============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. PHE 6 1.000 -0.071 1.511 -13.115 -99.200 -91.000 TRP 13 1.040 -1.580 -2.782 -11.741 -99.200 -91.000 TRP6 13 1.020 0.540 -2.688 -10.670 -99.200 -91.000 HIS 14 0.900 0.808 -5.212 -19.572 -99.200 -91.000 HIS 21 0.900 1.704 -16.951 -5.464 -99.200 -91.000 TYR 39 0.840 6.675 -9.591 -2.268 -99.200 -91.000 TYR 42 0.840 9.541 -4.400 -12.033 -99.200 -91.000 TYR 52 0.840 9.688 20.955 -23.333 -99.200 -91.000 PHE 59 1.000 12.088 13.058 -11.637 -99.200 -91.000 TYR 64 0.840 5.249 7.458 1.474 -99.200 -91.000 PHE 77 1.000 12.923 18.321 -13.004 -99.200 -91.000 TYR 86 0.840 13.326 -1.654 -0.474 -99.200 -91.000 HIS 89 0.900 6.903 -8.685 7.435 -99.200 -91.000 TYR 95 0.840 1.389 4.684 -0.684 -99.200 -91.000 PHE 98 1.000 4.979 9.692 -9.392 -99.200 -91.000 HIS 103 0.900 8.256 18.049 -11.048 -99.200 -91.000 TYR 110 0.840 9.636 -0.059 -16.533 -99.200 -91.000 TRP 111 1.040 4.447 1.707 -10.098 -99.200 -91.000 TRP6 111 1.020 3.780 3.844 -10.928 -99.200 -91.000 PHE 121 1.000 21.499 -24.118 -3.920 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3b9iA1 SER 51 HA 0.06 -0.03 0.22 -0.75 4.49 3.98 3b9iA1 SER 51 HB2 0.02 0.01 0.05 -0.04 3.95 4.00 3b9iA1 SER 51 HB3 0.03 -0.02 0.12 -0.04 3.93 4.01 3b9iA1 CYS 52 H 0.09 0.24 0.12 -0.55 8.50 8.40 3b9iA1 CYS 52 HA 0.13 0.12 1.07 -0.75 4.58 5.15 3b9iA1 CYS 52 HB2 0.29 0.08 -0.19 -0.04 2.97 3.11 3b9iA1 CYS 52 HB3 0.01 0.00 0.13 -0.04 2.97 3.08 3b9iA1 MET 53 H 0.11 0.17 0.27 -0.55 8.47 8.47 3b9iA1 MET 53 HA 0.18 0.28 1.05 -0.75 4.52 5.27 3b9iA1 MET 53 HB2 0.11 0.07 -0.13 -0.04 2.15 2.16 3b9iA1 MET 53 HB3 0.10 -0.06 -0.09 -0.04 2.03 1.95 3b9iA1 MET 53 HG2 0.17 -0.04 -0.34 -0.04 2.63 2.38 3b9iA1 MET 53 HG3 0.25 0.15 0.03 -0.04 2.56 2.94 3b9iA1 MET 53 HE3 -0.09 -0.00 -0.17 -0.04 2.10 1.80 3b9iA1 VAL 54 H 0.31 0.61 0.41 -0.55 8.24 9.01 3b9iA1 VAL 54 HA 0.29 0.37 1.15 -0.75 4.13 5.18 3b9iA1 VAL 54 HB 0.40 0.01 0.03 -0.04 2.12 2.53 3b9iA1 VAL 54 HG13 0.02 -0.03 -0.21 -0.04 0.97 0.71 3b9iA1 VAL 54 HG23 0.14 -0.01 -0.02 -0.04 0.95 1.02 3b9iA1 LYS 55 H 0.51 0.55 0.35 -0.55 8.42 9.27 3b9iA1 LYS 55 HA 0.32 0.18 0.90 -0.75 4.32 4.96 3b9iA1 LYS 55 HB2 0.32 0.02 -0.25 -0.04 1.87 1.92 3b9iA1 LYS 55 HB3 0.19 -0.06 0.08 -0.04 1.79 1.95 3b9iA1 LYS 55 HG2 0.11 0.07 -0.20 -0.04 1.46 1.39 3b9iA1 LYS 55 HG3 0.35 -0.00 -0.14 -0.04 1.46 1.62 3b9iA1 LYS 55 HD2 -0.12 -0.03 -0.12 -0.04 1.69 1.38 3b9iA1 LYS 55 HD3 -0.20 -0.02 -0.19 -0.04 1.68 1.24 3b9iA1 LYS 55 HE2 -0.43 -0.00 -0.12 -0.04 2.99 2.40 3b9iA1 LYS 55 HE3 -0.02 0.02 -0.13 -0.04 2.99 2.81 3b9iA1 PHE 56 H -0.22 0.83 0.38 -0.55 8.34 8.77 3b9iA1 PHE 56 HA -0.86 0.25 0.90 -0.75 4.62 4.16 3b9iA1 PHE 56 HB2 -3.51 -0.04 0.01 -0.04 3.15 -0.44 3b9iA1 PHE 56 HB3 -1.79 0.02 0.20 -0.04 3.06 1.44 3b9iA1 PHE 56 HD2 -2.42 -0.06 -0.28 -0.04 7.28 4.48 3b9iA1 PHE 56 HE2 -0.43 0.10 -0.27 -0.04 7.38 6.74 3b9iA1 PHE 56 HZ -0.16 0.11 -0.17 -0.04 7.32 7.06 3b9iA1 GLU 57 H -0.67 0.54 0.30 -0.55 8.60 8.22 3b9iA1 GLU 57 HA -0.37 0.24 1.05 -0.75 4.29 4.46 3b9iA1 GLU 57 HB2 -0.26 -0.09 0.21 -0.04 2.09 1.91 3b9iA1 GLU 57 HB3 -0.21 -0.06 0.12 -0.04 1.99 1.80 3b9iA1 GLU 57 HG2 -0.16 0.02 -0.14 -0.04 2.34 2.02 3b9iA1 GLU 57 HG3 -0.13 0.01 0.00 -0.04 2.34 2.18 3b9iA1 LEU 58 H -0.38 0.79 0.32 -0.55 8.37 8.56 3b9iA1 LEU 58 HA -0.63 0.06 0.29 -0.75 4.35 3.32 3b9iA1 LEU 58 HB2 -0.19 -0.01 -0.00 -0.04 1.64 1.40 3b9iA1 LEU 58 HB3 -0.07 0.14 0.16 -0.04 1.64 1.83 