============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 62 rings ring int. center anis. iso. PHE 6 1.000 27.330 111.963 272.987 -99.200 -91.000 PHE 7 1.000 31.570 113.637 279.123 -99.200 -91.000 TYR 11 0.840 49.947 114.003 275.667 -99.200 -91.000 PHE 13 1.000 49.203 123.897 275.127 -99.200 -91.000 TYR 14 0.840 53.547 115.990 277.947 -99.200 -91.000 PHE 21 1.000 50.013 122.717 265.893 -99.200 -91.000 TYR 33 0.840 44.977 109.613 256.060 -99.200 -91.000 TRP 37 1.040 43.103 106.267 264.460 -99.200 -91.000 TRP6 37 1.020 43.580 105.817 266.740 -99.200 -91.000 PHE 41 1.000 47.073 108.130 261.403 -99.200 -91.000 HIS 43 0.900 45.703 97.837 255.477 -99.200 -91.000 TRP 54 1.040 63.337 105.163 265.260 -99.200 -91.000 TRP6 54 1.020 64.247 103.240 266.320 -99.200 -91.000 TYR 58 0.840 53.820 110.837 261.767 -99.200 -91.000 HIS 75 0.900 41.877 119.313 263.367 -99.200 -91.000 PHE 79 1.000 31.403 118.920 266.487 -99.200 -91.000 HIS 87 0.900 40.047 131.083 263.350 -99.200 -91.000 TRP 92 1.040 36.447 120.743 262.477 -99.200 -91.000 TRP6 92 1.020 37.460 118.687 261.927 -99.200 -91.000 TRP 112 1.040 41.043 127.587 267.540 -99.200 -91.000 TRP6 112 1.020 42.877 127.720 269.030 -99.200 -91.000 TYR 125 0.840 28.213 121.017 267.197 -99.200 -91.000 TYR 128 0.840 29.040 113.520 268.553 -99.200 -91.000 TRP 136 1.040 28.983 104.103 266.563 -99.200 -91.000 TRP6 136 1.020 29.693 104.310 268.820 -99.200 -91.000 HIS 143 0.900 34.313 107.713 275.187 -99.200 -91.000 TRP 148 1.040 46.750 106.843 273.557 -99.200 -91.000 TRP6 148 1.020 46.273 107.343 271.277 -99.200 -91.000 TYR 157 0.840 44.073 97.257 277.637 -99.200 -91.000 HIS 158 0.900 37.593 99.070 283.600 -99.200 -91.000 TYR 177 0.840 36.543 85.733 268.330 -99.200 -91.000 HIS 184 0.900 44.197 89.883 259.733 -99.200 -91.000 TYR 190 0.840 40.293 101.233 264.420 -99.200 -91.000 PHE 192 1.000 32.153 96.307 267.893 -99.200 -91.000 TRP 210 1.040 36.247 85.237 277.893 -99.200 -91.000 TRP6 210 1.020 35.240 84.943 279.997 -99.200 -91.000 TRP 215 1.040 47.777 90.680 274.857 -99.200 -91.000 TRP6 215 1.020 48.043 92.747 275.977 -99.200 -91.000 PHE 216 1.000 46.960 92.133 283.230 -99.200 -91.000 PHE 232 1.000 38.033 80.053 274.060 -99.200 -91.000 TYR 233 0.840 47.137 79.020 276.163 -99.200 -91.000 PHE 234 1.000 45.210 86.073 272.973 -99.200 -91.000 PHE 236 1.000 51.760 87.247 275.130 -99.200 -91.000 TRP 250 1.040 38.963 75.603 273.627 -99.200 -91.000 TRP6 250 1.020 38.607 73.263 273.263 -99.200 -91.000 TYR 266 0.840 40.577 102.140 285.367 -99.200 -91.000 HIS 273 0.900 61.170 98.560 274.943 -99.200 -91.000 TRP 274 1.040 54.203 103.730 276.050 -99.200 -91.000 TRP6 274 1.020 52.987 104.477 274.170 -99.200 -91.000 HIS 276 0.900 60.210 101.747 268.683 -99.200 -91.000 TRP 308 1.040 50.633 116.480 282.753 -99.200 -91.000 TRP6 308 1.020 52.883 116.730 283.397 -99.200 -91.000 TYR 328 0.840 58.303 99.787 284.933 -99.200 -91.000 HIS 338 0.900 62.287 83.107 284.547 -99.200 -91.000 TRP 341 1.040 55.773 79.483 281.530 -99.200 -91.000 TRP6 341 1.020 57.353 80.783 280.257 -99.200 -91.000 TYR 359 0.840 67.543 87.547 270.960 -99.200 -91.000 TYR 362 0.840 71.523 91.553 271.560 -99.200 -91.000 HIS 369 0.900 71.287 102.233 271.797 -99.200 -91.000 PHE 389 1.000 64.537 108.087 279.013 -99.200 -91.000 PHE 394 1.000 65.393 103.613 279.907 -99.200 -91.000 PHE 411 1.000 44.633 78.107 288.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k1qE1 MET 1 HA -0.48 -0.13 0.22 -0.75 4.52 3.38 3k1qE1 MET 1 HB2 -0.14 0.09 -0.00 -0.04 2.15 2.06 3k1qE1 MET 1 HB3 0.27 -0.00 -0.15 -0.04 2.03 2.11 3k1qE1 MET 1 HG2 0.26 0.19 -0.01 -0.04 2.63 3.04 3k1qE1 MET 1 HG3 0.07 -0.58 -0.29 -0.04 2.56 1.73 3k1qE1 MET 1 HE3 -0.17 -0.03 0.11 -0.04 2.10 1.97 3k1qE1 ALA 2 H -0.17 0.17 0.10 -0.55 8.40 7.96 3k1qE1 ALA 2 HA 0.00 0.07 -0.27 -0.75 4.34 3.38 3k1qE1 ALA 2 HB3 -0.06 0.00 0.11 -0.04 1.41 1.42 3k1qE1 GLN 3 H 0.12 0.27 -0.08 -0.55 8.47 8.24 3k1qE1 GLN 3 HA 0.06 0.05 0.90 -0.75 4.36 4.61 3k1qE1 GLN 3 HB2 0.04 -0.02 -0.10 -0.04 2.15 2.02 3k1qE1 GLN 3 HB3 0.10 0.09 0.00 -0.04 2.02 2.17 3k1qE1 GLN 3 HG2 0.03 -0.03 -0.20 -0.04 2.40 2.16 3k1qE1 GLN 3 HG3 0.02 -0.01 -0.01 -0.04 2.39 2.35 3k1qE1 GLN 3 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.81 3k1qE1 GLN 3 HE22 0.02 0.02 -0.14 -0.04 7.69 7.55 3k1qE1 ARG 4 H 0.00 0.16 0.11 -0.55 8.46 8.19 3k1qE1 ARG 4 HA -0.71 0.10 0.08 -0.75 4.34 3.05 3k1qE1 ARG 4 HB2 -0.06 -0.01 0.14 -0.04 1.90 1.92 3k1qE1 ARG 4 HB3 -0.16 -0.02 0.20 -0.04 1.80 1.79 3k1qE1 ARG 4 HG2 0.01 0.02 0.09 -0.04 1.67 1.74 3k1qE1 ARG 4 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 3k1qE1 ARG 4 HD2 0.07 -0.00 -0.01 -0.04 3.22 3.25 3k1qE1 ARG 4 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 3k1qE1 GLN 5 H -0.11 0.97 0.20 -0.55 8.47 8.99 3k1qE1 GLN 5 HA 0.31 0.05 0.77 -0.75 4.36 4.74 3k1qE1 GLN 5 HB2 0.16 -0.02 0.06 -0.04 2.15 2.31 3k1qE1 GLN 5 HB3 0.07 -0.08 -0.11 -0.04 2.02 1.86 3k1qE1 GLN 5 HG2 0.14 0.03 -0.04 -0.04 2.40 2.49 3k1qE1 GLN 5 HG3 0.33 0.08 0.15 -0.04 2.39 2.91 3k1qE1 GLN 5 HE21 0.07 0.42 -0.09 -0.04 6.97 7.33 3k1qE1 GLN 5 HE22 0.27 -0.00 -0.02 -0.04 7.69 7.90 3k1qE1 PHE 6 H -0.73 0.20 -0.06 -0.55 8.34 7.20 3k1qE1 PHE 6 HA 0.12 0.20 0.60 -0.75 4.62 4.78 3k1qE1 PHE 6 HB2 -0.32 -0.36 0.12 -0.04 3.15 2.55 3k1qE1 PHE 6 HB3 -0.32 0.07 -0.01 -0.04 3.06 2.76 3k1qE1 PHE 6 HD2 0.04 0.07 -0.47 -0.04 7.28 6.87 3k1qE1 PHE 6 HE2 0.14 0.12 -0.22 -0.04 7.38 7.39 3k1qE1 PHE 6 HZ 0.11 0.04 -0.26 -0.04 7.32 7.18 3k1qE1 PHE 7 H 0.46 0.36 -0.16 -0.55 8.34 8.44 3k1qE1 PHE 7 HA 0.05 0.22 0.73 -0.75 4.62 4.87 3k1qE1 PHE 7 HB2 0.01 0.06 -0.02 -0.04 3.15 3.16 3k1qE1 PHE 7 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.97 3k1qE1 PHE 7 HD2 -0.03 -0.04 -0.13 -0.04 7.28 7.03 3k1qE1 PHE 7 HE2 -0.10 0.05 0.00 -0.04 7.38 7.29 3k1qE1 PHE 7 HZ -0.09 0.02 -0.01 -0.04 7.32 7.20 3k1qE1 GLY 8 H 0.13 0.49 0.04 -0.55 8.43 8.54 3k1qE1 GLY 8 HA2 0.13 0.22 0.37 -0.51 4.01 4.22 3k1qE1 GLY 8 HA3 0.09 0.01 0.46 -0.51 4.01 4.06 3k1qE1 LEU 9 H 0.10 0.14 0.03 -0.55 8.37 8.09 3k1qE1 LEU 9 HA 0.11 0.11 1.02 -0.75 4.35 4.84 3k1qE1 LEU 9 HB2 0.10 -0.09 0.01 -0.04 1.64 1.61 3k1qE1 LEU 9 HB3 0.10 -0.03 0.09 -0.04 1.64 1.77 3k1qE1 LEU 9 HG 0.17 0.24 -0.50 -0.04 1.64 1.51 3k1qE1 LEU 9 HD13 0.11 -0.05 -0.13 -0.04 0.93 0.81 3k1qE1 LEU 9 HD23 0.13 -0.02 -0.26 -0.04 0.89 0.70 3k1qE1 THR 10 H 0.12 0.47 0.24 -0.55 8.28 8.55 3k1qE1 THR 10 HA 0.19 0.05 0.52 -0.75 4.39 4.39 3k1qE1 THR 10 HB 0.21 0.12 0.12 -0.04 4.32 4.73 3k1qE1 THR 10 HG23 0.12 0.06 0.16 -0.04 1.22 1.52 3k1qE1 TYR 11 H 0.34 0.11 0.05 -0.55 8.29 8.24 3k1qE1 TYR 11 HA 0.20 0.16 1.04 -0.75 4.56 5.21 3k1qE1 TYR 11 HB2 0.25 -0.00 0.06 -0.04 3.06 3.32 3k1qE1 TYR 11 HB3 0.23 -0.05 0.08 -0.04 2.98 3.20 3k1qE1 TYR 11 HD2 0.24 -0.04 0.10 -0.04 7.15 7.41 3k1qE1 TYR 11 HE2 0.20 0.05 0.10 -0.04 6.85 7.16 3k1qE1 ASN 12 H 0.13 0.17 0.06 -0.55 8.53 8.34 3k1qE1 ASN 12 HA -0.00 0.07 0.42 -0.75 4.76 4.50 3k1qE1 ASN 12 HB2 -0.39 -0.05 0.08 -0.04 2.88 2.48 3k1qE1 ASN 12 HB3 -0.12 0.06 0.05 -0.04 2.79 2.74 3k1qE1 ASN 12 HD21 -0.31 -0.01 -0.04 -0.04 7.03 6.62 3k1qE1 ASN 12 HD22 0.03 0.09 0.08 -0.04 7.74 7.91 3k1qE1 PHE 13 H -0.15 0.08 0.06 -0.55 8.34 7.77 3k1qE1 PHE 13 HA -0.09 0.09 0.55 -0.75 4.62 4.42 3k1qE1 PHE 13 HB2 -0.16 -0.11 0.13 -0.04 3.15 2.96 3k1qE1 PHE 13 HB3 -0.09 0.22 0.09 -0.04 3.06 3.25 3k1qE1 PHE 13 HD2 -0.01 0.09 -0.12 -0.04 7.28 7.20 3k1qE1 PHE 13 HE2 0.07 0.14 -0.17 -0.04 7.38 7.38 3k1qE1 PHE 13 HZ 0.12 0.25 -0.05 -0.04 7.32 7.59 3k1qE1 TYR 14 H 0.11 0.25 0.07 -0.55 8.29 8.17 3k1qE1 TYR 14 HA -0.31 0.11 0.81 -0.75 4.56 4.42 3k1qE1 TYR 14 HB2 -0.10 0.05 0.21 -0.04 3.06 3.19 3k1qE1 TYR 14 HB3 -0.10 -0.03 0.18 -0.04 2.98 2.99 3k1qE1 TYR 14 HD2 -0.25 0.02 0.00 -0.04 7.15 6.88 3k1qE1 TYR 14 HE2 -0.72 0.02 -0.01 -0.04 6.85 6.10 3k1qE1 GLY 15 H -0.25 0.36 -0.15 -0.55 8.43 7.85 3k1qE1 GLY 15 HA2 -0.09 -0.00 0.29 -0.51 4.01 3.71 3k1qE1 GLY 15 HA3 -0.04 0.03 0.10 -0.51 4.01 3.59 3k1qE1 GLN 16 H 0.00 0.17 -0.91 -0.55 8.47 7.20 3k1qE1 GLN 16 HA -0.00 0.14 0.69 -0.75 4.36 4.43 3k1qE1 GLN 16 HB2 -0.02 -0.01 0.00 -0.04 2.15 2.07 3k1qE1 GLN 16 HB3 -0.07 0.02 0.00 -0.04 2.02 1.94 3k1qE1 GLN 16 HG2 -0.00 0.21 0.04 -0.04 2.40 2.60 3k1qE1 GLN 16 HG3 -0.03 0.02 -0.09 -0.04 2.39 2.25 3k1qE1 GLN 16 HE21 -0.04 0.04 -0.11 -0.04 6.97 6.82 3k1qE1 GLN 16 HE22 -0.06 0.01 -0.31 -0.04 7.69 7.29 3k1qE1 PRO 17 HA 0.15 0.12 0.46 -0.51 4.44 4.66 3k1qE1 PRO 17 HB2 0.03 0.00 0.19 -0.04 2.28 2.46 3k1qE1 PRO 17 HB3 0.03 0.00 0.11 -0.04 2.02 2.12 3k1qE1 PRO 17 HG2 -0.04 0.03 0.03 -0.04 2.03 2.01 3k1qE1 PRO 17 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.05 3k1qE1 PRO 17 HD2 -0.04 0.11 0.19 -0.04 3.68 3.90 3k1qE1 PRO 17 HD3 -0.00 0.16 0.19 -0.04 3.65 3.95 3k1qE1 ALA 18 H -0.18 0.46 -0.76 -0.55 8.40 7.38 3k1qE1 ALA 18 HA -0.41 0.15 0.58 -0.75 4.34 3.91 3k1qE1 ALA 18 HB3 -0.21 0.02 -0.18 -0.04 1.41 0.99 3k1qE1 PRO 19 HA -0.25 0.09 0.64 -0.51 4.44 4.41 3k1qE1 PRO 19 HB2 0.42 -0.04 -0.02 -0.04 2.28 2.60 3k1qE1 PRO 19 HB3 0.18 0.10 0.03 -0.04 2.02 2.29 3k1qE1 PRO 19 HG2 0.19 0.03 0.05 -0.04 2.03 2.25 3k1qE1 PRO 19 HG3 -0.08 0.12 -0.02 -0.04 2.03 2.00 3k1qE1 PRO 19 HD2 0.14 0.06 0.21 -0.04 3.68 4.04 3k1qE1 PRO 19 HD3 -0.43 0.16 0.15 -0.04 3.65 3.49 3k1qE1 LEU 20 H 0.09 0.15 0.07 -0.55 8.37 8.14 3k1qE1 LEU 20 HA -0.10 0.30 0.64 -0.75 4.35 4.43 3k1qE1 LEU 20 HB2 0.13 -0.07 0.24 -0.04 1.64 1.90 3k1qE1 LEU 20 HB3 0.05 0.26 0.32 -0.04 1.64 2.23 3k1qE1 LEU 20 HG -0.04 0.07 -0.12 -0.04 1.64 1.51 3k1qE1 LEU 20 HD13 0.03 -0.01 0.08 -0.04 0.93 1.00 3k1qE1 LEU 20 HD23 0.08 0.00 0.11 -0.04 0.89 1.04 3k1qE1 PHE 21 H -0.33 0.64 0.33 -0.55 8.34 8.42 3k1qE1 PHE 21 HA 0.00 0.07 0.53 -0.75 4.62 4.46 3k1qE1 PHE 21 HB2 0.01 -0.13 -0.06 -0.04 3.15 2.92 3k1qE1 PHE 21 HB3 0.03 0.04 -0.24 -0.04 3.06 2.85 3k1qE1 PHE 21 HD2 -0.05 -0.12 -0.33 -0.04 7.28 6.75 3k1qE1 PHE 21 HE2 -0.09 -0.06 0.02 -0.04 7.38 7.20 3k1qE1 PHE 21 HZ -0.12 -0.03 0.01 -0.04 7.32 7.14 3k1qE1 ASP 22 H 0.13 0.20 0.06 -0.55 8.40 8.24 3k1qE1 ASP 22 HA -0.12 0.17 0.78 -0.75 4.63 4.70 3k1qE1 ASP 22 HB2 -0.07 0.08 -0.29 -0.04 2.71 2.39 3k1qE1 ASP 22 HB3 -0.01 -0.11 -0.02 -0.04 2.70 2.52 3k1qE1 LEU 23 H 0.11 0.22 0.04 -0.55 8.37 8.20 3k1qE1 LEU 23 HA 0.11 0.08 -0.12 -0.75 4.35 3.67 3k1qE1 LEU 23 HB2 0.20 0.06 0.14 -0.04 1.64 2.01 3k1qE1 LEU 23 HB3 0.04 -0.04 0.21 -0.04 1.64 1.81 3k1qE1 LEU 23 HG -0.04 0.02 0.06 -0.04 1.64 1.64 3k1qE1 LEU 23 HD13 -0.00 0.02 0.04 -0.04 0.93 0.95 3k1qE1 LEU 23 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.83 3k1qE1 ASN 24 H 0.02 0.06 -0.04 -0.55 8.53 8.02 3k1qE1 ASN 24 HA 0.01 0.04 0.15 -0.75 4.76 4.20 3k1qE1 ASN 24 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.91 3k1qE1 ASN 24 HB3 -0.00 0.05 0.09 -0.04 2.79 2.89 3k1qE1 ASN 24 HD21 -0.01 0.03 0.02 -0.04 7.03 7.03 3k1qE1 ASN 24 HD22 -0.01 0.02 0.03 -0.04 7.74 7.74 3k1qE1 ASP 25 H 0.03 0.19 -0.16 -0.55 8.40 7.91 3k1qE1 ASP 25 HA 0.05 0.02 -0.03 -0.75 4.63 3.91 3k1qE1 ASP 25 HB2 0.02 0.06 0.14 -0.04 2.71 2.88 3k1qE1 ASP 25 HB3 0.06 0.01 0.10 -0.04 2.70 2.84 3k1qE1 LEU 26 H 0.08 0.52 -0.04 -0.55 8.37 8.38 3k1qE1 LEU 26 HA 0.13 -0.01 -0.17 -0.75 4.35 3.54 3k1qE1 LEU 26 HB2 0.03 0.16 0.04 -0.04 1.64 1.82 3k1qE1 LEU 26 HB3 0.02 0.01 -0.07 -0.04 1.64 1.56 3k1qE1 LEU 26 HG 0.14 -0.01 -0.08 -0.04 1.64 1.65 3k1qE1 LEU 26 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.77 3k1qE1 LEU 26 HD23 0.14 0.00 -0.08 -0.04 0.89 0.91 3k1qE1 GLN 27 H 0.02 0.45 -0.02 -0.55 8.47 8.37 3k1qE1 GLN 27 HA -0.00 0.06 0.51 -0.75 4.36 4.17 3k1qE1 GLN 27 HB2 -0.00 0.08 0.12 -0.04 2.15 2.31 3k1qE1 GLN 27 HB3 -0.01 -0.03 0.04 -0.04 2.02 1.98 3k1qE1 GLN 27 HG2 -0.05 -0.01 0.01 -0.04 2.40 2.31 3k1qE1 GLN 27 HG3 -0.03 0.11 -0.02 -0.04 2.39 2.42 3k1qE1 GLN 27 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 3k1qE1 GLN 27 HE22 -0.05 0.02 0.01 -0.04 7.69 7.63 3k1qE1 GLU 28 H 0.03 0.56 0.06 -0.55 8.60 8.70 3k1qE1 GLU 28 HA 0.00 -0.02 0.21 -0.75 4.29 3.74 3k1qE1 GLU 28 HB2 0.05 0.19 0.18 -0.04 2.09 2.47 3k1qE1 GLU 28 HB3 0.03 -0.08 0.05 -0.04 1.99 1.95 3k1qE1 GLU 28 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 3k1qE1 GLU 28 HG3 0.02 0.25 0.06 -0.04 2.34 2.63 3k1qE1 LEU 29 H 0.07 0.49 -0.23 -0.55 8.37 8.15 3k1qE1 LEU 29 HA 0.01 -0.06 0.19 -0.75 4.35 3.73 3k1qE1 LEU 29 HB2 0.18 0.00 -0.01 -0.04 1.64 1.76 3k1qE1 LEU 29 HB3 0.14 0.21 -0.01 -0.04 1.64 1.95 3k1qE1 LEU 29 HG 0.33 -0.02 -0.00 -0.04 1.64 1.91 3k1qE1 LEU 29 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 3k1qE1 LEU 29 HD23 0.27 -0.01 -0.10 -0.04 0.89 1.01 3k1qE1 ALA 30 H 0.00 0.59 -0.37 -0.55 8.40 8.08 3k1qE1 ALA 30 HA -0.10 -0.02 0.19 -0.75 4.34 3.66 3k1qE1 ALA 30 HB3 0.07 0.06 0.16 -0.04 1.41 1.66 3k1qE1 GLY 31 H -0.28 0.28 -0.38 -0.55 8.43 7.49 3k1qE1 GLY 31 HA2 -0.09 0.03 0.05 -0.51 4.01 3.49 3k1qE1 GLY 31 HA3 -0.14 -0.01 0.35 -0.51 4.01 3.70 3k1qE1 CYS 32 H -0.50 0.11 -0.07 -0.55 8.50 7.49 3k1qE1 CYS 32 HA -0.03 0.38 1.31 -0.75 4.58 5.49 3k1qE1 CYS 32 HB2 0.02 -0.01 0.13 -0.04 2.97 3.07 3k1qE1 CYS 32 HB3 -0.05 -0.04 -0.14 -0.04 2.97 2.69 3k1qE1 TYR 33 H -0.01 0.60 -0.05 -0.55 8.29 8.28 3k1qE1 TYR 33 HA 0.04 0.04 0.37 -0.75 4.56 4.26 3k1qE1 TYR 33 HB2 0.06 -0.10 0.21 -0.04 3.06 3.19 3k1qE1 TYR 33 HB3 0.07 0.08 0.13 -0.04 2.98 3.22 3k1qE1 TYR 33 HD2 0.08 0.02 -0.33 -0.04 7.15 6.89 3k1qE1 TYR 33 HE2 0.15 -0.01 -0.22 -0.04 6.85 6.73 3k1qE1 ALA 34 H 0.16 -0.19 0.26 -0.55 8.40 8.09 3k1qE1 ALA 34 HA 0.20 0.17 0.52 -0.75 4.34 4.48 3k1qE1 ALA 34 HB3 0.10 0.00 -0.06 -0.04 1.41 1.41 3k1qE1 ARG 35 H 0.05 -0.20 0.23 -0.55 8.46 7.99 3k1qE1 ARG 35 HA 0.06 0.16 0.65 -0.75 4.34 4.45 3k1qE1 ARG 35 HB2 -0.01 -0.18 0.20 -0.04 1.90 1.86 3k1qE1 ARG 35 HB3 -0.06 0.13 -0.11 -0.04 1.80 1.72 3k1qE1 ARG 35 HG2 -0.01 0.11 0.10 -0.04 1.67 1.82 3k1qE1 ARG 35 HG3 -0.04 -0.07 0.03 -0.04 1.67 1.55 3k1qE1 ARG 35 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.17 3k1qE1 ARG 35 HD3 -0.09 0.00 -0.00 -0.04 3.22 3.09 3k1qE1 PRO 36 HA -0.01 0.11 0.44 -0.51 4.44 4.48 3k1qE1 PRO 36 HB2 -0.03 0.05 -0.12 -0.04 2.28 2.14 3k1qE1 PRO 36 HB3 0.02 -0.03 0.09 -0.04 2.02 2.07 3k1qE1 PRO 36 HG2 -0.10 0.07 -0.02 -0.04 2.03 1.94 3k1qE1 PRO 36 HG3 0.22 0.04 -0.01 -0.04 2.03 2.24 3k1qE1 PRO 36 HD2 0.02 0.11 0.09 -0.04 3.68 3.86 3k1qE1 PRO 36 HD3 0.23 0.21 -0.07 -0.04 3.65 3.98 3k1qE1 TRP 37 H 0.16 0.15 0.02 -0.55 7.97 7.75 3k1qE1 TRP 37 HA -0.19 -0.03 0.37 -0.75 4.62 4.01 3k1qE1 TRP 37 HB2 -0.09 0.01 0.05 -0.04 3.23 3.15 3k1qE1 TRP 37 HB3 -0.03 0.02 0.14 -0.04 3.23 3.33 3k1qE1 TRP 37 HD1 0.18 0.04 -0.02 -0.04 7.22 7.38 3k1qE1 TRP 37 HE1 0.14 -0.09 -0.13 -0.04 10.20 10.07 3k1qE1 TRP 37 HE3 0.02 0.02 -0.03 -0.04 7.59 7.56 3k1qE1 TRP 37 HZ2 0.05 -0.04 -0.11 -0.04 7.44 7.29 3k1qE1 TRP 37 HZ3 -0.19 0.04 -0.07 -0.04 7.13 6.87 3k1qE1 TRP 37 HH2 0.35 -0.01 -0.09 -0.04 7.19 7.40 3k1qE1 THR 38 H 0.24 0.17 0.27 -0.55 8.28 8.41 3k1qE1 THR 38 HA -0.08 0.27 0.76 -0.75 4.39 4.59 3k1qE1 THR 38 HB -0.04 -0.10 0.11 -0.04 4.32 4.25 3k1qE1 THR 38 HG23 -0.09 0.05 -0.18 -0.04 1.22 0.97 3k1qE1 SER 39 H -0.04 0.25 0.10 -0.55 8.46 8.22 3k1qE1 SER 39 HA 0.39 0.05 0.28 -0.75 4.49 4.45 3k1qE1 SER 39 HB2 0.09 0.04 0.01 -0.04 3.95 4.05 3k1qE1 SER 39 HB3 -0.05 0.08 0.13 -0.04 3.93 4.05 3k1qE1 ARG 40 H 0.12 0.08 -0.29 -0.55 8.46 7.82 3k1qE1 ARG 40 HA 0.22 0.07 0.34 -0.75 4.34 4.22 3k1qE1 ARG 40 HB2 0.10 -0.00 0.10 -0.04 1.90 2.06 3k1qE1 ARG 40 HB3 0.34 0.09 0.09 -0.04 1.80 2.28 3k1qE1 ARG 40 HG2 0.15 0.07 0.06 -0.04 1.67 1.90 3k1qE1 ARG 