============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 14 1.000 53.173 101.199 -13.474 -99.200 -91.000 HIS 17 0.900 45.414 100.491 -16.092 -99.200 -91.000 TRP 21 1.040 45.463 90.285 -6.253 -99.200 -91.000 TRP6 21 1.020 46.234 90.404 -4.005 -99.200 -91.000 PHE 38 1.000 37.393 90.401 8.608 -99.200 -91.000 TYR 57 0.840 34.559 102.041 -11.412 -99.200 -91.000 PHE 58 1.000 36.620 97.955 -4.251 -99.200 -91.000 TYR 59 0.840 29.503 91.861 -10.104 -99.200 -91.000 TYR 75 0.840 34.840 107.119 7.337 -99.200 -91.000 PHE 86 1.000 59.151 97.312 -9.977 -99.200 -91.000 HIS 90 0.900 63.267 95.879 -11.104 -99.200 -91.000 PHE 92 1.000 63.769 97.097 -6.231 -99.200 -91.000 HIS 101 0.900 53.733 99.630 0.806 -99.200 -91.000 HIS 119 0.900 33.910 97.948 -21.416 -99.200 -91.000 PHE 122 1.000 30.510 91.836 -15.153 -99.200 -91.000 HIS 125 0.900 39.133 91.069 -11.687 -99.200 -91.000 TRP 130 1.040 32.131 85.659 -9.822 -99.200 -91.000 TRP6 130 1.020 32.977 87.517 -8.593 -99.200 -91.000 HIS 134 0.900 26.126 83.590 -3.886 -99.200 -91.000 TRP 136 1.040 27.332 88.259 -7.537 -99.200 -91.000 TRP6 136 1.020 29.158 88.111 -6.022 -99.200 -91.000 PHE 137 1.000 26.817 95.923 -3.262 -99.200 -91.000 PHE 138 1.000 28.471 96.147 -11.877 -99.200 -91.000 TRP 147 1.040 49.037 107.933 4.067 -99.200 -91.000 TRP6 147 1.020 46.690 107.552 4.141 -99.200 -91.000 TYR 151 0.840 64.740 106.806 -2.975 -99.200 -91.000 PHE 152 1.000 65.730 103.197 0.402 -99.200 -91.000 TYR 163 0.840 44.473 107.945 -7.713 -99.200 -91.000 TYR 164 0.840 40.273 110.060 -9.029 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xhnB1 SER 12 HA 0.11 -0.08 0.17 -0.75 4.49 3.93 1xhnB1 SER 12 HB2 0.03 -0.05 0.02 -0.04 3.95 3.92 1xhnB1 SER 12 HB3 0.05 -0.04 0.02 -0.04 3.93 3.93 1xhnB1 LEU 13 H -0.17 0.01 0.06 -0.55 8.37 7.72 1xhnB1 LEU 13 HA -1.58 0.10 0.33 -0.75 4.35 2.45 1xhnB1 LEU 13 HB2 -0.50 -0.05 0.11 -0.04 1.64 1.16 1xhnB1 LEU 13 HB3 -0.18 -0.08 0.12 -0.04 1.64 1.47 1xhnB1 LEU 13 HG -0.29 0.31 -0.19 -0.04 1.64 1.42 1xhnB1 LEU 13 HD13 -0.38 -0.01 0.01 -0.04 0.93 0.50 1xhnB1 LEU 13 HD23 -0.12 -0.03 0.01 -0.04 0.89 0.70 1xhnB1 PRO 14 HA -0.16 0.08 0.46 -0.51 4.44 4.32 1xhnB1 PRO 14 HB2 -0.13 0.02 -0.15 -0.04 2.28 1.98 1xhnB1 PRO 14 HB3 -0.11 -0.04 0.06 -0.04 2.02 1.88 1xhnB1 PRO 14 HG2 -0.10 0.08 -0.29 -0.04 2.03 1.68 1xhnB1 PRO 14 HG3 -0.16 0.09 0.02 -0.04 2.03 1.95 1xhnB1 PRO 14 HD2 -0.57 0.03 0.13 -0.04 3.68 3.23 1xhnB1 PRO 14 HD3 -1.34 0.24 0.19 -0.04 3.65 2.70 1xhnB1 PRO 15 HA -0.08 0.06 0.43 -0.51 4.44 4.35 1xhnB1 PRO 15 HB2 -0.07 -0.13 0.06 -0.04 2.28 2.11 1xhnB1 PRO 15 HB3 -0.06 0.03 0.11 -0.04 2.02 2.05 1xhnB1 PRO 15 HG2 -0.05 0.02 0.09 -0.04 2.03 2.04 1xhnB1 PRO 15 HG3 -0.05 0.09 0.10 -0.04 2.03 2.12 1xhnB1 PRO 15 HD2 -0.08 0.06 0.19 -0.04 3.68 3.81 1xhnB1 PRO 15 HD3 -0.08 0.21 0.21 -0.04 3.65 3.94 1xhnB1 ARG 16 H -0.10 0.14 0.17 -0.55 8.46 8.12 1xhnB1 ARG 16 HA -0.08 0.18 0.24 -0.75 4.34 3.91 1xhnB1 ARG 16 HB2 -0.17 -0.09 0.07 -0.04 1.90 1.67 1xhnB1 ARG 16 HB3 -0.08 0.06 0.00 -0.04 1.80 1.74 1xhnB1 ARG 16 HG2 -0.07 0.08 0.07 -0.04 1.67 1.71 1xhnB1 ARG 16 HG3 -0.07 -0.05 0.11 -0.04 1.67 1.62 1xhnB1 ARG 16 HD2 -0.07 -0.12 0.07 -0.04 3.22 3.06 1xhnB1 ARG 16 HD3 0.00 0.28 0.15 -0.04 3.22 3.61 1xhnB1 GLU 17 H -0.09 0.02 -0.38 -0.55 8.60 7.60 1xhnB1 GLU 17 HA -0.07 0.13 0.42 -0.75 4.29 4.02 1xhnB1 GLU 17 HB2 -0.06 0.01 0.07 -0.04 2.09 2.07 1xhnB1 GLU 17 HB3 -0.09 -0.00 0.03 -0.04 1.99 1.88 1xhnB1 GLU 17 HG2 -0.05 0.05 -0.25 -0.04 2.34 2.04 1xhnB1 GLU 17 HG3 -0.05 0.00 -0.08 -0.04 2.34 2.18 1xhnB1 ASP 18 H -0.06 0.43 -0.43 -0.55 8.40 7.79 1xhnB1 ASP 18 HA -0.04 0.09 0.74 -0.75 4.63 4.67 1xhnB1 ASP 18 HB2 -0.06 0.18 0.17 -0.04 2.71 2.96 1xhnB1 ASP 18 HB3 -0.04 -0.11 0.10 -0.04 2.70 2.61 1xhnB1 ALA 19 H -0.03 0.32 -0.05 -0.55 8.40 8.09 1xhnB1 ALA 19 HA -0.03 0.15 0.15 -0.75 4.34 3.86 1xhnB1 ALA 19 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 1xhnB1 ALA 20 H -0.02 0.08 -0.15 -0.55 8.40 7.76 1xhnB1 ALA 20 HA 0.03 0.09 0.46 -0.75 4.34 4.17 1xhnB1 ALA 20 HB3 -0.02 0.03 -0.11 -0.04 1.41 1.28 1xhnB1 ARG 21 H -0.03 0.05 -0.26 -0.55 8.46 7.67 1xhnB1 ARG 21 HA -0.05 0.08 0.40 -0.75 4.34 4.03 1xhnB1 ARG 21 HB2 -0.05 0.11 0.10 -0.04 1.90 2.02 1xhnB1 ARG 21 HB3 -0.04 0.05 -0.01 -0.04 1.80 1.76 1xhnB1 ARG 21 HG2 -0.04 0.03 0.03 -0.04 1.67 1.65 1xhnB1 ARG 21 HG3 -0.04 -0.09 0.01 -0.04 1.67 1.51 1xhnB1 ARG 21 HD2 -0.04 -0.02 0.02 -0.04 3.22 3.14 1xhnB1 ARG 21 HD3 -0.04 -0.03 0.04 -0.04 3.22 3.14 1xhnB1 VAL 22 H -0.03 0.42 -0.21 -0.55 8.24 7.88 1xhnB1 VAL 22 HA -0.01 0.06 0.41 -0.75 4.13 3.84 1xhnB1 VAL 22 HB -0.02 0.00 0.03 -0.04 2.12 2.08 1xhnB1 VAL 22 HG13 -0.03 -0.01 -0.21 -0.04 0.97 0.68 1xhnB1 VAL 22 HG23 -0.09 0.04 -0.17 -0.04 0.95 0.69 1xhnB1 ALA 23 H 0.04 0.57 -0.13 -0.55 8.40 8.33 1xhnB1 ALA 23 HA 0.09 -0.00 0.45 -0.75 4.34 4.13 1xhnB1 ALA 23 HB3 0.18 0.03 0.05 -0.04 1.41 1.62 1xhnB1 ARG 24 H -0.03 0.50 -0.15 -0.55 8.46 8.23 1xhnB1 ARG 24 HA -0.15 0.02 0.45 -0.75 4.34 3.90 1xhnB1 ARG 24 HB2 -0.13 0.01 0.09 -0.04 1.90 1.83 1xhnB1 ARG 24 HB3 -0.18 0.01 -0.06 -0.04 1.80 1.52 1xhnB1 ARG 24 HG2 -0.71 -0.07 0.06 -0.04 1.67 0.91 1xhnB1 ARG 24 HG3 -0.41 0.02 0.03 -0.04 1.67 1.27 1xhnB1 ARG 24 HD2 -1.13 -0.10 -0.05 -0.04 3.22 1.89 1xhnB1 ARG 24 HD3 -1.48 0.09 -0.12 -0.04 3.22 1.67 1xhnB1 PHE 25 H 0.15 0.50 -0.23 -0.55 8.34 8.21 1xhnB1 PHE 25 HA 0.00 0.03 0.42 -0.75 4.62 4.32 1xhnB1 PHE 25 HB2 -0.05 0.02 0.11 -0.04 3.15 3.20 1xhnB1 PHE 25 HB3 -0.06 0.14 0.20 -0.04 3.06 3.30 1xhnB1 PHE 25 HD2 -0.06 0.01 -0.10 -0.04 7.28 7.09 1xhnB1 PHE 25 HE2 -0.10 0.02 -0.11 -0.04 7.38 7.15 1xhnB1 PHE 25 HZ -0.04 -0.08 -0.12 -0.04 7.32 7.04 1xhnB1 VAL 26 H 0.15 0.57 -0.08 -0.55 8.24 8.33 1xhnB1 VAL 26 HA -0.13 -0.00 0.38 -0.75 4.13 3.63 1xhnB1 VAL 26 HB 0.05 0.05 0.07 -0.04 2.12 2.24 1xhnB1 VAL 26 HG13 -0.03 -0.02 -0.22 -0.04 0.97 0.66 1xhnB1 VAL 26 HG23 0.09 0.02 -0.08 -0.04 0.95 0.94 1xhnB1 THR 27 H 0.05 0.67 -0.07 -0.55 8.28 8.38 1xhnB1 THR 27 HA 0.01 0.02 0.38 -0.75 4.39 4.05 1xhnB1 THR 27 HB 0.10 0.05 0.08 -0.04 4.32 4.51 1xhnB1 THR 27 HG23 0.09 0.02 -0.24 -0.04 1.22 1.04 1xhnB1 HIS 28 H 0.03 0.45 -0.36 -0.55 8.41 7.98 1xhnB1 HIS 28 HA -0.06 -0.06 0.23 -0.75 4.63 3.98 1xhnB1 HIS 28 HB2 -0.08 -0.04 0.02 -0.04 3.26 3.12 1xhnB1 HIS 28 HB3 -0.17 0.11 0.09 -0.04 3.20 3.19 1xhnB1 HIS 28 HD2 -0.13 -0.00 -0.14 -0.04 6.97 6.65 1xhnB1 HIS 28 HE1 -0.03 0.16 -0.43 -0.04 7.75 7.41 1xhnB1 