3b9iA1 LEU 58 HG 0.01 -0.02 -0.10 -0.04 1.64 1.49 3b9iA1 LEU 58 HD13 0.26 0.00 0.01 -0.04 0.93 1.16 3b9iA1 LEU 58 HD23 0.20 0.00 -0.11 -0.04 0.89 0.94 3b9iA1 SER 59 H -0.19 0.11 -0.11 -0.55 8.46 7.73 3b9iA1 SER 59 HA -0.07 0.01 0.25 -0.75 4.49 3.93 3b9iA1 SER 59 HB2 -0.06 0.04 -0.04 -0.04 3.95 3.84 3b9iA1 SER 59 HB3 -0.06 -0.06 -0.10 -0.04 3.93 3.67 3b9iA1 SER 60 H -0.23 0.08 -0.19 -0.55 8.46 7.58 3b9iA1 SER 60 HA -0.09 0.19 0.68 -0.75 4.49 4.51 3b9iA1 SER 60 HB2 -0.09 0.03 0.05 -0.04 3.95 3.90 3b9iA1 SER 60 HB3 -0.07 -0.02 -0.00 -0.04 3.93 3.79 3b9iA1 SER 61 H -0.42 0.22 -0.13 -0.55 8.46 7.59 3b9iA1 SER 61 HA -0.63 0.01 0.28 -0.75 4.49 3.39 3b9iA1 SER 61 HB2 -0.03 0.05 -0.36 -0.04 3.95 3.57 3b9iA1 SER 61 HB3 0.06 -0.03 0.34 -0.04 3.93 4.26 3b9iA1 LYS 62 H -0.47 0.10 -0.04 -0.55 8.42 7.45 3b9iA1 LYS 62 HA -0.02 0.19 0.95 -0.75 4.32 4.68 3b9iA1 LYS 62 HB2 -0.18 -0.10 -0.01 -0.04 1.87 1.53 3b9iA1 LYS 62 HB3 -0.20 0.10 -0.01 -0.04 1.79 1.64 3b9iA1 LYS 62 HG2 -0.09 0.09 -0.25 -0.04 1.46 1.16 3b9iA1 LYS 62 HG3 -0.07 -0.03 -0.04 -0.04 1.46 1.27 3b9iA1 LYS 62 HD2 0.00 -0.05 0.05 -0.04 1.69 1.66 3b9iA1 LYS 62 HD3 0.00 0.27 -0.19 -0.04 1.68 1.71 3b9iA1 LYS 62 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 3b9iA1 LYS 62 HE3 -0.01 0.10 -0.01 -0.04 2.99 3.03 3b9iA1 TRP 63 H 0.26 0.16 0.15 -0.55 7.97 7.99 3b9iA1 TRP 63 HA 0.11 0.21 0.86 -0.75 4.62 5.05 3b9iA1 TRP 63 HB2 0.05 -0.00 0.06 -0.04 3.23 3.29 3b9iA1 TRP 63 HB3 0.08 0.01 -0.10 -0.04 3.23 3.18 3b9iA1 TRP 63 HD1 0.13 -0.00 -0.14 -0.04 7.22 7.18 3b9iA1 TRP 63 HE1 -0.09 0.51 0.09 -0.04 10.20 10.67 3b9iA1 TRP 63 HE3 0.14 -0.06 -0.24 -0.04 7.59 7.39 3b9iA1 TRP 63 HZ2 -0.14 -0.03 -0.47 -0.04 7.44 6.75 3b9iA1 TRP 63 HZ3 0.12 -0.04 -0.13 -0.04 7.13 7.03 3b9iA1 TRP 63 HH2 0.19 0.03 -0.22 -0.04 7.19 7.15 3b9iA1 HIS 64 H 0.38 0.73 0.39 -0.55 8.41 9.37 3b9iA1 HIS 64 HA 0.13 0.18 0.83 -0.75 4.63 5.01 3b9iA1 HIS 64 HB2 0.08 -0.04 0.11 -0.04 3.26 3.37 3b9iA1 HIS 64 HB3 0.06 0.02 0.07 -0.04 3.20 3.31 3b9iA1 HIS 64 HD2 -0.07 0.16 -0.06 -0.04 6.97 6.95 3b9iA1 HIS 64 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.62 3b9iA1 MET 65 H 0.16 0.27 0.14 -0.55 8.47 8.50 3b9iA1 MET 65 HA 0.18 0.30 1.13 -0.75 4.52 5.38 3b9iA1 MET 65 HB2 0.08 0.22 -0.03 -0.04 2.15 2.38 3b9iA1 MET 65 HB3 0.09 -0.06 0.10 -0.04 2.03 2.12 3b9iA1 MET 65 HG2 0.21 -0.00 -0.57 -0.04 2.63 2.23 3b9iA1 MET 65 HG3 0.15 -0.02 -0.39 -0.04 2.56 2.25 3b9iA1 MET 65 HE3 0.04 0.06 -0.00 -0.04 2.10 2.16 3b9iA1 THR 66 H 0.11 0.39 0.35 -0.55 8.28 8.58 3b9iA1 THR 66 HA 0.07 0.06 0.45 -0.75 4.39 4.21 3b9iA1 THR 66 HB 0.07 0.10 0.06 -0.04 4.32 4.51 3b9iA1 THR 66 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 3b9iA1 SER 67 H 0.07 0.08 -0.08 -0.55 8.46 7.98 3b9iA1 SER 67 HA 0.04 0.24 0.78 -0.75 4.49 4.80 3b9iA1 SER 67 HB2 0.03 0.05 0.09 -0.04 3.95 4.08 3b9iA1 SER 67 HB3 0.05 0.05 -0.18 -0.04 3.93 3.81 3b9iA1 PRO 68 HA 0.03 0.10 0.33 -0.51 4.44 4.39 3b9iA1 PRO 68 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 3b9iA1 PRO 68 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 3b9iA1 PRO 68 HG2 0.02 0.04 0.08 -0.04 2.03 2.12 3b9iA1 PRO 68 HG3 0.02 0.06 0.08 -0.04 2.03 2.14 3b9iA1 PRO 68 HD2 0.02 0.09 0.14 -0.04 3.68 3.89 3b9iA1 PRO 68 HD3 0.03 0.16 0.22 -0.04 3.65 4.01 3b9iA1 LYS 69 H 0.03 0.11 -0.36 -0.55 8.42 7.64 3b9iA1 LYS 69 HA 0.01 0.18 0.67 -0.75 4.32 4.42 3b9iA1 LYS 69 HB2 0.01 0.04 -0.10 -0.04 1.87 1.77 3b9iA1 LYS 69 HB3 0.02 -0.06 