============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 5 1.040 31.423 14.338 10.732 -99.200 -91.000 TRP6 5 1.020 30.819 14.520 8.441 -99.200 -91.000 TYR 23 0.840 25.049 -4.501 -1.357 -99.200 -91.000 PHE 35 1.000 29.544 -3.128 2.845 -99.200 -91.000 PHE 50 1.000 16.111 -6.326 3.751 -99.200 -91.000 HIS 55 0.900 28.254 -6.963 2.290 -99.200 -91.000 TYR 59 0.840 33.086 -3.913 6.997 -99.200 -91.000 TYR 70 0.840 24.863 8.849 9.736 -99.200 -91.000 TRP 79 1.040 10.946 -2.511 3.306 -99.200 -91.000 TRP6 79 1.020 11.573 -2.958 1.068 -99.200 -91.000 TRP 99 1.040 11.811 -11.438 -5.038 -99.200 -91.000 TRP6 99 1.020 10.977 -10.590 -3.012 -99.200 -91.000 TRP 108 1.040 23.234 -12.228 9.727 -99.200 -91.000 TRP6 108 1.020 23.154 -10.133 10.876 -99.200 -91.000 HIS 112 0.900 22.864 -14.071 12.770 -99.200 -91.000 TYR 114 0.840 20.760 -5.066 14.132 -99.200 -91.000 TRP 121 1.040 23.485 11.821 4.441 -99.200 -91.000 TRP6 121 1.020 25.423 11.993 5.775 -99.200 -91.000 TRP 126 1.040 23.591 16.620 8.209 -99.200 -91.000 TRP6 126 1.020 22.973 14.598 9.275 -99.200 -91.000 TYR 133 0.840 26.795 2.816 -6.299 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3d0pA1 GLU 61 HA 0.42 -0.13 0.15 -0.75 4.29 3.98 3d0pA1 GLU 61 HB2 0.12 0.01 0.12 -0.04 2.09 2.30 3d0pA1 GLU 61 HB3 0.10 -0.04 0.10 -0.04 1.99 2.12 3d0pA1 GLU 61 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 3d0pA1 GLU 61 HG3 0.12 -0.06 0.03 -0.04 2.34 2.39 3d0pA1 GLU 62 H 0.01 -0.04 0.02 -0.55 8.60 8.05 3d0pA1 GLU 62 HA 0.07 0.04 0.27 -0.75 4.29 3.92 3d0pA1 GLU 62 HB2 -0.04 0.03 0.12 -0.04 2.09 2.16 3d0pA1 GLU 62 HB3 -0.23 -0.23 0.19 -0.04 1.99 1.68 3d0pA1 GLU 62 HG2 0.19 0.01 0.04 -0.04 2.34 2.53 3d0pA1 GLU 62 HG3 0.09 0.01 0.00 -0.04 2.34 2.40 3d0pA1 ILE 63 H -0.51 0.08 0.08 -0.55 8.25 7.35 3d0pA1 ILE 63 HA -0.75 0.18 0.02 -0.75 4.18 2.87 3d0pA1 ILE 63 HB -1.38 -0.02 0.05 -0.04 1.89 0.49 3d0pA1 ILE 63 HG12 -3.30 0.02 -0.10 -0.04 1.49 -1.93 3d0pA1 ILE 63 HG13 -2.11 -0.11 -0.02 -0.04 1.21 -1.07 3d0pA1 ILE 63 HG23 -1.87 -0.01 -0.38 -0.04 0.93 -1.37 3d0pA1 ILE 63 HD13 -1.42 0.01 -0.03 -0.04 0.88 -0.59 3d0pA1 ILE 64 H -0.03 0.23 0.06 -0.55 8.25 7.96 3d0pA1 ILE 64 HA -0.05 0.10 0.78 -0.75 4.18 4.27 3d0pA1 ILE 64 HB 0.09 -0.01 0.11 -0.04 1.89 2.03 3d0pA1 ILE 64 HG12 0.00 0.06 0.01 -0.04 1.49 1.52 3d0pA1 ILE 64 HG13 -0.01 0.04 0.01 -0.04 1.21 1.21 3d0pA1 ILE 64 HG23 0.05 -0.00 -0.13 -0.04 0.93 0.81 3d0pA1 ILE 64 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 3d0pA1 TRP 65 H 0.09 0.27 0.01 -0.55 7.97 7.80 3d0pA1 TRP 65 HA 0.05 0.07 0.27 -0.75 4.62 4.25 3d0pA1 TRP 65 HB2 -0.01 0.02 0.07 -0.04 3.23 3.26 3d0pA1 TRP 65 HB3 -0.00 -0.04 0.02 -0.04 3.23 3.16 3d0pA1 TRP 65 HD1 -0.06 0.04 0.05 -0.04 7.22 7.20 3d0pA1 TRP 65 HE1 -0.15 -0.01 0.01 -0.04 10.20 10.01 3d0pA1 TRP 65 HE3 0.01 -0.10 -0.17 -0.04 7.59 7.29 3d0pA1 TRP 65 HZ2 -0.17 -0.00 -0.02 -0.04 7.44 7.22 3d0pA1 TRP 65 HZ3 0.07 0.10 -0.08 -0.04 7.13 7.19 3d0pA1 TRP 65 HH2 0.05 0.06 -0.02 -0.04 7.19 7.24 3d0pA1 GLU 66 H 0.17 0.09 -0.27 -0.55 8.60 8.05 3d0pA1 GLU 66 HA 0.14 0.06 0.72 -0.75 4.29 4.45 3d0pA1 GLU 66 HB2 0.12 -0.04 0.09 -0.04 2.09 2.21 3d0pA1 GLU 66 HB3 0.09 0.04 0.19 -0.04 1.99 2.27 3d0pA1 GLU 66 HG2 0.07 0.01 0.03 -0.04 2.34 2.41 3d0pA1 GLU 66 HG3 0.08 0.03 0.01 -0.04 2.34 2.42 3d0pA1 SER 67 H 0.13 0.24 0.21 -0.55 8.46 8.49 3d0pA1 SER 67 HA 0.09 0.19 0.80 -0.75 4.49 4.81 3d0pA1 SER 67 HB2 0.14 0.04 -0.05 -0.04 3.95 4.04 3d0pA1 SER 67 HB3 0.14 0.06 -0.28 -0.04 3.93 3.80 3d0pA1 LEU 68 H 0.07 0.79 0.35 -0.55 8.37 9.04 3d0pA1 LEU 68 HA 0.00 0.19 0.99 -0.75 4.35 4.77 3d0pA1 LEU 68 HB2 0.08 0.00 -0.04 -0.04 1.64 1.64 3d0pA1 LEU 68 HB3 0.06 0.06 0.16 -0.04 1.64 1.87 3d0pA1 LEU 68 HG -0.03 -0.03 -0.27 -0.04 1.64 1.27 3d0pA1 LEU 68 HD13 -0.19 0.02 -0.15 -0.04 0.93 0.57 3d0pA1 LEU 68 HD23 0.19 -0.00 -0.08 -0.04 0.89 0.96 3d0pA1 SER 69 H -0.08 0.81 0.35 -0.55 8.46 8.99 3d0pA1 SER 69 HA 0.01 0.17 1.04 -0.75 4.49 4.96 3d0pA1 SER 69 HB2 -0.19 0.06 0.05 -0.04 3.95 3.83 3d0pA1 SER 69 HB3 -0.27 -0.02 -0.04 -0.04 3.93 3.57 3d0pA1 VAL 70 H -0.03 0.56 0.34 -0.55 8.24 8.55 3d0pA1 VAL 70 HA -0.13 0.34 1.23 -0.75 4.13 4.82 3d0pA1 VAL 70 HB -0.01 -0.02 -0.07 -0.04 2.12 1.97 3d0pA1 VAL 70 HG13 0.03 0.01 -0.20 -0.04 0.97 0.77 3d0pA1 VAL 70 HG23 -0.02 -0.00 -0.07 -0.04 0.95 0.82 3d0pA1 ASP 71 H -0.01 0.72 0.39 -0.55 8.40 8.96 3d0pA1 ASP 71 HA 0.01 0.06 0.94 -0.75 4.63 4.89 3d0pA1 ASP 71 HB2 -0.01 0.02 -0.08 -0.04 2.71 2.60 3d0pA1 ASP 71 HB3 0.09 -0.09 -0.10 -0.04 2.70 2.56 3d0pA1 VAL 72 H 0.09 0.12 0.22 -0.55 8.24 8.12 3d0pA1 VAL 72 HA 0.11 0.30 1.05 -0.75 4.13 4.84 3d0pA1 VAL 72 HB 0.03 -0.07 -0.07 -0.04 2.12 1.97 3d0pA1 VAL 72 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 3d0pA1 VAL 72 HG23 0.00 0.05 -0.01 -0.04 0.95 0.96 3d0pA1 GLY 73 H -0.32 0.73 0.32 -0.55 8.43 8.62 3d0pA1 GLY 73 HA2 -0.27 0.11 0.91 -0.51 4.01 4.24 3d0pA1 GLY 73 HA3 -1.12 0.06 0.25 -0.51 4.01 2.69 3d0pA1 SER 74 H -0.11 0.26 0.11 -0.55 8.46 8.18 3d0pA1 SER 74 HA -0.08 0.32 0.86 -0.75 4.49 4.82 3d0pA1 SER 74 HB2 -0.06 -0.14 -0.21 -0.04 3.95 3.50 3d0pA1 SER 74 HB3 -0.04 0.05 -0.03 -0.04 3.93 3.87 3d0pA1 GLN 75 H -0.05 0.35 0.10 -0.55 8.47 8.33 3d0pA1 GLN 75 HA -0.02 0.10 0.64 -0.75 4.36 4.32 3d0pA1 GLN 75 HB2 -0.03 0.04 0.12 -0.04 2.15 2.24 3d0pA1 GLN 75 HB3 -0.03 0.04 0.27 -0.04 2.02 2.25 3d0pA1 GLN 75 HG2 -0.01 -0.04 0.17 -0.04 2.40 2.48 3d0pA1 GLN 75 HG3 -0.01 0.07 0.07 -0.04 2.39 2.48 3d0pA1 GLN 75 HE21 -0.01 0.02 0.08 -0.04 6.97 7.02 3d0pA1 GLN 75 HE22 -0.01 0.04 0.06 -0.04 7.69 7.74 