============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TRP 24 1.040 24.868 -2.036 55.234 -99.200 -91.000 TRP6 24 1.020 23.055 -0.631 54.626 -99.200 -91.000 TYR 32 0.840 17.786 -4.708 60.767 -99.200 -91.000 TYR 38 0.840 5.519 2.704 59.014 -99.200 -91.000 HIS 41 0.900 4.756 4.538 66.967 -99.200 -91.000 HIS 48 0.900 1.766 -5.686 60.832 -99.200 -91.000 TRP 49 1.040 1.251 -0.457 55.706 -99.200 -91.000 TRP6 49 1.020 2.440 -0.387 53.664 -99.200 -91.000 PHE 50 1.000 5.672 -2.629 56.829 -99.200 -91.000 HIS 51 0.900 6.802 -10.893 58.163 -99.200 -91.000 TRP 61 1.040 15.783 -4.926 53.117 -99.200 -91.000 TRP6 61 1.020 15.001 -4.640 55.332 -99.200 -91.000 TYR 62 0.840 13.677 -12.225 51.751 -99.200 -91.000 TRP 66 1.040 -2.049 -6.735 55.155 -99.200 -91.000 TRP6 66 1.020 -0.016 -7.590 56.002 -99.200 -91.000 TYR 68 0.840 -7.567 -5.523 55.737 -99.200 -91.000 TYR 69 0.840 -12.260 -1.217 46.822 -99.200 -91.000 TYR 74 0.840 -8.790 -7.248 47.187 -99.200 -91.000 PHE 76 1.000 -1.658 -6.869 45.910 -99.200 -91.000 PHE 79 1.000 12.689 -3.081 50.273 -99.200 -91.000 TYR 85 0.840 18.966 3.292 51.778 -99.200 -91.000 TYR 104 0.840 10.481 1.591 37.296 -99.200 -91.000 HIS 113 0.900 2.977 15.178 44.181 -99.200 -91.000 PHE 114 1.000 9.695 8.076 47.665 -99.200 -91.000 PHE 115 1.000 11.003 8.851 42.642 -99.200 -91.000 TRP 118 1.040 15.373 9.309 49.110 -99.200 -91.000 TRP6 118 1.020 14.846 7.807 50.851 -99.200 -91.000 TYR 124 0.840 18.926 14.462 57.840 -99.200 -91.000 PHE 125 1.000 11.985 11.522 55.155 -99.200 -91.000 HIS 129 0.900 11.266 7.992 57.247 -99.200 -91.000 TRP 138 1.040 2.003 2.078 42.903 -99.200 -91.000 TRP6 138 1.020 1.165 -0.126 42.858 -99.200 -91.000 TYR 150 0.840 -7.097 -5.669 34.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kpaA1 SER 4 HA 0.02 -0.02 0.18 -0.75 4.49 3.91 3kpaA1 SER 4 HB2 0.02 0.05 0.01 -0.04 3.95 3.99 3kpaA1 SER 4 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 3kpaA1 VAL 5 H 0.01 0.24 0.11 -0.55 8.24 8.05 3kpaA1 VAL 5 HA 0.04 0.12 0.51 -0.75 4.13 4.04 3kpaA1 VAL 5 HB -0.00 0.06 0.12 -0.04 2.12 2.26 3kpaA1 VAL 5 HG13 0.00 -0.00 0.09 -0.04 0.97 1.02 3kpaA1 VAL 5 HG23 0.02 0.03 -0.09 -0.04 0.95 0.86 3kpaA1 LYS 6 H 0.02 0.16 -0.07 -0.55 8.42 7.97 3kpaA1 LYS 6 HA 0.03 0.12 0.39 -0.75 4.32 4.11 3kpaA1 LYS 6 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 3kpaA1 LYS 6 HB3 0.02 0.02 -0.02 -0.04 1.79 1.77 3kpaA1 LYS 6 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 3kpaA1 LYS 6 HG3 0.03 0.02 0.02 -0.04 1.46 1.50 3kpaA1 LYS 6 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 3kpaA1 LYS 6 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.61 3kpaA1 LYS 6 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3kpaA1 LYS 6 HE3 0.03 0.02 -0.02 -0.04 2.99 2.97 3kpaA1 GLU 7 H 0.02 0.11 -0.40 -0.55 8.60 7.78 3kpaA1 GLU 7 HA 0.02 0.11 0.48 -0.75 4.29 4.15 3kpaA1 GLU 7 HB2 0.02 0.09 -0.02 -0.04 2.09 2.13 3kpaA1 GLU 7 HB3 0.01 0.02 0.01 -0.04 1.99 1.99 3kpaA1 GLU 7 HG2 0.01 -0.09 -0.05 -0.04 2.34 2.18 3kpaA1 GLU 7 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 3kpaA1 SER 8 H 0.04 0.59 -0.13 -0.55 8.46 8.42 3kpaA1 SER 8 HA 0.08 0.05 0.55 -0.75 4.49 4.42 3kpaA1 SER 8 HB2 0.12 0.00 0.08 -0.04 3.95 4.11 3kpaA1 SER 8 HB3 0.09 0.10 0.21 -0.04 3.93 4.29 3kpaA1 VAL 9 H 0.03 0.47 -0.19 -0.55 8.24 8.00 3kpaA1 VAL 9 HA -0.11 0.00 0.34 -0.75 4.13 3.61 3kpaA1 VAL 9 HB 0.02 0.12 0.10 -0.04 2.12 2.32 3kpaA1 VAL 9 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 3kpaA1 VAL 9 HG23 -0.03 0.04 -0.00 -0.04 0.95 0.92 3kpaA1 SER 10 H 0.03 0.15 -0.48 -0.55 8.46 7.61 3kpaA1 SER 10 HA 0.05 0.06 0.38 -0.75 4.49 4.22 3kpaA1 SER 10 HB2 0.03 -0.07 0.10 -0.04 3.95 3.96 3kpaA1 SER 10 HB3 0.03 0.08 0.13 -0.04 3.93 4.13 3kpaA1 ARG 11 H 0.04 0.38 -0.52 -0.55 8.46 7.80 3kpaA1 ARG 11 HA 0.06 0.13 0.81 -0.75 4.34 4.58 3kpaA1 ARG 11 HB2 0.02 0.12 0.08 -0.04 1.90 2.08 3kpaA1 ARG 11 HB3 -0.02 -0.09 0.12 -0.04 1.80 1.77 3kpaA1 ARG 11 HG2 -0.02 0.11 -0.08 -0.04 1.67 1.65 3kpaA1 ARG 11 HG3 -0.12 -0.07 -0.00 -0.04 1.67 1.44 3kpaA1 ARG 11 HD2 -0.01 -0.04 0.03 -0.04 3.22 3.17 3kpaA1 ARG 11 HD3 0.01 0.11 -0.12 -0.04 3.22 3.18 3kpaA1 ILE 12 H 0.02 0.32 -0.22 -0.55 8.25 7.81 3kpaA1 ILE 12 HA 0.06 0.07 0.69 -0.75 4.18 4.24 3kpaA1 ILE 12 HB -0.26 0.10 0.09 -0.04 1.89 1.78 3kpaA1 ILE 12 HG12 -0.33 -0.06 -0.03 -0.04 1.49 1.02 3kpaA1 ILE 12 HG13 -0.12 0.18 -0.01 -0.04 1.21 1.21 3kpaA1 ILE 12 HG23 -0.44 0.01 -0.12 -0.04 0.93 0.34 3kpaA1 ILE 12 HD13 -0.67 -0.04 -0.12 -0.04 0.88 0.01 3kpaA1 PRO 13 HA 0.09 0.01 0.41 -0.51 4.44 4.44 3kpaA1 PRO 13 HB2 0.08 -0.06 0.05 -0.04 2.28 2.31 3kpaA1 PRO 13 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 3kpaA1 PRO 13 HG2 0.05 0.05 0.12 -0.04 2.03 2.21 3kpaA1 PRO 13 HG3 0.07 0.05 0.10 -0.04 2.03 2.21 3kpaA1 PRO 13 HD2 0.04 0.05 0.33 -0.04 3.68 4.06 3kpaA1 PRO 13 HD3 0.08 0.24 0.32 -0.04 3.65 4.25 3kpaA1 LEU 14 H 0.10 0.04 0.20 -0.55 8.37 8.16 3kpaA1 LEU 14 HA 0.21 0.25 0.84 -0.75 4.35 4.89 3kpaA1 LEU 14 HB2 0.08 -0.11 0.06 -0.04 1.64 1.62 3kpaA1 LEU 14 HB3 0.14 0.05 0.17 -0.04 1.64 1.96 3kpaA1 LEU 14 HG 0.13 0.07 0.05 -0.04 1.64 1.84 3kpaA1 LEU 14 HD13 0.01 -0.03 0.01 -0.04 0.93 0.89 3kpaA1 LEU 14 HD23 0.21 -0.00 -0.01 -0.04 0.89 1.05 3kpaA1 LEU 15 H 0.14 0.53 0.29 -0.55 8.37 8.78 3kpaA1 LEU 15 HA 0.08 0.07 0.75 -0.75 4.35 4.50 3kpaA1 LEU 15 HB2 0.06 0.27 -0.05 -0.04 1.64 1.87 3kpaA1 LEU 15 HB3 0.06 -0.13 0.04 -0.04 1.64 1.57 3kpaA1 LEU 15 HG 0.10 0.06 -0.33 -0.04 1.64 1.43 3kpaA1 LEU 15 HD13 0.18 -0.02 -0.22 -0.04 0.93 0.83 3kpaA1 LEU 15 HD23 0.12 -0.02 -0.14 -0.04 0.89 0.81 3kpaA1 LYS 16 H 0.05 0.05 0.15 -0.55 8.42 8.12 3kpaA1 LYS 16 HA 0.13 0.29 0.87 -0.75 4.32 4.85 3kpaA1 LYS 16 HB2 0.04 -0.03 -0.16 -0.04 1.87 1.68 3kpaA1 LYS 16 HB3 0.06 0.01 0.04 -0.04 1.79 1.86 3kpaA1 LYS 16 HG2 0.05 0.06 -0.14 -0.04 1.46 1.39 3kpaA1 LYS 16 HG3 0.04 -0.02 0.03 -0.04 1.46 1.46 3kpaA1 LYS 16 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 3kpaA1 LYS 16 HD3 0.03 0.02 -0.04 -0.04 1.68 1.64 3kpaA1 LYS 16 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3kpaA1 LYS 16 