0.08 -0.04 1.79 1.79 3b9iA1 LYS 69 HG2 0.01 -0.04 -0.02 -0.04 1.46 1.37 3b9iA1 LYS 69 HG3 0.02 0.04 -0.14 -0.04 1.46 1.34 3b9iA1 LYS 69 HD2 -0.01 0.08 0.02 -0.04 1.69 1.74 3b9iA1 LYS 69 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 3b9iA1 LYS 69 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3b9iA1 LYS 69 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 3b9iA1 PRO 70 HA 0.12 0.02 0.39 -0.51 4.44 4.45 3b9iA1 PRO 70 HB2 0.00 0.02 0.04 -0.04 2.28 2.29 3b9iA1 PRO 70 HB3 0.07 -0.06 0.10 -0.04 2.02 2.09 3b9iA1 PRO 70 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 3b9iA1 PRO 70 HG3 0.05 0.01 0.03 -0.04 2.03 2.07 3b9iA1 PRO 70 HD2 -0.03 0.16 0.13 -0.04 3.68 3.90 3b9iA1 PRO 70 HD3 0.01 0.28 -0.14 -0.04 3.65 3.76 3b9iA1 HIS 71 H 0.38 0.14 0.18 -0.55 8.41 8.57 3b9iA1 HIS 71 HA 0.01 0.15 0.35 -0.75 4.63 4.39 3b9iA1 HIS 71 HB2 0.01 0.02 0.06 -0.04 3.26 3.32 3b9iA1 HIS 71 HB3 0.01 0.04 0.11 -0.04 3.20 3.32 3b9iA1 HIS 71 HD2 0.02 -0.09 0.08 -0.04 6.97 6.93 3b9iA1 HIS 71 HE1 0.00 0.03 -0.06 -0.04 7.75 7.68 3b9iA1 CYS 72 H -0.19 -0.01 -0.24 -0.55 8.50 7.50 3b9iA1 CYS 72 HA -0.19 0.18 0.35 -0.75 4.58 4.17 3b9iA1 CYS 72 HB2 -0.06 0.05 0.06 -0.04 2.97 2.98 3b9iA1 CYS 72 HB3 -0.69 0.02 -0.02 -0.04 2.97 2.23 3b9iA1 VAL 73 H -0.06 0.27 -0.22 -0.55 8.24 7.68 3b9iA1 VAL 73 HA -0.08 0.16 0.95 -0.75 4.13 4.40 3b9iA1 VAL 73 HB -0.03 -0.05 -0.39 -0.04 2.12 1.60 3b9iA1 VAL 73 HG13 -0.10 -0.03 -0.22 -0.04 0.97 0.57 3b9iA1 VAL 73 HG23 -0.17 0.05 -0.15 -0.04 0.95 0.65 3b9iA1 ASN 74 H -0.11 0.66 0.32 -0.55 8.53 8.86 3b9iA1 ASN 74 HA -0.13 0.19 0.77 -0.75 4.76 4.83 3b9iA1 ASN 74 HB2 -0.08 -0.03 0.10 -0.04 2.88 2.83 3b9iA1 ASN 74 HB3 -0.09 0.03 -0.01 -0.04 2.79 2.68 3b9iA1 ASN 74 HD21 -0.03 0.01 -0.05 -0.04 7.03 6.92 3b9iA1 ASN 74 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.57 3b9iA1 THR 75 H -0.23 0.24 0.17 -0.55 8.28 7.90 3b9iA1 THR 75 HA -0.43 0.27 1.16 -0.75 4.39 4.63 3b9iA1 THR 75 HB -2.03 0.08 0.05 -0.04 4.32 2.38 3b9iA1 THR 75 HG23 -1.06 -0.01 -0.26 -0.04 1.22 -0.15 3b9iA1 THR 76 H 0.04 0.62 0.31 -0.55 8.28 8.69 3b9iA1 THR 76 HA 0.06 0.21 0.89 -0.75 4.39 4.79 3b9iA1 THR 76 HB 0.05 -0.00 0.11 -0.04 4.32 4.43 3b9iA1 THR 76 HG23 -0.02 0.05 -0.28 -0.04 1.22 0.93 3b9iA1 SER 77 H 0.13 0.19 0.16 -0.55 8.46 8.40 3b9iA1 SER 77 HA 0.36 0.19 0.50 -0.75 4.49 4.79 3b9iA1 SER 77 HB2 0.15 0.12 0.20 -0.04 3.95 4.38 3b9iA1 SER 77 HB3 0.16 0.02 0.15 -0.04 3.93 4.22 3b9iA1 ASP 78 H 0.11 -0.03 -0.33 -0.55 8.40 7.61 3b9iA1 ASP 78 HA 0.14 0.24 0.76 -0.75 4.63 5.01 3b9iA1 ASP 78 HB2 0.08 0.05 0.13 -0.04 2.71 2.92 3b9iA1 ASP 78 HB3 0.07 0.01 0.04 -0.04 2.70 2.78 3b9iA1 GLY 79 H 0.04 0.37 -0.32 -0.55 8.43 7.97 3b9iA1 GLY 79 HA2 -1.18 0.06 0.18 -0.51 4.01 2.55 3b9iA1 GLY 79 HA3 -0.67 0.09 0.25 -0.51 4.01 3.17 3b9iA1 LYS 80 H 0.16 -0.08 -0.08 -0.55 8.42 7.86 3b9iA1 LYS 80 HA 0.24 0.25 0.95 -0.75 4.32 5.00 3b9iA1 LYS 80 HB2 0.05 -0.10 -0.04 -0.04 1.87 1.73 3b9iA1 LYS 80 HB3 0.08 0.12 0.09 -0.04 1.79 2.04 3b9iA1 LYS 80 HG2 0.06 0.05 -0.10 -0.04 1.46 1.43 3b9iA1 LYS 80 HG3 0.04 -0.09 -0.19 -0.04 1.46 1.18 3b9iA1 LYS 80 HD2 -0.12 -0.05 -0.08 -0.04 1.69 1.41 3b9iA1 LYS 80 HD3 -0.25 0.03 -0.08 -0.04 1.68 1.34 3b9iA1 LYS 80 HE2 -0.20 0.05 -0.06 -0.04 2.99 2.73 3b9iA1 LYS 80 HE3 -0.13 -0.01 -0.06 -0.04 2.99 2.75 3b9iA1 LEU 81 H 0.10 0.74 0.40 -0.55 8.37 9.07 3b9iA1 LEU 81 HA -0.17 0.24 1.03 -0.75 4.35 4.70 3b9iA1 LEU 81 HB2 -0.02 -0.10 0.03 -0.04 1.64 1.51 3b9iA1 