VAL 29 H -0.29 0.47 -0.14 -0.55 8.24 7.73 1xhnB1 VAL 29 HA -0.37 0.09 0.57 -0.75 4.13 3.67 1xhnB1 VAL 29 HB -0.25 -0.12 0.14 -0.04 2.12 1.85 1xhnB1 VAL 29 HG13 -0.63 0.01 0.01 -0.04 0.97 0.31 1xhnB1 VAL 29 HG23 -0.33 0.01 -0.07 -0.04 0.95 0.51 1xhnB1 SER 30 H -0.16 0.36 -0.50 -0.55 8.46 7.62 1xhnB1 SER 30 HA -0.18 -0.04 0.68 -0.75 4.49 4.19 1xhnB1 SER 30 HB2 -0.10 0.05 0.06 -0.04 3.95 3.92 1xhnB1 SER 30 HB3 -0.24 0.12 0.07 -0.04 3.93 3.84 1xhnB1 ASP 31 H -0.05 0.08 0.23 -0.55 8.40 8.11 1xhnB1 ASP 31 HA 0.13 0.31 0.80 -0.75 4.63 5.11 1xhnB1 ASP 31 HB2 0.28 -0.07 0.11 -0.04 2.71 2.99 1xhnB1 ASP 31 HB3 0.14 -0.03 0.18 -0.04 2.70 2.95 1xhnB1 TRP 32 H -0.13 0.17 0.10 -0.55 7.97 7.57 1xhnB1 TRP 32 HA 0.15 0.16 0.68 -0.75 4.62 4.86 1xhnB1 TRP 32 HB2 0.11 0.03 0.06 -0.04 3.23 3.40 1xhnB1 TRP 32 HB3 0.15 0.02 -0.15 -0.04 3.23 3.21 1xhnB1 TRP 32 HD1 0.08 -0.02 -0.06 -0.04 7.22 7.18 1xhnB1 TRP 32 HE1 0.04 0.05 0.03 -0.04 10.20 10.28 1xhnB1 TRP 32 HE3 0.07 0.11 -0.14 -0.04 7.59 7.59 1xhnB1 TRP 32 HZ2 0.04 0.01 -0.01 -0.04 7.44 7.43 1xhnB1 TRP 32 HZ3 0.03 -0.05 -0.14 -0.04 7.13 6.93 1xhnB1 TRP 32 HH2 0.02 -0.04 -0.05 -0.04 7.19 7.09 1xhnB1 GLY 33 H 0.49 0.56 0.35 -0.55 8.43 9.28 1xhnB1 GLY 33 HA2 -0.21 0.11 0.40 -0.51 4.01 3.80 1xhnB1 GLY 33 HA3 0.07 0.09 0.42 -0.51 4.01 4.09 1xhnB1 ALA 34 H 0.11 0.59 0.30 -0.55 8.40 8.85 1xhnB1 ALA 34 HA 0.19 0.27 1.11 -0.75 4.34 5.16 1xhnB1 ALA 34 HB3 0.14 -0.02 0.08 -0.04 1.41 1.57 1xhnB1 LEU 35 H 0.07 0.50 0.32 -0.55 8.37 8.72 1xhnB1 LEU 35 HA 0.07 0.32 0.95 -0.75 4.35 4.93 1xhnB1 LEU 35 HB2 -0.02 0.01 -0.13 -0.04 1.64 1.46 1xhnB1 LEU 35 HB3 -0.00 -0.12 -0.00 -0.04 1.64 1.48 1xhnB1 LEU 35 HG 0.03 0.12 -0.28 -0.04 1.64 1.47 1xhnB1 LEU 35 HD13 0.03 0.02 -0.29 -0.04 0.93 0.65 1xhnB1 LEU 35 HD23 -0.13 -0.02 -0.22 -0.04 0.89 0.47 1xhnB1 ALA 36 H 0.05 0.74 0.41 -0.55 8.40 9.05 1xhnB1 ALA 36 HA 0.04 0.32 1.03 -0.75 4.34 4.98 1xhnB1 ALA 36 HB3 0.02 -0.03 0.15 -0.04 1.41 1.51 1xhnB1 THR 37 H 0.13 0.47 0.31 -0.55 8.28 8.63 1xhnB1 THR 37 HA 0.09 0.29 0.80 -0.75 4.39 4.81 1xhnB1 THR 37 HB 0.07 0.07 0.09 -0.04 4.32 4.51 1xhnB1 THR 37 HG23 0.07 0.02 -0.26 -0.04 1.22 1.01 1xhnB1 ILE 38 H 0.07 0.30 0.12 -0.55 8.25 8.19 1xhnB1 ILE 38 HA 0.07 0.18 0.79 -0.75 4.18 4.47 1xhnB1 ILE 38 HB 0.05 0.02 0.07 -0.04 1.89 1.99 1xhnB1 ILE 38 HG12 0.08 -0.04 -0.10 -0.04 1.49 1.39 1xhnB1 ILE 38 HG13 0.08 -0.01 -0.03 -0.04 1.21 1.21 1xhnB1 ILE 38 HG23 0.03 0.06 -0.17 -0.04 0.93 0.80 1xhnB1 ILE 38 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 1xhnB1 SER 39 H 0.05 0.75 0.13 -0.55 8.46 8.85 1xhnB1 SER 39 HA -0.13 -0.01 0.33 -0.75 4.49 3.92 1xhnB1 SER 39 HB2 0.02 0.00 -0.01 -0.04 3.95 3.91 1xhnB1 SER 39 HB3 -0.02 0.00 -0.03 -0.04 3.93 3.84 1xhnB1 THR 40 H -0.12 0.09 0.15 -0.55 8.28 7.84 1xhnB1 THR 40 HA -0.04 0.23 0.88 -0.75 4.39 4.71 1xhnB1 THR 40 HB -0.04 0.00 0.08 -0.04 4.32 4.32 1xhnB1 THR 40 HG23 -0.04 0.07 -0.01 -0.04 1.22 1.21 1xhnB1 LEU 41 H -0.14 0.02 -0.06 -0.55 8.37 7.64 1xhnB1 LEU 41 HA -0.07 0.07 0.43 -0.75 4.35 4.03 1xhnB1 LEU 41 HB2 -0.11 0.00 0.02 -0.04 1.64 1.51 1xhnB1 LEU 41 HB3 -0.07 -0.04 -0.01 -0.04 1.64 1.48 1xhnB1 LEU 41 HG -0.19 -0.03 0.05 -0.04 1.64 1.42 1xhnB1 LEU 41 HD13 -0.23 0.02 0.00 -0.04 0.93 0.68 1xhnB1 LEU 41 HD23 -0.09 0.02 0.02 -0.04 0.89 0.79 1xhnB1 GLU 42 H -0.04 0.13 0.18 -0.55 8.60 8.33 1xhnB1 GLU 42 HA -0.02 0.14 0.17 -0.75 4.29 3.83 1xhnB1 GLU 42 HB2 -0.02 0.00 0.03 -0.04 2.09 2.07 1xhnB1 GLU 42 HB3 -0.02 0.00 0.13 -0.04 1.99 2.06 1xhnB1 GLU 42 HG2 -0.02 0.05 0.08 -0.04 2.34 2.40 1xhnB1 GLU 42 HG3 -0.03 -0.11 0.19 -0.04 2.34 2.35 1xhnB1 ALA 43 H -0.02 0.02 -0.13 -0.55 8.40 7.72 1xhnB1 ALA 43 HA -0.01 0.09 0.45 -0.75 4.34 4.12 1xhnB1 ALA 43 HB3 -0.01 -0.00 0.02 -0.04 1.41 1.38 1xhnB1 VAL 44 H -0.02 0.23 -0.38 -0.55 8.24 7.53 1xhnB1 VAL 44 HA 0.01 0.25 0.83 -0.75 4.13 4.47 1xhnB1 VAL 44 HB 0.05 0.01 0.14 -0.04 2.12 2.29 1xhnB1 VAL 44 HG13 0.04 -0.01 -0.14 -0.04 0.97 0.82 1xhnB1 VAL 44 HG23 0.00 -0.04 -0.10 -0.04 0.95 0.77 1xhnB1 ARG 45 H -0.01 0.28 -0.29 -0.55 8.46 7.89 1xhnB1 ARG 45 HA -0.02 0.03 0.07 -0.75 4.34 3.67 1xhnB1 ARG 45 HB2 -0.02 -0.04 -0.07 -0.04 1.90 1.73 1xhnB1 ARG 45 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1xhnB1 ARG 45 HG2 -0.00 -0.01 -0.18 -0.04 1.67 1.44 1xhnB1 ARG 45 HG3 -0.01 0.05 -0.03 -0.04 1.67 1.63 1xhnB1 ARG 45 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 1xhnB1 ARG 45 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.12 1xhnB1 GLY 46 H 0.00 0.58 0.22 -0.55 8.43 8.69 1xhnB1 GLY 46 HA2 0.02 -0.02 0.34 -0.51 4.01 3.84 1xhnB1 GLY 46 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 1xhnB1 ARG 47 H 0.03 0.51 -0.20 -0.55 8.46 8.25 1xhnB1 ARG 47 HA 0.03 0.08 0.56 -0.75 4.34 4.26 1xhnB1 ARG 47 HB2 0.06 0.08 0.12 -0.04 1.90 2.12 1xhnB1 ARG 47 HB3 0.05 0.03 0.07 -0.04 1.80 1.91 1xhnB1 ARG 47 HG2 0.02 -0.03 -0.05 -0.04 1.67 1.57 1xhnB1 ARG 47 HG3 0.02 0.09 -0.18 -0.04 1.67 1.56 1xhnB1 ARG 47 HD2 0.04 -0.02 0.03 -0.04 3.22 3.23 1xhnB1 ARG 47 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1xhnB1 PRO 48 HA 0.08 0.21 0.69 -0.51 4.44 4.91 1xhnB1 PRO 48 HB2 0.02 0.01 -0.00 -0.04 2.28 2.27 1xhnB1 PRO 48 HB3 0.03 0.03 0.10 -0.04 2.02 2.14 1xhnB1 PRO 48 HG2 0.02 -0.01 0.09 -0.04 2.03 2.09 1xhnB1 PRO 48 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 1xhnB1 PRO 48 HD2 0.03 0.05 0.24 -0.04 3.68 3.96 1xhnB1 PRO 48 HD3 0.03 0.17 0.24 -0.04 3.65 4.05 1xhnB1 PHE 49 H 0.16 0.69 0.44 -0.55 8.34 9.08 1xhnB1 PHE 49 HA 0.00 0.13 0.86 -0.75 4.62 4.86 1xhnB1 PHE 49 HB2 0.00 0.01 -0.17 -0.04 3.15 2.96 1xhnB1 PHE 49 HB3 0.01 -0.05 -0.12 -0.04 3.06 2.86 1xhnB1 PHE 49 HD2 0.00 0.03 -0.12 -0.04 7.28 7.15 1xhnB1 PHE 49 HE2 -0.01 -0.06 -0.03 -0.04 7.38 7.25 1xhnB1 PHE 49 HZ -0.01 -0.04 0.03 -0.04 7.32 7.26 1xhnB1 ALA 50 H -0.84 0.22 0.21 -0.55 8.40 7.44 1xhnB1 ALA 50 HA -0.06 0.38 0.96 -0.75 4.34 4.87 1xhnB1 ALA 50 HB3 -0.11 -0.00 -0.05 -0.04 1.41 1.21 1xhnB1 ASP 51 H -0.01 0.41 0.30 -0.55 8.40 8.54 1xhnB1 ASP 51 HA -0.05 0.09 0.79 -0.75 4.63 4.71 1xhnB1 ASP 51 HB2 0.14 -0.01 -0.37 -0.04 2.71 2.42 1xhnB1 ASP 51 HB3 0.07 0.05 -0.05 -0.04 2.70 2.72 1xhnB1 VAL 52 H 0.02 0.16 0.19 -0.55 8.24 8.06 1xhnB1 VAL 52 HA 0.17 0.29 1.00 -0.75 4.13 4.84 1xhnB1 VAL 52 HB -0.06 -0.07 0.17 -0.04 2.12 2.12 1xhnB1 VAL 52 HG13 -0.18 0.02 -0.09 -0.04 0.97 0.67 1xhnB1 VAL 52 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.79 1xhnB1 LEU 53 H 