40 HG3 0.10 -0.12 0.05 -0.04 1.67 1.66 3k1qE1 ARG 40 HD2 0.06 -0.00 0.06 -0.04 3.22 3.29 3k1qE1 ARG 40 HD3 0.06 -0.01 0.08 -0.04 3.22 3.30 3k1qE1 PHE 41 H 0.32 0.27 -0.15 -0.55 8.34 8.23 3k1qE1 PHE 41 HA 0.17 0.04 0.06 -0.75 4.62 4.14 3k1qE1 PHE 41 HB2 -0.03 0.00 0.09 -0.04 3.15 3.18 3k1qE1 PHE 41 HB3 0.32 0.03 0.08 -0.04 3.06 3.45 3k1qE1 PHE 41 HD2 -0.29 -0.00 -0.08 -0.04 7.28 6.87 3k1qE1 PHE 41 HE2 -0.24 0.05 -0.09 -0.04 7.38 7.05 3k1qE1 PHE 41 HZ -0.24 0.01 -0.03 -0.04 7.32 7.03 3k1qE1 SER 42 H 0.44 0.25 -0.11 -0.55 8.46 8.50 3k1qE1 SER 42 HA 0.08 -0.04 0.44 -0.75 4.49 4.22 3k1qE1 SER 42 HB2 0.15 0.08 0.09 -0.04 3.95 4.23 3k1qE1 SER 42 HB3 -0.02 -0.02 0.07 -0.04 3.93 3.92 3k1qE1 HIS 43 H 0.22 0.67 -0.10 -0.55 8.41 8.66 3k1qE1 HIS 43 HA 0.05 0.26 0.05 -0.75 4.63 4.24 3k1qE1 HIS 43 HB2 0.09 -0.04 0.03 -0.04 3.26 3.30 3k1qE1 HIS 43 HB3 0.09 0.06 -0.05 -0.04 3.20 3.26 3k1qE1 HIS 43 HD2 0.07 0.07 0.06 -0.04 6.97 7.13 3k1qE1 HIS 43 HE1 0.04 -0.03 0.08 -0.04 7.75 7.79 3k1qE1 LEU 44 H 0.00 0.31 -0.37 -0.55 8.37 7.76 3k1qE1 LEU 44 HA -0.16 0.04 0.71 -0.75 4.35 4.19 3k1qE1 LEU 44 HB2 -0.03 0.13 0.19 -0.04 1.64 1.89 3k1qE1 LEU 44 HB3 -0.06 -0.06 0.12 -0.04 1.64 1.59 3k1qE1 LEU 44 HG 0.13 0.21 -0.03 -0.04 1.64 1.91 3k1qE1 LEU 44 HD13 0.23 -0.03 -0.10 -0.04 0.93 0.99 3k1qE1 LEU 44 HD23 0.02 -0.02 0.03 -0.04 0.89 0.88 3k1qE1 ALA 45 H -0.19 0.63 0.15 -0.55 8.40 8.43 3k1qE1 ALA 45 HA -0.22 -0.00 0.23 -0.75 4.34 3.60 3k1qE1 ALA 45 HB3 -0.33 -0.03 0.07 -0.04 1.41 1.08 3k1qE1 ILE 46 H -0.09 0.67 0.09 -0.55 8.25 8.37 3k1qE1 ILE 46 HA -0.07 0.10 0.70 -0.75 4.18 4.16 3k1qE1 ILE 46 HB -0.00 0.08 0.27 -0.04 1.89 2.19 3k1qE1 ILE 46 HG12 -0.02 -0.07 0.04 -0.04 1.49 1.40 3k1qE1 ILE 46 HG13 -0.05 -0.00 -0.08 -0.04 1.21 1.03 3k1qE1 ILE 46 HG23 0.00 -0.02 0.04 -0.04 0.93 0.92 3k1qE1 ILE 46 HD13 -0.01 0.01 0.06 -0.04 0.88 0.90 3k1qE1 SER 47 H -0.12 0.36 -0.21 -0.55 8.46 7.94 3k1qE1 SER 47 HA -0.46 0.27 0.72 -0.75 4.49 4.26 3k1qE1 SER 47 HB2 -0.17 0.47 0.16 -0.04 3.95 4.37 3k1qE1 SER 47 HB3 -0.10 -0.07 0.18 -0.04 3.93 3.90 3k1qE1 THR 48 H -0.03 0.24 0.18 -0.55 8.28 8.12 3k1qE1 THR 48 HA 0.05 0.16 0.62 -0.75 4.39 4.48 3k1qE1 THR 48 HB 0.09 -0.00 0.13 -0.04 4.32 4.50 3k1qE1 THR 48 HG23 0.16 0.01 0.03 -0.04 1.22 1.37 3k1qE1 GLY 49 H -0.03 0.01 -0.29 -0.55 8.43 7.58 3k1qE1 GLY 49 HA2 0.01 0.19 0.88 -0.51 4.01 4.58 3k1qE1 GLY 49 HA3 0.00 0.00 0.21 -0.51 4.01 3.71 3k1qE1 SER 50 H -0.04 0.10 -0.07 -0.55 8.46 7.91 3k1qE1 SER 50 HA -0.02 0.05 0.41 -0.75 4.49 4.17 3k1qE1 SER 50 HB2 -0.02 0.14 -0.17 -0.04 3.95 3.86 3k1qE1 SER 50 HB3 -0.04 -0.01 -0.08 -0.04 3.93 3.77 3k1qE1 LEU 51 H -0.02 0.15 -0.05 -0.55 8.37 7.90 3k1qE1 LEU 51 HA -0.06 0.30 0.51 -0.75 4.35 4.34 3k1qE1 LEU 51 HB2 -0.03 -0.07 0.19 -0.04 1.64 1.69 3k1qE1 LEU 51 HB3 -0.06 -0.00 0.13 -0.04 1.64 1.67 3k1qE1 LEU 51 HG -0.03 -0.00 -0.19 -0.04 1.64 1.37 3k1qE1 LEU 51 HD13 -0.02 -0.03 0.04 -0.04 0.93 0.87 3k1qE1 LEU 51 HD23 -0.07 0.07 0.28 -0.04 0.89 1.14 3k1qE1 PRO 52 HA -0.01 0.02 0.41 -0.51 4.44 4.36 3k1qE1 PRO 52 HB2 -0.03 0.03 0.10 -0.04 2.28 2.33 3k1qE1 PRO 52 HB3 -0.00 0.02 -0.03 -0.04 2.02 1.97 3k1qE1 PRO 52 HG2 -0.05 0.06 -0.01 -0.04 2.03 1.98 3k1qE1 PRO 52 HG3 -0.03 0.00 -0.04 -0.04 2.03 1.92 3k1qE1 PRO 52 HD2 -0.08 0.19 0.08 -0.04 3.68 3.82 3k1qE1 PRO 52 HD3 -0.06 0.16 -0.41 -0.04 3.65 3.31 3k1qE1 VAL 53 H 0.00 0.19 0.31 -0.55 8.24 8.20 3k1qE1 VAL 53 HA -0.07 0.01 0.87 -0.75 4.13 4.19 3k1qE1 VAL 53 HB 0.14 0.02 0.08 -0.04 2.12 2.32 3k1qE1 VAL 53 HG13 -0.02 0.03 0.10 -0.04 0.97 1.04 3k1qE1 VAL 53 HG23 0.05 -0.00 0.16 -0.04 0.95 1.12 3k1qE1 TRP 54 H -0.15 0.22 0.29 -0.55 7.97 7.79 3k1qE1 TRP 54 HA -0.01 0.35 0.52 -0.75 4.62 4.73 3k1qE1 TRP 54 HB2 -0.02 0.01 0.08 -0.04 3.23 3.25 3k1qE1 TRP 54 HB3 -0.02 -0.03 0.03 -0.04 3.23 3.17 3k1qE1 TRP 54 HD1 -0.02 0.02 0.00 -0.04 7.22 7.18 3k1qE1 TRP 54 HE1 -0.01 0.00 -0.05 -0.04 10.20 10.10 3k1qE1 TRP 54 HE3 -0.04 -0.01 -0.14 -0.04 7.59 7.35 3k1qE1 TRP 54 HZ2 -0.17 -0.03 -0.25 -0.04 7.44 6.95 3k1qE1 TRP 54 HZ3 -0.16 -0.03 -0.03 -0.04 7.13 6.87 3k1qE1 TRP 54 HH2 -0.38 0.00 0.03 -0.04 7.19 6.80 3k1qE1 SER 55 H 0.06 0.45 0.02 -0.55 8.46 8.44 3k1qE1 SER 55 HA 0.07 0.02 0.22 -0.75 4.49 4.05 3k1qE1 SER 55 HB2 0.03 0.06 -0.00 -0.04 3.95 3.99 3k1qE1 SER 55 HB3 0.09 0.32 0.05 -0.04 3.93 4.35 3k1qE1 ALA 56 H 0.06 0.11 0.09 -0.55 8.40 8.11 3k1qE1 ALA 56 HA 0.04 0.11 0.06 -0.75 4.34 3.81 3k1qE1 ALA 56 HB3 0.03 -0.01 0.11 -0.04 1.41 1.50 3k1qE1 ARG 57 H 0.06 -0.01 -0.08 -0.55 8.46 7.88 3k1qE1 ARG 57 HA -0.13 0.20 0.82 -0.75 4.34 4.47 3k1qE1 ARG 57 HB2 0.04 -0.06 0.03 -0.04 1.90 1.87 3k1qE1 ARG 57 HB3 -0.25 0.02 -0.03 -0.04 1.80 1.50 3k1qE1 ARG 57 HG2 -0.04 0.01 -0.17 -0.04 1.67 1.42 3k1qE1 ARG 57 HG3 -0.03 -0.05 -0.04 -0.04 1.67 1.52 3k1qE1 ARG 57 HD2 -0.14 -0.07 0.01 -0.04 3.22 2.98 3k1qE1 ARG 57 HD3 -0.19 0.10 0.13 -0.04 3.22 3.22 3k1qE1 TYR 58 H 0.12 0.00 -0.33 -0.55 8.29 7.52 3k1qE1 TYR 58 HA -0.04 0.26 0.92 -0.75 4.56 4.95 3k1qE1 TYR 58 HB2 -0.06 -0.07 0.08 -0.04 3.06 2.97 3k1qE1 TYR 58 HB3 -0.10 0.07 0.11 -0.04 2.98 3.02 3k1qE1 TYR 58 HD2 -0.03 -0.10 -0.16 -0.04 7.15 6.82 3k1qE1 TYR 58 HE2 0.05 -0.01 -0.15 -0.04 6.85 6.69 3k1qE1 PRO 59 HA 0.16 0.02 0.29 -0.51 4.44 4.40 3k1qE1 PRO 59 HB2 -0.02 -0.08 0.11 -0.04 2.28 2.25 3k1qE1 PRO 59 HB3 0.51 0.00 0.06 -0.04 2.02 2.55 3k1qE1 PRO 59 HG2 0.07 0.07 -0.01 -0.04 2.03 2.12 3k1qE1 PRO 59 HG3 0.16 0.08 -0.03 -0.04 2.03 2.19 3k1qE1 PRO 59 HD2 -0.05 0.27 0.26 -0.04 3.68 4.12 3k1qE1 PRO 59 HD3 -0.05 0.20 -0.22 -0.04 3.65 3.54 3k1qE1 SER 60 H -0.22 0.08 -0.04 -0.55 8.46 7.73 3k1qE1 SER 60 HA -0.52 0.33 1.12 -0.75 4.49 4.67 3k1qE1 SER 60 HB2 -0.73 -0.01 0.40 -0.04 3.95 3.57 3k1qE1 SER 60 HB3 -1.34 0.07 0.04 -0.04 3.93 2.66 3k1qE1 VAL 61 H -0.34 0.21 0.22 -0.55 8.24 7.78 3k1qE1 VAL 61 HA -0.20 0.16 0.68 -0.75 4.13 4.01 3k1qE1 VAL 61 HB -0.17 -0.04 0.18 -0.04 2.12 2.05 3k1qE1 VAL 61 HG13 -0.10 -0.00 -0.06 -0.04 0.97 0.77 3k1qE1 VAL 61 HG23 -0.16 0.04 0.14 -0.04 0.95 0.92 3k1qE1 ALA 62 H -0.33 0.24 0.02 -0.55 8.40 7.80 3k1qE1 ALA 62 HA -0.13 0.07 0.22 -0.75 4.34 3.74 3k1qE1 ALA 62 HB3 -0.46 0.04 0.07 -0.04 1.41 1.01 3k1qE1 SER 63 H -0.23 0.00 -0.39 -0.55 8.46 7.29 3k1qE1 SER 63 HA -0.10 0.03 0.19 -0.75 4.49 3.85 3k1qE1 SER 63 HB2 0.10 0.07 0.15 -0.04 3.95 4.23 3k1qE1 SER 63 HB3 -0.03 0.37 0.26 -0.04 3.93 4.49 3k1qE1 ARG 64 H -0.07 0.29 -0.50 -0.55 8.46 7.63 3k1qE1 ARG 64 HA 0.17 -0.02 -0.22 -0.75 4.34 3.52 3k1qE1 ARG 64 HB2 -0.31 0.14 0.18 -0.04 1.90 1.87 3k1qE1 ARG 64 HB3 -0.48 -0.05 0.08 -0.04 1.80 1.32 3k1qE1 ARG 64 HG2 -0.67 -0.05 0.02 -0.04 1.67 0.93 3k1qE1 ARG 64 HG3 -0.08 0.05 0.11 -0.04 1.67 1.71 3k1qE1 ARG 64 HD2 -0.32 -0.02 0.14 -0.04 3.22 2.99 3k1qE1 ARG 64 HD3 -0.47 -0.04 0.04 -0.04 3.22 2.70 3k1qE1 ASN 65 H -0.22 0.25 -0.11 -0.55 8.53 7.90 3k1qE1 ASN 65 HA -0.42 -0.02 0.27 -0.75 4.76 3.84 3k1qE1 ASN 65 HB2 -0.59 0.13 0.15 -0.04 2.88 2.54 3k1qE1 ASN 65 HB3 -1.53 0.00 -0.04 -0.04 2.79 1.18 3k1qE1 ASN 65 HD21 0.07 -0.03 -0.10 -0.04 7.03 6.93 3k1qE1 ASN 65 HD22 -0.22 0.01 -0.09 -0.04 7.74 7.40 3k1qE1 ILE 66 H -0.30 0.63 0.07 -0.55 8.25 8.09 3k1qE1 ILE 66 HA -0.20 0.01 0.62 -0.75 4.18 3.85 3k1qE1 ILE 66 HB -0.08 0.23 0.17 -0.04 1.89 2.16 3k1qE1 ILE 66 HG12 -0.18 0.08 -0.00 -0.04 1.49 1.34 3k1qE1 ILE 66 HG13 -0.02 -0.16 -0.07 -0.04 1.21 0.92 3k1qE1 ILE 66 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.84 3k1qE1 ILE 66 HD13 -0.17 0.01 -0.01 -0.04 0.88 0.66 3k1qE1 VAL 67 H 0.03 0.50 -0.25 -0.55 8.24 7.97 3k1qE1 VAL 67 HA 0.12 0.15 -0.03 -0.75 4.13 3.61 3k1qE1 VAL 67 HB 0.31 0.01 -0.06 -0.04 2.12 2.34 3k1qE1 VAL 67 HG13 0.16 -0.01 -0.07 -0.04 0.97 1.01 3k1qE1 VAL 67 HG23 0.03 0.08 -0.07 -0.04 0.95 0.95 3k1qE1 VAL 68 H 0.05 0.64 0.06 -0.55 8.24 8.44 3k1qE1 VAL 68 HA -0.00 -0.02 0.74 -0.75 4.13 4.10 3k1qE1 VAL 68 HB -0.24 -0.02 0.12 -0.04 2.12 1.94 3k1qE1 VAL 68 HG13 -0.34 0.05 0.05 -0.04 0.97 0.69 3k1qE1 VAL 68 HG23 -0.23 -0.03 -0.01 -0.04 0.95 0.64 3k1qE1 ASN 69 H 0.14 0.57 -0.27 -0.55 8.53 8.43 3k1qE1 ASN 69 HA 0.22 -0.04 0.29 -0.75 4.76 4.48 3k1qE1 ASN 69 HB2 0.66 0.02 0.09 -0.04 2.88 3.61 3k1qE1 ASN 69 HB3 0.18 0.21 0.23 -0.04 2.79 3.37 3k1qE1 ASN 69 HD21 0.18 0.06 -0.06 -0.04 7.03 7.17 3k1qE1 ASN 69 HD22 0.57 -0.01 0.03 -0.04 7.74 8.28 3k1qE1 THR 70 H 0.18 0.45 -0.03 -0.55 8.28 8.33 3k1qE1 THR 70 HA 0.25 -0.04 0.12 -0.75 4.39 3.96 3k1qE1 THR 70 HB 0.25 -0.05 -0.11 -0.04 4.32 4.37 3k1qE1 THR 70 HG23 0.33 -0.02 0.06 -0.04 1.22 1.55 3k1qE1 LEU 71 H 0.14 0.66 -0.22 -0.55 8.37 8.41 3k1qE1 LEU 71 HA 0.10 -0.05 0.26 -0.75 4.35 3.91 3k1qE1 LEU 71 HB2 0.11 -0.03 0.06 -0.04 1.64 1.73 3k1qE1 LEU 71 HB3 0.09 0.22 0.24 -0.04 1.64 2.14 3k1qE1 LEU 71 HG 0.26 -0.02 -0.22 -0.04 1.64 1.62 3k1qE1 LEU 71 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 3k1qE1 LEU 71 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.81 3k1qE1 LEU 72 H 0.09 0.48 0.05 -0.55 8.37 8.45 3k1qE1 LEU 72 HA -0.10 -0.07 0.45 -0.75 4.35 3.87 3k1qE1 LEU 72 HB2 0.09 0.18 0.13 -0.04 1.64 1.99 3k1qE1 LEU 72 HB3 0.04 -0.04 -0.05 -0.04 1.64 1.55 3k1qE1 LEU 72 HG -0.00 -0.05 0.04 -0.04 1.64 1.59 3k1qE1 LEU 72 HD13 0.05 -0.00 0.05 -0.04 0.93 0.99 3k1qE1 LEU 72 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 3k1qE1 GLY 73 H 0.14 0.76 -0.09 -0.55 8.43 8.69 3k1qE1 GLY 73 HA2 0.15 -0.12 0.34 -0.51 4.01 3.87 3k1qE1 GLY 73 HA3 0.19 0.05 0.27 -0.51 4.01 4.01 3k1qE1 ALA 74 H 0.15 0.52 -0.26 -0.55 8.40 8.26 3k1qE1 ALA 74 HA 0.27 0.04 0.73 -0.75 4.34 4.62 3k1qE1 ALA 74 HB3 -0.05 -0.02 0.18 -0.04 1.41 1.48 3k1qE1 HIS 75 H 0.35 0.31 0.14 -0.55 8.41 8.67 3k1qE1 HIS 75 HA 0.25 0.12 -0.14 -0.75 4.63 4.11 3k1qE1 HIS 75 HB2 -0.31 -0.02 -0.10 -0.04 3.26 2.79 3k1qE1 HIS 75 HB3 -0.19 -0.02 0.01 -0.04 3.20 2.96 3k1qE1 HIS 75 HD2 -1.98 -0.06 -0.25 -0.04 6.97 4.63 3k1qE1 HIS 75 HE1 -0.03 -0.06 -0.22 -0.04 7.75 7.39 3k1qE1 LEU 76 H -0.00 0.49 0.03 -0.55 8.37 8.34 3k1qE1 LEU 76 HA 0.55 0.03 0.71 -0.75 4.35 4.89 3k1qE1 LEU 76 HB2 -0.02 -0.04 0.19 -0.04 1.64 1.73 3k1qE1 LEU 76 HB3 0.05 0.01 -0.08 -0.04 1.64 1.57 3k1qE1 LEU 76 HG -0.08 -0.03 0.09 -0.04 1.64 1.57 3k1qE1 LEU 76 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 3k1qE1 LEU 76 HD23 -0.13 -0.02 -0.10 -0.04 0.89 0.60 3k1qE1 ASN 77 H 0.13 0.45 -0.12 -0.55 8.53 8.44 3k1qE1 ASN 77 HA 0.07 -0.13 0.31 -0.75 4.76 4.25 3k1qE1 ASN 77 HB2 0.01 -0.19 0.05 -0.04 2.88 2.71 3k1qE1 ASN 77 HB3 0.07 0.18 0.15 -0.04 2.79 3.15 3k1qE1 ASN 77 HD21 -0.03 -0.23 0.13 -0.04 7.03 6.85 3k1qE1 ASN 77 HD22 0.13 0.80 0.44 -0.04 7.74 9.06 3k1qE1 PRO 78 HA -0.05 -0.04 0.43 -0.51 4.44 4.26 3k1qE1 PRO 78 HB2 0.40 0.04 -0.08 -0.04 2.28 2.61 3k1qE1 PRO 78 HB3 0.22 -0.01 -0.63 -0.04 2.02 1.57 3k1qE1 PRO 78 HG2 0.45 0.10 0.05 -0.04 2.03 2.59 3k1qE1 PRO 78 HG3 0.12 0.06 0.09 -0.04 2.03 2.26 3k1qE1 PRO 78 HD2 0.26 0.07 -0.46 -0.04 3.68 3.51 3k1qE1 PRO 78 HD3 -0.02 0.12 -0.00 -0.04 3.65 3.70 3k1qE1 PHE 79 H 0.27 0.63 -0.26 -0.55 8.34 8.43 3k1qE1 PHE 79 HA -0.20 -0.06 0.13 -0.75 4.62 3.73 3k1qE1 PHE 79 HB2 -0.27 0.05 0.16 -0.04 3.15 3.04 3k1qE1 PHE 79 HB3 -0.20 0.03 0.09 -0.04 3.06 2.93 3k1qE1 PHE 79 HD2 -0.44 -0.03 -0.09 -0.04 7.28 6.68 3k1qE1 PHE 79 HE2 -0.31 0.17 0.03 -0.04 7.38 7.23 3k1qE1 PHE 79 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.15 3k1qE1 ALA 80 H 0.03 0.41 -0.16 -0.55 8.40 8.12 3k1qE1 ALA 80 HA -0.15 0.04 -0.22 -0.75 4.34 3.26 3k1qE1 ALA 80 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 3k1qE1 GLY 81 H -0.06 0.33 -0.16 -0.55 8.43 8.00 3k1qE1 GLY 81 HA2 -0.03 -0.02 0.43 -0.51 4.01 3.87 3k1qE1 GLY 81 HA3 -0.03 -0.00 0.34 -0.51 4.01 3.81 3k1qE1 GLY 82 H -0.01 0.10 0.22 -0.55 8.43 8.19 3k1qE1 GLY 82 HA2 -0.00 0.14 0.28 -0.51 4.01 3.92 3k1qE1 GLY 82 HA3 -0.03 0.02 0.48 -0.51 4.01 3.96 3k1qE1 GLN 83 H 0.13 0.48 0.48 -0.55 8.47 9.02 3k1qE1 GLN 83 HA 0.08 0.02 0.58 -0.75 4.36 4.29 3k1qE1 GLN 83 HB2 0.06 0.02 0.01 -0.04 2.15 2.20 3k1qE1 GLN 83 HB3 0.03 0.11 -0.09 -0.04 2.02 2.03 3k1qE1 GLN 83 HG2 0.04 -0.02 -0.19 -0.04 2.40 2.19 3k1qE1 GLN 83 HG3 0.02 -0.06 -0.40 -0.04 2.39 1.91 3k1qE1 GLN 83 HE21 0.02 0.04 -0.17 -0.04 6.97 6.82 3k1qE1 GLN 83 HE22 0.01 -0.21 -0.62 -0.04 7.69 6.83 3k1qE1 ILE 84 H 0.07 0.51 0.21 -0.55 8.25 8.50 3k1qE1 ILE 84 HA 0.04 0.13 0.16 -0.75 4.18 3.76 3k1qE1 ILE 84 HB 0.16 0.16 0.54 -0.04 1.89 2.72 3k1qE1 ILE 84 HG12 -0.07 0.03 0.04 -0.04 1.49 1.44 3k1qE1 ILE 84 HG13 0.13 -0.10 -0.28 -0.04 1.21 0.92 3k1qE1 ILE 84 HG23 0.26 -0.03 -0.03 -0.04 0.93 1.10 3k1qE1 ILE 84 HD13 0.23 0.01 0.04 -0.04 0.88 1.11 3k1qE1 THR 85 H 0.05 0.47 0.07 -0.55 8.28 8.33 3k1qE1 THR 85 HA 0.13 0.11 0.89 -0.75 4.39 4.76 3k1qE1 THR 85 HB 0.05 0.29 0.12 -0.04 4.32 4.74 3k1qE1 THR 85 HG23 -0.01 -0.06 -0.05 -0.04 1.22 1.06 3k1qE1 SER 86 H 0.22 0.59 -0.53 -0.55 8.46 8.19 3k1qE1 SER 86 HA 0.30 0.14 0.75 -0.75 4.49 4.93 3k1qE1 SER 86 HB2 0.40 -0.06 0.04 -0.04 3.95 4.29 3k1qE1 SER 86 HB3 0.26 0.05 0.21 -0.04 3.93 4.41 3k1qE1 HIS 87 H 0.20 0.50 0.32 -0.55 8.41 8.88 3k1qE1 HIS 87 HA -0.03 0.10 -0.07 -0.75 4.63 3.88 3k1qE1 HIS 87 HB2 -0.04 -0.12 0.11 -0.04 3.26 3.16 3k1qE1 HIS 87 HB3 0.04 0.32 0.48 -0.04 3.20 3.99 3k1qE1 HIS 87 HD2 -0.15 -0.17 -0.10 -0.04 6.97 6.50 3k1qE1 HIS 87 HE1 0.13 -0.25 -0.06 -0.04 7.75 7.52 3k1qE1 GLN 88 H -0.01 0.23 -0.28 -0.55 8.47 7.87 3k1qE1 GLN 88 HA -0.10 -0.11 0.24 -0.75 4.36 3.63 3k1qE1 GLN 88 HB2 -0.63 0.14 0.42 -0.04 2.15 2.05 3k1qE1 GLN 88 HB3 -0.56 -0.09 0.19 -0.04 2.02 1.52 3k1qE1 GLN 88 HG2 -1.37 0.09 -0.27 -0.04 2.40 0.80 3k1qE1 GLN 88 HG3 -2.56 -0.02 0.05 -0.04 2.39 -0.18 3k1qE1 GLN 88 HE21 -0.12 -0.04 -0.03 -0.04 6.97 6.74 3k1qE1 GLN 88 HE22 -0.26 0.04 -0.08 -0.04 7.69 7.35 3k1qE1 GLY 89 H -0.07 0.11 0.01 -0.55 8.43 7.94 3k1qE1 GLY 89 HA2 -0.08 0.01 0.42 -0.51 4.01 3.85 3k1qE1 GLY 89 HA3 -0.13 0.05 0.79 -0.51 4.01 4.22 3k1qE1 ILE 90 H -0.22 0.31 -0.04 -0.55 8.25 7.75 3k1qE1 ILE 90 HA -0.20 0.12 0.08 -0.75 4.18 3.43 3k1qE1 ILE 90 HB -0.29 -0.07 0.04 -0.04 1.89 1.53 3k1qE1 ILE 90 HG12 -0.60 -0.01 -0.20 -0.04 1.49 0.63 3k1qE1 ILE 90 HG13 -0.30 0.05 -0.34 -0.04 1.21 0.58 3k1qE1 ILE 90 HG23 -0.52 0.06 -0.19 -0.04 0.93 0.24 3k1qE1 ILE 90 HD13 -0.51 -0.01 -0.16 -0.04 0.88 0.15 3k1qE1 THR 91 H -0.27 0.62 0.20 -0.55 8.28 8.27 3k1qE1 THR 91 HA -0.26 0.05 0.43 -0.75 4.39 3.85 3k1qE1 THR 91 HB -0.01 0.13 -0.35 -0.04 4.32 4.05 3k1qE1 THR 91 HG23 0.01 -0.00 -0.30 -0.04 1.22 0.88 3k1qE1 TRP 92 H 0.02 0.17 0.12 -0.55 7.97 7.74 3k1qE1 TRP 92 HA 0.05 0.10 0.79 -0.75 4.62 4.82 3k1qE1 TRP 92 HB2 0.08 0.01 0.12 -0.04 3.23 3.40 3k1qE1 TRP 92 HB3 0.03 -0.00 0.05 -0.04 3.23 3.27 3k1qE1 TRP 92 HD1 0.12 -0.03 0.05 -0.04 7.22 7.32 3k1qE1 TRP 92 HE1 0.08 0.49 0.15 -0.04 10.20 10.88 3k1qE1 TRP 92 HE3 0.03 0.16 -0.01 -0.04 7.59 7.72 3k1qE1 TRP 92 HZ2 -0.46 -0.06 -0.15 -0.04 7.44 6.74 3k1qE1 TRP 92 HZ3 0.03 -0.02 -0.19 -0.04 7.13 6.91 3k1qE1 TRP 92 HH2 -0.13 -0.06 -0.09 -0.04 7.19 6.87 3k1qE1 ARG 93 H 0.27 0.50 0.29 -0.55 8.46 8.97 3k1qE1 ARG 93 HA 0.11 0.04 0.07 -0.75 4.34 3.81 3k1qE1 ARG 93 HB2 0.14 0.06 -0.02 -0.04 1.90 2.05 3k1qE1 ARG 93 HB3 0.09 -0.06 0.00 -0.04 1.80 1.79 3k1qE1 ARG 93 HG2 0.06 -0.02 -0.13 -0.04 1.67 1.54 3k1qE1 ARG 93 HG3 0.09 -0.05 -0.49 -0.04 1.67 1.18 3k1qE1 ARG 93 HD2 0.09 -0.06 -0.29 -0.04 3.22 2.91 3k1qE1 ARG 93 HD3 0.06 -0.06 -0.13 -0.04 3.22 3.05 3k1qE1 ASP 94 H 0.22 0.25 -0.50 -0.55 8.40 7.82 3k1qE1 ASP 94 HA 0.10 0.18 0.68 -0.75 4.63 4.84 3k1qE1 ASP 94 HB2 0.06 0.00 -0.06 -0.04 2.71 2.67 3k1qE1 ASP 94 HB3 0.07 0.11 -0.52 -0.04 2.70 2.32 3k1qE1 PRO 95 HA 0.16 0.17 0.36 -0.51 4.44 4.62 3k1qE1 PRO 