3d0pA1 GLY 76 H -0.01 0.03 0.15 -0.55 8.43 8.05 3d0pA1 GLY 76 HA2 -0.01 0.11 0.63 -0.51 4.01 4.23 3d0pA1 GLY 76 HA3 -0.01 0.08 0.31 -0.51 4.01 3.89 3d0pA1 ASN 77 H -0.00 0.25 -0.00 -0.55 8.53 8.23 3d0pA1 ASN 77 HA -0.01 0.03 0.54 -0.75 4.76 4.56 3d0pA1 ASN 77 HB2 -0.01 0.09 -0.15 -0.04 2.88 2.76 3d0pA1 ASN 77 HB3 -0.01 0.06 0.15 -0.04 2.79 2.95 3d0pA1 ASN 77 HD21 -0.01 -0.12 0.03 -0.04 7.03 6.89 3d0pA1 ASN 77 HD22 -0.01 0.11 0.03 -0.04 7.74 7.83 3d0pA1 PRO 78 HA -0.00 0.11 0.47 -0.51 4.44 4.50 3d0pA1 PRO 78 HB2 0.02 0.03 -0.04 -0.04 2.28 2.24 3d0pA1 PRO 78 HB3 0.01 0.02 -0.01 -0.04 2.02 2.00 3d0pA1 PRO 78 HG2 0.03 0.04 0.05 -0.04 2.03 2.10 3d0pA1 PRO 78 HG3 0.02 -0.07 0.00 -0.04 2.03 1.94 3d0pA1 PRO 78 HD2 0.02 0.09 0.29 -0.04 3.68 4.04 3d0pA1 PRO 78 HD3 0.02 0.15 0.30 -0.04 3.65 4.08 3d0pA1 GLY 79 H -0.01 0.57 0.31 -0.55 8.43 8.75 3d0pA1 GLY 79 HA2 -0.00 0.05 0.30 -0.51 4.01 3.85 3d0pA1 GLY 79 HA3 -0.01 0.03 0.59 -0.51 4.01 4.11 3d0pA1 ILE 80 H -0.02 0.02 0.23 -0.55 8.25 7.93 3d0pA1 ILE 80 HA -0.02 0.32 0.40 -0.75 4.18 4.13 3d0pA1 ILE 80 HB -0.03 -0.12 0.16 -0.04 1.89 1.86 3d0pA1 ILE 80 HG12 -0.01 0.03 0.09 -0.04 1.49 1.55 3d0pA1 ILE 80 HG13 -0.01 -0.06 0.20 -0.04 1.21 1.30 3d0pA1 ILE 80 HG23 -0.04 0.00 -0.21 -0.04 0.93 0.64 3d0pA1 ILE 80 HD13 -0.02 -0.01 0.05 -0.04 0.88 0.86 3d0pA1 VAL 81 H -0.03 0.57 0.31 -0.55 8.24 8.53 3d0pA1 VAL 81 HA -0.09 0.38 1.08 -0.75 4.13 4.75 3d0pA1 VAL 81 HB -0.01 0.01 -0.01 -0.04 2.12 2.06 3d0pA1 VAL 81 HG13 -0.03 0.03 -0.44 -0.04 0.97 0.49 3d0pA1 VAL 81 HG23 -0.00 -0.01 -0.06 -0.04 0.95 0.84 3d0pA1 GLU 82 H -0.18 0.53 0.39 -0.55 8.60 8.79 3d0pA1 GLU 82 HA -0.12 0.19 0.61 -0.75 4.29 4.21 3d0pA1 GLU 82 HB2 -0.12 0.22 0.15 -0.04 2.09 2.31 3d0pA1 GLU 82 HB3 -0.12 -0.04 -0.12 -0.04 1.99 1.68 3d0pA1 GLU 82 HG2 -0.35 -0.00 -0.03 -0.04 2.34 1.92 3d0pA1 GLU 82 HG3 -0.70 -0.05 -0.16 -0.04 2.34 1.39 3d0pA1 TYR 83 H -0.24 0.41 0.32 -0.55 8.29 8.23 3d0pA1 TYR 83 HA 0.13 0.17 0.68 -0.75 4.56 4.79 3d0pA1 TYR 83 HB2 0.06 0.09 0.15 -0.04 3.06 3.32 3d0pA1 TYR 83 HB3 0.01 -0.03 -0.09 -0.04 2.98 2.83 3d0pA1 TYR 83 HD2 0.08 0.00 -0.31 -0.04 7.15 6.88 3d0pA1 TYR 83 HE2 -0.04 0.01 -0.18 -0.04 6.85 6.60 3d0pA1 LYS 84 H 0.25 0.54 0.40 -0.55 8.42 9.05 3d0pA1 LYS 84 HA -0.09 0.11 0.64 -0.75 4.32 4.23 3d0pA1 LYS 84 HB2 -0.25 0.15 0.21 -0.04 1.87 1.95 3d0pA1 LYS 84 HB3 -0.04 -0.01 -0.00 -0.04 1.79 1.70 3d0pA1 LYS 84 HG2 -0.09 -0.10 -0.09 -0.04 1.46 1.13 3d0pA1 LYS 84 HG3 -0.24 0.01 -0.22 -0.04 1.46 0.97 3d0pA1 LYS 84 HD2 -0.29 0.03 -0.10 -0.04 1.69 1.28 3d0pA1 LYS 84 HD3 -0.34 -0.03 -0.11 -0.04 1.68 1.16 3d0pA1 LYS 84 HE2 -1.36 -0.14 -0.15 -0.04 2.99 1.29 3d0pA1 LYS 84 HE3 -0.45 0.02 -0.16 -0.04 2.99 2.36 3d0pA1 GLY 85 H -1.07 0.58 0.36 -0.55 8.43 7.75 3d0pA1 GLY 85 HA2 -0.48 0.30 0.99 -0.51 4.01 4.31 3d0pA1 GLY 85 HA3 -1.53 -0.01 0.34 -0.51 4.01 2.30 3d0pA1 VAL 86 H -0.28 0.73 0.35 -0.55 8.24 8.50 3d0pA1 VAL 86 HA -0.24 0.23 0.98 -0.75 4.13 4.34 3d0pA1 VAL 86 HB -0.16 0.06 -0.30 -0.04 2.12 1.68 3d0pA1 VAL 86 HG13 -0.25 -0.02 -0.33 -0.04 0.97 0.33 3d0pA1 VAL 86 HG23 -0.18 0.02 -0.34 -0.04 0.95 0.41 3d0pA1 ASP 87 H -0.10 0.60 0.19 -0.55 8.40 8.55 3d0pA1 ASP 87 HA -0.01 0.25 0.81 -0.75 4.63 4.92 3d0pA1 ASP 87 HB2 -0.01 0.13 0.18 -0.04 2.71 2.97 3d0pA1 ASP 87 HB3 -0.02 -0.28 0.23 -0.04 2.70 2.59 3d0pA1 THR 88 H 0.05 0.53 0.28 -0.55 8.28 8.60 3d0pA1 THR 88 HA -0.05 0.02 0.26 -0.75 4.39 3.86 3d0pA1 THR 88 HB 0.17 0.17 0.15 -0.04 4.32 4.77 3d0pA1 THR 88 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 3d0pA1 LYS 89 H 0.15 0.10 -0.01 -0.55 8.42 8.11 3d0pA1 LYS 89 HA 0.22 0.13 0.40 -0.75 4.32 4.32 3d0pA1 LYS 89 HB2 -0.05 0.02 0.04 -0.04 1.87 1.83 3d0pA1 LYS 89 HB3 0.26 0.04 0.08 -0.04 1.79 2.13 3d0pA1 LYS 89 HG2 0.09 -0.10 0.12 -0.04 1.46 1.53 3d0pA1 LYS 89 HG3 0.02 0.02 -0.03 -0.04 1.46 1.42 3d0pA1 LYS 89 HD2 0.12 -0.00 -0.12 -0.04 1.69 1.64 3d0pA1 LYS 89 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.68 3d0pA1 LYS 89 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 3d0pA1 LYS 89 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 3d0pA1 THR 90 H 0.02 -0.04 -0.09 -0.55 8.28 7.62 3d0pA1 THR 90 HA -0.03 0.23 0.58 -0.75 4.39 4.41 3d0pA1 THR 90 HB -0.03 0.05 0.04 -0.04 4.32 4.34 3d0pA1 THR 90 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 3d0pA1 GLY 91 H -0.03 0.46 -0.08 -0.55 8.43 8.23 3d0pA1 GLY 91 HA2 -0.08 0.07 0.19 -0.51 4.01 3.68 3d0pA1 GLY 91 HA3 -0.06 0.14 0.68 -0.51 4.01 4.26 3d0pA1 GLU 92 H -0.04 -0.04 -0.12 -0.55 8.60 7.86 3d0pA1 GLU 92 HA -0.06 0.09 0.44 -0.75 4.29 4.00 3d0pA1 GLU 92 HB2 -0.03 0.01 0.07 -0.04 2.09 2.10 3d0pA1 GLU 92 HB3 -0.03 -0.11 0.10 -0.04 1.99 1.91 3d0pA1 GLU 92 HG2 -0.04 0.13 -0.32 -0.04 2.34 2.07 3d0pA1 GLU 92 HG3 -0.03 0.01 0.00 -0.04 2.34 2.29 3d0pA1 VAL 93 H -0.08 0.13 0.19 -0.55 8.24 7.92 3d0pA1 VAL 93 HA -0.20 0.12 0.70 -0.75 4.13 3.99 3d0pA1 VAL 93 HB -0.09 -0.03 0.16 -0.04 2.12 2.11 3d0pA1 VAL 93 HG13 -0.15 0.00 -0.16 -0.04 0.97 0.62 3d0pA1 VAL 93 HG23 -0.14 0.02 0.02 -0.04 0.95 0.80 3d0pA1 LEU 94 H -0.33 0.70 0.48 -0.55 8.37 8.67 3d0pA1 LEU 94 HA -0.05 0.13 0.61 -0.75 4.35 4.29 3d0pA1 LEU 94 HB2 -0.39 0.03 -0.09 -0.04 1.64 1.15 3d0pA1 LEU 94 HB3 -0.48 -0.00 -0.11 -0.04 1.64 1.01 3d0pA1 LEU 94 HG 0.11 0.02 -0.06 -0.04 1.64 1.67 3d0pA1 LEU 94 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.67 3d0pA1 LEU 94 HD23 -0.05 -0.03 -0.16 -0.04 0.89 0.62 3d0pA1 PHE 95 H -0.60 0.35 0.31 -0.55 8.34 7.85 3d0pA1 PHE 95 HA -0.09 0.13 0.24 -0.75 4.62 4.14 3d0pA1 PHE 95 HB2 -0.24 0.01 0.07 -0.04 