0.25 0.68 0.35 -0.55 8.37 9.11 1xhnB1 LEU 53 HA 0.14 0.11 0.97 -0.75 4.35 4.82 1xhnB1 LEU 53 HB2 0.16 0.03 -0.04 -0.04 1.64 1.74 1xhnB1 LEU 53 HB3 0.19 0.14 0.00 -0.04 1.64 1.93 1xhnB1 LEU 53 HG 0.01 -0.10 -0.39 -0.04 1.64 1.12 1xhnB1 LEU 53 HD13 -0.40 -0.00 -0.17 -0.04 0.93 0.32 1xhnB1 LEU 53 HD23 0.04 0.04 -0.03 -0.04 0.89 0.90 1xhnB1 SER 54 H 0.20 0.06 0.18 -0.55 8.46 8.35 1xhnB1 SER 54 HA 0.27 0.23 0.90 -0.75 4.49 5.13 1xhnB1 SER 54 HB2 0.09 -0.11 0.20 -0.04 3.95 4.09 1xhnB1 SER 54 HB3 -0.73 0.11 0.10 -0.04 3.93 3.37 1xhnB1 LEU 55 H 0.27 0.77 0.20 -0.55 8.37 9.06 1xhnB1 LEU 55 HA 0.13 0.20 0.54 -0.75 4.35 4.46 1xhnB1 LEU 55 HB2 -0.07 -0.06 -0.01 -0.04 1.64 1.46 1xhnB1 LEU 55 HB3 0.30 -0.03 -0.28 -0.04 1.64 1.59 1xhnB1 LEU 55 HG 0.20 -0.06 -0.51 -0.04 1.64 1.23 1xhnB1 LEU 55 HD13 0.04 0.02 -0.38 -0.04 0.93 0.56 1xhnB1 LEU 55 HD23 0.21 0.01 -0.43 -0.04 0.89 0.63 1xhnB1 SER 56 H 0.06 0.36 0.24 -0.55 8.46 8.58 1xhnB1 SER 56 HA 0.08 0.24 0.49 -0.75 4.49 4.54 1xhnB1 SER 56 HB2 0.21 0.14 -0.10 -0.04 3.95 4.15 1xhnB1 SER 56 HB3 0.15 -0.14 -0.25 -0.04 3.93 3.65 1xhnB1 ASP 57 H 0.08 0.32 0.12 -0.55 8.40 8.37 1xhnB1 ASP 57 HA 0.11 0.47 1.04 -0.75 4.63 5.49 1xhnB1 ASP 57 HB2 0.07 -0.28 0.03 -0.04 2.71 2.48 1xhnB1 ASP 57 HB3 0.05 0.11 -0.25 -0.04 2.70 2.56 1xhnB1 GLY 58 H 0.11 0.16 0.06 -0.55 8.43 8.22 1xhnB1 GLY 58 HA2 0.08 -0.06 0.25 -0.51 4.01 3.78 1xhnB1 GLY 58 HA3 0.11 0.41 1.00 -0.51 4.01 5.02 1xhnB1 PRO 59 HA -0.01 0.21 0.46 -0.51 4.44 4.59 1xhnB1 PRO 59 HB2 0.02 -0.04 0.03 -0.04 2.28 2.26 1xhnB1 PRO 59 HB3 -0.08 0.07 0.08 -0.04 2.02 2.05 1xhnB1 PRO 59 HG2 0.06 -0.06 0.02 -0.04 2.03 2.02 1xhnB1 PRO 59 HG3 0.13 0.03 0.03 -0.04 2.03 2.18 1xhnB1 PRO 59 HD2 0.07 0.32 0.23 -0.04 3.68 4.26 1xhnB1 PRO 59 HD3 0.05 0.09 0.14 -0.04 3.65 3.89 1xhnB1 PRO 60 HA 0.09 0.14 0.25 -0.51 4.44 4.41 1xhnB1 PRO 60 HB2 0.02 -0.04 0.04 -0.04 2.28 2.27 1xhnB1 PRO 60 HB3 0.02 0.04 0.09 -0.04 2.02 2.12 1xhnB1 PRO 60 HG2 -0.00 0.01 0.08 -0.04 2.03 2.07 1xhnB1 PRO 60 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1xhnB1 PRO 60 HD2 -0.00 0.05 0.15 -0.04 3.68 3.84 1xhnB1 PRO 60 HD3 -0.03 0.19 0.19 -0.04 3.65 3.96 1xhnB1 GLY 61 H 0.04 0.01 -0.32 -0.55 8.43 7.62 1xhnB1 GLY 61 HA2 0.00 0.28 1.05 -0.51 4.01 4.83 1xhnB1 GLY 61 HA3 0.01 -0.06 0.29 -0.51 4.01 3.73 1xhnB1 ALA 62 H 0.02 0.60 -0.14 -0.55 8.40 8.33 1xhnB1 ALA 62 HA -0.06 0.22 0.80 -0.75 4.34 4.55 1xhnB1 ALA 62 HB3 0.01 -0.03 0.02 -0.04 1.41 1.37 1xhnB1 GLY 63 H -0.37 0.16 -0.18 -0.55 8.43 7.49 1xhnB1 GLY 63 HA2 0.06 0.17 0.51 -0.51 4.01 4.24 1xhnB1 GLY 63 HA3 -0.33 0.02 0.18 -0.51 4.01 3.37 1xhnB1 SER 64 H 0.06 0.64 0.30 -0.55 8.46 8.92 1xhnB1 SER 64 HA 0.01 0.22 0.60 -0.75 4.49 4.56 1xhnB1 SER 64 HB2 0.06 -0.04 0.15 -0.04 3.95 4.08 1xhnB1 SER 64 HB3 0.06 0.04 0.09 -0.04 3.93 4.08 1xhnB1 GLY 65 H 0.04 0.11 -0.14 -0.55 8.43 7.89 1xhnB1 GLY 65 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 1xhnB1 GLY 65 HA3 -0.17 0.16 0.48 -0.51 4.01 3.97 1xhnB1 VAL 66 H 0.12 0.04 -0.49 -0.55 8.24 7.35 1xhnB1 VAL 66 HA 0.11 0.15 0.52 -0.75 4.13 4.16 1xhnB1 VAL 66 HB -0.32 -0.03 0.09 -0.04 2.12 1.81 1xhnB1 VAL 66 HG13 -0.51 0.00 -0.13 -0.04 0.97 0.29 1xhnB1 VAL 66 HG23 -0.02 0.01 -0.03 -0.04 0.95 0.86 1xhnB1 PRO 67 HA -0.20 0.15 0.57 -0.51 4.44 4.45 1xhnB1 PRO 67 HB2 -0.31 -0.14 0.06 -0.04 2.28 1.85 1xhnB1 PRO 67 HB3 -0.13 0.08 -0.04 -0.04 2.02 1.88 1xhnB1 PRO 67 HG2 0.01 -0.03 0.04 -0.04 2.03 2.02 1xhnB1 PRO 67 HG3 0.01 0.12 -0.00 -0.04 2.03 2.12 1xhnB1 PRO 67 HD2 -0.07 0.09 0.29 -0.04 3.68 3.96 1xhnB1 PRO 67 HD3 0.06 0.28 0.38 -0.04 3.65 4.33 1xhnB1 TYR 68 H -0.14 0.64 0.29 -0.55 8.29 8.52 1xhnB1 TYR 68 HA -0.17 0.18 0.97 -0.75 4.56 4.78 1xhnB1 TYR 68 HB2 -0.03 0.10 0.19 -0.04 3.06 3.28 1xhnB1 TYR 68 HB3 0.04 -0.03 0.07 -0.04 2.98 3.03 1xhnB1 TYR 68 HD2 0.01 0.15 0.03 -0.04 7.15 7.30 1xhnB1 TYR 68 HE2 0.00 -0.03 -0.07 -0.04 6.85 6.71 1xhnB1 PHE 69 H 0.22 0.53 0.19 -0.55 8.34 8.73 1xhnB1 PHE 69 HA 0.20 0.30 0.74 -0.75 4.62 5.11 1xhnB1 PHE 69 HB2 0.16 -0.12 -0.17 -0.04 3.15 2.98 1xhnB1 PHE 69 HB3 0.16 0.02 -0.05 -0.04 3.06 3.15 1xhnB1 PHE 69 HD2 0.15 0.11 -0.24 -0.04 7.28 7.26 1xhnB1 PHE 69 HE2 0.11 -0.00 -0.32 -0.04 7.38 7.13 1xhnB1 PHE 69 HZ 0.09 0.01 -0.22 -0.04 7.32 7.16 1xhnB1 TYR 70 H 0.41 0.29 0.06 -0.55 8.29 8.50 1xhnB1 TYR 70 HA 0.05 0.24 0.79 -0.75 4.56 4.88 1xhnB1 TYR 70 HB2 0.09 0.02 -0.08 -0.04 3.06 3.05 1xhnB1 TYR 70 HB3 0.03 -0.02 0.10 -0.04 2.98 3.05 1xhnB1 TYR 70 HD2 -0.78 0.03 -0.19 -0.04 7.15 6.17 1xhnB1 TYR 70 HE2 -0.76 0.00 -0.24 -0.04 6.85 5.81 1xhnB1 LEU 71 H -0.26 0.66 0.23 -0.55 8.37 8.45 1xhnB1 LEU 71 HA 0.18 0.15 0.87 -0.75 4.35 4.79 1xhnB1 LEU 71 HB2 -1.04 0.04 -0.15 -0.04 1.64 0.45 1xhnB1 LEU 71 HB3 -0.19 -0.05 -0.07 -0.04 1.64 1.29 1xhnB1 LEU 71 HG 0.07 -0.05 -0.48 -0.04 1.64 1.14 1xhnB1 LEU 71 HD13 0.04 0.01 -0.24 -0.04 0.93 0.70 1xhnB1 LEU 71 HD23 0.04 0.05 -0.21 -0.04 0.89 0.73 1xhnB1 SER 72 H -0.13 0.14 0.18 -0.55 8.46 8.11 1xhnB1 SER 72 HA -0.40 0.43 0.86 -0.75 4.49 4.63 1xhnB1 SER 72 HB2 -1.92 0.08 -0.13 -0.04 3.95 1.94 1xhnB1 SER 72 HB3 -0.64 -0.10 0.08 -0.04 3.93 3.23 1xhnB1 PRO 73 HA 0.06 0.06 0.46 -0.51 4.44 4.51 1xhnB1 PRO 73 HB2 -0.08 0.02 -0.03 -0.04 2.28 2.15 1xhnB1 PRO 73 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 1xhnB1 PRO 73 HG2 -0.02 0.05 0.07 -0.04 2.03 2.10 1xhnB1 PRO 73 HG3 0.09 0.01 0.06 -0.04 2.03 2.14 1xhnB1 PRO 73 HD2 -0.18 0.34 0.27 -0.04 3.68 4.08 1xhnB1 PRO 73 HD3 0.14 0.32 0.25 -0.04 3.65 4.32 1xhnB1 LEU 74 H -0.23 0.15 -0.33 -0.55 8.37 7.42 1xhnB1 LEU 74 HA -0.13 0.09 0.47 -0.75 4.35 4.03 1xhnB1 LEU 74 HB2 -0.29 -0.01 0.03 -0.04 1.64 1.32 1xhnB1 LEU 74 HB3 -0.20 -0.03 -0.02 -0.04 1.64 1.35 1xhnB1 LEU 74 HG -0.28 0.04 0.01 -0.04 1.64 1.37 1xhnB1 LEU 74 HD13 -0.68 0.00 0.00 -0.04 0.93 0.22 1xhnB1 LEU 74 HD23 -0.19 -0.00 0.01 -0.04 0.89 0.66 1xhnB1 GLN 75 H -0.10 0.42 -0.29 -0.55 8.47 7.94 1xhnB1 GLN 75 HA -0.05 0.05 0.36 -0.75 4.36 3.97 1xhnB1 GLN 75 HB2 -0.02 0.17 0.17 -0.04 2.15 2.43 1xhnB1 GLN 75 HB3 0.00 -0.17 -0.02 -0.04 2.02 1.79 1xhnB1 GLN 75 HG2 -0.00 0.04 0.07 -0.04 2.40 2.46 1xhnB1 GLN 75 HG3 -0.08 -0.02 0.11 -0.04 2.39 2.36 1xhnB1 GLN 75 HE21 0.07 0.10 0.04 -0.04 6.97 7.14 1xhnB1 GLN 75 HE22 0.04 -0.05 0.05 -0.04 7.69 7.69 1xhnB1 LEU 76 H -0.02 0.17 0.20 -0.55 8.37 8.17 1xhnB1 LEU 76 HA -0.09 0.10 0.42 -0.75 4.35 4.02 1xhnB1 LEU 76 HB2 0.06 -0.02 0.13 -0.04 1.64 1.77 1xhnB1 LEU 76 HB3 -0.25 