============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 9 1.040 86.222 59.485 23.439 -99.200 -91.000 TRP6 9 1.020 84.085 58.521 23.423 -99.200 -91.000 TYR 17 0.840 88.531 48.063 24.836 -99.200 -91.000 TRP 31 1.040 100.776 64.235 22.783 -99.200 -91.000 TRP6 31 1.020 102.376 62.638 22.050 -99.200 -91.000 PHE 52 1.000 91.035 56.903 20.639 -99.200 -91.000 TRP 67 1.040 88.381 56.315 16.946 -99.200 -91.000 TRP6 67 1.020 87.475 57.343 18.851 -99.200 -91.000 PHE 78 1.000 78.499 56.550 26.861 -99.200 -91.000 TRP 81 1.040 81.784 56.727 34.916 -99.200 -91.000 TRP6 81 1.020 83.297 57.752 33.399 -99.200 -91.000 PHE 82 1.000 77.124 59.670 37.656 -99.200 -91.000 TYR 85 0.840 70.477 59.001 29.914 -99.200 -91.000 PHE 86 1.000 72.515 52.765 29.613 -99.200 -91.000 PHE 94 1.000 70.499 52.926 24.870 -99.200 -91.000 HIS 102 0.900 73.929 61.047 21.610 -99.200 -91.000 TYR 131 0.840 78.083 59.782 12.779 -99.200 -91.000 TYR 138 0.840 81.257 57.571 8.387 -99.200 -91.000 TYR 140 0.840 82.092 56.440 20.304 -99.200 -91.000 PHE 141 1.000 75.828 54.984 13.622 -99.200 -91.000 PHE 151 1.000 73.014 47.199 29.882 -99.200 -91.000 PHE 152 1.000 69.354 48.052 26.517 -99.200 -91.000 PHE 169 1.000 76.270 69.267 9.414 -99.200 -91.000 PHE 178 1.000 66.289 45.481 16.597 -99.200 -91.000 PHE 183 1.000 59.510 48.638 15.537 -99.200 -91.000 TYR 185 0.840 52.213 45.178 9.886 -99.200 -91.000 TRP 190 1.040 48.920 52.454 8.083 -99.200 -91.000 TRP6 190 1.020 50.835 53.772 8.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbnA1 MET 1 HA 0.05 -0.05 0.16 -0.75 4.52 3.92 1xbnA1 MET 1 HB2 0.11 0.01 0.06 -0.04 2.15 2.28 1xbnA1 MET 1 HB3 0.06 0.02 0.01 -0.04 2.03 2.07 1xbnA1 MET 1 HG2 0.08 0.03 0.06 -0.04 2.63 2.75 1xbnA1 MET 1 HG3 0.15 -0.10 0.04 -0.04 2.56 2.60 1xbnA1 MET 1 HE3 0.15 0.01 -0.04 -0.04 2.10 2.17 1xbnA1 LYS 2 H 0.02 0.02 0.08 -0.55 8.42 7.99 1xbnA1 LYS 2 HA 0.01 0.17 0.63 -0.75 4.32 4.37 1xbnA1 LYS 2 HB2 0.02 0.05 0.07 -0.04 1.87 1.97 1xbnA1 LYS 2 HB3 0.00 -0.13 0.04 -0.04 1.79 1.66 1xbnA1 LYS 2 HG2 0.01 0.04 0.01 -0.04 1.46 1.47 1xbnA1 LYS 2 HG3 -0.00 -0.13 -0.02 -0.04 1.46 1.26 1xbnA1 LYS 2 HD2 0.01 0.15 -0.05 -0.04 1.69 1.75 1xbnA1 LYS 2 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.61 1xbnA1 LYS 2 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.84 1xbnA1 LYS 2 HE3 0.02 0.03 0.03 -0.04 2.99 3.02 1xbnA1 GLY 3 H -0.00 0.57 0.23 -0.55 8.43 8.68 1xbnA1 GLY 3 HA2 -0.00 -0.04 0.09 -0.51 4.01 3.55 1xbnA1 GLY 3 HA3 -0.01 0.18 0.22 -0.51 4.01 3.89 1xbnA1 THR 4 H -0.01 0.17 -0.10 -0.55 8.28 7.79 1xbnA1 THR 4 HA -0.02 0.08 0.23 -0.75 4.39 3.94 1xbnA1 THR 4 HB 0.04 -0.18 0.13 -0.04 4.32 4.27 1xbnA1 THR 4 HG23 0.07 0.01 -0.05 -0.04 1.22 1.22 1xbnA1 ILE 5 H -0.04 0.15 -0.06 -0.55 8.25 7.75 1xbnA1 ILE 5 HA -0.16 0.06 0.37 -0.75 4.18 3.69 1xbnA1 ILE 5 HB -0.06 0.04 0.10 -0.04 1.89 1.92 1xbnA1 ILE 5 HG12 -0.25 -0.01 -0.03 -0.04 1.49 1.17 1xbnA1 ILE 5 HG13 -1.70 -0.06 -0.02 -0.04 1.21 -0.61 1xbnA1 ILE 5 HG23 -0.27 0.03 -0.06 -0.04 0.93 0.59 1xbnA1 ILE 5 HD13 0.41 0.02 0.01 -0.04 0.88 1.28 1xbnA1 VAL 6 H -0.24 0.41 -0.46 -0.55 8.24 7.40 1xbnA1 VAL 6 HA -0.60 -0.09 0.33 -0.75 4.13 3.01 1xbnA1 VAL 6 HB -0.04 0.31 0.04 -0.04 2.12 2.39 1xbnA1 VAL 6 HG13 0.11 -0.05 -0.05 -0.04 0.97 0.95 1xbnA1 VAL 6 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 1xbnA1 GLY 7 H -0.02 0.79 -0.19 -0.55 8.43 8.46 1xbnA1 GLY 7 HA2 0.14 -0.05 0.50 -0.51 4.01 4.09 1xbnA1 GLY 7 HA3 0.20 0.09 0.37 -0.51 4.01 4.16 1xbnA1 THR 8 H 0.14 0.39 -0.09 -0.55 8.28 8.17 1xbnA1 THR 8 HA -0.13 0.01 0.30 -0.75 4.39 3.83 1xbnA1 THR 8 HB -0.25 -0.05 -0.02 -0.04 4.32 3.97 1xbnA1 THR 8 HG23 0.09 0.03 -0.00 -0.04 1.22 1.30 1xbnA1 TRP 9 H 0.17 0.42 -0.15 -0.55 7.97 7.86 1xbnA1 TRP 9 HA 0.03 -0.01 0.27 -0.75 4.62 4.16 1xbnA1 TRP 9 HB2 0.13 0.14 0.08 -0.04 3.23 3.54 1xbnA1 TRP 9 HB3 0.19 -0.05 -0.08 -0.04 3.23 3.25 1xbnA1 TRP 9 HD1 0.23 -0.04 -0.04 -0.04 7.22 7.32 1xbnA1 TRP 9 HE1 0.08 -0.04 -0.07 -0.04 10.20 10.12 1xbnA1 TRP 9 HE3 0.03 -0.08 -0.16 -0.04 7.59 7.35 1xbnA1 TRP 9 HZ2 -0.24 -0.03 -0.06 -0.04 7.44 7.06 1xbnA1 TRP 9 HZ3 0.19 0.04 -0.10 -0.04 7.13 7.22 1xbnA1 TRP 9 HH2 0.47 0.02 -0.07 -0.04 7.19 7.57 1xbnA1 ILE 10 H 0.25 0.46 -0.19 -0.55 8.25 8.22 1xbnA1 ILE 10 HA 0.06 0.02 0.52 -0.75 4.18 4.02 1xbnA1 ILE 10 HB 0.13 0.15 0.16 -0.04 1.89 2.28 1xbnA1 ILE 10 HG12 0.06 -0.06 0.01 -0.04 1.49 1.46 1xbnA1 ILE 10 HG13 0.17 -0.00 0.07 -0.04 1.21 1.40 1xbnA1 ILE 10 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.83 1xbnA1 ILE 10 HD13 0.08 -0.00 0.02 -0.04 0.88 0.94 1xbnA1 LYS 11 H 0.16 0.67 0.01 -0.55 8.42 8.71 1xbnA1 LYS 11 HA 0.09 -0.01 0.34 -0.75 4.32 3.99 1xbnA1 LYS 11 HB2 0.24 0.06 0.09 -0.04 1.87 2.22 1xbnA1 LYS 11 HB3 -0.17 -0.00 0.20 -0.04 1.79 1.78 1xbnA1 LYS 11 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.43 1xbnA1 LYS 11 HG3 -0.15 0.01 -0.03 -0.04 1.46 1.24 1xbnA1 LYS 11 HD2 -0.31 -0.02 -0.18 -0.04 1.69 1.13 1xbnA1 LYS 11 HD3 -0.09 -0.06 -0.52 -0.04 1.68 0.97 1xbnA1 LYS 11 HE2 -0.22 -0.03 -0.06 -0.04 2.99 2.64 1xbnA1 LYS 11 HE3 -0.10 0.01 -0.06 -0.04 2.99 2.80 1xbnA1 THR 12 H -0.01 0.92 0.09 -0.55 8.28 8.74 1xbnA1 THR 12 HA 0.04 -0.03 0.46 -0.75 4.39 4.10 1xbnA1 THR 12 HB 0.07 0.13 0.02 -0.04 4.32 4.50 1xbnA1 THR 12 HG23 -0.01 0.02 -0.10 -0.04 1.22 1.10 1xbnA1 LEU 13 H 0.04 0.56 -0.38 -0.55 8.37 8.05 1xbnA1 LEU 13 HA -0.09 -0.08 0.22 -0.75 4.35 3.65 1xbnA1 LEU 13 HB2 -0.03 0.74 0.38 -0.04 1.64 2.69 1xbnA1 LEU 13 HB3 -0.08 -0.04 -0.01 -0.04 1.64 1.47 1xbnA1 LEU 13 HG -0.38 -0.09 -0.02 -0.04 1.64 1.11 1xbnA1 LEU 13 HD13 -0.53 -0.05 -0.13 -0.04 0.93 0.18 1xbnA1 LEU 13 HD23 -0.27 -0.01 0.02 -0.04 0.89 0.59 1xbnA1 ARG 14 H 0.03 0.45 -0.25 -0.55 8.46 8.15 1xbnA1 ARG 14 HA 0.01 0.22 0.72 -0.75 4.34 4.53 1xbnA1 ARG 14 HB2 0.02 0.06 0.05 -0.04 1.90 2.00 1xbnA1 ARG 14 HB3 -0.00 -0.12 -0.04 -0.04 1.80 1.60 1xbnA1 ARG 14 HG2 -0.02 0.02 -0.20 -0.04 1.67 1.43 1xbnA1 ARG 14 HG3 0.00 -0.06 -0.08 -0.04 1.67 1.49 1xbnA1 ARG 14 HD2 -0.02 -0.08 -0.09 -0.04 3.22 2.99 1xbnA1 ARG 14 HD3 -0.05 0.05 -0.16 -0.04 3.22 3.02 1xbnA1 ASP 15 H 0.05 0.56 0.01 -0.55 8.40 8.48 1xbnA1 ASP 15 HA 0.00 -0.07 0.18 -0.75 4.63 3.99 1xbnA1 ASP 15 HB2 -0.01 0.05 0.00 -0.04 2.71 2.71 1xbnA1 ASP 15 HB3 0.05 -0.02 0.22 -0.04 2.70 2.91 1xbnA1 LEU 16 H 0.07 0.22 -0.16 -0.55 8.37 7.95 1xbnA1 LEU 16 HA -0.12 0.17 0.76 -0.75 4.35 4.40 1xbnA1 LEU 16 HB2 -0.29 -0.04 -0.04 -0.04 1.64 1.23 1xbnA1 LEU 16 HB3 -0.45 -0.06 0.12 -0.04 1.64 1.21 1xbnA1 LEU 16 HG -0.10 0.02 -0.19 -0.04 1.64 1.33 1xbnA1 LEU 16 HD13 -0.13 -0.02 -0.01 -0.04 0.93 0.73 1xbnA1 LEU 16 HD23 -0.10 0.02 0.10 -0.04 0.89 0.87 1xbnA1 TYR 17 H 0.08 0.25 -0.40 -0.55 8.29 7.68 1xbnA1 TYR 17 HA -0.05 0.13 1.08 -0.75 4.56 4.97 1xbnA1 TYR 17 HB2 -0.08 0.20 0.15 -0.04 3.06 3.29 1xbnA1 TYR 17 HB3 -0.08 -0.11 -0.07 -0.04 2.98 2.68 1xbnA1 TYR 17 HD2 -0.04 0.22 -0.06 -0.04 7.15 7.23 1xbnA1 TYR 17 HE2 -0.02 -0.06 -0.06 -0.04 6.85 6.67 1xbnA1 GLY 18 H -0.01 0.07 0.15 -0.55 8.43 8.10 1xbnA1 GLY 18 HA2 -0.02 -0.04 0.36 -0.51 4.01 3.80 1xbnA1 GLY 18 HA3 -0.02 0.08 0.72 -0.51 4.01 4.28 1xbnA1 ASN 19 H -0.03 -0.04 0.12 -0.55 8.53 8.03 1xbnA1 ASN 19 HA -0.03 0.45 0.78 -0.75 4.76 5.21 1xbnA1 ASN 19 HB2 -0.03 -0.17 0.15 -0.04 2.88 2.79 1xbnA1 ASN 19 HB3 -0.03 -0.08 0.22 -0.04 2.79 2.86 1xbnA1 ASN 19 HD21 -0.02 0.07 -0.01 -0.04 7.03 7.03 1xbnA1 ASN 19 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.67 1xbnA1 ASP 20 H -0.02 0.21 0.14 -0.55 8.40 8.18 1xbnA1 ASP 20 HA -0.03 0.14 0.61 -0.75 4.63 4.60 1xbnA1 ASP 20 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.73 1xbnA1 ASP 20 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 1xbnA1 VAL 21 H -0.03 0.03 -0.18 -0.55 8.24 7.50 1xbnA1 VAL 21 HA -0.04 0.17 0.31 -0.75 4.13 3.82 1xbnA1 VAL 21 HB -0.03 0.09 -0.05 -0.04 2.12 2.09 1xbnA1 VAL 21 HG13 -0.02 0.03 -0.03 -0.04 0.97 0.90 1xbnA1 VAL 21 HG23 -0.03 -0.03 0.07 -0.04 0.95 0.92 1xbnA1 VAL 22 H -0.04 -0.03 -0.09 -0.55 8.24 7.53 1xbnA1 VAL 22 HA -0.05 0.11 0.28 -0.75 4.13 3.72 1xbnA1 VAL 22 HB -0.04 -0.24 0.19 -0.04 2.12 1.99 1xbnA1 VAL 22 HG13 -0.07 0.07 -0.03 -0.04 0.97 0.91 1xbnA1 VAL 22 HG23 -0.04 0.03 0.02 -0.04 0.95 0.91 1xbnA1 ASP 23 H -0.07 0.23 -0.42 -0.55 8.40 7.59 1xbnA1 ASP 23 HA -0.13 0.11 0.48 -0.75 4.63 4.34 1xbnA1 ASP 23 HB2 -0.13 0.07 -0.08 -0.04 2.71 2.53 1xbnA1 ASP 23 HB3 -0.09 0.16 -0.08 -0.04 2.70 2.66 1xbnA1 GLU 24 H -0.07 0.37 -0.16 -0.55 8.60 8.19 1xbnA1 GLU 24 HA -0.08 -0.11 0.62 -0.75 4.29 3.96 1xbnA1 GLU 24 HB2 -0.05 -0.05 0.29 -0.04 2.09 2.24 1xbnA1 GLU 24 HB3 -0.05 0.02 0.04 -0.04 1.99 1.95 1xbnA1 GLU 24 HG2 -0.05 0.06 0.05 -0.04 2.34 2.36 1xbnA1 GLU 24 HG3 -0.05 -0.15 0.14 -0.04 2.34 2.24 1xbnA1 SER 25 H -0.10 0.19 -0.62 -0.55 8.46 7.37 1xbnA1 SER 25 HA -0.12 0.18 0.47 -0.75 4.49 4.26 1xbnA1 SER 25 HB2 -0.08 -0.03 -0.04 -0.04 3.95 3.76 1xbnA1 SER 25 HB3 -0.08 0.23 -0.02 -0.04 3.93 4.01 1xbnA1 LEU 26 H -0.18 0.14 -0.09 -0.55 8.37 7.70 1xbnA1 LEU 26 HA -0.53 0.12 0.62 -0.75 4.35 3.81 1xbnA1 LEU 26 HB2 -0.19 0.02 0.17 -0.04 1.64 1.59 1xbnA1 LEU 26 HB3 -0.23 -0.13 0.06 -0.04 1.64 1.31 1xbnA1 LEU 26 HG -0.09 -0.01 0.05 -0.04 1.64 1.54 1xbnA1 LEU 26 HD13 -0.20 0.01 0.06 -0.04 0.93 0.76 1xbnA1 LEU 26 HD23 -0.11 -0.00 0.03 -0.04 0.89 0.77 1xbnA1 LYS 27 H -0.18 1.01 -0.07 -0.55 8.42 8.63 1xbnA1 LYS 27 HA -0.16 0.00 0.45 -0.75 4.32 3.86 1xbnA1 LYS 27 HB2 -0.11 0.08 0.08 -0.04 1.87 1.89 1xbnA1 LYS 27 HB3 -0.09 -0.12 0.20 -0.04 1.79 1.74 1xbnA1 LYS 27 HG2 -0.05 -0.03 -0.02 -0.04 1.46 1.32 1xbnA1 LYS 27 HG3 -0.03 -0.01 -0.01 -0.04 1.46 1.37 1xbnA1 LYS 27 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.65 1xbnA1 LYS 27 HD3 -0.05 0.09 -0.16 -0.04 1.68 1.52 1xbnA1 LYS 27 HE2 -0.00 -0.11 0.06 -0.04 2.99 2.89 1xbnA1 LYS 27 HE3 0.01 -0.03 0.02 -0.04 2.99 2.95 1xbnA1 SER 28 H -0.09 0.12 -0.04 -0.55 8.46 7.91 1xbnA1 SER 28 HA -0.07 0.09 0.05 -0.75 4.49 3.81 1xbnA1 SER 28 HB2 -0.06 0.14 0.21 -0.04 3.95 4.20 1xbnA1 SER 28 HB3 -0.04 -0.08 0.19 -0.04 3.93 3.95 1xbnA1 VAL 29 H -0.22 0.46 -0.42 -0.55 8.24 7.52 1xbnA1 VAL 29 HA -0.12 -0.06 0.05 -0.75 4.13 3.24 1xbnA1 VAL 29 HB -0.13 -0.06 -0.21 -0.04 2.12 1.68 1xbnA1 VAL 29 HG13 -0.10 -0.02 0.07 -0.04 0.97 0.88 1xbnA1 VAL 29 HG23 -0.06 0.40 0.38 -0.04 0.95 1.63 1xbnA1 GLY 30 H -0.46 0.15 -0.65 -0.55 8.43 6.92 1xbnA1 GLY 30 HA2 -1.23 -0.06 0.85 -0.51 4.01 3.06 1xbnA1 GLY 30 HA3 -1.49 0.20 0.71 -0.51 4.01 2.92 1xbnA1 TRP 31 H -1.07 -0.06 0.22 -0.55 7.97 6.52 1xbnA1 TRP 31 HA 0.01 0.21 0.67 -0.75 4.62 4.75 1xbnA1 TRP 31 HB2 0.02 -0.04 -0.00 -0.04 3.23 3.16 1xbnA1 TRP 31 HB3 0.01 0.00 0.08 -0.04 3.23 3.28 1xbnA1 TRP 31 HD1 0.03 -0.05 0.05 -0.04 7.22 7.20 1xbnA1 TRP 31 HE1 0.03 -0.05 0.02 -0.04 10.20 10.15 1xbnA1 TRP 31 HE3 0.01 0.07 -0.11 -0.04 7.59 7.51 1xbnA1 TRP 31 HZ2 0.01 -0.03 -0.08 -0.04 7.44 7.29 1xbnA1 TRP 31 HZ3 0.00 0.01 0.02 -0.04 7.13 7.12 1xbnA1 TRP 31 HH2 -0.00 -0.02 0.01 -0.04 7.19 7.14 1xbnA1 GLU 32 H -0.22 -0.01 0.22 -0.55 8.60 8.04 1xbnA1 GLU 32 HA 0.05 0.20 0.55 -0.75 4.29 4.33 1xbnA1 GLU 32 HB2 0.03 0.08 0.12 -0.04 2.09 2.27 1xbnA1 GLU 32 HB3 0.09 -0.10 0.00 -0.04 1.99 1.95 1xbnA1 GLU 32 HG2 -0.13 0.18 0.16 -0.04 2.34 2.50 1xbnA1 GLU 32 HG3 -0.02 0.10 -0.09 -0.04 2.34 2.29 1xbnA1 PRO 33 HA -0.02 0.16 0.66 -0.51 4.44 4.73 1xbnA1 PRO 33 HB2 0.00 0.09 -0.14 -0.04 2.28 2.19 1xbnA1 PRO 33 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 1xbnA1 PRO 33 HG2 0.02 0.04 0.01 -0.04 2.03 2.05 1xbnA1 PRO 33 HG3 0.02 0.06 0.01 -0.04 2.03 2.08 1xbnA1 PRO 33 HD2 0.02 0.07 0.13 -0.04 3.68 3.86 1xbnA1 PRO 33 HD3 0.03 0.13 0.16 -0.04 3.65 3.94 1xbnA1 ASP 34 H -0.02 0.16 0.11 -0.55 8.40 8.10 1xbnA1 ASP 34 HA -0.02 -0.02 0.46 -0.75 4.63 4.29 1xbnA1 ASP 34 HB2 -0.02 0.04 0.19 -0.04 2.71 2.89 1xbnA1 ASP 34 HB3 -0.01 0.01 0.24 -0.04 2.70 2.90 1xbnA1 ARG 35 H 0.00 0.20 0.18 -0.55 8.46 8.29 1xbnA1 ARG 35 HA 0.02 -0.15 0.35 -0.75 4.34 3.81 1xbnA1 ARG 35 HB2 0.01 -0.11 -0.13 -0.04 1.90 1.64 1xbnA1 ARG 35 HB3 0.01 0.19 0.54 -0.04 1.80 2.49 1xbnA1 ARG 35 HG2 0.00 0.15 -0.17 -0.04 1.67 1.62 1xbnA1 ARG 35 HG3 0.01 -0.07 -0.32 -0.04 1.67 1.25 1xbnA1 ARG 35 HD2 0.00 -0.05 -0.13 -0.04 3.22 3.00 1xbnA1 ARG 35 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.07 1xbnA1 VAL 36 H 0.03 0.03 0.10 -0.55 8.24 7.85 1xbnA1 VAL 36 HA 0.02 0.01 0.28 -0.75 4.13 3.68 1xbnA1 VAL 36 HB 0.03 0.10 0.10 -0.04 2.12 2.30 1xbnA1 VAL 36 HG13 0.01 0.04 0.06 -0.04 0.97 1.04 1xbnA1 VAL 36 HG23 0.05 -0.03 -0.01 -0.04 0.95 0.92 1xbnA1 ILE 37 H 0.01 0.06 0.07 -0.55 8.25 7.83 1xbnA1 ILE 37 HA -0.01 0.19 0.63 -0.75 4.18 4.24 1xbnA1 ILE 37 HB -0.02 -0.22 0.11 -0.04 1.89 1.72 1xbnA1 ILE 37 HG12 -0.00 0.03 -0.02 -0.04 1.49 1.45 1xbnA1 ILE 37 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 1xbnA1 ILE 37 HG23 -0.00 0.02 0.04 -0.04 0.93 0.94 1xbnA1 ILE 37 HD13 -0.01 -0.01 -0.39 -0.04 0.88 0.42 1xbnA1 THR 38 H -0.04 0.07 -0.04 -0.55 8.28 7.72 1xbnA1 THR 38 HA -0.06 0.13 0.29 -0.75 4.39 4.00 1xbnA1 THR 38 HB -0.13 0.03 0.08 -0.04 4.32 4.26 1xbnA1 THR 38 HG23 -0.18 0.03 0.04 -0.04 1.22 1.07 1xbnA1 PRO 39 HA -0.09 0.09 0.22 -0.51 4.44 4.16 1xbnA1 PRO 39 HB2 -0.04 -0.18 0.25 -0.04 2.28 2.27 1xbnA1 PRO 39 HB3 -0.05 0.10 0.14 -0.04 2.02 2.17 1xbnA1 PRO 39 HG2 -0.04 0.06 0.10 -0.04 2.03 2.11 1xbnA1 PRO 39 HG3 -0.05 0.10 0.12 -0.04 2.03 2.16 1xbnA1 PRO 39 HD2 -0.04 -0.18 0.13 -0.04 3.68 3.54 1xbnA1 PRO 39 HD3 -0.07 0.21 0.19 -0.04 3.65 3.94 1xbnA1 LEU 40 H -0.03 0.04 0.17 -0.55 8.37 8.01 1xbnA1 LEU 40 HA -0.02 0.15 0.74 -0.75 4.35 4.46 1xbnA1 LEU 40 HB2 -0.01 0.04 0.24 -0.04 1.64 1.86 1xbnA1 LEU 40 HB3 -0.02 0.07 0.03 -0.04 1.64 1.67 1xbnA1 LEU 40 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 1xbnA1 LEU 40 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 1xbnA1 LEU 40 HD23 -0.03 -0.03 -0.03 -0.04 0.89 0.76 1xbnA1 GLU 41 H -0.02 0.18 -0.07 -0.55 8.60 8.14 1xbnA1 GLU 41 HA -0.01 0.11 0.38 -0.75 4.29 4.02 1xbnA1 GLU 41 HB2 -0.02 -0.14 0.03 -0.04 2.09 1.93 1xbnA1 GLU 41 HB3 -0.00 0.19 0.03 -0.04 1.99 2.17 1xbnA1 GLU 41 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1xbnA1 GLU 41 HG3 -0.00 0.03 0.10 -0.04 2.34 2.43 1xbnA1 ASP 42 H 0.00 0.09 0.21 -0.55 8.40 8.15 1xbnA1 ASP 42 HA 0.01 0.07 0.79 -0.75 4.63 4.75 1xbnA1 ASP 42 HB2 0.01 -0.06 0.15 -0.04 2.71 2.77 1xbnA1 ASP 42 HB3 0.02 0.12 0.09 -0.04 2.70 2.89 1xbnA1 ILE 43 H 0.03 0.41 0.26 -0.55 8.25 8.40 1xbnA1 ILE 43 HA 0.03 0.06 0.58 -0.75 4.18 4.10 1xbnA1 ILE 43 HB 0.04 -0.05 -0.03 -0.04 1.89 1.80 1xbnA1 ILE 43 HG12 0.07 0.45 -0.03 -0.04 1.49 1.94 1xbnA1 ILE 43 HG13 0.07 -0.77 0.17 -0.04 1.21 0.64 1xbnA1 ILE 43 HG23 0.02 0.22 -0.50 -0.04 0.93 0.62 1xbnA1 ILE 43 HD13 0.08 -0.04 -0.10 -0.04 0.88 0.78 1xbnA1 ASP 44 H 0.07 0.03 0.07 -0.55 8.40 8.02 1xbnA1 ASP 44 HA 0.05 0.28 0.84 -0.75 4.63 5.04 1xbnA1 ASP 44 HB2 0.07 -0.04 0.25 -0.04 2.71 2.95 1xbnA1 ASP 44 HB3 0.06 0.07 0.11 -0.04 2.70 2.90 1xbnA1 ASP 45 H 0.09 0.28 0.27 -0.55 8.40 8.50 1xbnA1 ASP 45 HA 0.11 0.18 0.81 -0.75 4.63 4.98 1xbnA1 ASP 45 HB2 0.06 -0.04 0.02 -0.04 2.71 2.70 1xbnA1 ASP 45 HB3 0.06 0.26 -0.22 -0.04 2.70 2.76 1xbnA1 ASP 46 H 0.10 0.24 0.19 -0.55 8.40 8.38 1xbnA1 ASP 46 HA 0.09 0.04 0.45 -0.75 4.63 4.45 1xbnA1 ASP 46 HB2 0.04 0.03 -0.17 -0.04 2.71 2.57 1xbnA1 ASP 46 HB3 0.05 0.20 -0.44 -0.04 2.70 2.47 1xbnA1 GLU 47 H 0.13 1.83 -0.04 -0.55 8.60 9.98 1xbnA1 GLU 47 HA 0.22 0.16 0.81 -0.75 4.29 4.73 1xbnA1 GLU 47 HB2 0.18 -0.04 0.11 -0.04 2.09 2.30 1xbnA1 GLU 47 HB3 0.31 0.02 0.03 -0.04 1.99 2.31 1xbnA1 GLU 47 HG2 0.21 0.02 0.06 -0.04 2.34 2.58 1xbnA1 GLU 47 HG3 0.18 0.02 0.09 -0.04 2.34 2.59 1xbnA1 VAL 48 H 0.21 0.04 -0.30 -0.55 8.24 7.64 1xbnA1 VAL 48 HA 0.33 0.17 0.47 -0.75 4.13 4.35 1xbnA1 VAL 48 HB 0.28 -0.08 0.09 -0.04 2.12 2.37 1xbnA1 VAL 48 HG13 0.51 0.03 -0.04 -0.04 0.97 1.42 1xbnA1 VAL 48 HG23 0.28 0.04 -0.05 -0.04 0.95 1.17 1xbnA1 ARG 49 H 0.21 -0.07 -0.29 -0.55 8.46 7.75 1xbnA1 ARG 49 HA 0.24 0.04 0.15 -0.75 4.34 4.02 1xbnA1 ARG 49 HB2 0.13 -0.26 0.15 -0.04 1.90 1.88 1xbnA1 ARG 49 HB3 0.12 0.19 -0.07 -0.04 1.80 2.00 1xbnA1 ARG 49 HG2 0.12 -0.01 0.04 -0.04 1.67 1.79 1xbnA1 ARG 49 HG3 0.08 -0.07 0.09 -0.04 1.67 1.73 1xbnA1 ARG 49 HD2 0.05 0.00 0.02 -0.04 3.22 3.25 1xbnA1 ARG 49 HD3 0.04 0.02 0.05 -0.04 3.22 3.28 1xbnA1 ARG 50 H 0.21 0.19 -0.52 -0.55 8.46 7.78 1xbnA1 ARG 50 HA 0.15 0.10 0.74 -0.75 4.34 4.58 1xbnA1 ARG 50 HB2 0.26 0.07 0.08 -0.04 1.90 2.27 1xbnA1 ARG 50 HB3 0.14 0.02 0.12 -0.04 1.80 