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 3kpaA1 THR 17 H 0.03 0.08 0.04 -0.55 8.28 7.89 3kpaA1 THR 17 HA 0.02 0.13 0.61 -0.75 4.39 4.40 3kpaA1 THR 17 HB 0.03 -0.00 0.07 -0.04 4.32 4.38 3kpaA1 THR 17 HG23 0.06 0.01 -0.24 -0.04 1.22 1.01 3kpaA1 LYS 18 H 0.01 0.17 0.13 -0.55 8.42 8.17 3kpaA1 LYS 18 HA -0.04 0.18 0.76 -0.75 4.32 4.47 3kpaA1 LYS 18 HB2 -0.07 0.06 0.06 -0.04 1.87 1.88 3kpaA1 LYS 18 HB3 -0.02 -0.05 0.23 -0.04 1.79 1.91 3kpaA1 LYS 18 HG2 -0.07 0.01 -0.02 -0.04 1.46 1.34 3kpaA1 LYS 18 HG3 -0.02 -0.05 -0.08 -0.04 1.46 1.27 3kpaA1 ALA 19 H 0.12 0.48 0.10 -0.55 8.40 8.56 3kpaA1 ALA 19 HA 0.11 0.03 0.50 -0.75 4.34 4.23 3kpaA1 ALA 19 HB3 0.22 0.01 -0.24 -0.04 1.41 1.35 3kpaA1 GLY 20 H 0.08 0.04 0.13 -0.55 8.43 8.14 3kpaA1 GLY 20 HA2 0.08 0.21 0.71 -0.51 4.01 4.50 3kpaA1 GLY 20 HA3 -0.04 0.30 0.39 -0.51 4.01 4.14 3kpaA1 PRO 21 HA -2.24 0.07 0.23 -0.51 4.44 1.98 3kpaA1 PRO 21 HB2 -0.40 -0.02 0.03 -0.04 2.28 1.85 3kpaA1 PRO 21 HB3 -0.60 -0.00 0.07 -0.04 2.02 1.45 3kpaA1 PRO 21 HG2 -0.37 0.21 -0.06 -0.04 2.03 1.77 3kpaA1 PRO 21 HG3 -1.12 0.06 0.03 -0.04 2.03 0.95 3kpaA1 PRO 21 HD2 -0.30 0.19 0.23 -0.04 3.68 3.75 3kpaA1 PRO 21 HD3 -0.56 0.17 0.19 -0.04 3.65 3.41 3kpaA1 ARG 22 H -0.22 0.20 -0.28 -0.55 8.46 7.60 3kpaA1 ARG 22 HA -0.09 0.11 0.62 -0.75 4.34 4.23 3kpaA1 ASP 23 H -0.01 0.47 -0.26 -0.55 8.40 8.05 3kpaA1 ASP 23 HA 0.04 0.18 0.35 -0.75 4.63 4.45 3kpaA1 ASP 23 HB2 0.16 0.17 0.08 -0.04 2.71 3.08 3kpaA1 ASP 23 HB3 0.10 -0.07 0.16 -0.04 2.70 2.85 3kpaA1 GLY 24 H 0.09 0.25 -0.31 -0.55 8.43 7.92 3kpaA1 GLY 24 HA2 0.11 0.10 0.31 -0.51 4.01 4.03 3kpaA1 GLY 24 HA3 0.08 0.03 0.35 -0.51 4.01 3.96 3kpaA1 ASP 25 H 0.07 0.19 0.26 -0.55 8.40 8.38 3kpaA1 ASP 25 HA 0.06 0.07 0.40 -0.75 4.63 4.41 3kpaA1 ASP 25 HB2 0.04 0.04 -0.02 -0.04 2.71 2.73 3kpaA1 ASP 25 HB3 0.04 0.03 0.13 -0.04 2.70 2.86 3kpaA1 LYS 26 H 0.10 0.41 -0.07 -0.55 8.42 8.31 3kpaA1 LYS 26 HA 0.06 0.06 0.52 -0.75 4.32 4.21 3kpaA1 LYS 26 HB2 0.11 0.12 0.07 -0.04 1.87 2.14 3kpaA1 LYS 26 HB3 0.10 0.03 -0.04 -0.04 1.79 1.83 3kpaA1 LYS 26 HG2 0.06 -0.02 0.07 -0.04 1.46 1.53 3kpaA1 LYS 26 HG3 0.05 0.07 0.04 -0.04 1.46 1.58 3kpaA1 LYS 26 HD2 0.04 -0.06 -0.07 -0.04 1.69 1.56 3kpaA1 LYS 26 HD3 0.03 0.02 -0.00 -0.04 1.68 1.70 3kpaA1 LYS 26 HE2 0.04 0.05 -0.01 -0.04 2.99 3.03 3kpaA1 LYS 26 HE3 0.05 -0.05 0.04 -0.04 2.99 2.99 3kpaA1 TRP 27 H 0.30 0.20 -0.62 -0.55 7.97 7.30 3kpaA1 TRP 27 HA 0.05 0.11 0.36 -0.75 4.62 4.38 3kpaA1 TRP 27 HB2 0.05 0.04 -0.12 -0.04 3.23 3.16 3kpaA1 TRP 27 HB3 0.03 0.15 -0.05 -0.04 3.23 3.32 3kpaA1 TRP 27 HD1 0.03 -0.03 -0.07 -0.04 7.22 7.11 3kpaA1 TRP 27 HE1 0.05 0.57 0.09 -0.04 10.20 10.87 3kpaA1 TRP 27 HE3 0.11 0.02 -0.37 -0.04 7.59 7.31 3kpaA1 TRP 27 HZ2 0.13 0.17 -0.10 -0.04 7.44 7.60 3kpaA1 TRP 27 HZ3 0.32 0.16 -0.04 -0.04 7.13 7.53 3kpaA1 TRP 27 HH2 0.02 0.02 -0.01 -0.04 7.19 7.17 3kpaA1 THR 28 H 0.09 0.34 -0.23 -0.55 8.28 7.93 3kpaA1 THR 28 HA -0.30 0.07 0.41 -0.75 4.39 3.82 3kpaA1 THR 28 HB -0.00 0.11 0.17 -0.04 4.32 4.56 3kpaA1 THR 28 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 3kpaA1 ALA 29 H -0.03 0.50 -0.10 -0.55 8.40 8.22 3kpaA1 ALA 29 HA -0.07 0.02 0.52 -0.75 4.34 4.05 3kpaA1 ALA 29 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 3kpaA1 ARG 30 H -0.06 0.60 -0.23 -0.55 8.46 8.21 3kpaA1 ARG 30 HA -0.04 -0.05 0.47 -0.75 4.34 3.97 3kpaA1 ARG 30 HB2 0.13 -0.01 0.05 -0.04 1.90 2.03 3kpaA1 ARG 30 HB3 -0.08 0.08 0.13 -0.04 1.80 1.90 3kpaA1 ARG 30 HG2 0.54 0.21 0.00 -0.04 1.67 2.38 3kpaA1 ARG 30 HG3 -0.06 -0.10 -0.26 -0.04 1.67 1.21 3kpaA1 ARG 30 HD2 0.06 -0.20 0.15 -0.04 3.22 3.18 3kpaA1 ARG 30 HD3 0.13 0.24 0.14 -0.04 3.22 3.69 3kpaA1 LEU 31 H -0.66 0.67 -0.18 -0.55 8.37 7.66 3kpaA1 LEU 31 HA -0.60 -0.02 0.42 -0.75 4.35 3.40 3kpaA1 LEU 31 HB2 -1.14 0.21 0.13 -0.04 1.64 0.80 3kpaA1 LEU 31 HB3 -0.64 0.04 0.05 -0.04 1.64 1.05 3kpaA1 LEU 31 HG -1.07 -0.08 -0.02 -0.04 1.64 0.43 3kpaA1 LEU 31 HD13 -0.34 -0.02 0.05 -0.04 0.93 0.57 3kpaA1 LEU 31 HD23 -0.29 -0.00 -0.17 -0.04 0.89 0.38 3kpaA1 LYS 32 H -0.28 0.49 -0.20 -0.55 8.42 7.88 3kpaA1 LYS 32 HA -0.14 0.00 0.48 -0.75 4.32 3.91 3kpaA1 LYS 32 HB2 -0.11 0.09 0.15 -0.04 1.87 1.96 3kpaA1 LYS 32 HB3 -0.07 0.11 0.14 -0.04 1.79 1.93 3kpaA1 LYS 32 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 3kpaA1 LYS 32 HG3 0.00 -0.02 0.06 -0.04 1.46 1.45 3kpaA1 LYS 32 HD2 -0.01 0.02 0.00 -0.04 1.69 1.65 3kpaA1 LYS 32 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 3kpaA1 LYS 32 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 3kpaA1 LYS 32 HE3 -0.04 0.04 -0.01 -0.04 2.99 2.94 3kpaA1 GLU 33 H -0.09 0.44 -0.15 -0.55 8.60 8.25 3kpaA1 GLU 33 HA 0.02 0.02 0.51 -0.75 4.29 4.09 3kpaA1 GLU 33 HB2 0.00 0.20 0.16 -0.04 2.09 2.41 3kpaA1 GLU 33 HB3 0.04 -0.00 0.07 -0.04 1.99 2.06 3kpaA1 GLU 33 HG2 0.02 -0.01 0.08 -0.04 2.34 2.38 3kpaA1 GLU 33 HG3 -0.02 0.13 0.13 -0.04 2.34 2.54 3kpaA1 GLU 34 H -0.09 0.52 -0.10 -0.55 8.60 8.38 3kpaA1 GLU 34 HA 0.10 -0.04 0.51 -0.75 4.29 4.10 3kpaA1 GLU 34 HB2 -0.13 0.16 0.25 -0.04 2.09 2.33 3kpaA1 GLU 34 HB3 0.11 -0.10 0.06 -0.04 1.99 2.02 3kpaA1 GLU 34 HG2 -0.00 0.26 0.05 -0.04 2.34 2.61 3kpaA1 GLU 34 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.28 3kpaA1 TYR 35 H -0.02 0.80 0.02 -0.55 8.29 8.54 3kpaA1 TYR 35 HA 0.14 -0.03 0.43 -0.75 4.56 4.35 3kpaA1 TYR 35 HB2 0.03 0.12 0.18 -0.04 3.06 3.35 3kpaA1 TYR 35 HB3 0.05 -0.06 0.03 -0.04 2.98 2.96 3kpaA1 TYR 35 HD2 0.14 -0.07 -0.04 -0.04 7.15 7.14 3kpaA1 TYR 35 HE2 0.10 -0.02 -0.04 -0.04 6.85 6.86 3kpaA1 ALA 36 H 0.12 0.60 -0.13 -0.55 8.40 8.44 3kpaA1 ALA 36 HA 0.09 -0.02 0.49 -0.75 4.34 4.13 3kpaA1 ALA 36 HB3 0.06 0.01 0.12 -0.04 1.41 1.56 3kpaA1 SER 37 H 0.10 0.66 -0.10 -0.55 8.46 8.58 3kpaA1 SER 37 HA 0.07 0.06 0.60 -0.75 4.49 4.46 3kpaA1 SER 37 HB2 0.10 0.12 0.07 -0.04 3.95 4.19 3kpaA1 SER 37 HB3 0.10 -0.05 0.20 -0.04 3.93 4.14 3kpaA1 LEU 38 H 0.15 0.67 0.02 -0.55 8.37 8.66 3kpaA1 LEU 38 HA 0.22 -0.03 0.46 -0.75 4.35 4.24 3kpaA1 LEU 38 HB2 0.23 0.16 0.21 -0.04 1.64 2.19 3kpaA1 LEU 38 HB3 0.21 -0.00 -0.03 -0.04 1.64 1.77 3kpaA1 LEU 38 HG 0.08 -0.11 0.03 -0.04 1.64 1.61 3kpaA1 