0.01 0.03 -0.04 1.64 1.39 1xhnB1 LEU 76 HG -0.02 0.01 0.16 -0.04 1.64 1.75 1xhnB1 LEU 76 HD13 0.11 0.01 0.06 -0.04 0.93 1.06 1xhnB1 LEU 76 HD23 -0.11 0.01 0.05 -0.04 0.89 0.80 1xhnB1 SER 77 H 0.04 0.10 -0.16 -0.55 8.46 7.89 1xhnB1 SER 77 HA 0.04 0.09 0.26 -0.75 4.49 4.12 1xhnB1 SER 77 HB2 0.03 -0.03 -0.04 -0.04 3.95 3.87 1xhnB1 SER 77 HB3 0.02 0.09 -0.15 -0.04 3.93 3.85 1xhnB1 VAL 78 H 0.01 0.09 -0.38 -0.55 8.24 7.42 1xhnB1 VAL 78 HA 0.07 0.07 0.48 -0.75 4.13 4.00 1xhnB1 VAL 78 HB 0.04 0.19 0.08 -0.04 2.12 2.39 1xhnB1 VAL 78 HG13 0.22 -0.01 -0.19 -0.04 0.97 0.95 1xhnB1 VAL 78 HG23 0.08 -0.04 -0.13 -0.04 0.95 0.81 1xhnB1 SER 79 H -0.03 0.49 -0.12 -0.55 8.46 8.26 1xhnB1 SER 79 HA -0.03 0.03 0.40 -0.75 4.49 4.13 1xhnB1 SER 79 HB2 -0.08 0.09 0.14 -0.04 3.95 4.05 1xhnB1 SER 79 HB3 -0.06 -0.08 -0.01 -0.04 3.93 3.74 1xhnB1 ASN 80 H -0.04 0.41 -0.31 -0.55 8.53 8.04 1xhnB1 ASN 80 HA -0.04 -0.01 0.47 -0.75 4.76 4.43 1xhnB1 ASN 80 HB2 -0.00 0.10 0.12 -0.04 2.88 3.06 1xhnB1 ASN 80 HB3 0.00 0.15 0.03 -0.04 2.79 2.93 1xhnB1 ASN 80 HD21 -0.49 -0.13 -0.18 -0.04 7.03 6.20 1xhnB1 ASN 80 HD22 0.01 0.01 -0.26 -0.04 7.74 7.46 1xhnB1 LEU 81 H 0.02 0.42 -0.12 -0.55 8.37 8.14 1xhnB1 LEU 81 HA 0.02 0.37 0.27 -0.75 4.35 4.25 1xhnB1 LEU 81 HB2 0.06 0.00 0.11 -0.04 1.64 1.76 1xhnB1 LEU 81 HB3 0.05 -0.02 0.03 -0.04 1.64 1.65 1xhnB1 LEU 81 HG 0.03 0.09 0.02 -0.04 1.64 1.74 1xhnB1 LEU 81 HD13 0.04 -0.05 -0.16 -0.04 0.93 0.73 1xhnB1 LEU 81 HD23 0.05 0.05 -0.04 -0.04 0.89 0.91 1xhnB1 GLN 82 H 0.00 0.45 -0.32 -0.55 8.47 8.05 1xhnB1 GLN 82 HA -0.02 -0.00 0.44 -0.75 4.36 4.03 1xhnB1 GLN 82 HB2 -0.02 0.00 0.09 -0.04 2.15 2.17 1xhnB1 GLN 82 HB3 -0.03 0.00 0.02 -0.04 2.02 1.97 1xhnB1 GLN 82 HG2 -0.03 0.00 -0.01 -0.04 2.40 2.32 1xhnB1 GLN 82 HG3 0.00 0.27 0.00 -0.04 2.39 2.63 1xhnB1 GLN 82 HE21 -0.04 -0.03 -0.04 -0.04 6.97 6.83 1xhnB1 GLN 82 HE22 -0.03 -0.03 -0.07 -0.04 7.69 7.52 1xhnB1 GLU 83 H -0.01 0.39 -0.30 -0.55 8.60 8.12 1xhnB1 GLU 83 HA -0.01 0.11 0.86 -0.75 4.29 4.49 1xhnB1 GLU 83 HB2 -0.01 0.11 0.08 -0.04 2.09 2.22 1xhnB1 GLU 83 HB3 -0.01 -0.09 0.11 -0.04 1.99 1.97 1xhnB1 GLU 83 HG2 -0.02 0.18 0.03 -0.04 2.34 2.48 1xhnB1 GLU 83 HG3 -0.02 -0.08 0.02 -0.04 2.34 2.22 1xhnB1 ASN 84 H -0.00 0.41 -0.15 -0.55 8.53 8.23 1xhnB1 ASN 84 HA -0.02 0.04 0.53 -0.75 4.76 4.55 1xhnB1 ASN 84 HB2 0.04 0.08 -0.07 -0.04 2.88 2.89 1xhnB1 ASN 84 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 1xhnB1 ASN 84 HD21 0.19 -0.04 0.01 -0.04 7.03 7.14 1xhnB1 ASN 84 HD22 0.09 0.02 0.01 -0.04 7.74 7.82 1xhnB1 PRO 85 HA -0.01 0.12 0.62 -0.51 4.44 4.66 1xhnB1 PRO 85 HB2 -0.08 -0.08 0.18 -0.04 2.28 2.26 1xhnB1 PRO 85 HB3 -0.06 0.15 0.16 -0.04 2.02 2.22 1xhnB1 PRO 85 HG2 -0.49 -0.03 -0.05 -0.04 2.03 1.42 1xhnB1 PRO 85 HG3 -0.20 0.00 0.04 -0.04 2.03 1.84 1xhnB1 PRO 85 HD2 -0.23 0.03 0.18 -0.04 3.68 3.62 1xhnB1 PRO 85 HD3 -0.10 0.20 0.06 -0.04 3.65 3.76 1xhnB1 TYR 86 H -0.07 0.01 -0.28 -0.55 8.29 7.40 1xhnB1 TYR 86 HA 0.06 0.25 0.88 -0.75 4.56 5.00 1xhnB1 TYR 86 HB2 0.04 -0.04 0.04 -0.04 3.06 3.06 1xhnB1 TYR 86 HB3 0.06 0.02 -0.00 -0.04 2.98 3.01 1xhnB1 TYR 86 HD2 0.05 0.11 -0.02 -0.04 7.15 7.25 1xhnB1 TYR 86 HE2 0.04 -0.02 -0.03 -0.04 6.85 6.79 1xhnB1 ALA 87 H 0.23 0.62 0.44 -0.55 8.40 9.14 1xhnB1 ALA 87 HA 0.11 0.33 0.82 -0.75 4.34 4.85 1xhnB1 ALA 87 HB3 0.09 -0.01 -0.20 -0.04 1.41 1.25 1xhnB1 THR 88 H 0.08 0.41 0.31 -0.55 8.28 8.54 1xhnB1 THR 88 HA 0.12 0.31 1.02 -0.75 4.39 5.09 1xhnB1 THR 88 HB 0.02 -0.08 0.13 -0.04 4.32 4.36 1xhnB1 THR 88 HG23 0.02 0.01 -0.23 -0.04 1.22 0.99 1xhnB1 LEU 89 H 0.12 0.86 0.36 -0.55 8.37 9.17 1xhnB1 LEU 89 HA 0.10 0.18 0.97 -0.75 4.35 4.85 1xhnB1 LEU 89 HB2 0.21 -0.11 -0.04 -0.04 1.64 1.67 1xhnB1 LEU 89 HB3 0.14 0.08 0.18 -0.04 1.64 2.00 1xhnB1 LEU 89 HG 0.11 0.03 -0.23 -0.04 1.64 1.51 1xhnB1 LEU 89 HD13 0.23 0.01 -0.26 -0.04 0.93 0.86 1xhnB1 LEU 89 HD23 0.21 -0.01 -0.13 -0.04 0.89 0.92 1xhnB1 THR 90 H 0.07 0.62 0.32 -0.55 8.28 8.75 1xhnB1 THR 90 HA 0.07 0.49 1.06 -0.75 4.39 5.26 1xhnB1 THR 90 HB 0.05 -0.03 -0.09 -0.04 4.32 4.20 1xhnB1 THR 90 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 1xhnB1 THR 92 HA 0.05 0.06 0.48 -0.75 4.39 4.22 1xhnB1 THR 92 HB 0.01 0.05 0.13 -0.04 4.32 4.46 1xhnB1 THR 92 HG23 -0.06 -0.02 -0.00 -0.04 1.22 1.09 1xhnB1 LEU 93 H 0.03 0.69 0.20 -0.55 8.37 8.75 1xhnB1 LEU 93 HA -0.01 0.12 0.60 -0.75 4.35 4.31 1xhnB1 LEU 93 HB2 0.09 0.05 0.05 -0.04 1.64 1.79 1xhnB1 LEU 93 HB3 0.08 -0.16 0.09 -0.04 1.64 1.60 1xhnB1 LEU 93 HG -0.06 0.13 0.06 -0.04 1.64 1.74 1xhnB1 LEU 93 HD13 -0.63 -0.02 0.03 -0.04 0.93 0.27 1xhnB1 LEU 93 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.80 1xhnB1 ALA 94 H 0.07 0.20 -0.42 -0.55 8.40 7.70 1xhnB1 ALA 94 HA 0.13 -0.05 0.51 -0.75 4.34 4.19 1xhnB1 ALA 94 HB3 0.08 0.02 0.06 -0.04 1.41 1.53 1xhnB1 GLN 95 H -0.02 0.48 -0.45 -0.55 8.47 7.94 1xhnB1 GLN 95 HA 0.14 0.03 0.49 -0.75 4.36 4.27 1xhnB1 GLN 95 HB2 -0.23 0.14 0.12 -0.04 2.15 2.14 1xhnB1 GLN 95 HB3 -0.19 -0.09 0.14 -0.04 2.02 1.84 1xhnB1 GLN 95 HG2 -0.47 -0.11 0.04 -0.04 2.40 1.82 1xhnB1 GLN 95 HG3 -0.26 -0.05 0.07 -0.04 2.39 2.10 1xhnB1 GLN 95 HE21 -1.06 0.41 0.12 -0.04 6.97 6.41 1xhnB1 GLN 95 HE22 -1.31 -0.16 0.08 -0.04 7.69 6.26 1xhnB1 THR 96 H 0.07 0.32 -0.34 -0.55 8.28 7.78 1xhnB1 THR 96 HA 0.08 0.19 0.77 -0.75 4.39 4.68 1xhnB1 THR 96 HB 0.08 -0.07 0.23 -0.04 4.32 4.53 1xhnB1 THR 96 HG23 -0.01 0.05 -0.01 -0.04 1.22 1.20 1xhnB1 ASN 97 H 0.11 0.18 0.17 -0.55 8.53 8.44 1xhnB1 ASN 97 HA 0.08 0.24 0.82 -0.75 4.76 5.16 1xhnB1 ASN 97 HB2 0.06 0.06 0.10 -0.04 2.88 3.05 1xhnB1 ASN 97 HB3 0.06 0.02 0.06 -0.04 2.79 2.90 1xhnB1 ASN 97 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1xhnB1 ASN 97 HD22 0.05 0.09 0.02 -0.04 7.74 7.85 1xhnB1 PHE 98 H 0.27 0.14 -0.16 -0.55 8.34 8.04 1xhnB1 PHE 98 HA 0.16 0.04 0.29 -0.75 4.62 4.36 1xhnB1 PHE 98 HB2 0.13 0.02 0.11 -0.04 3.15 3.37 1xhnB1 PHE 98 HB3 0.11 0.10 0.04 -0.04 3.06 3.27 1xhnB1 PHE 98 HD2 0.16 -0.02 -0.11 -0.04 7.28 7.27 1xhnB1 PHE 98 HE2 0.08 0.11 0.03 -0.04 7.38 7.56 1xhnB1 PHE 98 HZ -0.06 0.03 0.02 -0.04 7.32 7.26 1xhnB1 CYS 99 H 0.25 0.28 -0.31 -0.55 8.50 8.17 1xhnB1 CYS 99 HA 0.06 0.06 0.42 -0.75 4.58 4.37 1xhnB1 CYS 99 HB2 0.16 0.03 -0.02 -0.04 2.97 3.10 1xhnB1 CYS 99 HB3 0.22 0.27 -0.05 -0.04 2.97 3.36 1xhnB1 LYS 100 H 0.05 0.17 -0.18 -0.55 8.42 7.91 1xhnB1 LYS 100 HA -0.01 0.05 0.37 -0.75 4.32 3.98 1xhnB1 LYS 100 HB2 0.02 0.06 0.17 -0.04 1.87 2.09 1xhnB1 