============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 9 1.000 70.090 55.693 38.214 -99.200 -91.000 HIS 12 0.900 66.496 59.352 43.193 -99.200 -91.000 TYR 16 0.840 77.084 56.129 33.824 -99.200 -91.000 TYR 24 0.840 72.194 51.932 10.628 -99.200 -91.000 PHE 40 1.000 68.749 56.695 27.194 -99.200 -91.000 TRP 51 1.040 92.891 43.680 19.049 -99.200 -91.000 TRP6 51 1.020 94.001 43.119 21.063 -99.200 -91.000 PHE 61 1.000 96.528 50.571 17.057 -99.200 -91.000 PHE 63 1.000 92.571 54.371 16.983 -99.200 -91.000 TYR 68 0.840 79.592 60.270 13.916 -99.200 -91.000 PHE 72 1.000 75.840 62.431 19.211 -99.200 -91.000 HIS 83 0.900 82.130 46.902 25.370 -99.200 -91.000 TRP 87 1.040 84.733 39.967 24.495 -99.200 -91.000 TRP6 87 1.020 83.213 40.966 22.980 -99.200 -91.000 HIS 88 0.900 85.603 35.402 24.798 -99.200 -91.000 TRP 94 1.040 96.008 41.306 14.088 -99.200 -91.000 TRP6 94 1.020 97.405 42.071 15.834 -99.200 -91.000 HIS 111 0.900 93.737 46.951 20.717 -99.200 -91.000 TYR 119 0.840 89.235 57.662 21.228 -99.200 -91.000 TYR 124 0.840 82.909 57.481 35.085 -99.200 -91.000 TRP 126 1.040 89.518 53.474 28.557 -99.200 -91.000 TRP6 126 1.020 89.089 52.905 26.295 -99.200 -91.000 PHE 133 1.000 86.270 35.760 36.459 -99.200 -91.000 PHE 144 1.000 93.901 38.687 24.767 -99.200 -91.000 TYR 145 0.840 93.694 31.229 32.278 -99.200 -91.000 TYR 152 0.840 94.015 37.663 30.704 -99.200 -91.000 PHE 157 1.000 91.733 45.397 35.273 -99.200 -91.000 TYR 170 0.840 83.595 50.170 35.875 -99.200 -91.000 TYR 174 0.840 78.221 36.384 29.300 -99.200 -91.000 TYR 181 0.840 75.403 31.826 37.290 -99.200 -91.000 HIS 190 0.900 89.048 34.060 39.896 -99.200 -91.000 TRP 194 1.040 93.039 38.794 39.942 -99.200 -91.000 TRP6 194 1.020 91.183 38.534 38.484 -99.200 -91.000 HIS 209 0.900 73.489 42.067 27.357 -99.200 -91.000 TYR 248 0.840 64.162 48.014 30.885 -99.200 -91.000 TRP 267 1.040 74.609 46.249 24.084 -99.200 -91.000 TRP6 267 1.020 76.623 47.375 24.620 -99.200 -91.000 TRP 275 1.040 72.432 42.483 22.174 -99.200 -91.000 TRP6 275 1.020 73.809 40.622 22.656 -99.200 -91.000 PHE 284 1.000 62.979 56.301 24.012 -99.200 -91.000 TYR 288 0.840 64.112 54.639 16.090 -99.200 -91.000 TYR 294 0.840 62.189 57.262 29.100 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b3wA1 ALA 2 HA -0.01 -0.11 0.20 -0.75 4.34 3.66 1b3wA1 ALA 2 HB3 -0.20 -0.02 0.03 -0.04 1.41 1.18 1b3wA1 SER 3 H 0.02 0.02 0.09 -0.55 8.46 8.04 1b3wA1 SER 3 HA 0.02 0.14 0.47 -0.75 4.49 4.37 1b3wA1 SER 3 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 1b3wA1 SER 3 HB3 0.02 -0.05 0.07 -0.04 3.93 3.93 1b3wA1 VAL 4 H 0.08 -0.01 -0.13 -0.55 8.24 7.64 1b3wA1 VAL 4 HA 0.05 0.16 0.75 -0.75 4.13 4.33 1b3wA1 VAL 4 HB 0.11 -0.07 0.08 -0.04 2.12 2.19 1b3wA1 VAL 4 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 1b3wA1 VAL 4 HG23 0.03 -0.01 -0.06 -0.04 0.95 0.88 1b3wA1 SER 5 H 0.04 0.20 0.13 -0.55 8.46 8.29 1b3wA1 SER 5 HA 0.07 0.14 0.69 -0.75 4.49 4.64 1b3wA1 SER 5 HB2 0.02 0.42 0.21 -0.04 3.95 4.56 1b3wA1 SER 5 HB3 0.02 -0.07 0.27 -0.04 3.93 4.11 1b3wA1 ILE 6 H -0.06 0.26 0.25 -0.55 8.25 8.16 1b3wA1 ILE 6 HA -0.11 0.05 0.38 -0.75 4.18 3.74 1b3wA1 ILE 6 HB -0.28 -0.01 0.01 -0.04 1.89 1.57 1b3wA1 ILE 6 HG12 -0.34 0.05 0.20 -0.04 1.49 1.35 1b3wA1 ILE 6 HG13 -0.35 0.10 0.04 -0.04 1.21 0.96 1b3wA1 ILE 6 HG23 -0.64 0.01 0.00 -0.04 0.93 0.26 1b3wA1 ILE 6 HD13 -0.43 -0.02 -0.00 -0.04 0.88 0.38 1b3wA1 ASP 7 H -0.12 0.40 -0.11 -0.55 8.40 8.03 1b3wA1 ASP 7 HA 0.04 -0.04 0.42 -0.75 4.63 4.31 1b3wA1 ASP 7 HB2 0.03 0.14 0.25 -0.04 2.71 3.09 1b3wA1 ASP 7 HB3 0.00 0.08 -0.19 -0.04 2.70 2.55 1b3wA1 ALA 8 H 0.02 0.12 -0.29 -0.55 8.40 7.70 1b3wA1 ALA 8 HA 0.04 0.09 0.37 -0.75 4.34 4.09 1b3wA1 ALA 8 HB3 0.02 0.04 0.12 -0.04 1.41 1.56 1b3wA1 LYS 9 H 0.04 0.41 -0.09 -0.55 8.42 8.22 1b3wA1 LYS 9 HA 0.07 0.04 0.32 -0.75 4.32 4.00 1b3wA1 LYS 9 HB2 0.05 0.02 0.11 -0.04 1.87 2.00 1b3wA1 LYS 9 HB3 0.10 -0.00 0.06 -0.04 1.79 1.91 1b3wA1 LYS 9 HG2 0.03 -0.03 0.04 -0.04 1.46 1.46 1b3wA1 LYS 9 HG3 0.00 -0.06 -0.08 -0.04 1.46 1.28 1b3wA1 LYS 9 HD2 0.04 0.05 0.02 -0.04 1.69 1.75 1b3wA1 LYS 9 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 1b3wA1 LYS 9 HE2 -0.00 -0.09 0.03 -0.04 2.99 2.89 1b3wA1 LYS 9 HE3 0.04 -0.09 0.08 -0.04 2.99 2.99 1b3wA1 PHE 10 H 0.21 0.54 -0.24 -0.55 8.34 8.29 1b3wA1 PHE 10 HA 0.02 0.04 0.41 -0.75 4.62 4.33 1b3wA1 PHE 10 HB2 -0.03 0.09 0.08 -0.04 3.15 3.25 1b3wA1 PHE 10 HB3 -0.01 0.04 -0.05 -0.04 3.06 3.00 1b3wA1 PHE 10 HD2 -0.09 0.03 -0.15 -0.04 7.28 7.02 1b3wA1 PHE 10 HE2 -0.11 -0.02 -0.06 -0.04 7.38 7.15 1b3wA1 PHE 10 HZ -0.05 -0.05 -0.13 -0.04 7.32 7.04 1b3wA1 LYS 11 H 0.16 0.57 -0.09 -0.55 8.42 8.50 1b3wA1 LYS 11 HA -0.01 0.33 0.35 -0.75 4.32 4.24 1b3wA1 LYS 11 HB2 0.05 0.09 0.15 -0.04 1.87 2.12 1b3wA1 LYS 11 HB3 0.02 -0.05 0.01 -0.04 1.79 1.72 1b3wA1 LYS 11 HG2 0.06 0.16 -0.20 -0.04 1.46 1.43 1b3wA1 LYS 11 HG3 0.11 -0.05 -0.06 -0.04 1.46 1.43 1b3wA1 LYS 11 HD2 0.06 -0.08 -0.13 -0.04 1.69 1.49 1b3wA1 LYS 11 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.63 1b3wA1 LYS 11 HE2 0.06 0.18 0.09 -0.04 2.99 3.28 1b3wA1 LYS 11 HE3 0.11 -0.21 0.04 -0.04 2.99 2.90 1b3wA1 ALA 12 H 0.06 0.38 -0.43 -0.55 8.40 7.86 1b3wA1 ALA 12 HA -0.04 -0.01 0.38 -0.75 4.34 3.92 1b3wA1 ALA 12 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 1b3wA1 HIS 13 H 0.07 0.50 -0.46 -0.55 8.41 7.98 1b3wA1 HIS 13 HA -0.08 0.06 0.70 -0.75 4.63 4.56 1b3wA1 HIS 13 HB2 -0.28 0.14 0.15 -0.04 3.26 3.23 1b3wA1 HIS 13 HB3 -0.16 -0.04 0.21 -0.04 3.20 3.17 1b3wA1 HIS 13 HD2 -0.02 0.49 0.19 -0.04 6.97 7.59 1b3wA1 HIS 13 HE1 -0.01 -0.07 0.02 -0.04 7.75 7.64 1b3wA1 GLY 14 H -0.05 0.54 -0.44 -0.55 8.43 7.92 1b3wA1 GLY 14 HA2 -0.05 -0.02 0.32 -0.51 4.01 3.75 1b3wA1 GLY 14 HA3 -0.06 0.04 0.53 -0.51 4.01 4.01 1b3wA1 LYS 15 H -0.20 0.16 -0.25 -0.55 8.42 7.57 1b3wA1 LYS 15 HA -0.18 0.14 0.62 -0.75 4.32 4.14 1b3wA1 LYS 15 HB2 -0.55 -0.08 -0.32 -0.04 1.87 0.88 1b3wA1 LYS 15 HB3 -0.35 -0.01 -0.04 -0.04 1.79 1.36 1b3wA1 LYS 15 HG2 -0.63 0.06 -0.13 -0.04 1.46 0.73 1b3wA1 LYS 15 HG3 -1.87 -0.15 -0.11 -0.04 1.46 -0.72 1b3wA1 LYS 15 HD2 -0.26 0.05 -0.07 -0.04 1.69 1.37 1b3wA1 LYS 15 HD3 -0.23 0.02 -0.12 -0.04 1.68 1.31 1b3wA1 LYS 15 HE2 -0.23 0.04 -0.01 -0.04 2.99 2.75 1b3wA1 LYS 15 HE3 -0.35 -0.24 -0.16 -0.04 2.99 2.20 1b3wA1 LYS 16 H -0.17 0.61 0.36 -0.55 8.42 8.67 1b3wA1 LYS 16 HA -0.04 0.14 0.54 -0.75 4.32 4.21 1b3wA1 LYS 16 HB2 -0.25 0.04 0.10 -0.04 1.87 1.72 1b3wA1 LYS 16 HB3 -0.06 -0.09 -0.03 -0.04 1.79 1.57 1b3wA1 LYS 16 HG2 -0.01 0.01 0.03 -0.04 1.46 1.44 1b3wA1 LYS 16 HG3 -0.03 0.09 0.06 -0.04 1.46 1.54 1b3wA1 LYS 16 HD2 0.08 -0.07 -0.01 -0.04 1.69 1.66 1b3wA1 LYS 16 HD3 -0.03 -0.04 -0.02 -0.04 1.68 1.54 1b3wA1 LYS 16 HE2 0.11 0.01 0.00 -0.04 2.99 3.07 1b3wA1 LYS 16 HE3 0.09 0.06 0.02 -0.04 2.99 3.12 1b3wA1 TYR 17 H -0.28 0.31 0.12 -0.55 8.29 7.89 1b3wA1 TYR 17 HA 0.08 0.15 0.36 -0.75 4.56 4.40 1b3wA1 TYR 17 HB2 0.02 -0.16 -0.22 -0.04 3.06 2.66 1b3wA1 TYR 17 HB3 -0.05 0.32 -0.20 -0.04 2.98 3.01 1b3wA1 TYR 17 HD2 -0.12 0.07 -0.49 -0.04 7.15 6.56 1b3wA1 TYR 17 HE2 -0.16 0.01 -0.40 -0.04 6.85 6.26 1b3wA1 LEU 18 H 0.25 0.31 0.05 -0.55 8.37 8.44 1b3wA1 LEU 18 HA 0.07 0.15 0.80 -0.75 4.35 4.62 1b3wA1 LEU 18 HB2 -0.10 0.07 -0.06 -0.04 1.64 1.51 1b3wA1 LEU 18 HB3 -0.02 -0.05 0.13 -0.04 1.64 1.65 1b3wA1 LEU 18 HG -0.37 -0.01 0.09 -0.04 1.64 1.31 1b3wA1 LEU 18 HD13 -0.55 -0.02 -0.10 -0.04 0.93 0.23 1b3wA1 LEU 18 HD23 0.06 0.01 -0.07 -0.04 0.89 0.85 1b3wA1 GLY 19 H 0.31 0.74 0.36 -0.55 8.43 9.29 1b3wA1 GLY 19 HA2 0.36 0.07 1.10 -0.51 4.01 5.02 1b3wA1 GLY 19 HA3 0.09 0.08 0.46 -0.51 4.01 4.13 1b3wA1 THR 20 H -0.13 0.62 0.32 -0.55 8.28 8.54 1b3wA1 THR 20 HA -0.19 0.36 0.76 -0.75 4.39 4.56 1b3wA1 THR 20 HB -1.40 0.03 -0.19 -0.04 4.32 2.72 1b3wA1 THR 20 HG23 -0.52 0.03 -0.08 -0.04 1.22 0.61 1b3wA1 ILE 21 H -0.34 0.04 0.19 -0.55 8.25 7.59 1b3wA1 ILE 21 HA -0.29 0.15 1.13 -0.75 4.18 4.42 1b3wA1 ILE 21 HB -0.67 0.04 0.17 -0.04 1.89 1.40 1b3wA1 ILE 21 HG12 -0.49 -0.13 0.03 -0.04 1.49 0.86 1b3wA1 ILE 21 HG13 -0.44 -0.04 -0.35 -0.04 1.21 0.35 1b3wA1 ILE 21 HG23 -1.04 0.03 -0.14 -0.04 0.93 -0.27 1b3wA1 ILE 21 HD13 -1.19 -0.00 -0.16 -0.04 0.88 -0.51 1b3wA1 GLY 22 H -0.26 0.40 0.32 -0.55 8.43 8.34 1b3wA1 GLY 22 HA2 -0.19 0.01 0.40 -0.51 4.01 3.71 1b3wA1 GLY 22 HA3 -0.19 0.19 0.35 -0.51 4.01 3.85 1b3wA1 ASP 23 H -0.11 0.38 0.22 -0.55 8.40 8.34 1b3wA1 ASP 23 HA 0.03 0.16 0.41 -0.75 4.63 4.48 1b3wA1 ASP 23 HB2 -0.02 -0.03 -0.17 -0.04 2.71 2.44 1b3wA1 ASP 23 HB3 0.02 -0.03 0.07 -0.04 2.70 2.72 1b3wA1 GLN 24 H 0.01 0.19 0.12 -0.55 8.47 8.24 1b3wA1 GLN 24 HA -0.25 0.15 0.24 -0.75 4.36 3.75 1b3wA1 GLN 24 HB2 -0.40 0.04 0.14 -0.04 2.15 1.89 1b3wA1 GLN 24 HB3 -0.14 -0.07 0.11 -0.04 2.02 1.87 1b3wA1 GLN 24 HG2 -0.23 0.01 -0.11 -0.04 2.40 2.03 1b3wA1 GLN 24 HG3 -0.45 0.04 -0.07 -0.04 2.39 1.87 1b3wA1 GLN 24 HE21 -0.40 0.04 -0.03 -0.04 6.97 6.54 1b3wA1 GLN 24 HE22 -0.42 0.03 -0.05 -0.04 7.69 7.21 1b3wA1 TYR 25 H 0.07 0.04 -0.14 -0.55 8.29 7.71 1b3wA1 TYR 25 HA -0.09 0.13 0.35 -0.75 4.56 4.21 1b3wA1 TYR 25 HB2 -0.05 0.04 0.09 -0.04 3.06 3.10 1b3wA1 TYR 25 HB3 -0.05 -0.09 0.11 -0.04 2.98 2.91 1b3wA1 TYR 25 HD2 -0.03 -0.02 -0.00 -0.04 7.15 7.05 1b3wA1 TYR 25 HE2 -0.01 0.04 -0.02 -0.04 6.85 6.82 1b3wA1 THR 26 H -0.04 0.06 -0.03 -0.55 8.28 7.71 1b3wA1 THR 26 HA -0.46 0.06 0.36 -0.75 4.39 3.59 1b3wA1 THR 26 HB -0.14 0.02 0.08 -0.04 4.32 4.23 1b3wA1 THR 26 HG23 -0.01 0.00 0.04 -0.04 1.22 1.22 1b3wA1 LEU 27 H -0.16 0.46 -0.22 -0.55 8.37 7.90 1b3wA1 LEU 27 HA -0.26 0.05 0.49 -0.75 4.35 3.88 1b3wA1 LEU 27 HB2 -0.07 0.04 -0.10 -0.04 1.64 1.47 1b3wA1 LEU 27 HB3 -0.43 0.06 0.04 -0.04 1.64 1.28 1b3wA1 LEU 27 HG -0.26 -0.24 -0.01 -0.04 1.64 1.09 1b3wA1 LEU 27 HD13 -0.32 -0.02 -0.24 -0.04 0.93 0.32 1b3wA1 LEU 27 HD23 -0.84 0.03 -0.06 -0.04 0.89 -0.02 1b3wA1 THR 28 H -0.21 0.30 -0.33 -0.55 8.28 7.50 1b3wA1 THR 28 HA -0.10 0.25 1.00 -0.75 4.39 4.79 1b3wA1 THR 28 HB -0.06 -0.06 0.07 -0.04 4.32 4.23 1b3wA1 THR 28 HG23 -0.04 -0.01 -0.15 -0.04 1.22 0.98 1b3wA1 LYS 29 H -0.36 0.44 0.25 -0.55 8.42 8.20 1b3wA1 LYS 29 HA -0.19 0.01 0.31 -0.75 4.32 3.70 1b3wA1 LYS 29 HB2 -0.35 -0.04 0.09 -0.04 1.87 1.53 1b3wA1 LYS 29 HB3 -1.08 -0.01 0.05 -0.04 1.79 0.71 1b3wA1 LYS 29 HG2 -0.41 0.12 0.12 -0.04 1.46 1.25 1b3wA1 LYS 29 HG3 -0.33 -0.01 -0.21 -0.04 1.46 0.87 1b3wA1 LYS 29 HD2 -0.58 -0.06 -0.06 -0.04 1.69 0.94 1b3wA1 LYS 29 HD3 -0.10 -0.06 -0.03 -0.04 1.68 1.45 1b3wA1 LYS 29 HE2 -0.09 0.00 -0.08 -0.04 2.99 2.79 1b3wA1 LYS 29 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.85 1b3wA1 ASN 30 H -0.22 0.28 -0.49 -0.55 8.53 7.56 1b3wA1 ASN 30 HA -0.14 0.14 0.35 -0.75 4.76 4.35 1b3wA1 ASN 30 HB2 -0.22 -0.12 0.21 -0.04 2.88 2.71 1b3wA1 ASN 30 HB3 -0.24 0.24 0.05 -0.04 2.79 2.79 1b3wA1 ASN 30 HD21 -1.90 -0.04 -0.07 -0.04 7.03 4.97 1b3wA1 ASN 30 HD22 -0.58 0.10 -0.09 -0.04 7.74 7.14 1b3wA1 THR 31 H -0.13 0.12 0.14 -0.55 8.28 7.86 1b3wA1 THR 31 HA -0.08 0.24 0.61 -0.75 4.39 4.40 1b3wA1 THR 31 HB -0.05 0.06 -0.00 -0.04 4.32 4.29 1b3wA1 THR 31 HG23 -0.04 0.02 0.01 -0.04 1.22 1.17 1b3wA1 LYS 32 H -0.19 0.03 0.00 -0.55 8.42 7.71 1b3wA1 LYS 32 HA -0.07 0.16 0.48 -0.75 4.32 4.14 1b3wA1 LYS 32 HB2 -0.24 -0.08 0.10 -0.04 1.87 1.60 1b3wA1 LYS 32 HB3 -0.03 0.08 -0.05 -0.04 1.79 1.76 1b3wA1 LYS 32 HG2 -0.01 0.07 0.03 -0.04 1.46 1.50 1b3wA1 LYS 32 HG3 -0.05 -0.07 0.02 -0.04 1.46 1.32 1b3wA1 LYS 32 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1b3wA1 LYS 32 HD3 0.12 0.14 0.02 -0.04 1.68 1.92 1b3wA1 LYS 32 HE2 0.04 0.02 -0.01 -0.04 2.99 3.00 1b3wA1 LYS 32 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.90 1b3wA1 ASN 33 H -0.31 0.06 -0.18 -0.55 8.53 7.55 1b3wA1 ASN 33 HA -0.05 -0.00 0.29 -0.75 4.76 4.24 1b3wA1 ASN 33 HB2 -0.20 -0.10 0.07 -0.04 2.88 2.61 1b3wA1 ASN 33 HB3 -0.18 0.28 0.07 -0.04 2.79 2.92 1b3wA1 ASN 33 HD21 -0.14 -0.11 -0.12 -0.04 7.03 6.62 1b3wA1 ASN 33 HD22 -0.17 0.20 -0.31 -0.04 7.74 7.42 1b3wA1 PRO 34 HA -0.07 0.02 0.55 -0.51 4.44 4.43 1b3wA1 PRO 34 HB2 0.07 0.04 0.04 -0.04 2.28 2.39 1b3wA1 PRO 34 HB3 -0.17 0.08 0.18 -0.04 2.02 2.07 1b3wA1 PRO 34 HG2 -0.04 0.13 0.05 -0.04 2.03 2.13 1b3wA1 PRO 34 HG3 -0.07 0.17 0.09 -0.04 2.03 2.19 1b3wA1 PRO 34 HD2 -0.15 -0.14 -0.45 -0.04 3.68 2.91 1b3wA1 PRO 34 HD3 -0.16 0.14 -0.01 -0.04 3.65 3.58 1b3wA1 ALA 35 H -0.04 0.29 -0.37 -0.55 8.40 7.73 1b3wA1 ALA 35 HA 0.02 0.04 0.40 -0.75 4.34 4.05 1b3wA1 ALA 35 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1b3wA1 ILE 36 H -0.07 0.49 -0.15 -0.55 8.25 7.97 1b3wA1 ILE 36 HA -0.05 0.13 0.51 -0.75 4.18 4.02 1b3wA1 ILE 36 HB -0.21 0.04 0.14 -0.04 1.89 1.82 1b3wA1 ILE 36 HG12 -0.31 0.07 -0.00 -0.04 1.49 1.21 1b3wA1 ILE 36 HG13 -0.15 0.14 -0.00 -0.04 1.21 1.16 1b3wA1 ILE 36 HG23 -0.49 -0.02 -0.17 -0.04 0.93 0.21 1b3wA1 ILE 36 HD13 -0.59 0.00 -0.12 -0.04 0.88 0.13 1b3wA1 ILE 37 H -0.01 0.45 -0.07 -0.55 8.25 8.08 1b3wA1 ILE 37 HA 0.23 -0.07 0.31 -0.75 4.18 3.89 1b3wA1 ILE 37 HB 0.06 0.10 0.19 -0.04 1.89 2.19 1b3wA1 ILE 37 HG12 -0.18 -0.06 -0.02 -0.04 1.49 1.19 1b3wA1 ILE 37 HG13 -0.11 0.05 0.07 -0.04 1.21 1.17 1b3wA1 ILE 37 HG23 0.15 0.00 -0.22 -0.04 0.93 0.82 1b3wA1 ILE 37 HD13 -0.17 -0.02 -0.07 -0.04 0.88 0.57 1b3wA1 LYS 38 H 0.11 0.53 -0.13 -0.55 8.42 8.38 1b3wA1 LYS 38 HA 0.06 0.09 0.35 -0.75 4.32 4.07 1b3wA1 LYS 38 HB2 0.05 0.00 0.13 -0.04 1.87 2.01 1b3wA1 LYS 38 HB3 0.01 -0.00 0.01 -0.04 1.79 1.77 1b3wA1 LYS 38 HG2 -0.04 0.03 0.03 -0.04 1.46 1.43 1b3wA1 LYS 38 HG3 0.21 0.06 0.06 -0.04 1.46 1.75 1b3wA1 LYS 38 HD2 -0.02 0.00 -0.00 -0.04 1.69 1.63 1b3wA1 LYS 38 HD3 -0.11 -0.00 -0.01 -0.04 1.68 1.51 1b3wA1 LYS 38 HE2 0.11 -0.05 -0.05 -0.04 2.99 2.96 1b3wA1 LYS 38 HE3 0.11 0.05 -0.17 -0.04 2.99 2.94 1b3wA1 ALA 39 H 0.05 0.33 -0.27 -0.55 8.40 7.96 1b3wA1 ALA 39 HA 0.03 0.08 0.60 -0.75 4.34 4.30 1b3wA1 ALA 39 HB3 0.03 -0.01 0.13 -0.04 1.41 1.51 1b3wA1 ASP 40 H 0.09 0.72 0.10 -0.55 8.40 8.76 1b3wA1 ASP 40 HA -0.02 0.16 1.17 -0.75 4.63 5.19 1b3wA1 ASP 40 HB2 -0.14 -0.01 0.05 -0.04 2.71 2.57 1b3wA1 ASP 40 HB3 -0.00 -0.27 0.22 -0.04 2.70 2.61 1b3wA1 PHE 41 H 0.20 0.59 0.06 -0.55 8.34 8.63 1b3wA1 PHE 41 HA 0.07 0.18 1.10 -0.75 4.62 5.22 1b3wA1 PHE 41 HB2 0.03 0.12 0.12 -0.04 3.15 3.38 1b3wA1 PHE 41 HB3 0.03 -0.17 0.25 -0.04 3.06 3.14 1b3wA1 PHE 41 HD2 0.04 0.06 -0.29 -0.04 7.28 7.05 1b3wA1 PHE 41 HE2 0.08 -0.04 -0.11 -0.04 7.38 7.27 1b3wA1 PHE 41 HZ 0.30 -0.09 -0.04 -0.04 7.32 7.45 1b3wA1 GLY 42 H 0.22 0.35 0.40 -0.55 8.43 8.85 1b3wA1 GLY 42 HA2 0.07 0.37 0.99 -0.51 4.01 4.93 1b3wA1 GLY 42 HA3 0.10 0.01 0.39 -0.51 4.01 4.00 1b3wA1 GLN 43 H 0.08 0.15 0.23 -0.55 8.47 8.38 1b3wA1 GLN 43 HA -0.15 0.30 0.71 -0.75 4.36 4.46 1b3wA1 GLN 43 HB2 -0.48 0.13 -0.25 -0.04 2.15 1.52 1b3wA1 GLN 43 HB3 -0.31 -0.15 -0.16 -0.04 2.02 1.36 1b3wA1 GLN 43 HG2 -0.39 0.10 -0.34 -0.04 2.40 1.72 1b3wA1 GLN 43 HG3 -1.15 -0.00 -0.30 -0.04 2.39 0.90 1b3wA1 GLN 43 HE21 -0.16 -0.04 -0.41 -0.04 6.97 6.32 1b3wA1 GLN 43 HE22 -0.25 0.03 -0.42 -0.04 7.69 7.00 1b3wA1 LEU 44 H -0.16 0.77 0.25 -0.55 8.37 8.67 1b3wA1 LEU 44 HA -0.14 0.35 0.85 -0.75 4.35 4.66 1b3wA1 LEU 44 HB2 -0.06 0.10 -0.05 -0.04 1.64 1.58 1b3wA1 LEU 44 HB3 -0.09 -0.11 -0.19 -0.04 1.64 1.21 1b3wA1 LEU 44 HG -0.01 0.08 -0.38 -0.04 1.64 1.29 1b3wA1 LEU 44 HD13 0.14 -0.01 -0.19 -0.04 0.93 0.83 1b3wA1 LEU 44 HD23 -0.13 -0.02 -0.32 -0.04 0.89 0.38 1b3wA1 THR 45 H -0.17 0.39 0.30 -0.55 8.28 8.26 1b3wA1 THR 45 HA -0.13 0.30 0.92 -0.75 4.39 4.72 1b3wA1 THR 45 HB -0.10 -0.10 -0.01 -0.04 4.32 4.06 1b3wA1 THR 45 HG23 0.04 0.08 -0.20 -0.04 1.22 1.10 1b3wA1 PRO 46 HA -0.08 0.21 0.60 -0.51 4.44 4.67 1b3wA1 PRO 46 HB2 0.05 -0.26 0.04 -0.04 2.28 2.07 1b3wA1 PRO 46 HB3 -0.04 0.07 0.10 -0.04 2.02 2.11 1b3wA1 PRO 46 HG2 0.11 0.11 0.16 -0.04 2.03 2.37 1b3wA1 PRO 46 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1b3wA1 PRO 46 HD2 -0.06 0.46 0.30 -0.04 3.68 4.33 1b3wA1 PRO 46 HD3 -0.14 0.15 0.09 -0.04 3.65 3.71 1b3wA1 GLU 47 H -0.14 0.38 0.33 -0.55 8.60 8.63 1b3wA1 GLU 47 HA -0.33 0.16 0.38 -0.75 4.29 3.74 1b3wA1 GLU 47 HB2 -0.37 -0.02 0.08 -0.04 2.09 1.74 1b3wA1 GLU 47 HB3 -0.12 -0.10 0.02 -0.04 1.99 1.75 1b3wA1 GLU 47 HG2 -0.05 -0.00 -0.17 -0.04 2.34 2.08 1b3wA1 GLU 47 HG3 -0.45 0.04 0.04 -0.04 2.34 1.93 1b3wA1 ASN 48 H 0.06 -0.23 -0.09 -0.55 8.53 7.73 1b3wA1 ASN 48 HA 0.21 0.22 0.56 -0.75 4.76 4.99 1b3wA1 ASN 48 HB2 0.09 -0.08 -0.08 -0.04 2.88 2.77 1b3wA1 ASN 48 HB3 0.13 0.00 0.00 -0.04 2.79 2.88 1b3wA1 ASN 48 HD21 0.12 0.03 -0.12 -0.04 7.03 7.02 1b3wA1 ASN 48 HD22 0.06 -0.13 -0.27 -0.04 7.74 7.37 1b3wA1 SER 49 H 0.09 -0.08 0.08 -0.55 8.46 7.99 1b3wA1 SER 49 HA 0.13 0.12 0.29 -0.75 4.49 4.27 1b3wA1 SER 49 HB2 0.14 -0.07 -0.22 -0.04 3.95 3.75 1b3wA1 SER 49 HB3 0.09 -0.07 0.02 -0.04 3.93 3.93 1b3wA1 MET 50 H 0.17 0.11 -0.41 -0.55 8.47 7.79 1b3wA1 MET 50 HA 0.27 0.26 0.94 -0.75 4.52 5.23 1b3wA1 MET 50 HB2 0.19 0.18 -0.01 -0.04 2.15 2.46 1b3wA1 MET 50 HB3 0.34 -0.03 -0.06 -0.04 2.03 2.23 1b3wA1 MET 50 HG2 0.22 0.07 -0.07 -0.04 2.63 2.82 1b3wA1 MET 50 HG3 0.06 -0.12 -0.15 -0.04 2.56 2.31 1b3wA1 MET 50 HE3 -0.49 0.02 -0.08 -0.04 2.10 1.51 1b3wA1 LYS 51 H 0.21 0.29 -0.09 -0.55 8.42 8.27 1b3wA1 LYS 51 HA 0.26 0.17 0.61 -0.75 4.32 4.61 1b3wA1 LYS 51 HB2 0.24 0.02 0.14 -0.04 1.87 2.23 1b3wA1 LYS 51 HB3 0.32 0.03 0.18 -0.04 1.79 2.28 1b3wA1 LYS 51 HG2 0.23 -0.03 0.02 -0.04 1.46 1.64 1b3wA1 LYS 51 HG3 0.21 0.02 0.02 -0.04 1.46 1.67 1b3wA1 LYS 51 HD2 0.29 -0.03 0.11 -0.04 1.69 2.02 1b3wA1 LYS 51 HD3 0.56 -0.04 0.01 -0.04 1.68 2.17 1b3wA1 LYS 51 HE2 0.27 -0.06 -0.09 -0.04 2.99 3.06 1b3wA1 LYS 51 HE3 0.36 0.09 -0.11 -0.04 2.99 3.29 1b3wA1 TRP 52 H 0.42 0.22 0.20 -0.55 7.97 8.27 1b3wA1 TRP 52 HA 0.19 0.09 0.38 -0.75 4.62 4.52 1b3wA1 TRP 52 HB2 -0.05 0.08 0.20 -0.04 3.23 3.41 1b3wA1 TRP 52 HB3 -0.10 0.03 0.23 -0.04 3.23 3.34 1b3wA1 TRP 52 HD1 -0.12 -0.00 -0.12 -0.04 7.22 6.94 1b3wA1 TRP 52 HE1 -0.22 0.01 -0.01 -0.04 10.20 9.94 1b3wA1 TRP 52 HE3 -0.11 0.02 0.11 -0.04 7.59 7.57 1b3wA1 TRP 52 HZ2 -0.18 -0.03 -0.08 -0.04 7.44 7.10 1b3wA1 TRP 52 HZ3 -0.09 -0.04 0.12 -0.04 7.13 7.07 1b3wA1 TRP 52 HH2 0.06 -0.05 -0.05 -0.04 7.19 7.11 1b3wA1 ASP 53 H 0.22 0.41 -0.04 -0.55 8.40 8.45 1b3wA1 ASP 53 HA 0.16 0.06 0.26 -0.75 4.63 4.36 1b3wA1 ASP 53 HB2 0.05 -0.01 -0.05 -0.04 2.71 2.66 1b3wA1 ASP 53 HB3 0.01 -0.05 -0.30 -0.04 2.70 2.32 1b3wA1 ALA 54 H 0.19 0.19 -0.51 -0.55 8.40 7.72 1b3wA1 ALA 54 HA 0.10 0.13 0.69 -0.75 4.34 4.51 1b3wA1 ALA 54 HB3 0.13 -0.02 -0.00 -0.04 1.41 1.48 1b3wA1 THR 55 H 0.20 0.25 -0.19 -0.55 8.28 8.00 1b3wA1 THR 55 HA -0.02 0.29 1.08 -0.75 4.39 4.97 1b3wA1 THR 55 HB 0.22 -0.07 -0.03 -0.04 4.32 4.39 1b3wA1 THR 55 HG23 0.31 -0.00 -0.14 -0.04 1.22 1.34 1b3wA1 GLU 56 H 0.21 0.56 0.02 -0.55 8.60 8.84 1b3wA1 GLU 56 HA -0.27 0.36 0.80 -0.75 4.29 4.42 1b3wA1 GLU 56 HB2 -0.20 -0.00 -0.20 -0.04 2.09 1.65 1b3wA1 GLU 56 HB3 0.35 -0.05 0.13 -0.04 1.99 2.38 1b3wA1 GLU 56 HG2 0.26 -0.01 -0.16 -0.04 2.34 2.39 1b3wA1 GLU 56 HG3 -1.04 0.07 -0.18 -0.04 2.34 1.14 1b3wA1 PRO 57 HA 0.24 -0.00 0.44 -0.51 4.44 4.61 1b3wA1 PRO 57 HB2 0.06 -0.05 -0.01 -0.04 2.28 2.24 1b3wA1 PRO 57 HB3 0.08 0.11 0.12 -0.04 2.02 2.29 1b3wA1 PRO 57 HG2 -0.01 0.03 -0.01 -0.04 2.03 1.99 1b3wA1 PRO 57 HG3 0.01 -0.01 -0.06 -0.04 2.03 1.93 1b3wA1 PRO 57 HD2 -0.07 0.33 -0.03 -0.04 3.68 3.87 1b3wA1 PRO 57 HD3 0.04 0.08 -0.29 -0.04 3.65 3.44 1b3wA1 ASN 58 H -0.02 0.44 -0.20 -0.55 8.53 8.21 1b3wA1 ASN 58 HA -0.46 0.05 0.77 -0.75 4.76 4.37 1b3wA1 ASN 58 HB2 -0.18 0.04 -0.04 -0.04 2.88 2.66 1b3wA1 ASN 58 HB3 -0.27 -0.00 0.02 -0.04 2.79 2.50 1b3wA1 ASN 58 HD21 -0.02 -0.00 -0.13 -0.04 7.03 6.84 1b3wA1 ASN 58 HD22 -0.06 0.04 -0.11 -0.04 7.74 7.57 1b3wA1 ARG 59 H -1.50 0.09 0.08 -0.55 8.46 6.57 1b3wA1 ARG 59 HA -1.75 0.00 0.32 -0.75 4.34 2.17 1b3wA1 ARG 59 HB2 -1.58 -0.02 0.11 -0.04 1.90 0.37 1b3wA1 ARG 59 HB3 -0.64 0.01 0.11 -0.04 1.80 1.24 1b3wA1 ARG 59 HG2 -0.27 0.04 -0.17 -0.04 1.67 1.23 1b3wA1 ARG 59 HG3 -0.43 -0.02 0.00 -0.04 1.67 1.18 1b3wA1 ARG 59 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 1b3wA1 ARG 59 HD3 -0.20 -0.01 -0.00 -0.04 3.22 2.97 1b3wA1 GLY 60 H -0.19 0.12 0.14 -0.55 8.43 7.95 1b3wA1 GLY 60 HA2 0.11 0.01 0.31 -0.51 4.01 3.93 1b3wA1 GLY 60 HA3 -0.03 0.05 0.37 -0.51 4.01 3.90 1b3wA1 GLN 61 H -0.30 0.61 -0.41 -0.55 8.47 7.82 1b3wA1 GLN 61 HA 0.03 0.11 0.95 -0.75 4.36 4.69 1b3wA1 GLN 61 HB2 -0.16 -0.04 -0.03 -0.04 2.15 1.88 1b3wA1 GLN 61 HB3 -0.07 -0.02 -0.04 -0.04 2.02 1.86 1b3wA1 GLN 61 HG2 -0.03 0.01 -0.07 -0.04 2.40 2.27 1b3wA1 GLN 61 HG3 -0.10 0.08 -0.43 -0.04 2.39 1.90 1b3wA1 GLN 61 HE21 -0.06 -0.05 -0.04 -0.04 6.97 6.78 1b3wA1 GLN 61 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.58 1b3wA1 PHE 62 H 0.25 0.16 0.14 -0.55 8.34 8.33 1b3wA1 PHE 62 HA -0.18 0.43 1.01 -0.75 4.62 5.12 1b3wA1 PHE 62 HB2 -0.14 -0.06 0.05 -0.04 3.15 2.96 1b3wA1 PHE 62 HB3 -1.13 0.00 0.01 -0.04 3.06 1.91 1b3wA1 PHE 62 HD2 -0.11 0.06 -0.12 -0.04 7.28 7.07 1b3wA1 PHE 62 HE2 -0.08 0.01 -0.10 -0.04 7.38 7.17 1b3wA1 PHE 62 HZ 0.06 -0.01 -0.17 -0.04 7.32 7.16 1b3wA1 THR 63 H -0.33 0.54 0.14 -0.55 8.28 8.08 1b3wA1 THR 63 HA -0.04 0.07 0.84 -0.75 4.39 4.51 1b3wA1 THR 63 HB 0.00 -0.12 0.10 -0.04 4.32 4.26 1b3wA1 THR 63 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.90 1b3wA1 PHE 64 H 0.12 0.21 0.09 -0.55 8.34 8.20 1b3wA1 PHE 64 HA 0.16 0.29 1.07 -0.75 4.62 5.38 1b3wA1 PHE 64 HB2 0.08 0.05 0.08 -0.04 3.15 3.32 1b3wA1 PHE 64 HB3 0.15 -0.05 0.20 -0.04 3.06 3.32 1b3wA1 PHE 64 HD2 0.13 -0.02 -0.01 -0.04 7.28 7.33 1b3wA1 PHE 64 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.26 1b3wA1 PHE 64 HZ -0.30 -0.00 -0.20 -0.04 7.32 6.78 1b3wA1 SER 65 H 0.14 0.16 -0.11 -0.55 8.46 8.10 1b3wA1 SER 65 HA 0.15 0.13 0.38 -0.75 4.49 4.41 1b3wA1 SER 65 HB2 0.09 0.05 0.12 -0.04 3.95 4.17 1b3wA1 SER 65 HB3 0.08 -0.05 0.14 -0.04 3.93 4.06 1b3wA1 GLY 66 H 0.12 0.18 -0.02 -0.55 8.43 8.17 1b3wA1 GLY 66 HA2 0.10 0.02 0.41 -0.51 4.01 4.03 1b3wA1 GLY 66 HA3 0.11 0.06 0.33 -0.51 4.01 4.00 1b3wA1 SER 67 H 0.24 0.23 -0.17 -0.55 8.46 8.21 1b3wA1 SER 67 HA 0.11 -0.06 0.45 -0.75 4.49 4.24 1b3wA1 SER 67 HB2 0.16 0.03 -0.04 -0.04 3.95 4.05 1b3wA1 SER 67 HB3 0.25 0.15 -0.10 -0.04 3.93 4.18 1b3wA1 ASP 68 H 0.29 0.59 -0.13 -0.55 8.40 8.61 1b3wA1 ASP 68 HA 0.30 0.05 0.31 -0.75 4.63 4.53 1b3wA1 ASP 68 HB2 0.20 0.14 0.21 -0.04 2.71 3.22 1b3wA1 ASP 68 HB3 0.16 -0.04 -0.00 -0.04 2.70 2.78 1b3wA1 TYR 69 H 0.25 0.33 -0.34 -0.55 8.29 7.99 1b3wA1 TYR 69 HA 0.07 0.09 0.39 -0.75 4.56 4.35 1b3wA1 TYR 69 HB2 0.05 0.06 0.10 -0.04 3.06 3.23 1b3wA1 TYR 69 HB3 0.04 0.00 0.15 -0.04 2.98 