2.03 1xbnA1 ARG 50 HG2 0.05 -0.07 -0.03 -0.04 1.67 1.58 1xbnA1 ARG 50 HG3 0.07 0.41 0.20 -0.04 1.67 2.30 1xbnA1 ARG 50 HD2 -0.10 -0.02 0.03 -0.04 3.22 3.10 1xbnA1 ARG 50 HD3 -0.07 -0.01 0.04 -0.04 3.22 3.13 1xbnA1 ILE 51 H 0.25 0.43 -0.20 -0.55 8.25 8.18 1xbnA1 ILE 51 HA 0.09 0.13 0.61 -0.75 4.18 4.25 1xbnA1 ILE 51 HB -0.08 0.03 0.03 -0.04 1.89 1.82 1xbnA1 ILE 51 HG12 -0.22 -0.02 -0.11 -0.04 1.49 1.10 1xbnA1 ILE 51 HG13 -0.31 -0.04 -0.37 -0.04 1.21 0.45 1xbnA1 ILE 51 HG23 0.18 -0.05 0.17 -0.04 0.93 1.18 1xbnA1 ILE 51 HD13 -0.13 -0.00 -0.10 -0.04 0.88 0.61 1xbnA1 PHE 52 H 0.20 0.58 -0.07 -0.55 8.34 8.50 1xbnA1 PHE 52 HA -0.20 0.07 0.39 -0.75 4.62 4.12 1xbnA1 PHE 52 HB2 -0.02 0.13 0.02 -0.04 3.15 3.24 1xbnA1 PHE 52 HB3 -0.18 -0.05 -0.05 -0.04 3.06 2.73 1xbnA1 PHE 52 HD2 -0.52 0.08 -0.01 -0.04 7.28 6.79 1xbnA1 PHE 52 HE2 -0.73 0.00 -0.13 -0.04 7.38 6.48 1xbnA1 PHE 52 HZ -0.87 0.03 -0.09 -0.04 7.32 6.35 1xbnA1 ALA 53 H 0.15 0.34 -0.30 -0.55 8.40 8.04 1xbnA1 ALA 53 HA 0.07 -0.04 0.46 -0.75 4.34 4.08 1xbnA1 ALA 53 HB3 0.10 0.05 0.14 -0.04 1.41 1.65 1xbnA1 LYS 54 H 0.07 0.40 -0.29 -0.55 8.42 8.05 1xbnA1 LYS 54 HA 0.05 0.04 0.48 -0.75 4.32 4.14 1xbnA1 LYS 54 HB2 0.06 0.06 0.23 -0.04 1.87 2.18 1xbnA1 LYS 54 HB3 0.04 -0.00 0.14 -0.04 1.79 1.93 1xbnA1 LYS 54 HG2 0.23 0.11 0.12 -0.04 1.46 1.88 1xbnA1 LYS 54 HG3 0.40 0.01 0.07 -0.04 1.46 1.90 1xbnA1 LYS 54 HD2 0.13 0.02 0.05 -0.04 1.69 1.85 1xbnA1 LYS 54 HD3 0.10 -0.05 -0.03 -0.04 1.68 1.66 1xbnA1 LYS 54 HE2 0.12 -0.04 0.00 -0.04 2.99 3.03 1xbnA1 LYS 54 HE3 0.25 0.04 0.02 -0.04 2.99 3.25 1xbnA1 VAL 55 H -0.09 0.38 -0.31 -0.55 8.24 7.67 1xbnA1 VAL 55 HA -0.10 0.09 0.63 -0.75 4.13 4.00 1xbnA1 VAL 55 HB -0.31 0.03 0.15 -0.04 2.12 1.95 1xbnA1 VAL 55 HG13 -0.17 -0.02 -0.09 -0.04 0.97 0.65 1xbnA1 VAL 55 HG23 -0.29 0.06 -0.06 -0.04 0.95 0.62 1xbnA1 SER 56 H -0.05 0.50 -0.04 -0.55 8.46 8.32 1xbnA1 SER 56 HA -0.02 0.03 0.38 -0.75 4.49 4.13 1xbnA1 SER 56 HB2 0.01 -0.17 -0.03 -0.04 3.95 3.72 1xbnA1 SER 56 HB3 0.02 0.01 0.20 -0.04 3.93 4.12 1xbnA1 GLU 57 H 0.01 0.70 -0.04 -0.55 8.60 8.72 1xbnA1 GLU 57 HA 0.01 -0.03 0.47 -0.75 4.29 3.99 1xbnA1 GLU 57 HB2 0.03 -0.02 0.13 -0.04 2.09 2.19 1xbnA1 GLU 57 HB3 0.02 0.03 0.18 -0.04 1.99 2.17 1xbnA1 GLU 57 HG2 0.02 0.04 -0.06 -0.04 2.34 2.30 1xbnA1 GLU 57 HG3 0.02 -0.04 0.06 -0.04 2.34 2.34 1xbnA1 LYS 58 H -0.02 0.45 -0.33 -0.55 8.42 7.97 1xbnA1 LYS 58 HA -0.01 -0.09 0.19 -0.75 4.32 3.66 1xbnA1 LYS 58 HB2 -0.05 -0.03 0.38 -0.04 1.87 2.13 1xbnA1 LYS 58 HB3 -0.04 -0.19 0.05 -0.04 1.79 1.58 1xbnA1 LYS 58 HG2 -0.02 0.21 0.19 -0.04 1.46 1.79 1xbnA1 LYS 58 HG3 -0.05 0.04 0.11 -0.04 1.46 1.51 1xbnA1 LYS 58 HD2 -0.03 -0.10 0.05 -0.04 1.69 1.57 1xbnA1 LYS 58 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1xbnA1 LYS 58 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1xbnA1 LYS 58 HE3 -0.04 0.03 0.02 -0.04 2.99 2.96 1xbnA1 THR 59 H -0.04 0.73 0.16 -0.55 8.28 8.59 1xbnA1 THR 59 HA -0.02 0.02 0.71 -0.75 4.39 4.36 1xbnA1 THR 59 HB -0.01 -0.15 0.12 -0.04 4.32 4.24 1xbnA1 THR 59 HG23 -0.01 -0.03 0.11 -0.04 1.22 1.25 1xbnA1 GLY 60 H -0.00 0.03 0.07 -0.55 8.43 7.98 1xbnA1 GLY 60 HA2 0.00 0.37 0.87 -0.51 4.01 4.75 1xbnA1 GLY 60 HA3 0.00 -0.07 0.39 -0.51 4.01 3.82 1xbnA1 LYS 61 H -0.00 0.34 -0.40 -0.55 8.42 7.81 1xbnA1 LYS 61 HA 0.01 0.12 0.90 -0.75 4.32 4.60 1xbnA1 LYS 61 HB2 -0.01 0.02 0.00 -0.04 1.87 1.85 1xbnA1 LYS 61 HB3 0.01 -0.02 -0.05 -0.04 1.79 1.69 1xbnA1 LYS 61 HG2 0.01 0.06 -0.19 -0.04 1.46 1.30 1xbnA1 LYS 61 HG3 0.00 -0.11 -0.10 -0.04 1.46 1.22 1xbnA1 LYS 61 HD2 0.02 0.02 -0.08 -0.04 1.69 1.61 1xbnA1 LYS 61 HD3 0.03 -0.03 -0.11 -0.04 1.68 1.52 1xbnA1 LYS 61 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 1xbnA1 LYS 61 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 1xbnA1 ASN 62 H 0.02 0.15 0.15 -0.55 8.53 8.31 1xbnA1 ASN 62 HA 0.03 0.13 0.51 -0.75 4.76 4.68 1xbnA1 ASN 62 HB2 0.03 0.15 0.15 -0.04 2.88 3.17 1xbnA1 ASN 62 HB3 0.04 -0.00 0.16 -0.04 2.79 2.94 1xbnA1 ASN 62 HD21 0.05 0.01 0.06 -0.04 7.03 7.11 1xbnA1 ASN 62 HD22 0.04 0.13 0.07 -0.04 7.74 7.94 1xbnA1 VAL 63 H 0.06 0.18 0.18 -0.55 8.24 8.12 1xbnA1 VAL 63 HA 0.04 0.22 0.49 -0.75 4.13 4.12 1xbnA1 VAL 63 HB 0.08 0.13 0.07 -0.04 2.12 2.36 1xbnA1 VAL 63 HG13 0.13 0.00 0.02 -0.04 0.97 1.07 1xbnA1 VAL 63 HG23 0.17 0.01 -0.12 -0.04 0.95 0.97 1xbnA1 ASN 64 H 0.10 0.10 -0.13 -0.55 8.53 8.06 1xbnA1 ASN 64 HA 0.25 0.05 0.30 -0.75 4.76 4.61 1xbnA1 ASN 64 HB2 0.08 0.01 0.05 -0.04 2.88 2.98 1xbnA1 ASN 64 HB3 0.10 0.04 -0.00 -0.04 2.79 2.88 1xbnA1 ASN 64 HD21 0.06 0.06 0.02 -0.04 7.03 7.13 1xbnA1 ASN 64 HD22 0.06 0.04 0.02 -0.04 7.74 7.82 1xbnA1 GLU 65 H 0.07 0.13 -0.51 -0.55 8.60 7.75 1xbnA1 GLU 65 HA 0.07 0.05 0.37 -0.75 4.29 4.02 1xbnA1 GLU 65 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 1xbnA1 GLU 65 HB3 0.04 0.15 -0.02 -0.04 1.99 2.11 1xbnA1 GLU 65 HG2 0.03 0.05 -0.09 -0.04 2.34 2.30 1xbnA1 GLU 65 HG3 0.04 -0.00 -0.30 -0.04 2.34 2.04 1xbnA1 ILE 66 H 0.02 0.38 -0.24 -0.55 8.25 7.86 1xbnA1 ILE 66 HA -0.08 0.06 0.41 -0.75 4.18 3.81 1xbnA1 ILE 66 HB -0.09 0.11 0.16 -0.04 1.89 2.03 1xbnA1 ILE 66 HG12 -0.08 -0.01 -0.05 -0.04 1.49 1.31 1xbnA1 ILE 66 HG13 -0.02 0.19 0.00 -0.04 1.21 1.34 1xbnA1 ILE 66 HG23 -0.26 -0.00 -0.09 -0.04 0.93 0.54 1xbnA1 ILE 66 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.68 1xbnA1 TRP 67 H 0.06 0.51 -0.32 -0.55 7.97 7.66 1xbnA1 TRP 67 HA -0.17 0.01 0.13 -0.75 4.62 3.84 1xbnA1 TRP 67 HB2 -0.07 0.15 0.08 -0.04 3.23 3.35 1xbnA1 TRP 67 HB3 -0.10 -0.15 -0.23 -0.04 3.23 2.72 1xbnA1 TRP 67 HD1 -0.13 -0.00 -0.16 -0.04 7.22 6.89 1xbnA1 TRP 67 HE1 -0.40 -0.01 -0.09 -0.04 10.20 9.66 1xbnA1 TRP 67 HE3 -0.54 -0.02 0.03 -0.04 7.59 7.02 1xbnA1 TRP 67 HZ2 -0.83 -0.05 -0.10 -0.04 7.44 6.42 1xbnA1 TRP 67 HZ3 -2.26 0.04 -0.06 -0.04 7.13 4.81 1xbnA1 TRP 67 HH2 -1.22 0.02 -0.06 -0.04 7.19 5.88 1xbnA1 ARG 68 H 0.17 0.40 -0.19 -0.55 8.46 8.29 1xbnA1 ARG 68 HA 0.11 0.15 0.48 -0.75 4.34 4.32 1xbnA1 ARG 68 HB2 0.08 -0.04 0.08 -0.04 1.90 1.99 1xbnA1 ARG 68 HB3 0.07 0.07 0.17 -0.04 1.80 2.06 1xbnA1 ARG 68 HG2 0.04 0.01 -0.12 -0.04 1.67 1.56 1xbnA1 ARG 68 HG3 0.04 -0.05 -0.22 -0.04 1.67 1.40 1xbnA1 ARG 68 HD2 0.02 0.02 -0.08 -0.04 3.22 3.13 1xbnA1 ARG 68 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.06 1xbnA1 GLU 69 H 0.03 0.60 -0.01 -0.55 8.60 8.68 1xbnA1 GLU 69 HA 0.07 -0.02 0.52 -0.75 4.29 4.12 1xbnA1 GLU 69 HB2 -0.07 0.21 0.16 -0.04 2.09 2.34 1xbnA1 GLU 69 HB3 0.04 -0.02 -0.06 -0.04 1.99 1.91 1xbnA1 GLU 69 HG2 0.17 -0.03 0.03 -0.04 2.34 2.47 1xbnA1 GLU 69 HG3 0.07 -0.02 0.04 -0.04 2.34 2.39 1xbnA1 VAL 70 H -0.16 0.63 -0.22 -0.55 8.24 7.94 1xbnA1 VAL 70 HA -0.43 0.04 0.31 -0.75 4.13 3.29 1xbnA1 VAL 70 HB -0.02 0.11 0.08 -0.04 2.12 2.25 1xbnA1 VAL 70 HG13 -0.10 -0.03 -0.27 -0.04 0.97 0.53 1xbnA1 VAL 70 HG23 -0.32 0.04 -0.09 -0.04 0.95 0.54 1xbnA1 GLY 71 H 0.17 0.51 -0.12 -0.55 8.43 8.44 1xbnA1 GLY 71 HA2 0.06 -0.03 0.31 -0.51 4.01 3.84 1xbnA1 GLY 71 HA3 -0.03 0.06 0.27 -0.51 4.01 3.80 1xbnA1 ARG 72 H 0.05 0.43 -0.32 -0.55 8.46 8.06 1xbnA1 ARG 72 HA 0.06 0.09 0.53 -0.75 4.34 4.26 1xbnA1 ARG 72 HB2 0.09 0.08 0.23 -0.04 1.90 2.26 1xbnA1 ARG 72 HB3 0.10 -0.01 -0.00 -0.04 1.80 1.85 1xbnA1 ARG 72 HG2 0.05 -0.01 -0.04 -0.04 1.67 1.63 1xbnA1 ARG 72 HG3 0.04 0.02 0.04 -0.04 1.67 1.73 1xbnA1 ARG 72 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 1xbnA1 ARG 72 HD3 0.06 -0.02 -0.05 -0.04 3.22 3.18 1xbnA1 GLN 73 H 0.14 0.57 0.04 -0.55 8.47 8.68 1xbnA1 GLN 73 HA 0.09 0.05 0.32 -0.75 4.36 4.07 1xbnA1 GLN 73 HB2 0.27 0.01 0.09 -0.04 2.15 2.47 1xbnA1 GLN 73 HB3 0.37 0.10 0.13 -0.04 2.02 2.57 1xbnA1 GLN 73 HG2 0.17 0.04 0.02 -0.04 2.40 2.59 1xbnA1 GLN 73 HG3 0.05 -0.14 0.05 -0.04 2.39 2.31 1xbnA1 GLN 73 HE21 -0.03 0.02 -0.00 -0.04 6.97 6.91 1xbnA1 GLN 73 HE22 -0.05 0.03 -0.01 -0.04 7.69 7.62 1xbnA1 ASN 74 H 0.08 0.57 -0.47 -0.55 8.53 8.17 1xbnA1 ASN 74 HA -0.08 -0.06 -0.04 -0.75 4.76 3.82 1xbnA1 ASN 74 HB2 0.15 0.16 -0.10 -0.04 2.88 3.05 1xbnA1 ASN 74 HB3 0.17 0.02 -0.06 -0.04 2.79 2.88 1xbnA1 ASN 74 HD21 -0.88 -0.03 -0.05 -0.04 7.03 6.03 1xbnA1 ASN 74 HD22 -0.99 0.05 -0.08 -0.04 7.74 6.68 1xbnA1 ILE 75 H 0.11 0.42 -0.67 -0.55 8.25 7.56 1xbnA1 ILE 75 HA 0.46 0.06 