LYS 100 HB3 -0.01 0.00 -0.00 -0.04 1.79 1.74 1xhnB1 LYS 100 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1xhnB1 LYS 100 HG3 0.04 -0.01 0.02 -0.04 1.46 1.47 1xhnB1 LYS 100 HD2 0.06 0.12 0.07 -0.04 1.69 1.89 1xhnB1 LYS 100 HD3 0.03 -0.03 0.03 -0.04 1.68 1.68 1xhnB1 LYS 100 HE2 0.06 0.07 0.02 -0.04 2.99 3.10 1xhnB1 LYS 100 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 1xhnB1 LYS 101 H -0.06 0.61 -0.13 -0.55 8.42 8.28 1xhnB1 LYS 101 HA -0.15 0.01 0.31 -0.75 4.32 3.74 1xhnB1 LYS 101 HB2 -0.09 -0.07 0.06 -0.04 1.87 1.73 1xhnB1 LYS 101 HB3 -0.11 0.14 0.06 -0.04 1.79 1.84 1xhnB1 LYS 101 HG2 -0.62 0.05 -0.29 -0.04 1.46 0.56 1xhnB1 LYS 101 HG3 -0.24 -0.05 -0.01 -0.04 1.46 1.13 1xhnB1 LYS 101 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 1xhnB1 LYS 101 HD3 -0.09 0.02 -0.05 -0.04 1.68 1.52 1xhnB1 LYS 101 HE2 -0.10 -0.02 -0.02 -0.04 2.99 2.81 1xhnB1 LYS 101 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1xhnB1 HIS 102 H -0.31 0.33 -0.26 -0.55 8.41 7.62 1xhnB1 HIS 102 HA -0.45 0.12 0.74 -0.75 4.63 4.29 1xhnB1 HIS 102 HB2 -1.49 0.06 0.07 -0.04 3.26 1.87 1xhnB1 HIS 102 HB3 -2.01 -0.06 0.06 -0.04 3.20 1.14 1xhnB1 HIS 102 HD2 -0.24 -0.04 0.01 -0.04 6.97 6.66 1xhnB1 HIS 102 HE1 -0.27 -0.04 -0.00 -0.04 7.75 7.39 1xhnB1 GLY 103 H -0.22 0.38 -0.30 -0.55 8.43 7.75 1xhnB1 GLY 103 HA2 -0.06 0.04 0.26 -0.51 4.01 3.74 1xhnB1 GLY 103 HA3 -0.08 0.01 0.37 -0.51 4.01 3.80 1xhnB1 PHE 104 H -0.12 0.43 -0.08 -0.55 8.34 8.02 1xhnB1 PHE 104 HA 0.04 0.04 0.57 -0.75 4.62 4.52 1xhnB1 PHE 104 HB2 0.05 -0.04 -0.01 -0.04 3.15 3.11 1xhnB1 PHE 104 HB3 0.06 -0.04 -0.15 -0.04 3.06 2.88 1xhnB1 PHE 104 HD2 0.03 0.02 -0.26 -0.04 7.28 7.03 1xhnB1 PHE 104 HE2 -0.16 0.00 -0.05 -0.04 7.38 7.13 1xhnB1 PHE 104 HZ -0.05 -0.03 -0.02 -0.04 7.32 7.18 1xhnB1 ASP 105 H 0.17 0.12 0.12 -0.55 8.40 8.26 1xhnB1 ASP 105 HA 0.09 0.15 0.51 -0.75 4.63 4.62 1xhnB1 ASP 105 HB2 0.08 0.07 0.14 -0.04 2.71 2.95 1xhnB1 ASP 105 HB3 0.08 -0.12 0.06 -0.04 2.70 2.67 1xhnB1 PRO 106 HA 0.08 0.10 0.37 -0.51 4.44 4.48 1xhnB1 PRO 106 HB2 0.01 -0.00 -0.07 -0.04 2.28 2.19 1xhnB1 PRO 106 HB3 0.03 0.05 0.06 -0.04 2.02 2.12 1xhnB1 PRO 106 HG2 0.04 0.02 0.06 -0.04 2.03 2.11 1xhnB1 PRO 106 HG3 0.06 0.08 0.08 -0.04 2.03 2.21 1xhnB1 PRO 106 HD2 0.05 0.03 0.19 -0.04 3.68 3.91 1xhnB1 PRO 106 HD3 0.07 0.19 0.21 -0.04 3.65 4.07 1xhnB1 GLN 107 H 0.03 -0.01 -0.33 -0.55 8.47 7.61 1xhnB1 GLN 107 HA -0.05 0.24 0.70 -0.75 4.36 4.49 1xhnB1 GLN 107 HB2 -0.00 -0.03 0.00 -0.04 2.15 2.08 1xhnB1 GLN 107 HB3 0.02 -0.05 -0.06 -0.04 2.02 1.89 1xhnB1 GLN 107 HG2 0.01 -0.00 0.04 -0.04 2.40 2.41 1xhnB1 GLN 107 HG3 -0.03 0.05 0.04 -0.04 2.39 2.41 1xhnB1 GLN 107 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.88 1xhnB1 GLN 107 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1xhnB1 SER 108 H 0.05 0.34 -0.33 -0.55 8.46 7.98 1xhnB1 SER 108 HA 0.03 0.07 0.47 -0.75 4.49 4.30 1xhnB1 SER 108 HB2 0.06 -0.05 0.09 -0.04 3.95 4.01 1xhnB1 SER 108 HB3 0.04 0.14 0.06 -0.04 3.93 4.13 1xhnB1 PRO 109 HA -0.00 0.25 0.14 -0.51 4.44 4.32 1xhnB1 PRO 109 HB2 -0.24 -0.04 -0.40 -0.04 2.28 1.56 1xhnB1 PRO 109 HB3 -0.08 0.09 -0.08 -0.04 2.02 1.91 1xhnB1 PRO 109 HG2 -0.74 -0.09 -0.24 -0.04 2.03 0.91 1xhnB1 PRO 109 HG3 -0.11 0.03 -0.11 -0.04 2.03 1.79 1xhnB1 PRO 109 HD2 -0.03 -0.01 0.15 -0.04 3.68 3.74 1xhnB1 PRO 109 HD3 0.02 0.23 0.16 -0.04 3.65 4.02 1xhnB1 LEU 110 H -0.38 -0.02 -0.45 -0.55 8.37 6.98 1xhnB1 LEU 110 HA -0.36 0.16 0.39 -0.75 4.35 3.79 1xhnB1 LEU 110 HB2 -0.99 -0.05 -0.08 -0.04 1.64 0.48 1xhnB1 LEU 110 HB3 -1.87 0.03 -0.05 -0.04 1.64 -0.29 1xhnB1 LEU 110 HG -0.61 -0.08 -0.04 -0.04 1.64 0.86 1xhnB1 LEU 110 HD13 -0.23 0.00 -0.02 -0.04 0.93 0.64 1xhnB1 LEU 110 HD23 -0.42 0.01 -0.06 -0.04 0.89 0.37 1xhnB1 CYS 111 H -0.07 0.19 -0.42 -0.55 8.50 7.66 1xhnB1 CYS 111 HA 0.38 -0.04 0.59 -0.75 4.58 4.76 1xhnB1 CYS 111 HB2 0.25 -0.08 -0.18 -0.04 2.97 2.93 1xhnB1 CYS 111 HB3 0.12 0.27 0.05 -0.04 2.97 3.37 1xhnB1 VAL 112 H 0.10 0.09 0.03 -0.55 8.24 7.92 1xhnB1 VAL 112 HA 0.00 0.40 0.12 -0.75 4.13 3.90 1xhnB1 VAL 112 HB -0.07 -0.14 0.11 -0.04 2.12 1.97 1xhnB1 VAL 112 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 1xhnB1 VAL 112 HG23 -0.08 0.02 0.10 -0.04 0.95 0.96 1xhnB1 HIS 113 H -0.04 0.50 0.37 -0.55 8.41 8.70 1xhnB1 HIS 113 HA -0.01 0.06 0.44 -0.75 4.63 4.36 1xhnB1 HIS 113 HB2 -0.01 0.02 0.28 -0.04 3.26 3.51 1xhnB1 HIS 113 HB3 -0.00 0.10 0.16 -0.04 3.20 3.41 1xhnB1 HIS 113 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 1xhnB1 HIS 113 HE1 -0.01 -0.02 -0.06 -0.04 7.75 7.62 1xhnB1 ILE 114 H 0.07 0.30 0.16 -0.55 8.25 8.22 1xhnB1 ILE 114 HA -0.04 0.21 0.81 -0.75 4.18 4.40 1xhnB1 ILE 114 HB 0.04 0.07 0.18 -0.04 1.89 2.14 1xhnB1 ILE 114 HG12 0.03 -0.04 0.00 -0.04 1.49 1.45 1xhnB1 ILE 114 HG13 0.04 0.13 -0.10 -0.04 1.21 1.24 1xhnB1 ILE 114 HG23 0.01 -0.04 -0.19 -0.04 0.93 0.67 1xhnB1 ILE 114 HD13 0.06 -0.01 -0.02 -0.04 0.88 0.87 1xhnB1 LEU 116 HA 0.07 -0.00 0.52 -0.75 4.35 4.19 1xhnB1 LEU 116 HB2 0.05 -0.05 0.13 -0.04 1.64 1.73 1xhnB1 LEU 116 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.54 1xhnB1 LEU 116 HG 0.01 0.03 -0.13 -0.04 1.64 1.51 1xhnB1 LEU 116 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 1xhnB1 LEU 116 HD23 -0.24 -0.03 0.04 -0.04 0.89 0.61 1xhnB1 SER 117 H 0.18 0.54 0.42 -0.55 8.46 9.05 1xhnB1 SER 117 HA 0.17 0.35 1.33 -0.75 4.49 5.59 1xhnB1 SER 117 HB2 0.39 -0.00 0.01 -0.04 3.95 4.30 1xhnB1 SER 117 HB3 0.39 -0.12 0.12 -0.04 3.93 4.27 1xhnB1 GLY 118 H 0.18 0.69 0.43 -0.55 8.43 9.19 1xhnB1 GLY 118 HA2 0.18 -0.08 0.53 -0.51 4.01 4.12 1xhnB1 GLY 118 HA3 0.13 0.37 0.61 -0.51 4.01 4.61 1xhnB1 THR 119 H 0.13 0.39 0.32 -0.55 8.28 8.58 1xhnB1 THR 119 HA 0.10 0.37 1.15 -0.75 4.39 5.26 1xhnB1 THR 119 HB -0.04 0.09 -0.01 -0.04 4.32 4.32 1xhnB1 THR 119 HG23 -0.10 -0.03 -0.16 -0.04 1.22 0.89 1xhnB1 VAL 120 H 0.07 0.64 0.30 -0.55 8.24 8.70 1xhnB1 VAL 120 HA 0.19 0.34 1.07 -0.75 4.13 4.98 1xhnB1 VAL 120 HB 0.10 0.02 0.07 -0.04 2.12 2.27 1xhnB1 VAL 120 HG13 0.22 -0.02 -0.25 -0.04 0.97 0.87 1xhnB1 VAL 120 HG23 0.15 -0.01 -0.24 -0.04 0.95 0.81 1xhnB1 THR 121 H 0.18 0.52 0.30 -0.55 8.28 8.74 1xhnB1 THR 121 HA 0.11 0.19 0.94 -0.75 4.39 4.88 1xhnB1 THR 121 HB 0.08 0.07 0.01 -0.04 4.32 4.44 1xhnB1 THR 121 HG23 0.05 -0.01 -0.21 -0.04 1.22 1.01 1xhnB1 LYS 122 H 0.10 0.12 0.11 -0.55 8.42 8.19 1xhnB1 LYS 122 HA 0.38 0.16 0.70 -0.75 4.32 4.81 1xhnB1 LYS 122 