3.15 2.94 3d0pA1 PHE 95 HB3 -0.12 0.18 0.14 -0.04 3.06 3.22 3d0pA1 PHE 95 HD2 -0.68 0.06 -0.33 -0.04 7.28 6.29 3d0pA1 PHE 95 HE2 -0.26 0.01 -0.18 -0.04 7.38 6.92 3d0pA1 PHE 95 HZ -0.18 0.05 -0.10 -0.04 7.32 7.05 3d0pA1 GLU 96 H 0.05 0.31 0.16 -0.55 8.60 8.57 3d0pA1 GLU 96 HA -0.09 0.16 0.83 -0.75 4.29 4.43 3d0pA1 GLU 96 HB2 -0.09 0.03 -0.04 -0.04 2.09 1.95 3d0pA1 GLU 96 HB3 -0.05 -0.03 -0.01 -0.04 1.99 1.87 3d0pA1 GLU 96 HG2 -0.04 -0.05 -0.22 -0.04 2.34 1.98 3d0pA1 GLU 96 HG3 -0.06 0.14 0.10 -0.04 2.34 2.49 3d0pA1 ARG 97 H -0.32 0.76 0.34 -0.55 8.46 8.69 3d0pA1 ARG 97 HA -0.20 0.12 0.93 -0.75 4.34 4.43 3d0pA1 ARG 97 HB2 -1.00 0.01 -0.00 -0.04 1.90 0.86 3d0pA1 ARG 97 HB3 -1.36 -0.10 0.19 -0.04 1.80 0.48 3d0pA1 ARG 97 HG2 -0.43 -0.10 -0.07 -0.04 1.67 1.03 3d0pA1 ARG 97 HG3 -0.26 0.30 -0.32 -0.04 1.67 1.35 3d0pA1 ARG 97 HD2 -0.14 -0.02 0.07 -0.04 3.22 3.10 3d0pA1 ARG 97 HD3 -0.04 -0.06 -0.03 -0.04 3.22 3.05 3d0pA1 GLU 98 H -0.09 0.11 0.12 -0.55 8.60 8.20 3d0pA1 GLU 98 HA -0.06 0.08 0.46 -0.75 4.29 4.01 3d0pA1 GLU 98 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 3d0pA1 GLU 98 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.01 3d0pA1 GLU 98 HG2 -0.03 -0.07 -0.14 -0.04 2.34 2.05 3d0pA1 GLU 98 HG3 -0.03 0.18 -0.21 -0.04 2.34 2.24 3d0pA1 PRO 99 HA -0.07 0.22 0.31 -0.51 4.44 4.39 3d0pA1 PRO 99 HB2 -0.03 -0.02 -0.00 -0.04 2.28 2.18 3d0pA1 PRO 99 HB3 -0.05 -0.01 -0.09 -0.04 2.02 1.84 3d0pA1 PRO 99 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 3d0pA1 PRO 99 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 3d0pA1 PRO 99 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 3d0pA1 PRO 99 HD3 -0.04 0.11 0.22 -0.04 3.65 3.90 3d0pA1 ILE 100 H -0.04 0.80 0.39 -0.55 8.25 8.85 3d0pA1 ILE 100 HA -0.01 0.16 0.78 -0.75 4.18 4.35 3d0pA1 ILE 100 HB -0.00 -0.04 0.15 -0.04 1.89 1.95 3d0pA1 ILE 100 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 3d0pA1 ILE 100 HG13 -0.02 0.22 -0.03 -0.04 1.21 1.33 3d0pA1 ILE 100 HG23 0.01 -0.05 -0.08 -0.04 0.93 0.77 3d0pA1 ILE 100 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 3d0pA1 PRO 101 HA -0.01 0.03 0.31 -0.51 4.44 4.26 3d0pA1 PRO 101 HB2 0.01 0.00 0.11 -0.04 2.28 2.37 3d0pA1 PRO 101 HB3 0.00 0.02 0.06 -0.04 2.02 2.06 3d0pA1 PRO 101 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 3d0pA1 PRO 101 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 3d0pA1 PRO 101 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 3d0pA1 PRO 101 HD3 -0.00 0.32 0.23 -0.04 3.65 4.15 3d0pA1 ILE 102 H 0.01 0.14 -0.13 -0.55 8.25 7.71 3d0pA1 ILE 102 HA -0.00 0.23 0.81 -0.75 4.18 4.46 3d0pA1 ILE 102 HB 0.02 0.07 0.03 -0.04 1.89 1.97 3d0pA1 ILE 102 HG12 0.01 0.11 -0.17 -0.04 1.49 1.40 3d0pA1 ILE 102 HG13 0.01 -0.09 -0.42 -0.04 1.21 0.68 3d0pA1 ILE 102 HG23 0.02 -0.03 -0.19 -0.04 0.93 0.69 3d0pA1 ILE 102 HD13 0.02 -0.01 -0.10 -0.04 0.88 0.75 3d0pA1 GLY 103 H -0.02 0.66 0.32 -0.55 8.43 8.85 3d0pA1 GLY 103 HA2 -0.07 0.06 0.47 -0.51 4.01 3.95 3d0pA1 GLY 103 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 3d0pA1 THR 104 H -0.06 0.11 0.18 -0.55 8.28 7.97 3d0pA1 THR 104 HA -0.01 0.27 0.95 -0.75 4.39 4.85 3d0pA1 THR 104 HB 0.01 0.01 0.14 -0.04 4.32 4.43 3d0pA1 THR 104 HG23 0.00 0.04 -0.09 -0.04 1.22 1.14 3d0pA1 ASN 105 H -0.02 0.25 0.10 -0.55 8.53 8.32 3d0pA1 ASN 105 HA -0.03 0.15 0.39 -0.75 4.76 4.52 3d0pA1 ASN 105 HB2 -0.04 0.03 -0.03 -0.04 2.88 2.80 3d0pA1 ASN 105 HB3 -0.03 0.14 0.06 -0.04 2.79 2.92 3d0pA1 ASN 105 HD21 -0.04 0.05 0.01 -0.04 7.03 7.01 3d0pA1 ASN 105 HD22 -0.04 0.07 -0.00 -0.04 7.74 7.73 3d0pA1 ASN 106 H -0.04 0.12 -0.14 -0.55 8.53 7.93 3d0pA1 ASN 106 HA -0.18 0.07 0.36 -0.75 4.76 4.25 3d0pA1 ASN 106 HB2 -0.05 -0.02 0.02 -0.04 2.88 2.80 3d0pA1 ASN 106 HB3 -0.93 0.07 -0.10 -0.04 2.79 1.79 3d0pA1 ASN 106 HD21 -0.14 0.07 -0.01 -0.04 7.03 6.91 3d0pA1 ASN 106 HD22 -0.07 0.03 -0.02 -0.04 7.74 7.65 3d0pA1 MET 107 H 0.07 0.02 -0.22 -0.55 8.47 7.80 3d0pA1 MET 107 HA 0.24 0.11 0.47 -0.75 4.52 4.59 3d0pA1 MET 107 HB2 -0.05 -0.11 0.15 -0.04 2.15 2.10 3d0pA1 MET 107 HB3 -0.09 0.12 -0.01 -0.04 2.03 2.01 3d0pA1 MET 107 HG2 -0.28 0.10 0.00 -0.04 2.63 2.41 3d0pA1 MET 107 HG3 -0.00 -0.12 0.02 -0.04 2.56 2.41 3d0pA1 MET 107 HE3 -1.73 0.06 -0.10 -0.04 2.10 0.29 3d0pA1 GLY 108 H 0.03 0.47 -0.21 -0.55 8.43 8.17 3d0pA1 GLY 108 HA2 0.11 0.07 0.31 -0.51 4.01 3.99 3d0pA1 GLY 108 HA3 0.07 0.11 0.24 -0.51 4.01 3.92 3d0pA1 GLU 109 H 0.01 0.46 -0.12 -0.55 8.60 8.41 3d0pA1 GLU 109 HA -0.06 0.08 0.39 -0.75 4.29 3.95 3d0pA1 GLU 109 HB2 -0.02 0.01 0.07 -0.04 2.09 2.11 3d0pA1 GLU 109 HB3 -0.05 -0.01 0.09 -0.04 1.99 1.98 3d0pA1 GLU 109 HG2 -0.04 -0.12 0.00 -0.04 2.34 2.14 3d0pA1 GLU 109 HG3 -0.03 0.03 -0.14 -0.04 2.34 2.16 3d0pA1 PHE 110 H 0.19 0.52 -0.14 -0.55 8.34 8.36 3d0pA1 PHE 110 HA 0.04 0.05 0.54 -0.75 4.62 4.49 3d0pA1 PHE 110 HB2 0.37 -0.04 0.11 -0.04 3.15 3.55 3d0pA1 PHE 110 HB3 0.16 0.12 0.17 -0.04 3.06 3.48 3d0pA1 PHE 110 HD2 0.19 0.01 -0.09 -0.04 7.28 7.35 3d0pA1 PHE 110 HE2 0.12 0.12 -0.26 -0.04 7.38 7.33 3d0pA1 PHE 110 HZ 0.10 0.09 -0.27 -0.04 7.32 7.20 3d0pA1 LEU 111 H 0.09 0.53 -0.18 -0.55 8.37 8.26 3d0pA1 LEU 111 HA -0.25 0.05 0.37 -0.75 4.35 3.76 3d0pA1 LEU 111 HB2 -0.11 0.13 0.08 -0.04 1.64 1.70 3d0pA1 LEU 111 HB3 -0.04 -0.02 -0.09 -0.04 1.64 1.45 3d0pA1 LEU 111 HG 0.16 0.18 0.03 -0.04 1.64 1.97 3d0pA1 LEU 111 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 3d0pA1 LEU 111 HD23 0.10 -0.02 -0.22 -0.04 0.89 0.71 3d0pA1 ALA 112 H -0.47 0.46 -0.26 -0.55 8.40 7.58 3d0pA1 ALA 112 HA -1.01 0.01 0.37 -0.75 4.34 