LEU 81 HB3 -0.14 0.05 -0.05 -0.04 1.64 1.45 3b9iA1 LEU 81 HG 0.22 0.02 -0.34 -0.04 1.64 1.50 3b9iA1 LEU 81 HD13 0.15 -0.02 -0.16 -0.04 0.93 0.86 3b9iA1 LEU 81 HD23 -0.45 -0.01 -0.14 -0.04 0.89 0.26 3b9iA1 LYS 82 H -0.12 0.60 0.26 -0.55 8.42 8.61 3b9iA1 LYS 82 HA -0.05 0.26 0.94 -0.75 4.32 4.72 3b9iA1 LYS 82 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.79 3b9iA1 LYS 82 HB3 -0.06 -0.06 0.05 -0.04 1.79 1.68 3b9iA1 LYS 82 HG2 -0.04 -0.08 -0.42 -0.04 1.46 0.87 3b9iA1 LYS 82 HG3 -0.04 0.11 -0.24 -0.04 1.46 1.25 3b9iA1 LYS 82 HD2 -0.03 -0.05 -0.08 -0.04 1.69 1.49 3b9iA1 LYS 82 HD3 -0.02 -0.01 -0.09 -0.04 1.68 1.52 3b9iA1 LYS 82 HE2 -0.01 0.09 -0.02 -0.04 2.99 3.01 3b9iA1 LYS 82 HE3 -0.02 0.01 -0.13 -0.04 2.99 2.81 3b9iA1 ILE 83 H -0.08 0.91 0.20 -0.55 8.25 8.73 3b9iA1 ILE 83 HA -0.14 0.09 0.59 -0.75 4.18 3.97 3b9iA1 ILE 83 HB -0.10 -0.02 0.13 -0.04 1.89 1.85 3b9iA1 ILE 83 HG12 -0.18 0.07 -0.12 -0.04 1.49 1.22 3b9iA1 ILE 83 HG13 -0.31 -0.06 -0.12 -0.04 1.21 0.69 3b9iA1 ILE 83 HG23 -0.16 -0.04 -0.44 -0.04 0.93 0.24 3b9iA1 ILE 83 HD13 -0.59 0.01 -0.17 -0.04 0.88 0.09 3b9iA1 LEU 84 H -0.04 0.74 0.35 -0.55 8.37 8.88 3b9iA1 LEU 84 HA -0.01 0.05 0.78 -0.75 4.35 4.42 3b9iA1 LEU 84 HB2 -0.03 0.14 -0.18 -0.04 1.64 1.54 3b9iA1 LEU 84 HB3 -0.01 -0.02 -0.00 -0.04 1.64 1.57 3b9iA1 LEU 84 HG -0.05 -0.06 -0.26 -0.04 1.64 1.23 3b9iA1 LEU 84 HD13 -0.02 0.02 -0.30 -0.04 0.93 0.58 3b9iA1 LEU 84 HD23 -0.03 -0.01 -0.23 -0.04 0.89 0.58 3b9iA1 GLN 85 H 0.04 0.33 0.14 -0.55 8.47 8.43 3b9iA1 GLN 85 HA 0.04 0.15 0.96 -0.75 4.36 4.75 3b9iA1 GLN 85 HB2 -0.03 0.05 -0.06 -0.04 2.15 2.07 3b9iA1 GLN 85 HB3 0.02 -0.06 0.10 -0.04 2.02 2.04 3b9iA1 GLN 85 HG2 0.01 0.17 -0.27 -0.04 2.40 2.28 3b9iA1 GLN 85 HG3 0.03 -0.02 0.01 -0.04 2.39 2.37 3b9iA1 GLN 85 HE21 0.07 -0.02 -0.03 -0.04 6.97 6.95 3b9iA1 GLN 85 HE22 0.00 0.08 -0.02 -0.04 7.69 7.70 3b9iA1 SER 86 H 0.06 0.10 0.11 -0.55 8.46 8.18 3b9iA1 SER 86 HA 0.05 0.05 0.37 -0.75 4.49 4.20 3b9iA1 SER 86 HB2 0.05 0.01 0.13 -0.04 3.95 4.09 3b9iA1 SER 86 HB3 -0.04 0.13 0.13 -0.04 3.93 4.10 3b9iA1 GLY 87 H 0.05 0.65 0.34 -0.55 8.43 8.93 3b9iA1 GLY 87 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.76 3b9iA1 GLY 87 HA3 -0.08 0.13 0.53 -0.51 4.01 4.08 3b9iA1 THR 88 H -0.11 0.22 0.19 -0.55 8.28 8.03 3b9iA1 THR 88 HA 0.04 0.14 0.88 -0.75 4.39 4.70 3b9iA1 THR 88 HB -0.06 0.07 0.15 -0.04 4.32 4.44 3b9iA1 THR 88 HG23 -0.01 0.00 -0.11 -0.04 1.22 1.06 3b9iA1 TYR 89 H 0.22 0.69 0.44 -0.55 8.29 9.09 3b9iA1 TYR 89 HA 0.05 0.22 1.20 -0.75 4.56 5.28 3b9iA1 TYR 89 HB2 0.07 0.04 0.09 -0.04 3.06 3.21 3b9iA1 TYR 89 HB3 0.09 -0.03 -0.13 -0.04 2.98 2.87 3b9iA1 TYR 89 HD2 0.02 0.03 -0.29 -0.04 7.15 6.88 3b9iA1 TYR 89 HE2 -0.03 0.01 -0.16 -0.04 6.85 6.63 3b9iA1 LEU 90 H 0.18 0.74 0.34 -0.55 8.37 9.08 3b9iA1 LEU 90 HA 0.17 0.28 1.01 -0.75 4.35 5.06 3b9iA1 LEU 90 HB2 0.09 -0.00 0.03 -0.04 1.64 1.71 3b9iA1 LEU 90 HB3 0.14 -0.01 0.20 -0.04 1.64 1.93 3b9iA1 LEU 90 HG 0.21 -0.03 -0.29 -0.04 1.64 1.49 3b9iA1 LEU 90 HD13 0.11 0.04 -0.13 -0.04 0.93 0.90 3b9iA1 LEU 90 HD23 0.04 -0.01 -0.06 -0.04 0.89 0.82 3b9iA1 ILE 91 H 0.28 0.47 0.23 -0.55 8.25 8.68 3b9iA1 ILE 91 HA 0.23 0.24 1.01 -0.75 4.18 4.91 3b9iA1 ILE 91 HB 0.20 -0.10 0.19 -0.04 1.89 2.14 3b9iA1 ILE 91 HG12 0.07 0.01 -0.03 -0.04 1.49 1.50 3b9iA1 ILE 91 HG13 0.19 -0.04 -0.06 -0.04 1.21 1.26 3b9iA1 ILE 91 HG23 0.02 0.01 -0.13 -0.04 0.93 0.80 3b9iA1 ILE 91 HD13 -0.14 -0.00 -0.08 -0.04 0.88 0.61 