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1xhnB1 LYS 122 HB3 0.12 0.09 0.07 -0.04 1.79 2.03 1xhnB1 LYS 122 HG2 -0.44 0.02 -0.03 -0.04 1.46 0.98 1xhnB1 LYS 122 HG3 -0.08 -0.05 0.08 -0.04 1.46 1.37 1xhnB1 LYS 122 HD2 -0.19 -0.02 0.01 -0.04 1.69 1.45 1xhnB1 LYS 122 HD3 -0.20 0.01 0.00 -0.04 1.68 1.45 1xhnB1 LYS 122 HE2 -0.45 -0.01 -0.02 -0.04 2.99 2.47 1xhnB1 LYS 122 HE3 -1.47 0.02 -0.04 -0.04 2.99 1.46 1xhnB1 VAL 123 H 0.33 0.65 0.26 -0.55 8.24 8.92 1xhnB1 VAL 123 HA 0.17 -0.01 0.37 -0.75 4.13 3.91 1xhnB1 VAL 123 HB 0.26 0.01 -0.04 -0.04 2.12 2.31 1xhnB1 VAL 123 HG13 0.07 0.06 -0.05 -0.04 0.97 1.01 1xhnB1 VAL 123 HG23 0.32 -0.02 -0.27 -0.04 0.95 0.94 1xhnB1 ASN 124 H 0.09 0.05 0.14 -0.55 8.53 8.26 1xhnB1 ASN 124 HA 0.07 0.24 0.74 -0.75 4.76 5.04 1xhnB1 ASN 124 HB2 0.03 -0.08 0.17 -0.04 2.88 2.96 1xhnB1 ASN 124 HB3 0.05 0.12 0.11 -0.04 2.79 3.02 1xhnB1 ASN 124 HD21 0.02 0.03 0.00 -0.04 7.03 7.05 1xhnB1 ASN 124 HD22 0.03 0.08 0.03 -0.04 7.74 7.83 1xhnB1 GLU 125 H 0.03 0.15 0.14 -0.55 8.60 8.37 1xhnB1 GLU 125 HA 0.03 0.14 0.27 -0.75 4.29 3.97 1xhnB1 GLU 125 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 1xhnB1 GLU 125 HB3 0.02 0.04 0.12 -0.04 1.99 2.14 1xhnB1 GLU 125 HG2 0.02 -0.03 0.16 -0.04 2.34 2.44 1xhnB1 GLU 125 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 1xhnB1 THR 126 H 0.01 -0.00 -0.20 -0.55 8.28 7.54 1xhnB1 THR 126 HA -0.02 0.09 0.36 -0.75 4.39 4.07 1xhnB1 THR 126 HB -0.01 0.06 -0.05 -0.04 4.32 4.28 1xhnB1 THR 126 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.19 1xhnB1 GLU 127 H 0.00 0.11 -0.32 -0.55 8.60 7.84 1xhnB1 GLU 127 HA -0.04 0.13 0.38 -0.75 4.29 4.01 1xhnB1 GLU 127 HB2 0.03 -0.06 0.01 -0.04 2.09 2.03 1xhnB1 GLU 127 HB3 0.05 0.02 0.09 -0.04 1.99 2.12 1xhnB1 GLU 127 HG2 0.05 -0.05 0.07 -0.04 2.34 2.37 1xhnB1 GLU 127 HG3 0.06 0.03 0.00 -0.04 2.34 2.39 1xhnB1 ASP 129 HA -0.27 -0.06 0.34 -0.75 4.63 3.89 1xhnB1 ASP 129 HB2 -0.12 0.07 0.03 -0.04 2.71 2.65 1xhnB1 ASP 129 HB3 -0.15 -0.01 -0.08 -0.04 2.70 2.42 1xhnB1 ILE 130 H -0.19 0.27 -0.61 -0.55 8.25 7.17 1xhnB1 ILE 130 HA -0.13 0.07 0.72 -0.75 4.18 4.09 1xhnB1 ILE 130 HB -0.09 -0.01 0.07 -0.04 1.89 1.83 1xhnB1 ILE 130 HG12 0.02 0.02 0.00 -0.04 1.49 1.49 1xhnB1 ILE 130 HG13 -0.07 0.01 -0.13 -0.04 1.21 0.98 1xhnB1 ILE 130 HG23 -0.11 0.01 0.04 -0.04 0.93 0.83 1xhnB1 ILE 130 HD13 0.00 -0.01 0.08 -0.04 0.88 0.91 1xhnB1 ALA 131 H -0.49 0.68 0.30 -0.55 8.40 8.34 1xhnB1 ALA 131 HA -1.35 0.09 0.45 -0.75 4.34 2.77 1xhnB1 ALA 131 HB3 -0.58 0.01 0.01 -0.04 1.41 0.80 1xhnB1 LYS 132 H -0.80 0.16 -0.28 -0.55 8.42 6.94 1xhnB1 LYS 132 HA -1.02 0.07 0.38 -0.75 4.32 2.99 1xhnB1 LYS 132 HB2 -1.24 -0.00 0.02 -0.04 1.87 0.61 1xhnB1 LYS 132 HB3 -0.56 0.07 0.07 -0.04 1.79 1.33 1xhnB1 LYS 132 HG2 -0.55 0.02 -0.25 -0.04 1.46 0.64 1xhnB1 LYS 132 HG3 -1.37 -0.01 -0.02 -0.04 1.46 0.02 1xhnB1 LYS 132 HD2 -0.20 -0.01 -0.03 -0.04 1.69 1.42 1xhnB1 LYS 132 HD3 -0.25 0.00 -0.02 -0.04 1.68 1.37 1xhnB1 LYS 132 HE2 -0.15 -0.01 -0.05 -0.04 2.99 2.75 1xhnB1 LYS 132 HE3 -0.47 0.03 -0.03 -0.04 2.99 2.47 1xhnB1 HIS 133 H -0.24 0.49 -0.21 -0.55 8.41 7.90 1xhnB1 HIS 133 HA -0.15 0.00 0.39 -0.75 4.63 4.12 1xhnB1 HIS 133 HB2 -0.17 0.07 0.15 -0.04 3.26 3.26 1xhnB1 HIS 133 HB3 -0.17 0.06 0.18 -0.04 3.20 3.23 1xhnB1 HIS 133 HD2 -0.06 0.03 -0.08 -0.04 6.97 6.82 1xhnB1 HIS 133 HE1 -0.03 -0.02 -0.01 -0.04 7.75 7.65 1xhnB1 SER 134 H -0.15 0.68 -0.08 -0.55 8.46 8.37 1xhnB1 SER 134 HA -0.08 -0.05 0.41 -0.75 4.49 4.02 1xhnB1 SER 134 HB2 -0.17 0.09 0.09 -0.04 3.95 3.92 1xhnB1 SER 134 HB3 0.11 -0.08 -0.19 -0.04 3.93 3.73 1xhnB1 LEU 135 H -0.13 0.49 -0.36 -0.55 8.37 7.82 1xhnB1 LEU 135 HA 0.13 0.06 0.14 -0.75 4.35 3.93 1xhnB1 LEU 135 HB2 0.05 0.08 0.08 -0.04 1.64 1.80 1xhnB1 LEU 135 HB3 0.13 -0.05 -0.15 -0.04 1.64 1.54 1xhnB1 LEU 135 HG 0.12 0.01 -0.11 -0.04 1.64 1.61 1xhnB1 LEU 135 HD13 0.29 -0.04 -0.36 -0.04 0.93 0.78 1xhnB1 LEU 135 HD23 0.13 0.06 -0.28 -0.04 0.89 0.76 1xhnB1 PHE 136 H 0.07 0.75 0.03 -0.55 8.34 8.64 1xhnB1 PHE 136 HA -0.19 0.18 0.26 -0.75 4.62 4.11 1xhnB1 PHE 136 HB2 -0.15 0.07 0.09 -0.04 3.15 3.12 1xhnB1 PHE 136 HB3 -0.14 -0.05 -0.01 -0.04 3.06 2.82 1xhnB1 PHE 136 HD2 -0.20 -0.09 -0.10 -0.04 7.28 6.85 1xhnB1 PHE 136 HE2 -0.73 -0.05 -0.05 -0.04 7.38 6.51 1xhnB1 PHE 136 HZ -0.42 -0.05 -0.07 -0.04 7.32 6.74 1xhnB1 ILE 137 H -0.11 0.43 -0.23 -0.55 8.25 7.79 1xhnB1 ILE 137 HA -0.09 0.01 0.51 -0.75 4.18 3.86 1xhnB1 ILE 137 HB -0.24 0.16 0.10 -0.04 1.89 1.86 1xhnB1 ILE 137 HG12 -0.58 0.17 0.09 -0.04 1.49 1.13 1xhnB1 ILE 137 HG13 -0.52 -0.10 0.02 -0.04 1.21 0.58 1xhnB1 ILE 137 HG23 -0.11 -0.03 -0.04 -0.04 0.93 0.70 1xhnB1 ILE 137 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1xhnB1 ARG 138 H -0.06 0.32 -0.23 -0.55 8.46 7.94 1xhnB1 ARG 138 HA -0.15 0.00 0.51 -0.75 4.34 3.95 1xhnB1 ARG 138 HB2 -0.06 -0.01 0.13 -0.04 1.90 1.93 1xhnB1 ARG 138 HB3 0.05 0.10 0.12 -0.04 1.80 2.02 1xhnB1 ARG 138 HG2 -0.07 0.15 0.15 -0.04 1.67 1.86 1xhnB1 ARG 138 HG3 -0.47 -0.07 0.07 -0.04 1.67 1.16 1xhnB1 ARG 138 HD2 -0.15 -0.02 0.04 -0.04 3.22 3.05 1xhnB1 ARG 138 HD3 -0.15 -0.09 0.09 -0.04 3.22 3.04 1xhnB1 HIS 139 H -0.00 0.52 -0.22 -0.55 8.41 8.17 1xhnB1 HIS 139 HA -0.09 0.09 0.85 -0.75 4.63 4.73 1xhnB1 HIS 139 HB2 -0.18 0.09 0.10 -0.04 3.26 3.24 1xhnB1 HIS 139 HB3 -0.21 -0.17 0.10 -0.04 3.20 2.88 1xhnB1 HIS 139 HD2 0.02 0.02 -0.11 -0.04 6.97 6.85 1xhnB1 HIS 139 HE1 0.17 -0.00 0.16 -0.04 7.75 8.03 1xhnB1 PRO 140 HA -0.22 0.19 0.46 -0.51 4.44 4.36 1xhnB1 PRO 140 HB2 -0.09 -0.08 -0.02 -0.04 2.28 2.05 1xhnB1 PRO 140 HB3 -0.10 -0.02 0.10 -0.04 2.02 1.96 1xhnB1 PRO 140 HG2 -0.07 -0.06 0.05 -0.04 2.03 1.91 1xhnB1 PRO 140 HG3 -0.09 0.15 0.05 -0.04 2.03 2.10 1xhnB1 PRO 140 HD2 -0.10 -0.00 0.11 -0.04 3.68 3.65 1xhnB1 PRO 140 HD3 -0.12 0.32 -0.54 -0.04 3.65 3.26 1xhnB1 GLU 141 H -0.14 0.09 -0.32 -0.55 8.60 7.69 1xhnB1 GLU 141 HA -0.13 0.05 0.33 -0.75 4.29 3.78 1xhnB1 GLU 141 HB2 0.03 -0.00 0.05 -0.04 2.09 2.12 1xhnB1 GLU 141 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 1xhnB1 GLU 141 HG2 0.42 -0.03 0.07 -0.04 2.34 2.75 1xhnB1 GLU 141 HG3 0.11 -0.01 0.04 -0.04 2.34 2.43 1xhnB1 LYS 143 HA -0.46 -0.08 0.30 -0.75 4.32 3.33 1xhnB1 LYS 143 HB2 -0.26 0.16 -0.03 -0.04 1.87 1.69 1xhnB1 LYS 143 HB3 -0.13 -0.09 -0.03 -0.04 1.79 1.49 1xhnB1 LYS 143 HG2 -0.03 -0.08 0.04 -0.04 1.46 1.34 1xhnB1 LYS 143 HG3 -0.59 -0.00 0.10 -0.04 1.46 0.93 1xhnB1 LYS 143 HD2 -0.21 0.22 0.15 -0.04 1.69 1.81 1xhnB1 