LEU 38 HD13 0.22 0.00 -0.08 -0.04 0.93 1.04 3kpaA1 LEU 38 HD23 0.18 -0.00 -0.03 -0.04 0.89 1.00 3kpaA1 ILE 39 H 0.11 0.69 -0.02 -0.55 8.25 8.49 3kpaA1 ILE 39 HA 0.03 -0.02 0.44 -0.75 4.18 3.88 3kpaA1 ILE 39 HB 0.04 0.10 0.17 -0.04 1.89 2.16 3kpaA1 ILE 39 HG12 0.02 -0.08 0.08 -0.04 1.49 1.47 3kpaA1 ILE 39 HG13 0.07 0.33 0.16 -0.04 1.21 1.73 3kpaA1 ILE 39 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.79 3kpaA1 ILE 39 HD13 0.02 -0.03 -0.01 -0.04 0.88 0.82 3kpaA1 THR 40 H 0.02 0.51 -0.15 -0.55 8.28 8.12 3kpaA1 THR 40 HA -0.18 -0.04 0.47 -0.75 4.39 3.89 3kpaA1 THR 40 HB -0.01 0.11 0.25 -0.04 4.32 4.63 3kpaA1 THR 40 HG23 -0.23 -0.01 0.04 -0.04 1.22 0.98 3kpaA1 TYR 41 H 0.14 0.60 -0.03 -0.55 8.29 8.44 3kpaA1 TYR 41 HA 0.05 0.04 0.43 -0.75 4.56 4.33 3kpaA1 TYR 41 HB2 0.02 0.04 0.14 -0.04 3.06 3.22 3kpaA1 TYR 41 HB3 0.08 0.08 0.22 -0.04 2.98 3.32 3kpaA1 TYR 41 HD2 0.16 -0.02 0.02 -0.04 7.15 7.27 3kpaA1 TYR 41 HE2 0.21 -0.02 -0.06 -0.04 6.85 6.94 3kpaA1 VAL 42 H 0.02 0.69 -0.05 -0.55 8.24 8.36 3kpaA1 VAL 42 HA -0.32 -0.01 0.55 -0.75 4.13 3.59 3kpaA1 VAL 42 HB -0.08 0.10 0.20 -0.04 2.12 2.30 3kpaA1 VAL 42 HG13 -0.29 -0.03 -0.05 -0.04 0.97 0.56 3kpaA1 VAL 42 HG23 -0.18 0.03 0.06 -0.04 0.95 0.81 3kpaA1 GLU 43 H -0.10 0.71 0.02 -0.55 8.60 8.68 3kpaA1 GLU 43 HA -0.09 -0.04 0.50 -0.75 4.29 3.91 3kpaA1 GLU 43 HB2 -0.16 0.13 0.22 -0.04 2.09 2.25 3kpaA1 GLU 43 HB3 -0.05 -0.06 0.05 -0.04 1.99 1.89 3kpaA1 GLU 43 HG2 -0.06 -0.07 0.06 -0.04 2.34 2.23 3kpaA1 GLU 43 HG3 -0.07 0.13 0.12 -0.04 2.34 2.48 3kpaA1 HIS 44 H -0.10 0.71 -0.11 -0.55 8.41 8.36 3kpaA1 HIS 44 HA 0.03 -0.02 0.41 -0.75 4.63 4.29 3kpaA1 HIS 44 HB2 0.13 0.12 0.15 -0.04 3.26 3.62 3kpaA1 HIS 44 HB3 0.09 -0.05 -0.00 -0.04 3.20 3.20 3kpaA1 HIS 44 HD2 0.11 0.05 -0.15 -0.04 6.97 6.94 3kpaA1 HIS 44 HE1 0.04 -0.07 0.01 -0.04 7.75 7.68 3kpaA1 ASN 45 H 0.00 0.59 -0.17 -0.55 8.53 8.41 3kpaA1 ASN 45 HA 0.09 0.04 0.33 -0.75 4.76 4.47 3kpaA1 ASN 45 HB2 -0.14 0.09 0.18 -0.04 2.88 2.97 3kpaA1 ASN 45 HB3 0.06 -0.08 -0.32 -0.04 2.79 2.41 3kpaA1 ASN 45 HD21 -1.06 -0.04 -0.07 -0.04 7.03 5.82 3kpaA1 ASN 45 HD22 -0.59 -0.13 -0.01 -0.04 7.74 6.97 3kpaA1 LYS 46 H -0.06 0.68 -0.12 -0.55 8.42 8.36 3kpaA1 LYS 46 HA 0.01 -0.08 0.48 -0.75 4.32 3.97 3kpaA1 LYS 46 HB2 -0.10 0.14 0.21 -0.04 1.87 2.08 3kpaA1 LYS 46 HB3 -0.07 -0.05 0.04 -0.04 1.79 1.67 3kpaA1 LYS 46 HG2 -0.29 -0.07 0.06 -0.04 1.46 1.12 3kpaA1 LYS 46 HG3 -0.48 0.08 0.07 -0.04 1.46 1.08 3kpaA1 LYS 46 HD2 -0.25 0.01 -0.07 -0.04 1.69 1.35 3kpaA1 LYS 46 HD3 -0.18 -0.03 0.00 -0.04 1.68 1.44 3kpaA1 LYS 46 HE2 -0.37 -0.02 -0.01 -0.04 2.99 2.55 3kpaA1 LYS 46 HE3 -1.05 0.01 -0.01 -0.04 2.99 1.90 3kpaA1 ALA 47 H 0.04 0.54 -0.17 -0.55 8.40 8.26 3kpaA1 ALA 47 HA 0.02 0.03 0.47 -0.75 4.34 4.11 3kpaA1 ALA 47 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3kpaA1 SER 48 H 0.06 0.35 -0.34 -0.55 8.46 7.98 3kpaA1 SER 48 HA 0.03 0.13 0.78 -0.75 4.49 4.68 3kpaA1 SER 48 HB2 0.05 -0.05 0.12 -0.04 3.95 4.03 3kpaA1 SER 48 HB3 0.04 -0.03 0.03 -0.04 3.93 3.93 3kpaA1 ASP 49 H 0.05 0.28 -0.56 -0.55 8.40 7.62 3kpaA1 ASP 49 HA 0.08 -0.00 0.36 -0.75 4.63 4.31 3kpaA1 ASP 49 HB2 0.03 -0.01 -0.15 -0.04 2.71 2.54 3kpaA1 ASP 49 HB3 0.03 0.05 0.15 -0.04 2.70 2.90 3kpaA1 SER 50 H 0.12 0.74 -0.06 -0.55 8.46 8.71 3kpaA1 SER 50 HA 0.17 0.18 0.72 -0.75 4.49 4.80 3kpaA1 SER 50 HB2 0.12 -0.04 0.10 -0.04 3.95 4.09 3kpaA1 SER 50 HB3 0.09 0.12 -0.19 -0.04 3.93 3.92 3kpaA1 HIS 51 H 0.26 0.08 -0.14 -0.55 8.41 8.06 3kpaA1 HIS 51 HA -0.11 -0.00 0.42 -0.75 4.63 4.19 3kpaA1 HIS 51 HB2 0.03 -0.01 -0.01 -0.04 3.26 3.23 3kpaA1 HIS 51 HB3 0.22 0.01 0.04 -0.04 3.20 3.42 3kpaA1 HIS 51 HD2 -0.55 -0.01 0.12 -0.04 6.97 6.48 3kpaA1 HIS 51 HE1 0.09 -0.04 -0.03 -0.04 7.75 7.72 3kpaA1 TRP 52 H -0.77 0.04 0.22 -0.55 7.97 6.92 3kpaA1 TRP 52 HA -1.79 0.18 0.87 -0.75 4.62 3.12 3kpaA1 TRP 52 HB2 -0.47 0.19 0.25 -0.04 3.23 3.16 3kpaA1 TRP 52 HB3 -0.24 0.10 -0.21 -0.04 3.23 2.83 3kpaA1 TRP 52 HD1 -0.09 0.27 0.11 -0.04 7.22 7.46 3kpaA1 TRP 52 HE1 0.19 -0.02 -0.04 -0.04 10.20 10.29 3kpaA1 TRP 52 HE3 -0.11 -0.04 0.11 -0.04 7.59 7.50 3kpaA1 TRP 52 HZ2 0.17 -0.03 -0.28 -0.04 7.44 7.26 3kpaA1 TRP 52 HZ3 0.00 -0.00 -0.12 -0.04 7.13 6.97 3kpaA1 TRP 52 HH2 -0.07 -0.05 -0.01 -0.04 7.19 7.02 3kpaA1 PHE 53 H -1.66 0.16 0.17 -0.55 8.34 6.46 3kpaA1 PHE 53 HA -0.82 0.15 0.60 -0.75 4.62 3.80 3kpaA1 PHE 53 HB2 -0.46 0.11 0.10 -0.04 3.15 2.86 3kpaA1 PHE 53 HB3 -1.18 0.10 -0.05 -0.04 3.06 1.89 3kpaA1 PHE 53 HD2 -1.73 0.01 -0.33 -0.04 7.28 5.19 3kpaA1 PHE 53 HE2 -0.44 0.01 -0.08 -0.04 7.38 6.83 3kpaA1 PHE 53 HZ -0.17 0.00 -0.04 -0.04 7.32 7.07 3kpaA1 HIS 54 H 0.28 0.73 0.31 -0.55 8.41 9.18 3kpaA1 HIS 54 HA 0.11 0.12 0.85 -0.75 4.63 4.95 3kpaA1 HIS 54 HB2 0.26 0.03 -0.06 -0.04 3.26 3.46 3kpaA1 HIS 54 HB3 0.27 -0.05 0.13 -0.04 3.20 3.50 3kpaA1 HIS 54 HD2 0.11 -0.05 -0.08 -0.04 6.97 6.90 3kpaA1 HIS 54 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.70 3kpaA1 LEU 55 H -0.05 0.20 0.15 -0.55 8.37 8.13 3kpaA1 LEU 55 HA -0.08 0.25 1.03 -0.75 4.35 4.80 3kpaA1 LEU 55 HB2 0.25 -0.05 0.01 -0.04 1.64 1.81 3kpaA1 LEU 55 HB3 0.37 0.04 -0.08 -0.04 1.64 1.92 3kpaA1 LEU 55 HG 0.11 -0.01 -0.41 -0.04 1.64 1.28 3kpaA1 LEU 55 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 3kpaA1 LEU 55 HD23 0.13 0.03 -0.20 -0.04 0.89 0.81 3kpaA1 GLU 56 H -0.35 0.72 0.45 -0.55 8.60 8.88 3kpaA1 GLU 56 HA -0.38 0.14 0.73 -0.75 4.29 4.03 3kpaA1 GLU 56 HB2 -0.35 0.04 0.11 -0.04 2.09 1.84 3kpaA1 GLU 56 HB3 -0.34 0.02 0.14 -0.04 1.99 1.77 3kpaA1 GLU 56 HG2 -0.12 0.00 0.10 -0.04 2.34 2.28 3kpaA1 GLU 56 HG3 -0.24 0.02 -0.18 -0.04 2.34 1.89 3kpaA1 SER 57 H -0.60 0.28 0.24 -0.55 8.46 7.84 3kpaA1 SER 57 HA -1.00 0.18 0.70 -0.75 4.49 3.61 3kpaA1 SER 57 HB2 -1.40 -0.03 0.08 -0.04 3.95 2.56 3kpaA1 SER 57 HB3 -2.65 0.00 -0.14 -0.04 3.93 1.10 3kpaA1 ASN 58 H -0.22 0.39 0.29 -0.55 8.53 8.44 3kpaA1 ASN 58 HA -0.02 0.16 0.66 -0.75 4.76 4.80 3kpaA1 ASN 58 HB2 -0.00 0.02 0.21 -0.04 2.88 3.07 3kpaA1 ASN 58 HB3 0.03 0.09 0.18 -0.04 2.79 3.06 3kpaA1 ASN 58 HD21 0.03 -0.04 0.04 -0.04 7.03 7.02 3kpaA1 ASN 58 HD22 0.02 0.13 0.06 -0.04 7.74 