2.96 3d0pA1 ALA 112 HB3 -0.27 0.02 0.00 -0.04 1.41 1.12 3d0pA1 ILE 113 H -0.20 0.55 -0.18 -0.55 8.25 7.87 3d0pA1 ILE 113 HA -0.09 0.02 0.33 -0.75 4.18 3.69 3d0pA1 ILE 113 HB -0.15 0.11 0.10 -0.04 1.89 1.91 3d0pA1 ILE 113 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.33 3d0pA1 ILE 113 HG13 -0.06 0.10 0.01 -0.04 1.21 1.22 3d0pA1 ILE 113 HG23 -0.10 0.01 -0.18 -0.04 0.93 0.62 3d0pA1 ILE 113 HD13 0.01 -0.03 -0.20 -0.04 0.88 0.61 3d0pA1 VAL 114 H -0.38 0.50 -0.16 -0.55 8.24 7.65 3d0pA1 VAL 114 HA -0.37 0.06 0.35 -0.75 4.13 3.42 3d0pA1 VAL 114 HB -0.43 0.02 0.10 -0.04 2.12 1.78 3d0pA1 VAL 114 HG13 -0.37 0.00 -0.05 -0.04 0.97 0.51 3d0pA1 VAL 114 HG23 -0.59 0.04 -0.03 -0.04 0.95 0.33 3d0pA1 HIS 115 H -0.28 0.69 -0.18 -0.55 8.41 8.09 3d0pA1 HIS 115 HA -0.47 0.01 0.38 -0.75 4.63 3.80 3d0pA1 HIS 115 HB2 -0.26 0.07 0.05 -0.04 3.26 3.08 3d0pA1 HIS 115 HB3 -0.41 0.07 0.06 -0.04 3.20 2.88 3d0pA1 HIS 115 HD2 -1.10 -0.04 -0.24 -0.04 6.97 5.55 3d0pA1 HIS 115 HE1 -0.06 0.01 -0.07 -0.04 7.75 7.59 3d0pA1 GLY 116 H -0.13 0.62 -0.20 -0.55 8.43 8.17 3d0pA1 GLY 116 HA2 0.08 -0.04 0.37 -0.51 4.01 3.91 3d0pA1 GLY 116 HA3 0.05 0.07 0.23 -0.51 4.01 3.84 3d0pA1 LEU 117 H -0.24 0.65 -0.11 -0.55 8.37 8.12 3d0pA1 LEU 117 HA -0.12 0.00 0.44 -0.75 4.35 3.92 3d0pA1 LEU 117 HB2 -0.42 0.12 0.19 -0.04 1.64 1.49 3d0pA1 LEU 117 HB3 -0.40 0.01 -0.11 -0.04 1.64 1.10 3d0pA1 LEU 117 HG -0.78 -0.01 -0.05 -0.04 1.64 0.76 3d0pA1 LEU 117 HD13 -0.30 -0.01 -0.07 -0.04 0.93 0.51 3d0pA1 LEU 117 HD23 -0.41 0.00 -0.13 -0.04 0.89 0.31 3d0pA1 ARG 118 H -0.54 0.55 -0.21 -0.55 8.46 7.71 3d0pA1 ARG 118 HA -0.39 0.05 0.47 -0.75 4.34 3.72 3d0pA1 ARG 118 HB2 -0.61 0.10 0.13 -0.04 1.90 1.48 3d0pA1 ARG 118 HB3 -0.55 -0.05 0.01 -0.04 1.80 1.17 3d0pA1 ARG 118 HG2 -2.69 -0.01 -0.03 -0.04 1.67 -1.10 3d0pA1 ARG 118 HG3 -1.56 0.25 0.05 -0.04 1.67 0.37 3d0pA1 ARG 118 HD2 -1.47 -0.02 -0.07 -0.04 3.22 1.62 3d0pA1 ARG 118 HD3 -0.82 -0.04 -0.09 -0.04 3.22 2.23 3d0pA1 TYR 119 H -0.09 0.59 -0.09 -0.55 8.29 8.15 3d0pA1 TYR 119 HA -0.09 0.02 0.43 -0.75 4.56 4.17 3d0pA1 TYR 119 HB2 -0.15 -0.01 0.05 -0.04 3.06 2.92 3d0pA1 TYR 119 HB3 -0.05 0.08 0.14 -0.04 2.98 3.12 3d0pA1 TYR 119 HD2 0.10 0.03 -0.16 -0.04 7.15 7.08 3d0pA1 TYR 119 HE2 0.11 0.02 -0.06 -0.04 6.85 6.88 3d0pA1 LEU 120 H 0.11 0.50 -0.23 -0.55 8.37 8.20 3d0pA1 LEU 120 HA 0.03 0.03 0.43 -0.75 4.35 4.08 3d0pA1 LEU 120 HB2 0.08 0.09 0.10 -0.04 1.64 1.87 3d0pA1 LEU 120 HB3 0.09 0.01 -0.03 -0.04 1.64 1.67 3d0pA1 LEU 120 HG 0.28 0.11 0.00 -0.04 1.64 1.99 3d0pA1 LEU 120 HD13 0.09 0.02 -0.19 -0.04 0.93 0.81 3d0pA1 LEU 120 HD23 0.23 -0.04 -0.10 -0.04 0.89 0.94 3d0pA1 LYS 121 H 0.03 0.52 -0.13 -0.55 8.42 8.28 3d0pA1 LYS 121 HA 0.09 0.01 0.43 -0.75 4.32 4.10 3d0pA1 LYS 121 HB2 0.23 0.01 0.19 -0.04 1.87 2.25 3d0pA1 LYS 121 HB3 0.15 0.08 0.21 -0.04 1.79 2.19 3d0pA1 LYS 121 HG2 0.17 -0.01 -0.22 -0.04 1.46 1.36 3d0pA1 LYS 121 HG3 0.16 -0.07 0.09 -0.04 1.46 1.60 3d0pA1 LYS 121 HD2 0.30 0.14 0.14 -0.04 1.69 2.22 3d0pA1 LYS 121 HD3 0.61 -0.01 0.02 -0.04 1.68 2.26 3d0pA1 LYS 121 HE2 0.34 -0.02 0.02 -0.04 2.99 3.29 3d0pA1 LYS 121 HE3 0.19 -0.05 -0.01 -0.04 2.99 3.08 3d0pA1 GLU 122 H -0.03 0.47 -0.22 -0.55 8.60 8.28 3d0pA1 GLU 122 HA 0.02 0.11 0.59 -0.75 4.29 4.25 3d0pA1 GLU 122 HB2 -0.01 -0.06 0.14 -0.04 2.09 2.11 3d0pA1 GLU 122 HB3 -0.01 0.03 0.11 -0.04 1.99 2.09 3d0pA1 GLU 122 HG2 -0.14 0.16 0.08 -0.04 2.34 2.40 3d0pA1 GLU 122 HG3 -0.10 -0.04 -0.12 -0.04 2.34 2.03 3d0pA1 ARG 123 H -0.09 0.23 -0.52 -0.55 8.46 7.53 3d0pA1 ARG 123 HA -0.06 0.12 0.74 -0.75 4.34 4.37 3d0pA1 ARG 123 HB2 -0.20 0.12 0.14 -0.04 1.90 1.92 3d0pA1 ARG 123 HB3 -0.10 -0.09 0.15 -0.04 1.80 1.73 3d0pA1 ARG 123 HG2 -0.14 -0.06 0.03 -0.04 1.67 1.46 3d0pA1 ARG 123 HG3 -0.23 -0.01 -0.12 -0.04 1.67 1.27 3d0pA1 ARG 123 HD2 -1.01 0.18 0.00 -0.04 3.22 2.36 3d0pA1 ARG 123 HD3 -0.32 -0.09 -0.00 -0.04 3.22 2.77 3d0pA1 ASN 124 H 0.00 0.32 -0.43 -0.55 8.53 7.88 3d0pA1 ASN 124 HA 0.03 0.06 0.31 -0.75 4.76 4.41 3d0pA1 ASN 124 HB2 0.01 0.07 -0.35 -0.04 2.88 2.57 3d0pA1 ASN 124 HB3 0.02 -0.07 0.18 -0.04 2.79 2.87 3d0pA1 ASN 124 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 3d0pA1 ASN 124 HD22 0.00 -0.01 -0.16 -0.04 7.74 7.53 3d0pA1 SER 125 H 0.02 0.52 -0.15 -0.55 8.46 8.30 3d0pA1 SER 125 HA 0.03 0.09 0.61 -0.75 4.49 4.47 3d0pA1 SER 125 HB2 0.03 0.07 0.02 -0.04 3.95 4.04 3d0pA1 SER 125 HB3 0.06 0.02 0.09 -0.04 3.93 4.06 3d0pA1 ARG 126 H 0.04 0.13 0.18 -0.55 8.46 8.26 3d0pA1 ARG 126 HA 0.05 0.17 0.72 -0.75 4.34 4.53 3d0pA1 ARG 126 HB2 0.04 -0.03 0.12 -0.04 1.90 1.98 3d0pA1 ARG 126 HB3 0.04 -0.01 0.03 -0.04 1.80 1.82 3d0pA1 ARG 126 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 3d0pA1 ARG 126 HG3 0.04 0.03 0.05 -0.04 1.67 1.75 3d0pA1 ARG 126 HD2 0.04 0.06 -0.17 -0.04 3.22 3.11 3d0pA1 ARG 126 HD3 0.03 0.01 -0.01 -0.04 3.22 3.22 3d0pA1 LYS 127 H 0.06 -0.07 -0.21 -0.55 8.42 7.64 3d0pA1 LYS 127 HA 0.05 0.12 0.38 -0.75 4.32 4.11 3d0pA1 LYS 127 HB2 0.08 -0.07 0.02 -0.04 1.87 1.86 3d0pA1 LYS 127 HB3 0.07 0.06 0.03 -0.04 1.79 1.92 3d0pA1 LYS 127 HG2 0.07 0.28 -0.09 -0.04 1.46 1.68 3d0pA1 LYS 127 HG3 0.06 -0.11 0.02 -0.04 1.46 1.38 3d0pA1 LYS 127 HD2 0.10 -0.00 -0.08 -0.04 1.69 1.67 3d0pA1 LYS 127 HD3 0.09 -0.03 -0.24 -0.04 1.68 1.46 3d0pA1 LYS 127 HE2 0.07 -0.01 -0.06 -0.04 2.99 2.94 3d0pA1 LYS 127 HE3 0.07 0.01 -0.03 -0.04 2.99 3.00 3d0pA1 PRO 128 HA -0.01 0.27 0.89 -0.51 4.44 5.07 3d0pA1 PRO 128 HB2 -0.25 -0.01 -0.01 -0.04 2.28 1.97 3d0pA1 PRO 128 HB3 -0.08 0.03 0.15 -0.04 2.02 2.08 3d0pA1 PRO 128 HG2 -0.08 -0.03 