LYS 143 HD3 -0.09 -0.09 0.02 -0.04 1.68 1.49 1xhnB1 LYS 143 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 1xhnB1 LYS 143 HE3 0.06 -0.05 -0.02 -0.04 2.99 2.93 1xhnB1 THR 144 H -0.29 0.55 -0.35 -0.55 8.28 7.65 1xhnB1 THR 144 HA -0.00 0.07 0.72 -0.75 4.39 4.42 1xhnB1 THR 144 HB 0.02 -0.11 0.12 -0.04 4.32 4.31 1xhnB1 THR 144 HG23 -0.07 0.02 -0.10 -0.04 1.22 1.03 1xhnB1 TRP 145 H -0.12 0.17 -0.02 -0.55 7.97 7.46 1xhnB1 TRP 145 HA -0.15 0.04 0.39 -0.75 4.62 4.15 1xhnB1 TRP 145 HB2 -0.69 0.00 -0.09 -0.04 3.23 2.40 1xhnB1 TRP 145 HB3 -0.70 -0.03 -0.06 -0.04 3.23 2.40 1xhnB1 TRP 145 HD1 -0.20 -0.01 -0.10 -0.04 7.22 6.87 1xhnB1 TRP 145 HE1 -0.16 -0.06 0.00 -0.04 10.20 9.94 1xhnB1 TRP 145 HE3 -2.76 -0.04 -0.14 -0.04 7.59 4.61 1xhnB1 TRP 145 HZ2 -0.13 -0.02 0.00 -0.04 7.44 7.25 1xhnB1 TRP 145 HZ3 -0.45 0.14 -0.04 -0.04 7.13 6.74 1xhnB1 TRP 145 HH2 -0.13 -0.02 0.04 -0.04 7.19 7.04 1xhnB1 PRO 146 HA 0.13 0.08 0.42 -0.51 4.44 4.57 1xhnB1 PRO 146 HB2 -0.10 -0.10 0.04 -0.04 2.28 2.07 1xhnB1 PRO 146 HB3 -0.02 0.06 0.11 -0.04 2.02 2.14 1xhnB1 PRO 146 HG2 -1.04 -0.02 0.09 -0.04 2.03 1.02 1xhnB1 PRO 146 HG3 -0.27 0.06 0.09 -0.04 2.03 1.86 1xhnB1 PRO 146 HD2 0.11 0.08 0.15 -0.04 3.68 3.97 1xhnB1 PRO 146 HD3 -0.05 0.18 0.22 -0.04 3.65 3.96 1xhnB1 SER 147 H 0.17 0.20 0.20 -0.55 8.46 8.49 1xhnB1 SER 147 HA 0.34 0.11 0.27 -0.75 4.49 4.46 1xhnB1 SER 147 HB2 0.15 0.01 0.09 -0.04 3.95 4.16 1xhnB1 SER 147 HB3 0.16 0.11 0.15 -0.04 3.93 4.31 1xhnB1 SER 148 H 0.15 0.06 -0.30 -0.55 8.46 7.82 1xhnB1 SER 148 HA 0.06 0.10 0.34 -0.75 4.49 4.23 1xhnB1 SER 148 HB2 0.06 0.02 0.10 -0.04 3.95 4.09 1xhnB1 SER 148 HB3 0.10 -0.03 0.07 -0.04 3.93 4.02 1xhnB1 HIS 149 H 0.11 0.52 -0.50 -0.55 8.41 7.99 1xhnB1 HIS 149 HA -0.28 0.11 0.61 -0.75 4.63 4.31 1xhnB1 HIS 149 HB2 -0.78 0.15 -0.00 -0.04 3.26 2.59 1xhnB1 HIS 149 HB3 -0.93 -0.11 0.08 -0.04 3.20 2.20 1xhnB1 HIS 149 HD2 -0.17 -0.03 -0.01 -0.04 6.97 6.71 1xhnB1 HIS 149 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 1xhnB1 ASN 150 H -0.11 0.43 -0.18 -0.55 8.53 8.11 1xhnB1 ASN 150 HA -0.02 0.07 0.28 -0.75 4.76 4.32 1xhnB1 ASN 150 HB2 -0.09 0.01 -0.32 -0.04 2.88 2.44 1xhnB1 ASN 150 HB3 -0.12 0.06 -0.02 -0.04 2.79 2.66 1xhnB1 ASN 150 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 1xhnB1 ASN 150 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 1xhnB1 TRP 151 H -0.12 0.03 -0.06 -0.55 7.97 7.28 1xhnB1 TRP 151 HA -0.28 0.25 0.30 -0.75 4.62 4.14 1xhnB1 TRP 151 HB2 -0.29 -0.03 -0.03 -0.04 3.23 2.84 1xhnB1 TRP 151 HB3 -1.63 0.01 -0.15 -0.04 3.23 1.41 1xhnB1 TRP 151 HD1 0.06 -0.01 -0.22 -0.04 7.22 7.01 1xhnB1 TRP 151 HE1 -0.01 0.16 -0.24 -0.04 10.20 10.07 1xhnB1 TRP 151 HE3 -0.39 0.04 -0.53 -0.04 7.59 6.67 1xhnB1 TRP 151 HZ2 -0.36 -0.03 -0.04 -0.04 7.44 6.97 1xhnB1 TRP 151 HZ3 -0.08 -0.00 -0.08 -0.04 7.13 6.93 1xhnB1 TRP 151 HH2 -0.42 -0.03 -0.04 -0.04 7.19 6.66 1xhnB1 PHE 152 H -0.36 0.63 0.38 -0.55 8.34 8.44 1xhnB1 PHE 152 HA 0.01 0.12 0.73 -0.75 4.62 4.73 1xhnB1 PHE 152 HB2 0.11 0.00 0.11 -0.04 3.15 3.33 1xhnB1 PHE 152 HB3 0.04 0.07 -0.02 -0.04 3.06 3.10 1xhnB1 PHE 152 HD2 0.05 0.18 -0.17 -0.04 7.28 7.31 1xhnB1 PHE 152 HE2 0.04 -0.05 -0.31 -0.04 7.38 7.02 1xhnB1 PHE 152 HZ 0.03 -0.02 -0.22 -0.04 7.32 7.07 1xhnB1 PHE 153 H 0.36 0.13 0.14 -0.55 8.34 8.42 1xhnB1 PHE 153 HA 0.33 0.31 0.96 -0.75 4.62 5.46 1xhnB1 PHE 153 HB2 0.16 -0.04 0.10 -0.04 3.15 3.32 1xhnB1 PHE 153 HB3 0.12 0.06 0.01 -0.04 3.06 3.21 1xhnB1 PHE 153 HD2 0.07 0.07 -0.08 -0.04 7.28 7.29 1xhnB1 PHE 153 HE2 -0.37 0.04 -0.08 -0.04 7.38 6.93 1xhnB1 PHE 153 HZ -0.75 0.03 -0.06 -0.04 7.32 6.50 1xhnB1 ALA 154 H 0.44 0.79 0.41 -0.55 8.40 9.50 1xhnB1 ALA 154 HA 0.40 0.12 1.04 -0.75 4.34 5.14 1xhnB1 ALA 154 HB3 0.45 -0.01 -0.20 -0.04 1.41 1.60 1xhnB1 LYS 155 H 0.31 0.62 0.32 -0.55 8.42 9.11 1xhnB1 LYS 155 HA 0.05 0.24 0.67 -0.75 4.32 4.52 1xhnB1 LYS 155 HB2 -0.10 0.13 0.01 -0.04 1.87 1.87 1xhnB1 LYS 155 HB3 0.21 -0.03 -0.13 -0.04 1.79 1.79 1xhnB1 LYS 155 HG2 0.17 0.02 -0.06 -0.04 1.46 1.55 1xhnB1 LYS 155 HG3 0.10 0.00 -0.41 -0.04 1.46 1.10 1xhnB1 LYS 155 HD2 0.20 -0.01 -0.11 -0.04 1.69 1.73 1xhnB1 LYS 155 HD3 0.12 -0.08 -0.11 -0.04 1.68 1.57 1xhnB1 LYS 155 HE2 0.03 0.07 -0.18 -0.04 2.99 2.86 1xhnB1 LYS 155 HE3 -0.02 0.04 -0.08 -0.04 2.99 2.89 1xhnB1 LEU 156 H -0.02 0.57 0.20 -0.55 8.37 8.58 1xhnB1 LEU 156 HA 0.23 0.19 0.85 -0.75 4.35 4.86 1xhnB1 LEU 156 HB2 0.39 -0.02 -0.06 -0.04 1.64 1.91 1xhnB1 LEU 156 HB3 0.10 0.04 0.10 -0.04 1.64 1.84 1xhnB1 LEU 156 HG 0.11 -0.07 -0.58 -0.04 1.64 1.06 1xhnB1 LEU 156 HD13 0.18 0.02 -0.34 -0.04 0.93 0.75 1xhnB1 LEU 156 HD23 0.14 0.02 -0.21 -0.04 0.89 0.80 1xhnB1 ASN 157 H 0.12 0.90 0.30 -0.55 8.53 9.30 1xhnB1 ASN 157 HA 0.08 0.10 0.82 -0.75 4.76 5.01 1xhnB1 ASN 157 HB2 0.08 -0.11 0.21 -0.04 2.88 3.03 1xhnB1 ASN 157 HB3 0.07 -0.01 0.04 -0.04 2.79 2.85 1xhnB1 ASN 157 HD21 0.09 -0.05 -0.09 -0.04 7.03 6.93 1xhnB1 ASN 157 HD22 0.08 0.04 -0.09 -0.04 7.74 7.74 1xhnB1 ILE 158 H 0.11 0.20 0.09 -0.55 8.25 8.10 1xhnB1 ILE 158 HA 0.04 0.14 0.30 -0.75 4.18 3.91 1xhnB1 ILE 158 HB -0.00 -0.05 0.10 -0.04 1.89 1.91 1xhnB1 ILE 158 HG12 -0.03 0.01 -0.15 -0.04 1.49 1.28 1xhnB1 ILE 158 HG13 0.06 0.09 -0.05 -0.04 1.21 1.26 1xhnB1 ILE 158 HG23 -0.23 -0.01 -0.14 -0.04 0.93 0.50 1xhnB1 ILE 158 HD13 -0.25 0.01 0.00 -0.04 0.88 0.61 1xhnB1 THR 159 H 0.04 0.64 0.61 -0.55 8.28 9.01 1xhnB1 THR 159 HA 0.00 0.17 1.07 -0.75 4.39 4.87 1xhnB1 THR 159 HB 0.02 -0.06 0.13 -0.04 4.32 4.36 1xhnB1 THR 159 HG23 0.09 0.02 -0.03 -0.04 1.22 1.26 1xhnB1 ASN 160 H -0.05 0.48 0.38 -0.55 8.53 8.78 1xhnB1 ASN 160 HA -0.34 0.16 0.88 -0.75 4.76 4.70 1xhnB1 ASN 160 HB2 -0.07 -0.02 0.08 -0.04 2.88 2.83 1xhnB1 ASN 160 HB3 -0.99 0.00 0.04 -0.04 2.79 1.80 1xhnB1 ASN 160 HD21 -0.08 -0.03 -0.02 -0.04 7.03 6.87 1xhnB1 ASN 160 HD22 -0.29 -0.02 0.04 -0.04 7.74 7.43 1xhnB1 ILE 161 H -0.69 0.28 0.24 -0.55 8.25 7.53 1xhnB1 ILE 161 HA -0.13 0.19 0.97 -0.75 4.18 4.45 1xhnB1 ILE 161 HB -0.26 0.06 0.08 -0.04 1.89 1.73 1xhnB1 ILE 161 HG12 -0.33 0.15 -0.18 -0.04 1.49 1.08 1xhnB1 ILE 161 HG13 -0.29 -0.15 -0.60 -0.04 1.21 0.13 1xhnB1 ILE 161 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.65 1xhnB1 ILE 161 HD13 -0.56 0.00 -0.25 -0.04 0.88 0.03 1xhnB1 TRP 162 H 0.34 0.32 0.26 -0.55 7.97 8.34 1xhnB1 TRP 162 HA -0.05 0.24 0.92 -0.75 4.62 4.98 1xhnB1 TRP 162 HB2 -0.05 0.02 0.07 -0.04 3.23 3.23 1xhnB1 TRP 162 HB3 -0.06 -0.01 -0.06 -0.04 3.23 3.06 1xhnB1 