3.13 1b3wA1 TYR 69 HD2 0.01 -0.04 -0.15 -0.04 7.15 6.92 1b3wA1 TYR 69 HE2 -0.07 0.01 -0.12 -0.04 6.85 6.64 1b3wA1 LEU 70 H 0.17 0.38 -0.03 -0.55 8.37 8.34 1b3wA1 LEU 70 HA 0.02 -0.02 0.35 -0.75 4.35 3.95 1b3wA1 LEU 70 HB2 0.06 -0.12 0.15 -0.04 1.64 1.69 1b3wA1 LEU 70 HB3 -0.02 0.11 0.15 -0.04 1.64 1.85 1b3wA1 LEU 70 HG -0.04 -0.13 0.01 -0.04 1.64 1.43 1b3wA1 LEU 70 HD13 -0.10 0.02 -0.37 -0.04 0.93 0.43 1b3wA1 LEU 70 HD23 -0.05 -0.04 -0.31 -0.04 0.89 0.45 1b3wA1 VAL 71 H -0.06 0.64 -0.08 -0.55 8.24 8.18 1b3wA1 VAL 71 HA -0.14 0.03 0.31 -0.75 4.13 3.58 1b3wA1 VAL 71 HB -0.03 0.07 0.08 -0.04 2.12 2.20 1b3wA1 VAL 71 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 1b3wA1 VAL 71 HG23 -0.80 0.00 -0.05 -0.04 0.95 0.07 1b3wA1 ASN 72 H -0.01 0.60 -0.14 -0.55 8.53 8.43 1b3wA1 ASN 72 HA -0.03 0.02 0.33 -0.75 4.76 4.32 1b3wA1 ASN 72 HB2 -0.07 0.05 0.15 -0.04 2.88 2.97 1b3wA1 ASN 72 HB3 -0.05 -0.05 -0.01 -0.04 2.79 2.63 1b3wA1 ASN 72 HD21 0.06 -0.06 -0.02 -0.04 7.03 6.97 1b3wA1 ASN 72 HD22 0.04 -0.06 -0.05 -0.04 7.74 7.63 1b3wA1 PHE 73 H -0.08 0.54 -0.24 -0.55 8.34 8.01 1b3wA1 PHE 73 HA -0.21 0.02 0.40 -0.75 4.62 4.07 1b3wA1 PHE 73 HB2 -0.51 -0.03 0.06 -0.04 3.15 2.62 1b3wA1 PHE 73 HB3 -0.23 0.03 0.11 -0.04 3.06 2.93 1b3wA1 PHE 73 HD2 -0.14 -0.00 -0.16 -0.04 7.28 6.93 1b3wA1 PHE 73 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.20 1b3wA1 PHE 73 HZ -0.05 0.05 -0.01 -0.04 7.32 7.27 1b3wA1 ALA 74 H 0.06 0.52 -0.11 -0.55 8.40 8.33 1b3wA1 ALA 74 HA -0.08 -0.01 0.29 -0.75 4.34 3.79 1b3wA1 ALA 74 HB3 -0.04 0.03 -0.00 -0.04 1.41 1.36 1b3wA1 GLN 75 H -0.08 0.72 0.00 -0.55 8.47 8.57 1b3wA1 GLN 75 HA -0.07 0.06 0.34 -0.75 4.36 3.94 1b3wA1 GLN 75 HB2 -0.04 -0.00 0.09 -0.04 2.15 2.15 1b3wA1 GLN 75 HB3 -0.05 0.02 0.10 -0.04 2.02 2.04 1b3wA1 GLN 75 HG2 -0.04 -0.01 -0.01 -0.04 2.40 2.29 1b3wA1 GLN 75 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 1b3wA1 GLN 75 HE21 -0.05 -0.06 -0.12 -0.04 6.97 6.70 1b3wA1 GLN 75 HE22 -0.05 -0.00 -0.34 -0.04 7.69 7.25 1b3wA1 SER 76 H -0.15 0.52 -0.32 -0.55 8.46 7.96 1b3wA1 SER 76 HA -0.11 -0.03 0.43 -0.75 4.49 4.03 1b3wA1 SER 76 HB2 -0.26 0.13 0.15 -0.04 3.95 3.92 1b3wA1 SER 76 HB3 -0.16 -0.12 0.10 -0.04 3.93 3.71 1b3wA1 ASN 77 H -0.27 0.48 -0.39 -0.55 8.53 7.80 1b3wA1 ASN 77 HA -0.18 0.15 0.97 -0.75 4.76 4.94 1b3wA1 ASN 77 HB2 -0.52 0.03 0.05 -0.04 2.88 2.40 1b3wA1 ASN 77 HB3 -0.25 -0.03 0.16 -0.04 2.79 2.63 1b3wA1 ASN 77 HD21 -0.79 -0.14 -0.07 -0.04 7.03 5.99 1b3wA1 ASN 77 HD22 -1.34 0.51 0.00 -0.04 7.74 6.87 1b3wA1 GLY 78 H -0.11 0.34 -0.17 -0.55 8.43 7.94 1b3wA1 GLY 78 HA2 -0.06 0.01 0.29 -0.51 4.01 3.75 1b3wA1 GLY 78 HA3 -0.05 -0.02 0.36 -0.51 4.01 3.79 1b3wA1 LYS 79 H -0.09 0.40 -0.22 -0.55 8.42 7.96 1b3wA1 LYS 79 HA -0.03 0.26 0.73 -0.75 4.32 4.52 1b3wA1 LYS 79 HB2 -0.05 -0.15 -0.09 -0.04 1.87 1.54 1b3wA1 LYS 79 HB3 -0.03 -0.12 -0.31 -0.04 1.79 1.28 1b3wA1 LYS 79 HG2 -0.09 0.08 -0.25 -0.04 1.46 1.16 1b3wA1 LYS 79 HG3 0.03 -0.16 -0.23 -0.04 1.46 1.06 1b3wA1 LYS 79 HD2 0.05 -0.16 -0.30 -0.04 1.69 1.23 1b3wA1 LYS 79 HD3 -0.00 0.12 -0.23 -0.04 1.68 1.53 1b3wA1 LYS 79 HE2 -0.05 0.22 -0.00 -0.04 2.99 3.12 1b3wA1 LYS 79 HE3 0.05 -0.21 -0.19 -0.04 2.99 2.60 1b3wA1 LEU 80 H -0.08 0.60 0.33 -0.55 8.37 8.67 1b3wA1 LEU 80 HA -0.07 0.12 0.51 -0.75 4.35 4.16 1b3wA1 LEU 80 HB2 -0.28 -0.08 0.10 -0.04 1.64 1.35 1b3wA1 LEU 80 HB3 -0.20 -0.09 0.05 -0.04 1.64 1.36 1b3wA1 LEU 80 HG -0.06 0.12 0.09 -0.04 1.64 1.75 1b3wA1 LEU 80 HD13 -0.14 -0.01 -0.06 -0.04 0.93 0.68 1b3wA1 LEU 80 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.83 1b3wA1 ILE 81 H -0.09 0.16 0.26 -0.55 8.25 8.03 1b3wA1 ILE 81 HA -0.18 0.34 1.10 -0.75 4.18 4.69 1b3wA1 ILE 81 HB -0.20 0.00 0.13 -0.04 1.89 1.78 1b3wA1 ILE 81 HG12 -0.13 -0.01 -0.19 -0.04 1.49 1.12 1b3wA1 ILE 81 HG13 -0.11 0.10 -0.30 -0.04 1.21 0.86 1b3wA1 ILE 81 HG23 -0.28 -0.02 -0.17 -0.04 0.93 0.41 1b3wA1 ILE 81 HD13 -0.13 0.02 -0.01 -0.04 0.88 0.71 1b3wA1 ARG 82 H -0.22 0.54 0.22 -0.55 8.46 8.45 1b3wA1 ARG 82 HA -0.26 0.25 1.07 -0.75 4.34 4.65 1b3wA1 ARG 82 HB2 -0.15 -0.07 0.02 -0.04 1.90 1.67 1b3wA1 ARG 82 HB3 -0.15 0.03 -0.10 -0.04 1.80 1.54 1b3wA1 ARG 82 HG2 -0.09 0.03 -0.15 -0.04 1.67 1.42 1b3wA1 ARG 82 HG3 -0.27 -0.03 -0.35 -0.04 1.67 0.98 1b3wA1 ARG 82 HD2 -0.10 0.01 -0.27 -0.04 3.22 2.81 1b3wA1 ARG 82 HD3 -0.10 -0.02 -0.21 -0.04 3.22 2.85 1b3wA1 GLY 83 H -0.81 0.37 0.16 -0.55 8.43 7.60 1b3wA1 GLY 83 HA2 -0.57 0.04 0.48 -0.51 4.01 3.45 1b3wA1 GLY 83 HA3 -1.94 0.02 0.24 -0.51 4.01 1.82 1b3wA1 HIS 84 H 0.16 0.18 0.03 -0.55 8.41 8.23 1b3wA1 HIS 84 HA 0.17 -0.02 0.64 -0.75 4.63 4.67 1b3wA1 HIS 84 HB2 0.03 0.13 -0.37 -0.04 3.26 3.01 1b3wA1 HIS 84 HB3 0.07 0.07 -0.15 -0.04 3.20 3.15 1b3wA1 HIS 84 HD2 0.21 0.10 -0.22 -0.04 6.97 7.02 1b3wA1 HIS 84 HE1 -0.51 -0.10 -0.14 -0.04 7.75 6.96 1b3wA1 THR 85 H 0.01 0.23 -0.05 -0.55 8.28 7.92 1b3wA1 THR 85 HA 0.15 0.12 0.29 -0.75 4.39 4.19 1b3wA1 THR 85 HB -0.59 -0.03 -0.03 -0.04 4.32 3.62 1b3wA1 THR 85 HG23 -0.37 -0.02 -0.19 -0.04 1.22 0.61 1b3wA1 LEU 86 H 0.11 0.46 0.11 -0.55 8.37 8.51 1b3wA1 LEU 86 HA 0.08 0.13 0.52 -0.75 4.35 4.33 1b3wA1 LEU 86 HB2 -0.11 0.13 0.20 -0.04 1.64 1.82 1b3wA1 LEU 86 HB3 -0.15 -0.02 0.00 -0.04 1.64 1.43 1b3wA1 LEU 86 HG -0.19 -0.08 -0.11 -0.04 1.64 1.22 1b3wA1 LEU 86 HD13 -0.67 -0.01 -0.03 -0.04 0.93 0.18 1b3wA1 LEU 86 HD23 -0.55 0.01 -0.10 -0.04 0.89 0.22 1b3wA1 VAL 87 H 0.05 0.34 0.03 -0.55 8.24 8.11 1b3wA1 VAL 87 HA 0.18 0.14 0.86 -0.75 4.13 4.55 1b3wA1 VAL 87 HB -0.09 0.01 0.21 -0.04 2.12 2.22 1b3wA1 VAL 87 HG13 -0.72 -0.03 -0.10 -0.04 0.97 0.08 1b3wA1 VAL 87 HG23 -0.13 0.01 -0.14 -0.04 0.95 0.65 1b3wA1 TRP 88 H 0.37 0.39 0.14 -0.55 7.97 8.33 1b3wA1 TRP 88 HA 0.16 0.17 0.62 -0.75 4.62 4.81 1b3wA1 TRP 88 HB2 0.05 0.07 -0.40 -0.04 3.23 2.91 1b3wA1 TRP 88 HB3 0.06 0.12 -0.10 -0.04 3.23 3.28 1b3wA1 TRP 88 HD1 0.23 0.18 0.11 -0.04 7.22 7.70 1b3wA1 TRP 88 HE1 0.07 0.02 -0.05 -0.04 10.20 10.19 1b3wA1 TRP 88 HE3 -0.02 0.04 -0.08 -0.04 7.59 7.49 1b3wA1 TRP 88 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.28 1b3wA1 TRP 88 HZ3 0.02 0.02 -0.09 -0.04 7.13 7.04 1b3wA1 TRP 88 HH2 -0.03 0.02 -0.08 -0.04 7.19 7.07 1b3wA1 HIS 89 H 0.44 0.23 0.14 -0.55 8.41 8.68 1b3wA1 HIS 89 HA -0.08 0.12 0.73 -0.75 4.63 4.64 1b3wA1 HIS 89 HB2 -0.10 -0.00 0.14 -0.04 3.26 3.26 1b3wA1 HIS 89 HB3 0.06 -0.05 0.09 -0.04 3.20 3.26 1b3wA1 HIS 89 HD2 -0.08 0.00 -0.11 -0.04 6.97 6.75 1b3wA1 HIS 89 HE1 0.48 0.01 0.04 -0.04 7.75 8.25 1b3wA1 SER 90 H -1.88 0.06 -0.12 -0.55 8.46 5.96 1b3wA1 SER 90 HA -0.72 0.18 0.83 -0.75 4.49 4.02 1b3wA1 SER 90 HB2 -1.36 -0.00 -0.02 -0.04 3.95 2.53 1b3wA1 SER 90 HB3 -3.18 0.02 -0.04 -0.04 3.93 0.69 1b3wA1 GLN 91 H -0.45 0.16 0.11 -0.55 8.47 7.75 1b3wA1 GLN 91 HA -0.17 0.05 0.28 -0.75 4.36 3.77 1b3wA1 GLN 91 HB2 -0.18 0.12 -0.14 -0.04 2.15 1.91 1b3wA1 GLN 91 HB3 0.05 -0.07 0.20 -0.04 2.02 2.16 1b3wA1 GLN 91 HG2 -0.03 0.03 0.04 -0.04 2.40 2.39 1b3wA1 GLN 91 HG3 -0.20 -0.04 -0.04 -0.04 2.39 2.07 1b3wA1 GLN 91 HE21 0.19 0.03 0.03 -0.04 6.97 7.18 1b3wA1 GLN 91 HE22 0.11 -0.02 0.01 -0.04 7.69 7.75 1b3wA1 LEU 92 H -0.29 0.14 -0.21 -0.55 8.37 7.46 1b3wA1 LEU 92 HA -0.29 0.16 0.73 -0.75 4.35 4.20 1b3wA1 LEU 92 HB2 -0.31 0.10 -0.39 -0.04 1.64 1.00 1b3wA1 LEU 92 HB3 -0.38 -0.01 -0.07 -0.04 1.64 1.14 1b3wA1 LEU 92 HG -0.84 0.05 -0.14 -0.04 1.64 0.67 1b3wA1 LEU 92 HD13 -0.96 0.04 0.05 -0.04 0.93 0.01 1b3wA1 LEU 92 HD23 -0.55 -0.01 -0.00 -0.04 0.89 0.29 1b3wA1 PRO 93 HA -0.16 0.06 0.46 -0.51 4.44 4.28 1b3wA1 PRO 93 HB2 -1.07 -0.11 0.03 -0.04 2.28 1.09 1b3wA1 PRO 93 HB3 0.07 0.18 0.12 -0.04 2.02 2.35 1b3wA1 PRO 93 HG2 0.17 0.39 -0.12 -0.04 2.03 2.42 1b3wA1 PRO 93 HG3 0.05 0.03 -0.04 -0.04 2.03 2.02 1b3wA1 PRO 93 HD2 -1.11 0.11 0.08 -0.04 3.68 2.72 1b3wA1 PRO 93 HD3 -0.15 0.09 -0.05 -0.04 3.65 3.50 1b3wA1 GLY 94 H -0.10 0.21 0.21 -0.55 8.43 8.21 1b3wA1 GLY 94 HA2 -0.20 0.08 0.36 -0.51 4.01 3.74 1b3wA1 GLY 94 HA3 -0.08 0.09 0.36 -0.51 4.01 3.88 1b3wA1 TRP 95 H 0.07 0.11 -0.32 -0.55 7.97 7.28 1b3wA1 TRP 95 HA -0.10 0.10 0.35 -0.75 4.62 4.21 1b3wA1 TRP 95 HB2 -0.06 0.02 0.08 -0.04 3.23 3.23 1b3wA1 TRP 95 HB3 -0.07 0.02 0.09 -0.04 3.23 3.24 1b3wA1 TRP 95 HD1 -0.06 0.09 0.03 -0.04 7.22 7.24 1b3wA1 TRP 95 HE1 0.04 0.44 -0.37 -0.04 10.20 10.27 1b3wA1 TRP 95 HE3 -0.04 0.00 -0.25 -0.04 7.59 7.26 1b3wA1 TRP 95 HZ2 0.28 0.16 -0.15 -0.04 7.44 7.69 1b3wA1 TRP 95 HZ3 0.08 0.00 -0.05 -0.04 7.13 7.13 1b3wA1 TRP 95 HH2 0.28 0.02 -0.03 -0.04 7.19 7.42 1b3wA1 VAL 96 H -0.89 0.44 -0.37 -0.55 8.24 6.87 1b3wA1 VAL 96 HA -0.66 0.10 0.54 -0.75 4.13 3.36 1b3wA1 VAL 96 HB -1.13 0.07 0.08 -0.04 2.12 1.10 1b3wA1 VAL 96 HG13 -1.09 -0.01 -0.12 -0.04 0.97 -0.29 1b3wA1 VAL 96 HG23 -2.43 -0.01 -0.02 -0.04 0.95 -1.56 1b3wA1 SER 97 H -0.52 0.30 -0.02 -0.55 8.46 7.68 1b3wA1 SER 97 HA -0.44 -0.01 0.35 -0.75 4.49 3.63 1b3wA1 SER 97 HB2 -0.25 0.00 0.07 -0.04 3.95 3.74 1b3wA1 SER 97 HB3 -0.37 -0.05 0.09 -0.04 3.93 3.56 1b3wA1 SER 98 H -0.19 0.25 -0.57 -0.55 8.46 7.42 1b3wA1 SER 98 HA -0.11 0.09 0.53 -0.75 4.49 4.25 1b3wA1 SER 98 HB2 -0.04 -0.06 0.04 -0.04 3.95 3.85 1b3wA1 SER 98 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.83 1b3wA1 ILE 99 H -0.15 0.40 -0.29 -0.55 8.25 7.66 1b3wA1 ILE 99 HA -0.03 -0.06 0.44 -0.75 4.18 3.77 1b3wA1 ILE 99 HB -0.13 0.16 0.12 -0.04 1.89 2.00 1b3wA1 ILE 99 HG12 0.06 -0.08 0.06 -0.04 1.49 1.49 1b3wA1 ILE 99 HG13 0.02 0.27 0.19 -0.04 1.21 1.65 1b3wA1 ILE 99 HG23 -0.01 -0.06 -0.16 -0.04 0.93 0.65 1b3wA1 ILE 99 HD13 0.15 -0.04 -0.02 -0.04 0.88 0.93 1b3wA1 THR 100 H -0.03 -0.03 0.24 -0.55 8.28 7.91 1b3wA1 THR 100 HA -0.07 0.27 0.90 -0.75 4.39 4.74 1b3wA1 THR 100 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 1b3wA1 THR 100 HG23 -0.05 0.08 -0.07 -0.04 1.22 1.14 1b3wA1 ASP 101 H -0.01 -0.01 0.14 -0.55 8.40 7.97 1b3wA1 ASP 101 HA -0.01 0.19 0.75 -0.75 4.63 4.81 1b3wA1 ASP 101 HB2 0.00 0.10 0.11 -0.04 2.71 2.88 1b3wA1 ASP 101 HB3 0.01 -0.03 0.18 -0.04 2.70 2.82 1b3wA1 LYS 102 H -0.00 0.27 0.20 -0.55 8.42 8.33 1b3wA1 LYS 102 HA 0.00 0.09 0.17 -0.75 4.32 3.83 1b3wA1 LYS 102 HB2 -0.01 0.27 0.17 -0.04 1.87 2.26 1b3wA1 LYS 102 HB3 0.01 -0.10 0.18 -0.04 1.79 1.84 1b3wA1 LYS 102 HG2 0.02 -0.07 -0.22 -0.04 1.46 1.15 1b3wA1 LYS 102 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1b3wA1 LYS 102 HD2 0.00 0.20 0.12 -0.04 1.69 1.97 1b3wA1 LYS 102 HD3 0.01 -0.07 0.05 -0.04 1.68 1.63 1b3wA1 LYS 102 HE2 0.03 -0.08 0.01 -0.04 2.99 2.90 1b3wA1 LYS 102 HE3 0.03 0.01 0.10 -0.04 2.99 3.10 1b3wA1 ASN 103 H 0.02 0.14 -0.02 -0.55 8.53 8.13 1b3wA1 ASN 103 HA 0.04 0.12 0.44 -0.75 4.76 4.60 1b3wA1 ASN 103 HB2 0.02 -0.03 0.05 -0.04 2.88 2.89 1b3wA1 ASN 103 HB3 0.03 0.06 -0.01 -0.04 2.79 2.83 1b3wA1 ASN 103 HD21 0.02 0.05 0.02 -0.04 7.03 7.08 1b3wA1 ASN 103 HD22 0.02 -0.00 0.02 -0.04 7.74 7.74 1b3wA1 THR 104 H 0.03 0.07 -0.42 -0.55 8.28 7.41 1b3wA1 THR 104 HA 0.06 0.10 0.51 -0.75 4.39 4.30 1b3wA1 THR 104 HB 0.03 0.08 0.14 -0.04 4.32 4.52 1b3wA1 THR 104 HG23 0.07 0.01 -0.04 -0.04 1.22 1.22 1b3wA1 LEU 105 H 0.04 0.58 -0.08 -0.55 8.37 8.36 1b3wA1 LEU 105 HA 0.08 0.02 0.33 -0.75 4.35 4.02 1b3wA1 LEU 105 HB2 -0.02 0.06 -0.08 -0.04 1.64 1.56 1b3wA1 LEU 105 HB3 0.03 0.08 0.01 -0.04 1.64 1.72 1b3wA1 LEU 105 HG 0.10 -0.05 -0.12 -0.04 1.64 1.53 1b3wA1 LEU 105 HD13 -0.14 -0.01 0.00 -0.04 0.93 0.73 1b3wA1 LEU 105 HD23 -0.20 -0.01 -0.21 -0.04 0.89 0.43 1b3wA1 ILE 106 H 0.07 0.59 -0.15 -0.55 8.25 8.22 1b3wA1 ILE 106 HA 0.12 -0.00 0.33 -0.75 4.18 3.87 1b3wA1 ILE 106 HB 0.06 0.07 0.14 -0.04 1.89 2.11 1b3wA1 ILE 106 HG12 0.08 -0.06 -0.02 -0.04 1.49 1.46 1b3wA1 ILE 106 HG13 0.07 0.18 0.05 -0.04 1.21 1.46 1b3wA1 ILE 106 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.81 1b3wA1 ILE 106 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 1b3wA1 SER 107 H 0.09 0.46 -0.25 -0.55 8.46 8.21 1b3wA1 SER 107 HA 0.08 0.03 0.39 -0.75 4.49 4.24 1b3wA1 SER 107 HB2 0.07 0.09 0.17 -0.04 3.95 4.24 1b3wA1 SER 107 HB3 0.10 0.08 0.18 -0.04 3.93 4.25 1b3wA1 VAL 108 H 0.17 0.56 -0.11 -0.55 8.24 8.32 1b3wA1 VAL 108 HA 0.30 0.00 0.43 -0.75 4.13 4.11 1b3wA1 VAL 108 HB 0.26 0.10 0.18 -0.04 2.12 2.63 1b3wA1 VAL 108 HG13 0.60 -0.02 -0.10 -0.04 0.97 1.40 1b3wA1 VAL 108 HG23 0.30 0.05 0.05 -0.04 0.95 1.31 1b3wA1 LEU 109 H 0.26 0.74 -0.03 -0.55 8.37 8.80 1b3wA1 LEU 109 HA 0.45 -0.02 0.38 -0.75 4.35 4.41 1b3wA1 LEU 109 HB2 0.33 -0.03 0.10 -0.04 1.64 2.00 1b3wA1 LEU 109 HB3 0.18 0.13 0.18 -0.04 1.64 2.08 1b3wA1 LEU 109 HG 0.06 0.04 -0.27 -0.04 1.64 1.42 1b3wA1 LEU 109 HD13 -0.02 -0.02 0.00 -0.04 0.93 0.84 1b3wA1 LEU 109 HD23 0.12 -0.01 -0.06 -0.04 0.89 0.90 1b3wA1 LYS 110 H 0.12 0.64 -0.17 -0.55 8.42 8.46 1b3wA1 LYS 110 HA 0.01 0.02 0.48 -0.75 4.32 4.07 1b3wA1 LYS 110 HB2 0.06 0.09 0.14 -0.04 1.87 2.11 1b3wA1 LYS 110 HB3 0.02 -0.03 0.05 -0.04 1.79 1.78 1b3wA1 LYS 110 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1b3wA1 LYS 110 HG3 0.06 0.09 0.08 -0.04 1.46 1.65 1b3wA1 LYS 110 HD2 0.04 -0.08 -0.05 -0.04 1.69 1.56 1b3wA1 LYS 110 HD3 0.05 -0.01 -0.11 -0.04 1.68 1.57 1b3wA1 LYS 110 HE2 0.02 0.00 -0.02 -0.04 2.99 2.96 1b3wA1 LYS 110 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 1b3wA1 ASN 111 H 0.14 0.54 -0.13 -0.55 8.53 8.53 1b3wA1 ASN 111 HA 0.06 0.01 0.42 -0.75 4.76 4.49 1b3wA1 ASN 111 HB2 0.14 0.06 0.15 -0.04 2.88 3.19 1b3wA1 ASN 111 HB3 0.24 0.07 0.19 -0.04 2.79 3.25 1b3wA1 ASN 111 HD21 0.30 0.01 0.01 -0.04 7.03 7.30 1b3wA1 ASN 111 HD22 0.27 -0.05 0.00 -0.04 7.74 7.92 1b3wA1 HIS 112 H 0.20 0.60 -0.13 -0.55 8.41 8.53 1b3wA1 HIS 112 HA 0.18 -0.01 0.40 -0.75 4.63 4.45 1b3wA1 HIS 112 HB2 -0.32 -0.03 0.09 -0.04 3.26 2.96 1b3wA1 HIS 112 HB3 -0.54 0.11 0.15 -0.04 3.20 2.88 1b3wA1 HIS 112 HD2 -0.74 0.12 -0.04 -0.04 6.97 6.26 1b3wA1 HIS 112 HE1 -0.45 -0.05 -0.07 -0.04 7.75 7.13 1b3wA1 ILE 113 H -0.06 0.53 -0.07 -0.55 8.25 8.10 1b3wA1 ILE 113 HA -0.33 -0.02 0.36 -0.75 4.18 3.43 1b3wA1 ILE 113 HB -0.12 0.09 0.17 -0.04 1.89 1.99 1b3wA1 ILE 113 HG12 -0.19 -0.08 0.02 -0.04 1.49 1.20 1b3wA1 ILE 113 HG13 -0.09 0.29 0.14 -0.04 1.21 1.51 1b3wA1 ILE 113 HG23 -0.26 -0.01 -0.12 -0.04 0.93 0.50 1b3wA1 ILE 113 HD13 -0.14 -0.02 -0.01 -0.04 0.88 0.68 1b3wA1 THR 114 H -0.10 0.65 -0.16 -0.55 8.28 8.13 1b3wA1 THR 114 HA -0.16 0.02 0.29 -0.75 4.39 3.79 1b3wA1 THR 114 HB -0.07 0.01 0.18 -0.04 4.32 4.39 1b3wA1 THR 114 HG23 -0.08 -0.01 -0.06 -0.04 1.22 1.03 1b3wA1 THR 115 H -0.16 0.66 0.04 -0.55 8.28 8.27 1b3wA1 THR 115 HA -0.28 -0.01 0.30 -0.75 4.39 3.65 1b3wA1 THR 115 HB -0.77 0.03 0.10 -0.04 4.32 3.64 1b3wA1 THR 115 HG23 -0.98 -0.02 -0.06 -0.04 1.22 0.11 1b3wA1 VAL 116 H -0.30 0.58 -0.22 -0.55 8.24 7.75 1b3wA1 VAL 116 HA -0.14 0.00 0.43 -0.75 4.13 3.67 1b3wA1 VAL 116 HB -0.39 0.09 0.09 -0.04 2.12 1.86 1b3wA1 VAL 116 HG13 0.22 -0.02 -0.12 -0.04 0.97 1.00 1b3wA1 VAL 116 HG23 -0.24 0.02 -0.01 -0.04 0.95 0.68 1b3wA1 MET 117 H -0.36 0.72 0.00 -0.55 8.47 8.29 1b3wA1 MET 117 HA -0.06 -0.06 0.30 -0.75 4.52 3.94 1b3wA1 MET 117 HB2 -0.31 0.18 0.10 -0.04 2.15 2.08 1b3wA1 MET 117 HB3 -0.21 -0.03 -0.10 -0.04 2.03 1.66 1b3wA1 MET 117 HG2 -1.71 -0.10 -0.04 -0.04 2.63 0.73 1b3wA1 MET 117 HG3 -0.95 0.03 0.05 -0.04 2.56 1.66 1b3wA1 MET 117 HE3 -0.17 0.01 -0.03 -0.04 2.10 1.86 1b3wA1 THR 118 H -0.19 0.77 -0.12 -0.55 8.28 8.19 1b3wA1 THR 118 HA -0.08 0.06 0.43 -0.75 4.39 4.05 1b3wA1 THR 118 HB -0.19 0.04 0.08 -0.04 4.32 4.21 1b3wA1 THR 118 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.02 1b3wA1 ARG 119 H -0.33 0.42 -0.26 -0.55 8.46 7.74 1b3wA1 ARG 119 HA -0.37 0.01 0.32 -0.75 4.34 3.55 1b3wA1 ARG 119 HB2 -0.75 0.13 0.17 -0.04 1.90 1.40 1b3wA1 ARG 119 HB3 -1.15 0.06 0.07 -0.04 1.80 0.74 1b3wA1 ARG 119 HG2 -0.91 -0.00 0.01 -0.04 1.67 0.73 1b3wA1 ARG 119 HG3 -0.54 -0.03 0.08 -0.04 1.67 1.14 1b3wA1 ARG 119 HD2 -1.73 -0.00 0.01 -0.04 3.22 1.45 1b3wA1 ARG 119 HD3 -1.59 -0.02 -0.02 -0.04 3.22 1.55 1b3wA1 TYR 120 H -0.05 0.30 -0.45 -0.55 8.29 7.54 1b3wA1 TYR 120 HA -0.02 0.21 0.84 -0.75 4.56 4.83 1b3wA1 TYR 120 HB2 0.20 0.02 -0.06 -0.04 3.06 3.18 1b3wA1 TYR 120 HB3 0.01 -0.08 0.03 -0.04 2.98 2.91 1b3wA1 TYR 120 HD2 0.10 0.09 -0.08 -0.04 7.15 7.23 1b3wA1 TYR 120 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.68 1b3wA1 LYS 121 H 0.01 0.35 -0.23 -0.55 8.42 8.01 1b3wA1 LYS 121 HA 0.13 -0.07 0.43 -0.75 4.32 4.06 1b3wA1 LYS 121 HB2 0.00 0.06 0.22 -0.04 1.87 2.11 1b3wA1 LYS 121 HB3 -0.01 0.02 0.17 -0.04 1.79 1.93 1b3wA1 LYS 121 HG2 0.02 -0.05 -0.17 -0.04 1.46 1.23 1b3wA1 LYS 121 HG3 0.04 -0.08 0.12 -0.04 1.46 1.49 1b3wA1 LYS 121 HD2 -0.01 0.15 0.13 -0.04 1.69 1.92 1b3wA1 LYS 121 HD3 -0.01 -0.07 0.06 -0.04 1.68 1.62 1b3wA1 LYS 121 HE2 0.01 -0.08 0.01 -0.04 2.99 2.88 1b3wA1 LYS 121 HE3 0.01 0.00 0.10 -0.04 2.99 3.06 1b3wA1 GLY 122 H 0.10 0.08 0.18 -0.55 8.43 8.24 1b3wA1 GLY 122 HA2 0.05 -0.00 0.35 -0.51 4.01 3.89 1b3wA1 GLY 122 HA3 0.04 0.14 0.54 -0.51 4.01 4.22 1b3wA1 LYS 123 H 0.08 0.68 -0.23 -0.55 8.42 8.41 1b3wA1 LYS 123 HA 0.02 0.19 0.79 -0.75 4.32 4.56 1b3wA1 LYS 123 HB2 0.08 0.05 0.01 -0.04 1.87 1.97 1b3wA1 LYS 123 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 1b3wA1 LYS 123 HG2 0.03 0.00 -0.12 -0.04 1.46 1.33 1b3wA1 LYS 123 HG3 0.06 0.15 -0.21 -0.04 1.46 1.42 1b3wA1 LYS 123 HD2 0.14 -0.04 -0.03 -0.04 1.69 1.72 1b3wA1 LYS 123 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 1b3wA1 LYS 123 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 1b3wA1 LYS 123 HE3 0.03 0.09 -0.05 -0.04 2.99 3.02 1b3wA1 ILE 124 H 0.04 0.07 -0.07 -0.55 8.25 7.74 1b3wA1 ILE 124 HA -0.18 0.14 0.87 -0.75 4.18 4.25 1b3wA1 ILE 124 HB -0.05 -0.00 -0.03 -0.04 1.89 1.76 1b3wA1 ILE 124 HG12 0.05 0.14 -0.14 -0.04 1.49 1.50 1b3wA1 ILE 124 HG13 -0.13 -0.03 -0.14 -0.04 1.21 0.87 1b3wA1 ILE 124 HG23 -1.17 -0.04 -0.30 -0.04 0.93 -0.62 1b3wA1 ILE 124 HD13 -0.48 0.01 -0.21 -0.04 0.88 0.16 1b3wA1 TYR 125 H -0.04 0.33 0.30 -0.55 8.29 8.33 1b3wA1 TYR 125 HA -0.02 0.18 0.50 -0.75 4.56 4.46 1b3wA1 TYR 125 HB2 -0.06 0.00 0.12 -0.04 3.06 3.08 1b3wA1 TYR 125 HB3 -0.14 0.07 0.17 -0.04 2.98 3.03 1b3wA1 TYR 125 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.97 1b3wA1 TYR 125 HE2 0.14 -0.01 -0.11 -0.04 6.85 6.82 1b3wA1 ALA 126 H -0.13 0.34 0.22 -0.55 8.40 8.28 1b3wA1 ALA 126 HA -0.12 0.07 0.73 -0.75 4.34 4.27 1b3wA1 ALA 126 HB3 -0.23 0.02 -0.09 -0.04 1.41 1.06 1b3wA1 TRP 127 H 0.24 0.67 0.21 -0.55 7.97 8.55 1b3wA1 TRP 127 HA 0.01 0.15 0.87 -0.75 4.62 4.90 1b3wA1 TRP 127 HB2 0.03 0.07 -0.00 -0.04 3.23 3.29 1b3wA1 TRP 127 HB3 0.01 -0.05 -0.23 -0.04 3.23 2.92 1b3wA1 TRP 127 HD1 0.00 0.07 -0.18 -0.04 7.22 7.07 1b3wA1 TRP 127 HE1 0.02 0.08 -0.11 -0.04 10.20 10.14 1b3wA1 TRP 127 HE3 0.02 -0.01 -0.30 -0.04 7.59 7.26 1b3wA1 TRP 127 HZ2 0.11 0.10 -0.15 -0.04 7.44 7.46 1b3wA1 TRP 127 HZ3 0.03 -0.03 -0.23 -0.04 7.13 6.86 1b3wA1 TRP 127 HH2 0.09 0.04 -0.17 -0.04 7.19 7.11 1b3wA1 ASP 128 H 0.31 0.58 0.00 -0.55 8.40 8.74 1b3wA1 ASP 128 HA 0.25 0.07 0.58 -0.75 4.63 4.77 1b3wA1 ASP 128 HB2 0.24 0.00 0.21 -0.04 2.71 3.13 1b3wA1 ASP 128 HB3 0.14 -0.05 -0.03 -0.04 2.70 2.72 1b3wA1 VAL 129 H 0.19 0.45 0.07 -0.55 8.24 8.41 1b3wA1 VAL 129 HA -0.07 -0.01 0.49 -0.75 4.13 3.78 1b3wA1 VAL 129 HB -0.51 0.13 0.13 -0.04 2.12 1.83 1b3wA1 VAL 129 HG13 -0.66 -0.01 -0.23 -0.04 0.97 0.02 1b3wA1 VAL 129 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1b3wA1 LEU 130 H 0.01 0.39 0.19 -0.55 8.37 8.41 1b3wA1 LEU 130 HA -0.03 0.24 0.94 -0.75 4.35 4.75 1b3wA1 LEU 130 HB2 0.08 -0.04 0.11 -0.04 1.64 1.75 1b3wA1 LEU 130 HB3 0.01 -0.03 -0.02 -0.04 1.64 1.56 1b3wA1 LEU 130 HG -0.60 0.02 -0.15 -0.04 1.64 0.87 1b3wA1 LEU 130 HD13 -0.21 -0.01 -0.06 -0.04 0.93 0.62 1b3wA1 LEU 130 HD23 -0.16 0.06 -0.14 -0.04 0.89 0.60 1b3wA1 ASN 131 H 0.10 0.51 0.23 -0.55 8.53 8.82 1b3wA1 ASN 131 HA 0.01 0.18 1.02 -0.75 4.76 5.22 1b3wA1 ASN 131 HB2 -0.23 0.04 -0.20 -0.04 2.88 2.45 1b3wA1 ASN 131 HB3 -0.55 -0.04 0.07 -0.04 2.79 2.23 1b3wA1 ASN 131 HD21 -1.00 -0.01 -0.11 -0.04 7.03 5.86 1b3wA1 ASN 131 HD22 -2.72 -0.01 -0.11 -0.04 7.74 4.87 1b3wA1 GLU 132 H 0.10 0.54 0.24 -0.55 8.60 8.93 1b3wA1 GLU 132 HA 0.18 -0.01 0.48 -0.75 4.29 4.18 1b3wA1 GLU 132 HB2 0.71 0.05 -0.00 -0.04 2.09 2.81 1b3wA1 GLU 132 HB3 0.53 0.03 0.17 -0.04 1.99 2.67 1b3wA1 GLU 132 HG2 0.48 -0.12 0.07 -0.04 2.34 2.73 1b3wA1 GLU 132 HG3 0.06 -0.03 -0.11 -0.04 2.34 2.22 1b3wA1 ILE 133 H 0.04 0.17 -0.07 -0.55 8.25 7.83 1b3wA1 ILE 133 HA 0.02 0.19 0.78 -0.75 4.18 4.42 1b3wA1 ILE 133 HB -0.06 -0.02 0.13 -0.04 1.89 1.91 1b3wA1 ILE 133 HG12 -0.23 -0.01 -0.09 -0.04 1.49 1.12 1b3wA1 ILE 133 HG13 -1.09 0.03 -0.32 -0.04 1.21 -0.21 1b3wA1 ILE 133 HG23 0.11 -0.00 -0.21 -0.04 0.93 0.80 1b3wA1 ILE 133 HD13 -0.23 0.01 -0.07 -0.04 0.88 0.55 1b3wA1 PHE 134 H 0.07 0.07 -0.24 -0.55 8.34 7.69 1b3wA1 PHE 134 HA -0.07 0.23 1.05 -0.75 4.62 5.08 1b3wA1 PHE 134 HB2 -0.04 -0.11 -0.03 -0.04 3.15 2.92 1b3wA1 PHE 134 HB3 -0.07 0.15 -0.13 -0.04 3.06 2.97 1b3wA1 PHE 134 HD2 -0.08 0.01 -0.32 -0.04 7.28 6.85 1b3wA1 PHE 134 HE2 -0.60 0.01 -0.09 -0.04 7.38 6.66 1b3wA1 PHE 134 HZ -0.26 0.01 -0.05 -0.04 7.32 6.98 1b3wA1 ASN 135 H 0.11 0.88 0.13 -0.55 8.53 9.11 1b3wA1 ASN 135 HA 0.04 0.10 0.54 -0.75 4.76 4.69 1b3wA1 ASN 135 HB2 0.04 -0.00 -0.05 -0.04 2.88 2.82 1b3wA1 ASN 135 HB3 0.03 -0.08 0.04 -0.04 2.79 2.74 1b3wA1 ASN 135 HD21 -0.01 0.02 -0.14 -0.04 7.03 6.85 1b3wA1 ASN 135 HD22 0.01 -0.04 -0.34 -0.04 7.74 7.33 1b3wA1 GLU 136 H 0.05 0.18 0.12 -0.55 8.60 8.40 1b3wA1 GLU 136 HA 0.01 0.10 0.31 -0.75 4.29 3.96 1b3wA1 GLU 136 HB2 0.05 0.01 0.09 -0.04 2.09 2.20 1b3wA1 GLU 136 HB3 0.10 0.01 0.07 -0.04 1.99 2.12 1b3wA1 GLU 136 HG2 0.11 -0.01 0.10 -0.04 2.34 2.51 1b3wA1 GLU 136 HG3 0.15 0.04 0.05 -0.04 2.34 2.55 1b3wA1 ASP 137 H -0.02 0.04 -0.39 -0.55 8.40 7.49 1b3wA1 ASP 137 HA -0.15 0.13 0.57 -0.75 4.63 4.42 1b3wA1 ASP 137 HB2 -0.05 0.08 0.14 -0.04 2.71 2.84 1b3wA1 ASP 137 HB3 -0.03 -0.00 0.04 -0.04 2.70 2.66 1b3wA1 GLY 138 H -0.07 0.50 -0.58 -0.55 8.43 7.74 1b3wA1 GLY 138 HA2 -0.21 -0.01 0.26 -0.51 4.01 3.54 1b3wA1 GLY 138 HA3 -0.11 0.17 0.50 -0.51 4.01 4.06 1b3wA1 SER 139 H 0.04 -0.04 -0.47 -0.55 8.46 7.44 1b3wA1 SER 139 HA 0.19 0.17 0.56 -0.75 4.49 4.65 1b3wA1 SER 139 HB2 0.07 0.05 0.05 -0.04 3.95 4.08 1b3wA1 SER 139 HB3 0.06 0.06 -0.00 -0.04 3.93 4.01 1b3wA1 LEU 140 H 0.02 0.13 0.14 -0.55 8.37 8.11 1b3wA1 LEU 140 HA -0.25 0.19 0.60 -0.75 4.35 4.13 1b3wA1 LEU 140 HB2 -0.47 -0.05 0.13 -0.04 1.64 1.21 1b3wA1 LEU 140 HB3 -0.88 0.07 -0.00 -0.04 1.64 0.79 1b3wA1 LEU 140 HG -0.09 -0.00 0.05 -0.04 1.64 1.56 1b3wA1 LEU 140 HD13 0.27 -0.00 0.03 -0.04 0.93 1.18 1b3wA1 LEU 140 HD23 -0.40 0.02 0.00 -0.04 0.89 0.47 1b3wA1 ARG 