3b9iA1 TYR 92 H 0.07 0.55 0.31 -0.55 8.29 8.67 3b9iA1 TYR 92 HA 0.13 0.41 0.94 -0.75 4.56 5.29 3b9iA1 TYR 92 HB2 0.17 -0.03 0.09 -0.04 3.06 3.24 3b9iA1 TYR 92 HB3 0.15 0.01 -0.22 -0.04 2.98 2.88 3b9iA1 TYR 92 HD2 0.30 0.05 -0.23 -0.04 7.15 7.22 3b9iA1 TYR 92 HE2 0.26 0.01 -0.28 -0.04 6.85 6.80 3b9iA1 GLY 93 H 0.25 0.30 0.27 -0.55 8.43 8.70 3b9iA1 GLY 93 HA2 -0.15 -0.02 0.22 -0.51 4.01 3.56 3b9iA1 GLY 93 HA3 0.02 0.14 0.87 -0.51 4.01 4.53 3b9iA1 GLN 94 H -0.69 0.57 0.36 -0.55 8.47 8.17 3b9iA1 GLN 94 HA -0.05 0.25 0.84 -0.75 4.36 4.64 3b9iA1 GLN 94 HB2 -0.42 -0.02 0.13 -0.04 2.15 1.80 3b9iA1 GLN 94 HB3 -0.03 0.01 -0.11 -0.04 2.02 1.85 3b9iA1 GLN 94 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 3b9iA1 GLN 94 HG3 -0.03 -0.05 -0.29 -0.04 2.39 1.98 3b9iA1 GLN 94 HE21 0.13 -0.02 -0.05 -0.04 6.97 6.99 3b9iA1 GLN 94 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 3b9iA1 VAL 95 H 0.07 0.85 0.27 -0.55 8.24 8.89 3b9iA1 VAL 95 HA 0.16 0.09 0.93 -0.75 4.13 4.55 3b9iA1 VAL 95 HB 0.18 0.03 0.11 -0.04 2.12 2.41 3b9iA1 VAL 95 HG13 0.29 -0.01 -0.24 -0.04 0.97 0.97 3b9iA1 VAL 95 HG23 0.25 -0.01 -0.15 -0.04 0.95 0.99 3b9iA1 ILE 96 H 0.09 0.22 0.07 -0.55 8.25 8.08 3b9iA1 ILE 96 HA 0.05 0.09 0.79 -0.75 4.18 4.36 3b9iA1 ILE 96 HB 0.04 0.09 0.12 -0.04 1.89 2.09 3b9iA1 ILE 96 HG12 0.07 -0.01 -0.24 -0.04 1.49 1.27 3b9iA1 ILE 96 HG13 0.06 0.07 -0.12 -0.04 1.21 1.18 3b9iA1 ILE 96 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 3b9iA1 ILE 96 HD13 0.07 -0.02 -0.19 -0.04 0.88 0.70 3b9iA1 PRO 97 HA -0.21 0.17 0.53 -0.51 4.44 4.42 3b9iA1 PRO 97 HB2 -0.35 0.21 -0.05 -0.04 2.28 2.05 3b9iA1 PRO 97 HB3 -1.83 -0.07 -0.04 -0.04 2.02 0.04 3b9iA1 PRO 97 HG2 -0.13 0.08 -0.32 -0.04 2.03 1.61 3b9iA1 PRO 97 HG3 -0.30 -0.07 -0.75 -0.04 2.03 0.88 3b9iA1 PRO 97 HD2 -0.03 -0.02 0.00 -0.04 3.68 3.60 3b9iA1 PRO 97 HD3 -0.02 0.29 -0.10 -0.04 3.65 3.78 3b9iA1 VAL 98 H 0.01 0.88 0.29 -0.55 8.24 8.88 3b9iA1 VAL 98 HA 0.04 -0.02 0.58 -0.75 4.13 3.98 3b9iA1 VAL 98 HB 0.10 -0.01 0.07 -0.04 2.12 2.24 3b9iA1 VAL 98 HG13 0.12 0.03 -0.12 -0.04 0.97 0.96 3b9iA1 VAL 98 HG23 0.05 0.02 -0.22 -0.04 0.95 0.75 3b9iA1 ASP 99 H 0.10 0.07 0.11 -0.55 8.40 8.12 3b9iA1 ASP 99 HA -0.06 0.14 0.44 -0.75 4.63 4.40 3b9iA1 ASP 99 HB2 0.01 0.06 0.15 -0.04 2.71 2.89 3b9iA1 ASP 99 HB3 -0.15 -0.05 0.09 -0.04 2.70 2.55 3b9iA1 LYS 100 H -0.15 0.21 0.22 -0.55 8.42 8.14 3b9iA1 LYS 100 HA -0.58 0.12 0.27 -0.75 4.32 3.38 3b9iA1 LYS 100 HB2 -0.21 0.11 0.14 -0.04 1.87 1.87 3b9iA1 LYS 100 HB3 -0.18 -0.04 0.09 -0.04 1.79 1.62 3b9iA1 LYS 100 HG2 -0.32 0.03 -0.02 -0.04 1.46 1.12 3b9iA1 LYS 100 HG3 -0.80 0.01 0.07 -0.04 1.46 0.70 3b9iA1 LYS 100 HD2 -0.00 0.03 -0.03 -0.04 1.69 1.64 3b9iA1 LYS 100 HD3 -0.09 -0.03 -0.04 -0.04 1.68 1.48 3b9iA1 LYS 100 HE2 -0.11 0.06 -0.01 -0.04 2.99 2.89 3b9iA1 LYS 100 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3b9iA1 LYS 101 H -0.28 0.04 -0.22 -0.55 8.42 7.41 3b9iA1 LYS 101 HA -0.18 0.11 0.38 -0.75 4.32 3.87 3b9iA1 LYS 101 HB2 -0.22 0.03 0.07 -0.04 1.87 1.70 3b9iA1 LYS 101 HB3 -0.25 -0.03 0.08 -0.04 1.79 1.55 3b9iA1 LYS 101 HG2 -0.75 -0.08 -0.07 -0.04 1.46 0.52 3b9iA1 LYS 101 HG3 -1.04 0.08 -0.33 -0.04 1.46 0.13 3b9iA1 LYS 101 HD2 -0.56 0.00 -0.06 -0.04 1.69 1.04 3b9iA1 LYS 101 HD3 -0.26 0.01 -0.03 -0.04 1.68 1.36 3b9iA1 LYS 101 HE2 -0.18 0.01 -0.00 -0.04 2.99 2.77 3b9iA1 LYS 101 HE3 -0.31 -0.04 -0.01 -0.04 2.99 2.60 3b9iA1 TYR 102 H -0.21 0.38 -0.50 -0.55 8.29 7.40 3b9iA1 