0.52 -0.75 4.18 4.46 1xbnA1 ILE 75 HB 0.13 0.17 0.02 -0.04 1.89 2.17 1xbnA1 ILE 75 HG12 0.23 0.00 -0.01 -0.04 1.49 1.68 1xbnA1 ILE 75 HG13 0.16 -0.02 0.05 -0.04 1.21 1.36 1xbnA1 ILE 75 HG23 0.15 -0.01 -0.22 -0.04 0.93 0.81 1xbnA1 ILE 75 HD13 0.34 -0.05 -0.07 -0.04 0.88 1.06 1xbnA1 LYS 76 H 0.02 0.39 0.00 -0.55 8.42 8.27 1xbnA1 LYS 76 HA -0.15 0.12 0.75 -0.75 4.32 4.29 1xbnA1 LYS 76 HB2 -0.03 0.06 0.20 -0.04 1.87 2.06 1xbnA1 LYS 76 HB3 -0.06 -0.01 0.04 -0.04 1.79 1.72 1xbnA1 LYS 76 HG2 0.05 0.02 0.06 -0.04 1.46 1.56 1xbnA1 LYS 76 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 1xbnA1 LYS 76 HD2 0.08 -0.01 0.03 -0.04 1.69 1.74 1xbnA1 LYS 76 HD3 0.12 0.02 0.03 -0.04 1.68 1.80 1xbnA1 LYS 76 HE2 0.27 0.05 0.01 -0.04 2.99 3.29 1xbnA1 LYS 76 HE3 0.20 -0.00 -0.02 -0.04 2.99 3.12 1xbnA1 THR 77 H -0.13 0.43 -0.02 -0.55 8.28 8.02 1xbnA1 THR 77 HA -0.41 -0.00 0.29 -0.75 4.39 3.52 1xbnA1 THR 77 HB -0.35 0.15 -0.06 -0.04 4.32 4.03 1xbnA1 THR 77 HG23 -0.87 -0.02 -0.10 -0.04 1.22 0.19 1xbnA1 PHE 78 H 0.00 0.27 -0.62 -0.55 8.34 7.44 1xbnA1 PHE 78 HA 0.07 0.01 0.65 -0.75 4.62 4.59 1xbnA1 PHE 78 HB2 0.10 0.06 0.12 -0.04 3.15 3.39 1xbnA1 PHE 78 HB3 0.31 -0.02 -0.21 -0.04 3.06 3.10 1xbnA1 PHE 78 HD2 0.24 0.01 -0.05 -0.04 7.28 7.44 1xbnA1 PHE 78 HE2 0.27 -0.07 -0.06 -0.04 7.38 7.47 1xbnA1 PHE 78 HZ 0.35 -0.09 -0.04 -0.04 7.32 7.50 1xbnA1 SER 79 H -0.19 0.24 -0.26 -0.55 8.46 7.70 1xbnA1 SER 79 HA -1.15 -0.06 0.52 -0.75 4.49 3.05 1xbnA1 SER 79 HB2 -0.52 0.10 0.40 -0.04 3.95 3.90 1xbnA1 SER 79 HB3 -0.37 -0.06 -0.06 -0.04 3.93 3.40 1xbnA1 GLU 80 H -0.21 0.46 -0.23 -0.55 8.60 8.08 1xbnA1 GLU 80 HA -0.11 0.00 0.41 -0.75 4.29 3.84 1xbnA1 GLU 80 HB2 -0.32 0.00 0.09 -0.04 2.09 1.82 1xbnA1 GLU 80 HB3 -0.09 -0.06 -0.03 -0.04 1.99 1.77 1xbnA1 GLU 80 HG2 -0.08 -0.03 -0.05 -0.04 2.34 2.14 1xbnA1 GLU 80 HG3 -0.12 0.04 -0.12 -0.04 2.34 2.09 1xbnA1 TRP 81 H -0.19 0.25 -0.04 -0.55 7.97 7.44 1xbnA1 TRP 81 HA -0.50 -0.10 0.41 -0.75 4.62 3.68 1xbnA1 TRP 81 HB2 0.19 0.09 0.18 -0.04 3.23 3.65 1xbnA1 TRP 81 HB3 0.33 -0.06 0.10 -0.04 3.23 3.56 1xbnA1 TRP 81 HD1 -0.11 -0.02 -0.11 -0.04 7.22 6.93 1xbnA1 TRP 81 HE1 0.01 -0.02 -0.02 -0.04 10.20 10.12 1xbnA1 TRP 81 HE3 0.16 0.01 -0.01 -0.04 7.59 7.71 1xbnA1 TRP 81 HZ2 0.04 -0.01 -0.04 -0.04 7.44 7.39 1xbnA1 TRP 81 HZ3 0.02 -0.09 -0.11 -0.04 7.13 6.91 1xbnA1 TRP 81 HH2 0.03 0.03 -0.30 -0.04 7.19 6.91 1xbnA1 PHE 82 H -1.18 0.02 0.17 -0.55 8.34 6.79 1xbnA1 PHE 82 HA 0.12 0.04 0.44 -0.75 4.62 4.47 1xbnA1 PHE 82 HB2 0.20 -0.01 -0.03 -0.04 3.15 3.28 1xbnA1 PHE 82 HB3 0.11 -0.03 0.02 -0.04 3.06 3.11 1xbnA1 PHE 82 HD2 0.10 0.00 0.04 -0.04 7.28 7.39 1xbnA1 PHE 82 HE2 -0.12 -0.01 0.02 -0.04 7.38 7.24 1xbnA1 PHE 82 HZ -0.06 -0.01 0.01 -0.04 7.32 7.22 1xbnA1 PRO 83 HA 0.49 0.10 0.66 -0.51 4.44 5.18 1xbnA1 PRO 83 HB2 -0.03 -0.18 0.25 -0.04 2.28 2.28 1xbnA1 PRO 83 HB3 -0.24 0.35 0.12 -0.04 2.02 2.21 1xbnA1 PRO 83 HG2 0.00 -0.11 0.09 -0.04 2.03 1.97 1xbnA1 PRO 83 HG3 -0.08 0.31 0.05 -0.04 2.03 2.27 1xbnA1 PRO 83 HD2 0.07 -0.01 -0.05 -0.04 3.68 3.65 1xbnA1 PRO 83 HD3 -0.05 0.06 0.16 -0.04 3.65 3.77 1xbnA1 SER 84 H -0.10 0.24 -0.06 -0.55 8.46 8.00 1xbnA1 SER 84 HA -0.02 0.13 0.66 -0.75 4.49 4.52 1xbnA1 SER 84 HB2 -0.66 0.02 0.04 -0.04 3.95 3.31 1xbnA1 SER 84 HB3 -0.16 0.01 0.08 -0.04 3.93 3.82 1xbnA1 TYR 85 H -0.13 0.09 -0.04 -0.55 8.29 7.67 1xbnA1 TYR 85 HA 0.06 0.11 0.02 -0.75 4.56 3.99 1xbnA1 TYR 85 HB2 -0.23 0.05 -0.09 -0.04 3.06 2.74 1xbnA1 TYR 85 HB3 -0.06 0.01 0.02 -0.04 2.98 2.91 1xbnA1 TYR 85 HD2 0.10 0.05 0.02 -0.04 7.15 7.28 1xbnA1 TYR 85 HE2 0.06 0.12 0.02 -0.04 6.85 7.01 1xbnA1 PHE 86 H 0.51 0.05 -0.47 -0.55 8.34 7.88 1xbnA1 PHE 86 HA 0.26 0.08 0.42 -0.75 4.62 4.63 1xbnA1 PHE 86 HB2 -0.01 0.03 0.07 -0.04 3.15 3.20 1xbnA1 PHE 86 HB3 -0.14 0.01 -0.03 -0.04 3.06 2.87 1xbnA1 PHE 86 HD2 -0.44 -0.08 -0.06 -0.04 7.28 6.66 1xbnA1 PHE 86 HE2 -0.12 0.04 -0.06 -0.04 7.38 7.20 1xbnA1 PHE 86 HZ 0.04 -0.02 -0.16 -0.04 7.32 7.13 1xbnA1 ALA 87 H 0.26 0.14 -0.06 -0.55 8.40 8.19 1xbnA1 ALA 87 HA 0.16 -0.06 0.37 -0.75 4.34 4.06 1xbnA1 ALA 87 HB3 0.10 0.04 0.11 -0.04 1.41 1.62 1xbnA1 GLY 88 H 0.15 0.07 0.21 -0.55 8.43 8.31 1xbnA1 GLY 88 HA2 0.10 -0.06 0.31 -0.51 4.01 3.84 1xbnA1 GLY 88 HA3 0.09 0.06 0.22 -0.51 4.01 3.87 1xbnA1 ARG 89 H 0.26 0.51 0.00 -0.55 8.46 8.68 1xbnA1 ARG 89 HA 0.08 0.12 1.05 -0.75 4.34 4.83 1xbnA1 ARG 89 HB2 0.16 0.02 -0.01 -0.04 1.90 2.03 1xbnA1 ARG 89 HB3 0.06 -0.19 0.05 -0.04 1.80 1.68 1xbnA1 ARG 89 HG2 0.20 0.21 -0.27 -0.04 1.67 1.77 1xbnA1 ARG 89 HG3 0.21 0.05 -0.05 -0.04 1.67 1.85 1xbnA1 ARG 89 HD2 0.07 -0.15 -0.09 -0.04 3.22 3.01 1xbnA1 ARG 89 HD3 0.09 0.07 -0.34 -0.04 3.22 3.01 1xbnA1 ARG 90 H -0.02 0.06 0.12 -0.55 8.46 8.06 1xbnA1 ARG 90 HA -0.02 0.28 0.73 -0.75 4.34 4.58 1xbnA1 ARG 90 HB2 -0.11 -0.10 0.11 -0.04 1.90 1.76 1xbnA1 ARG 90 HB3 -0.10 -0.04 0.18 -0.04 1.80 1.80 1xbnA1 ARG 90 HG2 0.01 0.11 0.03 -0.04 1.67 1.77 1xbnA1 ARG 90 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 1xbnA1 ARG 90 HD2 -0.09 -0.03 0.04 -0.04 3.22 3.10 1xbnA1 ARG 90 HD3 -0.07 0.02 0.06 -0.04 3.22 3.19 1xbnA1 LEU 91 H -0.18 0.22 0.07 -0.55 8.37 7.94 1xbnA1 LEU 91 HA -0.76 0.14 0.22 -0.75 4.35 3.19 1xbnA1 LEU 91 HB2 0.00 0.11 0.05 -0.04 1.64 1.76 1xbnA1 LEU 91 HB3 0.10 -0.07 0.08 -0.04 1.64 1.71 1xbnA1 LEU 91 HG 0.27 -0.06 -0.23 -0.04 1.64 1.58 1xbnA1 LEU 91 HD13 0.07 0.01 -0.12 -0.04 0.93 0.85 1xbnA1 LEU 91 HD23 0.15 0.02 -0.08 -0.04 0.89 0.94 1xbnA1 VAL 92 H -0.20 0.10 -0.19 -0.55 8.24 7.40 1xbnA1 VAL 92 HA 0.02 0.06 0.14 -0.75 4.13 3.59 1xbnA1 VAL 92 HB -0.31 -0.01 0.09 -0.04 2.12 1.85 1xbnA1 VAL 92 HG13 -0.08 0.03 -0.30 -0.04 0.97 0.57 1xbnA1 VAL 92 HG23 -0.65 0.01 -0.03 -0.04 0.95 0.24 1xbnA1 ASN 93 H -0.09 0.11 -0.09 -0.55 8.53 7.91 1xbnA1 ASN 93 HA -0.00 0.02 0.39 -0.75 4.76 4.41 1xbnA1 ASN 93 HB2 0.01 0.10 -0.04 -0.04 2.88 2.91 1xbnA1 ASN 93 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 1xbnA1 ASN 93 HD21 -0.01 0.03 0.06 -0.04 7.03 7.06 1xbnA1 ASN 93 HD22 0.01 0.03 0.05 -0.04 7.74 7.79 1xbnA1 PHE 94 H 0.01 0.36 -0.53 -0.55 8.34 7.62 1xbnA1 PHE 94 HA -0.07 0.07 0.44 -0.75 4.62 4.30 1xbnA1 PHE 94 HB2 -0.22 0.07 -0.01 -0.04 3.15 2.95 1xbnA1 PHE 94 HB3 -0.33 0.20 0.10 -0.04 3.06 2.98 1xbnA1 PHE 94 HD2 -0.08 0.08 -0.14 -0.04 7.28 7.10 1xbnA1 PHE 94 HE2 -0.40 -0.04 -0.15 -0.04 7.38 6.75 1xbnA1 PHE 94 HZ -0.18 -0.01 -0.11 -0.04 7.32 6.98 1xbnA1 LEU 95 H 0.04 0.52 -0.03 -0.55 8.37 8.35 1xbnA1 LEU 95 HA -0.16 0.02 0.38 -0.75 4.35 3.84 1xbnA1 LEU 95 HB2 0.07 0.11 0.12 -0.04 1.64 1.91 1xbnA1 LEU 95 HB3 0.05 -0.07 0.02 -0.04 1.64 1.61 1xbnA1 LEU 95 HG 0.17 0.18 0.00 -0.04 1.64 1.95 1xbnA1 LEU 95 HD13 0.12 -0.03 -0.11 -0.04 0.93 0.88 1xbnA1 LEU 95 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1xbnA1 MET 96 H -0.04 0.39 -0.46 -0.55 8.47 7.82 1xbnA1 MET 96 HA 0.00 0.03 0.07 -0.75 4.52 3.87 1xbnA1 MET 96 HB2 0.01 0.10 0.11 -0.04 2.15 2.33 1xbnA1 MET 96 HB3 0.02 -0.03 0.10 -0.04 2.03 2.08 1xbnA1 MET 96 HG2 0.06 -0.07 -0.13 -0.04 2.63 2.45 1xbnA1 MET 96 HG3 0.05 0.25 -0.04 -0.04 2.56 2.78 1xbnA1 MET 96 HE3 0.05 0.00 -0.07 -0.04 2.10 2.03 1xbnA1 MET 97 H -0.14 0.40 -0.38 -0.55 8.47 7.81 1xbnA1 MET 97 HA -0.04 0.07 0.58 -0.75 4.52 4.37 1xbnA1 MET 97 HB2 -0.17 0.19 0.10 -0.04 2.15 2.22 1xbnA1 MET 97 HB3 -0.08 -0.09 0.03 -0.04 2.03 1.85 1xbnA1 MET 97 HG2 -0.01 -0.08 -0.00 -0.04 2.63 2.50 1xbnA1 MET 97 HG3 -0.03 0.16 0.02 -0.04 2.56 2.67 1xbnA1 MET 97 HE3 0.04 0.01 -0.02 -0.04 2.10 2.09 1xbnA1 MET 98 H -0.16 0.40 -0.32 -0.55 8.47 7.85 1xbnA1 MET 98 HA -0.20 0.01 0.12 -0.75 4.52 3.70 1xbnA1 MET 98 HB2 -0.19 0.28 0.19 -0.04 2.15 2.39 1xbnA1 MET 98 HB3 0.01 -0.03 0.02 -0.04 2.03 1.99 1xbnA1 MET 98 HG2 -0.01 -0.03 -0.02 -0.04 2.63 2.52 1xbnA1 MET 98 HG3 0.09 -0.07 0.04 -0.04 2.56 2.57 1xbnA1 MET 98 HE3 -0.48 -0.02 -0.07 -0.04 2.10 1.49 1xbnA1 ASP 99 H -0.01 0.24 -0.30 -0.55 8.40 7.78 1xbnA1 ASP 99 HA 0.06 0.11 0.73 -0.75 4.63 4.78 1xbnA1 ASP 99 HB2 0.01 0.03 -0.07 -0.04 2.71 2.64 1xbnA1 ASP 99 HB3 -0.00 0.08 0.07 -0.04 2.70 2.80 1xbnA1 GLU 100 H -0.02 0.21 -0.04 -0.55 8.60 8.20 1xbnA1 GLU 100 HA -0.01 -0.01 0.28 -0.75 4.29 3.80 1xbnA1 GLU 100 HB2 -0.01 0.05 -0.11 -0.04 2.09 1.97 1xbnA1 GLU 100 