141 H -0.22 0.77 0.21 -0.55 8.46 8.65 1b3wA1 ARG 141 HA -0.08 -0.00 0.34 -0.75 4.34 3.84 1b3wA1 ARG 141 HB2 -0.08 -0.01 -0.42 -0.04 1.90 1.35 1b3wA1 ARG 141 HB3 -0.11 -0.02 -0.03 -0.04 1.80 1.61 1b3wA1 ARG 141 HG2 -0.15 -0.04 -0.33 -0.04 1.67 1.12 1b3wA1 ARG 141 HG3 -0.12 -0.02 -0.11 -0.04 1.67 1.39 1b3wA1 ARG 141 HD2 -0.40 -0.01 -0.01 -0.04 3.22 2.75 1b3wA1 ARG 141 HD3 -0.83 -0.04 -0.08 -0.04 3.22 2.23 1b3wA1 ASN 142 H -0.02 0.13 0.06 -0.55 8.53 8.16 1b3wA1 ASN 142 HA 0.30 0.14 0.65 -0.75 4.76 5.09 1b3wA1 ASN 142 HB2 0.05 -0.04 0.18 -0.04 2.88 3.03 1b3wA1 ASN 142 HB3 0.08 0.03 0.14 -0.04 2.79 3.01 1b3wA1 ASN 142 HD21 0.33 0.02 -0.07 -0.04 7.03 7.28 1b3wA1 ASN 142 HD22 0.26 0.01 -0.08 -0.04 7.74 7.89 1b3wA1 SER 143 H 0.06 0.36 -0.12 -0.55 8.46 8.22 1b3wA1 SER 143 HA -0.05 0.21 0.63 -0.75 4.49 4.52 1b3wA1 SER 143 HB2 0.05 -0.01 0.12 -0.04 3.95 4.07 1b3wA1 SER 143 HB3 0.01 0.08 0.00 -0.04 3.93 3.99 1b3wA1 VAL 144 H -0.25 0.20 0.14 -0.55 8.24 7.78 1b3wA1 VAL 144 HA -0.21 0.14 0.33 -0.75 4.13 3.64 1b3wA1 VAL 144 HB -0.35 0.09 0.18 -0.04 2.12 1.99 1b3wA1 VAL 144 HG13 -1.01 -0.02 -0.03 -0.04 0.97 -0.13 1b3wA1 VAL 144 HG23 -0.36 0.04 -0.04 -0.04 0.95 0.55 1b3wA1 PHE 145 H -0.47 0.05 -0.27 -0.55 8.34 7.09 1b3wA1 PHE 145 HA -0.26 0.09 0.27 -0.75 4.62 3.97 1b3wA1 PHE 145 HB2 -0.83 -0.04 -0.02 -0.04 3.15 2.21 1b3wA1 PHE 145 HB3 -0.94 0.05 -0.04 -0.04 3.06 2.09 1b3wA1 PHE 145 HD2 -0.15 -0.02 -0.08 -0.04 7.28 6.99 1b3wA1 PHE 145 HE2 -0.09 0.13 -0.07 -0.04 7.38 7.31 1b3wA1 PHE 145 HZ -0.59 0.06 0.02 -0.04 7.32 6.78 1b3wA1 TYR 146 H -0.03 0.04 -0.30 -0.55 8.29 7.45 1b3wA1 TYR 146 HA 0.05 0.09 0.38 -0.75 4.56 4.33 1b3wA1 TYR 146 HB2 0.09 -0.03 0.09 -0.04 3.06 3.16 1b3wA1 TYR 146 HB3 -0.01 -0.03 0.19 -0.04 2.98 3.10 1b3wA1 TYR 146 HD2 0.19 -0.03 -0.20 -0.04 7.15 7.07 1b3wA1 TYR 146 HE2 0.12 -0.02 -0.08 -0.04 6.85 6.83 1b3wA1 ASN 147 H -0.02 0.65 -0.10 -0.55 8.53 8.51 1b3wA1 ASN 147 HA -0.14 0.03 0.38 -0.75 4.76 4.27 1b3wA1 ASN 147 HB2 -0.09 0.01 0.04 -0.04 2.88 2.81 1b3wA1 ASN 147 HB3 -0.06 0.00 -0.03 -0.04 2.79 2.66 1b3wA1 ASN 147 HD21 -0.01 0.09 -0.10 -0.04 7.03 6.97 1b3wA1 ASN 147 HD22 -0.06 -0.02 -0.15 -0.04 7.74 7.47 1b3wA1 VAL 148 H -0.12 0.64 -0.07 -0.55 8.24 8.13 1b3wA1 VAL 148 HA -0.07 0.11 0.51 -0.75 4.13 3.93 1b3wA1 VAL 148 HB -0.11 0.02 0.02 -0.04 2.12 2.01 1b3wA1 VAL 148 HG13 -0.04 -0.01 -0.46 -0.04 0.97 0.42 1b3wA1 VAL 148 HG23 -0.11 0.05 -0.01 -0.04 0.95 0.83 1b3wA1 ILE 149 H -0.05 0.41 0.03 -0.55 8.25 8.09 1b3wA1 ILE 149 HA 0.01 0.06 0.70 -0.75 4.18 4.20 1b3wA1 ILE 149 HB 0.11 0.19 0.13 -0.04 1.89 2.28 1b3wA1 ILE 149 HG12 0.06 0.01 -0.03 -0.04 1.49 1.49 1b3wA1 ILE 149 HG13 0.03 -0.04 -0.03 -0.04 1.21 1.12 1b3wA1 ILE 149 HG23 0.11 -0.05 -0.14 -0.04 0.93 0.81 1b3wA1 ILE 149 HD13 0.17 -0.03 -0.11 -0.04 0.88 0.87 1b3wA1 GLY 150 H -0.06 0.26 0.03 -0.55 8.43 8.11 1b3wA1 GLY 150 HA2 -0.33 0.26 0.38 -0.51 4.01 3.81 1b3wA1 GLY 150 HA3 -0.05 0.11 0.72 -0.51 4.01 4.28 1b3wA1 GLU 151 H 0.10 0.21 0.16 -0.55 8.60 8.53 1b3wA1 GLU 151 HA 0.36 0.06 0.31 -0.75 4.29 4.26 1b3wA1 GLU 151 HB2 0.39 0.02 0.14 -0.04 2.09 2.60 1b3wA1 GLU 151 HB3 0.22 0.06 0.08 -0.04 1.99 2.31 1b3wA1 GLU 151 HG2 0.28 0.00 0.02 -0.04 2.34 2.60 1b3wA1 GLU 151 HG3 0.33 -0.04 0.12 -0.04 2.34 2.71 1b3wA1 ASP 152 H 0.10 0.20 -0.45 -0.55 8.40 7.70 1b3wA1 ASP 152 HA 0.00 0.07 0.34 -0.75 4.63 4.28 1b3wA1 ASP 152 HB2 0.05 0.03 0.05 -0.04 2.71 2.80 1b3wA1 ASP 152 HB3 0.06 0.10 -0.09 -0.04 2.70 2.73 1b3wA1 TYR 153 H 0.26 0.49 -0.47 -0.55 8.29 8.02 1b3wA1 TYR 153 HA -0.01 0.04 0.30 -0.75 4.56 4.14 1b3wA1 TYR 153 HB2 0.02 -0.03 0.01 -0.04 3.06 3.02 1b3wA1 TYR 153 HB3 0.07 0.13 -0.01 -0.04 2.98 3.13 1b3wA1 TYR 153 HD2 -0.01 0.29 -0.14 -0.04 7.15 7.25 1b3wA1 TYR 153 HE2 0.06 0.00 -0.13 -0.04 6.85 6.74 1b3wA1 VAL 154 H -0.52 0.39 -0.35 -0.55 8.24 7.21 1b3wA1 VAL 154 HA -0.56 0.00 0.27 -0.75 4.13 3.09 1b3wA1 VAL 154 HB -0.88 0.10 0.09 -0.04 2.12 1.39 1b3wA1 VAL 154 HG13 -1.19 0.00 -0.14 -0.04 0.97 -0.40 1b3wA1 VAL 154 HG23 -1.07 -0.01 0.01 -0.04 0.95 -0.17 1b3wA1 ARG 155 H -0.22 0.19 -0.17 -0.55 8.46 7.71 1b3wA1 ARG 155 HA -0.06 0.07 0.37 -0.75 4.34 3.96 1b3wA1 ARG 155 HB2 -0.07 0.01 0.06 -0.04 1.90 1.86 1b3wA1 ARG 155 HB3 -0.04 0.07 0.13 -0.04 1.80 1.92 1b3wA1 ARG 155 HG2 -0.00 0.00 -0.35 -0.04 1.67 1.28 1b3wA1 ARG 155 HG3 -0.00 0.00 -0.05 -0.04 1.67 1.58 1b3wA1 ARG 155 HD2 0.01 0.00 -0.04 -0.04 3.22 3.15 1b3wA1 ARG 155 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 1b3wA1 ILE 156 H -0.03 0.53 -0.09 -0.55 8.25 8.12 1b3wA1 ILE 156 HA 0.00 0.03 0.33 -0.75 4.18 3.79 1b3wA1 ILE 156 HB 0.04 0.02 0.07 -0.04 1.89 1.98 1b3wA1 ILE 156 HG12 0.03 0.00 -0.01 -0.04 1.49 1.47 1b3wA1 ILE 156 HG13 0.02 0.12 0.00 -0.04 1.21 1.31 1b3wA1 ILE 156 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1b3wA1 ILE 156 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 1b3wA1 ALA 157 H -0.09 0.60 -0.29 -0.55 8.40 8.08 1b3wA1 ALA 157 HA -0.12 0.02 0.37 -0.75 4.34 3.86 1b3wA1 ALA 157 HB3 -0.29 -0.00 0.03 -0.04 1.41 1.11 1b3wA1 PHE 158 H -0.05 0.52 -0.02 -0.55 8.34 8.24 1b3wA1 PHE 158 HA -0.05 -0.03 0.36 -0.75 4.62 4.15 1b3wA1 PHE 158 HB2 -0.10 0.07 0.08 -0.04 3.15 3.16 1b3wA1 PHE 158 HB3 -0.04 0.13 -0.09 -0.04 3.06 3.02 1b3wA1 PHE 158 HD2 -0.13 0.20 0.01 -0.04 7.28 7.33 1b3wA1 PHE 158 HE2 -0.10 -0.07 -0.20 -0.04 7.38 6.96 1b3wA1 PHE 158 HZ 0.02 -0.08 -0.19 -0.04 7.32 7.02 1b3wA1 GLU 159 H 0.06 0.63 -0.11 -0.55 8.60 8.64 1b3wA1 GLU 159 HA 0.05 0.07 0.41 -0.75 4.29 4.06 1b3wA1 GLU 159 HB2 0.02 0.05 0.06 -0.04 2.09 2.18 1b3wA1 GLU 159 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 1b3wA1 GLU 159 HG2 0.03 0.03 0.05 -0.04 2.34 2.41 1b3wA1 GLU 159 HG3 0.03 0.07 0.08 -0.04 2.34 2.49 1b3wA1 THR 160 H -0.02 0.46 -0.26 -0.55 8.28 7.91 1b3wA1 THR 160 HA -0.02 0.01 0.43 -0.75 4.39 4.06 1b3wA1 THR 160 HB -0.07 0.09 0.21 -0.04 4.32 4.51 1b3wA1 THR 160 HG23 -0.06 -0.03 -0.03 -0.04 1.22 1.06 1b3wA1 ALA 161 H -0.09 0.62 -0.02 -0.55 8.40 8.36 1b3wA1 ALA 161 HA -0.16 -0.05 0.25 -0.75 4.34 3.63 1b3wA1 ALA 161 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 1b3wA1 ARG 162 H 0.03 0.72 -0.12 -0.55 8.46 8.53 1b3wA1 ARG 162 HA 0.04 0.04 0.26 -0.75 4.34 3.93 1b3wA1 ARG 162 HB2 0.07 -0.01 0.13 -0.04 1.90 2.04 1b3wA1 ARG 162 HB3 0.04 0.08 0.15 -0.04 1.80 2.03 1b3wA1 ARG 162 HG2 0.03 -0.04 0.00 -0.04 1.67 1.63 1b3wA1 ARG 162 HG3 0.02 0.01 -0.29 -0.04 1.67 1.37 1b3wA1 ARG 162 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1b3wA1 ARG 162 HD3 0.04 0.02 0.12 -0.04 3.22 3.36 1b3wA1 SER 163 H -0.00 0.41 -0.28 -0.55 8.46 8.04 1b3wA1 SER 163 HA 0.00 0.06 0.57 -0.75 4.49 4.37 1b3wA1 SER 163 HB2 -0.01 -0.09 0.02 -0.04 3.95 3.83 1b3wA1 SER 163 HB3 0.00 -0.04 0.10 -0.04 3.93 3.94 1b3wA1 VAL 164 H -0.04 0.56 -0.04 -0.55 8.24 8.17 1b3wA1 VAL 164 HA -0.04 -0.01 0.44 -0.75 4.13 3.77 1b3wA1 VAL 164 HB -0.11 0.05 0.03 -0.04 2.12 2.06 1b3wA1 VAL 164 HG13 -0.10 -0.02 -0.14 -0.04 0.97 0.67 1b3wA1 VAL 164 HG23 -0.08 0.02 -0.03 -0.04 0.95 0.82 1b3wA1 ASP 165 H -0.01 0.56 -0.25 -0.55 8.40 8.15 1b3wA1 ASP 165 HA 0.03 0.14 0.66 -0.75 4.63 4.70 1b3wA1 ASP 165 HB2 0.05 0.07 -0.20 -0.04 2.71 2.58 1b3wA1 ASP 165 HB3 0.10 -0.01 0.12 -0.04 2.70 2.86 1b3wA1 PRO 166 HA 0.04 0.13 0.52 -0.51 4.44 4.62 1b3wA1 PRO 166 HB2 0.02 -0.04 0.11 -0.04 2.28 2.33 1b3wA1 PRO 166 HB3 0.02 0.13 0.18 -0.04 2.02 2.31 1b3wA1 PRO 166 HG2 0.02 -0.03 -0.02 -0.04 2.03 1.95 1b3wA1 PRO 166 HG3 0.01 0.00 0.05 -0.04 2.03 2.06 1b3wA1 PRO 166 HD2 0.02 0.06 0.06 -0.04 3.68 3.77 1b3wA1 PRO 166 HD3 0.01 0.32 -0.08 -0.04 3.65 3.86 1b3wA1 ASN 167 H 0.05 -0.04 -0.62 -0.55 8.53 7.37 1b3wA1 ASN 167 HA 0.03 0.17 0.76 -0.75 4.76 4.96 1b3wA1 ASN 167 HB2 0.03 -0.03 0.02 -0.04 2.88 2.86 1b3wA1 ASN 167 HB3 0.05 -0.10 0.01 -0.04 2.79 2.71 1b3wA1 ASN 167 HD21 0.04 0.01 -0.09 -0.04 7.03 6.95 1b3wA1 ASN 167 HD22 0.04 -0.08 -0.20 -0.04 7.74 7.46 1b3wA1 ALA 168 H 0.09 0.32 -0.08 -0.55 8.40 8.19 1b3wA1 ALA 168 HA -0.02 0.36 0.65 -0.75 4.34 4.57 1b3wA1 ALA 168 HB3 0.28 -0.05 -0.11 -0.04 1.41 1.49 1b3wA1 LYS 169 H -0.14 0.52 0.30 -0.55 8.42 8.54 1b3wA1 LYS 169 HA 0.06 0.13 0.69 -0.75 4.32 4.45 1b3wA1 LYS 169 HB2 -0.13 -0.08 0.22 -0.04 1.87 1.84 1b3wA1 LYS 169 HB3 0.30 -0.07 -0.09 -0.04 1.79 1.89 1b3wA1 LYS 169 HG2 -0.34 0.17 0.01 -0.04 1.46 1.27 1b3wA1 LYS 169 HG3 -0.29 -0.05 -0.04 -0.04 1.46 1.05 1b3wA1 LYS 169 HD2 0.08 -0.04 -0.06 -0.04 1.69 1.63 1b3wA1 LYS 169 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 1b3wA1 LYS 169 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 1b3wA1 LYS 169 HE3 -0.01 0.09 -0.06 -0.04 2.99 2.97 1b3wA1 LEU 170 H 0.16 0.23 0.14 -0.55 8.37 8.36 1b3wA1 LEU 170 HA 0.34 0.05 0.74 -0.75 4.35 4.72 1b3wA1 LEU 170 HB2 0.25 0.01 0.30 -0.04 1.64 2.15 1b3wA1 LEU 170 HB3 0.52 -0.05 0.11 -0.04 1.64 2.17 1b3wA1 LEU 170 HG 0.15 0.12 0.03 -0.04 1.64 1.90 1b3wA1 LEU 170 HD13 0.18 0.03 0.07 -0.04 0.93 1.16 1b3wA1 LEU 170 HD23 0.17 -0.01 -0.28 -0.04 0.89 0.72 1b3wA1 TYR 171 H 0.47 0.49 0.41 -0.55 8.29 9.11 1b3wA1 TYR 171 HA 0.20 0.36 1.01 -0.75 4.56 5.39 1b3wA1 TYR 171 HB2 0.17 0.23 -0.02 -0.04 3.06 3.40 1b3wA1 TYR 171 HB3 0.16 -0.13 -0.26 -0.04 2.98 2.71 1b3wA1 TYR 171 HD2 0.12 -0.04 -0.62 -0.04 7.15 6.56 1b3wA1 TYR 171 HE2 0.11 0.03 -0.36 -0.04 6.85 6.59 1b3wA1 ILE 172 H 0.22 0.49 0.27 -0.55 8.25 8.67 1b3wA1 ILE 172 HA 0.29 0.09 0.90 -0.75 4.18 4.71 1b3wA1 ILE 172 HB 0.45 0.04 0.03 -0.04 1.89 2.37 1b3wA1 ILE 172 HG12 0.27 -0.01 -0.21 -0.04 1.49 1.50 1b3wA1 ILE 172 HG13 0.23 -0.05 -0.01 -0.04 1.21 1.34 1b3wA1 ILE 172 HG23 0.19 0.05 0.16 -0.04 0.93 1.29 1b3wA1 ILE 172 HD13 0.42 -0.00 -0.06 -0.04 0.88 1.20 1b3wA1 ASN 173 H 0.16 0.68 0.31 -0.55 8.53 9.13 1b3wA1 ASN 173 HA 0.16 0.28 1.01 -0.75 4.76 5.46 1b3wA1 ASN 173 HB2 0.14 0.03 -0.04 -0.04 2.88 2.97 1b3wA1 ASN 173 HB3 0.04 -0.03 0.11 -0.04 2.79 2.87 1b3wA1 ASN 173 HD21 -0.18 -0.01 -0.18 -0.04 7.03 6.62 1b3wA1 ASN 173 HD22 -0.09 -0.03 -0.14 -0.04 7.74 7.44 1b3wA1 ASP 174 H 0.10 0.54 0.31 -0.55 8.40 8.79 1b3wA1 ASP 174 HA 0.14 -0.05 0.49 -0.75 4.63 4.46 1b3wA1 ASP 174 HB2 0.18 0.09 -0.32 -0.04 2.71 2.61 1b3wA1 ASP 174 HB3 0.09 0.06 -0.05 -0.04 2.70 2.76 1b3wA1 TYR 175 H -0.02 0.21 0.19 -0.55 8.29 8.12 1b3wA1 TYR 175 HA 0.05 -0.02 0.96 -0.75 4.56 4.80 1b3wA1 TYR 175 HB2 0.15 -0.03 0.14 -0.04 3.06 3.28 1b3wA1 TYR 175 HB3 0.14 0.05 0.05 -0.04 2.98 3.18 1b3wA1 TYR 175 HD2 0.13 -0.04 -0.05 -0.04 7.15 7.16 1b3wA1 TYR 175 HE2 0.21 0.03 -0.00 -0.04 6.85 7.04 1b3wA1 ASN 176 H 0.20 0.09 0.15 -0.55 8.53 8.42 1b3wA1 ASN 176 HA 0.03 0.04 0.33 -0.75 4.76 4.40 1b3wA1 ASN 176 HB2 -0.03 0.25 0.04 -0.04 2.88 3.10 1b3wA1 ASN 176 HB3 0.10 -0.02 0.27 -0.04 2.79 3.10 1b3wA1 ASN 176 HD21 0.26 0.04 0.00 -0.04 7.03 7.29 1b3wA1 ASN 176 HD22 0.21 0.01 -0.00 -0.04 7.74 7.92 1b3wA1 LEU 177 H 0.05 0.05 -0.32 -0.55 8.37 7.61 1b3wA1 LEU 177 HA 0.09 0.13 0.51 -0.75 4.35 4.32 1b3wA1 LEU 177 HB2 0.04 -0.02 0.04 -0.04 1.64 1.66 1b3wA1 LEU 177 HB3 0.03 0.09 0.03 -0.04 1.64 1.76 1b3wA1 LEU 177 HG 0.04 -0.11 -0.45 -0.04 1.64 1.08 1b3wA1 LEU 177 HD13 0.06 0.02 -0.07 -0.04 0.93 0.90 1b3wA1 LEU 177 HD23 0.02 0.01 -0.32 -0.04 0.89 0.55 1b3wA1 ASP 178 H -0.04 0.19 -0.70 -0.55 8.40 7.31 1b3wA1 ASP 178 HA -0.00 0.29 0.78 -0.75 4.63 4.94 1b3wA1 ASP 178 HB2 -0.07 0.05 -0.04 -0.04 2.71 2.61 1b3wA1 ASP 178 HB3 -0.03 0.08 0.06 -0.04 2.70 2.77 1b3wA1 SER 179 H 0.02 0.14 -0.25 -0.55 8.46 7.82 1b3wA1 SER 179 HA 0.00 0.20 0.47 -0.75 4.49 4.41 1b3wA1 SER 179 HB2 0.00 0.09 0.04 -0.04 3.95 4.04 1b3wA1 SER 179 HB3 -0.03 0.13 -0.15 -0.04 3.93 3.83 1b3wA1 ALA 180 H 0.01 0.15 -0.05 -0.55 8.40 7.96 1b3wA1 ALA 180 HA 0.02 0.02 0.37 -0.75 4.34 4.00 1b3wA1 ALA 180 HB3 0.00 0.07 -0.05 -0.04 1.41 1.39 1b3wA1 GLY 181 H 0.01 0.14 0.12 -0.55 8.43 8.16 1b3wA1 GLY 181 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 1b3wA1 GLY 181 HA3 0.02 0.18 0.58 -0.51 4.01 4.28 1b3wA1 TYR 182 H 0.14 0.49 -0.27 -0.55 8.29 8.09 1b3wA1 TYR 182 HA -0.02 0.08 0.48 -0.75 4.56 4.35 1b3wA1 TYR 182 HB2 -0.01 0.10 0.11 -0.04 3.06 3.22 1b3wA1 TYR 182 HB3 -0.03 -0.11 0.17 -0.04 2.98 2.98 1b3wA1 TYR 182 HD2 -0.02 0.08 0.11 -0.04 7.15 7.28 1b3wA1 TYR 182 HE2 -0.01 0.03 0.09 -0.04 6.85 6.92 1b3wA1 SER 183 H -0.50 0.18 0.23 -0.55 8.46 7.82 1b3wA1 SER 183 HA -0.21 0.09 0.31 -0.75 4.49 3.93 1b3wA1 SER 183 HB2 -0.26 -0.01 0.03 -0.04 3.95 3.66 1b3wA1 SER 183 HB3 -0.22 0.05 0.16 -0.04 3.93 3.88 1b3wA1 LYS 184 H -0.88 0.10 -0.15 -0.55 8.42 6.94 1b3wA1 LYS 184 HA -0.22 0.03 0.35 -0.75 4.32 3.73 1b3wA1 LYS 184 HB2 -0.07 0.06 0.15 -0.04 1.87 1.97 1b3wA1 LYS 184 HB3 0.16 0.07 -0.07 -0.04 1.79 1.91 1b3wA1 LYS 184 HG2 -0.05 -0.05 -0.14 -0.04 1.46 1.18 1b3wA1 LYS 184 HG3 -0.04 0.07 -0.11 -0.04 1.46 1.34 1b3wA1 LYS 184 HD2 0.05 -0.08 -0.03 -0.04 1.69 1.59 1b3wA1 LYS 184 HD3 -0.03 0.16 -0.04 -0.04 1.68 1.73 1b3wA1 LYS 184 HE2 -0.06 -0.12 -0.06 -0.04 2.99 2.70 1b3wA1 LYS 184 HE3 -0.03 0.11 -0.34 -0.04 2.99 2.68 1b3wA1 VAL 185 H -0.01 0.26 -0.20 -0.55 8.24 7.75 1b3wA1 VAL 185 HA -0.04 0.04 0.42 -0.75 4.13 3.80 1b3wA1 VAL 185 HB 0.02 0.13 0.11 -0.04 2.12 2.34 1b3wA1 VAL 185 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 1b3wA1 VAL 185 HG23 0.12 -0.00 -0.00 -0.04 0.95 1.03 1b3wA1 ASN 186 H -0.11 0.44 -0.20 -0.55 8.53 8.11 1b3wA1 ASN 186 HA -0.10 0.06 0.38 -0.75 4.76 4.35 1b3wA1 ASN 186 HB2 -0.12 0.11 0.06 -0.04 2.88 2.89 1b3wA1 ASN 186 HB3 -0.10 0.01 -0.01 -0.04 2.79 2.64 1b3wA1 ASN 186 HD21 -0.05 0.04 -0.10 -0.04 7.03 6.88 1b3wA1 ASN 186 HD22 -0.08 -0.00 -0.10 -0.04 7.74 7.51 1b3wA1 GLY 187 H -0.21 0.60 -0.09 -0.55 8.43 8.18 1b3wA1 GLY 187 HA2 -0.14 0.01 0.38 -0.51 4.01 3.75 1b3wA1 GLY 187 HA3 -0.30 0.02 0.37 -0.51 4.01 3.59 1b3wA1 MET 188 H -0.38 0.47 -0.33 -0.55 8.47 7.69 1b3wA1 MET 188 HA -0.65 -0.01 0.47 -0.75 4.52 3.58 1b3wA1 MET 188 HB2 -0.24 -0.05 0.06 -0.04 2.15 1.87 1b3wA1 MET 188 HB3 -0.16 0.11 0.17 -0.04 2.03 2.11 1b3wA1 MET 188 HG2 0.01 -0.05 -0.07 -0.04 2.63 2.47 1b3wA1 MET 188 HG3 -0.04 0.07 -0.35 -0.04 2.56 2.20 1b3wA1 MET 188 HE3 0.24 -0.01 -0.13 -0.04 2.10 2.15 1b3wA1 VAL 189 H -0.15 0.56 -0.09 -0.55 8.24 8.00 1b3wA1 VAL 189 HA -0.09 0.03 0.42 -0.75 4.13 3.74 1b3wA1 VAL 189 HB -0.10 0.02 0.16 -0.04 2.12 2.16 1b3wA1 VAL 189 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.65 1b3wA1 VAL 189 HG23 -0.06 0.05 -0.03 -0.04 0.95 0.87 1b3wA1 SER 190 H -0.17 0.68 -0.02 -0.55 8.46 8.41 1b3wA1 SER 190 HA -0.17 0.06 0.33 -0.75 4.49 3.95 1b3wA1 SER 190 HB2 -0.22 -0.04 0.04 -0.04 3.95 3.69 1b3wA1 SER 190 HB3 -0.16 0.02 0.08 -0.04 3.93 3.83 1b3wA1 HIS 191 H -0.23 0.45 -0.21 -0.55 8.41 7.88 1b3wA1 HIS 191 HA -0.70 -0.00 0.49 -0.75 4.63 3.66 1b3wA1 HIS 191 HB2 -0.45 0.21 0.21 -0.04 3.26 3.19 1b3wA1 HIS 191 HB3 -1.92 -0.09 -0.01 -0.04 3.20 1.13 1b3wA1 HIS 191 HD2 -0.11 -0.05 0.04 -0.04 6.97 6.80 1b3wA1 HIS 191 HE1 0.05 0.04 0.08 -0.04 7.75 7.87 1b3wA1 VAL 192 H -0.24 0.59 -0.10 -0.55 8.24 7.94 1b3wA1 VAL 192 HA 0.06 -0.07 0.40 -0.75 4.13 3.76 1b3wA1 VAL 192 HB -0.05 0.14 0.16 -0.04 2.12 2.33 1b3wA1 VAL 192 HG13 0.01 0.03 -0.18 -0.04 0.97 0.78 1b3wA1 VAL 192 HG23 0.14 -0.02 0.03 -0.04 0.95 1.07 1b3wA1 LYS 193 H -0.16 0.46 -0.17 -0.55 8.42 8.00 1b3wA1 LYS 193 HA -0.06 0.20 0.50 -0.75 4.32 4.21 1b3wA1 LYS 193 HB2 -0.13 0.03 0.17 -0.04 1.87 1.90 1b3wA1 LYS 193 HB3 -0.08 -0.07 0.04 -0.04 1.79 1.64 1b3wA1 LYS 193 HG2 -0.06 0.17 0.11 -0.04 1.46 1.63 1b3wA1 LYS 193 HG3 -0.09 0.10 0.17 -0.04 1.46 1.61 1b3wA1 LYS 193 HD2 -0.07 -0.02 -0.11 -0.04 1.69 1.44 1b3wA1 LYS 193 HD3 -0.10 -0.11 -0.06 -0.04 1.68 1.38 1b3wA1 LYS 193 HE2 -0.06 -0.11 -0.02 -0.04 2.99 2.76 1b3wA1 LYS 193 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.85 1b3wA1 LYS 194 H -0.25 0.42 -0.16 -0.55 8.42 7.88 1b3wA1 LYS 194 HA -0.08 0.01 0.38 -0.75 4.32 3.87 1b3wA1 LYS 194 HB2 -0.24 0.01 0.15 -0.04 1.87 1.76 1b3wA1 LYS 194 HB3 -0.50 0.14 0.26 -0.04 1.79 1.65 1b3wA1 LYS 194 HG2 0.04 -0.01 -0.25 -0.04 1.46 1.19 1b3wA1 LYS 194 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 1b3wA1 LYS 194 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1b3wA1 LYS 194 HD3 -0.15 -0.00 0.01 -0.04 1.68 1.50 1b3wA1 LYS 194 HE2 -0.33 0.03 0.05 -0.04 2.99 2.69 1b3wA1 LYS 194 HE3 0.23 -0.01 -0.03 -0.04 2.99 3.13 1b3wA1 TRP 195 H -0.27 0.70 0.01 -0.55 7.97 7.86 1b3wA1 TRP 195 HA -0.00 -0.05 0.34 -0.75 4.62 4.16 1b3wA1 TRP 195 HB2 -0.04 0.11 0.12 -0.04 3.23 3.38 1b3wA1 TRP 195 HB3 -0.06 -0.07 -0.02 -0.04 3.23 3.04 1b3wA1 TRP 195 HD1 0.04 -0.01 -0.06 -0.04 7.22 7.15 1b3wA1 TRP 195 HE1 0.12 -0.06 -0.01 -0.04 10.20 10.22 1b3wA1 TRP 195 HE3 0.01 0.06 -0.12 -0.04 7.59 7.49 1b3wA1 TRP 195 HZ2 0.07 -0.05 0.00 -0.04 7.44 7.42 1b3wA1 TRP 195 HZ3 0.15 -0.03 -0.08 -0.04 7.13 7.12 1b3wA1 TRP 195 HH2 -0.24 -0.05 -0.06 -0.04 7.19 6.79 1b3wA1 LEU 196 H 0.09 0.75 -0.09 -0.55 8.37 8.58 1b3wA1 LEU 196 HA 0.03 0.08 0.46 -0.75 4.35 4.17 1b3wA1 LEU 196 HB2 0.00 0.13 0.21 -0.04 1.64 1.94 1b3wA1 LEU 196 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 1b3wA1 LEU 196 HG 0.02 0.02 0.06 -0.04 1.64 1.70 1b3wA1 LEU 196 HD13 -0.02 0.04 -0.22 -0.04 0.93 0.69 1b3wA1 LEU 196 HD23 -0.03 0.06 0.10 -0.04 0.89 0.98 1b3wA1 ALA 197 H 0.02 0.61 -0.16 -0.55 8.40 8.32 1b3wA1 ALA 197 HA 0.01 0.01 0.42 -0.75 4.34 4.03 1b3wA1 ALA 197 HB3 0.00 0.01 0.14 -0.04 1.41 1.52 1b3wA1 ALA 198 H 0.08 0.33 -0.47 -0.55 8.40 7.79 1b3wA1 ALA 198 HA 0.05 0.07 0.68 -0.75 4.34 4.38 1b3wA1 ALA 198 HB3 0.11 -0.02 0.09 -0.04 1.41 1.55 1b3wA1 GLY 199 H 0.04 0.50 -0.30 -0.55 8.43 8.13 1b3wA1 GLY 199 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 1b3wA1 GLY 199 HA3 0.02 0.06 0.57 -0.51 4.01 4.16 1b3wA1 ILE 200 H 0.05 0.43 -0.03 -0.55 8.25 8.14 1b3wA1 ILE 200 HA 0.00 0.09 0.45 -0.75 4.18 3.97 1b3wA1 ILE 200 HB 0.02 -0.01 -0.08 -0.04 1.89 1.78 1b3wA1 ILE 200 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 1b3wA1 ILE 200 HG13 0.05 0.10 -0.11 -0.04 1.21 1.21 1b3wA1 ILE 200 HG23 -0.18 -0.03 -0.24 -0.04 0.93 0.43 1b3wA1 ILE 200 HD13 -0.11 -0.05 -0.07 -0.04 0.88 0.60 1b3wA1 PRO 201 HA -0.03 0.13 0.40 -0.51 4.44 4.42 1b3wA1 PRO 201 HB2 0.05 -0.00 0.16 -0.04 2.28 2.45 1b3wA1 PRO 201 HB3 0.02 0.08 0.09 -0.04 2.02 2.18 1b3wA1 PRO 201 HG2 0.14 -0.11 -0.15 -0.04 2.03 1.87 1b3wA1 PRO 201 HG3 0.06 0.06 -0.07 -0.04 2.03 2.05 1b3wA1 PRO 201 HD2 0.04 -0.04 0.14 -0.04 3.68 3.77 1b3wA1 PRO 201 HD3 0.02 0.32 0.23 -0.04 3.65 4.18 1b3wA1 ILE 202 H -0.14 0.52 0.20 -0.55 8.25 8.28 1b3wA1 ILE 202 HA -0.39 0.09 0.82 -0.75 4.18 3.95 1b3wA1 ILE 202 HB -0.17 0.08 0.13 -0.04 1.89 1.89 1b3wA1 ILE 202 HG12 -1.89 -0.03 -0.22 -0.04 1.49 -0.69 1b3wA1 ILE 202 HG13 -0.51 0.06 -0.33 -0.04 1.21 0.39 1b3wA1 ILE 202 HG23 -0.18 -0.04 -0.12 -0.04 0.93 0.55 1b3wA1 ILE 202 HD13 -0.10 -0.02 -0.08 -0.04 0.88 0.64 1b3wA1 ASP 203 H -0.02 0.30 0.23 -0.55 8.40 8.36 1b3wA1 ASP 203 HA -0.05 0.09 0.67 -0.75 4.63 4.58 1b3wA1 ASP 203 HB2 0.05 -0.05 0.12 -0.04 2.71 2.78 1b3wA1 ASP 203 HB3 0.01 0.01 0.08 -0.04 2.70 2.76 1b3wA1 GLY 204 H -0.27 0.41 0.14 -0.55 8.43 8.17 1b3wA1 GLY 204 HA2 -0.28 0.38 0.64 -0.51 4.01 4.24 1b3wA1 GLY 204 HA3 -0.97 -0.03 0.12 -0.51 4.01 2.63 1b3wA1 ILE 205 H -0.20 0.44 0.30 -0.55 8.25 8.23 1b3wA1 ILE 205 HA 0.02 0.15 1.00 -0.75 4.18 4.60 1b3wA1 ILE 205 HB -0.00 0.01 0.14 -0.04 1.89 2.00 1b3wA1 ILE 205 HG12 0.05 -0.00 -0.01 -0.04 1.49 1.48 1b3wA1 ILE 205 HG13 -0.04 0.02 -0.21 -0.04 1.21 0.95 1b3wA1 ILE 205 HG23 0.07 -0.02 -0.16 -0.04 0.93 0.78 1b3wA1 ILE 205 HD13 0.00 0.02 -0.05 -0.04 0.88 0.81 1b3wA1 GLY 206 H 0.22 0.81 0.35 -0.55 8.43 9.27 1b3wA1 GLY 206 HA2 0.29 0.25 0.88 -0.51 4.01 4.92 1b3wA1 GLY 206 HA3 0.29 -0.06 0.25 -0.51 4.01 3.98 1b3wA1 SER 207 H 0.11 0.84 0.35 -0.55 8.46 9.22 1b3wA1 SER 207 HA 0.06 0.23 1.03 -0.75 4.49 5.06 1b3wA1 SER 207 HB2 0.06 0.08 -0.05 -0.04 3.95 4.00 1b3wA1 SER 207 HB3 0.05 0.07 0.15 -0.04 3.93 4.16 1b3wA1 GLN 208 H 0.02 0.63 0.20 -0.55 8.47 8.77 1b3wA1 GLN 208 HA -0.20 -0.05 0.32 -0.75 4.36 3.67 1b3wA1 GLN 208 HB2 0.06 -0.22 0.12 -0.04 2.15 2.07 1b3wA1 GLN 208 HB3 -0.37 0.13 -0.07 -0.04 2.02 1.66 1b3wA1 GLN 208 HG2 -0.18 0.07 -0.14 -0.04 2.40 2.10 1b3wA1 GLN 208 HG3 0.04 0.09 -0.37 -0.04 2.39 2.11 1b3wA1 GLN 208 HE21 0.04 0.04 -0.10 -0.04 6.97 6.91 1b3wA1 GLN 208 HE22 -0.03 -0.00 -0.21 -0.04 7.69 7.41 1b3wA1 THR 209 H -0.02 -0.07 -0.09 -0.55 8.28 7.55 1b3wA1 THR 209 HA -0.02 -0.05 0.21 -0.75 4.39 3.78 1b3wA1 THR 209 HB -0.06 0.09 0.22 -0.04 4.32 4.53 1b3wA1 THR 209 HG23 -0.03 -0.00 -0.03 -0.04 1.22 1.11 1b3wA1 HIS 210 H 0.08 -0.05 -0.02 -0.55 8.41 7.87 1b3wA1 HIS 210 HA 0.11 0.27 0.84 -0.75 4.63 5.10 1b3wA1 HIS 210 HB2 0.12 -0.15 0.19 -0.04 3.26 3.38 1b3wA1 HIS 210 HB3 0.18 0.04 0.06 -0.04 3.20 3.43 1b3wA1 HIS 210 HD2 -0.03 -0.16 -0.04 -0.04 6.97 6.70 1b3wA1 HIS 210 HE1 -0.54 -0.02 -0.04 -0.04 7.75 7.11 1b3wA1 LEU 211 H 0.06 0.73 0.24 -0.55 8.37 8.86 1b3wA1 LEU 211 HA 0.03 0.16 1.05 -0.75 4.35 4.85 1b3wA1 LEU 211 HB2 -0.05 -0.01 0.03 -0.04 1.64 1.57 1b3wA1 LEU 211 HB3 -0.03 -0.02 0.08 -0.04 1.64 1.63 1b3wA1 LEU 211 HG -0.03 0.02 -0.29 -0.04 1.64 1.31 1b3wA1 LEU 211 HD13 -0.07 -0.02 -0.21 -0.04 0.93 0.58 1b3wA1 LEU 211 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.71 1b3wA1 GLY 212 H -0.00 0.12 0.17 -0.55 8.43 8.17 1b3wA1 GLY 212 HA2 -0.01 0.11 0.74 -0.51 4.01 4.34 1b3wA1 GLY 212 HA3 -0.01 0.11 0.33 -0.51 4.01 3.93 1b3wA1 ALA 213 H -0.01 0.14 0.15 -0.55 8.40 8.14 1b3wA1 ALA 213 HA -0.02 0.03 0.48 -0.75 4.34 4.08 1b3wA1 ALA 213 HB3 -0.00 0.04 0.09 -0.04 1.41 1.50 1b3wA1 GLY 214 H -0.02 0.05 0.21 -0.55 8.43 8.12 1b3wA1 GLY 214 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 1b3wA1 GLY 214 HA3 -0.01 0.23 0.52 -0.51 4.01 4.23 1b3wA1 ALA 215 H -0.03 0.36 -0.13 -0.55 8.40 8.06 1b3wA1 ALA 215 HA -0.02 0.22 0.69 -0.75 4.34 4.48 1b3wA1 ALA 215 HB3 -0.03 0.03 0.06 -0.04 1.41 1.42 1b3wA1 GLY 216 H -0.04 -0.01 -0.17 -0.55 8.43 7.66 1b3wA1 GLY 216 HA2 -0.05 0.11 0.35 -0.51 4.01 3.90 1b3wA1 GLY 216 HA3 -0.05 0.07 0.37 -0.51 4.01 3.89 1b3wA1 SER 217 H -0.02 0.12 -0.15 -0.55 8.46 7.86 1b3wA1 SER 217 HA -0.01 0.10 0.30 -0.75 4.49 4.12 1b3wA1 SER 217 HB2 -0.01 0.07 0.05 -0.04 3.95 4.02 1b3wA1 SER 217 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1b3wA1 ALA 218 H -0.02 0.21 -0.46 -0.55 8.40 7.58 1b3wA1 ALA 218 HA -0.01 0.08 0.60 -0.75 4.34 4.26 1b3wA1 ALA 218 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1b3wA1 VAL 219 H -0.01 0.51 -0.21 -0.55 8.24 7.98 1b3wA1 VAL 219 HA -0.01 0.06 0.33 -0.75 4.13 3.76 1b3wA1 VAL 219 HB -0.01 0.15 0.13 -0.04 2.12 2.34 1b3wA1 VAL 219 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.84 1b3wA1 VAL 219 HG23 -0.02 -0.00 0.06 -0.04 0.95 0.95 1b3wA1 ALA 220 H -0.00 0.24 -0.18 -0.55 8.40 7.91 1b3wA1 ALA 220 HA 0.01 0.12 0.36 -0.75 4.34 4.08 1b3wA1 ALA 220 HB3 0.00 0.04 0.08 -0.04 1.41 1.50 1b3wA1 GLY 221 H 0.00 0.21 -0.19 -0.55 8.43 7.90 1b3wA1 GLY 221 HA2 0.00 0.11 0.32 -0.51 4.01 3.93 1b3wA1 GLY 221 HA3 0.00 0.04 0.28 -0.51 4.01 3.82 1b3wA1 ALA 222 H 0.00 0.40 -0.30 -0.55 8.40 7.95 1b3wA1 ALA 222 HA 0.01 -0.08 0.31 -0.75 4.34 3.82 1b3wA1 ALA 222 HB3 0.01 0.08 -0.22 -0.04 1.41 1.24 1b3wA1 LEU 223 H 0.01 0.57 -0.14 -0.55 8.37 8.27 1b3wA1 LEU 223 HA 0.02 -0.03 0.32 -0.75 4.35 3.90 1b3wA1 LEU 223 HB2 0.01 0.25 0.14 -0.04 1.64 2.00 1b3wA1 LEU 223 HB3 0.02 0.00 -0.04 -0.04 1.64 1.58 1b3wA1 LEU 223 HG 0.02 0.12 -0.05 -0.04 1.64 1.68 1b3wA1 LEU 223 HD13 0.04 0.02 -0.28 -0.04 0.93 0.66 1b3wA1 LEU 223 HD23 0.03 -0.04 -0.11 -0.04 0.89 0.73 1b3wA1 ASN 224 H 0.00 0.45 -0.14 -0.55 8.53 8.31 1b3wA1 ASN 224 HA -0.00 0.05 0.33 -0.75 4.76 4.39 1b3wA1 ASN 224 HB2 -0.00 0.02 0.14 -0.04 2.88 3.00 1b3wA1 ASN 224 HB3 -0.00 -0.02 -0.04 -0.04 2.79 2.68 1b3wA1 ASN 224 HD21 -0.00 0.03 -0.06 -0.04 7.03 6.96 1b3wA1 ASN 224 HD22 -0.00 -0.09 -0.05 -0.04 7.74 7.56 1b3wA1 ALA 225 H -0.00 0.50 -0.23 -0.55 8.40 8.13 1b3wA1 ALA 225 HA -0.01 0.05 0.49 -0.75 4.34 4.11 1b3wA1 ALA 225 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1b3wA1 LEU 226 H -0.00 0.66 -0.08 -0.55 8.37 8.40 1b3wA1 LEU 226 HA -0.02 -0.03 0.34 -0.75 4.35 3.89 1b3wA1 LEU 226 HB2 0.01 0.17 0.09 -0.04 1.64 1.87 1b3wA1 LEU 226 HB3 0.01 -0.05 -0.01 -0.04 1.64 1.54 1b3wA1 LEU 226 HG 0.01 0.23 -0.03 -0.04 1.64 1.80 1b3wA1 LEU 226 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 1b3wA1 LEU 226 HD23 -0.00 -0.04 -0.04 -0.04 0.89 0.77 1b3wA1 ALA 227 H -0.00 0.45 -0.38 -0.55 8.40 7.93 1b3wA1 ALA 227 HA -0.01 0.02 0.33 -0.75 4.34 3.93 1b3wA1 ALA 227 HB3 -0.00 0.06 0.08 -0.04 1.41 1.51 1b3wA1 SER 228 H -0.02 0.45 -0.51 -0.55 8.46 7.83 1b3wA1 SER 228 HA -0.02 0.08 0.49 -0.75 4.49 4.29 1b3wA1 SER 228 HB2 -0.03 0.15 0.11 -0.04 3.95 4.14 1b3wA1 SER 228 HB3 -0.03 -0.07 0.07 -0.04 3.93 3.86 1b3wA1 ALA 229 H -0.03 0.52 -0.27 -0.55 8.40 8.07 1b3wA1 ALA 229 HA -0.06 0.03 0.43 -0.75 4.34 4.00 1b3wA1 ALA 229 HB3 -0.04 -0.04 0.08 -0.04 1.41 1.37 1b3wA1 GLY 230 H -0.03 0.24 -0.38 -0.55 8.43 7.72 1b3wA1 GLY 230 HA2 -0.02 0.06 0.21 -0.51 4.01 3.75 1b3wA1 GLY 230 HA3 -0.02 0.11 0.55 -0.51 4.01 4.14 1b3wA1 THR 231 H -0.03 -0.04 -0.14 -0.55 8.28 7.52 1b3wA1 THR 231 HA -0.04 0.18 0.58 -0.75 4.39 4.36 1b3wA1 THR 231 HB -0.09 0.09 -0.24 -0.04 4.32 4.04 1b3wA1 THR 231 HG23 -0.06 0.00 -0.21 -0.04 1.22 0.91 1b3wA1 LYS 232 H -0.04 0.18 0.23 -0.55 8.42 8.24 1b3wA1 LYS 232 HA -0.00 0.02 0.46 -0.75 4.32 4.04 1b3wA1 LYS 232 HB2 0.00 -0.04 0.20 -0.04 1.87 1.98 1b3wA1 LYS 232 HB3 -0.01 0.17 0.33 -0.04 1.79 2.24 1b3wA1 LYS 232 HG2 0.04 -0.04 -0.00 -0.04 1.46 1.41 1b3wA1 LYS 232 HG3 0.03 0.03 -0.23 -0.04 1.46 1.25 1b3wA1 LYS 232 HD2 0.02 -0.01 0.07 -0.04 1.69 1.73 1b3wA1 LYS 232 HD3 0.02 -0.02 0.05 -0.04 1.68 1.69 1b3wA1 LYS 232 HE2 0.05 0.00 -0.01 -0.04 2.99 3.00 1b3wA1 LYS 232 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 1b3wA1 GLU 233 H -0.05 0.38 0.11 -0.55 8.60 8.50 1b3wA1 GLU 233 HA 0.02 0.18 0.81 -0.75 4.29 4.54 1b3wA1 GLU 233 HB2 0.12 0.07 0.24 -0.04 2.09 2.48 1b3wA1 GLU 233 HB3 0.08 0.08 -0.11 -0.04 1.99 2.00 1b3wA1 GLU 233 HG2 0.02 0.13 -0.05 -0.04 2.34 2.40 1b3wA1 GLU 233 HG3 0.08 -0.15 -0.24 -0.04 2.34 1.98 1b3wA1 ILE 234 H 0.07 0.86 0.34 -0.55 8.25 8.97 1b3wA1 ILE 234 HA 0.03 0.02 0.72 -0.75 4.18 4.19 1b3wA1 ILE 234 HB 0.06 -0.04 0.12 -0.04 1.89 1.98 1b3wA1 ILE 234 HG12 0.04 -0.02 -0.42 -0.04 1.49 1.05 1b3wA1 ILE 234 HG13 0.06 -0.03 -0.43 -0.04 1.21 0.77 1b3wA1 ILE 234 HG23 -0.00 -0.01 -0.30 -0.04 0.93 0.58 1b3wA1 ILE 234 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.73 1b3wA1 ALA 235 H 0.19 0.42 0.33 -0.55 8.40 8.79 1b3wA1 ALA 235 HA 0.13 0.09 0.51 -0.75 4.34 4.32 1b3wA1 ALA 235 HB3 0.26 0.06 -0.10 -0.04 1.41 1.58 1b3wA1 ILE 236 H 0.10 0.56 0.28 -0.55 8.25 8.64 1b3wA1 ILE 236 HA 0.05 0.22 0.83 -0.75 4.18 4.52 1b3wA1 ILE 236 HB 0.06 0.02 0.27 -0.04 1.89 2.19 1b3wA1 ILE 236 HG12 0.03 -0.02 -0.02 -0.04 1.49 1.44 1b3wA1 ILE 236 HG13 0.06 0.01 -0.03 -0.04 1.21 1.21 1b3wA1 ILE 236 HG23 0.02 -0.02 -0.06 -0.04 0.93 0.82 1b3wA1 ILE 236 HD13 0.03 -0.00 -0.04 -0.04 0.88 0.83 1b3wA1 THR 237 H 0.01 0.36 -0.02 -0.55 8.28 8.08 1b3wA1 THR 237 HA 0.06 0.22 0.77 -0.75 4.39 4.68 1b3wA1 THR 237 HB -0.08 0.03 -0.19 -0.04 4.32 4.03 1b3wA1 THR 237 HG23 0.06 0.03 -0.28 -0.04 1.22 0.98 1b3wA1 GLU 238 H -0.16 0.36 0.13 -0.55 8.60 8.39 1b3wA1 GLU 238 HA 0.15 0.20 0.69 -0.75 4.29 4.58 1b3wA1 GLU 238 HB2 -0.77 -0.17 0.05 -0.04 2.09 1.16 1b3wA1 GLU 238 HB3 -1.09 -0.02 0.06 -0.04 1.99 0.89 1b3wA1 GLU 238 HG2 -1.41 0.15 -0.23 -0.04 2.34 0.81 1b3wA1 GLU 238 HG3 -0.48 -0.14 -0.68 -0.04 2.34 1.00 1b3wA1 LEU 239 H 0.07 0.60 0.08 -0.55 8.37 8.57 1b3wA1 LEU 239 HA -0.05 0.37 0.56 -0.75 4.35 4.48 1b3wA1 LEU 239 HB2 0.04 -0.01 0.06 -0.04 1.64 1.69 1b3wA1 LEU 239 HB3 0.14 -0.00 0.03 -0.04 1.64 1.76 1b3wA1 LEU 239 HG 0.13 -0.04 -0.40 -0.04 1.64 1.28 1b3wA1 LEU 239 HD13 -0.08 0.01 0.02 -0.04 0.93 0.84 1b3wA1 LEU 239 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.84 1b3wA1 ASP 240 H 0.07 0.50 0.41 -0.55 8.40 8.83 1b3wA1 ASP 240 HA 0.27 0.15 0.49 -0.75 4.63 4.78 1b3wA1 ASP 240 HB2 0.30 -0.04 -0.01 -0.04 2.71 2.91 1b3wA1 ASP 240 HB3 0.40 0.14 0.02 -0.04 2.70 3.22 1b3wA1 ILE 241 H 0.10 0.49 0.17 -0.55 8.25 8.47 1b3wA1 ILE 241 HA -0.01 0.30 0.90 -0.75 4.18 4.60 1b3wA1 ILE 241 HB -0.23 -0.08 0.03 -0.04 1.89 1.57 1b3wA1 ILE 241 HG12 -0.24 0.04 -0.22 -0.04 1.49 1.03 1b3wA1 ILE 241 HG13 -0.48 -0.04 -0.39 -0.04 1.21 0.26 1b3wA1 ILE 241 HG23 -0.10 0.01 -0.19 -0.04 0.93 0.61 1b3wA1 ILE 241 HD13 -0.89 -0.01 -0.25 -0.04 0.88 -0.32 1b3wA1 ALA 242 H 0.01 0.53 0.14 -0.55 8.40 8.54 1b3wA1 ALA 242 HA 0.03 0.11 0.33 -0.75 4.34 4.05 1b3wA1 ALA 242 HB3 -0.01 -0.04 0.16 -0.04 1.41 1.49 1b3wA1 GLY 243 H 0.04 0.68 0.16 -0.55 8.43 8.76 1b3wA1 GLY 243 HA2 0.03 0.06 0.42 -0.51 4.01 4.02 1b3wA1 GLY 243 HA3 0.03 -0.02 0.61 -0.51 4.01 4.12 1b3wA1 ALA 244 H 0.09 0.56 -0.59 -0.55 8.40 7.92 1b3wA1 ALA 244 HA 0.32 -0.04 0.23 -0.75 4.34 4.09 1b3wA1 ALA 244 HB3 0.20 -0.01 -0.08 -0.04 1.41 1.48 1b3wA1 SER 245 H 0.08 0.02 -0.29 -0.55 8.46 7.72 1b3wA1 SER 245 HA 0.07 0.17 0.49 -0.75 4.49 4.46 1b3wA1 SER 245 HB2 0.04 -0.03 0.10 -0.04 3.95 4.01 1b3wA1 SER 245 HB3 0.03 0.16 0.07 -0.04 3.93 4.16 1b3wA1 SER 246 H 0.05 0.21 0.17 -0.55 8.46 8.34 1b3wA1 SER 246 HA 0.09 0.11 0.36 -0.75 4.49 4.29 1b3wA1 SER 246 HB2 0.02 0.02 0.06 -0.04 3.95 4.02 1b3wA1 SER 246 HB3 0.02 0.10 0.02 -0.04 3.93 4.03 1b3wA1 THR 247 H 0.04 0.07 -0.16 -0.55 8.28 7.67 1b3wA1 THR 247 HA 0.02 0.18 0.34 -0.75 4.39 4.17 1b3wA1 THR 247 HB 0.01 -0.09 0.05 -0.04 4.32 4.26 1b3wA1 THR 247 HG23 0.00 0.02 -0.08 -0.04 1.22 1.13 1b3wA1 ASP 248 H 0.02 0.08 -0.24 -0.55 8.40 7.71 1b3wA1 ASP 248 HA -0.03 -0.03 0.41 -0.75 4.63 4.22 1b3wA1 ASP 248 HB2 -0.05 0.12 0.07 -0.04 2.71 2.81 1b3wA1 ASP 248 HB3 -0.15 0.07 -0.06 -0.04 2.70 2.51 1b3wA1 TYR 249 H 0.12 0.44 -0.23 -0.55 8.29 8.08 1b3wA1 TYR 249 HA -0.00 0.04 0.42 -0.75 4.56 4.26 1b3wA1 TYR 249 HB2 -0.01 0.08 0.03 -0.04 3.06 3.12 1b3wA1 TYR 249 HB3 -0.03 0.09 -0.10 -0.04 2.98 2.90 1b3wA1 TYR 249 HD2 0.01 0.06 -0.17 -0.04 7.15 7.00 1b3wA1 TYR 249 HE2 0.06 0.05 -0.14 -0.04 6.85 6.78 1b3wA1 VAL 250 H 0.08 0.65 -0.09 -0.55 8.24 8.34 1b3wA1 VAL 250 HA 0.03 0.09 0.35 -0.75 4.13 3.84 1b3wA1 VAL 250 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1b3wA1 VAL 250 HG13 0.00 0.01 -0.10 -0.04 0.97 0.85 1b3wA1 VAL 250 HG23 0.01 0.05 -0.13 -0.04 0.95 0.84 1b3wA1 ASN 251 H 0.01 0.41 -0.30 -0.55 8.53 8.11 1b3wA1 ASN 251 HA 0.01 0.08 0.35 -0.75 4.76 4.44 1b3wA1 ASN 251 HB2 -0.01 0.04 0.08 -0.04 2.88 2.95 1b3wA1 ASN 251 HB3 -0.01 -0.01 -0.36 -0.04 2.79 2.37 1b3wA1 ASN 251 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 1b3wA1 ASN 251 HD22 -0.01 -0.26 -0.09 -0.04 7.74 7.35 1b3wA1 VAL 252 H -0.02 0.46 -0.15 -0.55 8.24 7.99 1b3wA1 VAL 252 HA -0.01 0.00 0.40 -0.75 4.13 3.77 1b3wA1 VAL 252 HB -0.04 0.09 0.11 -0.04 2.12 2.25 1b3wA1 VAL 252 HG13 -0.01 -0.01 -0.10 -0.04 0.97 0.81 1b3wA1 VAL 252 HG23 -0.09 0.03 0.07 -0.04 0.95 0.93 1b3wA1 VAL 253 H 0.03 0.57 -0.20 -0.55 8.24 8.09 1b3wA1 VAL 253 HA -0.00 0.01 0.37 -0.75 4.13 3.76 1b3wA1 VAL 253 HB 0.01 0.07 0.14 -0.04 2.12 2.30 1b3wA1 VAL 253 HG13 -0.00 0.01 -0.12 -0.04 0.97 0.82 1b3wA1 VAL 253 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.90 1b3wA1 ASN 254 H 0.02 0.58 -0.19 -0.55 8.53 8.40 1b3wA1 ASN 254 HA 0.02 0.07 0.42 -0.75 4.76 4.52 1b3wA1 ASN 254 HB2 0.01 0.05 0.16 -0.04 2.88 3.06 1b3wA1 ASN 254 HB3 0.01 -0.05 -0.01 -0.04 2.79 2.69 1b3wA1 ASN 254 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 1b3wA1 ASN 254 HD22 0.00 -0.10 -0.07 -0.04 7.74 7.54 1b3wA1 ALA 255 H 0.02 0.52 -0.19 -0.55 8.40 8.20 1b3wA1 ALA 255 HA 0.01 -0.05 0.35 -0.75 4.34 3.90 1b3wA1 ALA 255 HB3 0.01 0.02 -0.02 -0.04 1.41 1.38 1b3wA1 CYS 256 H 0.07 0.36 -0.36 -0.55 8.50 8.02 1b3wA1 CYS 256 HA 0.06 -0.01 0.42 -0.75 4.58 4.29 1b3wA1 CYS 256 HB2 0.11 -0.13 0.02 -0.04 2.97 2.93 1b3wA1 CYS 256 HB3 0.26 0.13 0.09 -0.04 2.97 3.40 1b3wA1 LEU 257 H 0.11 0.51 0.02 -0.55 8.37 8.46 1b3wA1 LEU 257 HA -0.15 0.08 0.31 -0.75 4.35 3.84 1b3wA1 LEU 257 HB2 0.06 0.04 0.11 -0.04 1.64 1.81 1b3wA1 LEU 257 HB3 -0.01 -0.06 0.17 -0.04 1.64 1.70 1b3wA1 LEU 257 HG -0.11 0.00 -0.10 -0.04 1.64 1.39 1b3wA1 LEU 257 HD13 -0.47 0.01 0.05 -0.04 0.93 0.48 1b3wA1 LEU 257 HD23 -0.17 -0.03 -0.03 -0.04 0.89 0.63 1b3wA1 ASN 258 H 0.00 0.54 -0.30 -0.55 8.53 8.22 1b3wA1 ASN 258 HA -0.02 0.15 0.59 -0.75 4.76 4.73 1b3wA1 ASN 258 HB2 -0.00 0.04 0.04 -0.04 2.88 2.92 1b3wA1 ASN 258 HB3 -0.00 -0.10 0.17 -0.04 2.79 2.82 1b3wA1 ASN 258 HD21 -0.00 -0.07 -0.01 -0.04 7.03 6.91 1b3wA1 ASN 258 HD22 0.00 -0.04 -0.05 -0.04 7.74 7.61 1b3wA1 GLN 259 H -0.01 0.68 -0.48 -0.55 8.47 8.12 1b3wA1 GLN 259 HA -0.00 0.05 0.89 -0.75 4.36 4.54 1b3wA1 GLN 259 HB2 0.01 0.02 -0.03 -0.04 2.15 2.10 1b3wA1 GLN 259 HB3 0.01 0.13 0.18 -0.04 2.02 2.30 1b3wA1 GLN 259 HG2 0.01 -0.05 -0.13 -0.04 2.40 2.19 1b3wA1 GLN 259 HG3 0.01 -0.21 -0.14 -0.04 2.39 2.01 1b3wA1 GLN 259 HE21 -0.00 0.02 0.02 -0.04 6.97 6.97 1b3wA1 GLN 259 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 1b3wA1 ALA 260 H -0.01 0.12 0.08 -0.55 8.40 8.05 1b3wA1 ALA 260 HA -0.02 0.19 0.37 -0.75 4.34 4.13 1b3wA1 ALA 260 HB3 -0.01 -0.00 0.08 -0.04 1.41 1.44 1b3wA1 LYS 261 H 0.00 -0.03 -0.27 -0.55 8.42 7.58 1b3wA1 LYS 261 HA 0.02 0.27 0.70 -0.75 4.32 4.55 1b3wA1 LYS 261 HB2 0.01 -0.08 -0.04 -0.04 1.87 1.71 1b3wA1 LYS 261 HB3 0.02 -0.13 0.00 -0.04 1.79 1.64 1b3wA1 LYS 261 HG2 0.01 0.20 -0.01 -0.04 1.46 1.62 1b3wA1 LYS 261 HG3 0.00 -0.12 -0.02 -0.04 1.46 1.28 1b3wA1 LYS 261 HD2 -0.00 -0.16 -0.03 -0.04 1.69 1.46 1b3wA1 LYS 261 HD3 -0.01 0.12 -0.21 -0.04 1.68 1.54 1b3wA1 LYS 261 HE2 -0.00 0.06 -0.02 -0.04 2.99 2.98 1b3wA1 LYS 261 HE3 -0.01 -0.12 0.00 -0.04 2.99 2.83 1b3wA1 CYS 262 H 0.01 0.36 -0.27 -0.55 8.50 8.06 1b3wA1 CYS 262 HA 0.06 0.11 0.53 -0.75 4.58 4.53 1b3wA1 CYS 262 HB2 0.04 -0.12 0.08 -0.04 2.97 2.92 1b3wA1 CYS 262 HB3 0.02 0.38 0.23 -0.04 2.97 3.57 1b3wA1 VAL 263 H 0.08 0.42 