TYR 102 HA -0.06 0.12 0.60 -0.75 4.56 4.47 3b9iA1 TYR 102 HB2 -0.07 0.18 -0.03 -0.04 3.06 3.10 3b9iA1 TYR 102 HB3 -0.04 -0.04 0.08 -0.04 2.98 2.94 3b9iA1 TYR 102 HD2 -0.04 0.03 -0.04 -0.04 7.15 7.06 3b9iA1 TYR 102 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.76 3b9iA1 ILE 103 H -0.15 0.43 -0.24 -0.55 8.25 7.74 3b9iA1 ILE 103 HA 0.01 0.06 0.81 -0.75 4.18 4.30 3b9iA1 ILE 103 HB -0.55 0.10 0.21 -0.04 1.89 1.60 3b9iA1 ILE 103 HG12 -0.27 0.10 -0.18 -0.04 1.49 1.10 3b9iA1 ILE 103 HG13 -0.11 -0.04 -0.05 -0.04 1.21 0.97 3b9iA1 ILE 103 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.78 3b9iA1 ILE 103 HD13 0.13 0.01 -0.25 -0.04 0.88 0.73 3b9iA1 LYS 104 H 0.01 0.14 0.02 -0.55 8.42 8.04 3b9iA1 LYS 104 HA -0.03 0.25 0.36 -0.75 4.32 4.15 3b9iA1 LYS 104 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 3b9iA1 LYS 104 HB3 0.00 -0.02 0.15 -0.04 1.79 1.89 3b9iA1 LYS 104 HG2 0.02 0.01 -0.28 -0.04 1.46 1.17 3b9iA1 LYS 104 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 3b9iA1 LYS 104 HD2 -0.00 -0.06 -0.02 -0.04 1.69 1.57 3b9iA1 LYS 104 HD3 -0.02 0.13 -0.18 -0.04 1.68 1.57 3b9iA1 LYS 104 HE2 0.05 0.01 0.01 -0.04 2.99 3.03 3b9iA1 LYS 104 HE3 0.02 -0.08 -0.00 -0.04 2.99 2.89 3b9iA1 ASP 105 H 0.03 0.10 -0.31 -0.55 8.40 7.67 3b9iA1 ASP 105 HA 0.03 0.24 0.78 -0.75 4.63 4.92 3b9iA1 ASP 105 HB2 0.06 -0.12 0.16 -0.04 2.71 2.76 3b9iA1 ASP 105 HB3 0.04 0.06 -0.01 -0.04 2.70 2.76 3b9iA1 ASN 106 H 0.06 0.13 0.05 -0.55 8.53 8.22 3b9iA1 ASN 106 HA 0.07 0.31 0.84 -0.75 4.76 5.22 3b9iA1 ASN 106 HB2 0.05 0.01 0.17 -0.04 2.88 3.07 3b9iA1 ASN 106 HB3 0.04 0.05 -0.01 -0.04 2.79 2.82 3b9iA1 ASN 106 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 3b9iA1 ASN 106 HD22 0.06 0.03 -0.13 -0.04 7.74 7.66 3b9iA1 ALA 107 H 0.15 0.05 -0.39 -0.55 8.40 7.66 3b9iA1 ALA 107 HA 0.14 0.15 0.64 -0.75 4.34 4.51 3b9iA1 ALA 107 HB3 0.25 -0.00 0.01 -0.04 1.41 1.63 3b9iA1 PRO 108 HA 0.09 0.07 0.50 -0.51 4.44 4.59 3b9iA1 PRO 108 HB2 -0.00 0.03 -0.14 -0.04 2.28 2.13 3b9iA1 PRO 108 HB3 0.04 0.04 0.05 -0.04 2.02 2.11 3b9iA1 PRO 108 HG2 0.05 -0.02 0.05 -0.04 2.03 2.07 3b9iA1 PRO 108 HG3 0.04 0.05 0.06 -0.04 2.03 2.13 3b9iA1 PRO 108 HD2 0.11 0.02 0.23 -0.04 3.68 4.01 3b9iA1 PRO 108 HD3 0.09 0.31 0.27 -0.04 3.65 4.27 3b9iA1 PHE 109 H -0.35 0.17 0.20 -0.55 8.34 7.81 3b9iA1 PHE 109 HA -0.36 0.04 0.69 -0.75 4.62 4.24 3b9iA1 PHE 109 HB2 -2.38 0.05 0.21 -0.04 3.15 0.98 3b9iA1 PHE 109 HB3 -0.82 0.14 0.42 -0.04 3.06 2.76 3b9iA1 PHE 109 HD2 -0.22 -0.06 0.04 -0.04 7.28 7.00 3b9iA1 PHE 109 HE2 -0.04 0.09 -0.15 -0.04 7.38 7.24 3b9iA1 PHE 109 HZ -0.01 0.03 -0.24 -0.04 7.32 7.06 3b9iA1 VAL 110 H -0.04 0.14 0.26 -0.55 8.24 8.04 3b9iA1 VAL 110 HA -0.31 0.40 1.20 -0.75 4.13 4.65 3b9iA1 VAL 110 HB -0.03 -0.11 0.06 -0.04 2.12 2.00 3b9iA1 VAL 110 HG13 -0.09 0.02 -0.15 -0.04 0.97 0.71 3b9iA1 VAL 110 HG23 -0.05 0.02 -0.30 -0.04 0.95 0.58 3b9iA1 VAL 111 H -0.25 0.77 0.38 -0.55 8.24 8.59 3b9iA1 VAL 111 HA -0.08 0.24 1.04 -0.75 4.13 4.57 3b9iA1 VAL 111 HB -0.20 -0.01 0.07 -0.04 2.12 1.94 3b9iA1 VAL 111 HG13 -0.14 -0.01 -0.21 -0.04 0.97 0.57 3b9iA1 VAL 111 HG23 -0.12 -0.01 -0.21 -0.04 0.95 0.56 3b9iA1 GLN 112 H -0.20 0.70 0.38 -0.55 8.47 8.80 3b9iA1 GLN 112 HA -0.21 0.34 1.16 -0.75 4.36 4.89 3b9iA1 GLN 112 HB2 -0.06 -0.04 0.07 -0.04 2.15 2.08 3b9iA1 GLN 112 HB3 -0.35 0.03 -0.01 -0.04 2.02 1.65 3b9iA1 GLN 112 HG2 -0.16 0.00 0.01 -0.04 2.40 2.21 3b9iA1 GLN 112 HG3 -0.10 -0.06 -0.31 -0.04 2.39 1.87 