============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. TYR 1 0.840 33.242 1.720 84.301 -99.200 -91.000 PHE 3 1.000 24.275 2.746 77.039 -99.200 -91.000 PHE 11 1.000 2.120 -4.579 73.713 -99.200 -91.000 TRP 16 1.040 -4.521 0.568 79.276 -99.200 -91.000 TRP6 16 1.020 -2.499 -0.272 80.182 -99.200 -91.000 TRP 24 1.040 19.571 0.947 84.923 -99.200 -91.000 TRP6 24 1.020 19.805 1.823 87.100 -99.200 -91.000 HIS 31 0.900 20.305 8.500 78.340 -99.200 -91.000 TRP 33 1.040 10.649 8.118 75.705 -99.200 -91.000 TRP6 33 1.020 10.975 6.966 73.674 -99.200 -91.000 PHE 42 1.000 19.221 14.890 77.880 -99.200 -91.000 TRP 46 1.040 27.486 12.936 83.561 -99.200 -91.000 TRP6 46 1.020 27.358 10.633 83.032 -99.200 -91.000 TRP 56 1.040 19.274 13.654 72.593 -99.200 -91.000 TRP6 56 1.020 19.445 11.419 73.351 -99.200 -91.000 HIS 61 0.900 11.762 11.548 63.530 -99.200 -91.000 PHE 63 1.000 16.566 4.610 70.586 -99.200 -91.000 TYR 66 0.840 11.717 0.309 69.328 -99.200 -91.000 PHE 70 1.000 8.225 -3.584 71.094 -99.200 -91.000 TYR 83 0.840 -3.508 -8.686 73.409 -99.200 -91.000 TYR 96 0.840 35.086 -7.263 76.804 -99.200 -91.000 PHE 103 1.000 23.472 -5.914 76.014 -99.200 -91.000 HIS 105 0.900 20.764 -10.983 74.979 -99.200 -91.000 PHE 108 1.000 5.268 -13.694 74.406 -99.200 -91.000 TYR 112 0.840 17.873 -14.752 75.716 -99.200 -91.000 PHE 116 1.000 19.441 -7.556 64.441 -99.200 -91.000 TRP 117 1.040 24.868 -14.155 66.570 -99.200 -91.000 TRP6 117 1.020 26.271 -13.134 68.174 -99.200 -91.000 TRP 121 1.040 14.436 -9.059 64.484 -99.200 -91.000 TRP6 121 1.020 14.830 -7.915 66.508 -99.200 -91.000 TRP 130 1.040 4.574 -19.306 70.551 -99.200 -91.000 TRP6 130 1.020 4.340 -16.969 70.251 -99.200 -91.000 PHE 159 1.000 24.742 7.887 74.126 -99.200 -91.000 TRP 180 1.040 23.381 0.358 111.884 -99.200 -91.000 TRP6 180 1.020 23.235 1.171 109.673 -99.200 -91.000 HIS 189 0.900 16.023 -23.721 122.781 -99.200 -91.000 HIS 191 0.900 23.462 -21.825 118.324 -99.200 -91.000 HIS 197 0.900 22.324 -3.447 110.378 -99.200 -91.000 PHE 201 1.000 28.893 -0.313 99.924 -99.200 -91.000 TYR 202 0.840 29.109 4.806 92.571 -99.200 -91.000 TRP 207 1.040 37.500 -8.396 102.386 -99.200 -91.000 TRP6 207 1.020 38.126 -8.315 104.666 -99.200 -91.000 TRP 210 1.040 30.422 -10.338 111.411 -99.200 -91.000 TRP6 210 1.020 30.099 -8.990 113.321 -99.200 -91.000 HIS 221 0.900 24.551 -14.688 103.905 -99.200 -91.000 PHE 225 1.000 27.603 -5.668 96.958 -99.200 -91.000 TRP 233 1.040 26.022 0.219 95.089 -99.200 -91.000 TRP6 233 1.020 24.216 -1.025 94.203 -99.200 -91.000 TYR 234 0.840 21.822 -1.898 104.319 -99.200 -91.000 HIS 255 0.900 34.206 1.839 99.187 -99.200 -91.000 TYR 266 0.840 37.935 -3.458 117.918 -99.200 -91.000 TRP 267 1.040 28.428 -7.522 119.536 -99.200 -91.000 TRP6 267 1.020 27.549 -8.044 121.667 -99.200 -91.000 HIS 270 0.900 32.025 4.074 118.119 -99.200 -91.000 HIS 271 0.900 27.966 -3.191 120.220 -99.200 -91.000 TRP 280 1.040 13.453 -1.881 118.016 -99.200 -91.000 TRP6 280 1.020 11.829 -2.872 116.616 -99.200 -91.000 HIS 282 0.900 13.394 -4.965 120.662 -99.200 -91.000 HIS 284 0.900 3.698 -5.814 114.786 -99.200 -91.000 HIS 285 0.900 8.830 -10.236 117.642 -99.200 -91.000 HIS 286 0.900 10.363 -9.337 109.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3he6A1 TYR 8 HA 0.07 -0.13 0.26 -0.75 4.56 4.00 3he6A1 TYR 8 HB2 0.08 0.02 0.07 -0.04 3.06 3.19 3he6A1 TYR 8 HB3 0.13 -0.07 -0.10 -0.04 2.98 2.90 3he6A1 TYR 8 HD2 0.07 -0.02 -0.00 -0.04 7.15 7.16 3he6A1 TYR 8 HE2 0.05 0.02 0.01 -0.04 6.85 6.88 3he6A1 THR 9 H 0.17 0.10 0.15 -0.55 8.28 8.15 3he6A1 THR 9 HA 0.26 0.14 1.01 -0.75 4.39 5.05 3he6A1 THR 9 HB 0.11 -0.02 0.13 -0.04 4.32 4.50 3he6A1 THR 9 HG23 0.18 -0.01 -0.24 -0.04 1.22 1.11 3he6A1 PHE 10 H 0.45 0.57 0.36 -0.55 8.34 9.16 3he6A1 PHE 10 HA 0.28 0.28 1.11 -0.75 4.62 5.54 3he6A1 PHE 10 HB2 0.21 -0.02 0.11 -0.04 3.15 3.41 3he6A1 PHE 10 HB3 0.21 0.09 0.33 -0.04 3.06 3.65 3he6A1 PHE 10 HD2 0.20 -0.09 -0.02 -0.04 7.28 7.33 3he6A1 PHE 10 HE2 0.28 -0.02 -0.10 -0.04 7.38 7.49 3he6A1 PHE 10 HZ 0.30 -0.02 -0.11 -0.04 7.32 7.45 3he6A1 ARG 11 H -0.07 0.75 0.36 -0.55 8.46 8.96 3he6A1 ARG 11 HA 0.15 0.20 1.01 -0.75 4.34 4.94 3he6A1 ARG 11 HB2 0.27 0.00 -0.09 -0.04 1.90 2.03 3he6A1 ARG 11 HB3 0.39 -0.00 -0.20 -0.04 1.80 1.94 3he6A1 ARG 11 HG2 0.19 0.12 0.01 -0.04 1.67 1.95 3he6A1 ARG 11 HG3 0.26 -0.11 0.12 -0.04 1.67 1.90 3he6A1 ARG 11 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 3he6A1 ARG 11 HD3 0.10 -0.03 -0.10 -0.04 3.22 3.15 3he6A1 CYS 12 H -0.01 0.95 0.46 -0.55 8.50 9.35 3he6A1 CYS 12 HA -0.04 0.09 1.00 -0.75 4.58 4.87 3he6A1 CYS 12 HB2 0.03 -0.01 0.20 -0.04 2.97 3.14 3he6A1 CYS 12 HB3 -0.03 -0.03 0.02 -0.04 2.97 2.90 3he6A1 LEU 13 H 0.09 0.64 0.36 -0.55 8.37 8.92 3he6A1 LEU 13 HA 0.14 0.26 1.14 -0.75 4.35 5.13 3he6A1 LEU 13 HB2 0.21 -0.03 0.19 -0.04 1.64 1.97 3he6A1 LEU 13 HB3 0.16 0.00 0.01 -0.04 1.64 1.78 3he6A1 LEU 13 HG 0.28 0.04 -0.23 -0.04 1.64 1.69 3he6A1 LEU 13 HD13 0.25 -0.00 -0.07 -0.04 0.93 1.06 3he6A1 LEU 13 HD23 0.17 0.03 -0.18 -0.04 0.89 0.88 3he6A1 GLN 14 H 0.11 0.80 0.45 -0.55 8.47 9.28 3he6A1 GLN 14 HA 0.05 0.15 1.06 -0.75 4.36 4.86 3he6A1 GLN 14 HB2 0.06 -0.02 -0.06 -0.04 2.15 2.08 3he6A1 GLN 14 HB3 0.05 -0.07 0.17 -0.04 2.02 2.13 3he6A1 GLN 14 HG2 -0.03 0.02 -0.32 -0.04 2.40 2.02 3he6A1 GLN 14 HG3 -0.04 0.01 -0.13 -0.04 2.39 2.19 3he6A1 GLN 14 HE21 -1.76 -0.01 -0.15 -0.04 6.97 5.01 3he6A1 GLN 14 HE22 -0.27 0.00 -0.21 -0.04 7.69 7.17 3he6A1 MET 15 H 0.02 0.90 0.48 -0.55 8.47 9.32 3he6A1 MET 15 HA 0.09 0.19 1.08 -0.75 4.52 5.13 3he6A1 MET 15 HB2 0.03 0.05 0.28 -0.04 2.15 2.46 3he6A1 MET 15 HB3 0.05 -0.03 0.04 -0.04 2.03 2.05 3he6A1 MET 15 HG2 0.07 -0.00 -0.02 -0.04 2.63 2.64 3he6A1 MET 15 HG3 0.08 -0.02 -0.29 -0.04 2.56 2.29 3he6A1 MET 15 HE3 0.05 -0.02 -0.04 -0.04 2.10 2.05 3he6A1 SER 16 H 0.13 0.73 0.37 -0.55 8.46 9.15 3he6A1 SER 16 HA -0.04 0.21 1.28 -0.75 4.49 5.18 3he6A1 SER 16 HB2 0.45 -0.05 0.12 -0.04 3.95 4.43 3he6A1 SER 16 HB3 0.21 0.05 -0.01 -0.04 3.93 4.14 3he6A1 SER 17 H -0.16 0.75 0.44 -0.55 8.46 8.95 3he6A1 SER 17 HA 0.12 0.22 1.21 -0.75 4.49 5.28 3he6A1 SER 17 HB2 0.13 -0.06 0.16 -0.04 3.95 4.15 3he6A1 SER 17 HB3 0.17 0.02 0.02 -0.04 3.93 4.10 3he6A1 PHE 18 H 0.32 0.89 0.40 -0.55 8.34 9.40 3he6A1 PHE 18 HA 0.19 0.15 1.10 -0.75 4.62 5.29 3he6A1 PHE 18 HB2 0.25 -0.02 0.22 -0.04 3.15 3.56 3he6A1 PHE 18 HB3 0.39 0.10 0.04 -0.04 3.06 3.54 3he6A1 PHE 18 HD2 0.11 0.08 -0.14 -0.04 7.28 7.28 3he6A1 PHE 18 HE2 0.05 0.01 -0.10 -0.04 7.38 7.30 3he6A1 PHE 18 HZ -0.10 -0.01 -0.10 -0.04 7.32 7.07 3he6A1 ALA 19 H 0.40 0.39 0.22 -0.55 8.40 8.86 3he6A1 ALA 19 HA 0.11 0.06 0.55 -0.75 4.34 4.31 3he6A1 ALA 19 HB3 -0.03 -0.02 0.05 -0.04 1.41 1.37 3he6A1 ASN 20 H -0.01 0.33 0.17 -0.55 8.53 8.47 3he6A1 ASN 20 HA -0.59 0.24 0.44 -0.75 4.76 4.10 3he6A1 ASN 20 HB2 -0.15 -0.19 0.23 -0.04 2.88 2.73 3he6A1 ASN 20 HB3 -0.10 0.21 0.06 -0.04 2.79 2.92 3he6A1 ASN 20 HD21 -0.04 -0.00 -0.04 -0.04 7.03 6.90 3he6A1 ASN 20 HD22 -0.07 0.11 -0.07 -0.04 7.74 7.67 3he6A1 ARG 21 H -0.26 0.15 0.14 -0.55 8.46 7.94 3he6A1 ARG 21 HA -0.22 0.16 0.41 -0.75 4.34 3.93 3he6A1 ARG 21 HB2 -0.03 0.04 0.14 -0.04 1.90 2.01 3he6A1 ARG 21 HB3 -0.04 -0.06 0.10 -0.04 1.80 1.76 3he6A1 ARG 21 HG2 0.01 0.01 -0.09 -0.04 1.67 1.56 3he6A1 ARG 21 HG3 0.06 0.06 0.05 -0.04 1.67 1.80 3he6A1 ARG 21 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 3he6A1 ARG 21 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3he6A1 SER 22 H -0.04 -0.07 -0.16 -0.55 8.46 7.65 3he6A1 SER 22 HA 0.01 0.27 0.74 -0.75 4.49 4.76 3he6A1 SER 22 HB2 0.03 0.02 -0.01 -0.04 3.95 3.95 3he6A1 SER 22 HB3 0.01 0.03 -0.03 -0.04 3.93 3.90 3he6A1 TRP 23 H 0.15 -0.05 -0.06 -0.55 7.97 7.45 3he6A1 TRP 23 HA -0.06 0.22 0.93 -0.75 4.62 4.96 3he6A1 TRP 23 HB2 -0.06 -0.01 0.01 -0.04 3.23 3.13 3he6A1 TRP 23 HB3 -0.07 -0.10 0.11 -0.04 3.23 3.12 3he6A1 TRP 23 HD1 -0.04 0.00 -0.01 -0.04 7.22 7.13 3he6A1 TRP 23 HE1 -0.04 0.00 -0.03 -0.04 10.20 10.09 3he6A1 TRP 23 HE3 -0.08 -0.20 -0.40 -0.04 7.59 6.87 3he6A1 TRP 23 HZ2 -0.05 -0.00 -0.06 -0.04 7.44 7.29 3he6A1 TRP 23 HZ3 -0.08 -0.01 -0.13 -0.04 7.13 6.87 3he6A1 TRP 23 HH2 -0.06 -0.00 -0.07 -0.04 7.19 7.01 3he6A1 SER 24 H -0.67 0.34 0.24 -0.55 8.46 7.82 3he6A1 SER 24 HA -0.32 0.07 0.53 -0.75 4.49 4.02 3he6A1 SER 24 HB2 -0.96 0.17 0.25 -0.04 3.95 3.37 3he6A1 SER 24 HB3 -0.09 0.05 -0.12 -0.04 3.93 3.73 3he6A1 ARG 25 H -0.51 0.56 0.40 -0.55 8.46 8.36 3he6A1 ARG 25 HA -0.46 0.16 0.67 -0.75 4.34 3.96 3he6A1 ARG 25 HB2 -0.31 -0.04 0.15 -0.04 1.90 1.66 3he6A1 ARG 25 HB3 -0.72 0.04 -0.07 -0.04 1.80 1.01 3he6A1 ARG 25 HG2 -0.06 -0.02 0.04 -0.04 1.67 1.58 3he6A1 ARG 25 HG3 -0.12 -0.00 -0.20 -0.04 1.67 1.31 3he6A1 ARG 25 HD2 0.08 0.01 -0.04 -0.04 3.22 3.24 3he6A1 ARG 25 HD3 0.11 0.01 -0.04 -0.04 3.22 3.25 3he6A1 THR 26 H -0.29 0.24 0.23 -0.55 8.28 7.92 3he6A1 THR 26 HA -0.14 0.28 1.07 -0.75 4.39 4.84 3he6A1 THR 26 HB -0.08 -0.01 0.10 -0.04 4.32 4.29 3he6A1 THR 26 HG23 -0.20 -0.00 -0.07 -0.04 1.22 0.91 3he6A1 ASP 27 H -0.09 0.88 0.47 -0.55 8.40 9.11 3he6A1 ASP 27 HA -0.18 0.25 1.03 -0.75 4.63 4.98 3he6A1 ASP 27 HB2 -0.03 0.02 0.13 -0.04 2.71 2.80 3he6A1 ASP 27 HB3 -0.03 0.03 0.08 -0.04 2.70 2.74 3he6A1 SER 28 H -0.02 0.62 0.39 -0.55 8.46 8.91 3he6A1 SER 28 HA 0.05 0.18 0.90 -0.75 4.49 4.86 3he6A1 SER 28 HB2 0.06 0.29 0.13 -0.04 3.95 4.39 3he6A1 SER 28 HB3 0.01 -0.09 -0.11 -0.04 3.93 3.70 3he6A1 VAL 29 H 0.07 0.65 0.43 -0.55 8.24 8.84 3he6A1 VAL 29 HA -0.02 0.11 0.79 -0.75 4.13 4.26 3he6A1 VAL 29 HB -0.23 0.07 0.13 -0.04 2.12 2.05 3he6A1 VAL 29 HG13 0.01 -0.02 -0.13 -0.04 0.97 0.79 3he6A1 VAL 29 HG23 0.24 0.00 -0.04 -0.04 0.95 1.11 3he6A1 VAL 30 H -0.16 0.56 0.33 -0.55 8.24 8.41 3he6A1 VAL 30 HA -0.04 0.32 1.29 -0.75 4.13 4.95 3he6A1 VAL 30 HB 0.23 -0.19 0.17 -0.04 2.12 2.29 3he6A1 VAL 30 HG13 -0.08 0.02 -0.20 -0.04 0.97 0.68 3he6A1 VAL 30 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.67 3he6A1 TRP 31 H 0.11 0.77 0.38 -0.55 7.97 8.69 3he6A1 TRP 31 HA 0.06 0.25 1.06 -0.75 4.62 5.23 3he6A1 TRP 31 HB2 0.03 -0.04 0.18 -0.04 3.23 3.35 3he6A1 TRP 31 HB3 0.09 0.21 -0.15 -0.04 3.23 3.34 3he6A1 TRP 31 HD1 0.03 0.03 -0.11 -0.04 7.22 7.13 3he6A1 TRP 31 HE1 0.04 -0.03 -0.12 -0.04 10.20 10.05 3he6A1 TRP 31 HE3 0.10 -0.01 -0.82 -0.04 7.59 6.82 3he6A1 TRP 31 HZ2 0.03 -0.03 -0.07 -0.04 7.44 7.33 3he6A1 TRP 31 HZ3 0.03 0.25 -0.13 -0.04 7.13 7.23 3he6A1 TRP 31 HH2 -0.01 0.00 -0.04 -0.04 7.19 7.10 3he6A1 LEU 32 H 0.28 0.46 0.20 -0.55 8.37 8.77 3he6A1 LEU 32 HA 0.41 0.15 0.97 -0.75 4.35 5.12 3he6A1 LEU 32 HB2 0.60 -0.04 0.04 -0.04 1.64 2.20 3he6A1 LEU 32 HB3 0.40 -0.01 0.11 -0.04 1.64 2.11 3he6A1 LEU 32 HG 0.30 0.01 -0.32 -0.04 1.64 1.59 3he6A1 LEU 32 HD13 0.30 -0.00 -0.15 -0.04 0.93 1.05 3he6A1 LEU 32 HD23 0.24 -0.01 -0.13 -0.04 0.89 0.95 3he6A1 GLY 33 H 0.35 0.51 0.09 -0.55 8.43 8.83 3he6A1 GLY 33 HA2 0.26 -0.02 0.39 -0.51 4.01 4.13 3he6A1 GLY 33 HA3 0.39 0.04 0.69 -0.51 4.01 4.61 3he6A1 ASP 34 H 0.38 0.17 0.16 -0.55 8.40 8.56 3he6A1 ASP 34 HA 0.27 0.18 0.74 -0.75 4.63 5.07 3he6A1 ASP 34 HB2 0.54 0.01 0.14 -0.04 2.71 3.36 3he6A1 ASP 34 HB3 0.33 -0.03 0.00 -0.04 2.70 2.97 3he6A1 LEU 35 H 0.46 0.44 -0.23 -0.55 8.37 8.50 3he6A1 LEU 35 HA 0.29 0.16 0.91 -0.75 4.35 4.95 3he6A1 LEU 35 HB2 0.32 0.09 0.12 -0.04 1.64 2.13 3he6A1 LEU 35 HB3 0.16 0.01 -0.03 -0.04 1.64 1.74 3he6A1 LEU 35 HG 0.41 -0.12 -0.04 -0.04 1.64 1.85 3he6A1 LEU 35 HD13 0.32 0.03 -0.07 -0.04 0.93 1.16 3he6A1 LEU 35 HD23 0.02 0.04 -0.02 -0.04 0.89 0.89 3he6A1 GLN 36 H -0.15 0.19 0.13 -0.55 8.47 8.10 3he6A1 