0.43 -0.55 8.24 8.63 1b3wA1 VAL 263 HA -0.05 0.24 0.65 -0.75 4.13 4.21 1b3wA1 VAL 263 HB -0.01 -0.07 0.09 -0.04 2.12 2.09 1b3wA1 VAL 263 HG13 0.11 0.06 0.04 -0.04 0.97 1.14 1b3wA1 VAL 263 HG23 0.20 0.03 0.01 -0.04 0.95 1.15 1b3wA1 GLY 264 H -0.02 0.13 0.10 -0.55 8.43 8.09 1b3wA1 GLY 264 HA2 0.04 0.18 0.43 -0.51 4.01 4.15 1b3wA1 GLY 264 HA3 -1.01 0.05 0.37 -0.51 4.01 2.91 1b3wA1 ILE 265 H -0.03 0.49 0.29 -0.55 8.25 8.46 1b3wA1 ILE 265 HA 0.09 0.24 0.97 -0.75 4.18 4.72 1b3wA1 ILE 265 HB -0.21 0.00 0.11 -0.04 1.89 1.75 1b3wA1 ILE 265 HG12 0.03 -0.03 -0.04 -0.04 1.49 1.41 1b3wA1 ILE 265 HG13 0.02 0.02 -0.33 -0.04 1.21 0.88 1b3wA1 ILE 265 HG23 0.04 -0.03 -0.22 -0.04 0.93 0.68 1b3wA1 ILE 265 HD13 -0.20 0.01 -0.07 -0.04 0.88 0.58 1b3wA1 THR 266 H 0.13 0.44 0.04 -0.55 8.28 8.35 1b3wA1 THR 266 HA 0.16 0.07 0.68 -0.75 4.39 4.54 1b3wA1 THR 266 HB 0.13 0.12 0.03 -0.04 4.32 4.56 1b3wA1 THR 266 HG23 0.08 -0.03 -0.38 -0.04 1.22 0.85 1b3wA1 VAL 267 H 0.12 0.82 0.21 -0.55 8.24 8.84 1b3wA1 VAL 267 HA 0.20 0.08 0.71 -0.75 4.13 4.37 1b3wA1 VAL 267 HB 0.06 0.05 0.23 -0.04 2.12 2.42 1b3wA1 VAL 267 HG13 0.23 -0.03 -0.06 -0.04 0.97 1.08 1b3wA1 VAL 267 HG23 0.27 0.01 -0.01 -0.04 0.95 1.18 1b3wA1 TRP 268 H 0.36 0.58 -0.03 -0.55 7.97 8.33 1b3wA1 TRP 268 HA -0.05 0.05 0.35 -0.75 4.62 4.22 1b3wA1 TRP 268 HB2 0.04 0.02 -0.27 -0.04 3.23 2.98 1b3wA1 TRP 268 HB3 0.20 -0.06 0.01 -0.04 3.23 3.34 1b3wA1 TRP 268 HD1 -0.43 -0.12 -0.02 -0.04 7.22 6.62 1b3wA1 TRP 268 HE1 -0.72 -0.02 -0.03 -0.04 10.20 9.39 1b3wA1 TRP 268 HE3 -0.15 0.11 -0.13 -0.04 7.59 7.38 1b3wA1 TRP 268 HZ2 -0.20 0.09 -0.01 -0.04 7.44 7.28 1b3wA1 TRP 268 HZ3 -0.34 0.07 -0.16 -0.04 7.13 6.66 1b3wA1 TRP 268 HH2 -0.53 0.08 -0.15 -0.04 7.19 6.55 1b3wA1 GLY 269 H -0.18 0.50 0.14 -0.55 8.43 8.34 1b3wA1 GLY 269 HA2 -0.23 -0.03 0.25 -0.51 4.01 3.50 1b3wA1 GLY 269 HA3 -0.04 0.15 0.67 -0.51 4.01 4.28 1b3wA1 VAL 270 H -0.11 0.06 0.05 -0.55 8.24 7.70 1b3wA1 VAL 270 HA -0.11 0.25 0.89 -0.75 4.13 4.40 1b3wA1 VAL 270 HB -0.11 -0.10 0.15 -0.04 2.12 2.01 1b3wA1 VAL 270 HG13 -0.27 0.02 -0.15 -0.04 0.97 0.54 1b3wA1 VAL 270 HG23 -0.31 0.04 -0.05 -0.04 0.95 0.59 1b3wA1 ALA 271 H -0.08 0.08 0.09 -0.55 8.40 7.95 1b3wA1 ALA 271 HA -0.00 0.29 0.89 -0.75 4.34 4.77 1b3wA1 ALA 271 HB3 -0.59 0.06 -0.11 -0.04 1.41 0.72 1b3wA1 ASP 272 H -0.05 0.63 0.16 -0.55 8.40 8.59 1b3wA1 ASP 272 HA 0.03 -0.03 0.26 -0.75 4.63 4.13 1b3wA1 ASP 272 HB2 -0.03 -0.08 0.11 -0.04 2.71 2.67 1b3wA1 ASP 272 HB3 0.00 0.06 0.05 -0.04 2.70 2.77 1b3wA1 PRO 273 HA 0.03 0.06 0.41 -0.51 4.44 4.43 1b3wA1 PRO 273 HB2 0.08 0.07 -0.02 -0.04 2.28 2.36 1b3wA1 PRO 273 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1b3wA1 PRO 273 HG2 -0.11 0.01 -0.10 -0.04 2.03 1.78 1b3wA1 PRO 273 HG3 -0.09 0.17 0.03 -0.04 2.03 2.10 1b3wA1 PRO 273 HD2 -0.23 0.03 -0.44 -0.04 3.68 3.00 1b3wA1 PRO 273 HD3 -0.09 0.02 -0.02 -0.04 3.65 3.52 1b3wA1 ASP 274 H -0.01 0.35 -0.42 -0.55 8.40 7.78 1b3wA1 ASP 274 HA 0.10 0.18 0.72 -0.75 4.63 4.87 1b3wA1 ASP 274 HB2 0.01 -0.01 0.08 -0.04 2.71 2.74 1b3wA1 ASP 274 HB3 0.03 -0.06 0.14 -0.04 2.70 2.77 1b3wA1 SER 275 H 0.07 0.61 -0.19 -0.55 8.46 8.40 1b3wA1 SER 275 HA 0.20 0.14 0.52 -0.75 4.49 4.59 1b3wA1 SER 275 HB2 0.13 0.02 -0.10 -0.04 3.95 3.96 1b3wA1 SER 275 HB3 0.09 0.15 0.02 -0.04 3.93 4.15 1b3wA1 TRP 276 H 0.73 0.26 0.12 -0.55 7.97 8.53 1b3wA1 TRP 276 HA 0.08 0.13 0.30 -0.75 4.62 4.38 1b3wA1 TRP 276 HB2 0.12 0.01 0.13 -0.04 3.23 3.45 1b3wA1 TRP 276 HB3 0.19 0.05 0.09 -0.04 3.23 3.52 1b3wA1 TRP 276 HD1 0.31 -0.03 0.02 -0.04 7.22 7.48 1b3wA1 TRP 276 HE1 0.14 0.04 -0.08 -0.04 10.20 10.25 1b3wA1 TRP 276 HE3 0.07 0.01 0.00 -0.04 7.59 7.63 1b3wA1 TRP 276 HZ2 -1.24 -0.02 -0.05 -0.04 7.44 6.10 1b3wA1 TRP 276 HZ3 -0.04 -0.01 -0.02 -0.04 7.13 7.01 1b3wA1 TRP 276 HH2 -0.35 -0.04 -0.03 -0.04 7.19 6.73 1b3wA1 ARG 277 H 0.05 0.02 -0.83 -0.55 8.46 7.15 1b3wA1 ARG 277 HA -0.31 0.19 0.64 -0.75 4.34 4.12 1b3wA1 ARG 277 HB2 -0.15 0.00 -0.05 -0.04 1.90 1.66 1b3wA1 ARG 277 HB3 -0.23 -0.05 0.10 -0.04 1.80 1.58 1b3wA1 ARG 277 HG2 -0.92 0.07 -0.06 -0.04 1.67 0.71 1b3wA1 ARG 277 HG3 -2.07 -0.03 -0.40 -0.04 1.67 -0.87 1b3wA1 ARG 277 HD2 -0.55 0.02 -0.09 -0.04 3.22 2.55 1b3wA1 ARG 277 HD3 -0.04 0.01 -0.11 -0.04 3.22 3.04 1b3wA1 SER 278 H 0.01 0.53 -0.18 -0.55 8.46 8.28 1b3wA1 SER 278 HA 0.03 0.02 0.39 -0.75 4.49 4.17 1b3wA1 SER 278 HB2 0.02 -0.07 -0.00 -0.04 3.95 3.86 1b3wA1 SER 278 HB3 0.05 0.25 0.15 -0.04 3.93 4.34 1b3wA1 SER 279 H -0.04 0.12 -0.35 -0.55 8.46 7.64 1b3wA1 SER 279 HA -0.01 0.10 0.32 -0.75 4.49 4.14 1b3wA1 SER 279 HB2 -0.02 0.04 0.07 -0.04 3.95 3.99 1b3wA1 SER 279 HB3 -0.03 0.01 0.05 -0.04 3.93 3.92 1b3wA1 SER 280 H -0.03 0.48 -0.45 -0.55 8.46 7.92 1b3wA1 SER 280 HA -0.01 0.22 0.91 -0.75 4.49 4.86 1b3wA1 SER 280 HB2 -0.01 -0.19 0.13 -0.04 3.95 3.84 1b3wA1 SER 280 HB3 -0.04 0.01 0.02 -0.04 3.93 3.88 1b3wA1 SER 281 H 0.01 0.49 -0.14 -0.55 8.46 8.28 1b3wA1 SER 281 HA 0.03 -0.02 0.34 -0.75 4.49 4.09 1b3wA1 SER 281 HB2 0.03 0.08 0.11 -0.04 3.95 4.12 1b3wA1 SER 281 HB3 0.03 -0.05 0.14 -0.04 3.93 4.00 1b3wA1 PRO 282 HA 0.14 0.35 0.54 -0.51 4.44 4.95 1b3wA1 PRO 282 HB2 0.17 -0.12 -0.16 -0.04 2.28 2.13 1b3wA1 PRO 282 HB3 0.08 -0.03 -0.38 -0.04 2.02 1.64 1b3wA1 PRO 282 HG2 0.18 0.05 -0.28 -0.04 2.03 1.94 1b3wA1 PRO 282 HG3 0.07 0.02 -0.18 -0.04 2.03 1.90 1b3wA1 PRO 282 HD2 0.08 0.05 -0.04 -0.04 3.68 3.73 1b3wA1 PRO 282 HD3 0.04 0.17 -0.08 -0.04 3.65 3.73 1b3wA1 LEU 283 H 0.11 0.05 -0.41 -0.55 8.37 7.58 1b3wA1 LEU 283 HA 0.22 0.26 0.87 -0.75 4.35 4.96 1b3wA1 LEU 283 HB2 0.09 -0.06 -0.24 -0.04 1.64 1.39 1b3wA1 LEU 283 HB3 0.13 0.11 -0.21 -0.04 1.64 1.63 1b3wA1 LEU 283 HG 0.16 -0.14 -0.41 -0.04 1.64 1.21 1b3wA1 LEU 283 HD13 0.08 0.00 -0.60 -0.04 0.93 0.38 1b3wA1 LEU 283 HD23 0.24 0.13 -0.36 -0.04 0.89 0.85 1b3wA1 LEU 284 H 0.13 0.27 0.07 -0.55 8.37 8.29 1b3wA1 LEU 284 HA -0.14 0.04 0.56 -0.75 4.35 4.06 1b3wA1 LEU 284 HB2 0.31 0.14 0.06 -0.04 1.64 2.11 1b3wA1 LEU 284 HB3 0.03 -0.07 0.09 -0.04 1.64 1.65 1b3wA1 LEU 284 HG -0.18 0.00 -0.03 -0.04 1.64 1.40 1b3wA1 LEU 284 HD13 0.09 0.03 -0.03 -0.04 0.93 0.98 1b3wA1 LEU 284 HD23 -0.87 -0.01 -0.20 -0.04 0.89 -0.24 1b3wA1 PHE 285 H 0.21 0.27 0.01 -0.55 8.34 8.27 1b3wA1 PHE 285 HA -0.06 0.29 0.85 -0.75 4.62 4.95 1b3wA1 PHE 285 HB2 -0.07 0.07 -0.17 -0.04 3.15 2.94 1b3wA1 PHE 285 HB3 -0.11 -0.07 -0.25 -0.04 3.06 2.58 1b3wA1 PHE 285 HD2 0.02 -0.01 -0.49 -0.04 7.28 6.76 1b3wA1 PHE 285 HE2 -0.01 0.06 -0.06 -0.04 7.38 7.33 1b3wA1 PHE 285 HZ -0.46 0.13 -0.03 -0.04 7.32 6.93 1b3wA1 ASP 286 H 0.03 0.62 0.14 -0.55 8.40 8.63 1b3wA1 ASP 286 HA -0.03 0.15 0.76 -0.75 4.63 4.76 1b3wA1 ASP 286 HB2 -0.01 -0.13 0.22 -0.04 2.71 2.74 1b3wA1 ASP 286 HB3 -0.01 0.11 0.05 -0.04 2.70 2.81 1b3wA1 GLY 287 H -0.03 0.22 0.18 -0.55 8.43 8.26 1b3wA1 GLY 287 HA2 -0.10 0.07 0.38 -0.51 4.01 3.85 1b3wA1 GLY 287 HA3 -0.01 0.11 0.36 -0.51 4.01 3.96 1b3wA1 ASN 288 H 0.01 0.00 -0.36 -0.55 8.53 7.64 1b3wA1 ASN 288 HA 0.16 0.22 0.67 -0.75 4.76 5.05 1b3wA1 ASN 288 HB2 0.05 -0.06 -0.00 -0.04 2.88 2.83 1b3wA1 ASN 288 HB3 0.08 0.08 0.12 -0.04 2.79 3.03 1b3wA1 ASN 288 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 1b3wA1 ASN 288 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.70 1b3wA1 TYR 289 H -0.16 0.51 -0.48 -0.55 8.29 7.61 1b3wA1 TYR 289 HA 0.08 0.01 0.16 -0.75 4.56 4.06 1b3wA1 TYR 289 HB2 -0.01 0.16 -0.22 -0.04 3.06 2.95 1b3wA1 TYR 289 HB3 -0.07 -0.01 0.07 -0.04 2.98 2.94 1b3wA1 TYR 289 HD2 -0.07 0.01 -0.21 -0.04 7.15 6.85 1b3wA1 TYR 289 HE2 -0.06 0.03 -0.01 -0.04 6.85 6.76 1b3wA1 ASN 290 H 0.11 -0.15 -0.35 -0.55 8.53 7.59 1b3wA1 ASN 290 HA 0.19 0.30 0.77 -0.75 4.76 5.26 1b3wA1 ASN 290 HB2 0.04 -0.20 -0.05 -0.04 2.88 2.63 1b3wA1 ASN 290 HB3 0.02 0.13 -0.01 -0.04 2.79 2.89 1b3wA1 ASN 290 HD21 0.05 0.04 -0.03 -0.04 7.03 7.04 1b3wA1 ASN 290 HD22 0.04 -0.12 -0.05 -0.04 7.74 7.57 1b3wA1 PRO 291 HA -1.06 0.12 0.57 -0.51 4.44 3.56 1b3wA1 PRO 291 HB2 -0.22 -0.02 0.11 -0.04 2.28 2.10 1b3wA1 PRO 291 HB3 -0.62 0.02 0.14 -0.04 2.02 1.52 1b3wA1 PRO 291 HG2 -0.18 0.01 0.12 -0.04 2.03 1.94 1b3wA1 PRO 291 HG3 -0.40 0.14 0.11 -0.04 2.03 1.84 1b3wA1 PRO 291 HD2 -0.05 0.07 0.21 -0.04 3.68 3.86 1b3wA1 PRO 291 HD3 0.09 0.22 0.26 -0.04 3.65 4.18 1b3wA1 LYS 292 H -0.34 0.67 0.43 -0.55 8.42 8.62 1b3wA1 LYS 292 HA -0.08 0.15 0.75 -0.75 4.32 4.38 1b3wA1 LYS 292 HB2 -0.10 0.06 0.10 -0.04 1.87 1.89 1b3wA1 LYS 292 HB3 -0.04 -0.10 0.17 -0.04 1.79 1.78 1b3wA1 LYS 292 HG2 -0.03 -0.04 -0.04 -0.04 1.46 1.30 1b3wA1 LYS 292 HG3 -0.08 -0.02 -0.25 -0.04 1.46 1.07 1b3wA1 LYS 292 HD2 -0.00 -0.13 -0.51 -0.04 1.69 1.01 1b3wA1 LYS 292 HD3 -0.02 0.17 -0.37 -0.04 1.68 1.42 1b3wA1 LYS 292 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1b3wA1 LYS 292 HE3 0.01 -0.09 -0.02 -0.04 2.99 2.85 1b3wA1 ALA 293 H -0.03 0.18 0.18 -0.55 8.40 8.18 1b3wA1 ALA 293 HA -0.02 0.13 0.44 -0.75 4.34 4.14 1b3wA1 ALA 293 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 1b3wA1 ALA 294 H -0.03 0.20 -0.09 -0.55 8.40 7.94 1b3wA1 ALA 294 HA -0.01 -0.06 0.30 -0.75 4.34 3.82 1b3wA1 ALA 294 HB3 -0.07 0.09 -0.10 -0.04 1.41 1.28 1b3wA1 TYR 295 H -0.06 0.20 -0.32 -0.55 8.29 7.55 1b3wA1 TYR 295 HA -0.23 0.05 0.40 -0.75 4.56 4.03 1b3wA1 TYR 295 HB2 -0.41 0.03 0.19 -0.04 3.06 2.83 1b3wA1 TYR 295 HB3 -0.32 0.10 0.17 -0.04 2.98 2.88 1b3wA1 TYR 295 HD2 -0.17 -0.04 -0.17 -0.04 7.15 6.73 1b3wA1 TYR 295 HE2 -0.13 0.06 0.02 -0.04 6.85 6.76 1b3wA1 ASN 296 H 0.04 0.33 -0.08 -0.55 8.53 8.27 1b3wA1 ASN 296 HA 0.04 0.06 0.46 -0.75 4.76 4.57 1b3wA1 ASN 296 HB2 0.00 0.08 0.17 -0.04 2.88 3.08 1b3wA1 ASN 296 HB3 0.01 -0.00 0.05 -0.04 2.79 2.81 1b3wA1 ASN 296 HD21 -0.03 0.01 -0.04 -0.04 7.03 6.94 1b3wA1 ASN 296 HD22 -0.01 -0.04 -0.02 -0.04 7.74 7.62 1b3wA1 ALA 297 H -0.04 0.46 -0.16 -0.55 8.40 8.12 1b3wA1 ALA 297 HA -0.02 0.04 0.27 -0.75 4.34 3.87 1b3wA1 ALA 297 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 1b3wA1 ILE 298 H -0.14 0.49 -0.21 -0.55 8.25 7.85 1b3wA1 ILE 298 HA -0.07 0.00 0.37 -0.75 4.18 3.72 1b3wA1 ILE 298 HB -0.34 0.14 0.15 -0.04 1.89 1.80 1b3wA1 ILE 298 HG12 -0.02 -0.06 -0.19 -0.04 1.49 1.18 1b3wA1 ILE 298 HG13 -0.11 0.24 0.04 -0.04 1.21 1.35 1b3wA1 ILE 298 HG23 -0.19 -0.00 -0.14 -0.04 0.93 0.56 1b3wA1 ILE 298 HD13 -0.18 -0.04 -0.10 -0.04 0.88 0.52 1b3wA1 ALA 299 H -0.24 0.47 -0.15 -0.55 8.40 7.93 1b3wA1 ALA 299 HA -0.13 0.01 0.35 -0.75 4.34 3.82 1b3wA1 ALA 299 HB3 -0.12 0.03 0.09 -0.04 1.41 1.37 1b3wA1 ASN 300 H -0.05 0.54 -0.14 -0.55 8.53 8.34 1b3wA1 ASN 300 HA -0.00 0.07 0.45 -0.75 4.76 4.53 1b3wA1 ASN 300 HB2 -0.01 0.02 0.03 -0.04 2.88 2.88 1b3wA1 ASN 300 HB3 -0.00 -0.03 0.10 -0.04 2.79 2.81 1b3wA1 ASN 300 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.89 1b3wA1 ASN 300 HD22 -0.01 -0.06 -0.10 -0.04 7.74 7.54 1b3wA1 ALA 301 H -0.03 0.36 -0.63 -0.55 8.40 7.56 1b3wA1 ALA 301 HA 0.00 0.08 0.74 -0.75 4.34 4.40 1b3wA1 ALA 301 HB3 -0.02 0.00 0.06 -0.04 1.41 1.41 1b3wA1 LEU 302 H 0.00 0.30 -0.25 -0.55 8.37 7.88 1b3wA1 LEU 302 HA 0.01 0.19 0.61 -0.75 4.35 4.40 1b3wA1 LEU 302 HB2 0.05 0.06 0.08 -0.04 1.64 1.78 1b3wA1 LEU 302 HB3 0.16 0.08 -0.09 -0.04 1.64 1.75 1b3wA1 LEU 302 HG -0.01 0.10 -0.10 -0.04 1.64 1.58 1b3wA1 LEU 302 HD13 0.08 -0.05 -0.14 -0.04 0.93 0.78 1b3wA1 LEU 302 HD23 -0.07 0.02 -0.13 -0.04 0.89 0.68