95 HB2 0.17 0.02 0.04 -0.04 2.28 2.47 3k1qE1 PRO 95 HB3 0.15 0.09 0.13 -0.04 2.02 2.34 3k1qE1 PRO 95 HG2 0.08 -0.00 0.09 -0.04 2.03 2.15 3k1qE1 PRO 95 HG3 0.08 0.06 0.09 -0.04 2.03 2.22 3k1qE1 PRO 95 HD2 0.07 0.09 0.19 -0.04 3.68 3.99 3k1qE1 PRO 95 HD3 0.09 0.20 0.21 -0.04 3.65 4.11 3k1qE1 VAL 96 H 0.05 0.08 -0.26 -0.55 8.24 7.56 3k1qE1 VAL 96 HA 0.06 0.30 0.97 -0.75 4.13 4.70 3k1qE1 VAL 96 HB -0.08 0.05 0.20 -0.04 2.12 2.25 3k1qE1 VAL 96 HG13 0.05 0.00 -0.08 -0.04 0.97 0.91 3k1qE1 VAL 96 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.85 3k1qE1 LEU 97 H -0.12 0.41 -0.44 -0.55 8.37 7.67 3k1qE1 LEU 97 HA -0.08 0.11 0.34 -0.75 4.35 3.96 3k1qE1 LEU 97 HB2 -1.94 -0.03 0.12 -0.04 1.64 -0.25 3k1qE1 LEU 97 HB3 -1.22 0.04 -0.04 -0.04 1.64 0.38 3k1qE1 LEU 97 HG -0.73 0.18 -0.45 -0.04 1.64 0.60 3k1qE1 LEU 97 HD13 -0.65 -0.01 -0.24 -0.04 0.93 -0.01 3k1qE1 LEU 97 HD23 -1.41 -0.01 -0.08 -0.04 0.89 -0.65 3k1qE1 SER 98 H -0.13 0.29 -0.64 -0.55 8.46 7.43 3k1qE1 SER 98 HA -0.08 0.09 0.51 -0.75 4.49 4.25 3k1qE1 SER 98 HB2 -0.02 -0.10 -0.08 -0.04 3.95 3.71 3k1qE1 SER 98 HB3 -0.01 -0.01 0.04 -0.04 3.93 3.90 3k1qE1 SER 99 H 0.16 0.21 -0.75 -0.55 8.46 7.53 3k1qE1 SER 99 HA 0.18 0.12 0.34 -0.75 4.49 4.39 3k1qE1 SER 99 HB2 0.09 -0.12 -0.17 -0.04 3.95 3.71 3k1qE1 SER 99 HB3 0.10 0.09 0.01 -0.04 3.93 4.10 3k1qE1 LEU 100 H 0.16 0.36 0.18 -0.55 8.37 8.53 3k1qE1 LEU 100 HA 0.01 0.07 0.89 -0.75 4.35 4.56 3k1qE1 LEU 100 HB2 -0.34 -0.00 -0.05 -0.04 1.64 1.20 3k1qE1 LEU 100 HB3 -0.04 0.00 -0.08 -0.04 1.64 1.48 3k1qE1 LEU 100 HG 0.09 0.07 0.22 -0.04 1.64 1.98 3k1qE1 LEU 100 HD13 -0.05 -0.02 -0.12 -0.04 0.93 0.70 3k1qE1 LEU 100 HD23 0.16 -0.02 -0.14 -0.04 0.89 0.86 3k1qE1 ALA 101 H -0.08 0.82 0.38 -0.55 8.40 8.97 3k1qE1 ALA 101 HA -0.03 0.23 0.79 -0.75 4.34 4.56 3k1qE1 ALA 101 HB3 -0.01 0.02 0.07 -0.04 1.41 1.45 3k1qE1 PRO 102 HA -0.15 0.04 0.29 -0.51 4.44 4.11 3k1qE1 PRO 102 HB2 -0.07 -0.02 0.15 -0.04 2.28 2.29 3k1qE1 PRO 102 HB3 -0.09 0.03 0.02 -0.04 2.02 1.94 3k1qE1 PRO 102 HG2 -0.04 0.02 0.02 -0.04 2.03 1.98 3k1qE1 PRO 102 HG3 -0.04 0.04 0.04 -0.04 2.03 2.03 3k1qE1 PRO 102 HD2 -0.03 0.11 0.17 -0.04 3.68 3.88 3k1qE1 PRO 102 HD3 -0.05 0.19 0.05 -0.04 3.65 3.81 3k1qE1 VAL 103 H -0.08 0.34 -0.88 -0.55 8.24 7.07 3k1qE1 VAL 103 HA -0.06 0.17 0.55 -0.75 4.13 4.04 3k1qE1 VAL 103 HB -0.04 0.08 -0.65 -0.04 2.12 1.46 3k1qE1 VAL 103 HG13 -0.03 -0.03 -0.21 -0.04 0.97 0.66 3k1qE1 VAL 103 HG23 -0.03 0.04 -0.07 -0.04 0.95 0.85 3k1qE1 PRO 104 HA 0.00 0.06 0.53 -0.51 4.44 4.51 3k1qE1 PRO 104 HB2 -0.03 -0.03 0.11 -0.04 2.28 2.28 3k1qE1 PRO 104 HB3 -0.01 0.10 0.13 -0.04 2.02 2.20 3k1qE1 PRO 104 HG2 -0.07 -0.02 0.09 -0.04 2.03 1.98 3k1qE1 PRO 104 HG3 -0.01 0.10 -0.01 -0.04 2.03 2.07 3k1qE1 PRO 104 HD2 -0.05 0.01 0.21 -0.04 3.68 3.81 3k1qE1 PRO 104 HD3 -0.05 0.46 0.14 -0.04 3.65 4.16 3k1qE1 ALA 105 H 0.02 0.15 0.06 -0.55 8.40 8.09 3k1qE1 ALA 105 HA 0.00 0.16 0.57 -0.75 4.34 4.33 3k1qE1 ALA 105 HB3 0.02 0.01 0.13 -0.04 1.41 1.54 3k1qE1 ILE 106 H 0.01 0.10 0.02 -0.55 8.25 7.83 3k1qE1 ILE 106 HA 0.00 0.08 0.61 -0.75 4.18 4.12 3k1qE1 ILE 106 HB 0.01 0.02 -0.03 -0.04 1.89 1.84 3k1qE1 ILE 106 HG12 0.01 0.01 0.03 -0.04 1.49 1.50 3k1qE1 ILE 106 HG13 0.02 -0.07 0.04 -0.04 1.21 1.16 3k1qE1 ILE 106 HG23 0.00 0.00 0.06 -0.04 0.93 0.95 3k1qE1 ILE 106 HD13 0.01 0.01 -0.12 -0.04 0.88 0.75 3k1qE1 GLN 107 H 0.02 0.03 -0.31 -0.55 8.47 7.67 3k1qE1 GLN 107 HA 0.02 0.18 0.83 -0.75 4.36 4.63 3k1qE1 GLN 107 HB2 0.04 -0.04 0.14 -0.04 2.15 2.25 3k1qE1 GLN 107 HB3 0.04 0.05 -0.00 -0.04 2.02 2.06 3k1qE1 GLN 107 HG2 0.02 -0.08 -0.06 -0.04 2.40 2.24 3k1qE1 GLN 107 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 3k1qE1 GLN 107 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 3k1qE1 GLN 107 HE22 0.01 0.00 -0.11 -0.04 7.69 7.56 3k1qE1 PRO 108 HA 0.03 0.23 0.76 -0.51 4.44 4.95 3k1qE1 PRO 108 HB2 -0.06 0.01 0.14 -0.04 2.28 2.33 3k1qE1 PRO 108 HB3 -0.03 0.05 0.01 -0.04 2.02 2.01 3k1qE1 PRO 108 HG2 -0.02 -0.02 -0.09 -0.04 2.03 1.85 3k1qE1 PRO 108 HG3 -0.03 -0.01 -0.03 -0.04 2.03 1.92 3k1qE1 PRO 108 HD2 0.00 0.03 0.10 -0.04 3.68 3.77 3k1qE1 PRO 108 HD3 -0.00 0.26 -0.35 -0.04 3.65 3.52 3k1qE1 PRO 109 HA 0.04 0.02 0.45 -0.51 4.44 4.44 3k1qE1 PRO 109 HB2 0.06 0.05 -0.08 -0.04 2.28 2.27 3k1qE1 PRO 109 HB3 0.04 -0.05 0.02 -0.04 2.02 1.99 3k1qE1 PRO 109 HG2 0.03 -0.01 0.01 -0.04 2.03 2.02 3k1qE1 PRO 109 HG3 0.03 -0.01 0.02 -0.04 2.03 2.02 3k1qE1 PRO 109 HD2 0.04 0.11 -0.13 -0.04 3.68 3.65 3k1qE1 PRO 109 HD3 0.02 0.07 0.03 -0.04 3.65 3.73 3k1qE1 PRO 110 HA 0.14 -0.08 0.57 -0.51 4.44 4.55 3k1qE1 PRO 110 HB2 0.21 0.34 0.11 -0.04 2.28 2.90 3k1qE1 PRO 110 HB3 0.16 0.22 0.26 -0.04 2.02 2.63 3k1qE1 PRO 110 HG2 0.14 0.03 0.10 -0.04 2.03 2.26 3k1qE1 PRO 110 HG3 0.12 -0.03 0.05 -0.04 2.03 2.13 3k1qE1 PRO 110 HD2 0.10 0.15 -0.19 -0.04 3.68 3.70 3k1qE1 PRO 110 HD3 0.08 -0.02 -0.10 -0.04 3.65 3.56 3k1qE1 VAL 111 H 0.15 0.01 0.18 -0.55 8.24 8.03 3k1qE1 VAL 111 HA 0.42 0.18 0.57 -0.75 4.13 4.54 3k1qE1 VAL 111 HB 0.20 -0.04 0.08 -0.04 2.12 2.32 3k1qE1 VAL 111 HG13 0.12 0.04 0.04 -0.04 0.97 1.13 3k1qE1 VAL 111 HG23 0.10 -0.03 -0.02 -0.04 0.95 0.96 3k1qE1 TRP 112 H 0.38 0.20 0.02 -0.55 7.97 8.02 3k1qE1 TRP 112 HA -0.08 0.06 -0.16 -0.75 4.62 3.68 3k1qE1 TRP 112 HB2 -0.91 0.12 0.08 -0.04 3.23 2.48 3k1qE1 TRP 112 HB3 -0.38 -0.13 0.06 -0.04 3.23 2.74 3k1qE1 TRP 112 HD1 -0.15 0.24 0.29 -0.04 7.22 7.56 3k1qE1 TRP 112 HE1 -0.05 -0.03 0.00 -0.04 10.20 10.09 3k1qE1 TRP 112 HE3 -0.02 -0.14 -0.66 -0.04 7.59 6.73 3k1qE1 TRP 112 HZ2 -0.01 0.02 0.04 -0.04 7.44 7.45 3k1qE1 TRP 112 HZ3 0.04 -0.11 0.01 -0.04 7.13 7.04 3k1qE1 TRP 112 HH2 0.07 0.10 0.10 -0.04 7.19 7.41 3k1qE1 ALA 113 H -0.11 0.16 -0.03 -0.55 8.40 7.88 3k1qE1 ALA 113 HA 0.17 0.21 1.12 -0.75 4.34 5.09 3k1qE1 ALA 113 HB3 -0.04 -0.00 -0.05 -0.04 1.41 1.28 3k1qE1 VAL 114 H 0.17 0.07 0.02 -0.55 8.24 7.96 3k1qE1 VAL 114 HA 0.74 0.02 -0.08 -0.75 4.13 4.05 3k1qE1 VAL 114 HB 0.25 0.09 0.09 -0.04 2.12 2.51 3k1qE1 VAL 114 HG13 0.28 0.01 0.02 -0.04 0.97 1.24 3k1qE1 VAL 114 HG23 0.13 -0.02 0.11 -0.04 0.95 1.13 3k1qE1 ALA 115 H 0.03 0.08 0.17 -0.55 8.40 8.13 3k1qE1 ALA 115 HA -0.14 0.06 0.72 -0.75 4.34 4.23 3k1qE1 ALA 115 HB3 -0.39 0.02 0.15 -0.04 1.41 1.14 3k1qE1 GLU 116 H -0.01 0.04 0.02 -0.55 8.60 8.11 3k1qE1 GLU 116 HA 0.09 0.24 0.51 -0.75 4.29 4.38 3k1qE1 GLU 116 HB2 -0.04 0.03 0.07 -0.04 2.09 2.11 3k1qE1 GLU 116 HB3 -0.13 -0.21 0.24 -0.04 1.99 1.85 3k1qE1 GLU 116 HG2 -0.14 0.09 0.04 -0.04 2.34 2.28 3k1qE1 GLU 116 HG3 -0.17 -0.04 0.03 -0.04 2.34 2.12 3k1qE1 ASN 117 H -0.13 0.14 0.10 -0.55 8.53 8.09 3k1qE1 ASN 117 HA 0.05 0.26 0.68 -0.75 4.76 5.00 3k1qE1 ASN 117 HB2 -0.15 -0.06 0.02 -0.04 2.88 2.65 3k1qE1 ASN 117 HB3 -0.02 0.00 0.05 -0.04 2.79 2.78 3k1qE1 ASN 117 HD21 0.14 0.52 -0.10 -0.04 7.03 7.55 3k1qE1 ASN 117 HD22 0.07 -0.07 -0.13 -0.04 7.74 7.57 3k1qE1 VAL 118 H 0.07 0.26 0.08 -0.55 8.24 8.09 3k1qE1 VAL 118 HA 0.02 0.20 0.95 -0.75 4.13 4.54 3k1qE1 VAL 118 HB 0.00 0.04 -0.22 -0.04 2.12 1.90 3k1qE1 VAL 118 HG13 -0.03 0.01 -0.06 -0.04 0.97 0.85 3k1qE1 VAL 118 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 3k1qE1 LEU 119 H 0.03 0.18 0.05 -0.55 8.37 8.09 3k1qE1 LEU 119 HA 0.08 0.18 0.68 -0.75 4.35 4.54 3k1qE1 LEU 119 HB2 0.08 0.02 -0.04 -0.04 1.64 1.66 3k1qE1 LEU 119 HB3 0.07 -0.01 0.15 -0.04 1.64 1.81 3k1qE1 LEU 119 HG 0.16 0.05 -0.21 -0.04 1.64 1.60 3k1qE1 LEU 119 HD13 0.20 0.00 -0.22 -0.04 0.93 0.87 3k1qE1 LEU 119 HD23 0.26 -0.01 -0.03 -0.04 0.89 1.06 3k1qE1 LEU 120 H 0.06 0.65 0.24 -0.55 8.37 8.77 3k1qE1 LEU 120 HA -0.00 0.01 0.66 -0.75 4.35 4.27 3k1qE1 LEU 120 HB2 0.05 0.25 0.26 -0.04 1.64 2.16 3k1qE1 LEU 120 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 3k1qE1 LEU 120 HG 0.04 0.01 -0.03 -0.04 1.64 1.62 3k1qE1 LEU 120 HD13 0.05 0.01 -0.16 -0.04 0.93 0.79 3k1qE1 LEU 120 HD23 0.04 0.01 -0.27 -0.04 0.89 0.63 3k1qE1 ASP 121 H -0.06 0.26 0.20 -0.55 8.40 8.26 3k1qE1 ASP 121 HA -0.34 0.44 0.90 -0.75 4.63 4.88 3k1qE1 ASP 121 HB2 -0.12 0.08 0.22 -0.04 2.71 2.85 3k1qE1 ASP 121 HB3 -0.28 -0.12 0.19 -0.04 2.70 2.45 3k1qE1 SER 122 H -0.16 0.34 -0.20 -0.55 8.46 7.89 3k1qE1 SER 122 HA -0.06 0.12 0.45 -0.75 4.49 4.24 3k1qE1 SER 122 HB2 -0.39 0.01 -0.05 -0.04 3.95 3.48 3k1qE1 SER 122 HB3 -1.07 0.02 -0.06 -0.04 3.93 2.79 3k1qE1 ASN 123 H -0.15 0.19 -0.22 -0.55 8.53 7.80 3k1qE1 ASN 123 HA 0.26 0.08 0.45 -0.75 4.76 4.79 3k1qE1 ASN 123 HB2 -0.24 0.03 0.02 -0.04 2.88 2.65 3k1qE1 ASN 123 HB3 -0.64 -0.02 0.05 -0.04 2.79 2.13 3k1qE1 ASN 123 HD21 -0.18 -0.00 -0.01 -0.04 7.03 6.80 3k1qE1 ASN 123 HD22 -0.13 0.03 -0.17 -0.04 7.74 7.42 3k1qE1 ASN 124 H -0.09 0.23 -0.23 -0.55 8.53 7.90 3k1qE1 ASN 124 HA -0.04 0.06 0.65 -0.75 4.76 4.68 3k1qE1 ASN 124 HB2 -0.08 -0.09 0.16 -0.04 2.88 2.84 3k1qE1 ASN 124 HB3 -0.05 0.25 0.16 -0.04 2.79 3.10 3k1qE1 ASN 124 HD21 -0.04 -0.08 0.13 -0.04 7.03 7.00 3k1qE1 ASN 124 HD22 -0.05 0.05 0.23 -0.04 7.74 7.93 3k1qE1 TYR 125 H 0.06 0.53 -0.60 -0.55 8.29 7.73 3k1qE1 TYR 125 HA -0.16 0.14 0.44 -0.75 4.56 4.22 3k1qE1 TYR 125 HB2 -0.37 0.17 -0.18 -0.04 3.06 2.63 3k1qE1 TYR 125 HB3 -0.25 0.01 0.11 -0.04 2.98 2.81 3k1qE1 TYR 125 HD2 -0.22 -0.05 -0.11 -0.04 7.15 6.74 3k1qE1 TYR 125 HE2 -0.09 -0.07 -0.07 -0.04 6.85 6.58 3k1qE1 PRO 126 HA -0.09 0.08 0.16 -0.51 4.44 4.08 3k1qE1 PRO 126 HB2 -0.17 0.01 0.13 -0.04 2.28 2.21 3k1qE1 PRO 126 HB3 -0.14 0.05 0.13 -0.04 2.02 2.02 3k1qE1 PRO 126 HG2 -0.48 -0.04 0.10 -0.04 2.03 1.57 3k1qE1 PRO 126 HG3 -0.26 0.10 0.11 -0.04 2.03 1.94 3k1qE1 PRO 126 HD2 -1.10 0.11 0.09 -0.04 3.68 2.73 3k1qE1 PRO 126 HD3 -0.32 0.38 0.33 -0.04 3.65 4.00 3k1qE1 THR 127 H -0.52 0.17 -0.08 -0.55 8.28 7.30 3k1qE1 THR 127 HA -0.01 -0.02 0.22 -0.75 4.39 3.82 3k1qE1 THR 127 HB 0.52 0.12 -0.02 -0.04 4.32 4.89 3k1qE1 THR 127 HG23 0.13 -0.01 -0.09 -0.04 1.22 1.22 3k1qE1 TYR 128 H 0.38 0.42 -0.20 -0.55 8.29 8.34 3k1qE1 TYR 128 HA 0.14 0.01 0.31 -0.75 4.56 4.26 3k1qE1 TYR 128 HB2 0.52 -0.05 0.05 -0.04 3.06 3.54 3k1qE1 TYR 128 HB3 0.20 0.25 0.07 -0.04 2.98 3.46 3k1qE1 TYR 128 HD2 -0.17 0.02 -0.30 -0.04 7.15 6.66 3k1qE1 TYR 128 HE2 -0.72 0.03 -0.14 -0.04 6.85 5.98 3k1qE1 VAL 129 H 0.24 0.38 -0.04 -0.55 8.24 8.27 3k1qE1 VAL 129 HA 0.09 0.08 0.54 -0.75 4.13 4.09 3k1qE1 VAL 129 HB 0.09 0.01 0.06 -0.04 2.12 2.24 3k1qE1 VAL 129 HG13 0.23 -0.02 -0.02 -0.04 0.97 1.12 3k1qE1 VAL 129 HG23 0.25 0.05 -0.05 -0.04 0.95 1.16 3k1qE1 LEU 130 H 0.03 0.58 -0.17 -0.55 8.37 8.26 3k1qE1 LEU 130 HA -0.01 -0.04 0.30 -0.75 4.35 3.85 3k1qE1 LEU 130 HB2 -0.02 -0.06 -0.07 -0.04 1.64 1.45 3k1qE1 LEU 130 HB3 -0.00 0.27 0.03 -0.04 1.64 1.90 3k1qE1 LEU 130 HG -0.02 0.02 -0.26 -0.04 1.64 1.34 3k1qE1 LEU 130 HD13 -0.02 -0.02 -0.01 -0.04 0.93 0.85 3k1qE1 LEU 130 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 3k1qE1 ASN 131 H -0.05 0.48 -0.18 -0.55 8.53 8.24 3k1qE1 ASN 131 HA -0.07 0.13 0.91 -0.75 4.76 4.97 3k1qE1 ASN 131 HB2 -0.04 0.02 -0.03 -0.04 2.88 2.79 3k1qE1 ASN 131 HB3 -0.06 0.06 0.15 -0.04 2.79 2.90 3k1qE1 ASN 131 HD21 -0.06 0.01 0.01 -0.04 7.03 6.95 3k1qE1 ASN 131 HD22 -0.05 0.03 0.03 -0.04 7.74 7.71 3k1qE1 LEU 132 H -0.10 0.34 -0.17 -0.55 8.37 7.90 3k1qE1 LEU 132 HA -0.31 0.14 0.28 -0.75 4.35 3.70 3k1qE1 LEU 132 HB2 -0.09 -0.12 0.13 -0.04 1.64 1.52 3k1qE1 LEU 132 HB3 -0.14 0.11 -0.02 -0.04 1.64 1.56 3k1qE1 LEU 132 HG -0.06 0.42 0.18 -0.04 1.64 2.13 3k1qE1 LEU 132 HD13 0.09 0.04 -0.06 -0.04 0.93 0.96 3k1qE1 LEU 132 HD23 -0.34 0.01 -0.05 -0.04 0.89 0.47 3k1qE1 SER 133 H -0.10 0.07 -0.03 -0.55 8.46 7.85 3k1qE1 SER 133 HA -0.10 0.13 0.54 -0.75 4.49 4.30 3k1qE1 SER 133 HB2 -0.05 0.04 -0.06 -0.04 3.95 3.85 3k1qE1 SER 133 HB3 -0.08 0.01 0.14 -0.04 3.93 3.96 3k1qE1 SER 134 H -0.09 0.17 -0.27 -0.55 8.46 7.73 3k1qE1 SER 134 HA -0.03 0.24 1.00 -0.75 4.49 4.94 3k1qE1 SER 134 HB2 -0.09 0.02 -0.04 -0.04 3.95 3.80 3k1qE1 SER 134 HB3 -0.07 -0.01 0.01 -0.04 3.93 3.81 3k1qE1 MET 135 H -0.22 0.63 0.19 -0.55 8.47 8.53 3k1qE1 MET 135 HA -0.27 0.04 0.76 -0.75 4.52 4.29 3k1qE1 MET 135 HB2 -0.91 0.17 0.03 -0.04 2.15 1.40 3k1qE1 MET 135 HB3 -1.18 -0.13 0.04 -0.04 2.03 0.73 3k1qE1 MET 135 HG2 -0.31 0.12 0.11 -0.04 2.63 2.51 3k1qE1 MET 135 HG3 -0.49 -0.11 0.04 -0.04 2.56 1.96 3k1qE1 MET 135 HE3 -0.11 -0.00 -0.06 -0.04 2.10 1.89 3k1qE1 TRP 136 H 0.04 0.35 -0.31 -0.55 7.97 7.50 3k1qE1 TRP 136 HA -0.20 -0.02 0.27 -0.75 4.62 3.92 3k1qE1 TRP 136 HB2 -0.18 0.16 0.09 -0.04 3.23 3.26 3k1qE1 TRP 136 HB3 -0.18 0.09 -0.02 -0.04 3.23 3.08 3k1qE1 TRP 136 HD1 -0.16 -0.01 -0.23 -0.04 7.22 6.78 3k1qE1 TRP 136 HE1 -0.24 0.00 -0.22 -0.04 10.20 9.71 3k1qE1 TRP 136 HE3 -0.11 -0.05 0.10 -0.04 7.59 7.49 3k1qE1 TRP 136 HZ2 -0.19 -0.07 -0.01 -0.04 7.44 7.13 3k1qE1 TRP 136 HZ3 0.00 0.06 0.04 -0.04 7.13 7.19 3k1qE1 TRP 136 HH2 -0.03 -0.02 -0.39 -0.04 7.19 6.71 3k1qE1 PRO 137 HA -0.69 -0.00 0.30 -0.51 4.44 3.54 3k1qE1 PRO 137 HB2 -0.29 -0.05 0.09 -0.04 2.28 1.99 3k1qE1 PRO 137 HB3 -0.39 0.01 0.15 -0.04 2.02 1.74 3k1qE1 PRO 137 HG2 -0.20 0.00 0.05 -0.04 2.03 1.84 3k1qE1 PRO 137 HG3 -0.19 0.01 0.08 -0.04 2.03 1.89 3k1qE1 PRO 137 HD2 -0.12 0.17 -0.55 -0.04 3.68 3.14 3k1qE1 PRO 137 HD3 -0.25 0.23 0.05 -0.04 3.65 3.65 3k1qE1 ILE 138 H -0.22 0.54 -0.04 -0.55 8.25 7.98 3k1qE1 ILE 138 HA -0.18 -0.05 0.25 -0.75 4.18 3.45 3k1qE1 ILE 138 HB 0.03 0.13 0.10 -0.04 1.89 2.12 3k1qE1 ILE 138 HG12 -0.31 -0.03 -0.02 -0.04 1.49 1.09 3k1qE1 ILE 138 HG13 -0.21 -0.08 -0.04 -0.04 1.21 0.85 3k1qE1 ILE 138 HG23 -0.12 -0.03 -0.11 -0.04 0.93 0.63 3k1qE1 ILE 138 HD13 -0.23 0.02 0.07 -0.04 0.88 0.69 3k1qE1 ASN 139 H -0.07 0.34 -0.22 -0.55 8.53 8.03 3k1qE1 ASN 139 HA -0.09 -0.10 0.16 -0.75 4.76 3.97 3k1qE1 ASN 139 HB2 0.13 0.20 0.15 -0.04 2.88 3.32 3k1qE1 ASN 139 HB3 -0.06 0.05 0.13 -0.04 2.79 2.86 3k1qE1 ASN 139 HD21 0.68 0.31 0.20 -0.04 7.03 8.17 3k1qE1 ASN 139 HD22 0.32 0.02 0.13 -0.04 7.74 8.17 3k1qE1 GLN 140 H -0.63 0.38 -0.16 -0.55 8.47 7.50 3k1qE1 GLN 140 HA -0.39 -0.01 0.19 -0.75 4.36 3.39 3k1qE1 GLN 140 HB2 -0.74 0.05 0.03 -0.04 2.15 1.45 3k1qE1 GLN 140 HB3 -0.52 0.21 0.17 -0.04 2.02 1.85 3k1qE1 GLN 140 HG2 -0.35 -0.04 -0.19 -0.04 2.40 1.77 3k1qE1 GLN 140 HG3 -0.34 -0.04 -0.00 -0.04 2.39 1.97 3k1qE1 GLN 140 HE21 -0.84 -0.12 -0.08 -0.04 6.97 5.89 3k1qE1 GLN 140 HE22 -0.52 0.11 -0.00 -0.04 7.69 7.24 3k1qE1 ASP 141 H -0.26 0.35 -0.02 -0.55 8.40 7.93 3k1qE1 ASP 141 HA -0.05 -0.07 0.35 -0.75 4.63 4.11 3k1qE1 ASP 141 HB2 -0.07 0.18 0.19 -0.04 2.71 2.97 3k1qE1 ASP 141 HB3 0.09 -0.11 0.04 -0.04 2.70 2.68 3k1qE1 VAL 142 H -0.13 0.62 -0.08 -0.55 8.24 8.10 3k1qE1 VAL 142 HA -0.01 -0.08 -0.01 -0.75 4.13 3.28 3k1qE1 VAL 142 HB 0.07 -0.09 0.07 -0.04 2.12 2.12 3k1qE1 VAL 142 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.80 3k1qE1 VAL 142 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.76 3k1qE1 HIS 143 H -0.26 0.52 0.01 -0.55 8.41 8.14 3k1qE1 HIS 143 HA -0.01 0.01 0.43 -0.75 4.63 4.31 3k1qE1 HIS 143 HB2 -0.04 0.15 0.19 -0.04 3.26 3.53 3k1qE1 HIS 143 HB3 -0.03 -0.07 0.11 -0.04 3.20 3.18 3k1qE1 HIS 143 HD2 0.07 -0.06 -0.21 -0.04 6.97 6.72 3k1qE1 HIS 143 HE1 0.24 -0.04 0.01 -0.04 7.75 7.92 3k1qE1 ILE 144 H -0.12 0.45 0.01 -0.55 8.25 8.03 3k1qE1 ILE 144 HA -0.29 -0.03 0.22 -0.75 4.18 3.32 3k1qE1 ILE 144 HB -0.23 -0.03 0.09 -0.04 1.89 1.68 3k1qE1 ILE 144 HG12 -0.08 -0.06 -0.04 -0.04 1.49 1.27 3k1qE1 ILE 144 HG13 -1.29 0.01 -0.09 -0.04 1.21 -0.21 3k1qE1 ILE 144 HG23 -0.14 0.11 0.03 -0.04 0.93 0.89 3k1qE1 ILE 144 HD13 -0.25 -0.00 -0.15 -0.04 0.88 0.44 3k1qE1 MET 145 H -0.17 0.62 -0.30 -0.55 8.47 8.06 3k1qE1 MET 145 HA -0.35 -0.07 -0.01 -0.75 4.52 