TRP 162 HD1 -0.02 -0.00 -0.08 -0.04 7.22 7.07 1xhnB1 TRP 162 HE1 -0.02 -0.02 -0.06 -0.04 10.20 10.06 1xhnB1 TRP 162 HE3 -0.04 0.07 -0.04 -0.04 7.59 7.54 1xhnB1 TRP 162 HZ2 -0.02 -0.01 -0.06 -0.04 7.44 7.31 1xhnB1 TRP 162 HZ3 -0.02 0.06 -0.11 -0.04 7.13 7.02 1xhnB1 TRP 162 HH2 -0.02 0.00 -0.07 -0.04 7.19 7.06 1xhnB1 VAL 163 H 0.06 0.62 0.30 -0.55 8.24 8.68 1xhnB1 VAL 163 HA -0.01 0.25 1.10 -0.75 4.13 4.71 1xhnB1 VAL 163 HB -0.01 -0.06 0.13 -0.04 2.12 2.14 1xhnB1 VAL 163 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.68 1xhnB1 VAL 163 HG23 0.00 0.02 -0.18 -0.04 0.95 0.75 1xhnB1 LEU 164 H -0.19 0.72 0.29 -0.55 8.37 8.64 1xhnB1 LEU 164 HA -0.07 0.10 0.96 -0.75 4.35 4.59 1xhnB1 LEU 164 HB2 -0.71 0.07 0.22 -0.04 1.64 1.17 1xhnB1 LEU 164 HB3 -0.14 0.03 0.09 -0.04 1.64 1.57 1xhnB1 LEU 164 HG -0.13 0.02 -0.03 -0.04 1.64 1.46 1xhnB1 LEU 164 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.85 1xhnB1 LEU 164 HD23 -0.09 -0.04 -0.26 -0.04 0.89 0.46 1xhnB1 ASP 165 H -0.04 0.12 0.10 -0.55 8.40 8.04 1xhnB1 ASP 165 HA -0.07 0.45 0.92 -0.75 4.63 5.18 1xhnB1 ASP 165 HB2 -0.05 -0.01 0.15 -0.04 2.71 2.75 1xhnB1 ASP 165 HB3 -0.05 -0.03 -0.15 -0.04 2.70 2.42 1xhnB1 TYR 166 H -0.04 0.26 0.14 -0.55 8.29 8.10 1xhnB1 TYR 166 HA -0.42 0.04 0.31 -0.75 4.56 3.74 1xhnB1 TYR 166 HB2 -0.11 0.05 -0.28 -0.04 3.06 2.68 1xhnB1 TYR 166 HB3 -0.07 0.09 -0.10 -0.04 2.98 2.86 1xhnB1 TYR 166 HD2 -0.10 0.15 0.06 -0.04 7.15 7.22 1xhnB1 TYR 166 HE2 0.07 -0.00 0.02 -0.04 6.85 6.89 1xhnB1 PHE 167 H -1.64 0.05 0.08 -0.55 8.34 6.28 1xhnB1 PHE 167 HA -0.17 0.09 0.53 -0.75 4.62 4.31 1xhnB1 PHE 167 HB2 -0.43 -0.01 0.05 -0.04 3.15 2.72 1xhnB1 PHE 167 HB3 -0.19 -0.01 0.08 -0.04 3.06 2.89 1xhnB1 PHE 167 HD2 -0.60 0.03 0.05 -0.04 7.28 6.71 1xhnB1 PHE 167 HE2 -0.17 0.01 0.01 -0.04 7.38 7.19 1xhnB1 PHE 167 HZ -0.14 0.02 -0.00 -0.04 7.32 7.16 1xhnB1 GLY 168 H 0.10 0.07 0.18 -0.55 8.43 8.23 1xhnB1 GLY 168 HA2 0.06 -0.07 0.33 -0.51 4.01 3.82 1xhnB1 GLY 168 HA3 0.08 0.17 0.88 -0.51 4.01 4.63 1xhnB1 GLY 169 H 0.05 0.01 0.12 -0.55 8.43 8.06 1xhnB1 GLY 169 HA2 0.05 0.03 0.35 -0.51 4.01 3.92 1xhnB1 GLY 169 HA3 0.05 0.02 0.38 -0.51 4.01 3.94 1xhnB1 PRO 170 HA 0.05 0.16 0.57 -0.51 4.44 4.72 1xhnB1 PRO 170 HB2 0.30 -0.04 -0.04 -0.04 2.28 2.46 1xhnB1 PRO 170 HB3 0.27 -0.00 -0.03 -0.04 2.02 2.22 1xhnB1 PRO 170 HG2 0.09 0.01 0.03 -0.04 2.03 2.12 1xhnB1 PRO 170 HG3 0.05 0.08 0.03 -0.04 2.03 2.15 1xhnB1 PRO 170 HD2 0.08 0.03 0.22 -0.04 3.68 3.97 1xhnB1 PRO 170 HD3 0.05 0.14 0.11 -0.04 3.65 3.91 1xhnB1 LYS 171 H 0.04 0.73 0.31 -0.55 8.42 8.95 1xhnB1 LYS 171 HA 0.01 0.09 0.82 -0.75 4.32 4.49 1xhnB1 LYS 171 HB2 -0.00 -0.00 0.18 -0.04 1.87 2.01 1xhnB1 LYS 171 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.74 1xhnB1 LYS 171 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.39 1xhnB1 LYS 171 HG3 0.02 0.11 0.01 -0.04 1.46 1.56 1xhnB1 LYS 171 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1xhnB1 LYS 171 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.60 1xhnB1 LYS 171 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 1xhnB1 LYS 171 HE3 0.05 0.02 -0.08 -0.04 2.99 2.94 1xhnB1 ILE 172 H -0.04 0.15 0.14 -0.55 8.25 7.94 1xhnB1 ILE 172 HA -0.27 0.32 0.81 -0.75 4.18 4.29 1xhnB1 ILE 172 HB -0.10 -0.05 0.14 -0.04 1.89 1.83 1xhnB1 ILE 172 HG12 -0.34 0.08 -0.06 -0.04 1.49 1.13 1xhnB1 ILE 172 HG13 -0.03 0.02 -0.10 -0.04 1.21 1.06 1xhnB1 ILE 172 HG23 -0.26 -0.01 -0.09 -0.04 0.93 0.54 1xhnB1 ILE 172 HD13 -0.08 -0.01 -0.01 -0.04 0.88 0.74 1xhnB1 VAL 173 H -0.25 0.58 0.27 -0.55 8.24 8.28 1xhnB1 VAL 173 HA -0.08 0.10 0.86 -0.75 4.13 4.25 1xhnB1 VAL 173 HB -0.11 0.03 -0.06 -0.04 2.12 1.94 1xhnB1 VAL 173 HG13 -0.00 0.03 -0.12 -0.04 0.97 0.84 1xhnB1 VAL 173 HG23 -0.04 0.04 -0.44 -0.04 0.95 0.47 1xhnB1 THR 174 H -0.06 0.06 0.13 -0.55 8.28 7.87 1xhnB1 THR 174 HA -0.12 0.28 0.70 -0.75 4.39 4.50 1xhnB1 THR 174 HB -0.04 0.07 0.16 -0.04 4.32 4.47 1xhnB1 THR 174 HG23 -0.05 0.04 0.03 -0.04 1.22 1.19 1xhnB1 PRO 175 HA -0.07 0.12 0.44 -0.51 4.44 4.41 1xhnB1 PRO 175 HB2 0.08 -0.04 0.03 -0.04 2.28 2.31 1xhnB1 PRO 175 HB3 0.10 0.17 0.06 -0.04 2.02 2.32 1xhnB1 PRO 175 HG2 -0.01 0.08 0.14 -0.04 2.03 2.19 1xhnB1 PRO 175 HG3 -0.07 0.01 -0.27 -0.04 2.03 1.66 1xhnB1 PRO 175 HD2 -0.05 0.03 0.25 -0.04 3.68 3.87 1xhnB1 PRO 175 HD3 -0.12 0.24 0.12 -0.04 3.65 3.85 1xhnB1 GLU 176 H 0.04 0.10 -0.18 -0.55 8.60 8.01 1xhnB1 GLU 176 HA 0.13 0.16 0.45 -0.75 4.29 4.27 1xhnB1 GLU 176 HB2 0.04 0.02 0.08 -0.04 2.09 2.18 1xhnB1 GLU 176 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 1xhnB1 GLU 176 HG2 0.04 0.03 -0.08 -0.04 2.34 2.29 1xhnB1 GLU 176 HG3 0.05 0.04 0.01 -0.04 2.34 2.40 1xhnB1 GLU 177 H 0.01 -0.01 -0.20 -0.55 8.60 7.86 1xhnB1 GLU 177 HA 0.01 0.08 0.39 -0.75 4.29 4.02 1xhnB1 GLU 177 HB2 -0.01 -0.02 0.17 -0.04 2.09 2.18 1xhnB1 GLU 177 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 1xhnB1 GLU 177 HG2 -0.01 0.04 0.04 -0.04 2.34 2.37 1xhnB1 GLU 177 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 1xhnB1 TYR 178 H 0.07 0.58 -0.16 -0.55 8.29 8.24 1xhnB1 TYR 178 HA -0.13 -0.02 0.39 -0.75 4.56 4.04 1xhnB1 TYR 178 HB2 -0.19 -0.07 -0.01 -0.04 3.06 2.75 1xhnB1 TYR 178 HB3 -0.31 0.09 0.13 -0.04 2.98 2.85 1xhnB1 TYR 178 HD2 -0.88 -0.03 -0.09 -0.04 7.15 6.11 1xhnB1 TYR 178 HE2 -0.32 0.04 -0.24 -0.04 6.85 6.29 1xhnB1 TYR 179 H 0.11 0.52 -0.19 -0.55 8.29 8.18 1xhnB1 TYR 179 HA -0.10 0.20 0.47 -0.75 4.56 4.38 1xhnB1 TYR 179 HB2 0.06 0.03 0.12 -0.04 3.06 3.23 1xhnB1 TYR 179 HB3 0.02 -0.05 0.09 -0.04 2.98 3.00 1xhnB1 TYR 179 HD2 0.04 0.07 0.04 -0.04 7.15 7.25 1xhnB1 TYR 179 HE2 0.07 -0.00 -0.05 -0.04 6.85 6.83 1xhnB1 ASN 180 H 0.03 0.24 -0.50 -0.55 8.53 7.76 1xhnB1 ASN 180 HA 0.03 0.10 0.54 -0.75 4.76 4.67 1xhnB1 ASN 180 HB2 0.02 0.17 0.15 -0.04 2.88 3.18 1xhnB1 ASN 180 HB3 0.00 -0.11 -0.02 -0.04 2.79 2.62 1xhnB1 ASN 180 HD21 0.01 -0.07 -0.04 -0.04 7.03 6.90 1xhnB1 ASN 180 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 1xhnB1 VAL 181 H -0.06 0.27 -0.28 -0.55 8.24 7.61 1xhnB1 VAL 181 HA -0.04 -0.09 0.52 -0.75 4.13 3.76 1xhnB1 VAL 181 HB -0.16 0.21 0.00 -0.04 2.12 2.13 1xhnB1 VAL 181 HG13 -0.07 -0.05 -0.07 -0.04 0.97 0.74 1xhnB1 VAL 181 HG23 -0.08 0.03 -0.15 -0.04 0.95 0.70 1xhnB1 THR 182 H -0.04 0.04 0.06 -0.55 8.28 7.80 1xhnB1 THR 182 HA -0.03 0.15 0.40 -0.75 4.39 4.16 1xhnB1 THR 182 HB -0.03 0.03 0.06 -0.04 4.32 4.34 1xhnB1 THR 182 HG23 -0.02 -0.01 0.05 -0.04 1.22 1.20