GLN 36 HA -0.80 0.19 0.75 -0.75 4.36 3.74 3he6A1 GLN 36 HB2 -1.30 0.02 0.06 -0.04 2.15 0.89 3he6A1 GLN 36 HB3 -0.45 0.01 0.14 -0.04 2.02 1.67 3he6A1 GLN 36 HG2 -0.45 -0.04 -0.20 -0.04 2.40 1.67 3he6A1 GLN 36 HG3 -1.00 0.01 0.05 -0.04 2.39 1.41 3he6A1 GLN 36 HE21 -0.15 -0.04 -0.02 -0.04 6.97 6.72 3he6A1 GLN 36 HE22 -0.25 0.09 0.02 -0.04 7.69 7.51 3he6A1 THR 37 H -0.24 0.71 0.45 -0.55 8.28 8.66 3he6A1 THR 37 HA -0.44 0.14 0.88 -0.75 4.39 4.22 3he6A1 THR 37 HB -0.42 -0.04 0.03 -0.04 4.32 3.85 3he6A1 THR 37 HG23 -0.11 0.01 -0.11 -0.04 1.22 0.97 3he6A1 HIS 38 H -0.07 0.24 0.35 -0.55 8.41 8.39 3he6A1 HIS 38 HA -0.10 0.28 1.03 -0.75 4.63 5.09 3he6A1 HIS 38 HB2 -0.02 -0.09 -0.02 -0.04 3.26 3.08 3he6A1 HIS 38 HB3 -0.04 0.09 0.04 -0.04 3.20 3.24 3he6A1 HIS 38 HD2 -0.05 -0.01 -0.20 -0.04 6.97 6.66 3he6A1 HIS 38 HE1 0.47 0.03 -0.07 -0.04 7.75 8.14 3he6A1 ARG 39 H 0.01 0.72 0.32 -0.55 8.46 8.95 3he6A1 ARG 39 HA 0.02 0.14 0.69 -0.75 4.34 4.43 3he6A1 ARG 39 HB2 -0.00 0.01 0.12 -0.04 1.90 1.98 3he6A1 ARG 39 HB3 -0.07 0.05 -0.01 -0.04 1.80 1.72 3he6A1 ARG 39 HG2 -0.05 0.05 -0.11 -0.04 1.67 1.53 3he6A1 ARG 39 HG3 0.01 -0.08 0.02 -0.04 1.67 1.58 3he6A1 ARG 39 HD2 -0.00 -0.01 -0.05 -0.04 3.22 3.12 3he6A1 ARG 39 HD3 0.02 -0.05 -0.08 -0.04 3.22 3.06 3he6A1 TRP 40 H 0.16 0.78 0.27 -0.55 7.97 8.62 3he6A1 TRP 40 HA -0.05 0.11 0.82 -0.75 4.62 4.75 3he6A1 TRP 40 HB2 -0.07 -0.06 -0.18 -0.04 3.23 2.88 3he6A1 TRP 40 HB3 -0.07 -0.05 0.08 -0.04 3.23 3.15 3he6A1 TRP 40 HD1 -0.05 0.01 -0.07 -0.04 7.22 7.07 3he6A1 TRP 40 HE1 -0.04 0.13 -0.72 -0.04 10.20 9.53 3he6A1 TRP 40 HE3 -0.14 -0.05 -0.13 -0.04 7.59 7.23 3he6A1 TRP 40 HZ2 -0.01 0.14 -0.03 -0.04 7.44 7.49 3he6A1 TRP 40 HZ3 0.07 -0.03 -0.15 -0.04 7.13 6.99 3he6A1 TRP 40 HH2 0.08 0.04 -0.44 -0.04 7.19 6.83 3he6A1 SER 41 H 0.17 0.16 0.12 -0.55 8.46 8.37 3he6A1 SER 41 HA -0.09 0.10 0.79 -0.75 4.49 4.53 3he6A1 SER 41 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 3he6A1 SER 41 HB3 0.02 0.01 0.10 -0.04 3.93 4.02 3he6A1 ASN 42 H -0.17 0.11 0.24 -0.55 8.53 8.16 3he6A1 ASN 42 HA -0.33 0.20 0.57 -0.75 4.76 4.44 3he6A1 ASN 42 HB2 -0.23 0.06 0.21 -0.04 2.88 2.87 3he6A1 ASN 42 HB3 -0.18 -0.07 0.13 -0.04 2.79 2.63 3he6A1 ASN 42 HD21 -0.28 0.07 0.07 -0.04 7.03 6.84 3he6A1 ASN 42 HD22 -0.22 -0.04 -0.06 -0.04 7.74 7.38 3he6A1 ASP 43 H -0.08 -0.00 -0.14 -0.55 8.40 7.62 3he6A1 ASP 43 HA -0.06 0.07 0.35 -0.75 4.63 4.24 3he6A1 ASP 43 HB2 -0.01 -0.02 -0.02 -0.04 2.71 2.61 3he6A1 ASP 43 HB3 -0.01 0.02 0.07 -0.04 2.70 2.73 3he6A1 SER 44 H -0.03 0.42 -0.74 -0.55 8.46 7.56 3he6A1 SER 44 HA 0.06 0.08 0.70 -0.75 4.49 4.57 3he6A1 SER 44 HB2 0.08 -0.07 -0.02 -0.04 3.95 3.90 3he6A1 SER 44 HB3 0.16 0.04 0.11 -0.04 3.93 4.20 3he6A1 ALA 45 H 0.10 0.06 0.18 -0.55 8.40 8.20 3he6A1 ALA 45 HA 0.18 0.17 0.61 -0.75 4.34 4.55 3he6A1 ALA 45 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 3he6A1 THR 46 H 0.13 0.02 0.00 -0.55 8.28 7.88 3he6A1 THR 46 HA -0.19 0.20 0.72 -0.75 4.39 4.37 3he6A1 THR 46 HB -0.13 0.08 0.02 -0.04 4.32 4.25 3he6A1 THR 46 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.04 3he6A1 ILE 47 H -0.60 0.10 0.11 -0.55 8.25 7.31 3he6A1 ILE 47 HA -0.47 0.13 0.73 -0.75 4.18 3.82 3he6A1 ILE 47 HB -0.31 -0.05 0.09 -0.04 1.89 1.58 3he6A1 ILE 47 HG12 -0.73 0.02 -0.09 -0.04 1.49 0.65 3he6A1 ILE 47 HG13 -2.13 -0.01 -0.06 -0.04 1.21 -1.03 3he6A1 ILE 47 HG23 0.01 -0.00 -0.24 -0.04 0.93 0.65 3he6A1 ILE 47 HD13 -0.83 -0.01 -0.04 -0.04 0.88 -0.04 3he6A1 SER 48 H -0.06 0.65 0.40 -0.55 8.46 8.90 3he6A1 SER 48 HA -0.26 0.08 0.80 -0.75 4.49 4.36 3he6A1 SER 48 HB2 -0.03 0.04 0.18 -0.04 3.95 4.10 3he6A1 SER 48 HB3 -0.06 0.12 -0.00 -0.04 3.93 3.95 3he6A1 PHE 49 H -0.36 0.12 0.17 -0.55 8.34 7.71 3he6A1 PHE 49 HA -0.29 0.18 0.86 -0.75 4.62 4.62 3he6A1 PHE 49 HB2 -0.20 0.00 0.04 -0.04 3.15 2.95 3he6A1 PHE 49 HB3 -0.36 0.05 0.19 -0.04 3.06 2.89 3he6A1 PHE 49 HD2 -0.25 0.01 -0.04 -0.04 7.28 6.96 3he6A1 PHE 49 HE2 -0.64 -0.00 -0.08 -0.04 7.38 6.61 3he6A1 PHE 49 HZ -0.32 -0.03 -0.06 -0.04 7.32 6.87 3he6A1 THR 50 H -0.28 0.71 0.25 -0.55 8.28 8.42 3he6A1 THR 50 HA -0.13 0.18 0.84 -0.75 4.39 4.52 3he6A1 THR 50 HB -0.19 0.00 0.07 -0.04 4.32 4.16 3he6A1 THR 50 HG23 -0.14 -0.02 -0.30 -0.04 1.22 0.72 3he6A1 LYS 51 H -0.42 0.10 0.24 -0.55 8.42 7.79 3he6A1 LYS 51 HA -0.40 0.29 0.70 -0.75 4.32 4.16 3he6A1 LYS 51 HB2 -1.12 0.02 0.13 -0.04 1.87 0.86 3he6A1 LYS 51 HB3 -1.89 -0.28 0.02 -0.04 1.79 -0.40 3he6A1 LYS 51 HG2 -0.93 -0.03 0.02 -0.04 1.46 0.48 3he6A1 LYS 51 HG3 -0.40 0.05 0.16 -0.04 1.46 1.23 3he6A1 LYS 51 HD2 -0.39 0.07 -0.30 -0.04 1.69 1.03 3he6A1 LYS 51 HD3 -0.41 -0.03 -0.12 -0.04 1.68 1.08 3he6A1 LYS 51 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3he6A1 LYS 51 HE3 -0.12 -0.01 0.07 -0.04 2.99 2.89 3he6A1 PRO 52 HA -0.24 0.10 0.50 -0.51 4.44 4.29 3he6A1 PRO 52 HB2 0.02 0.05 0.00 -0.04 2.28 2.31 3he6A1 PRO 52 HB3 -0.07 0.04 0.12 -0.04 2.02 2.06 3he6A1 PRO 52 HG2 -0.01 0.07 0.08 -0.04 2.03 2.12 3he6A1 PRO 52 HG3 -0.09 0.06 0.05 -0.04 2.03 2.01 3he6A1 PRO 52 HD2 -0.21 0.10 0.20 -0.04 3.68 3.73 3he6A1 PRO 52 HD3 -0.20 0.23 0.17 -0.04 3.65 3.80 3he6A1 TRP 53 H -0.84 0.07 -0.41 -0.55 7.97 6.25 3he6A1 TRP 53 HA -0.20 0.24 0.82 -0.75 4.62 4.73 3he6A1 TRP 53 HB2 -0.13 -0.02 0.03 -0.04 3.23 3.07 3he6A1 TRP 53 HB3 -0.12 0.09 -0.04 -0.04 3.23 3.12 3he6A1 TRP 53 HD1 -0.08 0.01 0.00 -0.04 7.22 7.10 3he6A1 TRP 53 HE1 -0.06 0.02 0.04 -0.04 10.20 10.16 3he6A1 TRP 53 HE3 -0.12 -0.07 -0.23 -0.04 7.59 7.13 3he6A1 TRP 53 HZ2 -0.03 0.06 -0.06 -0.04 7.44 7.37 3he6A1 TRP 53 HZ3 -0.05 -0.02 -0.08 -0.04 7.13 6.93 3he6A1 TRP 53 HH2 0.00 0.06 -0.09 -0.04 7.19 7.12 3he6A1 SER 54 H -0.55 0.39 -0.24 -0.55 8.46 7.52 3he6A1 SER 54 HA -0.33 0.06 0.30 -0.75 4.49 3.77 3he6A1 SER 54 HB2 -0.21 0.03 0.13 -0.04 3.95 3.85 3he6A1 SER 54 HB3 -0.65 0.02 0.08 -0.04 3.93 3.34 3he6A1 GLN 55 H -0.36 0.11 -0.49 -0.55 8.47 7.18 3he6A1 GLN 55 HA -0.21 0.08 0.51 -0.75 4.36 3.99 3he6A1 GLN 55 HB2 -0.64 -0.03 -0.03 -0.04 2.15 1.41 3he6A1 GLN 55 HB3 -0.25 0.10 -0.11 -0.04 2.02 1.71 3he6A1 GLN 55 HG2 -0.03 0.04 -0.11 -0.04 2.40 2.25 3he6A1 GLN 55 HG3 -0.38 -0.06 -0.04 -0.04 2.39 1.86 3he6A1 GLN 55 HE21 0.04 -0.20 -0.24 -0.04 6.97 6.53 3he6A1 GLN 55 HE22 0.05 0.54 -0.38 -0.04 7.69 7.86 3he6A1 GLY 56 H 0.01 0.54 -0.22 -0.55 8.43 8.21 3he6A1 GLY 56 HA2 -0.02 0.09 0.10 -0.51 4.01 3.67 3he6A1 GLY 56 HA3 -0.15 -0.02 0.29 -0.51 4.01 3.62 3he6A1 LYS 57 H -0.00 0.10 0.25 -0.55 8.42 8.22 3he6A1 LYS 57 HA -0.01 0.21 0.79 -0.75 4.32 4.56 3he6A1 LYS 57 HB2 -0.02 -0.02 0.11 -0.04 1.87 1.90 3he6A1 LYS 57 HB3 -0.00 -0.04 0.16 -0.04 1.79 1.88 3he6A1 LYS 57 HG2 -0.05 0.10 -0.21 -0.04 1.46 1.26 3he6A1 LYS 57 HG3 -0.04 0.00 0.02 -0.04 1.46 1.40 3he6A1 LYS 57 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.62 3he6A1 LYS 57 HD3 -0.02 0.01 0.12 -0.04 1.68 1.75 3he6A1 LYS 57 HE2 -0.05 0.08 0.01 -0.04 2.99 2.99 3he6A1 LYS 57 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 3he6A1 LEU 58 H 0.12 0.28 0.15 -0.55 8.37 8.36 3he6A1 LEU 58 HA 0.11 0.04 0.61 -0.75 4.35 4.36 3he6A1 LEU 58 HB2 0.25 0.13 0.06 -0.04 1.64 2.04 3he6A1 LEU 58 HB3 0.23 -0.15 0.05 -0.04 1.64 1.73 3he6A1 LEU 58 HG 0.44 0.08 0.13 -0.04 1.64 2.25 3he6A1 LEU 58 HD13 0.35 -0.01 -0.06 -0.04 0.93 1.17 3he6A1 LEU 58 HD23 0.19 -0.00 -0.04 -0.04 0.89 0.99 3he6A1 SER 59 H 0.10 0.04 0.20 -0.55 8.46 8.26 3he6A1 SER 59 HA 0.06 0.31 0.76 -0.75 4.49 4.86 3he6A1 SER 59 HB2 0.05 -0.03 0.14 -0.04 3.95 4.08 3he6A1 SER 59 HB3 0.04 0.18 0.08 -0.04 3.93 4.19 3he6A1 ASN 60 H 0.07 0.24 0.14 -0.55 8.53 8.44 3he6A1 ASN 60 HA 0.18 0.10 0.27 -0.75 4.76 4.55 3he6A1 ASN 60 HB2 0.06 -0.01 0.07 -0.04 2.88 2.96 3he6A1 ASN 60 HB3 0.09 0.05 0.07 -0.04 2.79 2.96 3he6A1 ASN 60 HD21 0.02 0.06 0.04 -0.04 7.03 7.11 3he6A1 ASN 60 HD22 0.03 -0.01 0.05 -0.04 7.74 7.77 3he6A1 GLN 61 H 0.08 0.01 -0.43 -0.55 8.47 7.58 3he6A1 GLN 61 HA 0.06 0.15 0.63 -0.75 4.36 4.44 3he6A1 GLN 61 HB2 0.05 -0.05 0.09 -0.04 2.15 2.20 3he6A1 GLN 61 HB3 0.03 0.05 0.01 -0.04 2.02 2.08 3he6A1 GLN 61 HG2 0.03 0.06 0.01 -0.04 2.40 2.46 3he6A1 GLN 61 HG3 0.04 0.04 -0.02 -0.04 2.39 2.40 3he6A1 GLN 61 HE21 0.03 0.03 0.00 -0.04 6.97 6.99 3he6A1 GLN 61 HE22 0.03 0.05 -0.03 -0.04 7.69 7.70 3he6A1 GLN 62 H 0.10 0.04 0.01 -0.55 8.47 8.06 3he6A1 GLN 62 HA 0.06 0.05 0.30 -0.75 4.36 4.01 3he6A1 GLN 62 HB2 0.15 -0.02 0.22 -0.04 2.15 2.46 3he6A1 GLN 62 HB3 0.12 0.08 0.04 -0.04 2.02 2.21 3he6A1 GLN 62 HG2 0.05 0.05 0.08 -0.04 2.40 2.55 3he6A1 GLN 62 HG3 0.07 -0.08 0.15 -0.04 2.39 2.49 3he6A1 GLN 62 HE21 0.06 0.09 0.01 -0.04 6.97 7.09 3he6A1 GLN 62 HE22 0.06 -0.00 0.02 -0.04 7.69 7.73 3he6A1 TRP 63 H 0.32 0.53 -0.22 -0.55 7.97 8.04 3he6A1 TRP 63 HA 0.01 0.06 0.42 -0.75 4.62 4.36 3he6A1 TRP 63 HB2 0.11 0.05 -0.05 -0.04 3.23 3.29 3he6A1 TRP 63 HB3 0.08 0.04 -0.07 -0.04 3.23 3.24 3he6A1 TRP 63 HD1 0.12 0.02 -0.12 -0.04 7.22 7.20 3he6A1 TRP 63 HE1 -0.08 0.05 -0.07 -0.04 10.20 10.06 3he6A1 TRP 63 HE3 -0.03 -0.01 -0.02 -0.04 7.59 7.49 3he6A1 TRP 63 HZ2 -0.32 0.04 -0.12 -0.04 7.44 6.99 3he6A1 TRP 63 HZ3 -0.39 0.03 -0.08 -0.04 7.13 6.65 3he6A1 TRP 63 HH2 -0.34 0.00 -0.12 -0.04 7.19 6.69 3he6A1 GLU 64 H 0.13 0.33 -0.24 -0.55 8.60 8.28 3he6A1 GLU 64 HA -0.23 0.01 0.42 -0.75 4.29 3.74 3he6A1 GLU 64 HB2 0.02 0.18 0.26 -0.04 2.09 2.51 3he6A1 GLU 64 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 3he6A1 GLU 64 HG2 0.13 0.01 0.14 -0.04 2.34 2.58 3he6A1 GLU 64 HG3 0.06 0.01 0.12 -0.04 2.34 2.48 3he6A1 LYS 65 H -0.03 0.47 -0.21 -0.55 8.42 8.09 3he6A1 LYS 65 HA -0.02 0.02 0.48 -0.75 4.32 4.04 3he6A1 LYS 65 HB2 -0.01 -0.01 0.07 -0.04 1.87 1.88 3he6A1 LYS 65 HB3 -0.03 0.17 0.12 -0.04 1.79 2.02 3he6A1 LYS 65 HG2 -0.06 0.01 -0.18 -0.04 1.46 1.18 3he6A1 LYS 65 HG3 -0.02 -0.04 0.03 -0.04 1.46 1.39 3he6A1 LYS 65 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 3he6A1 LYS 65 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 3he6A1 LYS 65 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.87 3he6A1 LYS 65 HE3 -0.03 -0.01 -0.02 -0.04 2.99 2.89 3he6A1 LEU 66 H -0.15 0.44 -0.11 -0.55 8.37 8.00 3he6A1 LEU 66 HA -0.23 0.01 0.43 -0.75 4.35 3.81 3he6A1 LEU 66 HB2 -0.09 0.07 0.14 -0.04 1.64 1.72 3he6A1 LEU 66 HB3 -0.32 0.09 0.10 -0.04 1.64 1.47 3he6A1 LEU 66 HG -0.11 -0.03 -0.03 -0.04 1.64 1.43 3he6A1 LEU 66 HD13 -0.17 -0.01 0.01 -0.04 0.93 0.71 3he6A1 LEU 66 HD23 -0.06 0.00 -0.05 -0.04 0.89 0.75 3he6A1 GLN 67 H -0.54 0.57 -0.21 -0.55 8.47 7.74 3he6A1 GLN 67 HA -0.57 0.03 0.47 -0.75 4.36 3.53 3he6A1 GLN 67 HB2 -1.22 0.05 0.07 -0.04 2.15 1.01 3he6A1 GLN 67 HB3 -0.45 0.12 0.20 -0.04 2.02 1.84 3he6A1 GLN 67 HG2 -0.33 0.02 -0.18 -0.04 2.40 1.87 3he6A1 GLN 67 HG3 -0.65 -0.07 0.06 -0.04 2.39 1.69 3he6A1 GLN 67 HE21 -0.07 -0.00 -0.00 -0.04 6.97 6.85 3he6A1 GLN 67 HE22 -0.23 0.04 0.03 -0.04 7.69 7.49 3he6A1 HIS 68 H -0.11 0.64 0.01 -0.55 8.41 8.41 3he6A1 HIS 68 HA -0.09 0.01 0.42 -0.75 4.63 4.22 3he6A1 HIS 68 HB2 -0.10 0.05 0.15 -0.04 3.26 3.33 3he6A1 HIS 68 HB3 -0.10 0.09 0.17 -0.04 3.20 3.32 3he6A1 HIS 68 HD2 -0.01 -0.03 0.06 -0.04 6.97 6.95 3he6A1 HIS 68 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 3he6A1 MET 69 H -0.16 0.53 -0.23 -0.55 8.47 8.06 3he6A1 MET 69 HA -0.26 -0.03 0.42 -0.75 4.52 3.90 3he6A1 MET 69 HB2 -0.23 0.20 0.17 -0.04 2.15 2.24 3he6A1 MET 69 HB3 -0.42 0.20 0.10 -0.04 2.03 1.86 3he6A1 MET 69 HG2 -0.23 -0.06 0.05 -0.04 2.63 2.35 3he6A1 MET 69 HG3 -0.25 -0.02 0.00 -0.04 2.56 2.26 3he6A1 MET 69 HE3 -0.97 0.02 -0.04 -0.04 2.10 1.07 3he6A1 PHE 70 H -0.13 0.43 -0.25 -0.55 8.34 7.84 3he6A1 PHE 70 HA 0.14 -0.02 