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.01 1xbnA1 GLU 100 HG2 -0.01 -0.03 0.11 -0.04 2.34 2.37 1xbnA1 GLU 100 HG3 -0.02 0.05 0.23 -0.04 2.34 2.55 1xbnA1 VAL 101 H -0.07 0.66 -0.38 -0.55 8.24 7.90 1xbnA1 VAL 101 HA -0.08 0.00 0.51 -0.75 4.13 3.80 1xbnA1 VAL 101 HB -0.26 0.08 -0.04 -0.04 2.12 1.87 1xbnA1 VAL 101 HG13 -0.53 -0.01 -0.21 -0.04 0.97 0.17 1xbnA1 VAL 101 HG23 -0.16 0.06 -0.12 -0.04 0.95 0.70 1xbnA1 HIS 102 H 0.03 0.66 0.00 -0.55 8.41 8.55 1xbnA1 HIS 102 HA -0.04 -0.01 0.54 -0.75 4.63 4.36 1xbnA1 HIS 102 HB2 -0.02 0.11 0.26 -0.04 3.26 3.58 1xbnA1 HIS 102 HB3 0.00 -0.03 0.10 -0.04 3.20 3.23 1xbnA1 HIS 102 HD2 0.05 -0.06 0.04 -0.04 6.97 6.95 1xbnA1 HIS 102 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.57 1xbnA1 LEU 103 H 0.03 0.37 -0.33 -0.55 8.37 7.89 1xbnA1 LEU 103 HA 0.03 0.08 0.24 -0.75 4.35 3.94 1xbnA1 LEU 103 HB2 0.00 0.09 0.15 -0.04 1.64 1.84 1xbnA1 LEU 103 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1xbnA1 LEU 103 HG 0.02 0.19 0.02 -0.04 1.64 1.83 1xbnA1 LEU 103 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.83 1xbnA1 LEU 103 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1xbnA1 GLN 104 H -0.01 0.55 0.05 -0.55 8.47 8.52 1xbnA1 GLN 104 HA 0.01 -0.04 0.43 -0.75 4.36 4.01 1xbnA1 GLN 104 HB2 -0.01 0.08 0.18 -0.04 2.15 2.37 1xbnA1 GLN 104 HB3 0.02 -0.04 -0.04 -0.04 2.02 1.91 1xbnA1 GLN 104 HG2 0.01 -0.08 0.10 -0.04 2.40 2.38 1xbnA1 GLN 104 HG3 -0.00 0.41 0.18 -0.04 2.39 2.94 1xbnA1 GLN 104 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1xbnA1 GLN 104 HE22 0.02 -0.03 0.02 -0.04 7.69 7.65 1xbnA1 LEU 105 H -0.03 0.56 -0.15 -0.55 8.37 8.20 1xbnA1 LEU 105 HA 0.01 -0.03 0.48 -0.75 4.35 4.05 1xbnA1 LEU 105 HB2 -0.09 0.05 0.13 -0.04 1.64 1.68 1xbnA1 LEU 105 HB3 -0.02 0.22 0.09 -0.04 1.64 1.89 1xbnA1 LEU 105 HG -0.01 -0.06 0.01 -0.04 1.64 1.54 1xbnA1 LEU 105 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.71 1xbnA1 LEU 105 HD23 0.02 -0.02 0.07 -0.04 0.89 0.91 1xbnA1 THR 106 H 0.02 0.43 -0.42 -0.55 8.28 7.76 1xbnA1 THR 106 HA 0.02 0.06 0.67 -0.75 4.39 4.39 1xbnA1 THR 106 HB 0.04 0.17 0.14 -0.04 4.32 4.63 1xbnA1 THR 106 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1xbnA1 LYS 107 H 0.01 0.35 0.01 -0.55 8.42 8.24 1xbnA1 LYS 107 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 1xbnA1 LYS 107 HB2 0.01 0.08 0.25 -0.04 1.87 2.17 1xbnA1 LYS 107 HB3 0.01 -0.19 0.22 -0.04 1.79 1.78 1xbnA1 LYS 107 HG2 0.01 -0.04 0.03 -0.04 1.46 1.42 1xbnA1 LYS 107 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1xbnA1 LYS 107 HD2 0.00 -0.00 -0.01 -0.04 1.69 1.64 1xbnA1 LYS 107 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 1xbnA1 LYS 107 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1xbnA1 LYS 107 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1xbnA1 MET 108 H 0.01 0.18 -0.06 -0.55 8.47 8.05 1xbnA1 MET 108 HA 0.00 0.07 0.27 -0.75 4.52 4.12 1xbnA1 MET 108 HB2 0.00 0.04 0.05 -0.04 2.15 2.21 1xbnA1 MET 108 HB3 0.00 -0.03 0.18 -0.04 2.03 2.14 1xbnA1 MET 108 HG2 0.00 0.00 -0.01 -0.04 2.63 2.59 1xbnA1 MET 108 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 1xbnA1 MET 108 HE3 -0.00 -0.00 0.03 -0.04 2.10 2.09 1xbnA1 ILE 109 H 0.01 0.44 -0.88 -0.55 8.25 7.27 1xbnA1 ILE 109 HA 0.01 0.04 0.69 -0.75 4.18 4.16 1xbnA1 ILE 109 HB 0.02 0.03 0.29 -0.04 1.89 2.19 1xbnA1 ILE 109 HG12 0.01 0.03 0.13 -0.04 1.49 1.62 1xbnA1 ILE 109 HG13 0.00 -0.08 -0.03 -0.04 1.21 1.07 1xbnA1 ILE 109 HG23 0.01 -0.02 0.10 -0.04 0.93 0.98 1xbnA1 ILE 109 HD13 0.01 -0.05 -0.16 -0.04 0.88 0.64 1xbnA1 LYS 110 H 0.01 0.20 0.03 -0.55 8.42 8.11 1xbnA1 LYS 110 HA 0.01 0.04 0.31 -0.75 4.32 3.92 1xbnA1 LYS 110 HB2 0.01 -0.02 0.09 -0.04 1.87 1.91 1xbnA1 LYS 110 HB3 0.01 -0.04 0.12 -0.04 1.79 1.83 1xbnA1 LYS 110 HG2 0.01 0.02 0.09 -0.04 1.46 1.53 1xbnA1 LYS 110 HG3 0.00 0.09 0.13 -0.04 1.46 1.64 1xbnA1 LYS 110 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 1xbnA1 LYS 110 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1xbnA1 LYS 110 HE2 0.00 0.01 0.04 -0.04 2.99 3.00 1xbnA1 LYS 110 HE3 0.00 0.03 0.06 -0.04 2.99 3.04 1xbnA1 GLY 111 H 0.01 0.09 0.17 -0.55 8.43 8.16 1xbnA1 GLY 111 HA2 0.01 -0.03 0.38 -0.51 4.01 3.86 1xbnA1 GLY 111 HA3 0.01 0.02 0.28 -0.51 4.01 3.81 1xbnA1 ALA 112 H 0.02 0.43 -0.36 -0.55 8.40 7.95 1xbnA1 ALA 112 HA 0.03 -0.05 0.33 -0.75 4.34 3.89 1xbnA1 ALA 112 HB3 0.03 0.00 0.13 -0.04 1.41 1.54 1xbnA1 THR 113 H 0.05 0.02 0.10 -0.55 8.28 7.90 1xbnA1 THR 113 HA 0.04 0.19 0.76 -0.75 4.39 4.63 1xbnA1 THR 113 HB 0.03 -0.05 0.16 -0.04 4.32 4.41 1xbnA1 THR 113 HG23 0.03 -0.04 0.14 -0.04 1.22 1.31 1xbnA1 PRO 114 HA 0.08 0.01 0.34 -0.51 4.44 4.35 1xbnA1 PRO 114 HB2 0.13 0.09 0.02 -0.04 2.28 2.48 1xbnA1 PRO 114 HB3 0.13 -0.04 0.07 -0.04 2.02 2.14 1xbnA1 PRO 114 HG2 0.05 0.03 -0.13 -0.04 2.03 1.94 1xbnA1 PRO 114 HG3 0.06 0.14 -0.05 -0.04 2.03 2.14 1xbnA1 PRO 114 HD2 0.04 0.11 0.04 -0.04 3.68 3.82 1xbnA1 PRO 114 HD3 0.04 0.17 -0.48 -0.04 3.65 3.35 1xbnA1 PRO 115 HA -0.11 0.17 0.51 -0.51 4.44 4.50 1xbnA1 PRO 115 HB2 -0.17 0.05 -0.02 -0.04 2.28 2.09 1xbnA1 PRO 115 HB3 -0.05 -0.07 0.05 -0.04 2.02 1.91 1xbnA1 PRO 115 HG2 -0.23 0.05 -0.14 -0.04 2.03 1.66 1xbnA1 PRO 115 HG3 0.05 -0.03 0.01 -0.04 2.03 2.02 1xbnA1 PRO 115 HD2 -0.12 0.12 0.14 -0.04 3.68 3.77 1xbnA1 PRO 115 HD3 0.05 0.06 0.22 -0.04 3.65 3.94 1xbnA1 ARG 116 H -0.22 0.39 0.40 -0.55 8.46 8.49 1xbnA1 ARG 116 HA -0.06 0.15 0.88 -0.75 4.34 4.55 1xbnA1 ARG 116 HB2 -0.16 0.13 0.22 -0.04 1.90 2.05 1xbnA1 ARG 116 HB3 -0.13 -0.04 0.12 -0.04 1.80 1.71 1xbnA1 ARG 116 HG2 -0.09 -0.04 0.05 -0.04 1.67 1.54 1xbnA1 ARG 116 HG3 -0.06 0.00 0.14 -0.04 1.67 1.71 1xbnA1 ARG 116 HD2 -0.07 0.10 -0.09 -0.04 3.22 3.12 1xbnA1 ARG 116 HD3 -0.15 0.01 -0.02 -0.04 3.22 3.02 1xbnA1 LEU 117 H -0.02 0.11 0.17 -0.55 8.37 8.09 1xbnA1 LEU 117 HA 0.01 0.34 0.88 -0.75 4.35 4.83 1xbnA1 LEU 117 HB2 0.03 -0.05 -0.07 -0.04 1.64 1.51 1xbnA1 LEU 117 HB3 0.09 0.01 0.06 -0.04 1.64 1.77 1xbnA1 LEU 117 HG -0.08 -0.03 -0.72 -0.04 1.64 0.78 1xbnA1 LEU 117 HD13 -0.15 0.02 -0.15 -0.04 0.93 0.62 1xbnA1 LEU 117 HD23 0.18 0.03 -0.10 -0.04 0.89 0.95 1xbnA1 ILE 118 H -0.02 0.20 -0.02 -0.55 8.25 7.86 1xbnA1 ILE 118 HA 0.01 -0.02 0.28 -0.75 4.18 3.70 1xbnA1 ILE 118 HB -0.02 0.03 0.13 -0.04 1.89 1.99 1xbnA1 ILE 118 HG12 -0.02 0.04 0.00 -0.04 1.49 1.47 1xbnA1 ILE 118 HG13 -0.01 0.01 0.05 -0.04 1.21 1.22 1xbnA1 ILE 118 HG23 0.00 0.01 -0.17 -0.04 0.93 0.73 1xbnA1 ILE 118 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.79 1xbnA1 ALA 119 H 0.03 0.14 0.27 -0.55 8.40 8.29 1xbnA1 ALA 119 HA 0.06 0.45 1.18 -0.75 4.34 5.28 1xbnA1 ALA 119 HB3 0.06 -0.01 -0.02 -0.04 1.41 1.40 1xbnA1 LYS 120 H 0.07 0.24 0.26 -0.55 8.42 8.43 1xbnA1 LYS 120 HA 0.01 0.16 0.83 -0.75 4.32 4.57 1xbnA1 LYS 120 HB2 0.01 0.05 0.04 -0.04 1.87 1.92 1xbnA1 LYS 120 HB3 0.02 -0.06 -0.40 -0.04 1.79 1.31 1xbnA1 LYS 120 HG2 0.02 -0.14 -0.07 -0.04 1.46 1.23 1xbnA1 LYS 120 HG3 -0.00 0.25 -0.21 -0.04 1.46 1.45 1xbnA1 LYS 120 HD2 0.01 -0.00 -0.07 -0.04 1.69 1.59 1xbnA1 LYS 120 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 1xbnA1 LYS 120 HE2 0.01 0.10 -0.06 -0.04 2.99 3.00 1xbnA1 LYS 120 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1xbnA1 PRO 121 HA 0.04 0.06 0.68 -0.51 4.44 4.72 1xbnA1 PRO 121 HB2 -0.44 -0.01 0.09 -0.04 2.28 1.88 1xbnA1 PRO 121 HB3 -1.33 0.04 0.10 -0.04 2.02 0.79 1xbnA1 PRO 121 HG2 -0.33 0.09 0.11 -0.04 2.03 1.86 1xbnA1 PRO 121 HG3 -0.21 0.03 0.08 -0.04 2.03 1.89 1xbnA1 PRO 121 HD2 -0.08 0.13 0.26 -0.04 3.68 3.94 1xbnA1 PRO 121 HD3 -0.01 0.15 0.17 -0.04 3.65 3.91 1xbnA1 VAL 122 H 0.07 0.70 0.34 -0.55 8.24 8.80 1xbnA1 VAL 122 HA -0.04 0.21 0.74 -0.75 4.13 4.30 1xbnA1 VAL 122 HB 0.02 -0.04 0.13 -0.04 2.12 2.19 1xbnA1 VAL 122 HG13 0.02 0.04 -0.15 -0.04 0.97 0.84 1xbnA1 VAL 122 HG23 0.06 -0.04 -0.30 -0.04 0.95 0.63 1xbnA1 ALA 123 H 0.01 0.34 0.17 -0.55 8.40 8.37 1xbnA1 ALA 123 HA -0.03 0.05 0.38 -0.75 4.34 3.99 1xbnA1 ALA 123 HB3 0.04 0.09 -0.01 -0.04 1.41 1.48 1xbnA1 LYS 124 H -0.06 0.19 0.12 -0.55 8.42 8.12 1xbnA1 LYS 124 HA 0.04 0.08 0.40 -0.75 4.32 4.08 1xbnA1 LYS 124 HB2 -0.05 -0.05 0.20 -0.04 1.87 1.93 1xbnA1 LYS 124 HB3 -0.07 0.09 0.17 -0.04 1.79 1.94 1xbnA1 LYS 124 HG2 -0.35 -0.03 0.05 -0.04 1.46 1.09 1xbnA1 LYS 124 HG3 -0.24 -0.03 0.11 -0.04 1.46 1.26 1xbnA1 LYS 124 HD2 -0.09 0.02 0.11 -0.04 1.69 1.69 1xbnA1 LYS 124 HD3 -0.18 -0.01 0.19 -0.04 1.68 1.64 1xbnA1 LYS 124 HE2 -0.04 0.04 0.07 -0.04 2.99 3.00 1xbnA1 LYS 124 HE3 -0.16 -0.05 0.08 -0.04 2.99 2.82 1xbnA1 ASP 125 H 0.05 0.08 -0.30 -0.55 8.40 7.68 1xbnA1 ASP 125 HA 0.02 0.05 0.89 -0.75 4.63 4.83 1xbnA1 ASP 125 HB2 0.12 0.19 0.19 -0.04 2.71 3.17 1xbnA1 ASP 125 HB3 0.04 0.00 -0.03 -0.04 2.70 2.67 1xbnA1 ALA 126 H 0.22 0.60 -0.21 -0.55 8.40 8.46 1xbnA1 ALA 126 HA 0.35 0.34 0.78 -0.75 4.34 5.04 1xbnA1 ALA 126 HB3 0.10 0.01 -0.10 -0.04 1.41 1.38 1xbnA1 ILE 127 H 0.32 0.40 0.28 -0.55 8.25 8.70 1xbnA1 ILE 127 HA 0.16 0.11 0.49 -0.75 4.18 4.18 1xbnA1 ILE 127 HB 0.17 -0.03 -0.02 -0.04 1.89 1.96 1xbnA1 ILE 127 HG12 0.22 -0.02 -0.05 -0.04 1.49 1.60 1xbnA1 ILE 127 HG13 0.13 0.03 -0.62 -0.04 1.21 0.71 1xbnA1 ILE 127 HG23 0.38 0.00 -0.07 -0.04 0.93 1.20 1xbnA1 ILE 127 HD13 0.17 -0.00 -0.14 -0.04 0.88 0.87 1xbnA1 GLU 128 H 0.08 0.45 0.27 -0.55 8.60 8.86 1xbnA1 GLU 128 HA 0.06 0.27 1.06 -0.75 4.29 4.92 1xbnA1 GLU 128 HB2 0.04 0.06 0.12 -0.04 2.09 2.27 1xbnA1 GLU 128 HB3 0.05 -0.01 -0.00 -0.04 1.99 1.98 1xbnA1 GLU 128 HG2 0.04 0.11 0.03 -0.04 2.34 2.47 1xbnA1 GLU 128 HG3 0.04 -0.05 -0.02 -0.04 2.34 2.27 1xbnA1 MET 129 H 0.10 0.52 0.32 -0.55 8.47 8.87 1xbnA1 MET 129 HA 0.10 0.39 1.08 -0.75 4.52 5.34 1xbnA1 MET 129 HB2 0.12 -0.06 -0.17 -0.04 2.15 2.00 1xbnA1 MET 129 HB3 0.31 -0.10 -0.14 -0.04 2.03 2.06 1xbnA1 MET 129 HG2 0.20 0.00 -0.36 -0.04 2.63 2.42 1xbnA1 MET 129 HG3 0.12 0.06 -0.19 -0.04 2.56 2.51 1xbnA1 MET 129 HE3 0.06 -0.02 -0.10 -0.04 2.10 2.00 1xbnA1 GLU 130 H 0.07 0.63 0.12 -0.55 8.60 8.87 1xbnA1 GLU 130 HA 0.04 0.27 1.14 -0.75 4.29 4.98 1xbnA1 GLU 130 HB2 0.02 -0.04 -0.17 -0.04 2.09 1.86 1xbnA1 GLU 130 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 1xbnA1 GLU 130 HG2 -0.05 0.05 -0.43 -0.04 2.34 1.87 1xbnA1 GLU 130 HG3 -0.01 0.00 -0.25 -0.04 2.34 2.05 1xbnA1 TYR 131 H -0.12 0.64 0.42 -0.55 8.29 8.68 1xbnA1 TYR 131 HA -0.30 0.33 0.77 -0.75 4.56 4.61 1xbnA1 TYR 131 HB2 -1.80 -0.00 0.05 -0.04 3.06 1.26 1xbnA1 TYR 131 HB3 -0.85 -0.01 0.23 -0.04 2.98 2.31 1xbnA1 TYR 131 HD2 -0.14 0.00 -0.06 -0.04 7.15 6.91 1xbnA1 TYR 131 HE2 -0.06 0.01 -0.07 -0.04 6.85 6.70 1xbnA1 VAL 132 H -0.44 0.40 0.39 -0.55 8.24 8.04 1xbnA1 VAL 132 HA -0.25 0.34 0.99 -0.75 4.13 4.46 1xbnA1 VAL 132 HB -0.22 -0.08 0.15 -0.04 2.12 1.93 1xbnA1 VAL 132 HG13 -0.17 -0.00 -0.26 -0.04 0.97 0.51 1xbnA1 VAL 132 HG23 -0.12 0.00 -0.28 -0.04 0.95 0.51 1xbnA1 SER 133 H -0.13 0.61 0.32 -0.55 8.46 8.71 1xbnA1 SER 133 HA 0.01 0.16 0.92 -0.75 4.49 4.82 1xbnA1 SER 133 HB2 -0.84 -0.09 -0.33 -0.04 3.95 2.65 1xbnA1 SER 133 HB3 -0.19 0.42 -0.00 -0.04 3.93 4.11 1xbnA1 LYS 134 H -0.02 0.20 0.20 -0.55 8.42 8.25 1xbnA1 LYS 134 HA -0.26 0.13 0.68 -0.75 4.32 4.12 1xbnA1 LYS 134 HB2 -0.23 0.02 0.20 -0.04 1.87 1.81 1xbnA1 LYS 134 HB3 -0.17 -0.01 0.10 -0.04 1.79 1.67 1xbnA1 LYS 134 HG2 -0.28 -0.03 0.09 -0.04 1.46 1.20 1xbnA1 LYS 134 HG3 -0.47 0.19 0.18 -0.04 1.46 1.32 1xbnA1 LYS 134 HD2 -1.94 -0.02 -0.09 -0.04 1.69 -0.40 1xbnA1 LYS 134 HD3 -0.53 -0.01 0.03 -0.04 1.68 1.14 1xbnA1 LYS 134 HE2 -0.52 0.02 -0.00 -0.04 2.99 2.46 1xbnA1 LYS 134 HE3 -0.25 -0.02 0.02 -0.04 2.99 2.70 1xbnA1 ARG 135 H -0.05 0.06 -0.03 -0.55 8.46 7.88 1xbnA1 ARG 135 HA -0.09 0.17 0.73 -0.75 4.34 4.39 1xbnA1 ARG 135 HB2 -0.03 -0.10 -0.14 -0.04 1.90 1.58 1xbnA1 ARG 135 HB3 -0.10 -0.04 0.04 -0.04 1.80 1.66 1xbnA1 ARG 135 HG2 -0.04 0.05 -0.01 -0.04 1.67 1.63 1xbnA1 ARG 135 HG3 -0.02 0.01 0.09 -0.04 1.67 1.71 1xbnA1 ARG 135 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1xbnA1 ARG 135 HD3 -0.00 0.01 0.02 -0.04 3.22 3.20 1xbnA1 LYS 136 H -0.19 0.15 0.02 -0.55 8.42 7.85 1xbnA1 LYS 136 HA -0.22 0.34 0.75 -0.75 4.32 4.45 1xbnA1 LYS 136 HB2 -0.42 -0.06 0.25 -0.04 1.87 1.61 1xbnA1 LYS 136 HB3 -0.97 0.01 0.10 -0.04 1.79 0.89 1xbnA1 LYS 136 HG2 -0.16 0.15 -0.24 -0.04 1.46 1.16 1xbnA1 LYS 136 HG3 -0.16 0.00 0.02 -0.04 1.46 1.28 1xbnA1 LYS 136 HD2 -0.16 -0.06 0.03 -0.04 1.69 1.46 1xbnA1 LYS 136 HD3 -0.07 0.03 -0.02 -0.04 1.68 1.59 1xbnA1 LYS 136 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.87 1xbnA1 LYS 136 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1xbnA1 MET 137 H -0.03 0.32 -0.26 -0.55 8.47 7.95 1xbnA1 MET 137 HA -0.42 0.10 0.51 -0.75 4.52 3.96 1xbnA1 MET 137 HB2 -0.16 0.10 0.11 -0.04 2.15 2.16 1xbnA1 MET 137 HB3 -0.47 -0.08 0.10 -0.04 2.03 1.54 1xbnA1 MET 137 HG2 -0.47 -0.01 -0.15 -0.04 2.63 1.96 1xbnA1 MET 137 HG3 -0.17 0.02 -0.14 -0.04 2.56 2.23 1xbnA1 MET 137 HE3 -1.86 -0.01 -0.04 -0.04 2.10 0.15 1xbnA1 TYR 138 H -0.23 0.51 0.08 -0.55 8.29 8.10 1xbnA1 TYR 138 HA -0.30 0.08 -0.15 -0.75 4.56 3.44 1xbnA1 TYR 138 HB2 -0.06 -0.02 0.12 -0.04 3.06 3.07 1xbnA1 TYR 138 HB3 -0.02 0.03 -0.01 -0.04 2.98 2.94 1xbnA1 TYR 138 HD2 -0.15 -0.02 -0.09 -0.04 7.15 6.84 1xbnA1 TYR 138 HE2 0.11 0.04 -0.11 -0.04 6.85 6.85 1xbnA1 ASP 139 H -0.01 0.06 -0.18 -0.55 8.40 7.72 1xbnA1 ASP 139 HA 0.06 0.11 0.28 -0.75 4.63 4.34 1xbnA1 ASP 139 HB2 0.09 -0.06 0.00 -0.04 2.71 2.70 1xbnA1 ASP 139 HB3 0.13 0.07 -0.07 -0.04 2.70 2.80 1xbnA1 TYR 140 H -0.06 0.04 -0.26 -0.55 8.29 7.46 1xbnA1 TYR 140 HA 0.01 0.19 0.50 -0.75 4.56 4.50 1xbnA1 TYR 140 HB2 -0.50 -0.04 0.04 -0.04 3.06 2.51 1xbnA1 TYR 140 HB3 -0.36 0.03 0.09 -0.04 2.98 2.70 1xbnA1 TYR 140 HD2 -0.05 0.03 0.00 -0.04 7.15 7.10 1xbnA1 TYR 140 HE2 0.18 0.03 -0.13 -0.04 6.85 6.89 1xbnA1 PHE 141 H 0.01 0.49 -0.16 -0.55 8.34 8.13 1xbnA1 PHE 141 HA -0.21 0.01 0.28 -0.75 4.62 3.95 1xbnA1 PHE 141 HB2 -0.47 -0.03 0.01 -0.04 3.15 2.62 1xbnA1 PHE 141 HB3 -0.30 0.13 0.07 -0.04 3.06 2.91 1xbnA1 PHE 141 HD2 -0.07 0.02 -0.07 -0.04 7.28 7.11 1xbnA1 PHE 141 HE2 0.01 0.01 -0.15 -0.04 7.38 7.21 1xbnA1 PHE 141 HZ 0.03 0.05 -0.21 -0.04 7.32 7.15 1xbnA1 LEU 142 H 0.01 0.61 -0.08 -0.55 8.37 8.38 1xbnA1 LEU 142 HA -0.38 -0.00 0.25 -0.75 4.35 3.46 1xbnA1 LEU 142 HB2 -0.02 0.06 0.14 -0.04 1.64 1.78 1xbnA1 LEU 142 HB3 -0.07 -0.03 -0.08 -0.04 1.64 1.42 1xbnA1 LEU 142 HG -0.05 -0.01 -0.05 -0.04 1.64 1.49 1xbnA1 LEU 142 HD13 -0.10 -0.02 -0.10 -0.04 0.93 0.68 1xbnA1 LEU 142 HD23 0.03 0.04 -0.10 -0.04 0.89 0.83 1xbnA1 GLY 143 H -0.07 0.48 -0.27 -0.55 8.43 8.02 1xbnA1 GLY 143 HA2 -0.03 -0.04 0.31 -0.51 4.01 3.74 1xbnA1 GLY 143 HA3 -0.02 0.17 0.32 -0.51 4.01 3.97 1xbnA1 LEU 144 H -0.19 0.49 -0.23 -0.55 8.37 7.89 1xbnA1 LEU 144 HA 0.02 0.24 0.33 -0.75 4.35 4.18 1xbnA1 LEU 144 HB2 -0.14 0.06 0.12 -0.04 1.64 1.64 1xbnA1 LEU 144 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 1xbnA1 LEU 144 HG -0.58 0.04 0.01 -0.04 1.64 1.08 1xbnA1 LEU 144 HD13 -0.51 -0.03 -0.15 -0.04 0.93 0.20 1xbnA1 LEU 144 HD23 0.16 0.06 -0.04 -0.04 0.89 1.03 1xbnA1 ILE 145 H -0.20 0.41 -0.11 -0.55 8.25 7.80 1xbnA1 ILE 145 HA -0.01 0.01 0.41 -0.75 4.18 3.83 1xbnA1 ILE 145 HB -0.25 0.22 0.08 -0.04 1.89 1.90 1xbnA1 ILE 145 HG12 -0.21 -0.03 -0.04 -0.04 1.49 1.17 1xbnA1 ILE 145 HG13 -0.49 0.13 0.03 -0.04 1.21 0.84 1xbnA1 ILE 145 HG23 -0.14 -0.02 -0.21 -0.04 0.93 0.52 1xbnA1 ILE 145 HD13 -0.73 -0.03 -0.13 -0.04 0.88 -0.04 1xbnA1 GLU 146 H -0.07 0.53 -0.17 -0.55 8.60 8.35 1xbnA1 GLU 146 HA -0.02 -0.00 0.60 -0.75 4.29 4.11 1xbnA1 GLU 146 HB2 -0.00 0.06 0.10 -0.04 2.09 2.21 1xbnA1 GLU 146 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1xbnA1 GLU 146 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.20 1xbnA1 GLU 146 HG3 -0.07 0.09 0.03 -0.04 2.34 2.36 1xbnA1 GLY 147 H 0.03 1.21 0.07 -0.55 8.43 9.19 1xbnA1 GLY 147 HA2 0.08 -0.09 0.39 -0.51 4.01 3.89 1xbnA1 GLY 147 HA3 0.10 0.19 0.48 -0.51 4.01 4.26 1xbnA1 SER 148 H 0.13 0.57 -0.39 -0.55 8.46 8.22 1xbnA1 SER 148 HA 0.28 0.01 0.47 -0.75 4.49 4.49 1xbnA1 SER 148 HB2 0.17 0.14 0.14 -0.04 3.95 4.36 1xbnA1 SER 148 HB3 0.30 -0.08 -0.07 -0.04 3.93 4.03 1xbnA1 SER 149 H 0.10 0.51 0.03 -0.55 8.46 8.56 1xbnA1 SER 149 HA 0.13 -0.02 0.44 -0.75 4.49 4.29 1xbnA1 SER 149 HB2 0.00 -0.04 0.16 -0.04 3.95 4.03 1xbnA1 SER 149 HB3 0.03 0.15 0.19 -0.04 3.93 4.25 1xbnA1 LYS 150 H 0.11 0.42 -0.56 -0.55 8.42 7.83 1xbnA1 LYS 150 HA 0.04 0.00 0.36 -0.75 4.32 3.97 1xbnA1 LYS 150 HB2 0.07 0.12 0.09 -0.04 1.87 2.11 1xbnA1 LYS 