0.00 -0.04 2.03 1.87 3d0pA1 PRO 128 HG3 -0.05 0.01 0.07 -0.04 2.03 2.03 3d0pA1 PRO 128 HD2 0.04 0.18 0.37 -0.04 3.68 4.22 3d0pA1 PRO 128 HD3 0.02 0.14 0.24 -0.04 3.65 4.01 3d0pA1 ILE 129 H -0.06 0.73 0.34 -0.55 8.25 8.70 3d0pA1 ILE 129 HA 0.01 0.27 0.99 -0.75 4.18 4.70 3d0pA1 ILE 129 HB -0.02 0.00 0.10 -0.04 1.89 1.93 3d0pA1 ILE 129 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.39 3d0pA1 ILE 129 HG13 0.02 0.04 -0.33 -0.04 1.21 0.91 3d0pA1 ILE 129 HG23 0.01 -0.04 -0.20 -0.04 0.93 0.66 3d0pA1 ILE 129 HD13 -0.03 0.02 -0.26 -0.04 0.88 0.57 3d0pA1 TYR 130 H 0.16 0.64 0.37 -0.55 8.29 8.91 3d0pA1 TYR 130 HA 0.14 0.40 1.03 -0.75 4.56 5.39 3d0pA1 TYR 130 HB2 0.06 -0.01 0.12 -0.04 3.06 3.18 3d0pA1 TYR 130 HB3 0.29 -0.11 -0.06 -0.04 2.98 3.06 3d0pA1 TYR 130 HD2 0.26 -0.01 -0.38 -0.04 7.15 6.98 3d0pA1 TYR 130 HE2 0.13 0.22 -0.13 -0.04 6.85 7.03 3d0pA1 SER 131 H 0.23 0.67 0.34 -0.55 8.46 9.16 3d0pA1 SER 131 HA 0.07 0.20 0.67 -0.75 4.49 4.68 3d0pA1 SER 131 HB2 0.03 0.12 0.04 -0.04 3.95 4.11 3d0pA1 SER 131 HB3 0.06 0.09 0.03 -0.04 3.93 4.07 3d0pA1 ASN 132 H 0.06 0.23 0.17 -0.55 8.53 8.44 3d0pA1 ASN 132 HA 0.17 0.25 0.94 -0.75 4.76 5.37 3d0pA1 ASN 132 HB2 0.12 0.03 0.24 -0.04 2.88 3.23 3d0pA1 ASN 132 HB3 0.17 0.01 0.14 -0.04 2.79 3.07 3d0pA1 ASN 132 HD21 0.01 0.01 0.07 -0.04 7.03 7.08 3d0pA1 ASN 132 HD22 0.03 -0.04 0.09 -0.04 7.74 7.78 3d0pA1 SER 133 H 0.03 0.13 -0.37 -0.55 8.46 7.70 3d0pA1 SER 133 HA -0.04 0.20 0.74 -0.75 4.49 4.63 3d0pA1 SER 133 HB2 -0.05 0.09 0.00 -0.04 3.95 3.94 3d0pA1 SER 133 HB3 -0.05 0.06 0.12 -0.04 3.93 4.02 3d0pA1 GLN 134 H -0.05 0.30 0.16 -0.55 8.47 8.34 3d0pA1 GLN 134 HA -0.02 0.14 0.45 -0.75 4.36 4.18 3d0pA1 GLN 134 HB2 -0.03 0.08 0.14 -0.04 2.15 2.30 3d0pA1 GLN 134 HB3 -0.06 -0.07 0.13 -0.04 2.02 1.98 3d0pA1 GLN 134 HG2 -0.03 0.03 -0.01 -0.04 2.40 2.36 3d0pA1 GLN 134 HG3 -0.03 -0.01 -0.15 -0.04 2.39 2.16 3d0pA1 GLN 134 HE21 0.00 0.05 0.01 -0.04 6.97 6.99 3d0pA1 GLN 134 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3d0pA1 THR 135 H -0.17 0.05 -0.16 -0.55 8.28 7.45 3d0pA1 THR 135 HA -0.31 0.16 0.35 -0.75 4.39 3.84 3d0pA1 THR 135 HB -0.45 -0.10 0.06 -0.04 4.32 3.79 3d0pA1 THR 135 HG23 -1.28 0.02 -0.15 -0.04 1.22 -0.23 3d0pA1 ALA 136 H -0.28 0.02 -0.15 -0.55 8.40 7.44 3d0pA1 ALA 136 HA -0.19 0.06 0.38 -0.75 4.34 3.84 3d0pA1 ALA 136 HB3 -0.05 0.02 -0.10 -0.04 1.41 1.24 3d0pA1 ILE 137 H -0.04 0.43 -0.30 -0.55 8.25 7.79 3d0pA1 ILE 137 HA 0.07 0.06 0.38 -0.75 4.18 3.93 3d0pA1 ILE 137 HB 0.02 0.07 0.09 -0.04 1.89 2.03 3d0pA1 ILE 137 HG12 0.04 0.02 -0.12 -0.04 1.49 1.39 3d0pA1 ILE 137 HG13 0.02 -0.08 -0.02 -0.04 1.21 1.09 3d0pA1 ILE 137 HG23 0.06 0.01 -0.13 -0.04 0.93 0.83 3d0pA1 ILE 137 HD13 0.06 0.01 -0.22 -0.04 0.88 0.68 3d0pA1 LYS 138 H 0.00 0.49 -0.10 -0.55 8.42 8.25 3d0pA1 LYS 138 HA 0.12 0.05 0.41 -0.75 4.32 4.15 3d0pA1 LYS 138 HB2 0.04 0.04 0.14 -0.04 1.87 2.05 3d0pA1 LYS 138 HB3 0.06 0.02 0.16 -0.04 1.79 1.98 3d0pA1 LYS 138 HG2 0.21 0.01 -0.14 -0.04 1.46 1.50 3d0pA1 LYS 138 HG3 0.11 0.01 0.04 -0.04 1.46 1.58 3d0pA1 LYS 138 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.68 3d0pA1 LYS 138 HD3 0.14 -0.04 -0.03 -0.04 1.68 1.71 3d0pA1 LYS 138 HE2 0.09 -0.02 -0.02 -0.04 2.99 2.99 3d0pA1 LYS 138 HE3 0.13 0.02 -0.03 -0.04 2.99 3.06 3d0pA1 TRP 139 H 0.21 0.47 -0.12 -0.55 7.97 7.98 3d0pA1 TRP 139 HA 0.06 0.16 0.49 -0.75 4.62 4.58 3d0pA1 TRP 139 HB2 0.18 0.04 0.12 -0.04 3.23 3.53 3d0pA1 TRP 139 HB3 -0.13 -0.07 -0.15 -0.04 3.23 2.85 3d0pA1 TRP 139 HD1 0.01 0.04 -0.04 -0.04 7.22 7.19 3d0pA1 TRP 139 HE1 -0.01 0.08 -0.01 -0.04 10.20 10.21 3d0pA1 TRP 139 HE3 -0.33 0.09 -0.09 -0.04 7.59 7.22 3d0pA1 TRP 139 HZ2 -0.03 0.18 -0.27 -0.04 7.44 7.28 3d0pA1 TRP 139 HZ3 -0.18 -0.07 -0.45 -0.04 7.13 6.39 3d0pA1 TRP 139 HH2 -0.09 -0.11 -0.23 -0.04 7.19 6.72 3d0pA1 VAL 140 H 0.39 0.49 -0.20 -0.55 8.24 8.37 3d0pA1 VAL 140 HA 0.40 -0.00 0.40 -0.75 4.13 4.17 3d0pA1 VAL 140 HB 0.15 0.08 0.15 -0.04 2.12 2.46 3d0pA1 VAL 140 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 3d0pA1 VAL 140 HG23 -0.01 -0.02 0.00 -0.04 0.95 0.89 3d0pA1 LYS 141 H 0.20 0.54 -0.02 -0.55 8.42 8.58 3d0pA1 LYS 141 HA 0.18 0.06 0.46 -0.75 4.32 4.27 3d0pA1 LYS 141 HB2 0.13 0.03 0.15 -0.04 1.87 2.14 3d0pA1 LYS 141 HB3 0.11 -0.03 0.07 -0.04 1.79 1.89 3d0pA1 LYS 141 HG2 0.15 -0.03 0.10 -0.04 1.46 1.64 3d0pA1 LYS 141 HG3 0.11 -0.06 -0.02 -0.04 1.46 1.44 3d0pA1 LYS 141 HD2 0.09 -0.01 0.04 -0.04 1.69 1.77 3d0pA1 LYS 141 HD3 0.13 0.02 0.03 -0.04 1.68 1.82 3d0pA1 LYS 141 HE2 0.07 -0.06 -0.00 -0.04 2.99 2.96 3d0pA1 LYS 141 HE3 0.06 -0.02 0.03 -0.04 2.99 3.03 3d0pA1 ASP 142 H 0.20 0.53 -0.17 -0.55 8.40 8.41 3d0pA1 ASP 142 HA 0.10 0.06 0.55 -0.75 4.63 4.59 3d0pA1 ASP 142 HB2 0.15 0.05 0.13 -0.04 2.71 3.00 3d0pA1 ASP 142 HB3 0.08 -0.07 0.08 -0.04 2.70 2.74 3d0pA1 LYS 143 H 0.23 0.36 -0.46 -0.55 8.42 8.00 3d0pA1 LYS 143 HA 0.27 -0.01 0.29 -0.75 4.32 4.11 3d0pA1 LYS 143 HB2 0.10 0.15 0.06 -0.04 1.87 2.14 3d0pA1 LYS 143 HB3 0.14 -0.08 0.17 -0.04 1.79 1.98 3d0pA1 LYS 143 HG2 0.18 -0.02 -0.05 -0.04 1.46 1.53 3d0pA1 LYS 143 HG3 0.14 0.11 -0.26 -0.04 1.46 1.40 3d0pA1 LYS 143 HD2 0.06 -0.07 -0.06 -0.04 1.69 1.59 3d0pA1 LYS 143 HD3 0.08 0.02 -0.24 -0.04 1.68 1.50 3d0pA1 LYS 143 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 3d0pA1 LYS 143 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 3d0pA1 LYS 144 H 0.14 0.51 -0.18 -0.55 8.42 8.34 3d0pA1 LYS 144 HA -0.07 0.05 0.74 -0.75 4.32 4.28 3d0pA1 LYS 144 HB2 -0.01 0.21 -0.35 -0.04 1.87 1.68 3d0pA1 LYS 144 HB3 -0.04 -0.03 -0.13 -0.04 1.79 1.54 3d0pA1 LYS 144 HG2 -0.09 -0.02 -0.13 -0.04 1.46 1.17 3d0pA1 LYS 144 HG3 -0.25 -0.12 -0.46 -0.04 1.46 0.58 3d0pA1 LYS 144 HD2 -0.09 -0.02 0.02 -0.04 1.69 1.55 3d0pA1 LYS 144 HD3 -0.05 0.06 -0.03 -0.04 1.68 1.62 3d0pA1 LYS 144 HE2 -0.08 -0.02 -0.09 -0.04 2.99 2.76 3d0pA1 LYS 144 HE3 -0.14 -0.01 -0.17 -0.04 2.99 2.63 3d0pA1 ALA 145 H -0.45 0.23 0.02 -0.55 8.40 7.65 3d0pA1 ALA 145 HA -1.68 0.07 0.64 -0.75 4.34 2.61 3d0pA1 ALA 145 HB3 -1.26 0.00 0.05 -0.04 1.41 0.16 3d0pA1 LYS 146 H -2.64 0.23 0.02 -0.55 8.42 5.48 3d0pA1 LYS 146 HA -0.41 0.21 0.50 -0.75 4.32 3.86 3d0pA1 LYS 146 HB2 -0.18 -0.04 0.11 -0.04 1.87 1.72 3d0pA1 LYS 146 HB3 -0.09 0.01 0.10 -0.04 1.79 1.77 3d0pA1 LYS 146 HG2 -0.16 0.04 -0.10 -0.04 1.46 1.19 3d0pA1 LYS 146 HG3 -0.40 0.01 -0.29 -0.04 1.46 0.73 3d0pA1 LYS 146 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.60 3d0pA1 LYS 146 HD3 -0.04 0.05 -0.06 -0.04 1.68 1.59 3d0pA1 LYS 146 HE2 0.04 -0.11 0.01 -0.04 2.99 2.88 3d0pA1 LYS 146 HE3 0.17 -0.03 -0.03 -0.04 2.99 3.05 3d0pA1 SER 147 H -0.47 0.46 -0.25 -0.55 8.46 7.65 3d0pA1 SER 147 HA 0.18 0.00 0.51 -0.75 4.49 4.42 3d0pA1 SER 147 HB2 -0.21 -0.06 -0.03 -0.04 3.95 3.61 3d0pA1 SER 147 HB3 -0.22 0.17 0.04 -0.04 3.93 3.87 3d0pA1 THR 148 H 0.16 0.07 0.14 -0.55 8.28 8.09 3d0pA1 THR 148 HA 0.12 0.22 0.62 -0.75 4.39 4.60 3d0pA1 THR 148 HB 0.08 0.03 0.10 -0.04 4.32 4.49 3d0pA1 THR 148 HG23 0.10 0.02 0.02 -0.04 1.22 1.32 3d0pA1 LEU 149 H 0.21 -0.06 -0.32 -0.55 8.37 7.65 3d0pA1 LEU 149 HA 0.14 0.01 0.17 -0.75 4.35 3.92 3d0pA1 LEU 149 HB2 0.03 -0.14 0.01 -0.04 1.64 1.50 3d0pA1 LEU 149 HB3 0.06 0.02 -0.00 -0.04 1.64 1.68 3d0pA1 LEU 149 HG 0.22 0.27 -0.15 -0.04 1.64 1.93 3d0pA1 LEU 149 HD13 0.05 -0.02 -0.07 -0.04 0.93 0.86 3d0pA1 LEU 149 HD23 -0.12 -0.04 -0.11 -0.04 0.89 0.59 3d0pA1 VAL 150 H 0.15 0.04 0.15 -0.55 8.24 8.03 3d0pA1 VAL 150 HA 0.08 0.10 0.42 -0.75 4.13 3.98 3d0pA1 VAL 150 HB 0.07 0.06 0.10 -0.04 2.12 2.30 3d0pA1 VAL 150 HG13 0.09 -0.04 -0.06 -0.04 0.97 0.93 3d0pA1 VAL 150 HG23 0.03 0.00 -0.21 -0.04 0.95 0.74 3d0pA1 ARG 151 H -0.08 0.19 0.11 -0.55 8.46 8.13 3d0pA1 ARG 151 HA 0.02 0.10 0.77 -0.75 4.34 4.47 3d0pA1 ARG 151 HB2 -0.27 -0.00 0.17 -0.04 1.90 1.76 3d0pA1 ARG 151 HB3 -0.29 0.01 -0.00 -0.04 1.80 1.47 3d0pA1 ARG 151 HG2 -2.03 0.00 -0.05 -0.04 1.67 -0.45 3d0pA1 ARG 151 HG3 -0.86 0.05 -0.02 -0.04 1.67 0.80 3d0pA1 ARG 151 HD2 -0.50 -0.00 0.00 -0.04 3.22 2.68 3d0pA1 ARG 151 HD3 -0.55 -0.01 -0.02 -0.04 3.22 2.60 3d0pA1 ASN 152 H 0.10 0.20 0.06 -0.55 8.53 8.35 3d0pA1 ASN 152 HA 0.01 0.22 0.49 -0.75 4.76 4.72 3d0pA1 ASN 152 HB2 0.02 -0.03 0.15 -0.04 2.88 2.98 3d0pA1 ASN 152 HB3 0.02 0.16 -0.18 -0.04 2.79 2.76 3d0pA1 ASN 152 HD21 0.05 0.03 -0.09 -0.04 7.03 6.98 3d0pA1 ASN 152 HD22 0.04 0.09 -0.10 -0.04 7.74 7.73 3d0pA1 GLU 153 H 0.03 0.22 0.14 -0.55 8.60 8.44 3d0pA1 GLU 153 HA 0.04 0.12 0.37 -0.75 4.29 4.06 3d0pA1 GLU 153 HB2 0.02 0.03 0.16 -0.04 2.09 2.26 3d0pA1 GLU 153 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 3d0pA1 GLU 153 HG2 0.02 0.04 0.01 -0.04 2.34 2.37 3d0pA1 GLU 153 HG3 0.02 -0.00 0.07 -0.04 2.34 2.39 3d0pA1 GLU 154 H 0.04 0.08 -0.15 -0.55 8.60 8.03 3d0pA1 GLU 154 HA 0.04 0.15 0.49 -0.75 4.29 4.22 3d0pA1 GLU 154 HB2 0.03 0.05 0.04 -0.04 2.09 2.17 3d0pA1 GLU 154 HB3 0.03 0.02 0.06 -0.04 1.99 2.06 3d0pA1 GLU 154 HG2 0.05 -0.12 -0.05 -0.04 2.34 2.18 3d0pA1 GLU 154 HG3 0.06 0.05 -0.25 -0.04 2.34 2.15 3d0pA1 THR 155 H 0.10 0.14 -0.34 -0.55 8.28 7.63 3d0pA1 THR 155 HA 0.09 0.24 0.82 -0.75 4.39 4.78 3d0pA1 THR 155 HB 0.25 -0.05 0.13 -0.04 4.32 4.61 3d0pA1 THR 155 HG23 0.12 -0.00 -0.12 -0.04 1.22 1.17 3d0pA1 ALA 156 H 0.10 0.32 -0.30 -0.55 8.40 7.97 3d0pA1 ALA 156 HA 0.19 0.04 0.36 -0.75 4.34 4.17 3d0pA1 ALA 156 HB3 0.07 0.04 0.07 -0.04 1.41 1.55 3d0pA1 LEU 157 H 0.08 0.19 -0.20 -0.55 8.37 7.89 3d0pA1 LEU 157 HA 0.07 0.11 0.46 -0.75 4.35 4.24 3d0pA1 LEU 157 HB2 0.04 0.05 0.11 -0.04 1.64 1.80 3d0pA1 LEU 157 HB3 0.04 -0.01 0.13 -0.04 1.64 1.77 3d0pA1 LEU 157 HG 0.04 -0.02 -0.24 -0.04 1.64 1.38 3d0pA1 LEU 157 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 3d0pA1 LEU 157 HD23 0.02 0.01 0.02 -0.04 0.89 0.91 3d0pA1 ILE 158 H 0.04 0.21 -0.04 -0.55 8.25 7.91 3d0pA1 ILE 158 HA 0.01 0.05 0.33 -0.75 4.18 3.82 3d0pA1 ILE 158 HB -0.04 0.13 0.18 -0.04 1.89 2.13 3d0pA1 ILE 158 HG12 -0.22 -0.13 0.01 -0.04 1.49 1.12 3d0pA1 ILE 158 HG13 -0.10 -0.02 0.05 -0.04 1.21 1.10 3d0pA1 ILE 158 HG23 -0.21 -0.01 0.07 -0.04 0.93 0.74 3d0pA1 ILE 158 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.79 3d0pA1 TRP 159 H 0.20 0.48 -0.27 -0.55 7.97 7.83 3d0pA1 TRP 159 HA 0.02 -0.01 0.46 -0.75 4.62 4.34 3d0pA1 TRP 159 HB2 0.01 0.13 0.11 -0.04 3.23 3.43 3d0pA1 TRP 159 HB3 0.00 0.00 -0.02 -0.04 3.23 3.18 3d0pA1 TRP 159 HD1 0.01 -0.00 -0.05 -0.04 7.22 7.13 3d0pA1 TRP 159 HE1 -0.00 0.20 -0.46 -0.04 10.20 9.90 3d0pA1 TRP 159 HE3 -0.03 -0.06 0.08 -0.04 7.59 7.54 3d0pA1 TRP 159 HZ2 -0.05 0.16 -0.12 -0.04 7.44 7.38 3d0pA1 TRP 159 HZ3 -0.16 0.04 0.03 -0.04 7.13 7.01 3d0pA1 TRP 159 HH2 -0.18 0.08 0.05 -0.04 7.19 7.11 3d0pA1 LYS 160 H 0.19 0.53 -0.16 -0.55 8.42 8.43 3d0pA1 LYS 160 HA 0.15 0.02 0.49 -0.75 4.32 4.22 3d0pA1 LYS 160 HB2 0.10 0.05 0.16 -0.04 1.87 2.14 3d0pA1 LYS 160 HB3 0.09 0.09 0.23 -0.04 1.79 2.15 3d0pA1 LYS 160 HG2 0.07 -0.01 -0.18 -0.04 1.46 1.30 3d0pA1 LYS 160 HG3 0.08 -0.03 0.05 -0.04 1.46 1.52 3d0pA1 LYS 160 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 3d0pA1 LYS 160 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 3d0pA1 LYS 160 HE2 0.05 0.00 -0.01 -0.04 