0.50 -0.75 4.62 4.49 3he6A1 PHE 70 HB2 -0.34 0.15 0.21 -0.04 3.15 3.13 3he6A1 PHE 70 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.96 3he6A1 PHE 70 HD2 -0.11 0.03 -0.01 -0.04 7.28 7.14 3he6A1 PHE 70 HE2 -0.19 -0.02 -0.07 -0.04 7.38 7.06 3he6A1 PHE 70 HZ -0.10 -0.00 -0.07 -0.04 7.32 7.10 3he6A1 GLN 71 H 0.08 0.63 0.01 -0.55 8.47 8.65 3he6A1 GLN 71 HA 0.59 0.04 0.39 -0.75 4.36 4.62 3he6A1 GLN 71 HB2 0.17 0.05 0.22 -0.04 2.15 2.55 3he6A1 GLN 71 HB3 0.20 -0.04 0.01 -0.04 2.02 2.16 3he6A1 GLN 71 HG2 0.22 0.18 0.10 -0.04 2.40 2.86 3he6A1 GLN 71 HG3 -0.09 0.04 0.04 -0.04 2.39 2.34 3he6A1 GLN 71 HE21 -0.07 -0.07 -0.07 -0.04 6.97 6.72 3he6A1 GLN 71 HE22 -0.13 0.02 -0.03 -0.04 7.69 7.52 3he6A1 VAL 72 H 0.02 0.61 -0.12 -0.55 8.24 8.19 3he6A1 VAL 72 HA 0.06 0.03 0.56 -0.75 4.13 4.03 3he6A1 VAL 72 HB -0.09 0.13 0.14 -0.04 2.12 2.25 3he6A1 VAL 72 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 3he6A1 VAL 72 HG23 -0.16 0.01 0.02 -0.04 0.95 0.78 3he6A1 TYR 73 H 0.19 0.49 -0.09 -0.55 8.29 8.33 3he6A1 TYR 73 HA 0.08 -0.06 0.38 -0.75 4.56 4.21 3he6A1 TYR 73 HB2 0.03 -0.01 0.11 -0.04 3.06 3.15 3he6A1 TYR 73 HB3 0.18 0.20 0.25 -0.04 2.98 3.56 3he6A1 TYR 73 HD2 0.26 0.02 -0.03 -0.04 7.15 7.36 3he6A1 TYR 73 HE2 0.10 -0.01 -0.11 -0.04 6.85 6.80 3he6A1 ARG 74 H 0.19 0.66 -0.15 -0.55 8.46 8.60 3he6A1 ARG 74 HA -0.49 -0.04 0.24 -0.75 4.34 3.30 3he6A1 ARG 74 HB2 -0.16 0.00 0.03 -0.04 1.90 1.73 3he6A1 ARG 74 HB3 -0.04 0.14 0.07 -0.04 1.80 1.92 3he6A1 ARG 74 HG2 -0.27 -0.00 -0.19 -0.04 1.67 1.17 3he6A1 ARG 74 HG3 -0.37 -0.09 -0.03 -0.04 1.67 1.14 3he6A1 ARG 74 HD2 -0.77 0.02 -0.06 -0.04 3.22 2.36 3he6A1 ARG 74 HD3 -1.72 -0.03 -0.10 -0.04 3.22 1.32 3he6A1 VAL 75 H 0.01 0.39 -0.20 -0.55 8.24 7.89 3he6A1 VAL 75 HA -0.03 0.04 0.55 -0.75 4.13 3.92 3he6A1 VAL 75 HB 0.03 0.11 0.20 -0.04 2.12 2.42 3he6A1 VAL 75 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 3he6A1 VAL 75 HG23 0.02 0.04 0.09 -0.04 0.95 1.06 3he6A1 SER 76 H 0.01 0.68 -0.06 -0.55 8.46 8.54 3he6A1 SER 76 HA 0.02 -0.03 0.33 -0.75 4.49 4.06 3he6A1 SER 76 HB2 0.11 0.07 0.14 -0.04 3.95 4.23 3he6A1 SER 76 HB3 0.08 -0.09 0.00 -0.04 3.93 3.88 3he6A1 PHE 77 H -0.03 1.00 0.05 -0.55 8.34 8.81 3he6A1 PHE 77 HA -0.02 -0.03 0.36 -0.75 4.62 4.17 3he6A1 PHE 77 HB2 -0.55 -0.02 0.00 -0.04 3.15 2.54 3he6A1 PHE 77 HB3 -0.44 0.11 0.02 -0.04 3.06 2.71 3he6A1 PHE 77 HD2 0.07 0.03 -0.14 -0.04 7.28 7.20 3he6A1 PHE 77 HE2 0.16 -0.01 -0.12 -0.04 7.38 7.37 3he6A1 PHE 77 HZ 0.18 -0.02 -0.12 -0.04 7.32 7.31 3he6A1 THR 78 H 0.05 0.40 -0.47 -0.55 8.28 7.71 3he6A1 THR 78 HA 0.19 -0.00 0.34 -0.75 4.39 4.17 3he6A1 THR 78 HB 0.01 0.28 0.22 -0.04 4.32 4.79 3he6A1 THR 78 HG23 0.05 -0.02 -0.14 -0.04 1.22 1.07 3he6A1 ARG 79 H -0.00 0.46 -0.00 -0.55 8.46 8.36 3he6A1 ARG 79 HA 0.01 0.05 0.40 -0.75 4.34 4.04 3he6A1 ARG 79 HB2 0.00 0.09 0.13 -0.04 1.90 2.08 3he6A1 ARG 79 HB3 -0.01 0.03 0.03 -0.04 1.80 1.82 3he6A1 ARG 79 HG2 -0.00 -0.04 0.04 -0.04 1.67 1.62 3he6A1 ARG 79 HG3 0.00 0.01 0.04 -0.04 1.67 1.68 3he6A1 ARG 79 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 3he6A1 ARG 79 HD3 0.00 0.01 -0.01 -0.04 3.22 3.19 3he6A1 ASP 80 H -0.07 0.54 -0.24 -0.55 8.40 8.09 3he6A1 ASP 80 HA -0.06 -0.00 0.36 -0.75 4.63 4.17 3he6A1 ASP 80 HB2 -0.15 0.16 0.13 -0.04 2.71 2.81 3he6A1 ASP 80 HB3 -0.13 -0.05 -0.06 -0.04 2.70 2.42 3he6A1 ILE 81 H -0.30 0.50 -0.21 -0.55 8.25 7.70 3he6A1 ILE 81 HA -0.27 -0.01 0.33 -0.75 4.18 3.47 3he6A1 ILE 81 HB -0.64 0.18 0.13 -0.04 1.89 1.52 3he6A1 ILE 81 HG12 -0.33 -0.05 -0.03 -0.04 1.49 1.04 3he6A1 ILE 81 HG13 -0.63 0.01 -0.01 -0.04 1.21 0.54 3he6A1 ILE 81 HG23 -0.90 -0.01 -0.17 -0.04 0.93 -0.19 3he6A1 ILE 81 HD13 -0.62 -0.01 -0.07 -0.04 0.88 0.14 3he6A1 GLN 82 H -0.15 0.42 -0.17 -0.55 8.47 8.02 3he6A1 GLN 82 HA 0.01 0.04 0.39 -0.75 4.36 4.05 3he6A1 GLN 82 HB2 0.01 0.08 0.15 -0.04 2.15 2.35 3he6A1 GLN 82 HB3 0.07 -0.02 0.05 -0.04 2.02 2.07 3he6A1 GLN 82 HG2 0.19 -0.01 0.01 -0.04 2.40 2.55 3he6A1 GLN 82 HG3 0.11 0.19 0.09 -0.04 2.39 2.74 3he6A1 GLN 82 HE21 0.06 -0.05 -0.07 -0.04 6.97 6.87 3he6A1 GLN 82 HE22 0.20 -0.00 -0.13 -0.04 7.69 7.72 3he6A1 GLU 83 H -0.06 0.51 -0.27 -0.55 8.60 8.23 3he6A1 GLU 83 HA -0.02 0.02 0.55 -0.75 4.29 4.08 3he6A1 GLU 83 HB2 -0.04 0.11 0.17 -0.04 2.09 2.29 3he6A1 GLU 83 HB3 -0.02 -0.07 0.00 -0.04 1.99 1.85 3he6A1 GLU 83 HG2 -0.01 0.15 0.05 -0.04 2.34 2.48 3he6A1 GLU 83 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.19 3he6A1 LEU 84 H -0.09 0.85 0.09 -0.55 8.37 8.67 3he6A1 LEU 84 HA -0.04 -0.04 0.45 -0.75 4.35 3.97 3he6A1 LEU 84 HB2 -0.13 0.08 0.16 -0.04 1.64 1.71 3he6A1 LEU 84 HB3 -0.05 -0.05 -0.01 -0.04 1.64 1.49 3he6A1 LEU 84 HG -0.09 0.08 0.04 -0.04 1.64 1.62 3he6A1 LEU 84 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 3he6A1 LEU 84 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.82 3he6A1 VAL 85 H -0.11 0.57 -0.32 -0.55 8.24 7.83 3he6A1 VAL 85 HA -0.13 0.06 0.41 -0.75 4.13 3.72 3he6A1 VAL 85 HB -0.13 0.14 0.09 -0.04 2.12 2.17 3he6A1 VAL 85 HG13 -0.51 -0.00 -0.12 -0.04 0.97 0.29 3he6A1 VAL 85 HG23 -0.30 0.05 -0.03 -0.04 0.95 0.64 3he6A1 LYS 86 H -0.03 0.35 -0.20 -0.55 8.42 7.98 3he6A1 LYS 86 HA -0.02 0.01 0.38 -0.75 4.32 3.94 3he6A1 LYS 86 HB2 -0.01 0.12 0.12 -0.04 1.87 2.06 3he6A1 LYS 86 HB3 -0.00 -0.09 0.03 -0.04 1.79 1.69 3he6A1 LYS 86 HG2 0.03 -0.07 0.03 -0.04 1.46 1.41 3he6A1 LYS 86 HG3 0.03 0.30 0.13 -0.04 1.46 1.87 3he6A1 LYS 86 HD2 0.01 -0.02 0.02 -0.04 1.69 1.65 3he6A1 LYS 86 HD3 0.01 -0.07 0.00 -0.04 1.68 1.59 3he6A1 LYS 86 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 3he6A1 LYS 86 HE3 0.03 0.03 -0.14 -0.04 2.99 2.87 3he6A1 MET 87 H -0.03 0.33 -0.45 -0.55 8.47 7.77 3he6A1 MET 87 HA -0.01 -0.01 0.53 -0.75 4.52 4.28 3he6A1 MET 87 HB2 -0.01 0.06 0.08 -0.04 2.15 2.24 3he6A1 MET 87 HB3 0.00 0.14 0.13 -0.04 2.03 2.25 3he6A1 MET 87 HG2 0.01 -0.05 -0.07 -0.04 2.63 2.48 3he6A1 MET 87 HG3 -0.00 -0.04 0.01 -0.04 2.56 2.49 3he6A1 MET 87 HE3 0.00 -0.00 -0.14 -0.04 2.10 1.92 3he6A1 MET 88 H -0.02 0.66 -0.01 -0.55 8.47 8.55 3he6A1 MET 88 HA -0.00 0.01 0.77 -0.75 4.52 4.54 3he6A1 MET 88 HB2 0.03 0.09 0.15 -0.04 2.15 2.38 3he6A1 MET 88 HB3 -0.15 -0.04 0.08 -0.04 2.03 1.88 3he6A1 MET 88 HG2 0.19 -0.01 -0.02 -0.04 2.63 2.76 3he6A1 MET 88 HG3 0.71 -0.04 -0.03 -0.04 2.56 3.15 3he6A1 MET 88 HE3 0.15 -0.01 0.05 -0.04 2.10 2.25 3he6A1 SER 89 H -0.05 0.23 -0.10 -0.55 8.46 7.99 3he6A1 SER 89 HA -0.11 0.23 0.38 -0.75 4.49 4.25 3he6A1 SER 89 HB2 -0.04 0.15 -0.03 -0.04 3.95 3.98 3he6A1 SER 89 HB3 -0.04 -0.04 0.07 -0.04 3.93 3.88 3he6A1 TYR 94 HA 0.03 -0.15 -0.01 -0.75 4.56 3.68 3he6A1 TYR 94 HB2 0.02 -0.07 0.02 -0.04 3.06 2.98 3he6A1 TYR 94 HB3 0.04 0.21 -0.12 -0.04 2.98 3.08 3he6A1 TYR 94 HD2 0.07 0.03 -0.12 -0.04 7.15 7.09 3he6A1 TYR 94 HE2 0.05 -0.02 -0.11 -0.04 6.85 6.72 3he6A1 PRO 95 HA 0.27 0.21 0.47 -0.51 4.44 4.89 3he6A1 PRO 95 HB2 0.08 -0.06 -0.04 -0.04 2.28 2.22 3he6A1 PRO 95 HB3 0.07 -0.00 0.19 -0.04 2.02 2.23 3he6A1 PRO 95 HG2 0.03 -0.02 0.10 -0.04 2.03 2.09 3he6A1 PRO 95 HG3 0.02 -0.04 0.11 -0.04 2.03 2.08 3he6A1 PRO 95 HD2 0.03 0.10 0.40 -0.04 3.68 4.18 3he6A1 PRO 95 HD3 0.05 0.05 0.27 -0.04 3.65 3.97 3he6A1 ILE 96 H 0.30 0.85 0.39 -0.55 8.25 9.24 3he6A1 ILE 96 HA -0.07 0.14 0.96 -0.75 4.18 4.46 3he6A1 ILE 96 HB 0.25 -0.04 0.11 -0.04 1.89 2.16 3he6A1 ILE 96 HG12 -0.05 -0.01 -0.28 -0.04 1.49 1.11 3he6A1 ILE 96 HG13 -0.24 -0.00 -0.09 -0.04 1.21 0.84 3he6A1 ILE 96 HG23 -0.01 -0.02 -0.16 -0.04 0.93 0.70 3he6A1 ILE 96 HD13 -0.03 0.05 -0.05 -0.04 0.88 0.80 3he6A1 GLU 97 H -0.13 0.16 0.26 -0.55 8.60 8.34 3he6A1 GLU 97 HA 0.17 0.29 1.15 -0.75 4.29 5.14 3he6A1 GLU 97 HB2 -0.01 -0.14 0.16 -0.04 2.09 2.06 3he6A1 GLU 97 HB3 0.07 0.06 0.04 -0.04 1.99 2.12 3he6A1 GLU 97 HG2 0.03 -0.03 -0.22 -0.04 2.34 2.08 3he6A1 GLU 97 HG3 0.03 0.01 -0.04 -0.04 2.34 2.30 3he6A1 ILE 98 H 0.26 0.79 0.40 -0.55 8.25 9.16 3he6A1 ILE 98 HA 0.22 0.29 1.20 -0.75 4.18 5.14 3he6A1 ILE 98 HB 0.49 -0.02 0.09 -0.04 1.89 2.41 3he6A1 ILE 98 HG12 0.32 -0.02 -0.03 -0.04 1.49 1.72 3he6A1 ILE 98 HG13 0.41 0.08 0.13 -0.04 1.21 1.78 3he6A1 ILE 98 HG23 0.49 -0.01 -0.17 -0.04 0.93 1.20 3he6A1 ILE 98 HD13 0.23 -0.03 -0.27 -0.04 0.88 0.77 3he6A1 GLN 99 H 0.23 0.69 0.39 -0.55 8.47 9.23 3he6A1 GLN 99 HA 0.15 0.37 1.10 -0.75 4.36 5.22 3he6A1 GLN 99 HB2 0.15 -0.08 0.07 -0.04 2.15 2.25 3he6A1 GLN 99 HB3 0.14 0.03 -0.02 -0.04 2.02 2.12 3he6A1 GLN 99 HG2 0.11 0.07 0.03 -0.04 2.40 2.57 3he6A1 GLN 99 HG3 0.12 -0.07 -0.37 -0.04 2.39 2.03 3he6A1 GLN 99 HE21 0.07 0.02 -0.07 -0.04 6.97 6.94 3he6A1 GLN 99 HE22 0.08 0.03 -0.07 -0.04 7.69 7.70 3he6A1 LEU 100 H 0.14 0.57 0.36 -0.55 8.37 8.90 3he6A1 LEU 100 HA 0.23 0.30 1.15 -0.75 4.35 5.27 3he6A1 LEU 100 HB2 0.12 -0.04 -0.18 -0.04 1.64 1.50 3he6A1 LEU 100 HB3 0.09 -0.06 0.08 -0.04 1.64 1.71 3he6A1 LEU 100 HG 0.25 0.07 -0.06 -0.04 1.64 1.87 3he6A1 LEU 100 HD13 0.14 -0.01 -0.12 -0.04 0.93 0.89 3he6A1 LEU 100 HD23 0.16 0.00 -0.24 -0.04 0.89 0.76 3he6A1 SER 101 H 0.28 0.86 0.37 -0.55 8.46 9.42 3he6A1 SER 101 HA 0.22 0.34 1.18 -0.75 4.49 5.47 3he6A1 SER 101 HB2 0.19 -0.01 -0.03 -0.04 3.95 4.06 3he6A1 SER 101 HB3 0.27 -0.04 0.13 -0.04 3.93 4.25 3he6A1 ALA 102 H 0.16 0.74 0.40 -0.55 8.40 9.15 3he6A1 ALA 102 HA -0.19 0.26 1.01 -0.75 4.34 4.67 3he6A1 ALA 102 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 3he6A1 GLY 103 H -1.12 0.59 0.44 -0.55 8.43 7.79 3he6A1 GLY 103 HA2 0.05 -0.03 0.35 -0.51 4.01 3.87 3he6A1 GLY 103 HA3 -0.04 0.32 0.82 -0.51 4.01 4.60 3he6A1 CYS 104 H 0.38 0.48 0.38 -0.55 8.50 9.19 3he6A1 CYS 104 HA 0.31 0.13 0.85 -0.75 4.58 5.12 3he6A1 CYS 104 HB2 0.17 0.06 0.03 -0.04 2.97 3.20 3he6A1 CYS 104 HB3 0.09 0.04 -0.05 -0.04 2.97 3.02 3he6A1 GLU 105 H 0.38 0.37 0.25 -0.55 8.60 9.06 3he6A1 GLU 105 HA 0.29 0.10 1.02 -0.75 4.29 4.94 3he6A1 GLU 105 HB2 0.34 -0.02 0.12 -0.04 2.09 2.49 3he6A1 GLU 105 HB3 0.16 0.08 -0.02 -0.04 1.99 2.16 3he6A1 GLU 105 HG2 0.31 -0.04 -0.15 -0.04 2.34 2.41 3he6A1 GLU 105 HG3 0.30 0.00 -0.03 -0.04 2.34 2.57 3he6A1 MET 106 H 0.23 0.52 0.31 -0.55 8.47 8.98 3he6A1 MET 106 HA 0.23 -0.00 0.57 -0.75 4.52 4.56 3he6A1 MET 106 HB2 0.18 0.06 0.17 -0.04 2.15 2.52 3he6A1 MET 106 HB3 0.13 0.07 0.05 -0.04 2.03 2.24 3he6A1 MET 106 HG2 0.20 0.05 0.14 -0.04 2.63 2.98 3he6A1 MET 106 HG3 0.12 -0.07 0.01 -0.04 2.56 2.57 3he6A1 MET 106 HE3 0.05 0.04 0.02 -0.04 2.10 2.16 3he6A1 TYR 107 H 0.37 0.28 0.28 -0.55 8.29 8.68 3he6A1 TYR 107 HA 0.06 0.15 0.74 -0.75 4.56 4.75 3he6A1 TYR 107 HB2 0.05 0.04 -0.19 -0.04 3.06 2.92 3he6A1 TYR 107 HB3 0.04 0.01 -0.10 -0.04 2.98 2.89 3he6A1 TYR 107 HD2 0.06 0.08 -0.09 -0.04 7.15 7.16 3he6A1 TYR 107 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.76 3he6A1 PRO 108 HA 0.08 0.10 0.67 -0.51 4.44 4.78 3he6A1 PRO 108 HB2 0.05 -0.03 0.14 -0.04 2.28 2.40 3he6A1 PRO 108 HB3 0.05 0.03 0.10 -0.04 2.02 2.16 3he6A1 PRO 108 HG2 0.07 -0.01 0.14 -0.04 2.03 2.19 3he6A1 PRO 108 HG3 0.03 0.02 0.09 -0.04 2.03 2.12 3he6A1 PRO 108 HD2 0.11 0.05 0.15 -0.04 3.68 3.95 3he6A1 PRO 108 HD3 0.00 0.18 0.13 -0.04 3.65 3.92 3he6A1 GLY 109 H 0.08 0.46 -0.08 -0.55 8.43 8.35 3he6A1 GLY 109 HA2 0.05 0.10 0.65 -0.51 4.01 4.31 3he6A1 GLY 109 HA3 0.06 0.13 0.33 -0.51 4.01 4.02 3he6A1 ALA 111 HA 0.01 -0.09 0.34 -0.75 4.34 3.84 3he6A1 ALA 111 HB3 0.00 -0.02 0.05 -0.04 1.41 1.39 3he6A1 SER 112 H -0.01 0.19 0.20 -0.55 8.46 8.29 3he6A1 SER 112 HA 0.10 0.07 0.33 -0.75 4.49 4.23 3he6A1 SER 112 HB2 0.19 0.09 0.14 -0.04 3.95 4.33 3he6A1 SER 112 HB3 0.11 0.17 -0.03 -0.04 3.93 4.14 3he6A1 GLU 113 H 0.17 0.37 0.26 -0.55 8.60 8.85 3he6A1 GLU 113 HA 0.07 