3.34 3k1qE1 MET 145 HB2 -0.02 0.18 0.08 -0.04 2.15 2.34 3k1qE1 MET 145 HB3 0.04 0.01 0.05 -0.04 2.03 2.09 3k1qE1 MET 145 HG2 0.09 -0.05 -0.08 -0.04 2.63 2.55 3k1qE1 MET 145 HG3 0.13 -0.08 -0.02 -0.04 2.56 2.55 3k1qE1 MET 145 HE3 0.21 -0.03 -0.20 -0.04 2.10 2.05 3k1qE1 THR 146 H -0.04 0.66 0.13 -0.55 8.28 8.49 3k1qE1 THR 146 HA 0.06 -0.04 0.34 -0.75 4.39 4.00 3k1qE1 THR 146 HB 0.02 0.29 0.28 -0.04 4.32 4.87 3k1qE1 THR 146 HG23 0.04 -0.05 -0.03 -0.04 1.22 1.14 3k1qE1 MET 147 H -0.16 0.55 -0.11 -0.55 8.47 8.21 3k1qE1 MET 147 HA -0.00 -0.00 0.51 -0.75 4.52 4.26 3k1qE1 MET 147 HB2 -0.18 0.06 0.09 -0.04 2.15 2.08 3k1qE1 MET 147 HB3 -0.05 -0.04 0.24 -0.04 2.03 2.14 3k1qE1 MET 147 HG2 -0.02 -0.06 -0.05 -0.04 2.63 2.45 3k1qE1 MET 147 HG3 -0.00 -0.02 0.01 -0.04 2.56 2.51 3k1qE1 MET 147 HE3 0.03 -0.02 -0.10 -0.04 2.10 1.97 3k1qE1 TRP 148 H -0.03 0.56 -0.30 -0.55 7.97 7.66 3k1qE1 TRP 148 HA -0.11 0.08 0.77 -0.75 4.62 4.61 3k1qE1 TRP 148 HB2 -0.13 0.15 0.10 -0.04 3.23 3.31 3k1qE1 TRP 148 HB3 -0.24 -0.08 0.14 -0.04 3.23 3.01 3k1qE1 TRP 148 HD1 -0.17 0.05 -0.00 -0.04 7.22 7.06 3k1qE1 TRP 148 HE1 -0.04 -0.07 -0.05 -0.04 10.20 9.99 3k1qE1 TRP 148 HE3 -0.08 0.02 -0.06 -0.04 7.59 7.42 3k1qE1 TRP 148 HZ2 0.20 -0.06 -0.09 -0.04 7.44 7.44 3k1qE1 TRP 148 HZ3 -0.17 -0.01 -0.06 -0.04 7.13 6.85 3k1qE1 TRP 148 HH2 -0.61 -0.06 -0.08 -0.04 7.19 6.40 3k1qE1 ALA 149 H 0.14 0.44 0.15 -0.55 8.40 8.58 3k1qE1 ALA 149 HA 0.46 0.16 0.78 -0.75 4.34 4.98 3k1qE1 ALA 149 HB3 0.23 0.02 -0.11 -0.04 1.41 1.51 3k1qE1 LEU 150 H 0.12 0.58 0.24 -0.55 8.37 8.76 3k1qE1 LEU 150 HA 0.11 0.00 0.44 -0.75 4.35 4.16 3k1qE1 LEU 150 HB2 0.03 -0.00 -0.18 -0.04 1.64 1.45 3k1qE1 LEU 150 HB3 0.01 -0.03 -0.07 -0.04 1.64 1.51 3k1qE1 LEU 150 HG 0.05 0.20 0.08 -0.04 1.64 1.94 3k1qE1 LEU 150 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.71 3k1qE1 LEU 150 HD23 0.03 -0.03 -0.03 -0.04 0.89 0.81 3k1qE1 SER 151 H 0.19 0.19 -0.60 -0.55 8.46 7.69 3k1qE1 SER 151 HA 0.07 0.14 0.16 -0.75 4.49 4.11 3k1qE1 SER 151 HB2 0.01 0.13 0.01 -0.04 3.95 4.06 3k1qE1 SER 151 HB3 0.07 0.06 -0.10 -0.04 3.93 3.91 3k1qE1 ASP 152 H 0.08 0.11 0.07 -0.55 8.40 8.11 3k1qE1 ASP 152 HA 0.64 0.26 0.84 -0.75 4.63 5.63 3k1qE1 ASP 152 HB2 0.57 -0.00 0.15 -0.04 2.71 3.39 3k1qE1 ASP 152 HB3 0.04 -0.05 0.06 -0.04 2.70 2.70 3k1qE1 GLN 153 H 0.14 0.10 -0.25 -0.55 8.47 7.91 3k1qE1 GLN 153 HA 0.18 0.14 0.29 -0.75 4.36 4.22 3k1qE1 GLN 153 HB2 0.06 -0.04 -0.10 -0.04 2.15 2.02 3k1qE1 GLN 153 HB3 0.08 0.01 0.10 -0.04 2.02 2.18 3k1qE1 GLN 153 HG2 0.13 0.07 -0.36 -0.04 2.40 2.21 3k1qE1 GLN 153 HG3 0.09 -0.04 -0.07 -0.04 2.39 2.33 3k1qE1 GLN 153 HE21 0.26 -0.03 0.01 -0.04 6.97 7.17 3k1qE1 GLN 153 HE22 0.22 0.62 0.28 -0.04 7.69 8.77 3k1qE1 GLY 154 H -0.05 0.11 0.11 -0.55 8.43 8.05 3k1qE1 GLY 154 HA2 -1.47 0.03 0.50 -0.51 4.01 2.56 3k1qE1 GLY 154 HA3 -1.31 0.01 0.28 -0.51 4.01 2.48 3k1qE1 PRO 155 HA 0.10 0.27 0.36 -0.51 4.44 4.67 3k1qE1 PRO 155 HB2 0.14 -0.08 0.07 -0.04 2.28 2.37 3k1qE1 PRO 155 HB3 0.16 0.08 -0.02 -0.04 2.02 2.20 3k1qE1 PRO 155 HG2 0.04 -0.07 0.00 -0.04 2.03 1.96 3k1qE1 PRO 155 HG3 0.41 0.09 0.06 -0.04 2.03 2.54 3k1qE1 PRO 155 HD2 -1.11 -0.02 -0.02 -0.04 3.68 2.49 3k1qE1 PRO 155 HD3 -1.07 0.14 0.22 -0.04 3.65 2.90 3k1qE1 ILE 156 H 0.08 0.71 0.18 -0.55 8.25 8.67 3k1qE1 ILE 156 HA 0.09 0.23 1.04 -0.75 4.18 4.78 3k1qE1 ILE 156 HB 0.01 -0.05 0.01 -0.04 1.89 1.82 3k1qE1 ILE 156 HG12 -0.04 -0.02 -0.17 -0.04 1.49 1.22 3k1qE1 ILE 156 HG13 0.01 0.02 -0.29 -0.04 1.21 0.91 3k1qE1 ILE 156 HG23 -0.05 -0.00 -0.24 -0.04 0.93 0.60 3k1qE1 ILE 156 HD13 0.04 0.04 -0.22 -0.04 0.88 0.70 3k1qE1 TYR 157 H 0.27 0.99 0.35 -0.55 8.29 9.35 3k1qE1 TYR 157 HA 0.15 0.14 0.83 -0.75 4.56 4.92 3k1qE1 TYR 157 HB2 0.12 0.02 -0.06 -0.04 3.06 3.10 3k1qE1 TYR 157 HB3 0.13 -0.04 0.13 -0.04 2.98 3.15 3k1qE1 TYR 157 HD2 0.12 0.09 -0.02 -0.04 7.15 7.30 3k1qE1 TYR 157 HE2 0.05 0.02 -0.03 -0.04 6.85 6.85 3k1qE1 HIS 158 H 0.45 0.15 0.17 -0.55 8.41 8.64 3k1qE1 HIS 158 HA -0.08 0.23 1.03 -0.75 4.63 5.06 3k1qE1 HIS 158 HB2 0.03 0.02 0.04 -0.04 3.26 3.31 3k1qE1 HIS 158 HB3 0.04 -0.07 0.04 -0.04 3.20 3.17 3k1qE1 HIS 158 HD2 -0.04 -0.08 -0.15 -0.04 6.97 6.66 3k1qE1 HIS 158 HE1 -0.32 0.02 -0.05 -0.04 7.75 7.36 3k1qE1 LEU 159 H -0.60 1.03 0.35 -0.55 8.37 8.61 3k1qE1 LEU 159 HA -0.11 0.19 0.92 -0.75 4.35 4.59 3k1qE1 LEU 159 HB2 -0.38 -0.03 -0.36 -0.04 1.64 0.83 3k1qE1 LEU 159 HB3 -0.35 -0.06 -0.26 -0.04 1.64 0.93 3k1qE1 LEU 159 HG -0.15 -0.07 -0.24 -0.04 1.64 1.13 3k1qE1 LEU 159 HD13 -0.20 0.00 -0.22 -0.04 0.93 0.47 3k1qE1 LEU 159 HD23 -0.49 -0.01 -0.25 -0.04 0.89 0.10 3k1qE1 GLU 160 H -0.08 0.25 0.07 -0.55 8.60 8.29 3k1qE1 GLU 160 HA -0.09 0.23 0.71 -0.75 4.29 4.38 3k1qE1 GLU 160 HB2 -0.05 -0.01 -0.34 -0.04 2.09 1.65 3k1qE1 GLU 160 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 3k1qE1 GLU 160 HG2 0.08 -0.05 -0.10 -0.04 2.34 2.23 3k1qE1 GLU 160 HG3 0.08 -0.01 -0.18 -0.04 2.34 2.19 3k1qE1 VAL 161 H -0.02 0.66 0.25 -0.55 8.24 8.58 3k1qE1 VAL 161 HA 0.05 0.22 0.61 -0.75 4.13 4.26 3k1qE1 VAL 161 HB -0.01 -0.11 0.18 -0.04 2.12 2.14 3k1qE1 VAL 161 HG13 -0.07 0.10 -0.06 -0.04 0.97 0.90 3k1qE1 VAL 161 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.71 3k1qE1 PRO 162 HA 0.13 0.04 0.45 -0.51 4.44 4.55 3k1qE1 PRO 162 HB2 0.55 0.13 0.10 -0.04 2.28 3.03 3k1qE1 PRO 162 HB3 0.17 -0.05 0.16 -0.04 2.02 2.25 3k1qE1 PRO 162 HG2 0.29 0.05 0.02 -0.04 2.03 2.36 3k1qE1 PRO 162 HG3 0.16 -0.01 -0.03 -0.04 2.03 2.11 3k1qE1 PRO 162 HD2 0.52 0.15 0.04 -0.04 3.68 4.35 3k1qE1 PRO 162 HD3 0.21 0.07 -0.35 -0.04 3.65 3.54 3k1qE1 VAL 163 H 0.11 0.04 0.09 -0.55 8.24 7.94 3k1qE1 VAL 163 HA 0.11 0.22 -0.23 -0.75 4.13 3.48 3k1qE1 VAL 163 HB 0.05 -0.13 0.16 -0.04 2.12 2.16 3k1qE1 VAL 163 HG13 0.04 0.00 -0.28 -0.04 0.97 0.69 3k1qE1 VAL 163 HG23 0.05 -0.03 0.09 -0.04 0.95 1.02 3k1qE1 ASP 164 H 0.07 0.13 0.05 -0.55 8.40 8.09 3k1qE1 ASP 164 HA 0.11 0.10 0.54 -0.75 4.63 4.62 3k1qE1 ASP 164 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 3k1qE1 ASP 164 HB3 0.04 -0.04 -0.00 -0.04 2.70 2.66 3k1qE1 PRO 165 HA -0.02 0.06 0.70 -0.51 4.44 4.67 3k1qE1 PRO 165 HB2 0.02 0.03 0.12 -0.04 2.28 2.41 3k1qE1 PRO 165 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.05 3k1qE1 PRO 165 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 3k1qE1 PRO 165 HG3 0.01 0.02 -0.03 -0.04 2.03 1.98 3k1qE1 PRO 165 HD2 0.06 -0.04 -0.23 -0.04 3.68 3.44 3k1qE1 PRO 165 HD3 0.04 0.07 -0.21 -0.04 3.65 3.51 3k1qE1 MET 166 H -0.04 0.64 -0.46 -0.55 8.47 8.06 3k1qE1 MET 166 HA -0.32 0.08 0.03 -0.75 4.52 3.55 3k1qE1 MET 166 HB2 -0.34 0.10 -0.01 -0.04 2.15 1.87 3k1qE1 MET 166 HB3 -0.18 -0.05 0.15 -0.04 2.03 1.91 3k1qE1 MET 166 HG2 -1.13 0.01 -0.01 -0.04 2.63 1.46 3k1qE1 MET 166 HG3 -0.61 -0.14 0.02 -0.04 2.56 1.79 3k1qE1 MET 166 HE3 -0.68 -0.03 -0.10 -0.04 2.10 1.25 3k1qE1 PRO 167 HA -0.04 0.12 0.64 -0.51 4.44 4.65 3k1qE1 PRO 167 HB2 -0.07 -0.09 0.13 -0.04 2.28 2.21 3k1qE1 PRO 167 HB3 -0.04 0.04 0.18 -0.04 2.02 2.15 3k1qE1 PRO 167 HG2 -0.05 0.07 0.05 -0.04 2.03 2.05 3k1qE1 PRO 167 HG3 -0.04 0.09 0.05 -0.04 2.03 2.09 3k1qE1 PRO 167 HD2 -0.12 0.06 0.08 -0.04 3.68 3.66 3k1qE1 PRO 167 HD3 -0.11 0.14 -0.34 -0.04 3.65 3.30 3k1qE1 ALA 168 H -0.03 0.20 0.11 -0.55 8.40 8.13 3k1qE1 ALA 168 HA -0.02 0.11 0.53 -0.75 4.34 4.20 3k1qE1 ALA 168 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 3k1qE1 ALA 169 H -0.05 0.09 -0.25 -0.55 8.40 7.64 3k1qE1 ALA 169 HA -0.06 0.06 0.24 -0.75 4.34 3.82 3k1qE1 ALA 169 HB3 -0.06 0.01 0.02 -0.04 1.41 1.33 3k1qE1 THR 170 H -0.11 0.15 -0.20 -0.55 8.28 7.56 3k1qE1 THR 170 HA -0.13 0.03 0.32 -0.75 4.39 3.86 3k1qE1 THR 170 HB -0.29 0.07 0.07 -0.04 4.32 4.13 3k1qE1 THR 170 HG23 -0.14 -0.01 0.06 -0.04 1.22 1.09 3k1qE1 THR 171 H -0.13 0.38 -0.19 -0.55 8.28 7.79 3k1qE1 THR 171 HA -0.15 0.04 -0.03 -0.75 4.39 3.50 3k1qE1 THR 171 HB 0.08 0.00 0.09 -0.04 4.32 4.45 3k1qE1 THR 171 HG23 0.02 0.01 -0.00 -0.04 1.22 1.21 3k1qE1 ALA 172 H -0.07 0.44 -0.27 -0.55 8.40 7.95 3k1qE1 ALA 172 HA -0.06 -0.01 -0.00 -0.75 4.34 3.51 3k1qE1 ALA 172 HB3 -0.07 0.02 0.10 -0.04 1.41 1.42 3k1qE1 ALA 173 H -0.12 0.57 0.05 -0.55 8.40 8.35 3k1qE1 ALA 173 HA -0.19 -0.03 0.15 -0.75 4.34 3.51 3k1qE1 ALA 173 HB3 -0.16 0.01 0.17 -0.04 1.41 1.39 3k1qE1 LEU 174 H -0.19 0.50 -0.28 -0.55 8.37 7.85 3k1qE1 LEU 174 HA -0.37 -0.04 0.09 -0.75 4.35 3.27 3k1qE1 LEU 174 HB2 -0.24 0.23 -0.03 -0.04 1.64 1.56 3k1qE1 LEU 174 HB3 -0.46 0.08 0.07 -0.04 1.64 1.29 3k1qE1 LEU 174 HG 0.12 -0.05 -0.02 -0.04 1.64 1.65 3k1qE1 LEU 174 HD13 -0.32 -0.01 -0.09 -0.04 0.93 0.46 3k1qE1 LEU 174 HD23 -0.47 -0.01 -0.05 -0.04 0.89 0.32 3k1qE1 MET 175 H -0.04 0.47 -0.05 -0.55 8.47 8.31 3k1qE1 MET 175 HA 0.13 -0.05 0.40 -0.75 4.52 4.25 3k1qE1 MET 175 HB2 -0.13 0.22 0.20 -0.04 2.15 2.40 3k1qE1 MET 175 HB3 -0.21 -0.09 0.13 -0.04 2.03 1.81 3k1qE1 MET 175 HG2 0.04 0.21 0.08 -0.04 2.63 2.92 3k1qE1 MET 175 HG3 -0.29 -0.08 0.03 -0.04 2.56 2.18 3k1qE1 MET 175 HE3 -1.32 -0.02 0.03 -0.04 2.10 0.75 3k1qE1 ALA 176 H -0.25 0.40 -0.13 -0.55 8.40 7.87 3k1qE1 ALA 176 HA -0.08 0.02 0.58 -0.75 4.34 4.11 3k1qE1 ALA 176 HB3 -0.22 0.01 0.09 -0.04 1.41 1.25 3k1qE1 TYR 177 H -0.29 0.44 -0.24 -0.55 8.29 7.65 3k1qE1 TYR 177 HA 0.06 0.07 0.83 -0.75 4.56 4.76 3k1qE1 TYR 177 HB2 0.10 0.08 -0.09 -0.04 3.06 3.11 3k1qE1 TYR 177 HB3 0.09 -0.12 0.04 -0.04 2.98 2.96 3k1qE1 TYR 177 HD2 0.01 0.02 -0.03 -0.04 7.15 7.10 3k1qE1 TYR 177 HE2 -0.04 -0.04 -0.09 -0.04 6.85 6.63 3k1qE1 THR 178 H 0.14 0.28 -0.22 -0.55 8.28 7.94 3k1qE1 THR 178 HA 0.15 0.02 0.51 -0.75 4.39 4.32 3k1qE1 THR 178 HB 0.07 -0.06 0.16 -0.04 4.32 4.45 3k1qE1 THR 178 HG23 0.06 -0.02 0.03 -0.04 1.22 1.26 3k1qE1 GLY 179 H 0.10 0.41 0.31 -0.55 8.43 8.70 3k1qE1 GLY 179 HA2 0.07 -0.05 0.25 -0.51 4.01 3.77 3k1qE1 GLY 179 HA3 0.07 0.08 0.18 -0.51 4.01 3.83 3k1qE1 VAL 180 H 0.14 0.58 -0.16 -0.55 8.24 8.25 3k1qE1 VAL 180 HA 0.12 0.11 0.72 -0.75 4.13 4.33 3k1qE1 VAL 180 HB 0.15 0.01 0.15 -0.04 2.12 2.39 3k1qE1 VAL 180 HG13 0.13 0.01 0.06 -0.04 0.97 1.13 3k1qE1 VAL 180 HG23 0.14 0.03 0.02 -0.04 0.95 1.10 3k1qE1 PRO 181 HA 0.14 0.20 1.03 -0.51 4.44 5.29 3k1qE1 PRO 181 HB2 0.04 -0.18 -0.01 -0.04 2.28 2.08 3k1qE1 PRO 181 HB3 0.05 0.07 -0.01 -0.04 2.02 2.10 3k1qE1 PRO 181 HG2 0.07 -0.06 0.09 -0.04 2.03 2.10 3k1qE1 PRO 181 HG3 0.06 0.11 0.08 -0.04 2.03 2.24 3k1qE1 PRO 181 HD2 0.14 -0.01 0.30 -0.04 3.68 4.07 3k1qE1 PRO 181 HD3 0.10 0.35 0.34 -0.04 3.65 4.40 3k1qE1 ILE 182 H -0.06 0.43 0.17 -0.55 8.25 8.24 3k1qE1 ILE 182 HA -0.04 0.05 0.49 -0.75 4.18 3.93 3k1qE1 ILE 182 HB -0.25 0.01 0.02 -0.04 1.89 1.64 3k1qE1 ILE 182 HG12 -0.76 0.04 -0.00 -0.04 1.49 0.73 3k1qE1 ILE 182 HG13 -0.36 0.08 0.18 -0.04 1.21 1.06 3k1qE1 ILE 182 HG23 -0.26 0.02 -0.05 -0.04 0.93 0.60 3k1qE1 ILE 182 HD13 -0.28 -0.00 -0.04 -0.04 0.88 0.51 3k1qE1 ALA 183 H -0.05 0.07 -0.18 -0.55 8.40 7.69 3k1qE1 ALA 183 HA -0.01 0.05 0.33 -0.75 4.34 3.96 3k1qE1 ALA 183 HB3 0.03 0.02 0.06 -0.04 1.41 1.48 3k1qE1 HIS 184 H 0.13 0.18 -0.24 -0.55 8.41 7.94 3k1qE1 HIS 184 HA 0.03 0.10 -0.08 -0.75 4.63 3.92 3k1qE1 HIS 184 HB2 0.03 -0.04 0.09 -0.04 3.26 3.31 3k1qE1 HIS 184 HB3 0.04 0.07 0.13 -0.04 3.20 3.39 3k1qE1 HIS 184 HD2 0.04 0.03 -0.01 -0.04 6.97 6.99 3k1qE1 HIS 184 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.73 3k1qE1 LEU 185 H 0.04 0.43 0.03 -0.55 8.37 8.31 3k1qE1 LEU 185 HA -0.10 -0.03 0.21 -0.75 4.35 3.68 3k1qE1 LEU 185 HB2 0.02 0.09 0.01 -0.04 1.64 1.72 3k1qE1 LEU 185 HB3 -0.03 0.02 0.13 -0.04 1.64 1.71 3k1qE1 LEU 185 HG -0.10 -0.03 -0.06 -0.04 1.64 1.40 3k1qE1 LEU 185 HD13 -0.13 0.00 -0.02 -0.04 0.93 0.75 3k1qE1 LEU 185 HD23 -0.09 0.00 -0.11 -0.04 0.89 0.65 3k1qE1 ALA 186 H -0.04 0.79 -0.20 -0.55 8.40 8.40 3k1qE1 ALA 186 HA -0.04 -0.04 0.06 -0.75 4.34 3.57 3k1qE1 ALA 186 HB3 -0.06 0.03 0.05 -0.04 1.41 1.38 3k1qE1 GLN 187 H -0.00 0.44 -0.11 -0.55 8.47 8.26 3k1qE1 GLN 187 HA 0.08 -0.02 0.02 -0.75 4.36 3.69 3k1qE1 GLN 187 HB2 0.01 0.01 0.23 -0.04 2.15 2.35 3k1qE1 GLN 187 HB3 0.12 -0.04 0.08 -0.04 2.02 2.14 3k1qE1 GLN 187 HG2 0.09 -0.04 0.04 -0.04 2.40 2.45 3k1qE1 GLN 187 HG3 0.06 0.15 0.16 -0.04 2.39 2.72 3k1qE1 GLN 187 HE21 0.28 -0.06 -0.04 -0.04 6.97 7.10 3k1qE1 GLN 187 HE22 0.20 0.08 0.00 -0.04 7.69 7.94 3k1qE1 THR 188 H -0.06 0.26 0.05 -0.55 8.28 7.99 3k1qE1 THR 188 HA 0.00 -0.05 0.26 -0.75 4.39 3.85 3k1qE1 THR 188 HB -0.01 -0.02 0.11 -0.04 4.32 4.35 3k1qE1 THR 188 HG23 -0.11 -0.01 0.04 -0.04 1.22 1.10 3k1qE1 ALA 189 H 0.01 0.61 -0.12 -0.55 8.40 8.36 3k1qE1 ALA 189 HA 0.09 -0.07 0.06 -0.75 4.34 3.67 3k1qE1 ALA 189 HB3 -0.01 -0.01 -0.00 -0.04 1.41 1.34 3k1qE1 TYR 190 H 0.16 0.77 0.14 -0.55 8.29 8.80 3k1qE1 TYR 190 HA -0.09 0.00 0.48 -0.75 4.56 4.20 3k1qE1 TYR 190 HB2 -0.12 -0.08 0.00 -0.04 3.06 2.83 3k1qE1 TYR 190 HB3 -0.07 0.34 0.12 -0.04 2.98 3.33 3k1qE1 TYR 190 HD2 -0.21 0.05 -0.07 -0.04 7.15 6.89 3k1qE1 TYR 190 HE2 -0.50 -0.04 -0.19 -0.04 6.85 6.08 3k1qE1 ARG 191 H -0.01 0.57 0.00 -0.55 8.46 8.47 3k1qE1 ARG 191 HA -0.61 -0.05 0.41 -0.75 4.34 3.33 3k1qE1 ARG 191 HB2 -0.07 0.01 0.09 -0.04 1.90 1.90 3k1qE1 ARG 191 HB3 -0.06 0.14 0.14 -0.04 1.80 1.98 3k1qE1 ARG 191 HG2 -0.07 -0.02 0.00 -0.04 1.67 1.54 3k1qE1 ARG 191 HG3 -0.15 -0.00 0.02 -0.04 1.67 1.50 3k1qE1 ARG 191 HD2 -0.15 -0.00 0.05 -0.04 3.22 3.07 3k1qE1 ARG 191 HD3 -0.07 -0.03 0.02 -0.04 3.22 3.09 3k1qE1 PHE 192 H 0.06 0.49 -0.28 -0.55 8.34 8.06 3k1qE1 PHE 192 HA -0.08 -0.01 0.35 -0.75 4.62 4.13 3k1qE1 PHE 192 HB2 -0.02 -0.12 0.10 -0.04 3.15 3.07 3k1qE1 PHE 192 HB3 -0.03 0.34 0.18 -0.04 3.06 3.50 3k1qE1 PHE 192 HD2 0.01 0.14 0.05 -0.04 7.28 7.43 3k1qE1 PHE 192 HE2 0.05 -0.03 -0.11 -0.04 7.38 7.25 3k1qE1 PHE 192 HZ 0.09 0.01 -0.10 -0.04 7.32 7.28 3k1qE1 ALA 193 H -0.43 0.42 -0.09 -0.55 8.40 7.76 3k1qE1 ALA 193 HA -0.73 0.05 0.35 -0.75 4.34 3.25 3k1qE1 ALA 193 HB3 -0.41 0.03 0.06 -0.04 1.41 1.05 3k1qE1 GLY 194 H -0.51 0.40 -0.14 -0.55 8.43 7.63 3k1qE1 GLY 194 HA2 -0.63 0.03 0.59 -0.51 4.01 3.49 3k1qE1 GLY 194 HA3 -0.42 -0.06 0.31 -0.51 4.01 3.33 3k1qE1 GLN 195 H -0.26 0.31 -0.30 -0.55 8.47 7.67 3k1qE1 GLN 195 HA -0.10 -0.05 -0.01 -0.75 4.36 3.44 3k1qE1 GLN 195 HB2 -0.04 0.14 0.20 -0.04 2.15 2.40 3k1qE1 GLN 195 HB3 -0.01 -0.09 0.04 -0.04 2.02 1.92 3k1qE1 GLN 195 HG2 -0.06 -0.07 0.01 -0.04 2.40 2.24 3k1qE1 GLN 195 HG3 -0.11 0.14 -0.06 -0.04 2.39 2.33 3k1qE1 GLN 195 HE21 0.04 -0.06 -0.06 -0.04 6.97 6.84 3k1qE1 GLN 195 HE22 -0.03 0.01 -0.18 -0.04 7.69 7.45 3k1qE1 LEU 196 H 0.22 0.29 -0.12 -0.55 8.37 8.22 3k1qE1 LEU 196 HA 0.23 0.24 0.75 -0.75 4.35 4.82 3k1qE1 LEU 196 HB2 -0.03 0.03 0.07 -0.04 1.64 1.67 3k1qE1 LEU 196 HB3 0.02 0.12 -0.25 -0.04 1.64 1.49 3k1qE1 LEU 196 HG 0.00 -0.07 -0.40 -0.04 1.64 1.13 3k1qE1 LEU 196 HD13 -0.03 0.03 -0.18 -0.04 0.93 0.71 3k1qE1 LEU 196 HD23 0.02 -0.06 -0.19 -0.04 0.89 0.62 3k1qE1 PRO 197 HA -1.07 0.09 0.69 -0.51 4.44 3.64 3k1qE1 PRO 197 HB2 -0.32 -0.08 0.20 -0.04 2.28 2.04 3k1qE1 PRO 197 HB3 -0.62 0.02 0.12 -0.04 2.02 1.50 3k1qE1 PRO 197 HG2 -0.28 -0.12 0.12 -0.04 2.03 1.71 3k1qE1 PRO 197 HG3 -0.76 0.22 0.08 -0.04 2.03 1.52 3k1qE1 PRO 197 HD2 -0.13 0.01 0.30 -0.04 3.68 3.82 3k1qE1 PRO 197 HD3 0.00 0.32 0.27 -0.04 3.65 4.20 3k1qE1 GLN 198 H -0.25 0.23 0.22 -0.55 8.47 8.12 3k1qE1 GLN 198 HA -0.05 0.08 0.58 -0.75 4.36 4.21 3k1qE1 GLN 198 HB2 0.10 0.14 0.07 -0.04 2.15 2.42 3k1qE1 GLN 198 HB3 0.09 -0.20 0.13 -0.04 2.02 2.00 3k1qE1 GLN 198 HG2 0.03 -0.03 -0.04 -0.04 2.40 2.33 3k1qE1 GLN 198 HG3 0.06 0.15 -0.15 -0.04 2.39 2.41 3k1qE1 GLN 198 HE21 0.18 -0.06 -0.01 -0.04 6.97 7.04 3k1qE1 GLN 198 HE22 0.12 0.07 -0.04 -0.04 7.69 7.79 3k1qE1 SER 199 H 0.01 0.06 0.12 -0.55 8.46 8.11 3k1qE1 SER 199 HA -0.05 0.35 0.87 -0.75 4.49 4.92 3k1qE1 SER 199 HB2 -0.03 0.06 0.01 -0.04 3.95 3.96 3k1qE1 SER 199 HB3 -0.01 -0.08 0.09 -0.04 3.93 3.90 3k1qE1 PRO 200 HA 0.03 0.15 0.62 -0.51 4.44 4.74 3k1qE1 PRO 200 HB2 0.00 -0.09 0.20 -0.04 2.28 2.35 3k1qE1 PRO 200 HB3 0.02 0.13 0.25 -0.04 2.02 2.38 3k1qE1 PRO 200 HG2 -0.01 -0.03 0.15 -0.04 2.03 2.09 3k1qE1 PRO 200 HG3 -0.00 0.34 0.23 -0.04 2.03 2.55 3k1qE1 PRO 200 HD2 -0.03 0.01 0.27 -0.04 3.68 3.89 3k1qE1 PRO 200 HD3 -0.06 0.35 0.32 -0.04 3.65 4.22 3k1qE1 ASP 201 H -0.00 0.07 -0.24 -0.55 8.40 7.68 3k1qE1 ASP 201 HA 0.00 0.16 -0.07 -0.75 4.63 3.97 3k1qE1 ASP 201 HB2 -0.01 -0.00 0.15 -0.04 2.71 2.80 3k1qE1 ASP 201 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 3k1qE1 SER 202 H 0.01 0.54 -0.32 -0.55 8.46 8.14 3k1qE1 SER 202 HA -0.02 0.18 0.60 -0.75 4.49 4.50 3k1qE1 SER 202 HB2 -0.01 -0.14 0.17 -0.04 3.95 3.93 3k1qE1 SER 202 HB3 0.00 -0.03 0.09 -0.04 3.93 3.96 3k1qE1 THR 203 H -0.04 0.15 0.17 -0.55 8.28 8.01 3k1qE1 THR 203 HA -0.07 0.07 0.47 -0.75 4.39 4.11 3k1qE1 THR 203 HB -0.07 0.05 -0.08 -0.04 4.32 4.17 3k1qE1 THR 203 HG23 -0.06 0.01 0.03 -0.04 1.22 1.16 3k1qE1 MET 204 H -0.07 0.06 -0.22 -0.55 8.47 7.70 3k1qE1 MET 204 HA -0.21 0.06 0.47 -0.75 4.52 4.09 3k1qE1 MET 204 HB2 -0.07 -0.03 0.06 -0.04 2.15 2.07 3k1qE1 MET 204 HB3 -0.67 0.12 0.01 -0.04 2.03 1.45 3k1qE1 MET 204 HG2 -0.08 -0.14 0.04 -0.04 2.63 2.41 3k1qE1 MET 204 HG3 0.03 0.02 0.03 -0.04 2.56 2.60 3k1qE1 MET 204 HE3 -0.14 -0.00 -0.02 -0.04 2.10 1.89 3k1qE1 VAL 205 H -0.03 0.17 -0.14 -0.55 8.24 7.69 3k1qE1 VAL 205 HA -0.00 0.00 0.15 -0.75 4.13 3.53 3k1qE1 VAL 205 HB 0.02 0.10 0.23 -0.04 2.12 2.43 3k1qE1 VAL 205 HG13 0.07 -0.00 -0.03 -0.04 0.97 0.97 3k1qE1 VAL 205 HG23 0.09 0.01 0.09 -0.04 0.95 1.10 3k1qE1 SER 206 H -0.03 0.29 -0.16 -0.55 8.46 8.01 3k1qE1 SER 206 HA 0.00 0.02 0.14 -0.75 4.49 3.90 3k1qE1 SER 206 HB2 -0.09 0.02 0.16 -0.04 3.95 4.00 3k1qE1 SER 206 HB3 -0.15 -0.01 0.02 -0.04 3.93 3.75 3k1qE1 THR 207 H -0.07 0.59 0.01 -0.55 8.28 8.26 3k1qE1 THR 207 HA -0.04 -0.03 0.41 -0.75 4.39 3.97 3k1qE1 THR 207 HB 0.08 -0.06 0.04 -0.04 4.32 4.33 3k1qE1 THR 207 HG23 -0.04 0.02 0.07 -0.04 1.22 1.22 3k1qE1 ILE 208 H -0.02 0.63 -0.03 -0.55 8.25 8.27 3k1qE1 ILE 208 HA 0.02 -0.05 0.21 -0.75 4.18 3.60 3k1qE1 ILE 208 HB 0.01 0.09 0.06 -0.04 1.89 2.01 3k1qE1 ILE 208 HG12 -0.12 -0.05 -0.04 -0.04 1.49 1.24 3k1qE1 ILE 208 HG13 -0.13 -0.06 0.05 -0.04 1.21 1.03 3k1qE1 ILE 208 HG23 0.03 -0.00 -0.14 -0.04 0.93 0.78 3k1qE1 ILE 208 HD13 -0.37 0.00 -0.21 -0.04 0.88 0.26 3k1qE1 ARG 209 H 0.09 0.55 -0.06 -0.55 8.46 8.49 3k1qE1 ARG 209 HA 0.16 0.00 0.42 -0.75 4.34 4.16 3k1qE1 ARG 209 HB2 0.12 0.18 0.06 -0.04 1.90 2.21 3k1qE1 ARG 209 HB3 0.16 -0.01 0.04 -0.04 1.80 1.95 3k1qE1 ARG 209 HG2 0.13 -0.02 0.03 -0.04 1.67 1.77 3k1qE1 ARG 209 HG3 0.11 -0.02 0.01 -0.04 1.67 1.73 3k1qE1 ARG 209 HD2 0.09 -0.01 -0.12 -0.04 3.22 3.14 3k1qE1 ARG 209 HD3 0.11 -0.02 -0.08 -0.04 3.22 3.19 3k1qE1 TRP 210 H 0.32 0.47 -0.23 -0.55 7.97 7.98 3k1qE1 TRP 210 HA 0.07 0.05 0.22 -0.75 4.62 4.20 3k1qE1 TRP 210 HB2 0.01 0.11 0.13 -0.04 3.23 3.44 3k1qE1 TRP 210 HB3 0.00 0.10 0.26 -0.04 3.23 3.55 3k1qE1 TRP 210 HD1 -0.10 -0.02 -0.08 -0.04 7.22 6.97 3k1qE1 TRP 210 HE1 -0.05 0.03 -0.05 -0.04 10.20 10.09 3k1qE1 TRP 210 HE3 0.03 0.00 0.00 -0.04 7.59 7.59 3k1qE1 TRP 210 HZ2 0.08 -0.02 -0.08 -0.04 7.44 7.38 3k1qE1 TRP 210 HZ3 0.03 -0.02 -0.01 -0.04 7.13 7.09 3k1qE1 TRP 210 HH2 0.04 0.08 -0.15 -0.04 7.19 7.12 3k1qE1 LEU 211 H 0.31 0.69 0.08 -0.55 8.37 8.90 3k1qE1 LEU 211 HA 0.26 -0.07 0.10 -0.75 4.35 3.89 3k1qE1 LEU 211 HB2 0.12 0.15 0.11 -0.04 1.64 1.98 3k1qE1 LEU 211 HB3 0.23 -0.10 0.01 -0.04 1.64 1.74 3k1qE1 LEU 211 HG 0.12 0.14 0.04 -0.04 1.64 1.90 3k1qE1 LEU 211 HD13 -0.39 -0.02 -0.10 -0.04 0.93 0.38 3k1qE1 LEU 211 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.89 3k1qE1 SER 212 H 0.23 0.54 -0.32 -0.55 8.46 8.36 3k1qE1 SER 212 HA 0.40 -0.11 0.24 -0.75 4.49 4.27 3k1qE1 SER 212 HB2 0.23 0.25 0.22 -0.04 3.95 4.61 3k1qE1 SER 212 HB3 0.27 0.02 0.19 -0.04 3.93 4.37 3k1qE1 ALA 213 H 0.16 0.53 0.01 -0.55 8.40 8.55 3k1qE1 ALA 213 HA 0.09 -0.10 0.09 -0.75 4.34 3.67 3k1qE1 ALA 213 HB3 -0.06 0.07 0.19 -0.04 1.41 1.57 3k1qE1 ILE 214 H 0.12 0.53 -0.19 -0.55 8.25 8.15 3k1qE1 ILE 214 HA 0.12 -0.01 0.22 -0.75 4.18 3.76 3k1qE1 ILE 214 HB 0.32 0.25 0.10 -0.04 1.89 2.51 3k1qE1 ILE 214 HG12 -0.05 0.19 -0.40 -0.04 1.49 1.19 3k1qE1 ILE 214 HG13 0.06 -0.07 -0.17 -0.04 1.21 0.99 3k1qE1 ILE 214 HG23 -0.01 -0.04 -0.20 -0.04 0.93 0.64 3k1qE1 ILE 214 HD13 -0.43 -0.02 -0.12 -0.04 0.88 0.27 3k1qE1 TRP 215 H 0.60 0.61 -0.12 -0.55 7.97 8.51 3k1qE1 TRP 215 HA 0.56 -0.08 0.03 -0.75 4.62 4.37 3k1qE1 TRP 215 HB2 -0.09 -0.02 0.05 -0.04 3.23 3.13 3k1qE1 TRP 215 HB3 0.17 0.15 0.18 -0.04 3.23 3.69 3k1qE1 TRP 215 HD1 -0.57 -0.07 -0.06 -0.04 7.22 6.48 3k1qE1 TRP 215 HE1 0.03 -0.06 -0.08 -0.04 10.20 10.05 3k1qE1 TRP 215 HE3 0.20 0.11 0.01 -0.04 7.59 7.87 3k1qE1 TRP 215 HZ2 0.22 -0.09 -0.14 -0.04 7.44 7.38 3k1qE1 TRP 215 HZ3 0.06 0.04 -0.05 -0.04 7.13 7.13 3k1qE1 TRP 215 HH2 0.20 -0.03 -0.02 -0.04 7.19 7.30 3k1qE1 PHE 216 H 0.39 0.61 0.04 -0.55 8.34 8.83 3k1qE1 PHE 216 HA -0.56 -0.07 0.23 -0.75 4.62 3.47 3k1qE1 PHE 216 HB2 0.00 0.01 0.02 -0.04 3.15 3.14 3k1qE1 PHE 216 HB3 -0.02 0.15 0.04 -0.04 3.06 3.19 3k1qE1 PHE 216 HD2 -0.10 0.03 -0.17 -0.04 7.28 7.00 3k1qE1 PHE 216 HE2 -0.06 -0.01 -0.14 -0.04 7.38 7.14 3k1qE1 PHE 216 HZ -0.05 -0.02 -0.13 -0.04 7.32 7.07 3k1qE1 GLY 217 H 0.21 0.70 -0.06 -0.55 8.43 8.74 3k1qE1 GLY 217 HA2 -0.05 -0.03 0.30 -0.51 4.01 3.72 3k1qE1 GLY 217 HA3 0.09 0.15 0.33 -0.51 4.01 4.08 3k1qE1 SER 218 H 0.14 0.56 -0.12 -0.55 8.46 8.50 3k1qE1 SER 218 HA 0.17 0.43 0.46 -0.75 4.49 4.80 3k1qE1 SER 218 HB2 0.45 0.20 0.18 -0.04 3.95 4.74 3k1qE1 SER 218 HB3 0.61 -0.07 0.06 -0.04 3.93 4.48 3k1qE1 LEU 219 H -0.23 0.84 0.14 -0.55 8.37 8.57 3k1qE1 LEU 219 HA -1.16 -0.07 0.37 -0.75 4.35 2.73 3k1qE1 LEU 219 HB2 -0.93 0.04 0.00 -0.04 1.64 0.71 3k1qE1 LEU 219 HB3 -0.76 0.17 0.08 -0.04 1.64 1.08 3k1qE1 LEU 219 HG -0.54 -0.02 -0.21 -0.04 1.64 0.83 3k1qE1 LEU 219 HD13 -0.38 -0.03 -0.06 -0.04 0.93 0.43 3k1qE1 LEU 219 HD23 -0.74 -0.02 -0.11 -0.04 0.89 -0.02 3k1qE1 THR 220 H -0.49 0.59 -0.20 -0.55 8.28 7.63 3k1qE1 THR 220 HA -0.37 -0.03 0.76 -0.75 4.39 3.99 3k1qE1 THR 220 HB -0.31 -0.09 0.01 -0.04 4.32 3.89 3k1qE1 THR 220 HG23 -0.71 -0.03 -0.03 -0.04 1.22 0.41 3k1qE1 GLY 221 H -0.18 0.42 -0.05 -0.55 8.43 8.08 3k1qE1 GLY 221 HA2 -0.02 0.09 0.40 -0.51 4.01 3.96 3k1qE1 GLY 221 HA3 -0.19 0.05 0.72 -0.51 4.01 4.07 3k1qE1 ARG 222 H -0.11 0.07 -0.12 -0.55 8.46 7.75 3k1qE1 ARG 222 HA -0.06 0.03 0.35 -0.75 4.34 3.91 3k1qE1 ARG 222 HB2 -0.07 -0.07 -0.07 -0.04 1.90 1.65 3k1qE1 ARG 222 HB3 -0.02 0.01 -0.00 -0.04 1.80 1.75 3k1qE1 ARG 222 HG2 0.04 0.32 -0.42 -0.04 1.67 1.57 3k1qE1 ARG 222 HG3 0.07 0.01 -0.00 -0.04 1.67 1.71 3k1qE1 ARG 222 HD2 -0.13 -0.00 0.02 -0.04 3.22 3.06 3k1qE1 ARG 222 HD3 -0.07 -0.08 -0.09 -0.04 3.22 2.94 3k1qE1 LEU 223 H 0.03 0.39 -0.34 -0.55 8.37 7.91 3k1qE1 LEU 223 HA 0.08 0.34 0.82 -0.75 4.35 4.84 3k1qE1 LEU 223 HB2 0.12 -0.22 -0.19 -0.04 1.64 1.31 3k1qE1 LEU 223 HB3 0.18 -0.04 -0.01 -0.04 1.64 1.74 3k1qE1 LEU 223 HG 0.13 0.14 -0.03 -0.04 1.64 1.84 3k1qE1 LEU 223 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 3k1qE1 LEU 223 HD23 0.09 0.02 0.03 -0.04 0.89 0.99 3k1qE1 ASN 224 H -0.01 0.74 0.21 -0.55 8.53 8.93 3k1qE1 ASN 224 HA 0.07 0.08 0.58 -0.75 4.76 4.74 3k1qE1 ASN 224 HB2 -0.01 -0.19 0.01 -0.04 2.88 2.64 3k1qE1 ASN 224 HB3 0.19 0.31 -0.27 -0.04 2.79 2.99 3k1qE1 ASN 224 HD21 -0.02 0.06 -0.28 -0.04 7.03 6.74 3k1qE1 ASN 224 HD22 0.07 0.56 -0.49 -0.04 7.74 7.84 3k1qE1 ARG 225 H -0.48 0.15 0.06 -0.55 8.46 7.65 3k1qE1 ARG 225 HA -0.88 0.09 0.23 -0.75 4.34 3.02 3k1qE1 ARG 225 HB2 -0.19 0.04 -0.04 -0.04 1.90 1.68 3k1qE1 ARG 225 HB3 -0.20 -0.01 0.07 -0.04 1.80 1.62 3k1qE1 ARG 225 HG2 -0.20 -0.14 0.04 -0.04 1.67 1.33 3k1qE1 ARG 225 HG3 -0.15 0.06 -0.09 -0.04 1.67 1.45 3k1qE1 ARG 225 HD2 -0.20 0.01 -0.01 -0.04 3.22 2.98 3k1qE1 ARG 225 HD3 -0.10 0.02 0.00 -0.04 3.22 3.10 3k1qE1 SER 226 H -0.18 0.03 -0.36 -0.55 8.46 7.40 3k1qE1 SER 226 HA -0.10 0.11 0.78 -0.75 4.49 4.53 3k1qE1 SER 226 HB2 -0.07 0.01 -0.09 -0.04 3.95 3.76 3k1qE1 SER 226 HB3 -0.07 0.05 0.03 -0.04 3.93 3.90 3k1qE1 ARG 227 H -0.13 0.35 -0.32 -0.55 8.46 7.81 3k1qE1 ARG 227 HA 0.20 0.07 0.47 -0.75 4.34 4.32 3k1qE1 ARG 227 HB2 0.01 -0.09 0.15 -0.04 1.90 1.93 3k1qE1 ARG 227 HB3 0.23 0.08 0.14 -0.04 1.80 2.21 3k1qE1 ARG 227 HG2 -0.36 0.05 -0.07 -0.04 1.67 1.26 3k1qE1 ARG 227 HG3 -0.13 -0.20 -0.54 -0.04 1.67 0.76 3k1qE1 ARG 227 HD2 -0.14 0.03 -0.11 -0.04 3.22 2.95 3k1qE1 ARG 227 HD3 -0.51 0.08 0.03 -0.04 3.22 2.79 3k1qE1 THR 228 H 0.01 0.64 0.11 -0.55 8.28 8.49 3k1qE1 THR 228 HA 0.05 0.21 0.71 -0.75 4.39 4.60 3k1qE1 THR 228 HB -0.01 0.01 -0.70 -0.04 4.32 3.58 3k1qE1 THR 228 HG23 -0.24 0.03 -0.23 -0.04 1.22 0.74 3k1qE1 CYS 229 H 0.13 0.60 -0.08 -0.55 8.50 8.61 3k1qE1 CYS 229 HA 0.07 0.14 0.51 -0.75 4.58 4.54 3k1qE1 CYS 229 HB2 0.07 0.01 0.07 -0.04 2.97 3.09 3k1qE1 CYS 229 HB3 0.09 -0.01 0.09 -0.04 2.97 3.09 3k1qE1 ASN 230 H 0.07 0.41 -0.07 -0.55 8.53 8.39 3k1qE1 ASN 230 HA 0.02 0.01 0.29 -0.75 4.76 4.33 3k1qE1 ASN 230 HB2 0.43 0.06 -0.50 -0.04 2.88 2.83 3k1qE1 ASN 230 HB3 0.34 -0.04 0.05 -0.04 2.79 3.11 3k1qE1 ASN 230 HD21 0.13 0.07 -0.04 -0.04 7.03 7.15 3k1qE1 ASN 230 HD22 0.24 -0.02 -0.12 -0.04 7.74 7.81 3k1qE1 GLY 231 H -0.26 0.19 -0.26 -0.55 8.43 7.55 3k1qE1 GLY 231 HA2 -0.60 0.25 -0.35 -0.51 4.01 2.80 3k1qE1 GLY 231 HA3 -1.65 -0.03 -0.01 -0.51 4.01 1.80 3k1qE1 PHE 232 H -0.16 0.75 0.07 -0.55 8.34 8.44 3k1qE1 PHE 232 HA 0.20 0.11 0.43 -0.75 4.62 4.61 3k1qE1 PHE 232 HB2 0.25 0.25 0.12 -0.04 3.15 3.74 3k1qE1 PHE 232 HB3 0.13 -0.11 -0.04 -0.04 3.06 3.00 3k1qE1 PHE 232 HD2 0.31 0.10 -0.01 -0.04 7.28 7.63 3k1qE1 PHE 232 HE2 0.26 -0.01 -0.14 -0.04 7.38 7.45 3k1qE1 PHE 232 HZ 0.02 0.00 -0.04 -0.04 7.32 7.26 3k1qE1 TYR 233 H -0.06 0.37 0.24 -0.55 8.29 8.29 3k1qE1 TYR 233 HA 0.02 0.01 0.15 -0.75 4.56 3.99 3k1qE1 TYR 233 HB2 0.11 -0.00 0.01 -0.04 3.06 3.14 3k1qE1 TYR 233 HB3 0.05 0.20 0.24 -0.04 2.98 3.43 3k1qE1 TYR 233 HD2 0.06 0.26 -0.24 -0.04 7.15 7.18 3k1qE1 TYR 233 HE2 0.02 -0.05 -0.19 -0.04 6.85 6.59 3k1qE1 PHE 234 H 0.15 0.21 0.01 -0.55 8.34 8.15 3k1qE1 PHE 234 HA -0.21 0.18 0.82 -0.75 4.62 4.65 3k1qE1 PHE 234 HB2 0.21 0.06 -0.03 -0.04 3.15 3.36 3k1qE1 PHE 234 HB3 -0.12 -0.08 -0.28 -0.04 3.06 2.54 3k1qE1 PHE 234 HD2 0.13 -0.00 -0.56 -0.04 7.28 6.81 3k1qE1 PHE 234 HE2 0.16 0.13 -0.11 -0.04 7.38 7.52 3k1qE1 PHE 234 HZ 0.09 0.04 -0.12 -0.04 7.32 7.29 3k1qE1 GLU 235 H -0.07 0.71 0.33 -0.55 8.60 9.03 3k1qE1 GLU 235 HA 0.27 0.27 1.18 -0.75 4.29 5.26 3k1qE1 GLU 235 HB2 0.04 0.06 0.17 -0.04 2.09 2.32 3k1qE1 GLU 235 HB3 0.08 -0.07 0.15 -0.04 1.99 2.10 3k1qE1 GLU 235 HG2 0.20 0.01 0.05 -0.04 2.34 2.56 3k1qE1 GLU 235 HG3 0.09 0.02 0.03 -0.04 2.34 2.43 3k1qE1 PHE 236 H 0.47 0.25 -0.04 -0.55 8.34 8.46 3k1qE1 PHE 236 HA 0.14 0.13 -0.09 -0.75 4.62 4.04 3k1qE1 PHE 236 HB2 0.14 0.02 0.00 -0.04 3.15 3.27 3k1qE1 PHE 236 HB3 0.12 0.04 0.03 -0.04 3.06 3.20 3k1qE1 PHE 236 HD2 0.14 0.06 -0.25 -0.04 7.28 7.19 3k1qE1 PHE 236 HE2 0.08 0.01 -0.11 -0.04 7.38 7.32 3k1qE1 PHE 236 HZ -0.83 0.03 -0.06 -0.04 7.32 6.42 3k1qE1 ALA 237 H 0.10 0.37 -0.94 -0.55 8.40 7.38 3k1qE1 ALA 237 HA 0.06 -0.01 0.28 -0.75 4.34 3.92 3k1qE1 ALA 237 HB3 0.06 -0.01 0.29 -0.04 1.41 1.71 3k1qE1 LYS 238 H 0.11 0.32 0.02 -0.55 8.42 8.32 3k1qE1 LYS 238 HA 0.05 0.17 0.85 -0.75 4.32 4.64 3k1qE1 LYS 238 HB2 0.08 0.31 0.22 -0.04 1.87 2.44 3k1qE1 LYS 238 HB3 0.04 -0.02 0.02 -0.04 1.79 1.79 3k1qE1 LYS 238 HG2 0.03 0.03 -0.11 -0.04 1.46 1.36 3k1qE1 LYS 238 HG3 0.05 -0.06 -0.07 -0.04 1.46 1.34 3k1qE1 LYS 238 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 3k1qE1 LYS 238 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3k1qE1 LYS 238 HE2 0.04 -0.05 0.01 -0.04 2.99 2.94 3k1qE1 LYS 238 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.96 3k1qE1 PRO 239 HA 0.20 0.09 0.64 -0.51 4.44 4.86 3k1qE1 PRO 239 HB2 0.22 0.05 0.01 -0.04 2.28 2.52 3k1qE1 PRO 239 HB3 -0.01 0.02 0.01 -0.04 2.02 1.99 3k1qE1 PRO 239 HG2 0.01 -0.01 0.08 -0.04 2.03 2.08 3k1qE1 PRO 239 HG3 -0.21 0.04 0.03 -0.04 2.03 1.85 3k1qE1 PRO 239 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 3k1qE1 PRO 239 HD3 -0.01 0.28 0.10 -0.04 3.65 3.98 3k1qE1 ALA 240 H 0.20 0.19 0.15 -0.55 8.40 8.40 3k1qE1 ALA 240 HA 0.08 0.09 0.28 -0.75 4.34 4.04 3k1qE1 ALA 240 HB3 0.17 0.01 -0.00 -0.04 1.41 1.54 3k1qE1 LEU 241 H 0.13 0.21 -0.89 -0.55 8.37 7.28 3k1qE1 LEU 241 HA 0.14 -0.01 0.63 -0.75 4.35 4.36 3k1qE1 LEU 241 HB2 0.11 0.23 -0.15 -0.04 1.64 1.79 3k1qE1 LEU 241 HB3 0.15 -0.08 0.01 -0.04 1.64 1.69 3k1qE1 LEU 241 HG 0.07 0.20 -0.00 -0.04 1.64 1.87 3k1qE1 LEU 241 HD13 -0.01 -0.04 -0.10 -0.04 0.93 0.74 3k1qE1 LEU 241 HD23 -0.10 -0.02 0.01 -0.04 0.89 0.74 3k1qE1 ASN 242 H 0.16 0.06 0.08 -0.55 8.53 8.29 3k1qE1 ASN 242 HA 0.12 0.05 0.55 -0.75 4.76 4.73 3k1qE1 ASN 242 HB2 0.14 -0.01 0.02 -0.04 2.88 2.99 3k1qE1 ASN 242 HB3 0.12 0.03 -0.09 -0.04 2.79 2.80 3k1qE1 ASN 242 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 3k1qE1 ASN 242 HD22 0.10 0.04 -0.11 -0.04 7.74 7.72 3k1qE1 PRO 243 HA 0.13 0.07 0.67 -0.51 4.44 4.80 3k1qE1 PRO 243 HB2 0.12 -0.00 0.15 -0.04 2.28 2.51 3k1qE1 PRO 243 HB3 0.11 0.03 0.11 -0.04 2.02 2.23 3k1qE1 PRO 243 HG2 0.21 0.02 0.03 -0.04 2.03 2.25 3k1qE1 PRO 243 HG3 0.13 0.06 -0.06 -0.04 2.03 2.13 3k1qE1 PRO 243 HD2 0.21 0.08 -0.00 -0.04 3.68 3.93 3k1qE1 PRO 243 HD3 0.22 0.01 -0.03 -0.04 3.65 3.81 3k1qE1 ASP 244 H 0.17 0.30 -0.13 -0.55 8.40 8.19 3k1qE1 ASP 244 HA 0.17 -0.00 0.61 -0.75 4.63 4.65 3k1qE1 ASP 244 HB2 0.38 0.03 0.14 -0.04 2.71 3.22 3k1qE1 ASP 244 HB3 0.20 0.23 0.07 -0.04 2.70 3.17 3k1qE1 GLN 245 H 0.12 0.27 0.21 -0.55 8.47 8.52 3k1qE1 GLN 245 HA 0.03 0.05 0.81 -0.75 4.36 4.50 3k1qE1 GLN 245 HB2 0.05 0.02 0.02 -0.04 2.15 2.20 3k1qE1 GLN 245 HB3 0.02 0.01 -0.22 -0.04 2.02 1.79 3k1qE1 GLN 245 HG2 0.08 0.04 -0.17 -0.04 2.40 2.31 3k1qE1 GLN 245 HG3 0.05 0.04 -0.06 -0.04 2.39 2.38 3k1qE1 GLN 245 HE21 0.02 -0.05 0.03 -0.04 6.97 6.92 3k1qE1 GLN 245 HE22 0.03 0.07 0.00 -0.04 7.69 7.75 3k1qE1 ALA 246 H -0.16 0.08 0.11 -0.55 8.40 7.89 3k1qE1 ALA 246 HA -0.44 0.19 -0.14 -0.75 4.34 3.20 3k1qE1 ALA 246 HB3 -0.76 0.01 -0.08 -0.04 1.41 0.53 3k1qE1 VAL 247 H 0.06 0.58 0.28 -0.55 8.24 8.61 3k1qE1 VAL 247 HA 0.17 0.11 0.89 -0.75 4.13 4.55 3k1qE1 VAL 247 HB 0.06 -0.01 0.26 -0.04 2.12 2.38 3k1qE1 VAL 247 HG13 0.07 0.03 -0.14 -0.04 0.97 0.88 3k1qE1 VAL 247 HG23 0.04 0.06 -0.03 -0.04 0.95 0.98 3k1qE1 LEU 248 H 0.18 0.52 0.10 -0.55 8.37 8.63 3k1qE1 LEU 248 HA -0.29 0.08 0.44 -0.75 4.35 3.82 3k1qE1 LEU 248 HB2 0.00 0.02 -0.01 -0.04 1.64 1.62 3k1qE1 LEU 248 HB3 0.09 -0.02 0.07 -0.04 1.64 1.74 3k1qE1 LEU 248 HG -0.02 0.09 -0.51 -0.04 1.64 1.17 3k1qE1 LEU 248 HD13 -0.36 0.00 -0.23 -0.04 0.93 0.30 3k1qE1 LEU 248 HD23 0.35 -0.01 -0.32 -0.04 0.89 0.88 3k1qE1 LYS 249 H -0.38 0.61 0.41 -0.55 8.42 8.52 3k1qE1 LYS 249 HA 0.04 0.11 0.76 -0.75 4.32 4.48 3k1qE1 LYS 249 HB2 -0.09 -0.05 -0.03 -0.04 1.87 1.66 3k1qE1 LYS 249 HB3 -0.28 0.06 0.04 -0.04 1.79 1.57 3k1qE1 LYS 249 HG2 0.19 0.03 -0.29 -0.04 1.46 1.35 3k1qE1 LYS 249 HG3 0.10 -0.01 -0.05 -0.04 1.46 1.46 3k1qE1 LYS 249 HD2 0.32 -0.02 -0.07 -0.04 1.69 1.88 3k1qE1 LYS 249 HD3 0.12 0.01 -0.05 -0.04 1.68 1.71 3k1qE1 LYS 249 