7.91 3kpaA1 PRO 59 HA -0.02 0.16 0.46 -0.51 4.44 4.53 3kpaA1 PRO 59 HB2 0.02 0.01 0.04 -0.04 2.28 2.30 3kpaA1 PRO 59 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 3kpaA1 PRO 59 HG2 0.00 0.04 0.11 -0.04 2.03 2.14 3kpaA1 PRO 59 HG3 -0.01 0.09 0.11 -0.04 2.03 2.18 3kpaA1 PRO 59 HD2 0.00 0.06 0.24 -0.04 3.68 3.94 3kpaA1 PRO 59 HD3 -0.01 0.17 0.26 -0.04 3.65 4.02 3kpaA1 GLN 60 H 0.04 0.04 -0.18 -0.55 8.47 7.82 3kpaA1 GLN 60 HA 0.17 0.16 0.45 -0.75 4.36 4.38 3kpaA1 GLN 60 HB2 0.10 -0.13 0.02 -0.04 2.15 2.11 3kpaA1 GLN 60 HB3 0.19 0.08 0.09 -0.04 2.02 2.34 3kpaA1 GLN 60 HG2 0.07 0.05 0.03 -0.04 2.40 2.50 3kpaA1 GLN 60 HG3 0.09 0.04 -0.01 -0.04 2.39 2.46 3kpaA1 GLN 60 HE21 0.02 0.01 0.03 -0.04 6.97 7.00 3kpaA1 GLN 60 HE22 0.03 0.03 0.02 -0.04 7.69 7.73 3kpaA1 GLY 61 H -0.00 0.25 -0.48 -0.55 8.43 7.66 3kpaA1 GLY 61 HA2 -0.13 0.08 0.21 -0.51 4.01 3.65 3kpaA1 GLY 61 HA3 0.28 0.12 0.34 -0.51 4.01 4.24 3kpaA1 THR 62 H 0.14 -0.11 -0.25 -0.55 8.28 7.51 3kpaA1 THR 62 HA 0.33 0.29 0.89 -0.75 4.39 5.14 3kpaA1 THR 62 HB 0.04 0.05 0.10 -0.04 4.32 4.46 3kpaA1 THR 62 HG23 0.01 0.05 -0.12 -0.04 1.22 1.13 3kpaA1 ARG 63 H -0.01 -0.04 0.10 -0.55 8.46 7.96 3kpaA1 ARG 63 HA 0.11 0.27 1.08 -0.75 4.34 5.05 3kpaA1 ARG 63 HB2 0.07 -0.11 0.11 -0.04 1.90 1.93 3kpaA1 ARG 63 HB3 0.07 0.12 0.05 -0.04 1.80 2.00 3kpaA1 ARG 63 HG2 0.04 -0.16 -0.22 -0.04 1.67 1.29 3kpaA1 ARG 63 HG3 0.03 -0.03 0.01 -0.04 1.67 1.65 3kpaA1 ARG 63 HD2 0.04 0.08 -0.01 -0.04 3.22 3.29 3kpaA1 ARG 63 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.14 3kpaA1 TRP 64 H -0.02 0.89 0.39 -0.55 7.97 8.68 3kpaA1 TRP 64 HA -0.53 0.18 1.09 -0.75 4.62 4.61 3kpaA1 TRP 64 HB2 -2.08 0.07 0.07 -0.04 3.23 1.25 3kpaA1 TRP 64 HB3 -0.90 0.03 0.02 -0.04 3.23 2.34 3kpaA1 TRP 64 HD1 -0.18 -0.05 -0.50 -0.04 7.22 6.44 3kpaA1 TRP 64 HE1 0.12 0.60 -0.11 -0.04 10.20 10.77 3kpaA1 TRP 64 HE3 -0.17 0.05 -0.15 -0.04 7.59 7.28 3kpaA1 TRP 64 HZ2 0.19 0.02 -0.03 -0.04 7.44 7.58 3kpaA1 TRP 64 HZ3 0.00 0.00 -0.16 -0.04 7.13 6.94 3kpaA1 TRP 64 HH2 0.33 -0.02 -0.10 -0.04 7.19 7.35 3kpaA1 TYR 65 H -0.66 0.67 0.41 -0.55 8.29 8.16 3kpaA1 TYR 65 HA -0.04 0.17 0.80 -0.75 4.56 4.74 3kpaA1 TYR 65 HB2 -0.02 0.02 0.07 -0.04 3.06 3.09 3kpaA1 TYR 65 HB3 -0.05 0.07 -0.02 -0.04 2.98 2.95 3kpaA1 TYR 65 HD2 -0.07 0.03 -0.35 -0.04 7.15 6.73 3kpaA1 TYR 65 HE2 -0.10 -0.04 -0.13 -0.04 6.85 6.53 3kpaA1 GLY 66 H 0.16 0.34 0.30 -0.55 8.43 8.69 3kpaA1 GLY 66 HA2 0.17 -0.05 0.34 -0.51 4.01 3.96 3kpaA1 GLY 66 HA3 0.08 0.30 0.90 -0.51 4.01 4.78 3kpaA1 THR 67 H 0.25 0.42 0.39 -0.55 8.28 8.79 3kpaA1 THR 67 HA 0.24 0.31 1.01 -0.75 4.39 5.20 3kpaA1 THR 67 HB 0.31 0.08 0.09 -0.04 4.32 4.76 3kpaA1 THR 67 HG23 0.17 -0.03 -0.24 -0.04 1.22 1.08 3kpaA1 CYS 68 H 0.35 0.56 0.42 -0.55 8.50 9.29 3kpaA1 CYS 68 HA -0.01 0.17 0.86 -0.75 4.58 4.84 3kpaA1 CYS 68 HB2 0.46 0.09 0.15 -0.04 2.97 3.63 3kpaA1 CYS 68 HB3 0.14 -0.05 0.00 -0.04 2.97 3.02 3kpaA1 TRP 69 H -0.13 0.63 0.34 -0.55 7.97 8.27 3kpaA1 TRP 69 HA 0.18 0.24 0.92 -0.75 4.62 5.21 3kpaA1 TRP 69 HB2 -0.12 0.03 -0.03 -0.04 3.23 3.07 3kpaA1 TRP 69 HB3 -0.02 -0.09 -0.16 -0.04 3.23 2.92 3kpaA1 TRP 69 HD1 -0.23 -0.02 -0.30 -0.04 7.22 6.63 3kpaA1 TRP 69 HE1 0.18 0.16 -0.05 -0.04 10.20 10.45 3kpaA1 TRP 69 HE3 0.05 -0.04 -0.51 -0.04 7.59 7.05 3kpaA1 TRP 69 HZ2 -0.22 0.03 -0.32 -0.04 7.44 6.89 3kpaA1 TRP 69 HZ3 0.00 -0.04 -0.28 -0.04 7.13 6.77 3kpaA1 TRP 69 HH2 -0.31 0.02 -0.33 -0.04 7.19 6.52 3kpaA1 THR 70 H 0.28 0.59 0.38 -0.55 8.28 8.97 3kpaA1 THR 70 HA 0.19 0.14 0.80 -0.75 4.39 4.76 3kpaA1 THR 70 HB 0.23 0.01 -0.09 -0.04 4.32 4.43 3kpaA1 THR 70 HG23 0.11 0.04 0.00 -0.04 1.22 1.34 3kpaA1 TYR 71 H 0.36 0.17 0.15 -0.55 8.29 8.42 3kpaA1 TYR 71 HA 0.27 0.39 0.87 -0.75 4.56 5.34 3kpaA1 TYR 71 HB2 0.15 0.01 0.06 -0.04 3.06 3.23 3kpaA1 TYR 71 HB3 0.13 -0.11 -0.12 -0.04 2.98 2.84 3kpaA1 TYR 71 HD2 0.16 -0.01 -0.27 -0.04 7.15 6.99 3kpaA1 TYR 71 HE2 0.23 0.05 -0.13 -0.04 6.85 6.95 3kpaA1 TYR 72 H 0.44 0.63 0.23 -0.55 8.29 9.04 3kpaA1 TYR 72 HA 0.14 0.07 0.68 -0.75 4.56 4.70 3kpaA1 TYR 72 HB2 0.09 0.09 -0.23 -0.04 3.06 2.97 3kpaA1 TYR 72 HB3 0.21 0.07 -0.03 -0.04 2.98 3.19 3kpaA1 TYR 72 HD2 0.06 0.04 -0.07 -0.04 7.15 7.13 3kpaA1 TYR 72 HE2 0.00 0.00 -0.04 -0.04 6.85 6.78 3kpaA1 LYS 73 H -0.42 0.18 0.11 -0.55 8.42 7.74 3kpaA1 LYS 73 HA -0.19 0.02 0.31 -0.75 4.32 3.71 3kpaA1 LYS 73 HB2 -0.04 0.19 -0.06 -0.04 1.87 1.93 3kpaA1 LYS 73 HB3 -0.06 -0.01 0.23 -0.04 1.79 1.92 3kpaA1 LYS 73 HG2 -0.78 -0.04 0.02 -0.04 1.46 0.61 3kpaA1 LYS 73 HG3 -0.20 0.07 -0.05 -0.04 1.46 1.24 3kpaA1 LYS 73 HD2 -0.07 0.00 0.04 -0.04 1.69 1.62 3kpaA1 LYS 73 HD3 -0.14 -0.03 0.05 -0.04 1.68 1.52 3kpaA1 LYS 73 HE2 -0.15 -0.00 0.01 -0.04 2.99 2.81 3kpaA1 LYS 73 HE3 -0.04 0.04 0.00 -0.04 2.99 2.95 3kpaA1 ASN 74 H 0.05 0.03 -0.31 -0.55 8.53 7.75 3kpaA1 ASN 74 HA 0.07 -0.01 0.18 -0.75 4.76 4.25 3kpaA1 GLU 75 H 0.21 0.28 -0.34 -0.55 8.60 8.20 3kpaA1 GLU 75 HA 0.07 0.14 0.96 -0.75 4.29 4.71 3kpaA1 GLU 75 HB2 0.12 0.16 0.01 -0.04 2.09 2.34 3kpaA1 GLU 75 HB3 -0.19 0.05 -0.04 -0.04 1.99 1.77 3kpaA1 GLU 75 HG2 0.01 0.03 -0.07 -0.04 2.34 2.27 3kpaA1 GLU 75 HG3 0.05 0.10 -0.27 -0.04 2.34 2.18 3kpaA1 LYS 76 H -0.11 0.12 0.14 -0.55 8.42 8.01 3kpaA1 LYS 76 HA -0.37 0.14 0.49 -0.75 4.32 3.83 3kpaA1 LYS 76 HB2 -0.11 -0.04 0.02 -0.04 1.87 1.71 3kpaA1 LYS 76 HB3 -0.22 -0.00 0.08 -0.04 1.79 1.60 3kpaA1 LYS 76 HG2 -0.32 0.02 -0.28 -0.04 1.46 0.84 3kpaA1 LYS 76 HG3 -0.69 0.01 -0.15 -0.04 1.46 0.60 3kpaA1 LYS 76 HD2 -0.23 -0.02 -0.08 -0.04 1.69 1.32 3kpaA1 LYS 76 HD3 -0.30 -0.02 -0.09 -0.04 1.68 1.23 3kpaA1 LYS 76 HE2 -0.74 -0.02 -0.15 -0.04 2.99 2.04 3kpaA1 LYS 76 HE3 -1.41 0.04 -0.16 -0.04 2.99 1.42 3kpaA1 TYR 77 H 0.02 0.60 0.33 -0.55 8.29 8.69 3kpaA1 TYR 77 HA -0.18 0.19 0.84 -0.75 4.56 4.65 3kpaA1 TYR 77 HB2 0.05 -0.02 0.16 -0.04 3.06 3.21 3kpaA1 TYR 77 HB3 -0.15 0.01 0.02 -0.04 2.98 2.82 3kpaA1 TYR 77 HD2 0.07 0.04 -0.06 -0.04 7.15 7.15 3kpaA1 TYR 77 HE2 0.14 -0.04 -0.29 -0.04 6.85 6.62 3kpaA1 GLU 78 H -0.29 0.24 0.14 -0.55 8.60 8.14 3kpaA1 GLU 78 HA 0.01 0.27 1.07 -0.75 4.29 4.89 3kpaA1 GLU 78 HB2 -0.14 -0.04 -0.11 -0.04 