0.07 0.59 -0.75 4.29 4.26 3he6A1 GLU 113 HB2 0.12 -0.00 -0.04 -0.04 2.09 2.13 3he6A1 GLU 113 HB3 0.20 0.04 0.00 -0.04 1.99 2.20 3he6A1 GLU 113 HG2 0.06 -0.03 0.22 -0.04 2.34 2.55 3he6A1 GLU 113 HG3 -0.07 0.11 0.01 -0.04 2.34 2.35 3he6A1 SER 114 H 0.14 0.13 0.22 -0.55 8.46 8.41 3he6A1 SER 114 HA 0.19 0.26 1.26 -0.75 4.49 5.45 3he6A1 SER 114 HB2 0.04 -0.06 0.06 -0.04 3.95 3.95 3he6A1 SER 114 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 3he6A1 PHE 115 H -0.20 0.54 0.39 -0.55 8.34 8.52 3he6A1 PHE 115 HA 0.09 0.10 0.65 -0.75 4.62 4.70 3he6A1 PHE 115 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 3he6A1 PHE 115 HB3 0.23 0.11 -0.14 -0.04 3.06 3.22 3he6A1 PHE 115 HD2 0.26 0.03 -0.27 -0.04 7.28 7.27 3he6A1 PHE 115 HE2 0.18 -0.02 -0.39 -0.04 7.38 7.12 3he6A1 PHE 115 HZ 0.15 0.09 -0.24 -0.04 7.32 7.29 3he6A1 LEU 116 H 0.05 0.24 0.13 -0.55 8.37 8.24 3he6A1 LEU 116 HA 0.12 0.26 0.68 -0.75 4.35 4.66 3he6A1 LEU 116 HB2 -0.02 0.03 0.04 -0.04 1.64 1.65 3he6A1 LEU 116 HB3 0.14 -0.14 0.26 -0.04 1.64 1.86 3he6A1 LEU 116 HG 0.09 0.04 0.01 -0.04 1.64 1.74 3he6A1 LEU 116 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 3he6A1 LEU 116 HD23 0.44 0.01 -0.25 -0.04 0.89 1.05 3he6A1 HIS 117 H 0.41 0.65 0.29 -0.55 8.41 9.22 3he6A1 HIS 117 HA 0.42 0.20 1.14 -0.75 4.63 5.64 3he6A1 HIS 117 HB2 0.13 -0.03 0.12 -0.04 3.26 3.45 3he6A1 HIS 117 HB3 0.10 0.04 0.06 -0.04 3.20 3.35 3he6A1 HIS 117 HD2 0.27 0.05 -0.04 -0.04 6.97 7.20 3he6A1 HIS 117 HE1 0.10 0.02 -0.03 -0.04 7.75 7.80 3he6A1 VAL 118 H 0.49 0.80 0.47 -0.55 8.24 9.45 3he6A1 VAL 118 HA 0.30 0.27 1.21 -0.75 4.13 5.16 3he6A1 VAL 118 HB 0.28 -0.03 0.15 -0.04 2.12 2.47 3he6A1 VAL 118 HG13 0.21 -0.02 -0.13 -0.04 0.97 1.00 3he6A1 VAL 118 HG23 0.31 -0.01 -0.18 -0.04 0.95 1.03 3he6A1 ALA 119 H 0.26 1.02 0.49 -0.55 8.40 9.62 3he6A1 ALA 119 HA 0.28 0.13 1.18 -0.75 4.34 5.17 3he6A1 ALA 119 HB3 0.20 -0.02 -0.19 -0.04 1.41 1.36 3he6A1 PHE 120 H 0.29 0.77 0.31 -0.55 8.34 9.16 3he6A1 PHE 120 HA 0.14 0.24 1.07 -0.75 4.62 5.33 3he6A1 PHE 120 HB2 0.11 -0.03 -0.09 -0.04 3.15 3.10 3he6A1 PHE 120 HB3 0.12 0.00 0.11 -0.04 3.06 3.25 3he6A1 PHE 120 HD2 0.18 -0.01 -0.06 -0.04 7.28 7.34 3he6A1 PHE 120 HE2 0.15 0.02 -0.05 -0.04 7.38 7.45 3he6A1 PHE 120 HZ 0.01 0.09 -0.04 -0.04 7.32 7.34 3he6A1 GLN 121 H -0.42 0.53 0.34 -0.55 8.47 8.37 3he6A1 GLN 121 HA -0.14 -0.00 0.41 -0.75 4.36 3.88 3he6A1 GLN 121 HB2 -0.04 0.08 0.26 -0.04 2.15 2.41 3he6A1 GLN 121 HB3 -0.09 0.02 0.24 -0.04 2.02 2.15 3he6A1 GLN 121 HG2 -1.36 -0.08 -0.02 -0.04 2.40 0.90 3he6A1 GLN 121 HG3 -0.23 0.05 0.04 -0.04 2.39 2.22 3he6A1 GLN 121 HE21 -0.10 0.61 0.32 -0.04 6.97 7.75 3he6A1 GLN 121 HE22 -0.13 -0.03 0.09 -0.04 7.69 7.58 3he6A1 GLY 122 H 0.05 0.08 -0.36 -0.55 8.43 7.65 3he6A1 GLY 122 HA2 0.07 -0.03 0.20 -0.51 4.01 3.74 3he6A1 GLY 122 HA3 0.05 0.11 0.27 -0.51 4.01 3.93 3he6A1 LYS 123 H 0.13 0.56 -0.49 -0.55 8.42 8.07 3he6A1 LYS 123 HA 0.13 0.15 0.83 -0.75 4.32 4.67 3he6A1 LYS 123 HB2 0.13 0.09 0.06 -0.04 1.87 2.10 3he6A1 LYS 123 HB3 0.15 -0.02 -0.03 -0.04 1.79 1.85 3he6A1 LYS 123 HG2 0.10 -0.00 0.07 -0.04 1.46 1.59 3he6A1 LYS 123 HG3 0.09 -0.01 0.05 -0.04 1.46 1.55 3he6A1 LYS 123 HD2 0.10 -0.01 0.02 -0.04 1.69 1.76 3he6A1 LYS 123 HD3 0.09 0.02 -0.01 -0.04 1.68 1.73 3he6A1 LYS 123 HE2 0.05 0.04 0.02 -0.04 2.99 3.06 3he6A1 LYS 123 HE3 0.06 -0.03 0.02 -0.04 2.99 2.99 3he6A1 TYR 124 H 0.22 0.18 0.15 -0.55 8.29 8.29 3he6A1 TYR 124 HA 0.11 0.07 0.70 -0.75 4.56 4.69 3he6A1 TYR 124 HB2 0.04 0.00 0.05 -0.04 3.06 3.11 3he6A1 TYR 124 HB3 0.04 0.01 0.18 -0.04 2.98 3.17 3he6A1 TYR 124 HD2 0.08 0.06 -0.02 -0.04 7.15 7.23 3he6A1 TYR 124 HE2 0.20 0.02 -0.04 -0.04 6.85 6.99 3he6A1 VAL 125 H 0.16 0.43 0.48 -0.55 8.24 8.76 3he6A1 VAL 125 HA -0.16 0.27 1.09 -0.75 4.13 4.57 3he6A1 VAL 125 HB -0.14 -0.04 0.01 -0.04 2.12 1.91 3he6A1 VAL 125 HG13 0.05 0.01 -0.14 -0.04 0.97 0.84 3he6A1 VAL 125 HG23 0.08 -0.01 0.02 -0.04 0.95 1.00 3he6A1 VAL 126 H 0.10 0.40 0.37 -0.55 8.24 8.55 3he6A1 VAL 126 HA 0.01 0.26 1.17 -0.75 4.13 4.82 3he6A1 VAL 126 HB 0.13 -0.06 0.07 -0.04 2.12 2.22 3he6A1 VAL 126 HG13 0.31 0.02 -0.12 -0.04 0.97 1.14 3he6A1 VAL 126 HG23 -0.09 -0.01 -0.20 -0.04 0.95 0.60 3he6A1 ARG 127 H 0.17 0.57 0.37 -0.55 8.46 9.01 3he6A1 ARG 127 HA 0.36 0.27 0.89 -0.75 4.34 5.11 3he6A1 ARG 127 HB2 0.18 0.01 0.08 -0.04 1.90 2.13 3he6A1 ARG 127 HB3 0.30 -0.03 -0.04 -0.04 1.80 1.99 3he6A1 ARG 127 HG2 0.15 -0.05 -0.16 -0.04 1.67 1.57 3he6A1 ARG 127 HG3 0.22 0.04 -0.39 -0.04 1.67 1.51 3he6A1 ARG 127 HD2 0.04 -0.01 -0.10 -0.04 3.22 3.11 3he6A1 ARG 127 HD3 -0.09 -0.01 -0.12 -0.04 3.22 2.97 3he6A1 PHE 128 H 0.30 0.53 0.27 -0.55 8.34 8.89 3he6A1 PHE 128 HA -0.15 0.20 0.91 -0.75 4.62 4.82 3he6A1 PHE 128 HB2 -0.65 -0.01 0.03 -0.04 3.15 2.48 3he6A1 PHE 128 HB3 -0.21 -0.05 0.10 -0.04 3.06 2.86 3he6A1 PHE 128 HD2 -1.55 -0.03 -0.32 -0.04 7.28 5.34 3he6A1 PHE 128 HE2 -0.54 0.06 -0.25 -0.04 7.38 6.61 3he6A1 PHE 128 HZ -0.28 0.10 -0.30 -0.04 7.32 6.80 3he6A1 TRP 129 H -0.31 0.68 0.14 -0.55 7.97 7.93 3he6A1 TRP 129 HA -0.05 0.12 0.86 -0.75 4.62 4.80 3he6A1 TRP 129 HB2 -0.03 -0.01 -0.24 -0.04 3.23 2.92 3he6A1 TRP 129 HB3 -0.10 0.02 0.02 -0.04 3.23 3.12 3he6A1 TRP 129 HD1 -0.05 -0.02 -0.12 -0.04 7.22 7.00 3he6A1 TRP 129 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.11 3he6A1 TRP 129 HE3 0.04 0.09 0.07 -0.04 7.59 7.75 3he6A1 TRP 129 HZ2 0.02 -0.01 0.01 -0.04 7.44 7.41 3he6A1 TRP 129 HZ3 0.08 0.09 0.07 -0.04 7.13 7.33 3he6A1 TRP 129 HH2 0.04 0.01 0.03 -0.04 7.19 7.24 3he6A1 GLY 130 H -0.67 0.18 0.08 -0.55 8.43 7.49 3he6A1 GLY 130 HA2 -0.46 0.04 0.36 -0.51 4.01 3.44 3he6A1 GLY 130 HA3 -0.37 0.05 0.56 -0.51 4.01 3.74 3he6A1 THR 131 H -0.24 0.19 0.22 -0.55 8.28 7.90 3he6A1 THR 131 HA -0.07 0.25 0.95 -0.75 4.39 4.76 3he6A1 THR 131 HB -0.06 -0.00 0.19 -0.04 4.32 4.41 3he6A1 THR 131 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.01 3he6A1 SER 132 H -0.75 0.38 -0.06 -0.55 8.46 7.48 3he6A1 SER 132 HA -0.62 0.08 0.55 -0.75 4.49 3.75 3he6A1 SER 132 HB2 -0.08 0.01 0.17 -0.04 3.95 4.01 3he6A1 SER 132 HB3 -0.13 0.09 -0.19 -0.04 3.93 3.66 3he6A1 TRP 133 H -0.12 0.12 0.13 -0.55 7.97 7.56 3he6A1 TRP 133 HA -0.05 0.20 0.83 -0.75 4.62 4.84 3he6A1 TRP 133 HB2 0.01 -0.00 0.04 -0.04 3.23 3.24 3he6A1 TRP 133 HB3 0.04 0.03 0.00 -0.04 3.23 3.26 3he6A1 TRP 133 HD1 0.10 0.04 -0.14 -0.04 7.22 7.17 3he6A1 TRP 133 HE1 0.19 0.01 -0.07 -0.04 10.20 10.30 3he6A1 TRP 133 HE3 0.21 0.07 -0.26 -0.04 7.59 7.57 3he6A1 TRP 133 HZ2 0.13 -0.02 -0.10 -0.04 7.44 7.40 3he6A1 TRP 133 HZ3 0.23 0.02 -0.19 -0.04 7.13 7.15 3he6A1 TRP 133 HH2 0.11 -0.00 -0.12 -0.04 7.19 7.14 3he6A1 GLN 134 H 0.19 0.64 0.40 -0.55 8.47 9.15 3he6A1 GLN 134 HA 0.06 0.08 0.53 -0.75 4.36 4.28 3he6A1 GLN 134 HB2 0.01 0.07 0.03 -0.04 2.15 2.22 3he6A1 GLN 134 HB3 0.03 0.05 0.03 -0.04 2.02 2.09 3he6A1 GLN 134 HG2 0.07 0.03 -0.07 -0.04 2.40 2.39 3he6A1 GLN 134 HG3 0.06 -0.06 -0.05 -0.04 2.39 2.30 3he6A1 GLN 134 HE21 0.19 -0.04 -0.05 -0.04 6.97 7.03 3he6A1 GLN 134 HE22 0.08 0.03 -0.07 -0.04 7.69 7.69 3he6A1 THR 135 H -0.02 0.12 0.11 -0.55 8.28 7.94 3he6A1 THR 135 HA -0.07 0.18 0.89 -0.75 4.39 4.62 3he6A1 THR 135 HB -0.14 0.12 0.04 -0.04 4.32 4.29 3he6A1 THR 135 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.89 3he6A1 VAL 136 H -0.17 0.74 0.33 -0.55 8.24 8.59 3he6A1 VAL 136 HA -0.13 0.04 0.42 -0.75 4.13 3.71 3he6A1 VAL 136 HB -0.39 0.09 0.01 -0.04 2.12 1.79 3he6A1 VAL 136 HG13 -0.25 0.03 -0.09 -0.04 0.97 0.62 3he6A1 VAL 136 HG23 -0.66 -0.02 -0.28 -0.04 0.95 -0.04 3he6A1 PRO 137 HA -0.05 -0.03 0.42 -0.51 4.44 4.27 3he6A1 PRO 137 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 3he6A1 PRO 137 HB3 -0.04 0.01 0.12 -0.04 2.02 2.06 3he6A1 PRO 137 HG2 -0.04 0.04 0.08 -0.04 2.03 2.07 3he6A1 PRO 137 HG3 -0.05 0.03 0.08 -0.04 2.03 2.05 3he6A1 PRO 137 HD2 -0.09 0.06 0.21 -0.04 3.68 3.81 3he6A1 PRO 137 HD3 -0.08 0.14 0.18 -0.04 3.65 3.86 3he6A1 GLY 138 H -0.04 0.08 0.19 -0.55 8.43 8.12 3he6A1 GLY 138 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.79 3he6A1 GLY 138 HA3 -0.02 0.09 0.58 -0.51 4.01 4.15 3he6A1 ALA 139 H -0.07 0.19 -0.06 -0.55 8.40 7.91 3he6A1 ALA 139 HA -0.06 0.11 0.55 -0.75 4.34 4.19 3he6A1 ALA 139 HB3 -0.14 0.00 0.11 -0.04 1.41 1.33 3he6A1 PRO 140 HA 0.02 0.10 0.51 -0.51 4.44 4.56 3he6A1 PRO 140 HB2 -0.26 -0.13 0.03 -0.04 2.28 1.87 3he6A1 PRO 140 HB3 0.26 0.06 0.13 -0.04 2.02 2.43 3he6A1 PRO 140 HG2 0.15 0.05 0.08 -0.04 2.03 2.28 3he6A1 PRO 140 HG3 0.13 0.11 0.10 -0.04 2.03 2.33 3he6A1 PRO 140 HD2 -0.22 0.05 0.20 -0.04 3.68 3.66 3he6A1 PRO 140 HD3 -0.04 0.21 0.24 -0.04 3.65 4.02 3he6A1 SER 141 H 0.04 0.18 0.19 -0.55 8.46 8.32 3he6A1 SER 141 HA -0.09 0.16 0.40 -0.75 4.49 4.21 3he6A1 SER 141 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 3he6A1 SER 141 HB3 -0.01 0.07 0.10 -0.04 3.93 4.05 3he6A1 TRP 142 H 0.14 0.10 -0.18 -0.55 7.97 7.48 3he6A1 TRP 142 HA -0.05 0.11 0.52 -0.75 4.62 4.45 3he6A1 TRP 142 HB2 -0.06 0.07 0.08 -0.04 3.23 3.27 3he6A1 TRP 142 HB3 -0.04 -0.00 0.08 -0.04 3.23 3.22 3he6A1 TRP 142 HD1 -0.04 -0.08 0.02 -0.04 7.22 7.08 3he6A1 TRP 142 HE1 -0.05 0.03 -0.01 -0.04 10.20 10.14 3he6A1 TRP 142 HE3 -0.13 -0.04 -0.19 -0.04 7.59 7.19 3he6A1 TRP 142 HZ2 -0.75 0.00 -0.05 -0.04 7.44 6.60 3he6A1 TRP 142 HZ3 -0.24 0.02 -0.09 -0.04 7.13 6.78 3he6A1 TRP 142 HH2 -0.83 0.00 -0.08 -0.04 7.19 6.24 3he6A1 LEU 143 H -0.89 0.24 -0.39 -0.55 8.37 6.79 3he6A1 LEU 143 HA -0.87 0.10 0.35 -0.75 4.35 3.18 3he6A1 LEU 143 HB2 -0.65 0.24 0.02 -0.04 1.64 1.21 3he6A1 LEU 143 HB3 -0.52 -0.05 -0.03 -0.04 1.64 1.00 3he6A1 LEU 143 HG -2.04 -0.03 -0.04 -0.04 1.64 -0.51 3he6A1 LEU 143 HD13 -0.46 0.01 -0.03 -0.04 0.93 0.41 3he6A1 LEU 143 HD23 -1.09 0.00 -0.06 -0.04 0.89 -0.30 3he6A1 ASP 144 H -0.19 0.34 -0.54 -0.55 8.40 7.46 3he6A1 ASP 144 HA -0.11 0.02 0.36 -0.75 4.63 4.14 3he6A1 ASP 144 HB2 -0.05 0.09 0.12 -0.04 2.71 2.83 3he6A1 ASP 144 HB3 -0.05 -0.03 0.02 -0.04 2.70 2.60 3he6A1 LEU 145 H -0.05 0.27 -0.15 -0.55 8.37 7.90 3he6A1 LEU 145 HA -0.02 0.02 0.42 -0.75 4.35 4.01 3he6A1 LEU 145 HB2 0.01 -0.02 0.08 -0.04 1.64 1.66 3he6A1 LEU 145 HB3 0.02 0.16 0.12 -0.04 1.64 1.90 3he6A1 LEU 145 HG 0.00 -0.00 -0.32 -0.04 1.64 1.27 3he6A1 LEU 145 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3he6A1 LEU 145 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 3he6A1 PRO 146 HA -0.06 0.04 0.55 -0.51 4.44 4.46 3he6A1 PRO 146 HB2 -0.23 0.08 -0.03 -0.04 2.28 2.06 3he6A1 PRO 146 HB3 -0.12 0.01 0.04 -0.04 2.02 1.90 3he6A1 PRO 146 HG2 -0.10 0.04 -0.00 -0.04 2.03 1.92 3he6A1 PRO 146 HG3 0.04 0.06 0.03 -0.04 2.03 2.13 3he6A1 PRO 146 HD2 -0.16 0.01 -0.12 -0.04 3.68 3.37 3he6A1 PRO 146 HD3 0.02 0.13 0.11 -0.04 3.65 3.86 3he6A1 ILE 147 H -0.12 0.51 -0.40 -0.55 8.25 7.69 3he6A1 ILE 147 HA -0.07 0.02 0.54 -0.75 4.18 3.91 3he6A1 ILE 147 HB -0.06 0.15 0.10 -0.04 1.89 2.04 3he6A1 ILE 147 HG12 -0.18 0.21 -0.06 -0.04 1.49 1.42 3he6A1 ILE 147 HG13 -0.06 -0.08 -0.19 -0.04 1.21 0.85 3he6A1 ILE 147 HG23 0.08 -0.05 -0.20 -0.04 0.93 0.72 3he6A1 ILE 147 HD13 -0.10 -0.02 -0.16 -0.04 0.88 0.56 3he6A1 LYS 148 H -0.03 0.57 0.05 -0.55 8.42 8.46 3he6A1 LYS 148 HA 0.02 0.01 0.47 -0.75 4.32 4.07 3he6A1 LYS 148 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 3he6A1 LYS 148 HB3 -0.01 0.10 0.16 -0.04 1.79 2.00 3he6A1 LYS 148 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.38 3he6A1 LYS 148 HG3 0.01 -0.01 -0.06 -0.04 1.46 1.35 3he6A1 LYS 148 HD2 0.01 -0.01 0.02 -0.04 1.69 1.67 3he6A1 LYS 148 HD3 0.00 0.01 0.03 -0.04 1.68 1.69 3he6A1 LYS 148 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.93 