150 HB3 0.06 0.01 -0.06 -0.04 1.79 1.75 1xbnA1 LYS 150 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.38 1xbnA1 LYS 150 HG3 0.02 -0.02 0.00 -0.04 1.46 1.41 1xbnA1 LYS 150 HD2 0.02 -0.04 -0.07 -0.04 1.69 1.55 1xbnA1 LYS 150 HD3 0.03 -0.03 -0.18 -0.04 1.68 1.46 1xbnA1 LYS 150 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.87 1xbnA1 LYS 150 HE3 0.02 -0.05 -0.06 -0.04 2.99 2.86 1xbnA1 PHE 151 H 0.22 0.51 0.08 -0.55 8.34 8.60 1xbnA1 PHE 151 HA -0.08 0.02 0.45 -0.75 4.62 4.25 1xbnA1 PHE 151 HB2 -0.08 -0.03 0.07 -0.04 3.15 3.08 1xbnA1 PHE 151 HB3 -0.09 0.05 0.11 -0.04 3.06 3.09 1xbnA1 PHE 151 HD2 -0.82 -0.01 -0.18 -0.04 7.28 6.22 1xbnA1 PHE 151 HE2 -0.52 -0.01 -0.05 -0.04 7.38 6.76 1xbnA1 PHE 151 HZ -0.24 -0.03 -0.03 -0.04 7.32 6.98 1xbnA1 PHE 152 H 0.32 0.54 -0.23 -0.55 8.34 8.42 1xbnA1 PHE 152 HA -0.15 0.15 0.74 -0.75 4.62 4.60 1xbnA1 PHE 152 HB2 0.09 0.09 -0.06 -0.04 3.15 3.23 1xbnA1 PHE 152 HB3 0.05 -0.12 -0.02 -0.04 3.06 2.92 1xbnA1 PHE 152 HD2 0.08 0.07 -0.02 -0.04 7.28 7.37 1xbnA1 PHE 152 HE2 -0.47 0.11 -0.05 -0.04 7.38 6.93 1xbnA1 PHE 152 HZ -0.32 0.02 -0.07 -0.04 7.32 6.90 1xbnA1 LYS 153 H 0.04 0.19 -0.60 -0.55 8.42 7.51 1xbnA1 LYS 153 HA 0.02 0.04 0.37 -0.75 4.32 4.00 1xbnA1 LYS 153 HB2 -0.03 0.12 -0.22 -0.04 1.87 1.69 1xbnA1 LYS 153 HB3 -0.02 -0.11 0.15 -0.04 1.79 1.77 1xbnA1 LYS 153 HG2 -0.06 -0.02 0.04 -0.04 1.46 1.38 1xbnA1 LYS 153 HG3 -0.14 0.15 -0.18 -0.04 1.46 1.25 1xbnA1 LYS 153 HD2 -0.14 0.02 -0.04 -0.04 1.69 1.49 1xbnA1 LYS 153 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 1xbnA1 LYS 153 HE2 -0.05 -0.00 0.01 -0.04 2.99 2.91 1xbnA1 LYS 153 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.85 1xbnA1 GLU 154 H 0.09 0.53 0.03 -0.55 8.60 8.71 1xbnA1 GLU 154 HA 0.06 0.06 0.61 -0.75 4.29 4.26 1xbnA1 GLU 154 HB2 0.14 -0.06 0.06 -0.04 2.09 2.19 1xbnA1 GLU 154 HB3 0.14 -0.04 0.06 -0.04 1.99 2.11 1xbnA1 GLU 154 HG2 0.05 0.09 0.10 -0.04 2.34 2.55 1xbnA1 GLU 154 HG3 0.11 0.27 -0.39 -0.04 2.34 2.29 1xbnA1 GLU 155 H 0.04 0.10 0.11 -0.55 8.60 8.30 1xbnA1 GLU 155 HA 0.00 0.08 0.42 -0.75 4.29 4.03 1xbnA1 GLU 155 HB2 0.01 -0.06 0.14 -0.04 2.09 2.14 1xbnA1 GLU 155 HB3 -0.00 0.06 0.07 -0.04 1.99 2.07 1xbnA1 GLU 155 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 1xbnA1 GLU 155 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 1xbnA1 ILE 156 H -0.05 0.21 0.26 -0.55 8.25 8.13 1xbnA1 ILE 156 HA -0.14 0.24 0.81 -0.75 4.18 4.33 1xbnA1 ILE 156 HB -0.34 0.01 0.03 -0.04 1.89 1.55 1xbnA1 ILE 156 HG12 -0.09 -0.01 0.04 -0.04 1.49 1.39 1xbnA1 ILE 156 HG13 -0.12 -0.06 -0.23 -0.04 1.21 0.77 1xbnA1 ILE 156 HG23 -0.46 0.02 -0.30 -0.04 0.93 0.15 1xbnA1 ILE 156 HD13 -0.15 -0.00 -0.13 -0.04 0.88 0.55 1xbnA1 SER 157 H -0.14 0.60 0.37 -0.55 8.46 8.74 1xbnA1 SER 157 HA -0.06 0.07 0.59 -0.75 4.49 4.34 1xbnA1 SER 157 HB2 -0.04 0.01 0.09 -0.04 3.95 3.97 1xbnA1 SER 157 HB3 -0.04 0.05 0.04 -0.04 3.93 3.94 1xbnA1 VAL 158 H -0.06 0.21 0.15 -0.55 8.24 8.00 1xbnA1 VAL 158 HA -0.08 0.35 1.20 -0.75 4.13 4.85 1xbnA1 VAL 158 HB -0.07 -0.02 0.02 -0.04 2.12 2.01 1xbnA1 VAL 158 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.59 1xbnA1 VAL 158 HG23 -0.13 -0.00 -0.20 -0.04 0.95 0.58 1xbnA1 GLU 159 H -0.03 0.47 0.34 -0.55 8.60 8.83 1xbnA1 GLU 159 HA -0.02 0.14 0.94 -0.75 4.29 4.60 1xbnA1 GLU 159 HB2 -0.01 0.05 -0.03 -0.04 2.09 2.06 1xbnA1 GLU 159 HB3 -0.02 0.00 -0.32 -0.04 1.99 1.61 1xbnA1 GLU 159 HG2 -0.01 0.15 0.11 -0.04 2.34 2.55 1xbnA1 GLU 159 HG3 -0.00 -0.03 -0.23 -0.04 2.34 2.04 1xbnA1 GLU 160 H -0.01 0.17 0.19 -0.55 8.60 8.40 1xbnA1 GLU 160 HA -0.00 0.11 0.70 -0.75 4.29 4.35 1xbnA1 GLU 160 HB2 -0.03 -0.03 0.06 -0.04 2.09 2.05 1xbnA1 GLU 160 HB3 -0.02 -0.00 0.14 -0.04 1.99 2.06 1xbnA1 GLU 160 HG2 -0.03 0.02 -0.44 -0.04 2.34 1.85 1xbnA1 GLU 160 HG3 -0.04 0.12 0.05 -0.04 2.34 2.43 1xbnA1 VAL 161 H 0.01 0.67 0.52 -0.55 8.24 8.89 1xbnA1 VAL 161 HA 0.00 0.15 0.81 -0.75 4.13 4.34 1xbnA1 VAL 161 HB 0.01 0.00 0.01 -0.04 2.12 2.10 1xbnA1 VAL 161 HG13 0.01 -0.01 -0.17 -0.04 0.97 0.76 1xbnA1 VAL 161 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 1xbnA1 GLU 162 H -0.01 0.37 0.35 -0.55 8.60 8.77 1xbnA1 GLU 162 HA -0.01 0.09 0.31 -0.75 4.29 3.93 1xbnA1 GLU 162 HB2 -0.00 0.01 0.21 -0.04 2.09 2.26 1xbnA1 GLU 162 HB3 0.00 0.15 -0.15 -0.04 1.99 1.95 1xbnA1 GLU 162 HG2 0.00 -0.11 -0.09 -0.04 2.34 2.10 1xbnA1 GLU 162 HG3 -0.00 0.02 -0.20 -0.04 2.34 2.12 1xbnA1 ARG 163 H -0.01 0.36 0.27 -0.55 8.46 8.52 1xbnA1 ARG 163 HA -0.02 0.17 0.52 -0.75 4.34 4.25 1xbnA1 ARG 163 HB2 -0.08 0.12 0.34 -0.04 1.90 2.24 1xbnA1 ARG 163 HB3 -0.10 -0.02 0.03 -0.04 1.80 1.67 1xbnA1 ARG 163 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.53 1xbnA1 ARG 163 HG3 0.01 0.02 -0.14 -0.04 1.67 1.52 1xbnA1 ARG 163 HD2 -0.04 -0.01 -0.07 -0.04 3.22 3.05 1xbnA1 ARG 163 HD3 -0.00 -0.00 -0.04 -0.04 3.22 3.13 1xbnA1 GLY 164 H 0.05 0.54 0.40 -0.55 8.43 8.87 1xbnA1 GLY 164 HA2 0.03 0.08 0.53 -0.51 4.01 4.14 1xbnA1 GLY 164 HA3 0.02 0.06 0.29 -0.51 4.01 3.87 1xbnA1 GLU 165 H 0.03 0.29 0.20 -0.55 8.60 8.58 1xbnA1 GLU 165 HA 0.06 0.37 0.83 -0.75 4.29 4.79 1xbnA1 GLU 165 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 1xbnA1 GLU 165 HB3 0.03 -0.03 -0.10 -0.04 1.99 1.85 1xbnA1 GLU 165 HG2 0.03 0.05 -0.08 -0.04 2.34 2.30 1xbnA1 GLU 165 HG3 0.05 0.03 -0.52 -0.04 2.34 1.86 1xbnA1 LYS 166 H 0.09 0.60 0.19 -0.55 8.42 8.75 1xbnA1 LYS 166 HA 0.04 0.15 0.92 -0.75 4.32 4.68 1xbnA1 LYS 166 HB2 0.02 0.01 -0.26 -0.04 1.87 1.61 1xbnA1 LYS 166 HB3 0.03 0.02 -0.05 -0.04 1.79 1.76 1xbnA1 LYS 166 HG2 0.02 0.00 -0.11 -0.04 1.46 1.34 1xbnA1 LYS 166 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1xbnA1 LYS 166 HD2 -0.01 -0.01 -0.11 -0.04 1.69 1.53 1xbnA1 LYS 166 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.52 1xbnA1 LYS 166 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1xbnA1 LYS 166 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 1xbnA1 ASP 167 H 0.05 0.18 0.13 -0.55 8.40 8.21 1xbnA1 ASP 167 HA 0.06 0.05 0.34 -0.75 4.63 4.32 1xbnA1 ASP 167 HB2 0.14 0.10 -0.09 -0.04 2.71 2.83 1xbnA1 ASP 167 HB3 0.11 0.04 0.19 -0.04 2.70 3.00 1xbnA1 GLY 168 H 0.05 0.03 -0.45 -0.55 8.43 7.51 1xbnA1 GLY 168 HA2 -0.06 -0.03 0.22 -0.51 4.01 3.64 1xbnA1 GLY 168 HA3 -0.10 0.15 0.51 -0.51 4.01 4.06 1xbnA1 PHE 169 H 0.23 0.59 -0.21 -0.55 8.34 8.41 1xbnA1 PHE 169 HA -0.05 0.20 0.70 -0.75 4.62 4.72 1xbnA1 PHE 169 HB2 -0.05 0.08 -0.09 -0.04 3.15 3.05 1xbnA1 PHE 169 HB3 -0.08 -0.03 -0.26 -0.04 3.06 2.65 1xbnA1 PHE 169 HD2 -0.07 0.00 -0.20 -0.04 7.28 6.97 1xbnA1 PHE 169 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 1xbnA1 PHE 169 HZ -0.04 0.01 -0.03 -0.04 7.32 7.23 1xbnA1 SER 170 H 0.04 0.63 0.25 -0.55 8.46 8.84 1xbnA1 SER 170 HA 0.08 0.18 0.74 -0.75 4.49 4.74 1xbnA1 SER 170 HB2 0.01 0.24 0.11 -0.04 3.95 4.27 1xbnA1 SER 170 HB3 0.18 -0.07 -0.07 -0.04 3.93 3.92 1xbnA1 ARG 171 H 0.11 0.60 0.38 -0.55 8.46 8.99 1xbnA1 ARG 171 HA 0.04 0.39 1.26 -0.75 4.34 5.28 1xbnA1 ARG 171 HB2 0.03 -0.13 -0.15 -0.04 1.90 1.60 1xbnA1 ARG 171 HB3 0.00 0.03 -0.24 -0.04 1.80 1.55 1xbnA1 ARG 171 HG2 -0.02 0.06 -0.23 -0.04 1.67 1.44 1xbnA1 ARG 171 HG3 0.04 -0.04 -0.43 -0.04 1.67 1.20 1xbnA1 ARG 171 HD2 0.02 -0.08 -0.28 -0.04 3.22 2.84 1xbnA1 ARG 171 HD3 -0.00 0.01 -0.23 -0.04 3.22 2.96 1xbnA1 LEU 172 H 0.04 0.63 0.31 -0.55 8.37 8.80 1xbnA1 LEU 172 HA -0.08 0.21 1.14 -0.75 4.35 4.87 1xbnA1 LEU 172 HB2 -0.50 -0.01 -0.15 -0.04 1.64 0.93 1xbnA1 LEU 172 HB3 -0.07 -0.04 0.14 -0.04 1.64 1.62 1xbnA1 LEU 172 HG -0.03 0.04 -0.22 -0.04 1.64 1.39 1xbnA1 LEU 172 HD13 -0.28 0.04 0.07 -0.04 0.93 0.73 1xbnA1 LEU 172 HD23 -0.24 -0.03 -0.06 -0.04 0.89 0.52 1xbnA1 LYS 173 H -0.02 0.68 0.36 -0.55 8.42 8.89 1xbnA1 LYS 173 HA 0.06 0.32 1.12 -0.75 4.32 5.06 1xbnA1 LYS 173 HB2 0.01 -0.01 -0.08 -0.04 1.87 1.74 1xbnA1 LYS 173 HB3 0.01 -0.15 0.15 -0.04 1.79 1.76 1xbnA1 LYS 173 HG2 0.04 0.07 -0.21 -0.04 1.46 1.32 1xbnA1 LYS 173 HG3 0.03 0.02 -0.17 -0.04 1.46 1.31 1xbnA1 LYS 173 HD2 0.02 -0.05 -0.13 -0.04 1.69 1.49 1xbnA1 LYS 173 HD3 0.02 0.03 -0.12 -0.04 1.68 1.57 1xbnA1 LYS 173 HE2 0.01 0.03 -0.14 -0.04 2.99 2.85 1xbnA1 LYS 173 HE3 0.01 -0.04 -0.14 -0.04 2.99 2.77 1xbnA1 VAL 174 H 0.13 0.73 0.38 -0.55 8.24 8.92 