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 3k1qE1 LYS 249 HE3 0.08 -0.02 -0.03 -0.04 2.99 2.97 3k1qE1 TRP 250 H 0.23 0.14 0.03 -0.55 7.97 7.82 3k1qE1 TRP 250 HA -0.16 0.27 0.32 -0.75 4.62 4.29 3k1qE1 TRP 250 HB2 -0.39 0.05 -0.05 -0.04 3.23 2.80 3k1qE1 TRP 250 HB3 -0.15 -0.02 0.16 -0.04 3.23 3.18 3k1qE1 TRP 250 HD1 -2.00 0.06 0.03 -0.04 7.22 5.27 3k1qE1 TRP 250 HE1 -0.16 0.09 -0.06 -0.04 10.20 10.02 3k1qE1 TRP 250 HE3 -0.06 0.01 0.08 -0.04 7.59 7.57 3k1qE1 TRP 250 HZ2 -0.02 0.00 -0.06 -0.04 7.44 7.32 3k1qE1 TRP 250 HZ3 -0.02 0.00 0.01 -0.04 7.13 7.08 3k1qE1 TRP 250 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.11 3k1qE1 ASN 251 H 0.03 0.78 -0.21 -0.55 8.53 8.59 3k1qE1 ASN 251 HA -0.13 0.07 0.69 -0.75 4.76 4.64 3k1qE1 ASN 251 HB2 0.16 0.00 0.00 -0.04 2.88 3.01 3k1qE1 ASN 251 HB3 -0.21 0.15 0.19 -0.04 2.79 2.88 3k1qE1 ASN 251 HD21 -0.11 -0.11 0.02 -0.04 7.03 6.79 3k1qE1 ASN 251 HD22 -0.15 0.13 0.07 -0.04 7.74 7.75 3k1qE1 ASP 252 H -0.83 0.24 -0.46 -0.55 8.40 6.80 3k1qE1 ASP 252 HA -0.91 -0.02 0.46 -0.75 4.63 3.40 3k1qE1 ASP 252 HB2 -0.40 -0.01 -0.02 -0.04 2.71 2.24 3k1qE1 ASP 252 HB3 -1.46 0.02 0.03 -0.04 2.70 1.25 3k1qE1 GLY 253 H -0.25 0.11 0.04 -0.55 8.43 7.78 3k1qE1 GLY 253 HA2 -0.09 -0.01 0.28 -0.51 4.01 3.68 3k1qE1 GLY 253 HA3 -0.12 0.21 0.77 -0.51 4.01 4.36 3k1qE1 ALA 254 H -0.11 0.28 0.01 -0.55 8.40 8.04 3k1qE1 ALA 254 HA -0.02 0.03 0.64 -0.75 4.34 4.23 3k1qE1 ALA 254 HB3 -0.04 0.09 0.14 -0.04 1.41 1.55 3k1qE1 ARG 255 H -0.02 0.28 0.28 -0.55 8.46 8.44 3k1qE1 ARG 255 HA -0.01 0.27 1.06 -0.75 4.34 4.90 3k1qE1 ARG 255 HB2 -0.02 0.04 0.17 -0.04 1.90 2.05 3k1qE1 ARG 255 HB3 -0.00 0.05 0.09 -0.04 1.80 1.90 3k1qE1 ARG 255 HG2 -0.07 -0.15 -0.06 -0.04 1.67 1.34 3k1qE1 ARG 255 HG3 -0.11 -0.05 -0.73 -0.04 1.67 0.74 3k1qE1 ARG 255 HD2 -0.01 0.05 0.04 -0.04 3.22 3.26 3k1qE1 ARG 255 HD3 -0.23 -0.12 -0.02 -0.04 3.22 2.81 3k1qE1 ALA 256 H 0.00 0.54 0.19 -0.55 8.40 8.58 3k1qE1 ALA 256 HA -0.40 -0.01 0.30 -0.75 4.34 3.48 3k1qE1 ALA 256 HB3 -0.09 0.04 -0.05 -0.04 1.41 1.27 3k1qE1 ALA 257 H -0.69 0.43 0.30 -0.55 8.40 7.89 3k1qE1 ALA 257 HA -0.15 0.02 0.51 -0.75 4.34 3.97 3k1qE1 ALA 257 HB3 -0.32 0.02 0.24 -0.04 1.41 1.30 3k1qE1 PRO 258 HA -0.01 0.17 0.59 -0.51 4.44 4.69 3k1qE1 PRO 258 HB2 0.00 0.01 0.05 -0.04 2.28 2.31 3k1qE1 PRO 258 HB3 0.02 -0.05 0.10 -0.04 2.02 2.05 3k1qE1 PRO 258 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.06 3k1qE1 PRO 258 HG3 0.00 0.00 0.10 -0.04 2.03 2.09 3k1qE1 PRO 258 HD2 -0.06 0.01 0.22 -0.04 3.68 3.82 3k1qE1 PRO 258 HD3 -0.05 0.18 0.21 -0.04 3.65 3.95 3k1qE1 PRO 259 HA -0.02 -0.03 0.50 -0.51 4.44 4.38 3k1qE1 PRO 259 HB2 0.00 -0.06 -0.20 -0.04 2.28 1.98 3k1qE1 PRO 259 HB3 -0.01 0.24 -0.01 -0.04 2.02 2.19 3k1qE1 PRO 259 HG2 0.03 0.02 0.02 -0.04 2.03 2.05 3k1qE1 PRO 259 HG3 -0.01 0.07 -0.02 -0.04 2.03 2.03 3k1qE1 PRO 259 HD2 0.01 -0.10 0.17 -0.04 3.68 3.72 3k1qE1 PRO 259 HD3 -0.04 0.53 0.15 -0.04 3.65 4.25 3k1qE1 ALA 260 H -0.00 0.15 0.03 -0.55 8.40 8.03 3k1qE1 ALA 260 HA 0.01 0.05 0.67 -0.75 4.34 4.31 3k1qE1 ALA 260 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 3k1qE1 ALA 261 H 0.01 0.18 0.11 -0.55 8.40 8.15 3k1qE1 ALA 261 HA 0.02 -0.03 0.37 -0.75 4.34 3.94 3k1qE1 ALA 261 HB3 0.01 0.02 -0.03 -0.04 1.41 1.37 3k1qE1 ALA 262 H 0.02 0.78 0.39 -0.55 8.40 9.04 3k1qE1 ALA 262 HA 0.03 0.21 0.47 -0.75 4.34 4.30 3k1qE1 ALA 262 HB3 0.03 0.01 -0.30 -0.04 1.41 1.10 3k1qE1 GLN 263 H 0.01 0.76 0.30 -0.55 8.47 9.00 3k1qE1 GLN 263 HA -0.01 0.14 0.98 -0.75 4.36 4.72 3k1qE1 GLN 263 HB2 -0.02 0.02 0.13 -0.04 2.15 2.24 3k1qE1 GLN 263 HB3 -0.04 -0.01 -0.04 -0.04 2.02 1.89 3k1qE1 GLN 263 HG2 -0.01 -0.01 -0.07 -0.04 2.40 2.27 3k1qE1 GLN 263 HG3 -0.00 0.01 -0.26 -0.04 2.39 2.10 3k1qE1 GLN 263 HE21 -0.00 -0.00 -0.07 -0.04 6.97 6.86 3k1qE1 GLN 263 HE22 -0.01 0.04 -0.11 -0.04 7.69 7.57 3k1qE1 SER 264 H -0.04 0.22 0.18 -0.55 8.46 8.28 3k1qE1 SER 264 HA -0.18 0.23 0.45 -0.75 4.49 4.24 3k1qE1 SER 264 HB2 -0.05 0.04 0.11 -0.04 3.95 4.01 3k1qE1 SER 264 HB3 -0.04 -0.09 0.01 -0.04 3.93 3.78 3k1qE1 SER 265 H -0.40 0.76 0.30 -0.55 8.46 8.57 3k1qE1 SER 265 HA -0.12 0.12 0.61 -0.75 4.49 4.34 3k1qE1 SER 265 HB2 -0.18 -0.06 -0.14 -0.04 3.95 3.53 3k1qE1 SER 265 HB3 -0.11 0.10 0.10 -0.04 3.93 3.98 3k1qE1 TYR 266 H 0.09 0.32 0.28 -0.55 8.29 8.44 3k1qE1 TYR 266 HA -0.01 0.15 0.93 -0.75 4.56 4.88 3k1qE1 TYR 266 HB2 0.03 0.01 -0.01 -0.04 3.06 3.04 3k1qE1 TYR 266 HB3 0.05 0.04 -0.10 -0.04 2.98 2.92 3k1qE1 TYR 266 HD2 0.11 0.08 -0.35 -0.04 7.15 6.95 3k1qE1 TYR 266 HE2 0.05 0.07 -0.13 -0.04 6.85 6.80 3k1qE1 ILE 267 H 0.16 0.69 0.32 -0.55 8.25 8.87 3k1qE1 ILE 267 HA 0.08 0.61 0.84 -0.75 4.18 4.95 3k1qE1 ILE 267 HB 0.09 0.05 0.05 -0.04 1.89 2.04 3k1qE1 ILE 267 HG12 -0.35 -0.05 -0.22 -0.04 1.49 0.83 3k1qE1 ILE 267 HG13 -0.11 0.01 0.01 -0.04 1.21 1.08 3k1qE1 ILE 267 HG23 0.07 -0.03 -0.22 -0.04 0.93 0.70 3k1qE1 ILE 267 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.72 3k1qE1 ARG 268 H 0.06 0.59 0.48 -0.55 8.46 9.04 3k1qE1 ARG 268 HA 0.06 0.58 0.91 -0.75 4.34 5.14 3k1qE1 ARG 268 HB2 0.01 -0.03 -0.21 -0.04 1.90 1.64 3k1qE1 ARG 268 HB3 -0.00 -0.14 -0.06 -0.04 1.80 1.56 3k1qE1 ARG 268 HG2 -0.02 -0.10 -0.59 -0.04 1.67 0.92 3k1qE1 ARG 268 HG3 -0.01 0.21 -0.52 -0.04 1.67 1.31 3k1qE1 ARG 268 HD2 0.00 -0.10 -0.26 -0.04 3.22 2.82 3k1qE1 ARG 268 HD3 -0.02 0.03 -0.21 -0.04 3.22 2.98 3k1qE1 CYS 269 H 0.02 0.60 0.18 -0.55 8.50 8.75 3k1qE1 CYS 269 HA 0.13 -0.09 0.13 -0.75 4.58 3.99 3k1qE1 CYS 269 HB2 0.19 0.03 0.06 -0.04 2.97 3.21 3k1qE1 CYS 269 HB3 0.07 0.01 0.13 -0.04 2.97 3.14 3k1qE1 ILE 270 H -0.02 0.15 0.27 -0.55 8.25 8.09 3k1qE1 ILE 270 HA 0.10 0.12 0.58 -0.75 4.18 4.22 3k1qE1 ILE 270 HB -0.04 -0.02 0.26 -0.04 1.89 2.04 3k1qE1 ILE 270 HG12 -0.43 0.02 0.17 -0.04 1.49 1.21 3k1qE1 ILE 270 HG13 -0.77 0.02 0.10 -0.04 1.21 0.52 3k1qE1 ILE 270 HG23 -0.05 0.05 -0.02 -0.04 0.93 0.87 3k1qE1 ILE 270 HD13 -0.38 -0.04 0.09 -0.04 0.88 0.51 3k1qE1 SER 271 H 0.46 0.29 -0.39 -0.55 8.46 8.28 3k1qE1 SER 271 HA 0.40 0.34 0.91 -0.75 4.49 5.39 3k1qE1 SER 271 HB2 0.71 0.13 -0.28 -0.04 3.95 4.47 3k1qE1 SER 271 HB3 0.47 0.13 0.02 -0.04 3.93 4.50 3k1qE1 PRO 272 HA -0.01 0.10 0.45 -0.51 4.44 4.46 3k1qE1 PRO 272 HB2 0.19 -0.01 -0.10 -0.04 2.28 2.33 3k1qE1 PRO 272 HB3 0.12 0.19 0.08 -0.04 2.02 2.36 3k1qE1 PRO 272 HG2 0.42 -0.03 0.09 -0.04 2.03 2.47 3k1qE1 PRO 272 HG3 0.17 0.16 0.19 -0.04 2.03 2.51 3k1qE1 PRO 272 HD2 0.42 0.09 0.13 -0.04 3.68 4.28 3k1qE1 PRO 272 HD3 0.25 0.20 0.31 -0.04 3.65 4.37 3k1qE1 HIS 273 H 0.35 0.11 -0.55 -0.55 8.41 7.78 3k1qE1 HIS 273 HA 0.04 0.05 0.48 -0.75 4.63 4.45 3k1qE1 HIS 273 HB2 0.20 0.00 0.07 -0.04 3.26 3.49 3k1qE1 HIS 273 HB3 0.17 0.14 0.06 -0.04 3.20 3.52 3k1qE1 HIS 273 HD2 0.06 -0.00 0.02 -0.04 6.97 7.00 3k1qE1 HIS 273 HE1 0.03 0.05 0.01 -0.04 7.75 7.80 3k1qE1 TRP 274 H 0.17 0.58 -0.19 -0.55 7.97 7.99 3k1qE1 TRP 274 HA 0.18 0.03 0.38 -0.75 4.62 4.46 3k1qE1 TRP 274 HB2 0.14 -0.04 0.14 -0.04 3.23 3.43 3k1qE1 TRP 274 HB3 0.18 0.02 0.15 -0.04 3.23 3.54 3k1qE1 TRP 274 HD1 0.14 0.09 0.06 -0.04 7.22 7.47 3k1qE1 TRP 274 HE1 0.07 0.01 -0.09 -0.04 10.20 10.14 3k1qE1 TRP 274 HE3 0.03 -0.08 -0.23 -0.04 7.59 7.27 3k1qE1 TRP 274 HZ2 -0.11 0.05 -0.05 -0.04 7.44 7.29 3k1qE1 TRP 274 HZ3 -0.17 -0.05 -0.08 -0.04 7.13 6.79 3k1qE1 TRP 274 HH2 -0.38 0.03 -0.04 -0.04 7.19 6.76 3k1qE1 GLN 275 H -1.09 0.46 -0.37 -0.55 8.47 6.93 3k1qE1 GLN 275 HA -0.99 -0.05 0.30 -0.75 4.36 2.86 3k1qE1 GLN 275 HB2 -0.49 0.18 0.12 -0.04 2.15 1.91 3k1qE1 GLN 275 HB3 -0.66 -0.15 0.13 -0.04 2.02 1.30 3k1qE1 GLN 275 HG2 -1.90 -0.08 0.02 -0.04 2.40 0.40 3k1qE1 GLN 275 HG3 -1.39 0.15 0.14 -0.04 2.39 1.24 3k1qE1 GLN 275 HE21 -0.09 0.31 0.06 -0.04 6.97 7.21 3k1qE1 GLN 275 HE22 -0.22 0.07 0.08 -0.04 7.69 7.58 3k1qE1 HIS 276 H -0.16 0.59 -0.27 -0.55 8.41 8.03 3k1qE1 HIS 276 HA -0.23 0.12 1.11 -0.75 4.63 4.87 3k1qE1 HIS 276 HB2 -0.37 0.04 0.11 -0.04 3.26 3.01 3k1qE1 HIS 276 HB3 -0.24 -0.02 0.27 -0.04 3.20 3.16 3k1qE1 HIS 276 HD2 -0.39 0.01 -0.15 -0.04 6.97 6.39 3k1qE1 HIS 276 HE1 -2.02 0.08 -0.03 -0.04 7.75 5.74 3k1qE1 GLN 277 H 0.02 0.53 -0.16 -0.55 8.47 8.31 3k1qE1 GLN 277 HA 0.16 0.09 0.71 -0.75 4.36 4.56 3k1qE1 GLN 277 HB2 0.26 0.13 -0.08 -0.04 2.15 2.43 3k1qE1 GLN 277 HB3 0.30 -0.06 0.22 -0.04 2.02 2.44 3k1qE1 GLN 277 HG2 0.24 0.12 0.07 -0.04 2.40 2.79 3k1qE1 GLN 277 HG3 0.27 -0.02 0.01 -0.04 2.39 2.61 3k1qE1 GLN 277 HE21 0.30 0.03 0.07 -0.04 6.97 7.32 3k1qE1 GLN 277 HE22 0.22 0.15 0.10 -0.04 7.69 8.13 3k1qE1 ILE 278 H 0.06 0.25 -0.10 -0.55 8.25 7.91 3k1qE1 ILE 278 HA 0.06 0.05 0.10 -0.75 4.18 3.63 3k1qE1 ILE 278 HB -0.00 0.05 0.08 -0.04 1.89 1.98 3k1qE1 ILE 278 HG12 -0.00 0.09 0.07 -0.04 1.49 1.60 3k1qE1 ILE 278 HG13 0.05 -0.13 0.14 -0.04 1.21 1.22 3k1qE1 ILE 278 HG23 -0.07 0.02 0.05 -0.04 0.93 0.89 3k1qE1 ILE 278 HD13 0.01 0.02 -0.02 -0.04 0.88 0.86 3k1qE1 VAL 279 H 0.10 0.09 -0.10 -0.55 8.24 7.79 3k1qE1 VAL 279 HA -0.02 0.02 0.48 -0.75 4.13 3.85 3k1qE1 VAL 279 HB 0.25 -0.00 0.03 -0.04 2.12 2.36 3k1qE1 VAL 279 HG13 0.43 0.02 -0.10 -0.04 0.97 1.28 3k1qE1 VAL 279 HG23 0.12 0.02 0.10 -0.04 0.95 1.14 3k1qE1 GLU 280 H 0.32 0.21 -0.04 -0.55 8.60 8.54 3k1qE1 GLU 280 HA 0.06 0.01 0.41 -0.75 4.29 4.02 3k1qE1 GLU 280 HB2 0.37 0.16 0.22 -0.04 2.09 2.81 3k1qE1 GLU 280 HB3 0.42 0.02 0.12 -0.04 1.99 2.51 3k1qE1 GLU 280 HG2 0.88 -0.01 0.03 -0.04 2.34 3.19 3k1qE1 GLU 280 HG3 0.50 -0.03 0.07 -0.04 2.34 2.84 3k1qE1 VAL 281 H 0.21 0.32 -0.27 -0.55 8.24 7.94 3k1qE1 VAL 281 HA 0.22 0.04 -0.07 -0.75 4.13 3.57 3k1qE1 VAL 281 HB 0.17 0.11 0.14 -0.04 2.12 2.49 3k1qE1 VAL 281 HG13 0.29 -0.01 -0.08 -0.04 0.97 1.13 3k1qE1 VAL 281 HG23 0.42 0.03 -0.09 -0.04 0.95 1.27 3k1qE1 ALA 282 H 0.04 0.53 0.06 -0.55 8.40 8.48 3k1qE1 ALA 282 HA 0.01 -0.00 0.27 -0.75 4.34 3.86 3k1qE1 ALA 282 HB3 -0.07 0.02 0.08 -0.04 1.41 1.41 3k1qE1 GLY 283 H -0.20 0.52 -0.12 -0.55 8.43 8.08 3k1qE1 GLY 283 HA2 -0.27 -0.07 0.38 -0.51 4.01 3.55 3k1qE1 GLY 283 HA3 -0.24 0.16 0.39 -0.51 4.01 3.82 3k1qE1 ALA 284 H -0.08 0.43 -0.11 -0.55 8.40 8.10 3k1qE1 ALA 284 HA -1.18 -0.02 0.20 -0.75 4.34 2.58 3k1qE1 ALA 284 HB3 0.05 0.06 0.06 -0.04 1.41 1.53 3k1qE1 LEU 285 H -0.02 0.44 -0.02 -0.55 8.37 8.23 3k1qE1 LEU 285 HA -0.08 0.01 0.35 -0.75 4.35 3.87 3k1qE1 LEU 285 HB2 0.13 -0.01 0.06 -0.04 1.64 1.77 3k1qE1 LEU 285 HB3 -0.06 0.18 0.19 -0.04 1.64 1.91 3k1qE1 LEU 285 HG -0.20 0.02 -0.23 -0.04 1.64 1.19 3k1qE1 LEU 285 HD13 -0.36 -0.00 -0.06 -0.04 0.93 0.46 3k1qE1 LEU 285 HD23 -0.34 -0.03 -0.08 -0.04 0.89 0.40 3k1qE1 MET 286 H -0.12 0.77 -0.02 -0.55 8.47 8.55 3k1qE1 MET 286 HA -0.01 -0.02 0.41 -0.75 4.52 4.15 3k1qE1 MET 286 HB2 -0.09 0.02 0.09 -0.04 2.15 2.13 3k1qE1 MET 286 HB3 -0.11 0.20 0.20 -0.04 2.03 2.29 3k1qE1 MET 286 HG2 0.00 -0.01 -0.14 -0.04 2.63 2.44 3k1qE1 MET 286 HG3 -0.01 -0.05 -0.04 -0.04 2.56 2.42 3k1qE1 MET 286 HE3 -0.12 -0.02 -0.10 -0.04 2.10 1.83 3k1qE1 SER 287 H -0.24 0.57 -0.03 -0.55 8.46 8.21 3k1qE1 SER 287 HA 0.01 -0.04 0.25 -0.75 4.49 3.96 3k1qE1 SER 287 HB2 0.05 -0.00 0.09 -0.04 3.95 4.05 3k1qE1 SER 287 HB3 0.06 -0.02 0.10 -0.04 3.93 4.02 3k1qE1 GLN 288 H -0.16 0.73 0.11 -0.55 8.47 8.61 3k1qE1 GLN 288 HA 0.00 -0.01 0.87 -0.75 4.36 4.47 3k1qE1 GLN 288 HB2 -0.13 0.12 0.12 -0.04 2.15 2.22 3k1qE1 GLN 288 HB3 -0.07 -0.10 0.06 -0.04 2.02 1.87 3k1qE1 GLN 288 HG2 -0.13 0.10 0.03 -0.04 2.40 2.35 3k1qE1 GLN 288 HG3 -0.15 -0.04 -0.10 -0.04 2.39 2.06 3k1qE1 GLN 288 HE21 0.08 -0.01 0.03 -0.04 6.97 7.03 3k1qE1 GLN 288 HE22 -0.03 0.02 0.07 -0.04 7.69 7.71 3k1qE1 SER 289 H -0.03 0.52 -0.30 -0.55 8.46 8.11 3k1qE1 SER 289 HA -0.04 0.06 0.75 -0.75 4.49 4.50 3k1qE1 SER 289 HB2 0.05 0.26 0.18 -0.04 3.95 4.41 3k1qE1 SER 289 HB3 0.01 -0.09 0.08 -0.04 3.93 3.88 3k1qE1 VAL 290 H 0.09 0.34 -0.05 -0.55 8.24 8.07 3k1qE1 VAL 290 HA 0.20 0.00 0.58 -0.75 4.13 4.16 3k1qE1 VAL 290 HB 0.10 0.21 0.22 -0.04 2.12 2.61 3k1qE1 VAL 290 HG13 0.11 -0.03 -0.04 -0.04 0.97 0.96 3k1qE1 VAL 290 HG23 0.09 0.02 0.01 -0.04 0.95 1.03 3k1qE1 THR 291 H 0.09 0.47 -0.03 -0.55 8.28 8.27 3k1qE1 THR 291 HA 0.09 -0.01 0.34 -0.75 4.39 4.05 3k1qE1 THR 291 HB 0.18 0.18 0.20 -0.04 4.32 4.84 3k1qE1 THR 291 HG23 -0.01 -0.02 0.01 -0.04 1.22 1.16 3k1qE1 ALA 292 H 0.18 0.38 -0.22 -0.55 8.40 8.20 3k1qE1 ALA 292 HA 0.39 0.02 0.43 -0.75 4.34 4.43 3k1qE1 ALA 292 HB3 0.07 0.08 -0.01 -0.04 1.41 1.51 3k1qE1 VAL 293 H 0.26 0.38 -0.47 -0.55 8.24 7.86 3k1qE1 VAL 293 HA 0.17 0.23 1.10 -0.75 4.13 4.88 3k1qE1 VAL 293 HB 0.09 -0.14 0.08 -0.04 2.12 2.11 3k1qE1 VAL 293 HG13 0.10 -0.02 -0.05 -0.04 0.97 0.96 3k1qE1 VAL 293 HG23 0.26 0.03 0.01 -0.04 0.95 1.21 3k1qE1 THR 294 H 0.15 0.65 -0.02 -0.55 8.28 8.51 3k1qE1 THR 294 HA 0.06 0.11 0.93 -0.75 4.39 4.74 3k1qE1 THR 294 HB 0.04 -0.00 -0.26 -0.04 4.32 4.05 3k1qE1 THR 294 HG23 0.06 -0.03 -0.09 -0.04 1.22 1.13 3k1qE1 GLY 295 H 0.02 0.09 -0.04 -0.55 8.43 7.96 3k1qE1 GLY 295 HA2 -0.02 0.09 0.52 -0.51 4.01 4.09 3k1qE1 GLY 295 HA3 -0.01 -0.06 0.33 -0.51 4.01 3.76 3k1qE1 LEU 296 H -0.07 0.31 0.24 -0.55 8.37 8.30 3k1qE1 LEU 296 HA -0.15 0.10 0.60 -0.75 4.35 4.16 3k1qE1 LEU 296 HB2 -0.11 0.09 0.14 -0.04 1.64 1.72 3k1qE1 LEU 296 HB3 -0.13 -0.05 0.05 -0.04 1.64 1.47 3k1qE1 LEU 296 HG -0.56 0.13 -0.14 -0.04 1.64 1.04 3k1qE1 LEU 296 HD13 -0.15 -0.02 -0.02 -0.04 0.93 0.70 3k1qE1 LEU 296 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.69 3k1qE1 PRO 297 HA -0.04 0.03 0.32 -0.51 4.44 4.24 3k1qE1 PRO 297 HB2 0.02 -0.02 -0.16 -0.04 2.28 2.08 3k1qE1 PRO 297 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.95 3k1qE1 PRO 297 HG2 0.12 0.03 -0.04 -0.04 2.03 2.10 3k1qE1 PRO 297 HG3 0.05 0.01 -0.01 -0.04 2.03 2.04 3k1qE1 PRO 297 HD2 -0.20 0.06 0.17 -0.04 3.68 3.67 3k1qE1 PRO 297 HD3 -0.04 0.39 0.29 -0.04 3.65 4.26 3k1qE1 ALA 298 H 0.01 0.04 0.02 -0.55 8.40 7.92 3k1qE1 ALA 298 HA 0.05 -0.17 0.45 -0.75 4.34 3.92 3k1qE1 ALA 298 HB3 0.08 0.05 -0.02 -0.04 1.41 1.48 3k1qE1 LEU 299 H 0.04 -0.03 0.11 -0.55 8.37 7.94 3k1qE1 LEU 299 HA 0.05 0.21 0.65 -0.75 4.35 4.50 3k1qE1 LEU 299 HB2 -0.00 -0.20 -0.03 -0.04 1.64 1.37 3k1qE1 LEU 299 HB3 -0.02 0.33 -0.07 -0.04 1.64 1.84 3k1qE1 LEU 299 HG -0.01 -0.23 0.05 -0.04 1.64 1.41 3k1qE1 LEU 299 HD13 -0.04 0.03 -0.02 -0.04 0.93 0.86 3k1qE1 LEU 299 HD23 -0.04 0.06 -0.13 -0.04 0.89 0.75 3k1qE1 ILE 300 H -0.06 0.35 0.21 -0.55 8.25 8.20 3k1qE1 ILE 300 HA -0.05 0.29 0.91 -0.75 4.18 4.58 3k1qE1 ILE 300 HB -0.14 -0.02 0.08 -0.04 1.89 1.77 3k1qE1 ILE 300 HG12 -0.61 0.04 -0.07 -0.04 1.49 0.80 3k1qE1 ILE 300 HG13 -0.36 0.04 -0.11 -0.04 1.21 0.74 3k1qE1 ILE 300 HG23 -0.15 -0.00 -0.13 -0.04 0.93 0.61 3k1qE1 ILE 300 HD13 -0.67 -0.01 -0.11 -0.04 0.88 0.05 3k1qE1 ASP 301 H -0.03 0.15 0.04 -0.55 8.40 8.01 3k1qE1 ASP 301 HA -0.02 0.27 0.60 -0.75 4.63 4.72 3k1qE1 ASP 301 HB2 -0.01 0.12 0.04 -0.04 2.71 2.82 3k1qE1 ASP 301 HB3 -0.02 -0.09 0.00 -0.04 2.70 2.54 3k1qE1 GLU 302 H -0.03 0.17 0.18 -0.55 8.60 8.38 3k1qE1 GLU 302 HA -0.04 0.17 0.22 -0.75 4.29 3.87 3k1qE1 GLU 302 HB2 -0.03 0.01 0.15 -0.04 2.09 2.18 3k1qE1 GLU 302 HB3 -0.03 -0.06 0.19 -0.04 1.99 2.04 3k1qE1 GLU 302 HG2 -0.03 -0.00 -0.01 -0.04 2.34 2.26 3k1qE1 GLU 302 HG3 -0.04 0.08 -0.09 -0.04 2.34 2.25 3k1qE1 ALA 303 H -0.03 0.04 -0.01 -0.55 8.40 7.85 3k1qE1 ALA 303 HA -0.05 0.05 0.15 -0.75 4.34 3.75 3k1qE1 ALA 303 HB3 -0.03 -0.01 -0.01 -0.04 1.41 1.32 3k1qE1 THR 304 H -0.04 0.07 -0.25 -0.55 8.28 7.50 3k1qE1 THR 304 HA -0.05 -0.00 0.49 -0.75 4.39 4.08 3k1qE1 THR 304 HB -0.06 0.06 0.05 -0.04 4.32 4.33 3k1qE1 THR 304 HG23 -0.03 -0.04 0.05 -0.04 1.22 1.15 3k1qE1 LEU 305 H -0.08 0.43 -0.43 -0.55 8.37 