3he6A1 LYS 148 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 3he6A1 VAL 149 H -0.02 0.54 -0.22 -0.55 8.24 8.00 3he6A1 VAL 149 HA 0.01 0.03 0.44 -0.75 4.13 3.86 3he6A1 VAL 149 HB -0.03 0.11 0.14 -0.04 2.12 2.30 3he6A1 VAL 149 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 3he6A1 VAL 149 HG23 -0.01 0.04 -0.01 -0.04 0.95 0.93 3he6A1 LEU 150 H -0.01 0.44 -0.18 -0.55 8.37 8.07 3he6A1 LEU 150 HA 0.04 -0.00 0.34 -0.75 4.35 3.97 3he6A1 LEU 150 HB2 -0.12 0.35 0.26 -0.04 1.64 2.08 3he6A1 LEU 150 HB3 -0.07 -0.03 0.02 -0.04 1.64 1.52 3he6A1 LEU 150 HG -0.33 -0.07 0.01 -0.04 1.64 1.21 3he6A1 LEU 150 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 3he6A1 LEU 150 HD23 -0.47 0.01 -0.06 -0.04 0.89 0.33 3he6A1 ASN 151 H 0.11 0.63 -0.18 -0.55 8.53 8.55 3he6A1 ASN 151 HA 0.25 0.03 0.66 -0.75 4.76 4.94 3he6A1 ASN 151 HB2 0.09 0.14 0.12 -0.04 2.88 3.18 3he6A1 ASN 151 HB3 0.07 -0.05 0.09 -0.04 2.79 2.86 3he6A1 ASN 151 HD21 0.10 0.51 0.12 -0.04 7.03 7.73 3he6A1 ASN 151 HD22 0.07 -0.05 -0.03 -0.04 7.74 7.68 3he6A1 ALA 152 H 0.07 0.40 -0.49 -0.55 8.40 7.84 3he6A1 ALA 152 HA 0.05 0.07 0.59 -0.75 4.34 4.29 3he6A1 ALA 152 HB3 0.03 0.05 0.14 -0.04 1.41 1.59 3he6A1 ASP 153 H 0.12 0.34 -0.53 -0.55 8.40 7.78 3he6A1 ASP 153 HA 0.06 0.11 0.90 -0.75 4.63 4.95 3he6A1 ASP 153 HB2 0.09 0.11 0.05 -0.04 2.71 2.92 3he6A1 ASP 153 HB3 0.16 0.11 0.23 -0.04 2.70 3.15 3he6A1 GLN 154 H 0.04 0.29 0.09 -0.55 8.47 8.35 3he6A1 GLN 154 HA 0.04 0.16 0.50 -0.75 4.36 4.31 3he6A1 GLN 154 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 3he6A1 GLN 154 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 3he6A1 GLN 154 HG2 0.02 0.01 0.05 -0.04 2.40 2.43 3he6A1 GLN 154 HG3 0.02 0.08 0.02 -0.04 2.39 2.47 3he6A1 GLN 154 HE21 0.00 -0.00 0.01 -0.04 6.97 6.94 3he6A1 GLN 154 HE22 0.00 0.00 0.01 -0.04 7.69 7.67 3he6A1 GLY 155 H 0.04 0.10 -0.15 -0.55 8.43 7.88 3he6A1 GLY 155 HA2 0.01 0.09 0.32 -0.51 4.01 3.92 3he6A1 GLY 155 HA3 0.02 0.07 0.26 -0.51 4.01 3.85 3he6A1 THR 156 H 0.08 0.13 -0.16 -0.55 8.28 7.78 3he6A1 THR 156 HA 0.04 0.06 0.43 -0.75 4.39 4.17 3he6A1 THR 156 HB 0.22 0.13 0.11 -0.04 4.32 4.74 3he6A1 THR 156 HG23 0.25 0.01 -0.09 -0.04 1.22 1.35 3he6A1 SER 157 H 0.11 0.40 -0.14 -0.55 8.46 8.28 3he6A1 SER 157 HA 0.08 -0.02 0.26 -0.75 4.49 4.06 3he6A1 SER 157 HB2 0.11 0.17 0.19 -0.04 3.95 4.37 3he6A1 SER 157 HB3 0.06 0.04 0.11 -0.04 3.93 4.09 3he6A1 ALA 158 H 0.01 0.45 -0.31 -0.55 8.40 8.00 3he6A1 ALA 158 HA -0.03 0.03 0.42 -0.75 4.34 4.01 3he6A1 ALA 158 HB3 -0.02 0.03 0.11 -0.04 1.41 1.48 3he6A1 THR 159 H -0.06 0.47 -0.06 -0.55 8.28 8.08 3he6A1 THR 159 HA -0.10 -0.00 0.37 -0.75 4.39 3.90 3he6A1 THR 159 HB -0.15 -0.04 0.01 -0.04 4.32 4.10 3he6A1 THR 159 HG23 -0.08 -0.01 0.04 -0.04 1.22 1.12 3he6A1 VAL 160 H -0.18 0.72 -0.10 -0.55 8.24 8.13 3he6A1 VAL 160 HA -0.32 0.01 0.41 -0.75 4.13 3.47 3he6A1 VAL 160 HB -0.66 0.11 -0.01 -0.04 2.12 1.52 3he6A1 VAL 160 HG13 -1.45 -0.01 -0.20 -0.04 0.97 -0.73 3he6A1 VAL 160 HG23 -0.25 0.01 -0.07 -0.04 0.95 0.59 3he6A1 GLN 161 H -0.19 0.52 -0.24 -0.55 8.47 8.01 3he6A1 GLN 161 HA -0.13 0.03 0.39 -0.75 4.36 3.89 3he6A1 GLN 161 HB2 -0.06 0.17 0.22 -0.04 2.15 2.43 3he6A1 GLN 161 HB3 -0.05 -0.08 0.01 -0.04 2.02 1.87 3he6A1 GLN 161 HG2 0.07 0.08 0.10 -0.04 2.40 2.61 3he6A1 GLN 161 HG3 0.10 0.04 0.07 -0.04 2.39 2.55 3he6A1 GLN 161 HE21 0.02 -0.07 -0.05 -0.04 6.97 6.83 3he6A1 GLN 161 HE22 0.13 0.06 -0.05 -0.04 7.69 7.79 3he6A1 MET 162 H -0.11 0.50 -0.06 -0.55 8.47 8.26 3he6A1 MET 162 HA -0.07 0.00 0.48 -0.75 4.52 4.18 3he6A1 MET 162 HB2 -0.07 0.05 0.13 -0.04 2.15 2.22 3he6A1 MET 162 HB3 -0.10 0.12 0.16 -0.04 2.03 2.18 3he6A1 MET 162 HG2 -0.07 -0.04 -0.24 -0.04 2.63 2.24 3he6A1 MET 162 HG3 -0.05 -0.04 0.04 -0.04 2.56 2.47 3he6A1 MET 162 HE3 -0.04 0.00 -0.01 -0.04 2.10 2.02 3he6A1 LEU 163 H -0.15 0.57 -0.19 -0.55 8.37 8.05 3he6A1 LEU 163 HA -0.10 -0.08 0.39 -0.75 4.35 3.81 3he6A1 LEU 163 HB2 -0.20 0.21 0.17 -0.04 1.64 1.78 3he6A1 LEU 163 HB3 -0.13 -0.05 -0.03 -0.04 1.64 1.39 3he6A1 LEU 163 HG -0.22 0.39 0.08 -0.04 1.64 1.84 3he6A1 LEU 163 HD13 -0.33 -0.02 -0.07 -0.04 0.93 0.47 3he6A1 LEU 163 HD23 -0.21 -0.04 -0.01 -0.04 0.89 0.58 3he6A1 LEU 164 H -0.15 0.50 -0.20 -0.55 8.37 7.97 3he6A1 LEU 164 HA -0.06 0.04 0.49 -0.75 4.35 4.06 3he6A1 LEU 164 HB2 -0.11 0.05 0.15 -0.04 1.64 1.69 3he6A1 LEU 164 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.48 3he6A1 LEU 164 HG -0.24 0.15 0.01 -0.04 1.64 1.52 3he6A1 LEU 164 HD13 -0.09 -0.02 -0.12 -0.04 0.93 0.65 3he6A1 LEU 164 HD23 -0.12 -0.03 -0.04 -0.04 0.89 0.67 3he6A1 ASN 165 H -0.07 0.81 0.12 -0.55 8.53 8.83 3he6A1 ASN 165 HA -0.04 0.02 0.31 -0.75 4.76 4.29 3he6A1 ASN 165 HB2 -0.05 0.03 0.16 -0.04 2.88 2.97 3he6A1 ASN 165 HB3 -0.05 -0.05 0.01 -0.04 2.79 2.67 3he6A1 ASN 165 HD21 -0.09 -0.02 0.02 -0.04 7.03 6.91 3he6A1 ASN 165 HD22 -0.06 -0.03 0.00 -0.04 7.74 7.61 3he6A1 ASP 166 H -0.04 0.44 0.06 -0.55 8.40 8.31 3he6A1 ASP 166 HA -0.01 0.21 0.88 -0.75 4.63 4.95 3he6A1 ASP 166 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.67 3he6A1 ASP 166 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.65 3he6A1 THR 167 H -0.03 0.64 0.15 -0.55 8.28 8.49 3he6A1 THR 167 HA 0.02 -0.00 0.16 -0.75 4.39 3.81 3he6A1 THR 167 HB -0.05 0.07 0.13 -0.04 4.32 4.43 3he6A1 THR 167 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 3he6A1 CYS 168 H -0.00 0.64 0.01 -0.55 8.50 8.60 3he6A1 CYS 168 HA 0.07 -0.04 0.43 -0.75 4.58 4.29 3he6A1 CYS 168 HB2 0.02 0.15 0.13 -0.04 2.97 3.23 3he6A1 CYS 168 HB3 0.02 0.15 0.08 -0.04 2.97 3.18 3he6A1 PRO 169 HA 0.02 0.03 0.50 -0.51 4.44 4.48 3he6A1 PRO 169 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 3he6A1 PRO 169 HB3 0.03 0.02 0.02 -0.04 2.02 2.06 3he6A1 PRO 169 HG2 0.01 0.27 0.00 -0.04 2.03 2.27 3he6A1 PRO 169 HG3 0.03 -0.03 -0.03 -0.04 2.03 1.97 3he6A1 PRO 169 HD2 0.01 0.19 -0.61 -0.04 3.68 3.23 3he6A1 PRO 169 HD3 0.01 0.24 -0.07 -0.04 3.65 3.78 3he6A1 LEU 170 H 0.03 0.48 -0.25 -0.55 8.37 8.09 3he6A1 LEU 170 HA 0.02 0.06 0.45 -0.75 4.35 4.12 3he6A1 LEU 170 HB2 0.02 0.18 0.11 -0.04 1.64 1.91 3he6A1 LEU 170 HB3 0.06 0.03 0.02 -0.04 1.64 1.71 3he6A1 LEU 170 HG 0.04 -0.06 -0.02 -0.04 1.64 1.56 3he6A1 LEU 170 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 3he6A1 LEU 170 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 3he6A1 PHE 171 H 0.15 0.41 -0.28 -0.55 8.34 8.06 3he6A1 PHE 171 HA 0.00 0.01 0.62 -0.75 4.62 4.49 3he6A1 PHE 171 HB2 0.03 0.03 0.10 -0.04 3.15 3.26 3he6A1 PHE 171 HB3 -0.10 0.15 0.20 -0.04 3.06 3.27 3he6A1 PHE 171 HD2 -0.13 -0.01 -0.02 -0.04 7.28 7.09 3he6A1 PHE 171 HE2 0.17 0.03 -0.09 -0.04 7.38 7.45 3he6A1 PHE 171 HZ 0.25 0.20 -0.02 -0.04 7.32 7.71 3he6A1 VAL 172 H -0.10 0.58 0.02 -0.55 8.24 8.19 3he6A1 VAL 172 HA -0.48 -0.01 0.34 -0.75 4.13 3.23 3he6A1 VAL 172 HB -0.10 0.10 0.15 -0.04 2.12 2.23 3he6A1 VAL 172 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.86 3he6A1 VAL 172 HG23 -0.65 0.09 0.10 -0.04 0.95 0.46 3he6A1 ARG 173 H -0.08 0.53 -0.18 -0.55 8.46 8.18 3he6A1 ARG 173 HA -0.07 0.04 0.42 -0.75 4.34 3.97 3he6A1 ARG 173 HB2 -0.03 0.10 0.07 -0.04 1.90 1.99 3he6A1 ARG 173 HB3 -0.04 -0.04 0.00 -0.04 1.80 1.68 3he6A1 ARG 173 HG2 -0.01 -0.03 0.05 -0.04 1.67 1.64 3he6A1 ARG 173 HG3 -0.01 0.11 0.09 -0.04 1.67 1.82 3he6A1 ARG 173 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.13 3he6A1 ARG 173 HD3 -0.01 -0.07 0.01 -0.04 3.22 3.11 3he6A1 GLY 174 H -0.15 0.31 -0.63 -0.55 8.43 7.41 3he6A1 GLY 174 HA2 -0.09 0.05 0.51 -0.51 4.01 3.97 3he6A1 GLY 174 HA3 -0.13 -0.03 0.34 -0.51 4.01 3.68 3he6A1 LEU 175 H -0.32 0.40 -0.04 -0.55 8.37 7.87 3he6A1 LEU 175 HA -0.03 0.01 0.47 -0.75 4.35 4.05 3he6A1 LEU 175 HB2 -0.13 0.19 0.18 -0.04 1.64 1.83 3he6A1 LEU 175 HB3 0.22 -0.05 -0.02 -0.04 1.64 1.75 3he6A1 LEU 175 HG -0.78 0.06 -0.04 -0.04 1.64 0.83 3he6A1 LEU 175 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 3he6A1 LEU 175 HD23 0.19 0.04 -0.07 -0.04 0.89 1.00 3he6A1 LEU 176 H -0.16 0.53 -0.15 -0.55 8.37 8.05 3he6A1 LEU 176 HA -0.27 0.04 0.25 -0.75 4.35 3.61 3he6A1 LEU 176 HB2 -0.12 0.08 0.04 -0.04 1.64 1.60 3he6A1 LEU 176 HB3 -0.17 0.00 0.01 -0.04 1.64 1.44 3he6A1 LEU 176 HG -0.10 0.02 -0.03 -0.04 1.64 1.48 3he6A1 LEU 176 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.73 3he6A1 LEU 176 HD23 -0.28 -0.00 -0.06 -0.04 0.89 0.51 3he6A1 GLU 177 H -0.16 0.28 -0.41 -0.55 8.60 7.76 3he6A1 GLU 177 HA -0.16 0.16 0.89 -0.75 4.29 4.42 3he6A1 GLU 177 HB2 -0.10 0.06 0.06 -0.04 2.09 2.07 3he6A1 GLU 177 HB3 -0.10 0.05 0.05 -0.04 1.99 1.95 3he6A1 GLU 177 HG2 -0.09 -0.03 -0.01 -0.04 2.34 2.17 3he6A1 GLU 177 HG3 -0.09 -0.01 0.11 -0.04 2.34 2.31 3he6A1 ALA 178 H -0.21 0.37 -0.07 -0.55 8.40 7.94 3he6A1 ALA 178 HA -0.18 0.07 0.61 -0.75 4.34 4.09 3he6A1 ALA 178 HB3 -0.04 0.01 0.16 -0.04 1.41 1.49 3he6A1 GLY 179 H -0.73 0.89 0.03 -0.55 8.43 8.08 3he6A1 GLY 179 HA2 -1.99 0.03 0.72 -0.51 4.01 2.26 3he6A1 GLY 179 HA3 -2.70 0.04 0.29 -0.51 4.01 1.13 3he6A1 LYS 180 H -0.44 0.23 -0.83 -0.55 8.42 6.83 3he6A1 LYS 180 HA -0.25 0.15 0.37 -0.75 4.32 3.84 3he6A1 LYS 180 HB2 -0.21 0.25 0.06 -0.04 1.87 1.93 3he6A1 LYS 180 HB3 -0.18 -0.10 0.01 -0.04 1.79 1.48 3he6A1 LYS 180 HG2 -0.13 0.05 0.09 -0.04 1.46 1.43 3he6A1 LYS 180 HG3 -0.11 -0.01 0.05 -0.04 1.46 1.35 3he6A1 LYS 180 HD2 -0.09 -0.00 -0.22 -0.04 1.69 1.34 3he6A1 LYS 180 HD3 -0.06 -0.02 -0.03 -0.04 1.68 1.53 3he6A1 LYS 180 HE2 -0.10 -0.02 -0.08 -0.04 2.99 2.75 3he6A1 LYS 180 HE3 -0.06 -0.02 -0.10 -0.04 2.99 2.77 3he6A1 SER 181 H -0.27 0.12 -0.33 -0.55 8.46 7.44 3he6A1 SER 181 HA -0.08 0.10 0.30 -0.75 4.49 4.05 3he6A1 SER 181 HB2 -0.10 0.03 0.06 -0.04 3.95 3.90 3he6A1 SER 181 HB3 -0.15 -0.05 0.11 -0.04 3.93 3.80 3he6A1 ASP 182 H -0.17 0.07 -0.04 -0.55 8.40 7.71 3he6A1 ASP 182 HA 0.05 0.05 0.28 -0.75 4.63 4.25 3he6A1 ASP 182 HB2 0.31 -0.01 0.09 -0.04 2.71 3.05 3he6A1 ASP 182 HB3 0.28 0.05 0.03 -0.04 2.70 3.03 3he6A1 LEU 183 H -0.11 0.42 -0.46 -0.55 8.37 7.68 3he6A1 LEU 183 HA 0.24 0.05 0.66 -0.75 4.35 4.55 3he6A1 LEU 183 HB2 -0.14 0.17 0.05 -0.04 1.64 1.69 3he6A1 LEU 183 HB3 -0.01 -0.05 -0.01 -0.04 1.64 1.53 3he6A1 LEU 183 HG -0.03 -0.08 -0.07 -0.04 1.64 1.43 3he6A1 LEU 183 HD13 -0.35 0.00 -0.20 -0.04 0.93 0.34 3he6A1 LEU 183 HD23 0.11 -0.02 -0.04 -0.04 0.89 0.90 3he6A1 GLU 184 H 0.01 0.41 -0.03 -0.55 8.60 8.44 3he6A1 GLU 184 HA 0.12 0.13 0.72 -0.75 4.29 4.50 3he6A1 GLU 184 HB2 -0.01 0.14 0.18 -0.04 2.09 2.36 3he6A1 GLU 184 HB3 0.03 -0.10 0.19 -0.04 1.99 2.07 3he6A1 GLU 184 HG2 0.05 -0.03 0.01 -0.04 2.34 2.33 3he6A1 GLU 184 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.23 3he6A1 LYS 185 H 0.15 0.11 -0.52 -0.55 8.42 7.61 3he6A1 LYS 185 HA 0.09 -0.03 0.55 -0.75 4.32 4.18 3he6A1 LYS 185 HB2 0.08 -0.04 0.00 -0.04 1.87 1.87 3he6A1 LYS 185 HB3 0.06 -0.04 0.01 -0.04 1.79 1.77 3he6A1 LYS 185 HG2 0.16 0.14 -0.06 -0.04 1.46 1.66 3he6A1 LYS 185 HG3 0.14 -0.04 -0.31 -0.04 1.46 1.21 3he6A1 LYS 185 HD2 -0.04 -0.08 -0.04 -0.04 1.69 1.49 3he6A1 LYS 185 HD3 -0.03 -0.02 0.10 -0.04 1.68 1.69 3he6A1 LYS 185 HE2 -0.85 0.04 0.03 -0.04 2.99 2.16 3he6A1 LYS 185 HE3 -0.40 -0.01 -0.05 -0.04 2.99 2.48 3he6A1 GLN 186 H 0.12 0.11 0.19 -0.55 8.47 8.34 3he6A1 GLN 186 HA 0.25 0.38 0.98 -0.75 4.36 5.21 3he6A1 GLN 186 HB2 0.10 -0.06 0.13 -0.04 2.15 2.28 3he6A1 GLN 186 HB3 0.14 -0.05 0.04 -0.04 2.02 2.11 3he6A1 GLN 186 HG2 0.09 0.11 -0.20 -0.04 2.40 2.36 3he6A1 GLN 186 HG3 0.06 -0.05 -0.04 -0.04 2.39 2.32 3he6A1 GLN 186 HE21 0.04 -0.09 -0.01 -0.04 6.97 6.87 3he6A1 GLN 186 HE22 0.08 0.12 -0.19 -0.04 7.69 7.66 