2.09 1.75 3kpaA1 GLU 78 HB3 -0.12 -0.02 0.02 -0.04 1.99 1.83 3kpaA1 GLU 78 HG2 0.10 -0.02 -0.16 -0.04 2.34 2.22 3kpaA1 GLU 78 HG3 0.34 0.09 -0.10 -0.04 2.34 2.63 3kpaA1 PHE 79 H 0.24 0.62 0.40 -0.55 8.34 9.06 3kpaA1 PHE 79 HA 0.13 0.11 0.98 -0.75 4.62 5.09 3kpaA1 PHE 79 HB2 0.18 0.00 0.07 -0.04 3.15 3.36 3kpaA1 PHE 79 HB3 0.13 0.03 0.01 -0.04 3.06 3.19 3kpaA1 PHE 79 HD2 0.19 -0.01 -0.09 -0.04 7.28 7.33 3kpaA1 PHE 79 HE2 0.17 0.02 -0.11 -0.04 7.38 7.41 3kpaA1 PHE 79 HZ 0.11 0.04 -0.10 -0.04 7.32 7.32 3kpaA1 GLU 80 H 0.22 0.08 0.14 -0.55 8.60 8.49 3kpaA1 GLU 80 HA 0.17 0.27 0.65 -0.75 4.29 4.62 3kpaA1 GLU 80 HB2 0.11 -0.08 0.17 -0.04 2.09 2.25 3kpaA1 GLU 80 HB3 0.10 0.06 0.18 -0.04 1.99 2.29 3kpaA1 GLU 80 HG2 0.11 -0.03 0.08 -0.04 2.34 2.46 3kpaA1 GLU 80 HG3 0.07 -0.02 0.06 -0.04 2.34 2.41 3kpaA1 ASN 82 HA 0.05 -0.05 0.37 -0.75 4.76 4.37 3kpaA1 ASN 82 HB2 0.07 0.05 0.17 -0.04 2.88 3.13 3kpaA1 ASN 82 HB3 0.09 -0.12 0.18 -0.04 2.79 2.90 3kpaA1 ASN 82 HD21 0.01 -0.00 -0.04 -0.04 7.03 6.95 3kpaA1 ASN 82 HD22 0.04 -0.05 -0.07 -0.04 7.74 7.62 3kpaA1 PHE 83 H -0.19 0.55 0.31 -0.55 8.34 8.46 3kpaA1 PHE 83 HA -0.01 0.13 0.59 -0.75 4.62 4.58 3kpaA1 PHE 83 HB2 -0.08 0.05 0.00 -0.04 3.15 3.09 3kpaA1 PHE 83 HB3 -0.08 0.10 -0.02 -0.04 3.06 3.02 3kpaA1 PHE 83 HD2 -0.12 0.11 -0.39 -0.04 7.28 6.84 3kpaA1 PHE 83 HE2 -0.59 -0.01 -0.17 -0.04 7.38 6.57 3kpaA1 PHE 83 HZ -0.80 -0.05 -0.13 -0.04 7.32 6.31 3kpaA1 ASP 84 H 0.14 0.20 0.23 -0.55 8.40 8.42 3kpaA1 ASP 84 HA 0.14 0.18 1.04 -0.75 4.63 5.24 3kpaA1 ASP 84 HB2 0.06 -0.03 0.08 -0.04 2.71 2.78 3kpaA1 ASP 84 HB3 0.06 0.06 0.08 -0.04 2.70 2.85 3kpaA1 ILE 85 H 0.14 0.67 0.31 -0.55 8.25 8.82 3kpaA1 ILE 85 HA -0.03 0.15 0.80 -0.75 4.18 4.35 3kpaA1 ILE 85 HB 0.05 -0.08 0.28 -0.04 1.89 2.10 3kpaA1 ILE 85 HG12 0.32 -0.06 -0.07 -0.04 1.49 1.65 3kpaA1 ILE 85 HG13 0.35 0.15 0.11 -0.04 1.21 1.77 3kpaA1 ILE 85 HG23 -0.36 0.04 -0.03 -0.04 0.93 0.54 3kpaA1 ILE 85 HD13 -0.33 -0.01 -0.05 -0.04 0.88 0.45 3kpaA1 PRO 86 HA 0.02 0.02 0.40 -0.51 4.44 4.37 3kpaA1 PRO 86 HB2 0.10 -0.13 -0.10 -0.04 2.28 2.11 3kpaA1 PRO 86 HB3 0.05 0.01 0.03 -0.04 2.02 2.07 3kpaA1 PRO 86 HG2 0.09 0.22 -0.34 -0.04 2.03 1.96 3kpaA1 PRO 86 HG3 0.04 0.05 -0.03 -0.04 2.03 2.05 3kpaA1 PRO 86 HD2 0.09 0.12 0.12 -0.04 3.68 3.97 3kpaA1 PRO 86 HD3 0.03 0.32 0.25 -0.04 3.65 4.21 3kpaA1 VAL 87 H -0.01 0.13 0.18 -0.55 8.24 8.00 3kpaA1 VAL 87 HA -0.10 0.10 0.53 -0.75 4.13 3.89 3kpaA1 VAL 87 HB -0.04 0.02 0.17 -0.04 2.12 2.23 3kpaA1 VAL 87 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.84 3kpaA1 VAL 87 HG23 -0.07 -0.00 0.07 -0.04 0.95 0.91 3kpaA1 THR 88 H 0.03 0.03 -0.25 -0.55 8.28 7.54 3kpaA1 THR 88 HA 0.02 0.20 0.77 -0.75 4.39 4.63 3kpaA1 THR 88 HB 0.03 0.01 0.11 -0.04 4.32 4.43 3kpaA1 THR 88 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 3kpaA1 TYR 89 H 0.16 0.32 -0.42 -0.55 8.29 7.80 3kpaA1 TYR 89 HA 0.15 0.16 0.51 -0.75 4.56 4.62 3kpaA1 TYR 89 HB2 0.05 0.00 0.11 -0.04 3.06 3.19 3kpaA1 TYR 89 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 3kpaA1 TYR 89 HD2 0.22 0.10 0.01 -0.04 7.15 7.45 3kpaA1 TYR 89 HE2 0.28 -0.03 0.01 -0.04 6.85 7.07 3kpaA1 PRO 90 HA -0.85 0.08 0.26 -0.51 4.44 3.42 3kpaA1 PRO 90 HB2 -0.33 0.05 0.08 -0.04 2.28 2.04 3kpaA1 PRO 90 HB3 -0.65 0.05 0.12 -0.04 2.02 1.50 3kpaA1 PRO 90 HG2 -0.17 -0.02 0.00 -0.04 2.03 1.80 3kpaA1 PRO 90 HG3 -0.13 0.08 0.14 -0.04 2.03 2.08 3kpaA1 PRO 90 HD2 -0.02 0.01 0.24 -0.04 3.68 3.87 3kpaA1 PRO 90 HD3 0.06 0.33 -0.23 -0.04 3.65 3.76 3kpaA1 GLN 91 H 0.02 0.30 0.00 -0.55 8.47 8.24 3kpaA1 GLN 91 HA 0.07 0.06 0.46 -0.75 4.36 4.20 3kpaA1 GLN 91 HB2 0.06 0.05 0.08 -0.04 2.15 2.29 3kpaA1 GLN 91 HB3 0.06 -0.04 -0.01 -0.04 2.02 1.98 3kpaA1 GLN 91 HG2 -0.01 -0.00 0.00 -0.04 2.40 2.35 3kpaA1 GLN 91 HG3 0.00 -0.05 0.01 -0.04 2.39 2.30 3kpaA1 GLN 91 HE21 -0.08 0.02 -0.06 -0.04 6.97 6.81 3kpaA1 GLN 91 HE22 -0.06 -0.02 -0.07 -0.04 7.69 7.50 3kpaA1 ALA 92 H 0.14 0.21 -0.26 -0.55 8.40 7.95 3kpaA1 ALA 92 HA 0.11 0.20 0.73 -0.75 4.34 4.62 3kpaA1 ALA 92 HB3 0.07 -0.04 -0.10 -0.04 1.41 1.31 3kpaA1 PRO 93 HA -0.26 0.10 0.58 -0.51 4.44 4.35 3kpaA1 PRO 93 HB2 -0.53 0.13 -0.03 -0.04 2.28 1.81 3kpaA1 PRO 93 HB3 -2.29 0.00 0.01 -0.04 2.02 -0.30 3kpaA1 PRO 93 HG2 -0.02 0.04 -0.02 -0.04 2.03 1.99 3kpaA1 PRO 93 HG3 -0.59 0.02 0.01 -0.04 2.03 1.42 3kpaA1 PRO 93 HD2 -0.02 0.01 0.16 -0.04 3.68 3.79 3kpaA1 PRO 93 HD3 -0.23 0.27 0.15 -0.04 3.65 3.80 3kpaA1 PRO 94 HA -0.02 0.05 0.58 -0.51 4.44 4.54 3kpaA1 PRO 94 HB2 -0.13 0.05 -0.07 -0.04 2.28 2.09 3kpaA1 PRO 94 HB3 -0.02 0.12 0.19 -0.04 2.02 2.26 3kpaA1 PRO 94 HG2 -0.54 0.00 -0.05 -0.04 2.03 1.39 3kpaA1 PRO 94 HG3 -0.40 -0.03 -0.01 -0.04 2.03 1.56 3kpaA1 PRO 94 HD2 -0.29 0.05 0.15 -0.04 3.68 3.54 3kpaA1 PRO 94 HD3 0.05 0.11 0.17 -0.04 3.65 3.94 3kpaA1 GLU 95 H -0.01 0.14 0.21 -0.55 8.60 8.39 3kpaA1 GLU 95 HA -0.07 0.15 0.76 -0.75 4.29 4.37 3kpaA1 GLU 95 HB2 -0.02 -0.06 0.14 -0.04 2.09 2.10 3kpaA1 GLU 95 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 3kpaA1 GLU 95 HG2 0.11 0.07 -0.07 -0.04 2.34 2.41 3kpaA1 GLU 95 HG3 0.03 -0.02 -0.03 -0.04 2.34 2.28 3kpaA1 ILE 96 H -0.19 0.18 0.11 -0.55 8.25 7.80 3kpaA1 ILE 96 HA -0.01 0.23 0.76 -0.75 4.18 4.40 3kpaA1 ILE 96 HB -0.28 -0.04 0.07 -0.04 1.89 1.60 3kpaA1 ILE 96 HG12 -0.46 0.02 -0.19 -0.04 1.49 0.81 3kpaA1 ILE 96 HG13 -0.43 -0.06 -0.39 -0.04 1.21 0.30 3kpaA1 ILE 96 HG23 -0.11 0.01 -0.22 -0.04 0.93 0.57 3kpaA1 ILE 96 HD13 -0.42 -0.02 -0.15 -0.04 0.88 0.25 3kpaA1 ALA 97 H -0.00 0.79 0.41 -0.55 8.40 9.05 3kpaA1 ALA 97 HA -0.18 0.19 0.77 -0.75 4.34 4.37 3kpaA1 ALA 97 HB3 -0.06 -0.01 0.01 -0.04 1.41 1.30 3kpaA1 LEU 98 H -0.18 0.64 0.14 -0.55 8.37 8.43 3kpaA1 LEU 98 HA -0.01 0.39 0.81 -0.75 4.35 4.79 3kpaA1 LEU 98 HB2 -0.26 0.02 0.16 -0.04 1.64 1.52 3kpaA1 LEU 98 HB3 -0.10 -0.14 0.12 -0.04 1.64 1.49 3kpaA1 LEU 98 HG 0.02 0.06 -0.03 -0.04 1.64 1.65 3kpaA1 LEU 98 HD13 -0.15 0.10 -0.36 -0.04 0.93 0.48 3kpaA1 LEU 98 HD23 -0.31 -0.02 -0.08 -0.04 0.89 0.44 3kpaA1 PRO 99 HA -0.03 0.03 0.29 -0.51 4.44 4.23 3kpaA1 PRO 99 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.22 3kpaA1 PRO 