3b9iA1 GLN 112 HE21 -0.07 0.00 -0.08 -0.04 6.97 6.78 3b9iA1 GLN 112 HE22 -0.12 -0.01 -0.09 -0.04 7.69 7.42 3b9iA1 ILE 113 H -0.29 0.46 0.31 -0.55 8.25 8.19 3b9iA1 ILE 113 HA -0.33 0.23 1.04 -0.75 4.18 4.36 3b9iA1 ILE 113 HB -0.31 -0.09 0.14 -0.04 1.89 1.60 3b9iA1 ILE 113 HG12 -0.27 0.04 -0.11 -0.04 1.49 1.11 3b9iA1 ILE 113 HG13 -0.23 -0.04 -0.21 -0.04 1.21 0.69 3b9iA1 ILE 113 HG23 -0.30 0.01 -0.17 -0.04 0.93 0.43 3b9iA1 ILE 113 HD13 -0.12 -0.00 -0.12 -0.04 0.88 0.60 3b9iA1 TYR 114 H -0.40 0.76 0.36 -0.55 8.29 8.46 3b9iA1 TYR 114 HA -0.36 0.12 1.00 -0.75 4.56 4.56 3b9iA1 TYR 114 HB2 -1.62 0.01 0.03 -0.04 3.06 1.43 3b9iA1 TYR 114 HB3 -0.79 0.18 -0.17 -0.04 2.98 2.15 3b9iA1 TYR 114 HD2 -0.25 0.04 -0.40 -0.04 7.15 6.49 3b9iA1 TYR 114 HE2 -0.09 0.02 -0.22 -0.04 6.85 6.52 3b9iA1 LYS 115 H -0.17 0.71 0.23 -0.55 8.42 8.63 3b9iA1 LYS 115 HA -0.13 0.37 0.87 -0.75 4.32 4.69 3b9iA1 LYS 115 HB2 -0.17 -0.00 0.01 -0.04 1.87 1.67 3b9iA1 LYS 115 HB3 -0.11 -0.01 0.12 -0.04 1.79 1.75 3b9iA1 LYS 115 HG2 -0.03 -0.05 -0.21 -0.04 1.46 1.14 3b9iA1 LYS 115 HG3 -0.06 -0.02 -0.01 -0.04 1.46 1.34 3b9iA1 LYS 115 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 3b9iA1 LYS 115 HD3 -0.05 0.02 -0.04 -0.04 1.68 1.58 3b9iA1 LYS 115 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 3b9iA1 LYS 115 HE3 -0.00 -0.05 -0.03 -0.04 2.99 2.86 3b9iA1 LYS 116 H 0.03 0.52 0.27 -0.55 8.42 8.67 3b9iA1 LYS 116 HA 0.11 0.03 0.37 -0.75 4.32 4.07 3b9iA1 LYS 116 HB2 0.02 0.11 -0.02 -0.04 1.87 1.94 3b9iA1 LYS 116 HB3 0.03 -0.13 0.30 -0.04 1.79 1.96 3b9iA1 LYS 116 HG2 0.03 0.06 0.12 -0.04 1.46 1.63 3b9iA1 LYS 116 HG3 0.02 -0.22 0.18 -0.04 1.46 1.40 3b9iA1 LYS 116 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 3b9iA1 LYS 116 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 3b9iA1 LYS 116 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3b9iA1 LYS 116 HE3 0.01 0.11 -0.15 -0.04 2.99 2.92 3b9iA1 ASN 117 H 0.05 0.10 0.19 -0.55 8.53 8.33 3b9iA1 ASN 117 HA 0.15 0.25 0.90 -0.75 4.76 5.31 3b9iA1 ASN 117 HB2 0.04 -0.01 0.10 -0.04 2.88 2.97 3b9iA1 ASN 117 HB3 0.06 0.00 0.18 -0.04 2.79 2.99 3b9iA1 ASN 117 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 3b9iA1 ASN 117 HD22 0.02 -0.01 0.01 -0.04 7.74 7.72 3b9iA1 ASP 118 H 0.05 0.63 -0.09 -0.55 8.40 8.44 3b9iA1 ASP 118 HA 0.00 0.14 0.91 -0.75 4.63 4.93 3b9iA1 ASP 118 HB2 -0.06 0.03 0.04 -0.04 2.71 2.67 3b9iA1 ASP 118 HB3 -0.06 0.04 0.02 -0.04 2.70 2.66 3b9iA1 VAL 119 H -0.19 0.14 0.10 -0.55 8.24 7.74 3b9iA1 VAL 119 HA -0.91 0.10 0.61 -0.75 4.13 3.17 3b9iA1 VAL 119 HB -0.24 -0.00 0.08 -0.04 2.12 1.92 3b9iA1 VAL 119 HG13 -0.37 -0.01 -0.26 -0.04 0.97 0.28 3b9iA1 VAL 119 HG23 -0.40 0.01 -0.04 -0.04 0.95 0.47 3b9iA1 LEU 120 H -0.44 0.70 0.47 -0.55 8.37 8.56 3b9iA1 LEU 120 HA -0.23 0.09 0.67 -0.75 4.35 4.13 3b9iA1 LEU 120 HB2 -0.44 0.11 0.01 -0.04 1.64 1.28 3b9iA1 LEU 120 HB3 -0.73 -0.03 -0.09 -0.04 1.64 0.75 3b9iA1 LEU 120 HG -0.30 -0.03 -0.13 -0.04 1.64 1.14 3b9iA1 LEU 120 HD13 -0.61 -0.01 -0.16 -0.04 0.93 0.12 3b9iA1 LEU 120 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.61 3b9iA1 GLN 121 H -0.30 0.30 0.23 -0.55 8.47 8.15 3b9iA1 GLN 121 HA -0.11 0.13 0.38 -0.75 4.36 4.00 3b9iA1 GLN 121 HB2 -0.05 0.04 0.02 -0.04 2.15 2.13 3b9iA1 GLN 121 HB3 0.00 0.17 0.02 -0.04 2.02 2.17 3b9iA1 GLN 121 HG2 -0.17 -0.05 -0.15 -0.04 2.40 1.99 3b9iA1 GLN 121 HG3 -0.14 -0.09 -0.10 -0.04 2.39 2.02 3b9iA1 GLN 121 HE21 0.11 0.24 0.01 -0.04 6.97 7.28 