3he6A1 GLU 187 H 0.34 0.76 0.36 -0.55 8.60 9.51 3he6A1 GLU 187 HA 0.16 0.09 0.88 -0.75 4.29 4.66 3he6A1 GLU 187 HB2 0.25 -0.18 0.07 -0.04 2.09 2.19 3he6A1 GLU 187 HB3 0.15 0.12 0.05 -0.04 1.99 2.27 3he6A1 GLU 187 HG2 0.19 -0.06 -0.61 -0.04 2.34 1.83 3he6A1 GLU 187 HG3 0.12 0.02 -0.18 -0.04 2.34 2.27 3he6A1 LYS 188 H 0.14 0.11 0.13 -0.55 8.42 8.24 3he6A1 LYS 188 HA 0.19 0.02 0.41 -0.75 4.32 4.19 3he6A1 LYS 188 HB2 0.10 -0.04 0.10 -0.04 1.87 1.99 3he6A1 LYS 188 HB3 0.10 0.09 -0.01 -0.04 1.79 1.92 3he6A1 LYS 188 HG2 0.12 0.07 -0.14 -0.04 1.46 1.47 3he6A1 LYS 188 HG3 0.11 -0.04 0.02 -0.04 1.46 1.51 3he6A1 LYS 188 HD2 0.07 -0.06 0.03 -0.04 1.69 1.69 3he6A1 LYS 188 HD3 0.07 0.00 0.01 -0.04 1.68 1.72 3he6A1 LYS 188 HE2 0.07 0.23 0.08 -0.04 2.99 3.33 3he6A1 LYS 188 HE3 0.06 -0.05 0.04 -0.04 2.99 3.00 3he6A1 PRO 189 HA 0.17 0.24 0.33 -0.51 4.44 4.67 3he6A1 PRO 189 HB2 -0.07 -0.05 -0.17 -0.04 2.28 1.95 3he6A1 PRO 189 HB3 -0.19 -0.01 -0.11 -0.04 2.02 1.67 3he6A1 PRO 189 HG2 -0.09 -0.03 -0.07 -0.04 2.03 1.79 3he6A1 PRO 189 HG3 -0.39 0.07 -0.03 -0.04 2.03 1.63 3he6A1 PRO 189 HD2 0.09 0.07 0.12 -0.04 3.68 3.92 3he6A1 PRO 189 HD3 0.17 0.13 0.20 -0.04 3.65 4.11 3he6A1 VAL 190 H 0.18 0.60 0.29 -0.55 8.24 8.76 3he6A1 VAL 190 HA 0.12 0.10 0.80 -0.75 4.13 4.40 3he6A1 VAL 190 HB 0.20 0.02 0.12 -0.04 2.12 2.43 3he6A1 VAL 190 HG13 0.18 -0.02 -0.12 -0.04 0.97 0.98 3he6A1 VAL 190 HG23 0.10 0.03 -0.12 -0.04 0.95 0.91 3he6A1 ALA 191 H 0.13 0.15 0.13 -0.55 8.40 8.26 3he6A1 ALA 191 HA 0.09 0.45 1.16 -0.75 4.34 5.29 3he6A1 ALA 191 HB3 -0.07 -0.04 -0.05 -0.04 1.41 1.21 3he6A1 TRP 192 H -0.15 0.65 0.36 -0.55 7.97 8.29 3he6A1 TRP 192 HA 0.00 0.03 0.46 -0.75 4.62 4.36 3he6A1 TRP 192 HB2 -0.03 -0.01 0.14 -0.04 3.23 3.29 3he6A1 TRP 192 HB3 -0.00 0.08 -0.08 -0.04 3.23 3.18 3he6A1 TRP 192 HD1 -0.13 0.20 -0.14 -0.04 7.22 7.11 3he6A1 TRP 192 HE1 -0.60 -0.00 -0.11 -0.04 10.20 9.45 3he6A1 TRP 192 HE3 0.06 -0.02 -0.37 -0.04 7.59 7.21 3he6A1 TRP 192 HZ2 -0.08 -0.01 -0.09 -0.04 7.44 7.22 3he6A1 TRP 192 HZ3 0.15 0.05 -0.13 -0.04 7.13 7.16 3he6A1 TRP 192 HH2 0.17 -0.02 -0.12 -0.04 7.19 7.18 3he6A1 LEU 193 H 0.13 0.11 0.15 -0.55 8.37 8.21 3he6A1 LEU 193 HA 0.17 0.35 1.07 -0.75 4.35 5.18 3he6A1 LEU 193 HB2 -0.22 -0.03 0.01 -0.04 1.64 1.36 3he6A1 LEU 193 HB3 0.32 0.00 0.14 -0.04 1.64 2.06 3he6A1 LEU 193 HG -0.01 -0.07 -0.11 -0.04 1.64 1.40 3he6A1 LEU 193 HD13 0.05 -0.02 -0.26 -0.04 0.93 0.67 3he6A1 LEU 193 HD23 0.06 0.01 -0.11 -0.04 0.89 0.81 3he6A1 SER 194 H 0.36 0.44 0.38 -0.55 8.46 9.09 3he6A1 SER 194 HA 0.31 0.01 0.32 -0.75 4.49 4.38 3he6A1 SER 194 HB2 0.30 0.01 0.18 -0.04 3.95 4.40 3he6A1 SER 194 HB3 0.31 0.29 0.18 -0.04 3.93 4.67 3he6A1 SER 195 H 0.31 0.28 0.22 -0.55 8.46 8.72 3he6A1 SER 195 HA 0.20 0.20 0.98 -0.75 4.49 5.12 3he6A1 SER 195 HB2 0.14 0.08 -0.03 -0.04 3.95 4.10 3he6A1 SER 195 HB3 0.30 -0.07 -0.12 -0.04 3.93 4.00 3he6A1 VAL 196 H 0.11 0.72 0.35 -0.55 8.24 8.88 3he6A1 VAL 196 HA 0.17 0.18 0.88 -0.75 4.13 4.60 3he6A1 VAL 196 HB 0.14 0.15 0.07 -0.04 2.12 2.44 3he6A1 VAL 196 HG13 0.24 -0.01 -0.10 -0.04 0.97 1.06 3he6A1 VAL 196 HG23 0.11 -0.03 -0.07 -0.04 0.95 0.92 3he6A1 PRO 197 HA 0.03 0.01 0.65 -0.51 4.44 4.62 3he6A1 PRO 197 HB2 0.05 0.07 0.05 -0.04 2.28 2.41 3he6A1 PRO 197 HB3 0.01 0.03 0.14 -0.04 2.02 2.15 3he6A1 PRO 197 HG2 0.03 0.05 0.10 -0.04 2.03 2.18 3he6A1 PRO 197 HG3 0.00 0.00 0.12 -0.04 2.03 2.11 3he6A1 PRO 197 HD2 0.13 0.15 0.25 -0.04 3.68 4.16 3he6A1 PRO 197 HD3 0.09 0.12 0.19 -0.04 3.65 4.01 3he6A1 SER 198 H 0.03 0.34 0.27 -0.55 8.46 8.55 3he6A1 SER 198 HA 0.01 0.12 0.64 -0.75 4.49 4.51 3he6A1 SER 198 HB2 0.03 -0.06 -0.25 -0.04 3.95 3.63 3he6A1 SER 198 HB3 0.05 0.16 -0.07 -0.04 3.93 4.03 3he6A1 SER 199 H -0.02 0.10 0.10 -0.55 8.46 8.10 3he6A1 SER 199 HA -0.00 0.18 0.59 -0.75 4.49 4.51 3he6A1 SER 199 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 3he6A1 SER 199 HB3 -0.01 0.05 0.07 -0.04 3.93 3.99 3he6A1 ALA 200 H -0.05 -0.04 -0.18 -0.55 8.40 7.58 3he6A1 ALA 200 HA -0.06 0.15 0.71 -0.75 4.34 4.38 3he6A1 ALA 200 HB3 -0.30 0.01 -0.03 -0.04 1.41 1.05 3he6A1 HIS 201 H 0.07 0.13 0.10 -0.55 8.41 8.17 3he6A1 HIS 201 HA 0.00 0.04 0.38 -0.75 4.63 4.30 3he6A1 HIS 201 HB2 -0.02 0.03 0.15 -0.04 3.26 3.38 3he6A1 HIS 201 HB3 -0.01 -0.01 0.14 -0.04 3.20 3.29 3he6A1 HIS 201 HD2 0.02 0.02 -0.29 -0.04 6.97 6.67 3he6A1 HIS 201 HE1 0.00 0.00 0.00 -0.04 7.75 7.71 3he6A1 GLY 202 H -0.02 0.17 0.24 -0.55 8.43 8.28 3he6A1 GLY 202 HA2 0.06 0.01 0.37 -0.51 4.01 3.94 3he6A1 GLY 202 HA3 0.18 0.06 0.37 -0.51 4.01 4.11 3he6A1 HIS 203 H 0.18 0.42 -0.19 -0.55 8.41 8.27 3he6A1 HIS 203 HA -0.04 -0.01 1.00 -0.75 4.63 4.82 3he6A1 HIS 203 HB2 -0.02 0.02 -0.07 -0.04 3.26 3.15 3he6A1 HIS 203 HB3 -0.05 0.00 -0.09 -0.04 3.20 3.02 3he6A1 HIS 203 HD2 -0.05 -0.00 -0.22 -0.04 6.97 6.65 3he6A1 HIS 203 HE1 -0.01 0.03 -0.08 -0.04 7.75 7.64 3he6A1 ARG 204 H -0.06 0.90 0.36 -0.55 8.46 9.11 3he6A1 ARG 204 HA -0.00 0.15 1.03 -0.75 4.34 4.77 3he6A1 ARG 204 HB2 -0.13 -0.04 0.04 -0.04 1.90 1.72 3he6A1 ARG 204 HB3 -0.08 0.03 -0.10 -0.04 1.80 1.61 3he6A1 ARG 204 HG2 -0.01 0.09 -0.28 -0.04 1.67 1.43 3he6A1 ARG 204 HG3 -0.05 -0.11 -0.10 -0.04 1.67 1.37 3he6A1 ARG 204 HD2 0.05 -0.04 -0.11 -0.04 3.22 3.08 3he6A1 ARG 204 HD3 0.04 0.08 -0.14 -0.04 3.22 3.15 3he6A1 GLN 205 H 0.00 0.59 0.18 -0.55 8.47 8.70 3he6A1 GLN 205 HA -0.10 0.16 0.99 -0.75 4.36 4.66 3he6A1 GLN 205 HB2 -0.02 -0.10 -0.00 -0.04 2.15 1.99 3he6A1 GLN 205 HB3 0.02 0.10 0.04 -0.04 2.02 2.14 3he6A1 GLN 205 HG2 -0.01 0.03 -0.31 -0.04 2.40 2.07 3he6A1 GLN 205 HG3 -0.06 -0.05 -0.15 -0.04 2.39 2.10 3he6A1 GLN 205 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 3he6A1 GLN 205 HE22 -0.00 -0.01 -0.12 -0.04 7.69 7.52 3he6A1 LEU 206 H -0.23 0.72 0.36 -0.55 8.37 8.67 3he6A1 LEU 206 HA 0.04 0.12 0.83 -0.75 4.35 4.59 3he6A1 LEU 206 HB2 -0.70 0.11 0.21 -0.04 1.64 1.22 3he6A1 LEU 206 HB3 -0.51 0.01 -0.03 -0.04 1.64 1.07 3he6A1 LEU 206 HG -0.10 -0.01 -0.06 -0.04 1.64 1.43 3he6A1 LEU 206 HD13 -0.26 0.02 -0.28 -0.04 0.93 0.37 3he6A1 LEU 206 HD23 -0.80 -0.02 -0.05 -0.04 0.89 -0.02 3he6A1 VAL 207 H 0.24 0.90 0.49 -0.55 8.24 9.32 3he6A1 VAL 207 HA 0.10 0.17 0.96 -0.75 4.13 4.61 3he6A1 VAL 207 HB 0.07 -0.01 -0.03 -0.04 2.12 2.11 3he6A1 VAL 207 HG13 -0.49 -0.01 -0.21 -0.04 0.97 0.22 3he6A1 VAL 207 HG23 0.09 0.01 -0.25 -0.04 0.95 0.77 3he6A1 CYS 208 H 0.07 0.55 0.20 -0.55 8.50 8.78 3he6A1 CYS 208 HA -0.08 0.21 1.00 -0.75 4.58 4.95 3he6A1 CYS 208 HB2 -0.54 -0.04 -0.02 -0.04 2.97 2.34 3he6A1 CYS 208 HB3 -0.37 -0.03 0.21 -0.04 2.97 2.74 3he6A1 HIS 209 H -0.32 0.67 0.22 -0.55 8.41 8.44 3he6A1 HIS 209 HA -0.58 0.07 0.63 -0.75 4.63 4.00 3he6A1 HIS 209 HB2 -2.90 -0.04 0.13 -0.04 3.26 0.42 3he6A1 HIS 209 HB3 -1.31 0.02 -0.02 -0.04 3.20 1.84 3he6A1 HIS 209 HD2 -0.44 0.19 -0.17 -0.04 6.97 6.50 3he6A1 HIS 209 HE1 0.13 0.00 -0.13 -0.04 7.75 7.70 3he6A1 VAL 210 H -0.54 0.79 0.48 -0.55 8.24 8.43 3he6A1 VAL 210 HA -0.14 0.18 0.92 -0.75 4.13 4.33 3he6A1 VAL 210 HB -0.35 -0.05 0.06 -0.04 2.12 1.74 3he6A1 VAL 210 HG13 -0.31 -0.01 -0.18 -0.04 0.97 0.43 3he6A1 VAL 210 HG23 -0.36 0.02 -0.20 -0.04 0.95 0.37 3he6A1 SER 211 H 0.21 0.46 0.25 -0.55 8.46 8.83 3he6A1 SER 211 HA 0.49 0.21 1.17 -0.75 4.49 5.61 3he6A1 SER 211 HB2 0.73 -0.03 -0.25 -0.04 3.95 4.36 3he6A1 SER 211 HB3 0.58 0.05 0.01 -0.04 3.93 4.53 3he6A1 GLY 212 H 0.32 0.46 0.25 -0.55 8.43 8.92 3he6A1 GLY 212 HA2 0.14 -0.08 0.26 -0.51 4.01 3.82 3he6A1 GLY 212 HA3 0.19 0.07 0.32 -0.51 4.01 4.08 3he6A1 PHE 213 H 0.23 0.18 0.05 -0.55 8.34 8.25 3he6A1 PHE 213 HA 0.08 0.37 0.75 -0.75 4.62 5.07 3he6A1 PHE 213 HB2 -0.55 0.10 -0.04 -0.04 3.15 2.62 3he6A1 PHE 213 HB3 -0.14 -0.07 -0.20 -0.04 3.06 2.61 3he6A1 PHE 213 HD2 -0.01 0.08 -0.28 -0.04 7.28 7.04 3he6A1 PHE 213 HE2 0.15 0.16 -0.27 -0.04 7.38 7.38 3he6A1 PHE 213 HZ 0.08 -0.02 -0.24 -0.04 7.32 7.11 3he6A1 TYR 214 H 0.37 0.47 0.25 -0.55 8.29 8.83 3he6A1 TYR 214 HA 0.31 -0.00 0.36 -0.75 4.56 4.47 3he6A1 TYR 214 HB2 0.10 0.03 -0.11 -0.04 3.06 3.04 3he6A1 TYR 214 HB3 0.15 -0.04 -0.03 -0.04 2.98 3.02 3he6A1 TYR 214 HD2 0.15 0.11 -0.09 -0.04 7.15 7.27 3he6A1 TYR 214 HE2 0.22 0.07 0.03 -0.04 6.85 7.13 3he6A1 PRO 215 HA -1.05 0.08 0.35 -0.51 4.44 3.31 3he6A1 PRO 215 HB2 -0.08 -0.01 0.00 -0.04 2.28 2.15 3he6A1 PRO 215 HB3 -0.27 0.04 0.16 -0.04 2.02 1.91 3he6A1 PRO 215 HG2 -0.02 -0.03 0.10 -0.04 2.03 2.04 3he6A1 PRO 215 HG3 0.00 0.24 0.11 -0.04 2.03 2.34 3he6A1 PRO 215 HD2 0.09 -0.05 0.14 -0.04 3.68 3.82 3he6A1 PRO 215 HD3 0.16 0.23 0.76 -0.04 3.65 4.76 3he6A1 LYS 216 H -0.23 0.09 0.12 -0.55 8.42 7.84 3he6A1 LYS 216 HA -0.32 0.07 0.16 -0.75 4.32 3.47 3he6A1 LYS 216 HB2 -0.46 -0.02 0.10 -0.04 1.87 1.45 3he6A1 LYS 216 HB3 -0.46 0.02 0.07 -0.04 1.79 1.37 3he6A1 LYS 216 HG2 -1.45 -0.02 -0.13 -0.04 1.46 -0.18 3he6A1 LYS 216 HG3 -2.03 -0.00 -0.02 -0.04 1.46 -0.64 3he6A1 LYS 216 HD2 -1.24 0.01 -0.03 -0.04 1.69 0.39 3he6A1 LYS 216 HD3 -0.72 -0.01 -0.02 -0.04 1.68 0.89 3he6A1 LYS 216 HE2 -1.74 -0.02 -0.03 -0.04 2.99 1.16 3he6A1 LYS 216 HE3 -1.54 0.02 -0.02 -0.04 2.99 1.40 3he6A1 PRO 217 HA 0.01 0.01 0.47 -0.51 4.44 4.42 3he6A1 PRO 217 HB2 0.01 -0.01 0.00 -0.04 2.28 2.25 3he6A1 PRO 217 HB3 -0.01 0.02 0.05 -0.04 2.02 2.04 3he6A1 PRO 217 HG2 -0.08 0.05 0.04 -0.04 2.03 1.99 3he6A1 PRO 217 HG3 -0.13 0.04 0.06 -0.04 2.03 1.95 3he6A1 PRO 217 HD2 -0.06 0.07 -0.09 -0.04 3.68 3.56 3he6A1 PRO 217 HD3 -0.19 0.02 0.14 -0.04 3.65 3.58 3he6A1 VAL 218 H 0.19 0.22 0.25 -0.55 8.24 8.35 3he6A1 VAL 218 HA 0.21 0.11 0.68 -0.75 4.13 4.38 3he6A1 VAL 218 HB 0.19 0.21 -0.36 -0.04 2.12 2.12 3he6A1 VAL 218 HG13 -0.05 -0.03 -0.19 -0.04 0.97 0.66 3he6A1 VAL 218 HG23 -0.34 -0.04 -0.08 -0.04 0.95 0.45 3he6A1 TRP 219 H 0.18 0.68 0.27 -0.55 7.97 8.54 3he6A1 TRP 219 HA -0.07 0.16 0.98 -0.75 4.62 4.93 3he6A1 TRP 219 HB2 -0.04 0.00 -0.07 -0.04 3.23 3.08 3he6A1 TRP 219 HB3 -0.06 -0.09 0.23 -0.04 3.23 3.27 3he6A1 TRP 219 HD1 -0.04 0.02 -0.01 -0.04 7.22 7.15 3he6A1 TRP 219 HE1 -0.03 -0.00 -0.05 -0.04 10.20 10.08 3he6A1 TRP 219 HE3 -0.09 -0.15 -0.11 -0.04 7.59 7.20 3he6A1 TRP 219 HZ2 -0.03 -0.00 -0.07 -0.04 7.44 7.29 3he6A1 TRP 219 HZ3 -0.08 -0.03 -0.15 -0.04 7.13 6.82 3he6A1 TRP 219 HH2 -0.04 -0.01 -0.10 -0.04 7.19 7.00 3he6A1 VAL 220 H -0.52 0.26 0.12 -0.55 8.24 7.55 3he6A1 VAL 220 HA -0.42 0.36 1.12 -0.75 4.13 4.44 3he6A1 VAL 220 HB -0.42 -0.02 -0.00 -0.04 2.12 1.64 3he6A1 VAL 220 HG13 -0.44 -0.00 -0.15 -0.04 0.97 0.34 3he6A1 VAL 220 HG23 -0.35 0.01 -0.25 -0.04 0.95 0.31 3he6A1 MET 221 H -0.61 0.53 0.31 -0.55 8.47 8.15 3he6A1 MET 221 HA -0.45 0.14 0.72 -0.75 4.52 4.18 3he6A1 MET 221 HB2 -1.30 -0.00 -0.08 -0.04 2.15 0.73 3he6A1 MET 221 HB3 -0.28 0.02 -0.11 -0.04 2.03 1.62 3he6A1 MET 221 HG2 -0.97 0.15 -0.13 -0.04 2.63 1.65 3he6A1 MET 221 HG3 -0.55 -0.03 -0.08 -0.04 2.56 1.85 3he6A1 MET 221 HE3 -0.06 0.00 -0.00 -0.04 2.10 2.00 3he6A1 TRP 222 H 0.05 0.19 0.16 -0.55 7.97 7.82 3he6A1 TRP 222 HA -0.08 0.27 0.99 -0.75 4.62 5.05 3he6A1 TRP 222 HB2 -0.09 -0.04 0.12 -0.04 3.23 3.19 3he6A1 TRP 222 HB3 -0.05 0.03 -0.03 -0.04 3.23 3.14 3he6A1 TRP 222 HD1 -0.13 0.01 -0.26 -0.04 7.22 6.80 3he6A1 TRP 222 HE1 -0.11 0.37 -0.32 -0.04 10.20 10.09 3he6A1 TRP 222 HE3 -0.00 0.00 -0.18 -0.04 7.59 7.37 3he6A1 TRP 222 HZ2 -0.02 -0.02 -0.53 -0.04 7.44 6.83 3he6A1 TRP 222 HZ3 0.17 -0.02 -0.24 -0.04 7.13 7.00 3he6A1 TRP 222 HH2 0.22 -0.02 -0.17 -0.04 7.19 7.17 3he6A1 MET 223 H 0.15 0.84 0.42 -0.55 8.47 9.33 3he6A1 MET 223 HA 0.11 0.13 0.89 -0.75 4.52 4.90 3he6A1 MET 223 HB2 0.07 -0.06 -0.04 -0.04 2.15 2.08 3he6A1 MET 223 HB3 0.09 0.07 -0.20 -0.04 2.03 