7.74 3k1qE1 LEU 305 HA -0.10 0.07 0.58 -0.75 4.35 4.14 3k1qE1 LEU 305 HB2 -0.09 0.04 -0.02 -0.04 1.64 1.53 3k1qE1 LEU 305 HB3 -0.10 0.11 0.02 -0.04 1.64 1.63 3k1qE1 LEU 305 HG -0.08 -0.13 -0.24 -0.04 1.64 1.16 3k1qE1 LEU 305 HD13 -0.06 0.02 -0.07 -0.04 0.93 0.79 3k1qE1 LEU 305 HD23 -0.06 0.03 0.04 -0.04 0.89 0.86 3k1qE1 PRO 306 HA -0.40 0.02 0.65 -0.51 4.44 4.20 3k1qE1 PRO 306 HB2 -1.73 -0.04 -0.04 -0.04 2.28 0.43 3k1qE1 PRO 306 HB3 -0.56 0.04 0.10 -0.04 2.02 1.56 3k1qE1 PRO 306 HG2 -0.47 0.05 -0.05 -0.04 2.03 1.52 3k1qE1 PRO 306 HG3 -0.22 -0.24 0.05 -0.04 2.03 1.58 3k1qE1 PRO 306 HD2 -0.14 0.29 0.27 -0.04 3.68 4.05 3k1qE1 PRO 306 HD3 -0.16 0.12 0.20 -0.04 3.65 3.77 3k1qE1 ALA 307 H -0.38 0.11 0.11 -0.55 8.40 7.70 3k1qE1 ALA 307 HA -0.15 0.09 0.38 -0.75 4.34 3.90 3k1qE1 ALA 307 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.33 3k1qE1 TRP 308 H -0.55 0.05 -0.18 -0.55 7.97 6.74 3k1qE1 TRP 308 HA -0.05 0.12 0.71 -0.75 4.62 4.64 3k1qE1 TRP 308 HB2 -0.09 0.05 -0.03 -0.04 3.23 3.11 3k1qE1 TRP 308 HB3 -0.12 -0.03 0.08 -0.04 3.23 3.12 3k1qE1 TRP 308 HD1 0.02 0.15 -0.19 -0.04 7.22 7.16 3k1qE1 TRP 308 HE1 0.17 0.10 -0.16 -0.04 10.20 10.27 3k1qE1 TRP 308 HE3 -0.08 -0.03 0.00 -0.04 7.59 7.44 3k1qE1 TRP 308 HZ2 0.23 0.06 0.00 -0.04 7.44 7.69 3k1qE1 TRP 308 HZ3 -0.03 -0.03 0.00 -0.04 7.13 7.03 3k1qE1 TRP 308 HH2 0.05 -0.01 -0.00 -0.04 7.19 7.19 3k1qE1 SER 309 H -0.16 0.25 -0.28 -0.55 8.46 7.72 3k1qE1 SER 309 HA 0.12 0.25 1.33 -0.75 4.49 5.44 3k1qE1 SER 309 HB2 0.05 0.08 -0.01 -0.04 3.95 4.03 3k1qE1 SER 309 HB3 0.08 -0.06 0.15 -0.04 3.93 4.06 3k1qE1 GLN 310 H 0.02 0.33 -0.49 -0.55 8.47 7.78 3k1qE1 GLN 310 HA -0.03 0.14 0.88 -0.75 4.36 4.60 3k1qE1 GLN 310 HB2 -0.01 0.08 -0.01 -0.04 2.15 2.16 3k1qE1 GLN 310 HB3 -0.03 -0.13 -0.14 -0.04 2.02 1.68 3k1qE1 GLN 310 HG2 -0.09 0.10 -0.35 -0.04 2.40 2.01 3k1qE1 GLN 310 HG3 -0.06 -0.10 -0.08 -0.04 2.39 2.10 3k1qE1 GLN 310 HE21 -0.07 0.50 0.01 -0.04 6.97 7.37 3k1qE1 GLN 310 HE22 -0.08 0.12 -0.48 -0.04 7.69 7.21 3k1qE1 GLY 311 H -0.02 0.09 0.09 -0.55 8.43 8.04 3k1qE1 GLY 311 HA2 -0.01 -0.04 0.08 -0.51 4.01 3.52 3k1qE1 GLY 311 HA3 -0.01 0.08 0.54 -0.51 4.01 4.11 3k1qE1 VAL 312 H -0.02 0.14 -0.11 -0.55 8.24 7.70 3k1qE1 VAL 312 HA 0.01 0.14 -0.03 -0.75 4.13 3.49 3k1qE1 VAL 312 HB -0.02 -0.06 0.13 -0.04 2.12 2.13 3k1qE1 VAL 312 HG13 0.02 -0.00 -0.10 -0.04 0.97 0.85 3k1qE1 VAL 312 HG23 0.02 0.05 -0.33 -0.04 0.95 0.64 3k1qE1 ALA 313 H -0.00 0.28 0.23 -0.55 8.40 8.35 3k1qE1 ALA 313 HA -0.02 0.08 0.44 -0.75 4.34 4.08 3k1qE1 ALA 313 HB3 -0.00 0.02 0.08 -0.04 1.41 1.46 3k1qE1 ASN 314 H -0.12 0.07 -0.09 -0.55 8.53 7.84 3k1qE1 ASN 314 HA -0.16 0.08 0.55 -0.75 4.76 4.48 3k1qE1 ASN 314 HB2 -0.20 0.01 -0.08 -0.04 2.88 2.56 3k1qE1 ASN 314 HB3 -0.28 0.06 -0.03 -0.04 2.79 2.50 3k1qE1 ASN 314 HD21 -2.30 -0.02 -0.05 -0.04 7.03 4.62 3k1qE1 ASN 314 HD22 -0.68 0.06 -0.04 -0.04 7.74 7.04 3k1qE1 LEU 315 H -0.07 0.14 -0.38 -0.55 8.37 7.51 3k1qE1 LEU 315 HA -0.07 0.10 0.50 -0.75 4.35 4.13 3k1qE1 LEU 315 HB2 -0.05 -0.09 -0.00 -0.04 1.64 1.45 3k1qE1 LEU 315 HB3 -0.04 -0.00 0.06 -0.04 1.64 1.62 3k1qE1 LEU 315 HG -0.08 -0.07 0.01 -0.04 1.64 1.46 3k1qE1 LEU 315 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.76 3k1qE1 LEU 315 HD23 -0.06 0.01 -0.05 -0.04 0.89 0.75 3k1qE1 THR 316 H -0.04 0.38 0.02 -0.55 8.28 8.08 3k1qE1 THR 316 HA -0.04 0.26 0.55 -0.75 4.39 4.42 3k1qE1 THR 316 HB -0.03 0.12 0.04 -0.04 4.32 4.41 3k1qE1 THR 316 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.02 3k1qE1 GLY 317 H -0.03 0.40 -0.10 -0.55 8.43 8.17 3k1qE1 GLY 317 HA2 -0.01 0.11 0.49 -0.51 4.01 4.08 3k1qE1 GLY 317 HA3 -0.01 0.04 0.07 -0.51 4.01 3.60 3k1qE1 ASN 318 H -0.01 0.14 -0.06 -0.55 8.53 8.06 3k1qE1 ASN 318 HA -0.00 0.11 0.65 -0.75 4.76 4.76 3k1qE1 ASN 318 HB2 -0.00 -0.02 0.12 -0.04 2.88 2.93 3k1qE1 ASN 318 HB3 -0.00 0.03 0.04 -0.04 2.79 2.81 3k1qE1 ASN 318 HD21 -0.01 0.02 -0.15 -0.04 7.03 6.85 3k1qE1 ASN 318 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63 3k1qE1 GLY 319 H 0.00 0.11 -0.06 -0.55 8.43 7.93 3k1qE1 GLY 319 HA2 0.01 0.14 0.60 -0.51 4.01 4.26 3k1qE1 GLY 319 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 3k1qE1 GLN 320 H 0.02 0.52 -0.44 -0.55 8.47 8.02 3k1qE1 GLN 320 HA 0.03 0.05 0.17 -0.75 4.36 3.87 3k1qE1 GLN 320 HB2 0.02 0.08 -0.32 -0.04 2.15 1.89 3k1qE1 GLN 320 HB3 0.05 0.02 0.17 -0.04 2.02 2.21 3k1qE1 GLN 320 HG2 0.01 -0.06 -0.40 -0.04 2.40 1.91 3k1qE1 GLN 320 HG3 0.01 -0.02 -0.08 -0.04 2.39 2.26 3k1qE1 GLN 320 HE21 0.01 -0.02 0.08 -0.04 6.97 6.99 3k1qE1 GLN 320 HE22 0.01 0.24 0.17 -0.04 7.69 8.07 3k1qE1 GLY 321 H 0.11 0.49 -0.02 -0.55 8.43 8.46 3k1qE1 GLY 321 HA2 0.10 0.04 0.47 -0.51 4.01 4.10 3k1qE1 GLY 321 HA3 0.19 0.09 0.19 -0.51 4.01 3.97 3k1qE1 VAL 322 H 0.09 0.11 0.22 -0.55 8.24 8.12 3k1qE1 VAL 322 HA 0.04 0.06 0.85 -0.75 4.13 4.33 3k1qE1 VAL 322 HB 0.03 0.02 -0.15 -0.04 2.12 1.97 3k1qE1 VAL 322 HG13 0.01 -0.01 0.02 -0.04 0.97 0.96 3k1qE1 VAL 322 HG23 0.04 0.00 -0.03 -0.04 0.95 0.92 3k1qE1 VAL 323 H -0.01 0.10 0.09 -0.55 8.24 7.87 3k1qE1 VAL 323 HA 0.12 0.29 0.63 -0.75 4.13 4.41 3k1qE1 VAL 323 HB -0.06 -0.08 0.14 -0.04 2.12 2.09 3k1qE1 VAL 323 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.62 3k1qE1 VAL 323 HG23 -0.29 0.01 -0.14 -0.04 0.95 0.48 3k1qE1 PRO 324 HA 0.02 -0.07 0.67 -0.51 4.44 4.54 3k1qE1 PRO 324 HB2 0.06 0.12 0.03 -0.04 2.28 2.44 3k1qE1 PRO 324 HB3 0.05 -0.11 0.09 -0.04 2.02 2.00 3k1qE1 PRO 324 HG2 0.04 0.03 0.04 -0.04 2.03 2.09 3k1qE1 PRO 324 HG3 0.03 -0.07 0.03 -0.04 2.03 1.98 3k1qE1 PRO 324 HD2 0.07 0.47 0.35 -0.04 3.68 4.53 3k1qE1 PRO 324 HD3 0.06 -0.01 -0.38 -0.04 3.65 3.28 3k1qE1 CYS 325 H 0.00 -0.02 0.08 -0.55 8.50 8.01 3k1qE1 CYS 325 HA -0.01 0.21 0.63 -0.75 4.58 4.65 3k1qE1 CYS 325 HB2 -0.10 0.09 0.12 -0.04 2.97 3.04 3k1qE1 CYS 325 HB3 -0.15 -0.02 0.25 -0.04 2.97 3.02 3k1qE1 LEU 326 H -0.01 0.54 0.30 -0.55 8.37 8.65 3k1qE1 LEU 326 HA 0.11 0.04 0.36 -0.75 4.35 4.10 3k1qE1 LEU 326 HB2 0.11 0.42 -0.47 -0.04 1.64 1.65 3k1qE1 LEU 326 HB3 0.13 -0.13 -0.17 -0.04 1.64 1.43 3k1qE1 LEU 326 HG 0.14 -0.39 0.09 -0.04 1.64 1.43 3k1qE1 LEU 326 HD13 0.13 0.02 0.04 -0.04 0.93 1.08 3k1qE1 LEU 326 HD23 0.22 0.03 -0.06 -0.04 0.89 1.03 3k1qE1 ASP 327 H 0.05 0.18 0.07 -0.55 8.40 8.15 3k1qE1 ASP 327 HA 0.15 0.14 0.82 -0.75 4.63 4.99 3k1qE1 ASP 327 HB2 -0.02 0.03 -0.03 -0.04 2.71 2.65 3k1qE1 ASP 327 HB3 -0.02 -0.06 0.03 -0.04 2.70 2.61 3k1qE1 TYR 328 H 0.21 0.08 -0.18 -0.55 8.29 7.85 3k1qE1 TYR 328 HA 0.15 -0.01 0.24 -0.75 4.56 4.17 3k1qE1 TYR 328 HB2 0.16 -0.08 -0.09 -0.04 3.06 3.01 3k1qE1 TYR 328 HB3 0.11 -0.01 -0.23 -0.04 2.98 2.80 3k1qE1 TYR 328 HD2 0.10 0.01 -0.38 -0.04 7.15 6.84 3k1qE1 TYR 328 HE2 0.08 0.05 -0.28 -0.04 6.85 6.66 3k1qE1 ASN 329 H 0.01 0.98 0.65 -0.55 8.53 9.63 3k1qE1 ASN 329 HA -0.06 0.14 0.75 -0.75 4.76 4.84 3k1qE1 ASN 329 HB2 -0.27 0.02 0.20 -0.04 2.88 2.78 3k1qE1 ASN 329 HB3 -0.20 -0.06 0.13 -0.04 2.79 2.62 3k1qE1 ASN 329 HD21 -0.56 0.27 -0.03 -0.04 7.03 6.67 3k1qE1 ASN 329 HD22 -0.65 -0.07 0.07 -0.04 7.74 7.05 3k1qE1 PRO 330 HA -0.03 0.02 0.31 -0.51 4.44 4.24 3k1qE1 PRO 330 HB2 -0.03 0.03 -0.16 -0.04 2.28 2.08 3k1qE1 PRO 330 HB3 0.02 0.09 -0.03 -0.04 2.02 2.05 3k1qE1 PRO 330 HG2 -0.10 0.06 0.04 -0.04 2.03 2.00 3k1qE1 PRO 330 HG3 0.04 0.06 0.01 -0.04 2.03 2.10 3k1qE1 PRO 330 HD2 -0.29 0.10 0.18 -0.04 3.68 3.63 3k1qE1 PRO 330 HD3 -0.09 0.21 0.12 -0.04 3.65 3.84 3k1qE1 VAL 331 H -0.11 0.08 -0.34 -0.55 8.24 7.32 3k1qE1 VAL 331 HA -0.06 0.08 0.52 -0.75 4.13 3.92 3k1qE1 VAL 331 HB -0.11 0.07 -0.01 -0.04 2.12 2.03 3k1qE1 VAL 331 HG13 -0.05 0.00 -0.09 -0.04 0.97 0.79 3k1qE1 VAL 331 HG23 -0.07 -0.01 -0.10 -0.04 0.95 0.73 3k1qE1 PRO 332 HA -0.13 0.02 0.68 -0.51 4.44 4.50 3k1qE1 PRO 332 HB2 -0.07 0.01 0.20 -0.04 2.28 2.38 3k1qE1 PRO 332 HB3 -0.08 -0.02 0.15 -0.04 2.02 2.03 3k1qE1 PRO 332 HG2 -0.17 0.19 0.21 -0.04 2.03 2.22 3k1qE1 PRO 332 HG3 -0.13 -0.03 0.11 -0.04 2.03 1.94 3k1qE1 PRO 332 HD2 -0.13 0.49 0.07 -0.04 3.68 4.07 3k1qE1 PRO 332 HD3 -0.14 0.02 -0.01 -0.04 3.65 3.48 3k1qE1 MET 333 H -0.10 0.25 -0.11 -0.55 8.47 7.96 3k1qE1 MET 333 HA -0.19 0.01 0.30 -0.75 4.52 3.88 3k1qE1 MET 333 HB2 -0.10 -0.10 0.07 -0.04 2.15 1.98 3k1qE1 MET 333 HB3 -0.12 0.27 0.13 -0.04 2.03 2.27 3k1qE1 MET 333 HG2 -0.24 0.05 0.02 -0.04 2.63 2.41 3k1qE1 MET 333 HG3 -0.25 0.04 0.14 -0.04 2.56 2.44 3k1qE1 MET 333 HE3 -0.09 0.01 -0.03 -0.04 2.10 1.94 3k1qE1 ALA 334 H -0.12 0.46 -0.26 -0.55 8.40 7.94 3k1qE1 ALA 334 HA -0.11 -0.06 0.53 -0.75 4.34 3.94 3k1qE1 ALA 334 HB3 -0.03 0.10 0.16 -0.04 1.41 1.60 3k1qE1 ALA 335 H -0.28 0.47 0.06 -0.55 8.40 8.10 3k1qE1 ALA 335 HA -1.62 -0.06 0.48 -0.75 4.34 2.39 3k1qE1 ALA 335 HB3 -0.33 0.03 0.08 -0.04 1.41 1.15 3k1qE1 ALA 336 H -0.30 0.33 -0.17 -0.55 8.40 7.71 3k1qE1 ALA 336 HA -0.29 -0.03 0.73 -0.75 4.34 4.00 3k1qE1 ALA 336 HB3 -0.23 0.02 0.14 -0.04 1.41 1.30 3k1qE1 ARG 337 H -0.41 0.64 -0.03 -0.55 8.46 8.11 3k1qE1 ARG 337 HA -0.61 0.03 0.09 -0.75 4.34 3.09 3k1qE1 ARG 337 HB2 -0.52 0.05 0.22 -0.04 1.90 1.62 3k1qE1 ARG 337 HB3 -0.53 -0.12 0.07 -0.04 1.80 1.19 3k1qE1 ARG 337 HG2 -0.23 -0.01 -0.33 -0.04 1.67 1.06 3k1qE1 ARG 337 HG3 -0.30 0.23 0.03 -0.04 1.67 1.59 3k1qE1 ARG 337 HD2 0.03 -0.19 -0.00 -0.04 3.22 3.01 3k1qE1 ARG 337 HD3 -0.32 0.24 -0.03 -0.04 3.22 3.06 3k1qE1 HIS 338 H -0.63 0.78 -0.04 -0.55 8.41 7.97 3k1qE1 HIS 338 HA -1.44 -0.04 0.24 -0.75 4.63 2.63 3k1qE1 HIS 338 HB2 -0.10 -0.13 0.02 -0.04 3.26 3.01 3k1qE1 HIS 338 HB3 -0.25 -0.04 0.06 -0.04 3.20 2.93 3k1qE1 HIS 338 HD2 -0.07 0.00 -0.15 -0.04 6.97 6.70 3k1qE1 HIS 338 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.58 3k1qE1 LEU 339 H -0.28 0.72 -0.03 -0.55 8.37 8.23 3k1qE1 LEU 339 HA -0.04 -0.07 0.40 -0.75 4.35 3.89 3k1qE1 LEU 339 HB2 -0.10 0.07 0.22 -0.04 1.64 1.79 3k1qE1 LEU 339 HB3 -0.20 0.18 0.31 -0.04 1.64 1.90 3k1qE1 LEU 339 HG -0.07 -0.06 0.15 -0.04 1.64 1.62 3k1qE1 LEU 339 HD13 -0.04 -0.02 0.03 -0.04 0.93 0.86 3k1qE1 LEU 339 HD23 -0.11 -0.00 0.02 -0.04 0.89 0.76 3k1qE1 GLN 340 H -0.36 0.65 -0.18 -0.55 8.47 8.02 3k1qE1 GLN 340 HA -0.12 -0.02 0.08 -0.75 4.36 3.54 3k1qE1 GLN 340 HB2 -0.45 0.23 0.13 -0.04 2.15 2.02 3k1qE1 GLN 340 HB3 -0.04 -0.02 -0.01 -0.04 2.02 1.91 3k1qE1 GLN 340 HG2 -0.21 0.02 -0.11 -0.04 2.40 2.06 3k1qE1 GLN 340 HG3 -0.15 0.04 -0.45 -0.04 2.39 1.78 3k1qE1 GLN 340 HE21 -0.12 0.00 -0.07 -0.04 6.97 6.73 3k1qE1 GLN 340 HE22 -0.13 -0.07 -0.12 -0.04 7.69 7.33 3k1qE1 TRP 341 H -0.52 0.54 -0.01 -0.55 7.97 7.44 3k1qE1 TRP 341 HA -0.05 -0.01 0.01 -0.75 4.62 3.81 3k1qE1 TRP 341 HB2 -0.01 0.16 0.14 -0.04 3.23 3.48 3k1qE1 TRP 341 HB3 -0.03 -0.18 0.02 -0.04 3.23 3.01 3k1qE1 TRP 341 HD1 -0.05 -0.08 -0.02 -0.04 7.22 7.03 3k1qE1 TRP 341 HE1 -0.01 0.05 0.03 -0.04 10.20 10.22 3k1qE1 TRP 341 HE3 -0.00 -0.07 -0.09 -0.04 7.59 7.38 3k1qE1 TRP 341 HZ2 -0.01 0.04 -0.02 -0.04 7.44 7.41 3k1qE1 TRP 341 HZ3 0.03 -0.05 -0.13 -0.04 7.13 6.94 3k1qE1 TRP 341 HH2 0.01 -0.10 -0.09 -0.04 7.19 6.98 3k1qE1 ARG 342 H 0.06 0.58 -0.14 -0.55 8.46 8.41 3k1qE1 ARG 342 HA 0.06 0.01 0.53 -0.75 4.34 4.18 3k1qE1 ARG 342 HB2 0.00 0.10 0.17 -0.04 1.90 2.13 3k1qE1 ARG 342 HB3 0.01 -0.09 0.16 -0.04 1.80 1.83 3k1qE1 ARG 342 HG2 0.03 -0.13 -0.15 -0.04 1.67 1.38 3k1qE1 ARG 342 HG3 0.04 0.32 -0.02 -0.04 1.67 1.96 3k1qE1 ARG 342 HD2 -0.07 0.36 0.12 -0.04 3.22 3.59 3k1qE1 ARG 342 HD3 -0.23 -0.17 -0.12 -0.04 3.22 2.66 3k1qE1 GLN 343 H -0.01 0.76 0.16 -0.55 8.47 8.83 3k1qE1 GLN 343 HA -0.01 -0.03 0.34 -0.75 4.36 3.90 3k1qE1 GLN 343 HB2 -0.05 0.14 0.09 -0.04 2.15 2.29 3k1qE1 GLN 343 HB3 -0.04 -0.08 0.03 -0.04 2.02 1.90 3k1qE1 GLN 343 HG2 -0.03 -0.11 0.04 -0.04 2.40 2.25 3k1qE1 GLN 343 HG3 -0.05 0.43 0.13 -0.04 2.39 2.87 3k1qE1 GLN 343 HE21 -0.08 -0.04 -0.09 -0.04 6.97 6.72 3k1qE1 GLN 343 HE22 -0.08 0.09 -0.11 -0.04 7.69 7.55 3k1qE1 ASP 344 H 0.02 0.60 -0.09 -0.55 8.40 8.39 3k1qE1 ASP 344 HA -0.02 0.05 0.62 -0.75 4.63 4.53 3k1qE1 ASP 344 HB2 0.09 -0.00 -0.09 -0.04 2.71 2.66 3k1qE1 ASP 344 HB3 0.01 -0.08 -0.19 -0.04 2.70 2.41 3k1qE1 GLY 345 H 0.03 0.24 -0.45 -0.55 8.43 7.71 3k1qE1 GLY 345 HA2 0.02 0.01 0.13 -0.51 4.01 3.66 3k1qE1 GLY 345 HA3 0.00 0.02 0.31 -0.51 4.01 3.84 3k1qE1 LEU 346 H 0.06 0.65 0.10 -0.55 8.37 8.63 3k1qE1 LEU 346 HA -0.03 0.07 0.08 -0.75 4.35 3.72 3k1qE1 LEU 346 HB2 0.08 0.10 0.14 -0.04 1.64 1.92 3k1qE1 LEU 346 HB3 -0.02 -0.06 0.02 -0.04 1.64 1.54 3k1qE1 LEU 346 HG -0.07 0.04 -0.04 -0.04 1.64 1.54 3k1qE1 LEU 346 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.70 3k1qE1 LEU 346 HD23 -0.21 -0.02 -0.03 -0.04 0.89 0.59 3k1qE1 ILE 347 H 0.06 0.33 -0.02 -0.55 8.25 8.06 3k1qE1 ILE 347 HA -0.02 0.17 0.85 -0.75 4.18 4.43 3k1qE1 ILE 347 HB 0.00 -0.13 0.00 -0.04 1.89 1.73 3k1qE1 ILE 347 HG12 0.24 0.04 -0.15 -0.04 1.49 1.58 3k1qE1 ILE 347 HG13 0.23 0.01 -0.26 -0.04 1.21 1.15 3k1qE1 ILE 347 HG23 -0.15 0.01 -0.20 -0.04 0.93 0.55 3k1qE1 ILE 347 HD13 0.15 -0.01 -0.34 -0.04 0.88 0.64 3k1qE1 THR 348 H 0.00 0.12 0.13 -0.55 8.28 7.98 3k1qE1 THR 348 HA 0.00 0.03 0.42 -0.75 4.39 4.09 3k1qE1 THR 348 HB -0.01 -0.07 -0.04 -0.04 4.32 4.16 3k1qE1 THR 348 HG23 -0.01 0.05 0.06 -0.04 1.22 1.27 3k1qE1 ALA 349 H 0.00 0.22 0.22 -0.55 8.40 8.29 3k1qE1 ALA 349 HA -0.01 0.12 0.32 -0.75 4.34 4.02 3k1qE1 ALA 349 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 3k1qE1 ALA 350 H -0.02 0.02 -0.12 -0.55 8.40 7.73 3k1qE1 ALA 350 HA -0.07 0.09 0.15 -0.75 4.34 3.76 3k1qE1 ALA 350 HB3 -0.03 0.03 0.10 -0.04 1.41 1.48 3k1qE1 GLN 351 H -0.03 0.35 -0.13 -0.55 8.47 8.11 3k1qE1 GLN 351 HA -0.02 0.21 0.71 -0.75 4.36 4.50 3k1qE1 GLN 351 HB2 -0.01 0.02 -0.12 -0.04 2.15 1.99 3k1qE1 GLN 351 HB3 -0.01 -0.05 0.16 -0.04 2.02 2.07 3k1qE1 GLN 351 HG2 -0.01 0.03 0.04 -0.04 2.40 2.41 3k1qE1 GLN 351 HG3 -0.01 0.04 0.02 -0.04 2.39 2.40 3k1qE1 GLN 351 HE21 -0.01 0.03 0.02 -0.04 6.97 6.97 3k1qE1 GLN 351 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 3k1qE1 GLU 352 H -0.01 0.17 0.17 -0.55 8.60 8.39 3k1qE1 GLU 352 HA -0.00 0.06 0.05 -0.75 4.29 3.64 3k1qE1 GLU 352 HB2 -0.01 0.02 0.10 -0.04 2.09 2.17 3k1qE1 GLU 352 HB3 0.02 -0.02 0.12 -0.04 1.99 2.08 3k1qE1 GLU 352 HG2 0.06 0.04 -0.33 -0.04 2.34 2.07 3k1qE1 GLU 352 HG3 -0.00 0.02 -0.04 -0.04 2.34 2.29 3k1qE1 ALA 353 H -0.01 0.11 -0.11 -0.55 8.40 7.84 3k1qE1 ALA 353 HA 0.07 0.08 0.56 -0.75 4.34 4.30 3k1qE1 ALA 353 HB3 -0.43 0.02 -0.02 -0.04 1.41 0.94 3k1qE1 GLN 354 H -0.07 0.18 -0.31 -0.55 8.47 7.72 3k1qE1 GLN 354 HA 0.02 0.03 0.23 -0.75 4.36 3.89 3k1qE1 GLN 354 HB2 0.01 -0.03 0.11 -0.04 2.15 2.20 3k1qE1 GLN 354 HB3 -0.02 -0.01 0.01 -0.04 2.02 1.96 3k1qE1 GLN 354 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 3k1qE1 GLN 354 HG3 -0.03 0.09 -0.03 -0.04 2.39 2.37 3k1qE1 GLN 354 HE21 -0.00 -0.04 0.02 -0.04 6.97 6.90 3k1qE1 GLN 354 HE22 -0.00 -0.02 0.04 -0.04 7.69 7.66 3k1qE1 LEU 355 H 0.00 0.31 -0.24 -0.55 8.37 7.90 3k1qE1 LEU 355 HA 0.02 -0.05 0.10 -0.75 4.35 3.66 3k1qE1 LEU 355 HB2 -0.00 0.25 0.15 -0.04 1.64 1.99 3k1qE1 LEU 355 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 3k1qE1 LEU 355 HG -0.01 0.10 -0.03 -0.04 1.64 1.66 3k1qE1 LEU 355 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.77 3k1qE1 LEU 355 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3k1qE1 ASN 356 H 0.04 0.56 -0.12 -0.55 8.53 8.47 3k1qE1 ASN 356 HA 0.03 -0.06 -0.02 -0.75 4.76 3.96 3k1qE1 ASN 356 HB2 0.10 -0.01 0.02 -0.04 2.88 2.96 3k1qE1 ASN 356 HB3 0.08 0.01 0.10 -0.04 2.79 2.93 3k1qE1 ASN 356 HD21 0.29 -0.08 0.01 -0.04 7.03 7.20 3k1qE1 ASN 356 HD22 0.18 -0.02 -0.08 -0.04 7.74 7.78 3k1qE1 ASN 357 H 0.09 0.63 -0.01 -0.55 8.53 8.69 3k1qE1 ASN 357 HA 0.07 -0.03 0.06 -0.75 4.76 4.11 3k1qE1 ASN 357 HB2 0.07 0.08 0.17 -0.04 2.88 3.16 3k1qE1 ASN 357 HB3 0.06 -0.07 -0.02 -0.04 2.79 2.72 3k1qE1 ASN 357 HD21 0.74 -0.05 -0.18 -0.04 7.03 7.49 3k1qE1 ASN 357 HD22 0.14 -0.05 -0.14 -0.04 7.74 7.65 3k1qE1 ASP 358 H 0.06 0.55 0.16 -0.55 8.40 8.63 3k1qE1 ASP 358 HA 0.06 -0.05 0.52 -0.75 4.63 4.40 3k1qE1 ASP 358 HB2 0.06 0.09 0.14 -0.04 2.71 2.96 3k1qE1 ASP 358 HB3 0.04 -0.08 0.09 -0.04 2.70 2.71 3k1qE1 TYR 359 H 0.18 0.62 0.10 -0.55 8.29 8.64 3k1qE1 TYR 359 HA 0.10 -0.04 0.43 -0.75 4.56 4.29 3k1qE1 TYR 359 HB2 0.04 -0.00 0.13 -0.04 3.06 3.19 3k1qE1 TYR 359 HB3 0.08 0.11 0.17 -0.04 2.98 3.30 3k1qE1 TYR 359 HD2 0.06 -0.02 -0.06 -0.04 7.15 7.08 3k1qE1 TYR 359 HE2 0.09 0.00 0.00 -0.04 6.85 6.90 3k1qE1 THR 360 H 0.23 0.78 -0.03 -0.55 8.28 8.71 3k1qE1 THR 360 HA 0.16 -0.16 0.49 -0.75 4.39 4.13 3k1qE1 THR 360 HB 0.10 0.20 -0.00 -0.04 4.32 4.57 3k1qE1 THR 360 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 3k1qE1 ALA 361 H 0.08 0.74 0.02 -0.55 8.40 8.69 3k1qE1 ALA 361 HA -0.02 -0.05 0.64 -0.75 4.34 4.17 3k1qE1 ALA 361 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3k1qE1 TYR 362 H 0.20 0.61 0.00 -0.55 8.29 8.55 3k1qE1 TYR 362 HA -0.04 -0.04 0.69 -0.75 4.56 4.42 3k1qE1 TYR 362 HB2 -0.03 -0.03 0.18 -0.04 3.06 3.14 3k1qE1 TYR 362 HB3 -0.05 0.22 0.37 -0.04 2.98 3.48 3k1qE1 TYR 362 HD2 -0.36 0.02 0.11 -0.04 7.15 6.88 3k1qE1 TYR 362 HE2 -0.24 -0.01 0.01 -0.04 6.85 6.57 3k1qE1 ALA 363 H -0.08 0.66 0.13 -0.55 8.40 8.57 3k1qE1 ALA 363 HA -0.41 -0.05 0.33 -0.75 4.34 3.46 3k1qE1 ALA 363 HB3 -0.08 0.00 0.12 -0.04 1.41 1.41 3k1qE1 LEU 364 H -0.04 0.71 -0.12 -0.55 8.37 8.37 3k1qE1 LEU 364 HA 0.02 -0.07 0.55 -0.75 4.35 4.10 3k1qE1 LEU 364 HB2 -0.09 0.10 0.22 -0.04 1.64 1.83 3k1qE1 LEU 364 HB3 -0.06 0.15 0.32 -0.04 1.64 2.00 3k1qE1 LEU 364 HG -0.14 -0.06 -0.06 -0.04 1.64 1.34 3k1qE1 LEU 364 HD13 -0.31 -0.03 0.05 -0.04 0.93 0.60 3k1qE1 LEU 364 HD23 -0.16 0.00 0.05 -0.04 0.89 0.74 3k1qE1 THR 365 H -0.05 0.70 0.05 -0.55 8.28 8.43 3k1qE1 THR 365 HA -0.02 -0.06 0.27 -0.75 4.39 3.83 3k1qE1 THR 365 HB 0.00 -0.08 0.13 -0.04 4.32 4.33 3k1qE1 THR 365 HG23 -0.04 0.01 0.13 -0.04 1.22 1.28 3k1qE1 ILE 366 H -0.10 0.44 -0.17 -0.55 8.25 7.87 3k1qE1 ILE 366 HA 0.15 -0.03 0.34 -0.75 4.18 3.89 3k1qE1 ILE 366 HB -0.19 0.14 0.13 -0.04 1.89 1.92 3k1qE1 ILE 366 HG12 -0.10 -0.04 -0.00 -0.04 1.49 1.30 3k1qE1 ILE 366 HG13 -0.24 0.09 0.02 -0.04 1.21 1.04 3k1qE1 ILE 366 HG23 -0.12 -0.01 -0.08 -0.04 0.93 0.68 3k1qE1 ILE 366 HD13 -0.74 -0.02 -0.11 -0.04 0.88 -0.03 3k1qE1 GLU 367 H -0.04 0.61 0.07 -0.55 8.60 8.70 3k1qE1 GLU 367 HA -0.05 -0.01 0.32 -0.75 4.29 3.79 3k1qE1 GLU 367 HB2 0.17 0.10 0.28 -0.04 2.09 2.60 3k1qE1 GLU 367 HB3 -0.26 -0.06 0.19 -0.04 1.99 1.81 3k1qE1 GLU 367 HG2 -0.09 -0.06 0.08 -0.04 2.34 2.23 3k1qE1 GLU 367 HG3 -0.03 0.20 0.14 -0.04 2.34 2.61 3k1qE1 ARG 368 H 0.08 0.88 -0.11 -0.55 8.46 8.76 3k1qE1 ARG 368 HA 0.14 -0.07 -0.17 -0.75 4.34 3.49 3k1qE1 ARG 368 HB2 0.07 0.27 0.02 -0.04 1.90 2.22 3k1qE1 ARG 368 HB3 0.16 -0.02 0.09 -0.04 1.80 1.99 3k1qE1 ARG 368 HG2 0.34 -0.07 0.00 -0.04 1.67 1.90 3k1qE1 ARG 368 HG3 0.28 -0.01 0.01 -0.04 1.67 1.91 3k1qE1 ARG 368 HD2 -0.26 -0.02 -0.12 -0.04 3.22 2.78 3k1qE1 ARG 368 HD3 -0.86 -0.01 -0.02 -0.04 3.22 2.29 3k1qE1 HIS 369 H 0.12 0.72 0.07 -0.55 8.41 8.77 3k1qE1 HIS 369 HA -0.01 -0.05 -0.16 -0.75 4.63 3.66 3k1qE1 HIS 369 HB2 -0.04 -0.08 0.15 -0.04 3.26 3.25 3k1qE1 HIS 369 HB3 -0.01 0.05 0.17 -0.04 3.20 3.36 3k1qE1 HIS 369 HD2 -0.09 -0.06 -0.07 -0.04 6.97 6.70 3k1qE1 HIS 369 HE1 -0.08 -0.07 0.02 -0.04 7.75 7.58 3k1qE1 LEU 370 H -0.47 0.52 0.03 -0.55 8.37 7.91 3k1qE1 LEU 370 HA -0.39 -0.06 0.23 -0.75 4.35 3.37 3k1qE1 LEU 370 HB2 -0.06 0.14 0.20 -0.04 1.64 1.88 3k1qE1 LEU 370 HB3 -0.88 -0.05 0.02 -0.04 1.64 0.69 3k1qE1 LEU 370 HG -0.87 0.29 0.15 -0.04 1.64 1.17 3k1qE1 LEU 370 HD13 -0.24 -0.03 -0.05 -0.04 0.93 0.56 3k1qE1 LEU 370 HD23 -0.51 -0.03 -0.00 -0.04 0.89 0.31 3k1qE1 THR 371 H 0.07 0.81 0.13 -0.55 8.28 8.74 3k1qE1 THR 371 HA 0.40 -0.01 0.44 -0.75 4.39 4.46 3k1qE1 THR 371 HB 0.02 0.10 0.07 -0.04 4.32 4.47 3k1qE1 THR 371 HG23 0.05 -0.02 -0.10 -0.04 1.22 1.12 3k1qE1 ALA 372 H -0.04 0.76 -0.09 -0.55 8.40 8.49 3k1qE1 ALA 372 HA -0.15 -0.04 0.07 -0.75 4.34 3.46 3k1qE1 ALA 372 HB3 -0.54 -0.00 0.05 -0.04 1.41 0.87 3k1qE1 MET 373 H -0.09 0.77 0.11 -0.55 8.47 8.72 3k1qE1 MET 373 HA -0.08 -0.04 0.37 -0.75 4.52 4.02 3k1qE1 MET 373 HB2 -0.04 -0.07 0.10 -0.04 2.15 2.10 3k1qE1 MET 373 HB3 -0.11 0.15 0.15 -0.04 2.03 2.18 3k1qE1 MET 373 HG2 -0.09 -0.04 -0.09 -0.04 2.63 2.37 3k1qE1 MET 373 HG3 -0.06 -0.07 -0.02 -0.04 2.56 2.37 3k1qE1 MET 373 HE3 -0.15 -0.02 -0.05 -0.04 2.10 1.84 3k1qE1 LEU 374 H -0.09 0.72 0.00 -0.55 8.37 8.46 3k1qE1 LEU 374 HA -0.06 0.02 0.74 -0.75 4.35 4.29 3k1qE1 LEU 374 HB2 0.11 0.15 0.14 -0.04 1.64 2.00 3k1qE1 LEU 374 HB3 0.11 -0.03 0.04 -0.04 1.64 1.71 3k1qE1 LEU 374 HG -0.23 -0.07 0.01 -0.04 1.64 1.32 3k1qE1 LEU 374 HD13 -0.94 0.04 -0.00 -0.04 0.93 -0.01 3k1qE1 LEU 374 HD23 -0.18 -0.01 -0.01 -0.04 0.89 0.65 3k1qE1 VAL 375 H 0.01 0.47 -0.15 -0.55 8.24 8.03 3k1qE1 VAL 375 HA 0.03 0.05 0.59 -0.75 4.13 4.04 3k1qE1 VAL 375 HB 0.03 0.20 0.16 -0.04 2.12 2.47 3k1qE1 VAL 375 HG13 0.10 -0.02 -0.04 -0.04 0.97 0.96 3k1qE1 VAL 375 HG23 0.06 0.05 -0.11 -0.04 0.95 0.91 3k1qE1 ALA 376 H -0.02 0.44 -0.13 -0.55 8.40 8.14 3k1qE1 ALA 376 HA 0.01 0.01 0.67 -0.75 4.34 4.28 3k1qE1 ALA 376 HB3 -0.02 0.04 0.15 -0.04 1.41 1.55 3k1qE1 ASN 377 H -0.02 0.20 -0.37 -0.55 8.53 7.79 3k1qE1 ASN 377 HA -0.03 0.01 0.53 -0.75 4.76 4.51 3k1qE1 ASN 377 HB2 -0.04 0.22 0.14 -0.04 2.88 3.17 3k1qE1 ASN 377 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 3k1qE1 ASN 377 HD21 -0.09 -0.08 -0.09 -0.04 7.03 6.72 3k1qE1 ASN 377 HD22 -0.10 -0.01 -0.03 -0.04 7.74 7.56 3k1qE1 PRO 378 HA -0.03 -0.01 0.65 -0.51 4.44 4.54 3k1qE1 PRO 378 HB2 -0.01 -0.00 0.06 -0.04 2.28 2.28 3k1qE1 PRO 378 HB3 -0.03 -0.09 0.00 -0.04 2.02 1.86 3k1qE1 PRO 378 HG2 -0.01 0.08 0.07 -0.04 2.03 2.13 3k1qE1 PRO 378 HG3 -0.03 -0.06 0.10 -0.04 2.03 2.01 3k1qE1 PRO 378 HD2 -0.01 0.19 -0.26 -0.04 3.68 3.56 3k1qE1 PRO 378 HD3 -0.01 0.21 0.09 -0.04 3.65 3.90 3k1qE1 ILE 379 H -0.02 0.14 -0.06 -0.55 8.25 7.76 3k1qE1 ILE 379 HA -0.02 -0.14 0.48 -0.75 4.18 3.75 3k1qE1 ILE 379 HB -0.02 -0.06 -0.11 -0.04 1.89 1.66 3k1qE1 ILE 379 HG12 -0.02 -0.00 -0.07 -0.04 1.49 1.36 3k1qE1 ILE 379 HG13 -0.02 0.18 -0.57 -0.04 1.21 0.76 3k1qE1 ILE 379 HG23 -0.01 0.04 0.06 -0.04 0.93 0.98 3k1qE1 ILE 379 HD13 -0.02 -0.03 -0.02 -0.04 0.88 0.76 3k1qE1 ALA 380 H -0.02 0.11 0.08 -0.55 8.40 8.02 3k1qE1 ALA 380 HA -0.03 0.01 0.43 -0.75 4.34 4.00 3k1qE1 ALA 380 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 3k1qE1 ALA 381 H -0.05 0.58 0.13 -0.55 8.40 8.51 3k1qE1 ALA 381 HA -0.08 0.03 0.40 -0.75 4.34 3.94 3k1qE1 ALA 381 HB3 -0.07 0.01 0.07 -0.04 1.41 1.38 3k1qE1 GLY 382 H -0.14 0.09 0.14 -0.55 8.43 7.97 3k1qE1 GLY 382 HA2 -0.17 0.11 0.09 -0.51 4.01 3.53 3k1qE1 GLY 382 HA3 -0.28 0.03 0.41 -0.51 4.01 3.66 3k1qE1 ARG 383 H -0.12 0.21 -0.79 -0.55 8.46 7.21 3k1qE1 ARG 383 HA -0.12 0.06 0.19 -0.75 4.34 3.72 3k1qE1 ARG 383 HB2 -0.10 -0.10 -0.24 -0.04 1.90 1.41 3k1qE1 ARG 383 HB3 -0.09 0.02 -0.03 -0.04 1.80 1.66 3k1qE1 ARG 383 HG2 -0.10 -0.02 -0.09 -0.04 1.67 1.43 3k1qE1 ARG 383 HG3 -0.09 0.01 -0.20 -0.04 1.67 1.35 3k1qE1 ARG 383 HD2 -0.06 0.16 -0.44 -0.04 3.22 2.84 3k1qE1 ARG 383 HD3 -0.06 -0.18 -0.23 -0.04 3.22 2.71 3k1qE1 MET 384 H -0.06 0.08 -0.01 -0.55 8.47 7.94 3k1qE1 MET 384 HA -0.04 0.04 0.38 -0.75 4.52 4.16 3k1qE1 MET 384 HB2 -0.01 0.16 0.38 -0.04 2.15 2.64 3k1qE1 MET 384 HB3 -0.01 0.06 0.16 -0.04 2.03 2.20 3k1qE1 MET 384 HG2 0.00 0.00 0.05 -0.04 2.63 2.64 3k1qE1 MET 384 HG3 -0.01 -0.01 0.06 -0.04 2.56 2.56 3k1qE1 MET 384 HE3 -0.02 -0.04 -0.12 -0.04 2.10 1.89 3k1qE1 PRO 385 HA -0.09 0.19 0.49 -0.51 4.44 4.52 3k1qE1 PRO 385 HB2 -0.19 0.02 0.29 -0.04 2.28 2.35 3k1qE1 PRO 385 HB3 -0.23 0.01 0.12 -0.04 2.02 1.88 3k1qE1 PRO 385 HG2 -0.05 0.04 -0.01 -0.04 2.03 1.96 3k1qE1 PRO 385 HG3 -0.09 0.05 0.06 -0.04 2.03 2.01 3k1qE1 PRO 385 HD2 -0.04 0.12 0.14 -0.04 3.68 3.86 3k1qE1 PRO 385 HD3 -0.07 0.00 0.10 -0.04 3.65 3.64 3k1qE1 ILE 386 H -0.02 0.44 -0.54 -0.55 8.25 7.58 3k1qE1 ILE 386 HA -0.05 -0.04 0.35 -0.75 4.18 3.69 3k1qE1 ILE 386 HB -0.03 0.14 -0.08 -0.04 1.89 1.88 3k1qE1 ILE 386 HG12 0.03 -0.01 -0.20 -0.04 1.49 1.27 3k1qE1 ILE 386 HG13 -0.02 0.02 -0.61 -0.04 1.21 0.56 3k1qE1 ILE 386 HG23 -0.10 0.01 0.17 -0.04 0.93 0.96 3k1qE1 ILE 386 HD13 0.00 0.02 -0.14 -0.04 0.88 0.72 3k1qE1 GLN 387 H -0.04 0.00 0.07 -0.55 8.47 7.96 3k1qE1 GLN 387 HA 0.02 0.18 0.57 -0.75 4.36 4.38 3k1qE1 GLN 387 HB2 0.23 -0.08 0.11 -0.04 2.15 2.36 3k1qE1 GLN 387 HB3 0.17 -0.06 0.09 -0.04 2.02 2.18 3k1qE1 GLN 387 HG2 0.21 0.09 -0.04 -0.04 2.40 2.61 3k1qE1 GLN 387 HG3 0.17 0.05 0.03 -0.04 2.39 2.60 3k1qE1 GLN 387 HE21 0.07 0.15 -0.38 -0.04 6.97 6.76 3k1qE1 GLN 387 HE22 0.16 0.06 -0.10 -0.04 7.69 7.77 3k1qE1 PRO 388 HA 0.05 0.08 0.52 -0.51 4.44 4.58 3k1qE1 PRO 388 HB2 0.04 -0.01 0.04 -0.04 2.28 2.31 3k1qE1 PRO 388 HB3 0.05 0.01 0.16 -0.04 2.02 2.19 3k1qE1 PRO 388 HG2 -0.23 0.00 0.12 -0.04 2.03 1.89 3k1qE1 PRO 388 HG3 -0.05 0.09 0.14 -0.04 2.03 2.17 3k1qE1 PRO 388 HD2 -0.22 0.09 0.23 -0.04 3.68 3.73 3k1qE1 PRO 388 HD3 -0.15 0.25 0.34 -0.04 3.65 4.05 3k1qE1 PHE 389 H 0.14 0.18 0.16 -0.55 8.34 8.27 3k1qE1 PHE 389 HA -0.01 0.18 1.01 -0.75 4.62 5.05 3k1qE1 PHE 389 HB2 -0.05 0.07 0.03 -0.04 3.15 3.15 3k1qE1 PHE 389 HB3 -0.05 0.02 0.03 -0.04 3.06 3.02 3k1qE1 PHE 389 HD2 -0.14 0.03 -0.12 -0.04 7.28 7.02 3k1qE1 PHE 389 HE2 -0.85 -0.03 -0.12 -0.04 7.38 6.34 3k1qE1 PHE 389 HZ -1.28 0.00 -0.14 -0.04 7.32 5.87 3k1qE1 ASN 390 H -0.95 0.26 0.18 -0.55 8.53 7.47 3k1qE1 ASN 390 HA -0.56 0.15 0.83 -0.75 4.76 4.42 3k1qE1 ASN 390 HB2 -0.16 0.13 -0.20 -0.04 2.88 2.61 3k1qE1 ASN 390 HB3 -0.22 -0.09 -0.04 -0.04 2.79 2.39 3k1qE1 ASN 390 HD21 -0.02 -0.00 0.06 -0.04 7.03 7.03 3k1qE1 ASN 390 HD22 -0.02 0.11 -0.03 -0.04 7.74 7.75 3k1qE1 ALA 391 H -0.30 0.24 0.15 -0.55 8.40 7.94 3k1qE1 ALA 391 HA -0.02 0.11 0.25 -0.75 4.34 3.93 3k1qE1 ALA 391 HB3 0.08 0.04 0.14 -0.04 1.41 1.63 3k1qE1 ALA 392 H -0.10 0.09 -0.14 -0.55 8.40 7.69 3k1qE1 ALA 392 HA 0.06 0.03 0.29 -0.75 4.34 3.97 3k1qE1 ALA 392 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 3k1qE1 ASP 393 H -0.12 0.32 -0.18 -0.55 8.40 7.87 3k1qE1 ASP 393 HA 0.21 0.11 0.74 -0.75 4.63 4.93 3k1qE1 ASP 393 HB2 -0.05 0.05 0.16 -0.04 2.71 2.83 3k1qE1 ASP 393 HB3 0.21 0.05 0.33 -0.04 2.70 3.25 3k1qE1 PHE 394 H 0.35 0.32 -0.26 -0.55 8.34 8.20 3k1qE1 PHE 394 HA 0.12 0.11 0.70 -0.75 4.62 4.80 3k1qE1 PHE 394 HB2 0.16 0.18 0.17 -0.04 3.15 3.61 3k1qE1 PHE 394 HB3 0.11 -0.06 0.14 -0.04 3.06 3.20 3k1qE1 PHE 394 HD2 0.26 0.02 -0.10 -0.04 7.28 7.42 3k1qE1 PHE 394 HE2 0.14 -0.03 -0.05 -0.04 7.38 7.41 3k1qE1 PHE 394 HZ -0.01 -0.01 -0.09 -0.04 7.32 7.16 3k1qE1 GLY 395 H 0.25 0.31 -0.24 -0.55 8.43 8.20 3k1qE1 GLY 395 HA2 0.10 -0.07 0.39 -0.51 4.01 3.92 3k1qE1 GLY 395 HA3 0.20 0.04 0.41 -0.51 4.01 4.15 3k1qE1 GLN 396 H 0.04 0.06 0.18 -0.55 8.47 8.21 3k1qE1 GLN 396 HA -0.29 0.35 0.31 -0.75 4.36 3.98 3k1qE1 GLN 396 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.14 3k1qE1 GLN 396 HB3 -0.09 0.00 0.23 -0.04 2.02 2.13 3k1qE1 GLN 396 HG2 -0.11 0.03 -0.06 -0.04 2.40 2.22 3k1qE1 GLN 396 HG3 -0.12 -0.04 0.05 -0.04 2.39 2.24 3k1qE1 GLN 396 HE21 -0.27 -0.11 0.04 -0.04 6.97 6.59 3k1qE1 GLN 396 HE22 -0.18 0.07 -0.01 -0.04 7.69 7.52 3k1qE1 ALA 397 H 0.18 0.06 0.09 -0.55 8.40 8.18 3k1qE1 ALA 397 HA 0.10 0.14 0.66 -0.75 4.34 4.49 3k1qE1 ALA 397 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 3k1qE1 GLY 398 H 0.23 0.15 -0.16 -0.55 8.43 8.10 3k1qE1 GLY 398 HA2 -0.05 0.04 0.25 -0.51 4.01 3.73 3k1qE1 GLY 398 HA3 -0.33 0.12 0.42 -0.51 4.01 3.71 3k1qE1 GLN 399 H 0.01 0.18 0.14 -0.55 8.47 8.26 3k1qE1 GLN 399 HA 0.02 0.01 0.22 -0.75 4.36 3.85 3k1qE1 GLN 399 HB2 0.00 -0.05 0.27 -0.04 2.15 2.34 3k1qE1 GLN 399 HB3 0.02 -0.01 0.30 -0.04 2.02 2.28 3k1qE1 GLN 399 HG2 -0.02 0.01 -0.09 -0.04 2.40 2.26 3k1qE1 GLN 399 HG3 -0.00 0.09 0.15 -0.04 2.39 2.59 3k1qE1 GLN 399 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 3k1qE1 GLN 399 HE22 -0.01 0.16 0.01 -0.04 7.69 7.82 3k1qE1 THR 400 H 0.06 0.52 -0.04 -0.55 8.28 8.27 3k1qE1 THR 400 HA 0.05 0.05 -0.06 -0.75 4.39 3.67 3k1qE1 THR 400 HB 0.03 -0.03 -0.07 -0.04 4.32 4.21 3k1qE1 THR 400 HG23 0.18 0.03 -0.04 -0.04 1.22 1.35 3k1qE1 ALA 401 H 0.02 0.15 0.08 -0.55 8.40 8.10 3k1qE1 ALA 401 HA -0.01 0.06 0.65 -0.75 4.34 4.29 3k1qE1 ALA 401 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 3k1qE1 ALA 402 H 0.01 0.08 -0.48 -0.55 8.40 7.46 3k1qE1 ALA 402 HA 0.01 0.04 0.25 -0.75 4.34 3.88 3k1qE1 ALA 402 HB3 0.02 0.03 0.13 -0.04 1.41 1.55 3k1qE1 ALA 403 H 0.03 0.56 -0.02 -0.55 8.40 8.42 3k1qE1 ALA 403 HA 0.09 0.02 -0.11 -0.75 4.34 3.58 3k1qE1 ALA 403 HB3 0.04 0.02 -0.05 -0.04 1.41 1.39 3k1qE1 VAL 404 H -0.01 0.49 -0.14 -0.55 8.24 8.03 3k1qE1 VAL 404 HA -0.07 0.01 0.48 -0.75 4.13 3.80 3k1qE1 VAL 404 HB -0.04 0.16 0.24 -0.04 2.12 2.44 3k1qE1 VAL 404 HG13 -0.07 -0.01 0.02 -0.04 0.97 0.87 3k1qE1 VAL 404 HG23 -0.08 0.02 0.02 -0.04 0.95 0.86 3k1qE1 ALA 405 H -0.01 0.56 0.02 -0.55 8.40 8.43 3k1qE1 ALA 405 HA -0.01 -0.04 0.03 -0.75 4.34 3.57 3k1qE1 ALA 405 HB3 0.00 0.02 0.15 -0.04 1.41 1.55 3k1qE1 LEU 406 H 0.03 0.50 -0.18 -0.55 8.37 8.18 3k1qE1 LEU 406 HA 0.03 -0.03 0.21 -0.75 4.35 3.82 3k1qE1 LEU 406 HB2 0.05 -0.04 -0.01 -0.04 1.64 1.59 3k1qE1 LEU 406 HB3 0.09 0.25 0.08 -0.04 1.64 2.03 3k1qE1 LEU 406 HG 0.10 0.02 -0.34 -0.04 1.64 1.37 3k1qE1 LEU 406 HD13 0.00 -0.01 -0.09 -0.04 0.93 0.79 3k1qE1 LEU 406 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.85 3k1qE1 ALA 407 H 0.04 0.61 0.08 -0.55 8.40 8.58 3k1qE1 ALA 407 HA 0.08 -0.01 0.50 -0.75 4.34 4.16 3k1qE1 ALA 407 HB3 -0.06 0.00 0.13 -0.04 1.41 1.45 3k1qE1 GLN 408 H -0.00 0.57 -0.13 -0.55 8.47 8.37 3k1qE1 GLN 408 HA 0.02 -0.01 0.38 -0.75 4.36 4.00 3k1qE1 GLN 408 HB2 -0.00 0.09 0.02 -0.04 2.15 2.22 3k1qE1 GLN 408 HB3 0.00 -0.05 -0.06 -0.04 2.02 1.87 3k1qE1 GLN 408 HG2 -0.05 -0.02 -0.04 -0.04 2.40 2.25 3k1qE1 GLN 408 HG3 -0.05 0.03 -0.05 -0.04 2.39 2.29 3k1qE1 GLN 408 HE21 -0.05 -0.05 -0.05 -0.04 6.97 6.78 3k1qE1 GLN 408 HE22 -0.06 0.02 -0.06 -0.04 7.69 7.55 3k1qE1 ALA 409 H 0.03 0.62 -0.04 -0.55 8.40 8.46 3k1qE1 ALA 409 HA 0.04 -0.06 0.54 -0.75 4.34 4.11 3k1qE1 ALA 409 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 3k1qE1 MET 410 H 0.05 0.44 -0.19 -0.55 8.47 8.23 3k1qE1 MET 410 HA 0.02 -0.01 -0.03 -0.75 4.52 3.74 3k1qE1 MET 410 HB2 0.07 0.28 0.22 -0.04 2.15 2.68 3k1qE1 MET 410 HB3 0.04 -0.06 0.00 -0.04 2.03 1.97 3k1qE1 MET 410 HG2 0.03 -0.06 -0.04 -0.04 2.63 2.51 3k1qE1 MET 410 HG3 0.05 0.20 0.05 -0.04 2.56 2.82 3k1qE1 MET 410 HE3 0.09 -0.00 -0.05 -0.04 2.10 2.10 3k1qE1 PHE 411 H 0.17 0.27 -0.13 -0.55 8.34 8.11 3k1qE1 PHE 411 HA -0.01 -0.01 0.10 -0.75 4.62 3.95 3k1qE1 PHE 411 HB2 -0.01 0.05 0.12 -0.04 3.15 3.26 3k1qE1 PHE 411 HB3 -0.01 0.08 0.12 -0.04 3.06 3.20 3k1qE1 PHE 411 HD2 -0.01 0.04 -0.04 -0.04 7.28 7.23 3k1qE1 PHE 411 HE2 -0.02 -0.04 -0.04 -0.04 7.38 7.24 3k1qE1 PHE 411 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 3k1qE1 VAL 412 H 0.06 0.30 -0.16 -0.55 8.24 7.89 3k1qE1 VAL 412 HA -0.24 0.08 0.72 -0.75 4.13 3.94 3k1qE1 VAL 412 HB 0.04 -0.03 0.03 -0.04 2.12 2.12 3k1qE1 VAL 412 HG13 0.02 0.03 0.05 -0.04 0.97 1.02 3k1qE1 VAL 412 HG23 -0.04 -0.02 0.00 -0.04 0.95 0.86