99 HB3 -0.01 0.00 0.03 -0.04 2.02 2.01 3kpaA1 PRO 99 HG2 0.02 -0.00 -0.02 -0.04 2.03 1.98 3kpaA1 PRO 99 HG3 -0.01 0.11 -0.01 -0.04 2.03 2.07 3kpaA1 PRO 99 HD2 0.04 0.10 0.05 -0.04 3.68 3.83 3kpaA1 PRO 99 HD3 0.00 0.34 -0.38 -0.04 3.65 3.57 3kpaA1 GLU 100 H 0.07 0.15 -0.17 -0.55 8.60 8.11 3kpaA1 GLU 100 HA 0.06 0.06 0.52 -0.75 4.29 4.17 3kpaA1 GLU 100 HB2 0.20 0.02 0.04 -0.04 2.09 2.32 3kpaA1 GLU 100 HB3 0.16 0.06 0.07 -0.04 1.99 2.25 3kpaA1 GLU 100 HG2 0.09 0.02 0.07 -0.04 2.34 2.48 3kpaA1 GLU 100 HG3 0.10 -0.06 0.07 -0.04 2.34 2.41 3kpaA1 LEU 101 H 0.01 0.44 -0.31 -0.55 8.37 7.97 3kpaA1 LEU 101 HA 0.03 0.19 0.58 -0.75 4.35 4.40 3kpaA1 LEU 101 HB2 -0.00 0.18 0.04 -0.04 1.64 1.81 3kpaA1 LEU 101 HB3 0.07 -0.08 0.02 -0.04 1.64 1.61 3kpaA1 LEU 101 HG -0.17 -0.03 -0.07 -0.04 1.64 1.33 3kpaA1 LEU 101 HD13 -0.23 0.00 -0.09 -0.04 0.93 0.57 3kpaA1 LEU 101 HD23 0.03 0.00 -0.26 -0.04 0.89 0.62 3kpaA1 GLU 102 H -0.00 0.26 -0.21 -0.55 8.60 8.10 3kpaA1 GLU 102 HA -0.01 -0.00 0.39 -0.75 4.29 3.91 3kpaA1 GLU 102 HB2 -0.01 0.10 0.07 -0.04 2.09 2.21 3kpaA1 GLU 102 HB3 -0.02 -0.06 -0.02 -0.04 1.99 1.85 3kpaA1 GLU 102 HG2 -0.03 -0.10 0.05 -0.04 2.34 2.21 3kpaA1 GLU 102 HG3 -0.03 0.11 0.09 -0.04 2.34 2.47 3kpaA1 GLY 103 H -0.01 0.15 0.17 -0.55 8.43 8.18 3kpaA1 GLY 103 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.75 3kpaA1 GLY 103 HA3 -0.06 0.09 0.43 -0.51 4.01 3.96 3kpaA1 LYS 104 H -0.07 0.55 -0.42 -0.55 8.42 7.94 3kpaA1 LYS 104 HA -0.53 0.12 0.72 -0.75 4.32 3.88 3kpaA1 LYS 104 HB2 -0.04 0.17 0.05 -0.04 1.87 2.01 3kpaA1 LYS 104 HB3 -0.08 -0.07 0.04 -0.04 1.79 1.63 3kpaA1 LYS 104 HG2 -0.32 -0.06 -0.07 -0.04 1.46 0.97 3kpaA1 LYS 104 HG3 -0.11 0.12 -0.20 -0.04 1.46 1.24 3kpaA1 LYS 104 HD2 0.05 0.00 0.00 -0.04 1.69 1.70 3kpaA1 LYS 104 HD3 0.09 -0.05 -0.05 -0.04 1.68 1.61 3kpaA1 LYS 104 HE2 0.02 0.03 0.02 -0.04 2.99 3.02 3kpaA1 LYS 104 HE3 0.10 -0.02 0.03 -0.04 2.99 3.06 3kpaA1 THR 105 H -0.01 0.19 -0.03 -0.55 8.28 7.88 3kpaA1 THR 105 HA 0.02 0.12 0.58 -0.75 4.39 4.35 3kpaA1 THR 105 HB -0.02 0.19 -0.10 -0.04 4.32 4.36 3kpaA1 THR 105 HG23 0.21 0.03 -0.15 -0.04 1.22 1.26 3kpaA1 VAL 106 H 0.02 0.18 0.11 -0.55 8.24 8.00 3kpaA1 VAL 106 HA 0.05 0.14 0.64 -0.75 4.13 4.20 3kpaA1 VAL 106 HB 0.03 0.00 0.11 -0.04 2.12 2.23 3kpaA1 VAL 106 HG13 0.02 0.01 0.00 -0.04 0.97 0.96 3kpaA1 VAL 106 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 3kpaA1 LYS 107 H 0.09 0.05 -0.24 -0.55 8.42 7.77 3kpaA1 LYS 107 HA 0.15 0.14 0.35 -0.75 4.32 4.21 3kpaA1 LYS 107 HB2 0.10 0.01 0.08 -0.04 1.87 2.02 3kpaA1 LYS 107 HB3 0.32 0.15 0.12 -0.04 1.79 2.34 3kpaA1 LYS 107 HG2 0.02 -0.13 -0.05 -0.04 1.46 1.26 3kpaA1 LYS 107 HG3 -0.09 0.03 0.02 -0.04 1.46 1.38 3kpaA1 LYS 107 HD2 0.05 0.09 0.03 -0.04 1.69 1.83 3kpaA1 LYS 107 HD3 0.09 0.02 -0.01 -0.04 1.68 1.73 3kpaA1 LYS 107 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 3kpaA1 LYS 107 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 3kpaA1 TYR 109 HA 0.00 -0.10 0.19 -0.75 4.56 3.90 3kpaA1 TYR 109 HB2 -0.01 -0.16 0.08 -0.04 3.06 2.93 3kpaA1 TYR 109 HB3 0.00 -0.01 0.02 -0.04 2.98 2.96 3kpaA1 TYR 109 HD2 -0.01 -0.02 -0.24 -0.04 7.15 6.83 3kpaA1 TYR 109 HE2 -0.03 0.13 -0.17 -0.04 6.85 6.74 3kpaA1 ARG 110 H 0.13 0.07 0.07 -0.55 8.46 8.18 3kpaA1 ARG 110 HA -0.02 -0.08 0.38 -0.75 4.34 3.87 3kpaA1 ARG 110 HB2 -0.00 0.01 0.02 -0.04 1.90 1.88 3kpaA1 ARG 110 HB3 0.04 -0.01 0.13 -0.04 1.80 1.92 3kpaA1 ARG 110 HG2 0.28 -0.02 0.04 -0.04 1.67 1.93 3kpaA1 ARG 110 HG3 0.00 0.07 0.02 -0.04 1.67 1.73 3kpaA1 ARG 110 HD2 0.04 -0.01 0.00 -0.04 3.22 3.21 3kpaA1 ARG 110 HD3 0.09 -0.02 0.02 -0.04 3.22 3.27 3kpaA1 GLY 111 H -0.06 0.03 0.18 -0.55 8.43 8.03 3kpaA1 GLY 111 HA2 -0.06 -0.03 0.31 -0.51 4.01 3.72 3kpaA1 GLY 111 HA3 -0.11 0.17 0.73 -0.51 4.01 4.29 3kpaA1 GLY 112 H -0.10 0.07 0.05 -0.55 8.43 7.90 3kpaA1 GLY 112 HA2 -0.08 0.01 0.19 -0.51 4.01 3.61 3kpaA1 GLY 112 HA3 -0.09 -0.02 0.40 -0.51 4.01 3.79 3kpaA1 LYS 113 H -0.32 0.23 -0.44 -0.55 8.42 7.35 3kpaA1 LYS 113 HA -0.29 0.18 0.53 -0.75 4.32 3.99 3kpaA1 LYS 113 HB2 -1.32 0.01 -0.12 -0.04 1.87 0.40 3kpaA1 LYS 113 HB3 -0.53 -0.03 -0.13 -0.04 1.79 1.05 3kpaA1 LYS 113 HG2 -0.25 -0.00 -0.28 -0.04 1.46 0.89 3kpaA1 LYS 113 HG3 -0.38 0.16 -0.12 -0.04 1.46 1.08 3kpaA1 LYS 113 HD2 -0.22 -0.06 -0.15 -0.04 1.69 1.22 3kpaA1 LYS 113 HD3 -0.14 -0.04 -0.09 -0.04 1.68 1.36 3kpaA1 LYS 113 HE2 -0.31 0.24 -0.00 -0.04 2.99 2.88 3kpaA1 LYS 113 HE3 -0.20 -0.05 -0.06 -0.04 2.99 2.63 3kpaA1 ILE 114 H -0.35 0.51 0.32 -0.55 8.25 8.19 3kpaA1 ILE 114 HA -0.27 0.14 0.58 -0.75 4.18 3.88 3kpaA1 ILE 114 HB -1.62 0.02 0.03 -0.04 1.89 0.28 3kpaA1 ILE 114 HG12 -0.50 0.21 0.14 -0.04 1.49 1.30 3kpaA1 ILE 114 HG13 -0.39 -0.09 0.06 -0.04 1.21 0.74 3kpaA1 ILE 114 HG23 -1.49 0.01 -0.02 -0.04 0.93 -0.62 3kpaA1 ILE 114 HD13 -0.58 -0.01 -0.11 -0.04 0.88 0.14 3kpaA1 CYS 115 H 0.24 0.61 0.15 -0.55 8.50 8.96 3kpaA1 CYS 115 HA 0.19 0.14 0.50 -0.75 4.58 4.66 3kpaA1 CYS 115 HB2 0.25 -0.07 0.11 -0.04 2.97 3.23 3kpaA1 CYS 115 HB3 0.14 -0.05 0.02 -0.04 2.97 3.04 3kpaA1 THR 117 HA 0.16 -0.01 0.21 -0.75 4.39 4.00 3kpaA1 THR 117 HB 0.33 -0.27 0.03 -0.04 4.32 4.38 3kpaA1 THR 117 HG23 0.13 0.03 0.08 -0.04 1.22 1.42 3kpaA1 THR 118 H 0.11 0.16 0.08 -0.55 8.28 8.08 3kpaA1 THR 118 HA 0.18 0.10 0.47 -0.75 4.39 4.39 3kpaA1 THR 118 HB -0.37 -0.00 0.01 -0.04 4.32 3.92 3kpaA1 THR 118 HG23 -0.04 0.01 0.03 -0.04 1.22 1.17 3kpaA1 HIS 119 H 0.16 0.08 -0.28 -0.55 8.41 7.83 3kpaA1 HIS 119 HA 0.09 0.07 0.33 -0.75 4.63 4.37 3kpaA1 HIS 119 HB2 0.08 0.08 -0.02 -0.04 3.26 3.36 3kpaA1 HIS 119 HB3 0.06 0.02 0.04 -0.04 3.20 3.28 3kpaA1 HIS 119 HD2 0.04 0.02 -0.01 -0.04 6.97 6.97 3kpaA1 HIS 119 HE1 0.04 0.02 0.01 -0.04 7.75 7.78 3kpaA1 PHE 120 H 0.22 0.36 -0.40 -0.55 8.34 7.97 3kpaA1 PHE 120 HA 0.02 0.03 0.33 -0.75 4.62 4.24 3kpaA1 PHE 120 HB2 -0.14 0.08 0.09 -0.04 3.15 3.13 3kpaA1 PHE 120 HB3 -0.57 0.19 0.13 -0.04 3.06 2.77 3kpaA1 PHE 120 HD2 -0.89 0.03 -0.19 -0.04 7.28 6.18 3kpaA1 PHE 120 HE2 -0.25 0.01 -0.09 -0.04 7.38 7.00 3kpaA1 PHE 120 HZ -0.38 -0.04 -0.05 -0.04 7.32 6.81 3kpaA1 PHE 121 H 0.15 0.28 -0.16 -0.55 8.34 8.06 