1.95 3he6A1 MET 223 HG2 0.00 0.02 -0.31 -0.04 2.63 2.30 3he6A1 MET 223 HG3 0.07 0.00 -0.16 -0.04 2.56 2.43 3he6A1 MET 223 HE3 0.13 0.03 -0.15 -0.04 2.10 2.07 3he6A1 ARG 224 H 0.09 0.62 -0.10 -0.55 8.46 8.52 3he6A1 ARG 224 HA 0.11 0.28 0.54 -0.75 4.34 4.52 3he6A1 ARG 224 HB2 0.06 0.06 0.16 -0.04 1.90 2.14 3he6A1 ARG 224 HB3 0.06 -0.07 0.21 -0.04 1.80 1.97 3he6A1 ARG 224 HG2 0.08 0.19 0.12 -0.04 1.67 2.02 3he6A1 ARG 224 HG3 0.05 -0.06 -0.08 -0.04 1.67 1.53 3he6A1 ARG 224 HD2 0.02 -0.06 -0.00 -0.04 3.22 3.13 3he6A1 ARG 224 HD3 0.04 -0.04 0.03 -0.04 3.22 3.20 3he6A1 GLY 225 H 0.12 0.16 -0.25 -0.55 8.43 7.92 3he6A1 GLY 225 HA2 0.11 0.03 0.27 -0.51 4.01 3.91 3he6A1 GLY 225 HA3 0.08 0.04 0.44 -0.51 4.01 4.07 3he6A1 ASP 226 H 0.06 0.27 0.26 -0.55 8.40 8.44 3he6A1 ASP 226 HA 0.05 0.12 0.60 -0.75 4.63 4.64 3he6A1 ASP 226 HB2 0.04 -0.07 0.22 -0.04 2.71 2.86 3he6A1 ASP 226 HB3 0.03 0.00 0.05 -0.04 2.70 2.74 3he6A1 GLN 227 H 0.05 0.16 0.06 -0.55 8.47 8.19 3he6A1 GLN 227 HA 0.06 0.05 0.27 -0.75 4.36 3.98 3he6A1 GLN 227 HB2 0.04 -0.03 0.14 -0.04 2.15 2.26 3he6A1 GLN 227 HB3 0.04 -0.01 0.02 -0.04 2.02 2.03 3he6A1 GLN 227 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 3he6A1 GLN 227 HG3 0.03 -0.02 0.00 -0.04 2.39 2.36 3he6A1 GLN 227 HE21 0.05 0.13 0.06 -0.04 6.97 7.17 3he6A1 GLN 227 HE22 0.05 -0.08 0.06 -0.04 7.69 7.67 3he6A1 GLU 228 H 0.09 0.15 0.19 -0.55 8.60 8.48 3he6A1 GLU 228 HA 0.10 0.07 0.77 -0.75 4.29 4.47 3he6A1 GLU 228 HB2 0.08 0.06 -0.03 -0.04 2.09 2.17 3he6A1 GLU 228 HB3 0.18 0.02 0.03 -0.04 1.99 2.18 3he6A1 GLU 228 HG2 0.13 -0.00 0.12 -0.04 2.34 2.55 3he6A1 GLU 228 HG3 0.10 -0.04 0.07 -0.04 2.34 2.43 3he6A1 GLN 229 H 0.10 0.88 0.36 -0.55 8.47 9.26 3he6A1 GLN 229 HA 0.04 -0.01 0.29 -0.75 4.36 3.93 3he6A1 GLN 229 HB2 0.11 -0.03 0.12 -0.04 2.15 2.31 3he6A1 GLN 229 HB3 0.01 -0.11 -0.01 -0.04 2.02 1.87 3he6A1 GLN 229 HG2 0.13 0.12 -0.33 -0.04 2.40 2.29 3he6A1 GLN 229 HG3 0.05 -0.02 -0.15 -0.04 2.39 2.23 3he6A1 GLN 229 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3he6A1 GLN 229 HE22 -0.04 -0.01 -0.09 -0.04 7.69 7.52 3he6A1 GLN 230 H 0.01 0.13 0.21 -0.55 8.47 8.27 3he6A1 GLN 230 HA 0.01 0.18 0.48 -0.75 4.36 4.28 3he6A1 GLN 230 HB2 0.01 -0.04 0.12 -0.04 2.15 2.19 3he6A1 GLN 230 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 3he6A1 GLN 230 HG2 0.02 0.04 0.10 -0.04 2.40 2.51 3he6A1 GLN 230 HG3 0.02 -0.02 0.05 -0.04 2.39 2.40 3he6A1 GLN 230 HE21 0.02 0.01 0.03 -0.04 6.97 6.99 3he6A1 GLN 230 HE22 0.02 -0.03 0.05 -0.04 7.69 7.69 3he6A1 GLY 231 H -0.01 0.01 -0.19 -0.55 8.43 7.70 3he6A1 GLY 231 HA2 -0.01 0.19 0.67 -0.51 4.01 4.35 3he6A1 GLY 231 HA3 -0.03 -0.02 0.34 -0.51 4.01 3.78 3he6A1 THR 232 H 0.01 0.24 -0.50 -0.55 8.28 7.49 3he6A1 THR 232 HA 0.06 0.18 0.65 -0.75 4.39 4.52 3he6A1 THR 232 HB -0.01 0.10 0.17 -0.04 4.32 4.54 3he6A1 THR 232 HG23 0.06 -0.02 -0.15 -0.04 1.22 1.07 3he6A1 HIS 233 H 0.10 0.67 0.41 -0.55 8.41 9.05 3he6A1 HIS 233 HA -0.05 0.17 0.96 -0.75 4.63 4.96 3he6A1 HIS 233 HB2 -0.04 0.03 -0.01 -0.04 3.26 3.20 3he6A1 HIS 233 HB3 -0.04 -0.06 0.14 -0.04 3.20 3.20 3he6A1 HIS 233 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.90 3he6A1 HIS 233 HE1 -0.04 -0.10 -0.13 -0.04 7.75 7.44 3he6A1 ARG 234 H -0.46 0.19 0.20 -0.55 8.46 7.84 3he6A1 ARG 234 HA -0.33 0.09 0.89 -0.75 4.34 4.24 3he6A1 ARG 234 HB2 -0.26 -0.01 0.12 -0.04 1.90 1.71 3he6A1 ARG 234 HB3 -0.29 -0.02 0.18 -0.04 1.80 1.64 3he6A1 ARG 234 HG2 -0.36 0.23 -0.02 -0.04 1.67 1.48 3he6A1 ARG 234 HG3 -0.33 -0.06 0.04 -0.04 1.67 1.28 3he6A1 ARG 234 HD2 -0.14 -0.04 0.05 -0.04 3.22 3.04 3he6A1 ARG 234 HD3 -0.14 0.02 0.00 -0.04 3.22 3.06 3he6A1 GLY 235 H -0.28 0.49 0.33 -0.55 8.43 8.43 3he6A1 GLY 235 HA2 -0.07 0.06 0.59 -0.51 4.01 4.09 3he6A1 GLY 235 HA3 -0.10 0.00 0.42 -0.51 4.01 3.82 3he6A1 ASP 236 H -0.00 0.06 0.14 -0.55 8.40 8.05 3he6A1 ASP 236 HA -0.00 0.10 0.60 -0.75 4.63 4.57 3he6A1 ASP 236 HB2 0.07 -0.02 0.01 -0.04 2.71 2.73 3he6A1 ASP 236 HB3 0.08 0.08 0.01 -0.04 2.70 2.83 3he6A1 PHE 237 H 0.22 0.10 0.15 -0.55 8.34 8.26 3he6A1 PHE 237 HA 0.06 0.19 0.71 -0.75 4.62 4.83 3he6A1 PHE 237 HB2 -0.25 -0.06 0.19 -0.04 3.15 2.99 3he6A1 PHE 237 HB3 -0.48 0.02 -0.01 -0.04 3.06 2.54 3he6A1 PHE 237 HD2 -0.23 -0.03 0.01 -0.04 7.28 6.99 3he6A1 PHE 237 HE2 0.03 0.09 -0.01 -0.04 7.38 7.45 3he6A1 PHE 237 HZ -0.07 -0.02 0.01 -0.04 7.32 7.20 3he6A1 LEU 238 H 0.34 0.80 0.43 -0.55 8.37 9.39 3he6A1 LEU 238 HA 0.33 0.16 0.82 -0.75 4.35 4.90 3he6A1 LEU 238 HB2 0.43 -0.06 0.06 -0.04 1.64 2.04 3he6A1 LEU 238 HB3 0.21 0.03 0.06 -0.04 1.64 1.89 3he6A1 LEU 238 HG 0.23 0.23 -0.08 -0.04 1.64 1.97 3he6A1 LEU 238 HD13 0.28 -0.03 -0.05 -0.04 0.93 1.09 3he6A1 LEU 238 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.84 3he6A1 PRO 239 HA -0.34 0.18 0.73 -0.51 4.44 4.50 3he6A1 PRO 239 HB2 -0.19 0.11 -0.01 -0.04 2.28 2.14 3he6A1 PRO 239 HB3 -0.34 0.03 0.07 -0.04 2.02 1.74 3he6A1 PRO 239 HG2 0.02 -0.01 0.03 -0.04 2.03 2.02 3he6A1 PRO 239 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 3he6A1 PRO 239 HD2 0.12 0.04 0.20 -0.04 3.68 4.01 3he6A1 PRO 239 HD3 0.22 0.17 0.24 -0.04 3.65 4.24 3he6A1 ASN 240 H -0.26 0.74 0.31 -0.55 8.53 8.78 3he6A1 ASN 240 HA -0.04 0.18 0.79 -0.75 4.76 4.94 3he6A1 ASN 240 HB2 -0.09 -0.01 -0.02 -0.04 2.88 2.73 3he6A1 ASN 240 HB3 -0.04 -0.15 0.03 -0.04 2.79 2.60 3he6A1 ASN 240 HD21 0.20 -0.03 -0.13 -0.04 7.03 7.03 3he6A1 ASN 240 HD22 0.06 -0.08 -0.31 -0.04 7.74 7.37 3he6A1 ALA 241 H -0.04 0.17 0.11 -0.55 8.40 8.09 3he6A1 ALA 241 HA -0.04 0.14 0.42 -0.75 4.34 4.10 3he6A1 ALA 241 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 3he6A1 ASP 242 H -0.06 0.00 -0.35 -0.55 8.40 7.45 3he6A1 ASP 242 HA -0.06 0.23 0.66 -0.75 4.63 4.71 3he6A1 ASP 242 HB2 -0.04 0.07 0.13 -0.04 2.71 2.83 3he6A1 ASP 242 HB3 -0.04 -0.00 -0.01 -0.04 2.70 2.61 3he6A1 GLU 243 H -0.13 0.28 -0.47 -0.55 8.60 7.74 3he6A1 GLU 243 HA -0.23 0.08 0.29 -0.75 4.29 3.68 3he6A1 GLU 243 HB2 -0.13 0.02 -0.30 -0.04 2.09 1.63 3he6A1 GLU 243 HB3 -0.24 0.03 0.24 -0.04 1.99 1.97 3he6A1 GLU 243 HG2 -0.01 0.08 0.11 -0.04 2.34 2.48 3he6A1 GLU 243 HG3 -0.05 0.01 0.06 -0.04 2.34 2.31 3he6A1 THR 244 H -0.20 -0.09 -0.24 -0.55 8.28 7.20 3he6A1 THR 244 HA -0.08 0.34 0.62 -0.75 4.39 4.52 3he6A1 THR 244 HB 0.04 -0.14 -0.14 -0.04 4.32 4.04 3he6A1 THR 244 HG23 0.03 0.07 -0.33 -0.04 1.22 0.95 3he6A1 TRP 245 H -0.13 0.35 0.23 -0.55 7.97 7.87 3he6A1 TRP 245 HA -0.05 0.23 1.01 -0.75 4.62 5.06 3he6A1 TRP 245 HB2 -1.53 0.10 0.02 -0.04 3.23 1.78 3he6A1 TRP 245 HB3 -0.37 0.00 -0.02 -0.04 3.23 2.81 3he6A1 TRP 245 HD1 -0.17 0.15 -0.13 -0.04 7.22 7.02 3he6A1 TRP 245 HE1 0.05 -0.05 -0.06 -0.04 10.20 10.10 3he6A1 TRP 245 HE3 0.11 0.13 -0.39 -0.04 7.59 7.40 3he6A1 TRP 245 HZ2 -0.01 -0.03 -0.03 -0.04 7.44 7.34 3he6A1 TRP 245 HZ3 0.05 0.10 -0.26 -0.04 7.13 6.98 3he6A1 TRP 245 HH2 -0.07 -0.02 -0.05 -0.04 7.19 7.01 3he6A1 TYR 246 H 0.53 0.68 0.35 -0.55 8.29 9.31 3he6A1 TYR 246 HA 0.36 0.22 1.01 -0.75 4.56 5.39 3he6A1 TYR 246 HB2 0.18 -0.08 -0.09 -0.04 3.06 3.02 3he6A1 TYR 246 HB3 0.18 0.03 0.02 -0.04 2.98 3.17 3he6A1 TYR 246 HD2 0.16 -0.05 -0.10 -0.04 7.15 7.12 3he6A1 TYR 246 HE2 0.01 -0.04 -0.15 -0.04 6.85 6.63 3he6A1 LEU 247 H -0.32 0.80 0.38 -0.55 8.37 8.68 3he6A1 LEU 247 HA -0.35 0.20 0.76 -0.75 4.35 4.21 3he6A1 LEU 247 HB2 -0.23 0.01 -0.20 -0.04 1.64 1.18 3he6A1 LEU 247 HB3 -0.35 -0.04 -0.05 -0.04 1.64 1.16 3he6A1 LEU 247 HG -0.44 -0.01 -0.09 -0.04 1.64 1.07 3he6A1 LEU 247 HD13 -1.10 0.06 -0.20 -0.04 0.93 -0.35 3he6A1 LEU 247 HD23 -0.46 -0.01 -0.14 -0.04 0.89 0.23 3he6A1 GLN 248 H -0.35 0.22 0.16 -0.55 8.47 7.96 3he6A1 GLN 248 HA -0.43 0.37 0.78 -0.75 4.36 4.32 3he6A1 GLN 248 HB2 -0.39 -0.02 -0.11 -0.04 2.15 1.59 3he6A1 GLN 248 HB3 -0.45 0.01 -0.06 -0.04 2.02 1.48 3he6A1 GLN 248 HG2 -0.14 -0.04 0.06 -0.04 2.40 2.25 3he6A1 GLN 248 HG3 -0.11 -0.01 -0.13 -0.04 2.39 2.09 3he6A1 GLN 248 HE21 0.07 0.02 -0.09 -0.04 6.97 6.93 3he6A1 GLN 248 HE22 0.01 -0.02 -0.09 -0.04 7.69 7.55 3he6A1 ALA 249 H -0.25 0.45 0.21 -0.55 8.40 8.27 3he6A1 ALA 249 HA -0.13 0.34 1.06 -0.75 4.34 4.85 3he6A1 ALA 249 HB3 -0.22 -0.01 -0.05 -0.04 1.41 1.09 3he6A1 THR 250 H 0.08 0.65 0.34 -0.55 8.28 8.79 3he6A1 THR 250 HA 0.17 0.37 1.16 -0.75 4.39 5.34 3he6A1 THR 250 HB -0.00 -0.01 0.02 -0.04 4.32 4.28 3he6A1 THR 250 HG23 0.02 -0.01 -0.20 -0.04 1.22 0.99 3he6A1 LEU 251 H -0.26 0.52 0.31 -0.55 8.37 8.39 3he6A1 LEU 251 HA -0.20 0.22 0.78 -0.75 4.35 4.40 3he6A1 LEU 251 HB2 -0.76 0.03 -0.20 -0.04 1.64 0.67 3he6A1 LEU 251 HB3 -1.42 -0.03 0.02 -0.04 1.64 0.17 3he6A1 LEU 251 HG -0.40 0.04 -0.43 -0.04 1.64 0.80 3he6A1 LEU 251 HD13 -0.13 0.01 -0.16 -0.04 0.93 0.61 3he6A1 LEU 251 HD23 -0.50 -0.01 -0.13 -0.04 0.89 0.21 3he6A1 ASP 252 H -0.13 0.27 0.14 -0.55 8.40 8.13 3he6A1 ASP 252 HA -0.12 0.22 0.91 -0.75 4.63 4.88 3he6A1 ASP 252 HB2 -0.06 -0.01 0.05 -0.04 2.71 2.66 3he6A1 ASP 252 HB3 -0.05 0.02 0.16 -0.04 2.70 2.79 3he6A1 VAL 253 H -0.17 0.72 0.37 -0.55 8.24 8.62 3he6A1 VAL 253 HA -0.16 0.16 0.79 -0.75 4.13 4.17 3he6A1 VAL 253 HB -0.23 0.03 -0.11 -0.04 2.12 1.77 3he6A1 VAL 253 HG13 -0.23 0.02 -0.20 -0.04 0.97 0.52 3he6A1 VAL 253 HG23 -0.34 -0.00 -0.13 -0.04 0.95 0.43 3he6A1 GLU 254 H -0.26 0.18 0.10 -0.55 8.60 8.07 3he6A1 GLU 254 HA -0.68 0.03 0.67 -0.75 4.29 3.56 3he6A1 GLU 254 HB2 -0.42 -0.03 0.11 -0.04 2.09 1.71 3he6A1 GLU 254 HB3 -0.24 0.03 0.06 -0.04 1.99 1.80 3he6A1 GLU 254 HG2 -0.20 0.10 -0.03 -0.04 2.34 2.16 3he6A1 GLU 254 HG3 -0.61 0.05 0.05 -0.04 2.34 1.79 3he6A1 ALA 255 H -0.18 0.42 0.36 -0.55 8.40 8.46 3he6A1 ALA 255 HA -0.14 -0.11 0.26 -0.75 4.34 3.60 3he6A1 ALA 255 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 3he6A1 GLY 256 H -0.15 0.01 0.18 -0.55 8.43 7.93 3he6A1 GLY 256 HA2 -0.07 -0.03 0.37 -0.51 4.01 3.76 3he6A1 GLY 256 HA3 -0.07 0.21 0.75 -0.51 4.01 4.39 3he6A1 GLU 257 H -0.20 0.14 -0.01 -0.55 8.60 7.98 3he6A1 GLU 257 HA -0.11 0.24 0.84 -0.75 4.29 4.51 3he6A1 GLU 257 HB2 -0.18 0.06 0.02 -0.04 2.09 1.96 3he6A1 GLU 257 HB3 -0.13 -0.02 0.14 -0.04 1.99 1.94 3he6A1 GLU 257 HG2 -0.08 0.02 -0.00 -0.04 2.34 2.23 3he6A1 GLU 257 HG3 -0.11 0.06 -0.39 -0.04 2.34 1.86 3he6A1 GLU 258 H -0.35 -0.04 -0.03 -0.55 8.60 7.64 3he6A1 GLU 258 HA -0.56 0.12 0.41 -0.75 4.29 3.51 3he6A1 GLU 258 HB2 -1.45 0.02 -0.03 -0.04 2.09 0.59 3he6A1 GLU 258 HB3 -2.19 0.02 0.01 -0.04 1.99 -0.20 3he6A1 GLU 258 HG2 -0.99 0.06 -0.04 -0.04 2.34 1.33 3he6A1 GLU 258 HG3 -0.60 0.03 -0.05 -0.04 2.34 1.68 3he6A1 ALA 259 H -0.15 0.01 -0.23 -0.55 8.40 7.48 3he6A1 ALA 259 HA 0.20 0.07 0.39 -0.75 4.34 4.24 3he6A1 ALA 259 HB3 0.07 0.02 0.04 -0.04 1.41 1.49 3he6A1 GLY 260 H 0.21 0.17 0.27 -0.55 8.43 8.54 3he6A1 GLY 260 HA2 0.15 -0.04 0.30 -0.51 4.01 3.91 3he6A1 GLY 260 HA3 0.09 0.15 0.67 -0.51 4.01 4.41 3he6A1 LEU 261 H 0.19 0.27 0.16 -0.55 8.37 8.44 3he6A1 LEU 261 HA 0.20 0.32 0.91 -0.75 4.35 5.03 3he6A1 LEU 261 HB2 0.11 0.03 0.15 -0.04 1.64 1.88 3he6A1 LEU 261 HB3 0.35 -0.08 0.05 -0.04 1.64 1.92 3he6A1 LEU 261 HG -0.03 0.08 -0.18 -0.04 1.64 1.46 3he6A1 LEU 261 HD13 -0.35 -0.04 -0.01 -0.04 0.93 0.49 3he6A1 LEU 261 HD23 0.02 0.00 -0.08 -0.04 0.89 0.80 3he6A1 ALA 262 H 0.30 0.47 0.33 -0.55 8.40 8.95 3he6A1 ALA 262 HA 0.12 0.20 0.90 -0.75 4.34 4.81 3he6A1 ALA 262 HB3 -0.10 -0.01 -0.16 -0.04 1.41 1.10 3he6A1 CYS 263 H -0.29 0.63 0.29 -0.55 8.50 8.58 3he6A1 CYS 263 HA -0.87 0.24 0.98 -0.75 4.58 4.18 3he6A1 CYS 263 HB2 -1.46 -0.03 0.03 -0.04 2.97 1.48 3he6A1 CYS 263 HB3 -0.50 -0.08 0.14 -0.04 2.97 2.48 3he6A1 ARG 264 H -0.38 0.73 0.37 -0.55 8.46 8.62 3he6A1 ARG 264 HA -0.13 0.34 1.11 -0.75 4.34 4.91 