2.99 2.98 3d0pA1 LYS 160 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.97 3d0pA1 LEU 161 H 0.10 0.54 -0.05 -0.55 8.37 8.41 3d0pA1 LEU 161 HA 0.08 0.05 0.45 -0.75 4.35 4.17 3d0pA1 LEU 161 HB2 0.07 0.05 0.12 -0.04 1.64 1.84 3d0pA1 LEU 161 HB3 0.08 -0.03 -0.02 -0.04 1.64 1.64 3d0pA1 LEU 161 HG 0.07 0.13 0.08 -0.04 1.64 1.87 3d0pA1 LEU 161 HD13 0.07 -0.02 -0.05 -0.04 0.93 0.88 3d0pA1 LEU 161 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 3d0pA1 VAL 162 H 0.10 0.62 -0.10 -0.55 8.24 8.31 3d0pA1 VAL 162 HA 0.29 -0.00 0.51 -0.75 4.13 4.18 3d0pA1 VAL 162 HB 0.03 0.08 0.19 -0.04 2.12 2.39 3d0pA1 VAL 162 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.72 3d0pA1 VAL 162 HG23 -0.06 0.01 0.05 -0.04 0.95 0.91 3d0pA1 ASP 163 H 0.24 0.74 -0.03 -0.55 8.40 8.80 3d0pA1 ASP 163 HA 0.17 0.01 0.48 -0.75 4.63 4.54 3d0pA1 ASP 163 HB2 0.15 0.10 0.19 -0.04 2.71 3.11 3d0pA1 ASP 163 HB3 0.11 -0.03 0.03 -0.04 2.70 2.77 3d0pA1 GLU 164 H 0.14 0.56 -0.18 -0.55 8.60 8.57 3d0pA1 GLU 164 HA 0.12 0.03 0.63 -0.75 4.29 4.33 3d0pA1 GLU 164 HB2 0.09 0.08 0.17 -0.04 2.09 2.38 3d0pA1 GLU 164 HB3 0.09 -0.04 0.03 -0.04 1.99 2.03 3d0pA1 GLU 164 HG2 0.08 -0.03 0.03 -0.04 2.34 2.38 3d0pA1 GLU 164 HG3 0.09 0.04 0.07 -0.04 2.34 2.50 3d0pA1 ALA 165 H 0.15 0.55 -0.11 -0.55 8.40 8.45 3d0pA1 ALA 165 HA 0.08 0.03 0.48 -0.75 4.34 4.17 3d0pA1 ALA 165 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 3d0pA1 GLU 166 H 0.28 0.55 -0.16 -0.55 8.60 8.72 3d0pA1 GLU 166 HA 0.33 0.02 0.39 -0.75 4.29 4.28 3d0pA1 GLU 166 HB2 0.17 0.12 0.20 -0.04 2.09 2.54 3d0pA1 GLU 166 HB3 0.15 0.08 0.03 -0.04 1.99 2.20 3d0pA1 GLU 166 HG2 0.23 -0.02 -0.15 -0.04 2.34 2.36 3d0pA1 GLU 166 HG3 0.30 0.10 0.02 -0.04 2.34 2.72 3d0pA1 GLU 167 H 0.17 0.48 -0.12 -0.55 8.60 8.59 3d0pA1 GLU 167 HA 0.10 0.03 0.45 -0.75 4.29 4.11 3d0pA1 GLU 167 HB2 0.10 0.00 0.13 -0.04 2.09 2.28 3d0pA1 GLU 167 HB3 0.14 0.08 0.16 -0.04 1.99 2.33 3d0pA1 GLU 167 HG2 0.08 -0.05 -0.01 -0.04 2.34 2.31 3d0pA1 GLU 167 HG3 0.10 0.02 -0.18 -0.04 2.34 2.25 3d0pA1 TRP 168 H 0.31 0.51 -0.22 -0.55 7.97 8.03 3d0pA1 TRP 168 HA 0.16 0.00 0.42 -0.75 4.62 4.45 3d0pA1 TRP 168 HB2 -0.05 0.00 0.10 -0.04 3.23 3.25 3d0pA1 TRP 168 HB3 -0.06 0.09 0.12 -0.04 3.23 3.34 3d0pA1 TRP 168 HD1 -0.25 -0.03 -0.01 -0.04 7.22 6.88 3d0pA1 TRP 168 HE1 -0.67 -0.01 -0.03 -0.04 10.20 9.45 3d0pA1 TRP 168 HE3 -0.06 0.07 -0.30 -0.04 7.59 7.25 3d0pA1 TRP 168 HZ2 -0.17 0.00 -0.05 -0.04 7.44 7.18 3d0pA1 TRP 168 HZ3 -0.14 -0.01 -0.15 -0.04 7.13 6.79 3d0pA1 TRP 168 HH2 -0.02 0.02 -0.19 -0.04 7.19 6.96 3d0pA1 LEU 169 H 0.36 0.50 -0.10 -0.55 8.37 8.58 3d0pA1 LEU 169 HA 0.22 0.01 0.43 -0.75 4.35 4.25 3d0pA1 LEU 169 HB2 0.24 0.11 0.18 -0.04 1.64 2.13 3d0pA1 LEU 169 HB3 0.25 0.03 0.05 -0.04 1.64 1.92 3d0pA1 LEU 169 HG 0.31 0.11 0.07 -0.04 1.64 2.09 3d0pA1 LEU 169 HD13 0.20 -0.01 -0.02 -0.04 0.93 1.07 3d0pA1 LEU 169 HD23 0.35 -0.01 -0.02 -0.04 0.89 1.17 3d0pA1 ASN 170 H 0.11 0.53 -0.14 -0.55 8.53 8.48 3d0pA1 ASN 170 HA 0.02 0.05 0.58 -0.75 4.76 4.66 3d0pA1 ASN 170 HB2 0.05 0.08 0.14 -0.04 2.88 3.11 3d0pA1 ASN 170 HB3 0.01 -0.10 0.10 -0.04 2.79 2.75 3d0pA1 ASN 170 HD21 0.06 0.02 0.05 -0.04 7.03 7.12 3d0pA1 ASN 170 HD22 0.04 0.01 0.08 -0.04 7.74 7.82 3d0pA1 THR 171 H -0.07 0.37 -0.46 -0.55 8.28 7.57 3d0pA1 THR 171 HA -0.17 0.14 0.91 -0.75 4.39 4.51 3d0pA1 THR 171 HB -0.27 -0.11 0.16 -0.04 4.32 4.06 3d0pA1 THR 171 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 3d0pA1 HIS 172 H -0.24 0.36 -0.04 -0.55 8.41 7.94 3d0pA1 HIS 172 HA -0.32 0.08 0.89 -0.75 4.63 4.53 3d0pA1 HIS 172 HB2 -1.71 0.06 -0.01 -0.04 3.26 1.56 3d0pA1 HIS 172 HB3 -0.76 0.04 0.07 -0.04 3.20 2.51 3d0pA1 HIS 172 HD2 -0.17 -0.03 0.04 -0.04 6.97 6.76 3d0pA1 HIS 172 HE1 -0.21 -0.08 -0.04 -0.04 7.75 7.38 3d0pA1 THR 173 H -0.09 0.13 0.19 -0.55 8.28 7.96 3d0pA1 THR 173 HA -0.13 0.24 0.85 -0.75 4.39 4.59 3d0pA1 THR 173 HB -0.09 0.00 0.09 -0.04 4.32 4.28 3d0pA1 THR 173 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.03 3d0pA1 TYR 174 H -0.29 0.35 0.19 -0.55 8.29 7.98 3d0pA1 TYR 174 HA 0.09 0.09 0.53 -0.75 4.56 4.52 3d0pA1 TYR 174 HB2 0.16 -0.11 0.09 -0.04 3.06 3.16 3d0pA1 TYR 174 HB3 0.27 0.13 -0.09 -0.04 2.98 3.25 3d0pA1 TYR 174 HD2 0.12 0.00 -0.30 -0.04 7.15 6.93 3d0pA1 TYR 174 HE2 0.11 0.08 -0.06 -0.04 6.85 6.95 3d0pA1 GLU 175 H 0.19 0.17 0.13 -0.55 8.60 8.54 3d0pA1 GLU 175 HA 0.03 0.22 0.92 -0.75 4.29 4.71 3d0pA1 GLU 175 HB2 0.05 0.01 0.10 -0.04 2.09 2.20 3d0pA1 GLU 175 HB3 0.04 -0.02 -0.00 -0.04 1.99 1.97 3d0pA1 GLU 175 HG2 0.06 -0.01 -0.03 -0.04 2.34 2.32 3d0pA1 GLU 175 HG3 0.10 -0.07 0.07 -0.04 2.34 2.40 3d0pA1 THR 176 H 0.32 -0.06 -0.07 -0.55 8.28 7.93 3d0pA1 THR 176 HA 0.10 0.21 0.29 -0.75 4.39 4.23 3d0pA1 THR 176 HB 0.12 -0.09 0.02 -0.04 4.32 4.32 3d0pA1 THR 176 HG23 0.04 0.12 -0.14 -0.04 1.22 1.20 3d0pA1 PRO 177 HA 0.08 0.10 0.66 -0.51 4.44 4.76 3d0pA1 PRO 177 HB2 -0.04 -0.08 0.04 -0.04 2.28 2.16 3d0pA1 PRO 177 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 3d0pA1 PRO 177 HG2 0.00 -0.01 0.09 -0.04 2.03 2.08 3d0pA1 PRO 177 HG3 0.03 0.08 0.10 -0.04 2.03 2.20 3d0pA1 PRO 177 HD2 0.02 0.02 0.16 -0.04 3.68 3.84 3d0pA1 PRO 177 HD3 0.05 0.24 0.18 -0.04 3.65 4.09 3d0pA1 ILE 178 H 0.06 0.20 0.15 -0.55 8.25 8.11 3d0pA1 ILE 178 HA -0.02 0.19 0.91 -0.75 4.18 4.51 3d0pA1 ILE 178 HB 0.07 -0.02 0.17 -0.04 1.89 2.07 3d0pA1 ILE 178 HG12 -0.01 -0.02 -0.12 -0.04 1.49 1.31 3d0pA1 ILE 178 HG13 0.10 0.14 -0.25 -0.04 1.21 1.16 3d0pA1 ILE 178 HG23 0.03 -0.03 -0.12 -0.04 0.93 0.77 3d0pA1 ILE 178 HD13 0.05 -0.01 -0.07 -0.04 0.88 