3kpaA1 PHE 121 HA -0.03 0.07 0.32 -0.75 4.62 4.21 3kpaA1 PHE 121 HB2 0.06 0.08 0.13 -0.04 3.15 3.38 3kpaA1 PHE 121 HB3 0.06 -0.03 0.03 -0.04 3.06 3.08 3kpaA1 PHE 121 HD2 0.10 0.02 0.05 -0.04 7.28 7.41 3kpaA1 PHE 121 HE2 0.06 0.02 -0.03 -0.04 7.38 7.38 3kpaA1 PHE 121 HZ 0.00 0.04 -0.01 -0.04 7.32 7.31 3kpaA1 PRO 122 HA 0.06 0.04 0.55 -0.51 4.44 4.57 3kpaA1 PRO 122 HB2 0.05 0.07 -0.09 -0.04 2.28 2.27 3kpaA1 PRO 122 HB3 0.03 -0.01 0.06 -0.04 2.02 2.06 3kpaA1 PRO 122 HG2 0.06 0.03 0.04 -0.04 2.03 2.12 3kpaA1 PRO 122 HG3 0.06 -0.01 0.06 -0.04 2.03 2.11 3kpaA1 PRO 122 HD2 0.13 0.15 -0.18 -0.04 3.68 3.74 3kpaA1 PRO 122 HD3 0.22 0.11 0.16 -0.04 3.65 4.10 3kpaA1 LEU 123 H 0.00 0.35 -0.41 -0.55 8.37 7.77 3kpaA1 LEU 123 HA -0.04 0.02 0.48 -0.75 4.35 4.06 3kpaA1 LEU 123 HB2 0.05 0.06 0.09 -0.04 1.64 1.80 3kpaA1 LEU 123 HB3 -0.05 0.16 0.12 -0.04 1.64 1.83 3kpaA1 LEU 123 HG 0.19 -0.00 -0.17 -0.04 1.64 1.62 3kpaA1 LEU 123 HD13 0.05 -0.02 0.00 -0.04 0.93 0.93 3kpaA1 LEU 123 HD23 0.15 -0.01 -0.05 -0.04 0.89 0.93 3kpaA1 TRP 124 H -0.12 0.58 -0.01 -0.55 7.97 7.87 3kpaA1 TRP 124 HA -0.24 -0.00 0.42 -0.75 4.62 4.04 3kpaA1 TRP 124 HB2 -0.81 0.01 0.08 -0.04 3.23 2.46 3kpaA1 TRP 124 HB3 -0.26 0.11 0.19 -0.04 3.23 3.24 3kpaA1 TRP 124 HD1 -0.04 0.03 -0.14 -0.04 7.22 7.03 3kpaA1 TRP 124 HE1 -0.07 0.24 -0.34 -0.04 10.20 9.99 3kpaA1 TRP 124 HE3 0.00 -0.01 -0.10 -0.04 7.59 7.44 3kpaA1 TRP 124 HZ2 -0.22 0.03 -0.11 -0.04 7.44 7.09 3kpaA1 TRP 124 HZ3 0.21 -0.06 -0.17 -0.04 7.13 7.07 3kpaA1 TRP 124 HH2 0.17 -0.13 -0.26 -0.04 7.19 6.92 3kpaA1 ALA 125 H 0.10 0.60 -0.05 -0.55 8.40 8.50 3kpaA1 ALA 125 HA -0.01 0.06 0.28 -0.75 4.34 3.91 3kpaA1 ALA 125 HB3 0.05 -0.01 0.11 -0.04 1.41 1.52 3kpaA1 ARG 126 H -0.15 0.36 -0.37 -0.55 8.46 7.76 3kpaA1 ARG 126 HA -0.15 0.16 0.83 -0.75 4.34 4.43 3kpaA1 ARG 126 HB2 -0.10 -0.06 0.17 -0.04 1.90 1.87 3kpaA1 ARG 126 HB3 -0.08 -0.07 0.06 -0.04 1.80 1.67 3kpaA1 ARG 126 HG2 -0.11 0.24 0.14 -0.04 1.67 1.90 3kpaA1 ARG 126 HG3 -0.10 -0.07 -0.00 -0.04 1.67 1.45 3kpaA1 ARG 126 HD2 -0.04 -0.09 0.02 -0.04 3.22 3.06 3kpaA1 ARG 126 HD3 -0.04 0.04 0.05 -0.04 3.22 3.24 3kpaA1 ASN 127 H -0.51 0.50 -0.31 -0.55 8.53 7.66 3kpaA1 ASN 127 HA -0.30 0.14 0.82 -0.75 4.76 4.65 3kpaA1 ASN 127 HB2 -1.44 0.16 0.12 -0.04 2.88 1.67 3kpaA1 ASN 127 HB3 -1.69 -0.15 0.15 -0.04 2.79 1.06 3kpaA1 ASN 127 HD21 -0.21 -0.12 -0.05 -0.04 7.03 6.61 3kpaA1 ASN 127 HD22 -0.44 0.66 0.08 -0.04 7.74 8.00 3kpaA1 VAL 128 H -0.50 0.28 -0.24 -0.55 8.24 7.24 3kpaA1 VAL 128 HA -0.77 0.06 0.61 -0.75 4.13 3.28 3kpaA1 VAL 128 HB -0.33 0.04 0.10 -0.04 2.12 1.88 3kpaA1 VAL 128 HG13 -0.27 -0.04 -0.24 -0.04 0.97 0.38 3kpaA1 VAL 128 HG23 -0.53 0.08 -0.02 -0.04 0.95 0.44 3kpaA1 PRO 129 HA -0.51 0.10 0.31 -0.51 4.44 3.83 3kpaA1 PRO 129 HB2 -0.22 0.11 -0.05 -0.04 2.28 2.08 3kpaA1 PRO 129 HB3 -0.26 -0.06 0.01 -0.04 2.02 1.67 3kpaA1 PRO 129 HG2 -0.37 0.07 -0.28 -0.04 2.03 1.41 3kpaA1 PRO 129 HG3 -0.23 -0.06 -0.13 -0.04 2.03 1.56 3kpaA1 PRO 129 HD2 -1.44 0.09 0.25 -0.04 3.68 2.54 3kpaA1 PRO 129 HD3 -0.47 0.08 0.01 -0.04 3.65 3.22 3kpaA1 TYR 130 H -0.93 0.36 -0.06 -0.55 8.29 7.11 3kpaA1 TYR 130 HA -0.08 0.25 0.23 -0.75 4.56 4.20 3kpaA1 TYR 130 HB2 -0.22 0.05 0.05 -0.04 3.06 2.90 3kpaA1 TYR 130 HB3 -0.06 -0.09 0.13 -0.04 2.98 2.93 3kpaA1 TYR 130 HD2 -0.20 0.11 -0.04 -0.04 7.15 6.98 3kpaA1 TYR 130 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.65 3kpaA1 PHE 131 H -0.42 0.30 -0.10 -0.55 8.34 7.57 3kpaA1 PHE 131 HA -0.74 0.09 0.91 -0.75 4.62 4.12 3kpaA1 PHE 131 HB2 -1.10 0.09 0.02 -0.04 3.15 2.11 3kpaA1 PHE 131 HB3 -0.36 -0.05 -0.03 -0.04 3.06 2.58 3kpaA1 PHE 131 HD2 -0.35 -0.01 -0.28 -0.04 7.28 6.60 3kpaA1 PHE 131 HE2 -0.12 -0.01 -0.10 -0.04 7.38 7.12 3kpaA1 PHE 131 HZ -0.06 -0.02 -0.05 -0.04 7.32 7.14 3kpaA1 GLY 132 H 0.59 0.06 0.13 -0.55 8.43 8.67 3kpaA1 GLY 132 HA2 0.51 0.32 0.74 -0.51 4.01 5.07 3kpaA1 GLY 132 HA3 0.31 -0.00 0.39 -0.51 4.01 4.20 3kpaA1 ILE 133 H 0.18 0.22 0.16 -0.55 8.25 8.26 3kpaA1 ILE 133 HA -0.09 0.11 0.32 -0.75 4.18 3.76 3kpaA1 ILE 133 HB -0.17 -0.03 0.13 -0.04 1.89 1.78 3kpaA1 ILE 133 HG12 -0.39 0.06 0.01 -0.04 1.49 1.13 3kpaA1 ILE 133 HG13 -0.04 -0.04 0.11 -0.04 1.21 1.20 3kpaA1 ILE 133 HG23 -0.52 0.02 -0.15 -0.04 0.93 0.24 3kpaA1 ILE 133 HD13 -0.73 0.02 -0.01 -0.04 0.88 0.12 3kpaA1 SER 134 H 0.01 0.12 -0.09 -0.55 8.46 7.95 3kpaA1 SER 134 HA -0.06 0.07 0.40 -0.75 4.49 4.14 3kpaA1 SER 134 HB2 -0.35 0.09 -0.03 -0.04 3.95 3.61 3kpaA1 SER 134 HB3 0.02 -0.00 -0.06 -0.04 3.93 3.85 3kpaA1 HIS 135 H 0.06 0.15 -0.36 -0.55 8.41 7.71 3kpaA1 HIS 135 HA -0.20 0.06 0.46 -0.75 4.63 4.20 3kpaA1 HIS 135 HB2 0.12 0.16 0.11 -0.04 3.26 3.61 3kpaA1 HIS 135 HB3 -0.34 0.02 0.01 -0.04 3.20 2.84 3kpaA1 HIS 135 HD2 -0.88 0.01 -0.00 -0.04 6.97 6.04 3kpaA1 HIS 135 HE1 -0.03 0.31 0.08 -0.04 7.75 8.06 3kpaA1 VAL 136 H 0.22 0.42 -0.02 -0.55 8.24 8.32 3kpaA1 VAL 136 HA 0.23 0.06 0.47 -0.75 4.13 4.13 3kpaA1 VAL 136 HB -0.24 0.08 0.10 -0.04 2.12 2.02 3kpaA1 VAL 136 HG13 -0.40 0.00 -0.09 -0.04 0.97 0.44 3kpaA1 VAL 136 HG23 -0.09 0.05 -0.04 -0.04 0.95 0.83 3kpaA1 LEU 137 H -0.11 0.58 -0.18 -0.55 8.37 8.11 3kpaA1 LEU 137 HA 0.02 -0.03 0.47 -0.75 4.35 4.05 3kpaA1 LEU 137 HB2 -0.04 0.13 0.10 -0.04 1.64 1.79 3kpaA1 LEU 137 HB3 -0.17 -0.02 -0.01 -0.04 1.64 1.40 3kpaA1 LEU 137 HG -0.36 0.11 -0.02 -0.04 1.64 1.33 3kpaA1 LEU 137 HD13 -0.93 -0.03 -0.13 -0.04 0.93 -0.20 3kpaA1 LEU 137 HD23 -0.41 -0.01 -0.11 -0.04 0.89 0.33 3kpaA1 ALA 138 H 0.01 0.43 -0.10 -0.55 8.40 8.20 3kpaA1 ALA 138 HA 0.33 0.04 0.34 -0.75 4.34 4.30 3kpaA1 ALA 138 HB3 -0.17 -0.00 0.06 -0.04 1.41 1.25 3kpaA1 LEU 139 H 0.11 0.69 0.00 -0.55 8.37 8.62 3kpaA1 LEU 139 HA 0.10 0.11 0.78 -0.75 4.35 4.59 3kpaA1 LEU 139 HB2 0.40 0.11 0.04 -0.04 1.64 2.14 3kpaA1 LEU 139 HB3 0.31 -0.06 0.02 -0.04 1.64 1.86 3kpaA1 LEU 139 HG 0.05 -0.07 -0.07 -0.04 1.64 1.51 3kpaA1 LEU 139 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 3kpaA1 LEU 139 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.88 3kpaA1 GLY 140 H -0.00 0.35 -0.13 -0.55 8.43 8.10 3kpaA1 GLY 140 HA2 -0.33 0.12 0.70 -0.51 4.01 3.99 3kpaA1 GLY 140 HA3 -0.60 0.05 0.35 -0.51 4.01 3.30 3kpaA1 LEU 141 H -0.07 0.36 0.22 -0.55 8.37 8.33 3kpaA1 LEU 141 HA -0.04 0.06 0.31 -0.75 4.35 3.93 3kpaA1 LEU 141 HB2 -0.08 -0.01 0.03 -0.04 1.64 1.54 3kpaA1 LEU 141 HB3 0.26 0.03 0.17 -0.04 1.64 2.06 3kpaA1 LEU 141 HG 0.44 0.02 -0.26 -0.04 1.64 1.79 3kpaA1 LEU 141 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 3kpaA1 LEU 141 HD23 0.08 -0.01 -0.11 -0.04 0.89 0.81 3kpaA1 GLY 142 H 0.07 0.67 0.02 -0.55 8.43 8.65 3kpaA1 GLY 142 HA2 -0.85 -0.01 0.36 -0.51 4.01 3.00 3kpaA1 GLY 142 HA3 -0.43 0.12 0.29 -0.51 4.01 3.47 3kpaA1 PRO 143 HA -0.06 -0.00 0.46 -0.51 4.44 4.33 3kpaA1 PRO 143 HB2 0.03 0.13 -0.03 -0.04 2.28 2.37 3kpaA1 PRO 143 HB3 -0.00 -0.07 0.04 -0.04 2.02 1.95 3kpaA1 PRO 143 HG2 0.03 0.26 -0.02 -0.04 2.03 2.27 3kpaA1 PRO 143 HG3 -0.01 -0.05 0.03 -0.04 2.03 1.95 3kpaA1 PRO 143 HD2 -0.00 0.04 -0.80 -0.04 3.68 2.87 3kpaA1 PRO 143 HD3 -0.05 0.29 -0.09 -0.04 3.65 3.75 3kpaA1 TRP 144 H 0.17 0.47 -0.31 -0.55 7.97 7.75 3kpaA1 TRP 144 HA -0.06 -0.02 0.39 -0.75 4.62 4.18 3kpaA1 TRP 144 HB2 -0.09 0.15 0.05 -0.04 3.23 3.31 3kpaA1 TRP 144 HB3 -0.08 0.09 0.12 -0.04 3.23 3.33 3kpaA1 TRP 144 HD1 -0.03 0.18 -0.03 -0.04 7.22 7.30 3kpaA1 TRP 144 HE1 -0.01 0.27 0.09 -0.04 10.20 10.51 3kpaA1 TRP 144 HE3 -0.08 0.08 -0.34 -0.04 7.59 7.22 3kpaA1 TRP 144 HZ2 -0.06 -0.00 -0.07 -0.04 7.44 7.26 3kpaA1 TRP 144 HZ3 -0.23 -0.00 -0.11 -0.04 7.13 6.75 3kpaA1 TRP 144 HH2 -0.17 -0.00 -0.10 -0.04 7.19 6.88 3kpaA1 LEU 145 H 0.25 0.66 -0.11 -0.55 8.37 8.62 3kpaA1 LEU 145 HA 0.13 -0.04 0.42 -0.75 4.35 4.10 3kpaA1 LEU 145 HB2 -0.02 0.20 0.15 -0.04 1.64 1.92 3kpaA1 LEU 145 HB3 0.11 -0.06 -0.07 -0.04 1.64 1.58 3kpaA1 LEU 145 HG 0.32 0.12 0.01 -0.04 1.64 2.05 3kpaA1 LEU 145 HD13 0.26 -0.02 -0.13 -0.04 0.93 1.00 3kpaA1 LEU 145 HD23 0.39 -0.02 -0.08 -0.04 0.89 1.13 3kpaA1 SER 146 H -0.07 0.45 -0.16 -0.55 8.46 8.14 3kpaA1 SER 146 HA -0.04 0.01 0.32 -0.75 4.49 4.02 3kpaA1 SER 146 HB2 -0.08 0.08 0.12 -0.04 3.95 4.04 3kpaA1 SER 146 HB3 -0.05 -0.08 0.07 -0.04 3.93 3.83 3kpaA1 ILE 147 H -0.18 0.37 -0.32 -0.55 8.25 7.57 3kpaA1 ILE 147 HA -0.13 0.10 0.83 -0.75 4.18 4.23 3kpaA1 ILE 147 HB -0.11 -0.04 0.05 -0.04 1.89 1.74 3kpaA1 ILE 147 HG12 -0.20 -0.01 -0.14 -0.04 1.49 1.10 3kpaA1 ILE 147 HG13 -0.12 -0.03 0.08 -0.04 1.21 1.10 3kpaA1 ILE 147 HG23 -0.27 0.07 0.11 -0.04 0.93 0.81 3kpaA1 ILE 147 HD13 -0.08 -0.02 0.01 -0.04 0.88 0.75 3kpaA1 GLU 148 H -0.52 0.55 0.12 -0.55 8.60 8.20 3kpaA1 GLU 148 HA -0.37 0.00 0.42 -0.75 4.29 3.59 3kpaA1 GLU 148 HB2 -1.39 0.09 0.10 -0.04 2.09 0.85 3kpaA1 GLU 148 HB3 -0.75 -0.06 0.00 -0.04 1.99 1.15 3kpaA1 GLU 148 HG2 -1.12 0.11 0.13 -0.04 2.34 1.42 3kpaA1 GLU 148 HG3 -1.98 0.01 0.04 -0.04 2.34 0.36 3kpaA1 VAL 149 H -0.28 0.47 0.07 -0.55 8.24 7.95 3kpaA1 VAL 149 HA -0.16 0.01 0.30 -0.75 4.13 3.52 3kpaA1 VAL 149 HB -0.05 0.15 0.06 -0.04 2.12 2.24 3kpaA1 VAL 149 HG13 -0.08 -0.02 -0.17 -0.04 0.97 0.66 3kpaA1 VAL 149 HG23 0.11 -0.03 0.02 -0.04 0.95 1.01 3kpaA1 PRO 150 HA -0.99 0.01 0.41 -0.51 4.44 3.36 3kpaA1 PRO 150 HB2 -0.21 0.05 -0.03 -0.04 2.28 2.04 3kpaA1 PRO 150 HB3 -0.38 -0.08 0.04 -0.04 2.02 1.55 3kpaA1 PRO 150 HG2 -0.09 0.24 0.06 -0.04 2.03 2.21 3kpaA1 PRO 150 HG3 -0.11 -0.06 0.02 -0.04 2.03 1.85 3kpaA1 PRO 150 HD2 -0.21 0.07 -0.75 -0.04 3.68 2.75 3kpaA1 PRO 150 HD3 -0.15 0.14 -0.04 -0.04 3.65 3.55 3kpaA1 ALA 151 H -0.23 0.31 -0.34 -0.55 8.40 7.58 3kpaA1 ALA 151 HA -0.14 -0.04 0.32 -0.75 4.34 3.73 3kpaA1 ALA 151 HB3 -0.14 0.06 0.18 -0.04 1.41 1.47 3kpaA1 VAL 153 HA -0.13 -0.08 0.33 -0.75 4.13 3.50 3kpaA1 VAL 153 HB -0.53 0.04 0.03 -0.04 2.12 1.62 3kpaA1 VAL 153 HG13 0.09 -0.02 -0.15 -0.04 0.97 0.85 3kpaA1 VAL 153 HG23 -0.76 0.08 -0.06 -0.04 0.95 0.17 3kpaA1 GLU 154 H -0.21 0.62 -0.99 -0.55 8.60 7.48 3kpaA1 GLU 154 HA -0.03 0.00 0.51 -0.75 4.29 4.02 3kpaA1 GLU 154 HB2 -0.11 0.27 0.14 -0.04 2.09 2.34 3kpaA1 GLU 154 HB3 -0.08 -0.01 0.07 -0.04 1.99 1.93 3kpaA1 GLU 154 HG2 0.00 -0.07 0.02 -0.04 2.34 2.25 3kpaA1 GLU 154 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.32 3kpaA1 GLU 155 H -0.18 0.63 0.46 -0.55 8.60 8.96 3kpaA1 GLU 155 HA -0.19 0.03 0.58 -0.75 4.29 3.95 3kpaA1 GLU 155 HB2 -0.42 0.04 0.05 -0.04 2.09 1.72 3kpaA1 GLU 155 HB3 -0.72 -0.06 0.05 -0.04 1.99 1.22 3kpaA1 GLU 155 HG2 -0.13 -0.09 0.09 -0.04 2.34 2.17 3kpaA1 GLU 155 HG3 -0.12 0.10 0.12 -0.04 2.34 2.40 3kpaA1 GLY 156 H -0.20 0.20 -0.38 -0.55 8.43 7.51 3kpaA1 GLY 156 HA2 -0.07 0.13 0.23 -0.51 4.01 3.80 3kpaA1 GLY 156 HA3 -0.14 0.11 0.60 -0.51 4.01 4.07 3kpaA1 TYR 157 H -0.27 0.09 -0.11 -0.55 8.29 7.45 3kpaA1 TYR 157 HA 0.03 0.12 0.61 -0.75 4.56 4.57 3kpaA1 TYR 157 HB2 0.01 0.05 -0.06 -0.04 3.06 3.03 3kpaA1 TYR 157 HB3 0.03 -0.00 0.07 -0.04 2.98 3.04 3kpaA1 TYR 157 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.07 3kpaA1 TYR 157 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.76 3kpaA1 LEU 158 H 0.06 0.11 -0.10 -0.55 8.37 7.88 3kpaA1 LEU 158 HA 0.18 0.14 0.89 -0.75 4.35 4.80 3kpaA1 LEU 158 HB2 0.00 0.06 0.07 -0.04 1.64 1.73 3kpaA1 LEU 158 HB3 0.07 0.03 -0.08 -0.04 1.64 1.62 3kpaA1 LEU 158 HG 0.22 0.02 -0.18 -0.04 1.64 1.65 3kpaA1 LEU 158 HD13 0.17 0.01 -0.05 -0.04 0.93 1.01 3kpaA1 LEU 158 HD23 0.39 -0.01 0.05 -0.04 0.89 1.28 3kpaA1 LYS 159 H 0.20 0.23 0.18 -0.55 8.42 8.47 3kpaA1 LYS 159 HA 0.21 0.21 0.64 -0.75 4.32 4.62 3kpaA1 LYS 159 HB2 0.08 -0.03 0.08 -0.04 1.87 1.96 3kpaA1 LYS 159 HB3 0.09 0.08 -0.06 -0.04 1.79 1.87 3kpaA1 LYS 159 HG2 0.09 0.05 -0.11 -0.04 1.46 1.44 3kpaA1 LYS 159 HG3 0.08 -0.03 -0.05 -0.04 1.46 1.42 3kpaA1 LYS 159 HD2 0.05 -0.02 -0.04 -0.04 1.69 1.63 3kpaA1 LYS 159 HD3 0.04 -0.04 -0.06 -0.04 1.68 1.58 3kpaA1 LYS 159 HE2 0.05 0.03 -0.03 -0.04 2.99 3.00 3kpaA1 LYS 159 HE3 0.05 0.05 -0.06 -0.04 2.99 2.99 3kpaA1 PRO 160 HA -0.24 0.11 0.16 -0.51 4.44 3.95 3kpaA1 PRO 160 HB2 -0.03 0.00 0.03 -0.04 2.28 2.24 3kpaA1 PRO 160 HB3 -0.05 0.02 0.08 -0.04 2.02 2.03 3kpaA1 PRO 160 HG2 0.02 0.01 0.05 -0.04 2.03 2.07 3kpaA1 PRO 160 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 3kpaA1 PRO 160 HD2 0.09 0.10 0.20 -0.04 3.68 4.04 3kpaA1 PRO 160 HD3 0.13 0.17 0.09 -0.04 3.65 3.99