3he6A1 ARG 264 HB2 -0.02 -0.03 -0.15 -0.04 1.90 1.66 3he6A1 ARG 264 HB3 0.17 -0.04 0.06 -0.04 1.80 1.95 3he6A1 ARG 264 HG2 0.10 0.02 -0.20 -0.04 1.67 1.55 3he6A1 ARG 264 HG3 0.01 -0.02 -0.10 -0.04 1.67 1.51 3he6A1 ARG 264 HD2 0.18 0.00 -0.11 -0.04 3.22 3.25 3he6A1 ARG 264 HD3 0.32 -0.01 -0.15 -0.04 3.22 3.34 3he6A1 VAL 265 H -0.06 0.47 0.26 -0.55 8.24 8.36 3he6A1 VAL 265 HA -0.03 0.38 1.15 -0.75 4.13 4.87 3he6A1 VAL 265 HB -0.08 -0.08 0.15 -0.04 2.12 2.07 3he6A1 VAL 265 HG13 -0.16 -0.00 -0.24 -0.04 0.97 0.53 3he6A1 VAL 265 HG23 -0.23 0.00 -0.20 -0.04 0.95 0.48 3he6A1 LYS 266 H 0.31 0.88 0.36 -0.55 8.42 9.41 3he6A1 LYS 266 HA 0.07 0.12 0.88 -0.75 4.32 4.64 3he6A1 LYS 266 HB2 0.29 -0.00 0.17 -0.04 1.87 2.29 3he6A1 LYS 266 HB3 -0.01 0.01 -0.05 -0.04 1.79 1.70 3he6A1 LYS 266 HG2 -0.07 0.04 -0.06 -0.04 1.46 1.33 3he6A1 LYS 266 HG3 0.08 -0.03 -0.20 -0.04 1.46 1.26 3he6A1 LYS 266 HD2 -1.06 -0.01 -0.06 -0.04 1.69 0.52 3he6A1 LYS 266 HD3 -0.39 0.01 -0.06 -0.04 1.68 1.21 3he6A1 LYS 266 HE2 -0.59 -0.01 -0.09 -0.04 2.99 2.26 3he6A1 LYS 266 HE3 -0.65 -0.01 -0.06 -0.04 2.99 2.24 3he6A1 HIS 267 H 0.09 0.32 0.11 -0.55 8.41 8.39 3he6A1 HIS 267 HA 0.04 0.17 0.65 -0.75 4.63 4.73 3he6A1 HIS 267 HB2 -0.05 0.04 -0.18 -0.04 3.26 3.04 3he6A1 HIS 267 HB3 0.02 -0.01 -0.03 -0.04 3.20 3.13 3he6A1 HIS 267 HD2 0.14 0.37 0.19 -0.04 6.97 7.63 3he6A1 HIS 267 HE1 0.21 0.20 -0.11 -0.04 7.75 8.00 3he6A1 SER 268 H -0.59 0.30 0.11 -0.55 8.46 7.74 3he6A1 SER 268 HA -0.12 0.07 0.29 -0.75 4.49 3.97 3he6A1 SER 268 HB2 -0.12 0.03 0.07 -0.04 3.95 3.88 3he6A1 SER 268 HB3 -0.17 0.00 0.10 -0.04 3.93 3.82 3he6A1 SER 269 H -0.26 0.10 -0.40 -0.55 8.46 7.35 3he6A1 SER 269 HA 0.04 0.12 0.31 -0.75 4.49 4.20 3he6A1 SER 269 HB2 0.19 -0.03 -0.17 -0.04 3.95 3.90 3he6A1 SER 269 HB3 0.30 0.08 -0.02 -0.04 3.93 4.25 3he6A1 LEU 270 H 0.05 0.33 -0.33 -0.55 8.37 7.88 3he6A1 LEU 270 HA 0.06 0.14 0.66 -0.75 4.35 4.46 3he6A1 LEU 270 HB2 0.04 -0.01 -0.20 -0.04 1.64 1.43 3he6A1 LEU 270 HB3 0.04 0.15 0.04 -0.04 1.64 1.83 3he6A1 LEU 270 HG 0.15 -0.10 -0.05 -0.04 1.64 1.60 3he6A1 LEU 270 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 3he6A1 LEU 270 HD23 0.08 0.02 -0.06 -0.04 0.89 0.89 3he6A1 GLY 271 H 0.00 0.22 -0.12 -0.55 8.43 7.99 3he6A1 GLY 271 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 3he6A1 GLY 271 HA3 0.00 0.08 0.84 -0.51 4.01 4.42 3he6A1 GLY 272 H -0.01 0.17 0.09 -0.55 8.43 8.14 3he6A1 GLY 272 HA2 -0.03 0.17 0.67 -0.51 4.01 4.31 3he6A1 GLY 272 HA3 -0.02 0.00 0.29 -0.51 4.01 3.77 3he6A1 GLN 273 H 0.00 0.18 -0.30 -0.55 8.47 7.81 3he6A1 GLN 273 HA 0.00 0.09 0.63 -0.75 4.36 4.33 3he6A1 GLN 273 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 3he6A1 GLN 273 HB3 0.01 0.08 0.06 -0.04 2.02 2.12 3he6A1 GLN 273 HG2 0.01 0.02 -0.05 -0.04 2.40 2.33 3he6A1 GLN 273 HG3 0.00 -0.10 -0.05 -0.04 2.39 2.21 3he6A1 GLN 273 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3he6A1 GLN 273 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 3he6A1 ASP 274 H -0.00 0.17 0.16 -0.55 8.40 8.19 3he6A1 ASP 274 HA 0.01 0.15 0.41 -0.75 4.63 4.45 3he6A1 ASP 274 HB2 -0.01 -0.07 -0.05 -0.04 2.71 2.54 3he6A1 ASP 274 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.61 3he6A1 ILE 275 H -0.02 0.35 0.25 -0.55 8.25 8.29 3he6A1 ILE 275 HA -0.03 0.17 0.86 -0.75 4.18 4.42 3he6A1 ILE 275 HB -0.06 -0.07 0.18 -0.04 1.89 1.91 3he6A1 ILE 275 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 3he6A1 ILE 275 HG13 0.00 0.10 -0.04 -0.04 1.21 1.23 3he6A1 ILE 275 HG23 -0.04 -0.03 -0.12 -0.04 0.93 0.70 3he6A1 ILE 275 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 3he6A1 ILE 276 H -0.08 0.24 -0.03 -0.55 8.25 7.83 3he6A1 ILE 276 HA -0.21 0.43 1.07 -0.75 4.18 4.71 3he6A1 ILE 276 HB -0.14 -0.02 0.10 -0.04 1.89 1.79 3he6A1 ILE 276 HG12 -0.08 0.03 -0.14 -0.04 1.49 1.26 3he6A1 ILE 276 HG13 -0.06 -0.09 -0.42 -0.04 1.21 0.60 3he6A1 ILE 276 HG23 -0.61 -0.01 -0.21 -0.04 0.93 0.06 3he6A1 ILE 276 HD13 0.00 0.00 -0.08 -0.04 0.88 0.77 3he6A1 LEU 277 H -0.23 0.59 0.13 -0.55 8.37 8.31 3he6A1 LEU 277 HA -0.05 0.10 0.79 -0.75 4.35 4.43 3he6A1 LEU 277 HB2 -0.16 -0.01 0.10 -0.04 1.64 1.53 3he6A1 LEU 277 HB3 -0.02 -0.02 -0.08 -0.04 1.64 1.49 3he6A1 LEU 277 HG -0.06 -0.01 -0.19 -0.04 1.64 1.34 3he6A1 LEU 277 HD13 -0.01 0.02 -0.33 -0.04 0.93 0.57 3he6A1 LEU 277 HD23 0.08 0.02 -0.05 -0.04 0.89 0.91 3he6A1 TYR 278 H 0.20 0.17 0.17 -0.55 8.29 8.28 3he6A1 TYR 278 HA 0.20 0.25 0.90 -0.75 4.56 5.16 3he6A1 TYR 278 HB2 0.12 -0.07 0.06 -0.04 3.06 3.13 3he6A1 TYR 278 HB3 0.17 0.03 -0.09 -0.04 2.98 3.05 3he6A1 TYR 278 HD2 0.08 0.02 -0.06 -0.04 7.15 7.16 3he6A1 TYR 278 HE2 0.04 0.01 -0.07 -0.04 6.85 6.79 3he6A1 TRP 279 H 0.59 0.62 0.20 -0.55 7.97 8.84 3he6A1 TRP 279 HA 0.70 0.04 0.51 -0.75 4.62 5.12 3he6A1 TRP 279 HB2 0.33 0.09 0.11 -0.04 3.23 3.73 3he6A1 TRP 279 HB3 0.19 -0.04 0.18 -0.04 3.23 3.52 3he6A1 TRP 279 HD1 0.43 0.02 -0.09 -0.04 7.22 7.54 3he6A1 TRP 279 HE1 0.26 0.00 -0.12 -0.04 10.20 10.31 3he6A1 TRP 279 HE3 0.03 -0.02 -0.22 -0.04 7.59 7.33 3he6A1 TRP 279 HZ2 0.10 0.02 -0.09 -0.04 7.44 7.43 3he6A1 TRP 279 HZ3 -0.03 0.00 -0.09 -0.04 7.13 6.98 3he6A1 TRP 279 HH2 0.00 0.02 -0.06 -0.04 7.19 7.11 3he6A1 GLY 280 H 0.16 0.29 0.16 -0.55 8.43 8.49 3he6A1 GLY 280 HA2 -0.21 0.01 0.19 -0.51 4.01 3.49 3he6A1 GLY 280 HA3 0.08 0.22 0.67 -0.51 4.01 4.47 3he6A1 LEU 282 HA 0.03 -0.02 0.49 -0.75 4.35 4.10 3he6A1 LEU 282 HB2 0.04 0.02 0.17 -0.04 1.64 1.83 3he6A1 LEU 282 HB3 0.08 -0.13 0.19 -0.04 1.64 1.74 3he6A1 LEU 282 HG 0.03 -0.02 -0.05 -0.04 1.64 1.56 3he6A1 LEU 282 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 3he6A1 LEU 282 HD23 0.04 0.01 0.01 -0.04 0.89 0.91 3he6A1 HIS 283 H 0.19 0.16 0.02 -0.55 8.41 8.23 3he6A1 HIS 283 HA 0.04 0.02 0.30 -0.75 4.63 4.24 3he6A1 HIS 283 HB2 0.07 0.03 0.14 -0.04 3.26 3.47 3he6A1 HIS 283 HB3 0.10 -0.05 0.08 -0.04 3.20 3.28 3he6A1 HIS 283 HD2 0.04 -0.00 0.05 -0.04 6.97 7.01 3he6A1 HIS 283 HE1 0.04 0.05 0.01 -0.04 7.75 7.81 3he6A1 HIS 284 H 0.25 0.12 -0.31 -0.55 8.41 7.92 3he6A1 HIS 284 HA 0.00 0.01 0.41 -0.75 4.63 4.30 3he6A1 HIS 284 HB2 0.02 0.23 0.25 -0.04 3.26 3.72 3he6A1 HIS 284 HB3 -0.09 0.08 0.22 -0.04 3.20 3.37 3he6A1 HIS 284 HD2 -0.18 -0.01 -0.59 -0.04 6.97 6.15 3he6A1 HIS 284 HE1 -1.50 -0.00 -0.10 -0.04 7.75 6.10 3he6A1 ILE 285 H 0.01 0.41 0.09 -0.55 8.25 8.22 3he6A1 ILE 285 HA -0.08 -0.04 0.36 -0.75 4.18 3.66 3he6A1 ILE 285 HB -0.02 0.13 0.18 -0.04 1.89 2.15 3he6A1 ILE 285 HG12 -0.09 0.21 0.24 -0.04 1.49 1.81 3he6A1 ILE 285 HG13 -0.05 -0.01 0.07 -0.04 1.21 1.18 3he6A1 ILE 285 HG23 -0.03 -0.02 -0.07 -0.04 0.93 0.77 3he6A1 ILE 285 HD13 -0.18 -0.04 0.03 -0.04 0.88 0.65 3he6A1 LEU 286 H -0.01 0.38 -0.36 -0.55 8.37 7.84 3he6A1 LEU 286 HA -0.02 0.01 0.31 -0.75 4.35 3.90 3he6A1 LEU 286 HB2 -0.10 0.15 0.08 -0.04 1.64 1.74 3he6A1 LEU 286 HB3 -0.05 -0.03 0.02 -0.04 1.64 1.54 3he6A1 LEU 286 HG -0.01 0.03 -0.07 -0.04 1.64 1.55 3he6A1 LEU 286 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3he6A1 LEU 286 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 3he6A1 ASP 287 H -0.06 0.49 0.07 -0.55 8.40 8.35 3he6A1 ASP 287 HA -0.07 0.04 0.56 -0.75 4.63 4.40 3he6A1 ASP 287 HB2 -0.05 0.07 0.16 -0.04 2.71 2.84 3he6A1 ASP 287 HB3 -0.05 -0.02 0.09 -0.04 2.70 2.68 3he6A1 ALA 288 H 0.05 0.50 -0.16 -0.55 8.40 8.24 3he6A1 ALA 288 HA 0.07 0.07 0.51 -0.75 4.34 4.24 3he6A1 ALA 288 HB3 0.10 0.02 0.05 -0.04 1.41 1.54 3he6A1 GLN 289 H 0.01 0.30 -0.42 -0.55 8.47 7.82 3he6A1 GLN 289 HA 0.03 0.06 0.62 -0.75 4.36 4.32 3he6A1 GLN 289 HB2 -0.01 0.24 0.17 -0.04 2.15 2.51 3he6A1 GLN 289 HB3 0.00 -0.06 0.06 -0.04 2.02 1.97 3he6A1 GLN 289 HG2 0.01 -0.06 0.03 -0.04 2.40 2.33 3he6A1 GLN 289 HG3 0.00 0.16 0.04 -0.04 2.39 2.55 3he6A1 GLN 289 HE21 -0.01 -0.06 -0.08 -0.04 6.97 6.78 3he6A1 GLN 289 HE22 -0.01 0.03 -0.12 -0.04 7.69 7.55 3he6A1 LYS 290 H -0.02 0.27 -0.17 -0.55 8.42 7.94 3he6A1 LYS 290 HA -0.02 0.08 0.56 -0.75 4.32 4.19 3he6A1 LYS 290 HB2 -0.07 0.09 0.11 -0.04 1.87 1.96 3he6A1 LYS 290 HB3 -0.06 -0.04 0.15 -0.04 1.79 1.80 3he6A1 LYS 290 HG2 -0.03 -0.04 -0.01 -0.04 1.46 1.34 3he6A1 LYS 290 HG3 -0.05 0.15 0.13 -0.04 1.46 1.65 3he6A1 LYS 290 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 3he6A1 LYS 290 HD3 -0.05 -0.02 0.04 -0.04 1.68 1.61 3he6A1 LYS 290 HE2 -0.03 -0.01 -0.00 -0.04 2.99 2.91 3he6A1 LYS 290 HE3 -0.04 -0.00 -0.02 -0.04 2.99 2.89 3he6A1 MET 291 H 0.01 0.17 -0.48 -0.55 8.47 7.62 3he6A1 MET 291 HA -0.05 0.21 0.89 -0.75 4.52 4.82 3he6A1 MET 291 HB2 -0.09 -0.05 0.16 -0.04 2.15 2.14 3he6A1 MET 291 HB3 -0.12 -0.01 -0.04 -0.04 2.03 1.82 3he6A1 MET 291 HG2 -0.00 0.21 0.08 -0.04 2.63 2.87 3he6A1 MET 291 HG3 0.07 0.06 -0.03 -0.04 2.56 2.61 3he6A1 MET 291 HE3 0.16 -0.02 0.04 -0.04 2.10 2.23 3he6A1 VAL 292 H 0.06 0.19 -0.25 -0.55 8.24 7.69 3he6A1 VAL 292 HA 0.24 0.05 0.52 -0.75 4.13 4.18 3he6A1 VAL 292 HB 0.08 0.02 0.08 -0.04 2.12 2.26 3he6A1 VAL 292 HG13 0.10 -0.03 -0.02 -0.04 0.97 0.99 3he6A1 VAL 292 HG23 0.08 -0.00 0.11 -0.04 0.95 1.10 3he6A1 TRP 293 H 0.24 0.26 0.25 -0.55 7.97 8.17 3he6A1 TRP 293 HA -0.04 0.10 0.43 -0.75 4.62 4.37 3he6A1 TRP 293 HB2 -0.09 -0.13 0.16 -0.04 3.23 3.13 3he6A1 TRP 293 HB3 -0.09 0.25 -0.14 -0.04 3.23 3.21 3he6A1 TRP 293 HD1 -0.20 0.06 0.03 -0.04 7.22 7.07 3he6A1 TRP 293 HE1 -0.33 0.04 -0.01 -0.04 10.20 9.86 3he6A1 TRP 293 HE3 -0.10 0.01 0.01 -0.04 7.59 7.47 3he6A1 TRP 293 HZ2 -0.02 0.05 -0.09 -0.04 7.44 7.34 3he6A1 TRP 293 HZ3 -0.07 0.31 -0.27 -0.04 7.13 7.06 3he6A1 TRP 293 HH2 -0.00 0.13 -0.33 -0.04 7.19 6.95 3he6A1 ASN 294 H 0.08 0.17 0.14 -0.55 8.53 8.37 3he6A1 ASN 294 HA -0.10 0.19 0.49 -0.75 4.76 4.58 3he6A1 ASN 294 HB2 -0.07 0.03 0.14 -0.04 2.88 2.94 3he6A1 ASN 294 HB3 -0.02 0.02 0.08 -0.04 2.79 2.83 3he6A1 ASN 294 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 3he6A1 ASN 294 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 3he6A1 HIS 295 H -1.73 0.05 -0.31 -0.55 8.41 5.87 3he6A1 HIS 295 HA -2.62 0.05 0.15 -0.75 4.63 1.46 3he6A1 HIS 295 HB2 -0.51 0.15 -0.22 -0.04 3.26 2.65 3he6A1 HIS 295 HB3 -0.51 -0.04 0.15 -0.04 3.20 2.75 3he6A1 HIS 295 HD2 -0.14 0.00 0.01 -0.04 6.97 6.79 3he6A1 HIS 295 HE1 -0.12 -0.03 0.08 -0.04 7.75 7.63 3he6A1 ARG 296 H -0.33 0.08 -0.20 -0.55 8.46 7.46 3he6A1 ARG 296 HA -0.08 0.08 0.87 -0.75 4.34 4.46 3he6A1 ARG 296 HB2 -0.39 -0.01 0.01 -0.04 1.90 1.48 3he6A1 ARG 296 HB3 -0.38 -0.00 0.08 -0.04 1.80 1.46 3he6A1 ARG 296 HG2 -0.11 0.09 -0.13 -0.04 1.67 1.48 3he6A1 ARG 296 HG3 -0.16 -0.11 -0.25 -0.04 1.67 1.11 3he6A1 ARG 296 HD2 -0.06 0.01 -0.03 -0.04 3.22 3.10 3he6A1 ARG 296 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 3he6A1 HIS 297 H 0.16 0.16 0.10 -0.55 8.41 8.28 3he6A1 HIS 297 HA 0.03 0.14 0.41 -0.75 4.63 4.46 3he6A1 HIS 297 HB2 -0.08 0.04 0.01 -0.04 3.26 3.18 3he6A1 HIS 297 HB3 -0.15 -0.02 0.10 -0.04 3.20 3.09 3he6A1 HIS 297 HD2 0.02 0.05 -0.05 -0.04 6.97 6.95 3he6A1 HIS 297 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 3he6A1 HIS 298 H -0.58 0.11 0.11 -0.55 8.41 7.50 3he6A1 HIS 298 HA 0.17 0.23 0.35 -0.75 4.63 4.62 3he6A1 HIS 298 HB2 0.13 0.06 0.10 -0.04 3.26 3.51 3he6A1 HIS 298 HB3 0.10 0.05 -0.02 -0.04 3.20 3.29 3he6A1 HIS 298 HD2 0.06 0.07 -0.06 -0.04 6.97 6.99 3he6A1 HIS 298 HE1 0.01 -0.01 0.08 -0.04 7.75 7.79 3he6A1 HIS 299 H -0.18 -0.00 -0.18 -0.55 8.41 7.50 3he6A1 HIS 299 HA 0.01 0.03 0.14 -0.75 4.63 4.06 3he6A1 HIS 299 HB2 0.12 0.34 0.40 -0.04 3.26 4.07 3he6A1 HIS 299 HB3 0.06 -0.02 0.09 -0.04 3.20 3.29 3he6A1 HIS 299 HD2 0.13 0.06 -0.12 -0.04 6.97 6.99 3he6A1 HIS 299 HE1 0.06 -0.01 -0.05 -0.04 7.75 7.70