0.81 3d0pA1 LEU 179 H -0.11 0.92 0.37 -0.55 8.37 9.01 3d0pA1 LEU 179 HA 0.01 0.12 0.69 -0.75 4.35 4.42 3d0pA1 LEU 179 HB2 -0.68 -0.02 -0.05 -0.04 1.64 0.86 3d0pA1 LEU 179 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.59 3d0pA1 LEU 179 HG -0.18 -0.03 -0.30 -0.04 1.64 1.09 3d0pA1 LEU 179 HD13 -0.37 0.01 -0.08 -0.04 0.93 0.45 3d0pA1 LEU 179 HD23 -0.02 0.03 -0.11 -0.04 0.89 0.75 3d0pA1 LYS 180 H 0.10 0.17 0.17 -0.55 8.42 8.31 3d0pA1 LYS 180 HA 0.17 0.20 0.69 -0.75 4.32 4.62 3d0pA1 LYS 180 HB2 0.05 0.00 0.08 -0.04 1.87 1.96 3d0pA1 LYS 180 HB3 0.03 0.01 0.12 -0.04 1.79 1.91 3d0pA1 LYS 180 HG2 -0.04 -0.04 -0.10 -0.04 1.46 1.24 3d0pA1 LYS 180 HG3 0.02 0.14 -0.28 -0.04 1.46 1.30 3d0pA1 LYS 180 HD2 0.06 0.05 -0.15 -0.04 1.69 1.61 3d0pA1 LYS 180 HD3 0.02 -0.01 -0.09 -0.04 1.68 1.55 3d0pA1 LYS 180 HE2 -0.01 0.10 -0.02 -0.04 2.99 3.02 3d0pA1 LYS 180 HE3 -0.00 -0.20 -0.18 -0.04 2.99 2.56 3d0pA1 TRP 181 H 0.42 0.49 0.15 -0.55 7.97 8.48 3d0pA1 TRP 181 HA 0.20 0.14 0.64 -0.75 4.62 4.86 3d0pA1 TRP 181 HB2 0.12 -0.01 -0.14 -0.04 3.23 3.16 3d0pA1 TRP 181 HB3 0.03 -0.12 -0.09 -0.04 3.23 3.01 3d0pA1 TRP 181 HD1 -0.02 -0.16 -0.29 -0.04 7.22 6.70 3d0pA1 TRP 181 HE1 0.08 0.71 -0.45 -0.04 10.20 10.49 3d0pA1 TRP 181 HE3 -0.92 -0.00 -0.11 -0.04 7.59 6.51 3d0pA1 TRP 181 HZ2 0.11 0.29 -0.22 -0.04 7.44 7.58 3d0pA1 TRP 181 HZ3 -1.10 0.02 -0.14 -0.04 7.13 5.88 3d0pA1 TRP 181 HH2 -0.50 0.04 -0.10 -0.04 7.19 6.58 3d0pA1 GLN 182 H -1.62 0.25 0.02 -0.55 8.47 6.57 3d0pA1 GLN 182 HA -0.53 0.11 0.54 -0.75 4.36 3.73 3d0pA1 GLN 182 HB2 -2.76 0.01 0.20 -0.04 2.15 -0.45 3d0pA1 GLN 182 HB3 -0.99 -0.04 0.09 -0.04 2.02 1.04 3d0pA1 GLN 182 HG2 -1.09 0.13 -0.03 -0.04 2.40 1.37 3d0pA1 GLN 182 HG3 -1.28 0.06 0.02 -0.04 2.39 1.16 3d0pA1 GLN 182 HE21 -0.16 -0.03 -0.07 -0.04 6.97 6.67 3d0pA1 GLN 182 HE22 -0.20 0.16 -0.18 -0.04 7.69 7.43 3d0pA1 THR 183 H -0.11 0.33 0.09 -0.55 8.28 8.04 3d0pA1 THR 183 HA 0.19 0.45 0.20 -0.75 4.39 4.46 3d0pA1 THR 183 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 3d0pA1 THR 183 HG23 0.12 0.01 -0.22 -0.04 1.22 1.09 3d0pA1 ASP 184 H -0.20 0.06 -0.26 -0.55 8.40 7.45 3d0pA1 ASP 184 HA -0.06 0.09 0.23 -0.75 4.63 4.14 3d0pA1 ASP 184 HB2 -0.09 0.06 0.06 -0.04 2.71 2.69 3d0pA1 ASP 184 HB3 -0.09 -0.02 0.07 -0.04 2.70 2.62 3d0pA1 LYS 185 H -0.43 0.20 -0.38 -0.55 8.42 7.26 3d0pA1 LYS 185 HA -0.08 0.18 0.68 -0.75 4.32 4.35 3d0pA1 LYS 185 HB2 -0.96 0.02 0.08 -0.04 1.87 0.96 3d0pA1 LYS 185 HB3 -0.16 0.02 -0.01 -0.04 1.79 1.59 3d0pA1 LYS 185 HG2 -0.11 0.04 -0.03 -0.04 1.46 1.31 3d0pA1 LYS 185 HG3 -0.23 -0.10 -0.18 -0.04 1.46 0.91 3d0pA1 LYS 185 HD2 -0.54 -0.00 -0.00 -0.04 1.69 1.10 3d0pA1 LYS 185 HD3 -0.15 0.03 -0.02 -0.04 1.68 1.50 3d0pA1 LYS 185 HE2 -0.13 0.02 -0.03 -0.04 2.99 2.80 3d0pA1 LYS 185 HE3 -0.24 -0.08 -0.04 -0.04 2.99 2.59 3d0pA1 TRP 186 H -0.27 0.44 0.07 -0.55 7.97 7.67 3d0pA1 TRP 186 HA -0.05 0.19 0.77 -0.75 4.62 4.78 3d0pA1 TRP 186 HB2 -0.96 0.00 -0.10 -0.04 3.23 2.13 3d0pA1 TRP 186 HB3 -0.34 -0.01 0.06 -0.04 3.23 2.90 3d0pA1 TRP 186 HD1 -0.17 0.20 -0.46 -0.04 7.22 6.74 3d0pA1 TRP 186 HE1 -0.20 0.01 -0.05 -0.04 10.20 9.91 3d0pA1 TRP 186 HE3 -3.22 -0.01 -0.07 -0.04 7.59 4.25 3d0pA1 TRP 186 HZ2 -0.22 -0.00 -0.01 -0.04 7.44 7.16 3d0pA1 TRP 186 HZ3 -0.66 0.06 0.00 -0.04 7.13 6.50 3d0pA1 TRP 186 HH2 -0.18 0.26 -0.04 -0.04 7.19 7.19 3d0pA1 GLY 187 H 0.13 0.23 -0.20 -0.55 8.43 8.05 3d0pA1 GLY 187 HA2 0.16 0.02 0.28 -0.51 4.01 3.96 3d0pA1 GLY 187 HA3 0.24 0.10 0.53 -0.51 4.01 4.37 3d0pA1 GLU 188 H 0.15 0.10 0.09 -0.55 8.60 8.40 3d0pA1 GLU 188 HA 0.21 0.03 0.37 -0.75 4.29 4.15 3d0pA1 GLU 188 HB2 0.03 -0.10 0.10 -0.04 2.09 2.07 3d0pA1 GLU 188 HB3 0.07 -0.01 0.06 -0.04 1.99 2.07 3d0pA1 GLU 188 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 3d0pA1 GLU 188 HG3 -0.03 0.15 -0.19 -0.04 2.34 2.24 3d0pA1 ILE 189 H -0.10 -0.01 0.10 -0.55 8.25 7.70 3d0pA1 ILE 189 HA -1.50 0.07 0.22 -0.75 4.18 2.22 3d0pA1 ILE 189 HB -0.40 -0.08 0.07 -0.04 1.89 1.44 3d0pA1 ILE 189 HG12 -0.32 0.11 -0.22 -0.04 1.49 1.02 3d0pA1 ILE 189 HG13 -0.80 -0.05 0.02 -0.04 1.21 0.34 3d0pA1 ILE 189 HG23 -0.15 -0.00 -0.06 -0.04 0.93 0.67 3d0pA1 ILE 189 HD13 -0.21 -0.02 -0.11 -0.04 0.88 0.50 3d0pA1 LYS 190 H -0.77 0.07 0.08 -0.55 8.42 7.25 3d0pA1 LYS 190 HA -0.18 0.08 0.35 -0.75 4.32 3.81 3d0pA1 LYS 190 HB2 -0.27 0.05 0.13 -0.04 1.87 1.74 3d0pA1 LYS 190 HB3 -0.25 -0.09 -0.02 -0.04 1.79 1.40 3d0pA1 LYS 190 HG2 -0.07 0.12 -0.07 -0.04 1.46 1.40 3d0pA1 LYS 190 HG3 -0.12 -0.04 -0.23 -0.04 1.46 1.03 3d0pA1 LYS 190 HD2 -0.06 -0.15 0.03 -0.04 1.69 1.47 3d0pA1 LYS 190 HD3 0.00 0.05 0.03 -0.04 1.68 1.72 3d0pA1 LYS 190 HE2 0.00 0.11 -0.38 -0.04 2.99 2.68 3d0pA1 LYS 190 HE3 -0.04 -0.05 -0.24 -0.04 2.99 2.62 3d0pA1 ALA 191 H -0.12 0.15 0.12 -0.55 8.40 8.00 3d0pA1 ALA 191 HA -0.14 0.04 0.26 -0.75 4.34 3.75 3d0pA1 ALA 191 HB3 -0.20 0.05 -0.07 -0.04 1.41 1.14 3d0pA1 ASP 192 H -0.15 0.48 -0.36 -0.55 8.40 7.82 3d0pA1 ASP 192 HA -0.09 -0.10 0.30 -0.75 4.63 3.98 3d0pA1 ASP 192 HB2 -0.08 0.24 0.03 -0.04 2.71 2.86 3d0pA1 ASP 192 HB3 -0.04 0.02 -0.03 -0.04 2.70 2.60 3d0pA1 TYR 193 H 0.12 0.06 0.10 -0.55 8.29 8.01 3d0pA1 TYR 193 HA -0.04 0.19 0.42 -0.75 4.56 4.38 3d0pA1 TYR 193 HB2 -0.03 -0.02 0.06 -0.04 3.06 3.03 3d0pA1 TYR 193 HB3 -0.03 -0.01 -0.05 -0.04 2.98 2.85 3d0pA1 TYR 193 HD2 -0.03 0.02 -0.26 -0.04 7.15 6.84 3d0pA1 TYR 193 HE2 -0.03 0.07 -0.23 -0.04 6.85 6.62 3d0pA1 GLY 194 H 0.08 -0.07 -0.28 -0.55 8.43 7.61 3d0pA1 GLY 194 HA2 0.04 -0.00 0.12 -0.51 4.01 3.65 3d0pA1 GLY 194 HA3 0.03 0.08 -0.01 -0.51 4.01 3.59