1xbnA1 VAL 174 HA 0.04 0.11 1.19 -0.75 4.13 4.72 1xbnA1 VAL 174 HB 0.01 0.03 0.06 -0.04 2.12 2.18 1xbnA1 VAL 174 HG13 0.11 -0.03 -0.28 -0.04 0.97 0.72 1xbnA1 VAL 174 HG23 0.12 0.03 -0.03 -0.04 0.95 1.03 1xbnA1 ARG 175 H 0.01 0.83 0.39 -0.55 8.46 9.14 1xbnA1 ARG 175 HA 0.03 0.21 1.05 -0.75 4.34 4.88 1xbnA1 ARG 175 HB2 0.02 -0.02 0.02 -0.04 1.90 1.87 1xbnA1 ARG 175 HB3 0.00 -0.05 0.13 -0.04 1.80 1.85 1xbnA1 ARG 175 HG2 0.02 0.01 -0.17 -0.04 1.67 1.49 1xbnA1 ARG 175 HG3 0.03 0.04 0.01 -0.04 1.67 1.72 1xbnA1 ARG 175 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 1xbnA1 ARG 175 HD3 0.01 -0.02 -0.08 -0.04 3.22 3.09 1xbnA1 ILE 176 H 0.02 0.77 0.28 -0.55 8.25 8.77 1xbnA1 ILE 176 HA -0.13 0.26 1.09 -0.75 4.18 4.64 1xbnA1 ILE 176 HB -0.04 -0.07 0.13 -0.04 1.89 1.87 1xbnA1 ILE 176 HG12 -0.10 0.02 -0.22 -0.04 1.49 1.15 1xbnA1 ILE 176 HG13 -0.01 -0.04 -0.35 -0.04 1.21 0.76 1xbnA1 ILE 176 HG23 -0.44 0.00 -0.14 -0.04 0.93 0.31 1xbnA1 ILE 176 HD13 -0.06 0.00 -0.15 -0.04 0.88 0.63 1xbnA1 LYS 177 H -0.15 0.75 0.38 -0.55 8.42 8.84 1xbnA1 LYS 177 HA 0.03 0.29 1.09 -0.75 4.32 4.98 1xbnA1 LYS 177 HB2 -0.01 -0.04 -0.04 -0.04 1.87 1.73 1xbnA1 LYS 177 HB3 -0.05 -0.09 0.12 -0.04 1.79 1.74 1xbnA1 LYS 177 HG2 0.01 0.06 -0.35 -0.04 1.46 1.14 1xbnA1 LYS 177 HG3 0.05 0.09 0.01 -0.04 1.46 1.57 1xbnA1 LYS 177 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.55 1xbnA1 LYS 177 HD3 -0.00 -0.05 -0.08 -0.04 1.68 1.51 1xbnA1 LYS 177 HE2 0.03 0.07 -0.05 -0.04 2.99 2.99 1xbnA1 LYS 177 HE3 0.02 -0.05 -0.05 -0.04 2.99 2.87 1xbnA1 PHE 178 H 0.26 0.85 0.30 -0.55 8.34 9.20 1xbnA1 PHE 178 HA -0.02 0.18 0.72 -0.75 4.62 4.74 1xbnA1 PHE 178 HB2 -0.06 -0.10 -0.04 -0.04 3.15 2.91 1xbnA1 PHE 178 HB3 -0.06 0.07 -0.03 -0.04 3.06 3.00 1xbnA1 PHE 178 HD2 -0.04 0.08 -0.24 -0.04 7.28 7.05 1xbnA1 PHE 178 HE2 -0.04 -0.07 -0.13 -0.04 7.38 7.10 1xbnA1 PHE 178 HZ -0.04 -0.01 -0.15 -0.04 7.32 7.07 1xbnA1 LYS 179 H 0.07 0.57 0.21 -0.55 8.42 8.72 1xbnA1 LYS 179 HA 0.03 0.03 0.52 -0.75 4.32 4.15 1xbnA1 LYS 179 HB2 0.02 -0.01 0.03 -0.04 1.87 1.86 1xbnA1 LYS 179 HB3 0.02 -0.00 0.06 -0.04 1.79 1.83 1xbnA1 LYS 179 HG2 0.04 0.05 0.04 -0.04 1.46 1.55 1xbnA1 LYS 179 HG3 0.04 -0.16 0.14 -0.04 1.46 1.43 1xbnA1 LYS 179 HD2 0.11 0.32 0.06 -0.04 1.69 2.15 1xbnA1 LYS 179 HD3 0.17 -0.20 0.22 -0.04 1.68 1.82 1xbnA1 LYS 179 HE2 0.04 0.02 0.12 -0.04 2.99 3.13 1xbnA1 LYS 179 HE3 0.08 -0.02 0.10 -0.04 2.99 3.11 1xbnA1 ASN 180 H 0.07 0.13 -0.05 -0.55 8.53 8.13 1xbnA1 ASN 180 HA 0.00 0.18 0.78 -0.75 4.76 4.97 1xbnA1 ASN 180 HB2 -0.01 -0.01 0.09 -0.04 2.88 2.91 1xbnA1 ASN 180 HB3 -0.02 0.05 0.02 -0.04 2.79 2.79 1xbnA1 ASN 180 HD21 0.00 -0.02 -0.06 -0.04 7.03 6.91 1xbnA1 ASN 180 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 1xbnA1 PRO 181 HA -0.07 -0.05 0.10 -0.51 4.44 3.92 1xbnA1 PRO 181 HB2 -0.08 0.11 0.01 -0.04 2.28 2.28 1xbnA1 PRO 181 HB3 -0.04 -0.09 -0.06 -0.04 2.02 1.78 1xbnA1 PRO 181 HG2 -0.05 0.04 0.05 -0.04 2.03 2.02 1xbnA1 PRO 181 HG3 -0.03 0.02 0.07 -0.04 2.03 2.04 1xbnA1 PRO 181 HD2 -0.02 0.08 0.17 -0.04 3.68 3.87 1xbnA1 PRO 181 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 1xbnA1 VAL 182 H -0.35 0.34 0.36 -0.55 8.24 8.05 1xbnA1 VAL 182 HA -0.35 0.25 1.08 -0.75 4.13 4.35 1xbnA1 VAL 182 HB -0.84 -0.10 0.15 -0.04 2.12 1.30 1xbnA1 VAL 182 HG13 -0.71 0.01 0.01 -0.04 0.97 0.24 1xbnA1 VAL 182 HG23 -1.25 -0.01 -0.01 -0.04 0.95 -0.36 1xbnA1 PHE 183 H -0.18 0.41 0.32 -0.55 8.34 8.34 1xbnA1 PHE 183 HA -0.13 -0.06 1.02 -0.75 4.62 4.69 1xbnA1 PHE 183 HB2 -0.18 -0.08 -0.08 -0.04 3.15 2.77 1xbnA1 PHE 183 HB3 -0.17 -0.03 -0.28 -0.04 3.06 2.55 1xbnA1 PHE 183 HD2 -0.11 0.15 -0.20 -0.04 7.28 7.07 1xbnA1 PHE 183 HE2 -0.07 0.02 -0.05 -0.04 7.38 7.24 1xbnA1 PHE 183 HZ -0.07 -0.03 -0.06 -0.04 7.32 7.13 1xbnA1 GLU 184 H 0.03 0.90 0.36 -0.55 8.60 9.35 1xbnA1 GLU 184 HA -0.20 0.10 0.98 -0.75 4.29 4.43 1xbnA1 GLU 184 HB2 -0.05 0.04 0.01 -0.04 2.09 2.05 1xbnA1 GLU 184 HB3 -0.05 0.01 -0.32 -0.04 1.99 1.58 1xbnA1 GLU 184 HG2 -0.01 0.05 -0.09 -0.04 2.34 2.25 1xbnA1 GLU 184 HG3 -0.00 -0.02 -0.41 -0.04 2.34 1.86 1xbnA1 TYR 185 H -0.20 0.13 0.16 -0.55 8.29 7.83 1xbnA1 TYR 185 HA -0.09 0.19 0.82 -0.75 4.56 4.72 1xbnA1 TYR 185 HB2 -0.04 -0.04 0.13 -0.04 3.06 3.07 1xbnA1 TYR 185 HB3 -0.06 0.14 -0.05 -0.04 2.98 2.97 1xbnA1 TYR 185 HD2 -0.12 0.12 -0.07 -0.04 7.15 7.04 1xbnA1 TYR 185 HE2 -0.17 -0.04 -0.08 -0.04 6.85 6.53 1xbnA1 LYS 186 H 0.08 0.30 0.14 -0.55 8.42 8.39 1xbnA1 LYS 186 HA 0.04 0.13 0.76 -0.75 4.32 4.49 1xbnA1 LYS 186 HB2 0.03 0.08 0.03 -0.04 1.87 1.97 1xbnA1 LYS 186 HB3 0.03 -0.06 -0.17 -0.04 1.79 1.55 1xbnA1 LYS 186 HG2 0.02 -0.01 0.00 -0.04 1.46 1.43 1xbnA1 LYS 186 HG3 0.02 0.06 -0.11 -0.04 1.46 1.40 1xbnA1 LYS 186 HD2 0.02 0.06 -0.05 -0.04 1.69 1.67 1xbnA1 LYS 186 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.55 1xbnA1 LYS 186 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 1xbnA1 LYS 186 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 1xbnA1 LYS 187 H 0.03 0.11 0.11 -0.55 8.42 8.11 1xbnA1 LYS 187 HA 0.02 0.07 0.12 -0.75 4.32 3.78 1xbnA1 LYS 187 HB2 0.02 -0.03 0.19 -0.04 1.87 2.00 1xbnA1 LYS 187 HB3 0.02 0.03 0.08 -0.04 1.79 1.88 1xbnA1 LYS 187 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1xbnA1 LYS 187 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 1xbnA1 LYS 187 HD2 0.03 0.04 0.08 -0.04 1.69 1.80 1xbnA1 LYS 187 HD3 0.02 -0.01 0.09 -0.04 1.68 1.73 1xbnA1 LYS 187 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 1xbnA1 LYS 187 HE3 0.02 0.02 0.03 -0.04 2.99 3.01 1xbnA1 ASN 188 H 0.03 0.08 -0.02 -0.55 8.53 8.08 1xbnA1 ASN 188 HA 0.03 0.31 0.98 -0.75 4.76 5.33 1xbnA1 ASN 188 HB2 0.03 -0.03 0.14 -0.04 2.88 2.97 1xbnA1 ASN 188 HB3 0.03 0.01 0.22 -0.04 2.79 3.01 1xbnA1 ASN 188 HD21 0.01 0.00 -0.02 -0.04 7.03 6.98 1xbnA1 ASN 188 HD22 0.02 -0.00 0.02 -0.04 7.74 7.73 1xbnA1 VAL 189 H 0.04 0.65 -0.52 -0.55 8.24 7.85 1xbnA1 VAL 189 HA 0.09 0.11 0.88 -0.75 4.13 4.45 1xbnA1 VAL 189 HB 0.04 -0.03 -0.10 -0.04 2.12 1.98 1xbnA1 VAL 189 HG13 0.05 0.04 -0.18 -0.04 0.97 0.84 1xbnA1 VAL 189 HG23 0.04 -0.04 -0.29 -0.04 0.95 0.62 1xbnA1 TRP 190 H 0.24 0.11 0.12 -0.55 7.97 7.89 1xbnA1 TRP 190 HA -0.03 0.06 0.36 -0.75 4.62 4.26 1xbnA1 TRP 190 HB2 -0.02 -0.00 0.07 -0.04 3.23 3.24 1xbnA1 TRP 190 HB3 -0.01 0.00 0.09 -0.04 3.23 3.28 1xbnA1 TRP 190 HD1 -0.05 0.02 0.00 -0.04 7.22 7.15 1xbnA1 TRP 190 HE1 -0.05 -0.00 -0.00 -0.04 10.20 10.10 1xbnA1 TRP 190 HE3 -0.01 0.01 -0.16 -0.04 7.59 7.39 1xbnA1 TRP 190 HZ2 -0.02 -0.00 -0.02 -0.04 7.44 7.36 1xbnA1 TRP 190 HZ3 -0.02 0.01 -0.06 -0.04 7.13 7.03 1xbnA1 TRP 190 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 1xbnA1 GLY 191 H -0.93 0.07 0.19 -0.55 8.43 7.22 1xbnA1 GLY 191 HA2 -1.13 -0.03 0.34 -0.51 4.01 2.67 1xbnA1 GLY 191 HA3 -1.01 0.14 0.20 -0.51 4.01 2.84 1xbnA1 LEU 192 H -0.36 0.10 0.06 -0.55 8.37 7.63 1xbnA1 LEU 192 HA -0.21 0.00 0.08 -0.75 4.35 3.48 1xbnA1 LEU 192 HB2 -0.52 0.03 0.08 -0.04 1.64 1.20 1xbnA1 LEU 192 HB3 -0.53 0.00 -0.19 -0.04 1.64 0.88 1xbnA1 LEU 192 HG -0.21 -0.02 -0.06 -0.04 1.64 1.30 1xbnA1 LEU 192 HD13 -0.29 0.05 -0.32 -0.04 0.93 0.33 1xbnA1 LEU 192 HD23 -0.36 -0.00 -0.24 -0.04 0.89 0.25 1xbnA1 VAL 193 H -0.06 0.69 0.37 -0.55 8.24 8.69 1xbnA1 VAL 193 HA -0.01 0.17 0.66 -0.75 4.13 4.20 1xbnA1 VAL 193 HB 0.01 0.17 0.21 -0.04 2.12 2.46 1xbnA1 VAL 193 HG13 0.02 -0.03 -0.33 -0.04 0.97 0.59 1xbnA1 VAL 193 HG23 0.00 0.03 -0.09 -0.04 0.95 0.85 1xbnA1 PRO 194 HA 0.22 0.08 0.45 -0.51 4.44 4.68 1xbnA1 PRO 194 HB2 0.02 0.02 0.16 -0.04 2.28 2.44 1xbnA1 PRO 194 HB3 0.15 -0.00 0.17 -0.04 2.02 2.29 1xbnA1 PRO 194 HG2 0.04 0.05 0.19 -0.04 2.03 2.27 1xbnA1 PRO 194 HG3 0.05 0.03 0.13 -0.04 2.03 2.20 1xbnA1 PRO 194 HD2 0.04 0.08 0.15 -0.04 3.68 3.91 1xbnA1 PRO 194 HD3 0.06 0.16 0.26 -0.04 3.65 4.09 1xbnA1 ARG 195 H -0.02 0.14 0.41 -0.55 8.46 8.44 1xbnA1 ARG 195 HA -0.02 0.07 0.29 -0.75 4.34 3.93 1xbnA1 ARG 195 HB2 -0.04 -0.01 -0.07 -0.04 1.90 1.73 1xbnA1 ARG 195 HB3 -0.05 -0.11 -0.17 -0.04 1.80 1.43 1xbnA1 ARG 195 HG2 -0.15 0.12 -0.26 -0.04 1.67 1.34 1xbnA1 ARG 195 HG3 -0.08 -0.00 -0.08 -0.04 1.67 1.46 1xbnA1 ARG 195 HD2 -0.08 -0.04 -0.36 -0.04 3.22 2.71 1xbnA1 ARG 195 HD3 -0.14 -0.02 -0.59 -0.04 3.22 2.44