3b9iA1 GLN 121 HE22 0.17 0.04 -0.08 -0.04 7.69 7.78 3b9iA1 THR 122 H -0.10 0.27 0.16 -0.55 8.28 8.07 3b9iA1 THR 122 HA -0.15 0.19 1.00 -0.75 4.39 4.67 3b9iA1 THR 122 HB -0.09 -0.00 0.12 -0.04 4.32 4.30 3b9iA1 THR 122 HG23 -0.09 -0.00 -0.15 -0.04 1.22 0.95 3b9iA1 LEU 123 H -0.14 0.83 0.40 -0.55 8.37 8.92 3b9iA1 LEU 123 HA -0.08 0.18 1.02 -0.75 4.35 4.71 3b9iA1 LEU 123 HB2 -0.14 -0.05 0.06 -0.04 1.64 1.47 3b9iA1 LEU 123 HB3 -0.08 0.03 0.05 -0.04 1.64 1.60 3b9iA1 LEU 123 HG -0.09 -0.07 -0.31 -0.04 1.64 1.12 3b9iA1 LEU 123 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.78 3b9iA1 LEU 123 HD23 -0.03 0.06 -0.08 -0.04 0.89 0.79 3b9iA1 MET 124 H -0.08 0.29 0.20 -0.55 8.47 8.33 3b9iA1 MET 124 HA -0.23 0.25 0.82 -0.75 4.52 4.61 3b9iA1 MET 124 HB2 -0.07 0.00 0.03 -0.04 2.15 2.08 3b9iA1 MET 124 HB3 -0.12 0.04 0.08 -0.04 2.03 2.00 3b9iA1 MET 124 HG2 -0.07 -0.09 -0.12 -0.04 2.63 2.31 3b9iA1 MET 124 HG3 -0.04 0.00 0.02 -0.04 2.56 2.50 3b9iA1 MET 124 HE3 -0.04 -0.00 -0.08 -0.04 2.10 1.93 3b9iA1 ASN 125 H -0.02 0.27 0.23 -0.55 8.53 8.46 3b9iA1 ASN 125 HA 0.02 0.17 0.31 -0.75 4.76 4.50 3b9iA1 ASN 125 HB2 0.06 -0.07 0.18 -0.04 2.88 3.00 3b9iA1 ASN 125 HB3 0.04 0.11 0.10 -0.04 2.79 3.00 3b9iA1 ASN 125 HD21 0.14 0.38 -0.33 -0.04 7.03 7.19 3b9iA1 ASN 125 HD22 0.07 0.00 -0.08 -0.04 7.74 7.70 3b9iA1 ASP 126 H 0.07 0.20 0.06 -0.55 8.40 8.18 3b9iA1 ASP 126 HA 0.14 0.11 0.48 -0.75 4.63 4.62 3b9iA1 ASP 126 HB2 0.07 0.00 0.10 -0.04 2.71 2.85 3b9iA1 ASP 126 HB3 0.08 0.00 0.20 -0.04 2.70 2.94 3b9iA1 PHE 127 H -0.12 0.46 0.03 -0.55 8.34 8.16 3b9iA1 PHE 127 HA -0.55 0.03 0.31 -0.75 4.62 3.66 3b9iA1 PHE 127 HB2 -0.13 0.02 -0.05 -0.04 3.15 2.95 3b9iA1 PHE 127 HB3 -0.26 0.12 0.17 -0.04 3.06 3.05 3b9iA1 PHE 127 HD2 -0.23 0.02 -0.04 -0.04 7.28 6.98 3b9iA1 PHE 127 HE2 -0.39 -0.02 0.02 -0.04 7.38 6.94 3b9iA1 PHE 127 HZ -0.40 0.26 -0.01 -0.04 7.32 7.13 3b9iA1 GLN 128 H 0.07 0.07 -0.21 -0.55 8.47 7.86 3b9iA1 GLN 128 HA 0.01 0.16 0.82 -0.75 4.36 4.61 3b9iA1 GLN 128 HB2 0.06 -0.02 -0.05 -0.04 2.15 2.09 3b9iA1 GLN 128 HB3 0.04 -0.01 0.09 -0.04 2.02 2.10 3b9iA1 GLN 128 HG2 0.06 0.02 -0.30 -0.04 2.40 2.14 3b9iA1 GLN 128 HG3 0.04 -0.04 -0.03 -0.04 2.39 2.32 3b9iA1 GLN 128 HE21 0.01 -0.10 0.04 -0.04 6.97 6.88 3b9iA1 GLN 128 HE22 0.04 0.15 0.01 -0.04 7.69 7.85 3b9iA1 ILE 129 H 0.03 0.07 0.11 -0.55 8.25 7.92 3b9iA1 ILE 129 HA 0.07 0.15 0.48 -0.75 4.18 4.13 3b9iA1 ILE 129 HB 0.05 -0.05 0.11 -0.04 1.89 1.96 3b9iA1 ILE 129 HG12 0.04 0.04 0.05 -0.04 1.49 1.57 3b9iA1 ILE 129 HG13 0.03 -0.04 0.10 -0.04 1.21 1.25 3b9iA1 ILE 129 HG23 0.06 -0.00 -0.24 -0.04 0.93 0.71 3b9iA1 ILE 129 HD13 0.04 -0.00 -0.00 -0.04 0.88 0.88 3b9iA1 LEU 130 H 0.13 0.54 0.23 -0.55 8.37 8.73 3b9iA1 LEU 130 HA 0.08 0.22 0.90 -0.75 4.35 4.80 3b9iA1 LEU 130 HB2 0.26 0.08 -0.05 -0.04 1.64 1.90 3b9iA1 LEU 130 HB3 0.16 -0.09 0.20 -0.04 1.64 1.86 3b9iA1 LEU 130 HG -0.00 0.07 -0.26 -0.04 1.64 1.41 3b9iA1 LEU 130 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 3b9iA1 LEU 130 HD23 -0.23 -0.04 -0.14 -0.04 0.89 0.43 3b9iA1 PRO 131 HA 0.03 0.27 0.97 -0.51 4.44 5.20 3b9iA1 PRO 131 HB2 0.05 0.01 -0.00 -0.04 2.28 2.30 3b9iA1 PRO 131 HB3 0.07 0.03 0.13 -0.04 2.02 2.22 3b9iA1 PRO 131 HG2 0.05 0.02 0.06 -0.04 2.03 2.11 3b9iA1 PRO 131 HG3 0.06 0.01 0.01 -0.04 2.03 2.07 3b9iA1 PRO 131 HD2 0.05 0.08 0.25 -0.04 3.68 4.01 3b9iA1 PRO 131 HD3 0.06 0.26 -0.01 -0.04 3.65 3.92 3b9iA1 ILE 132 H 0.05 0.48 0.23 -0.55 8.25 8.46 3b9iA1 ILE 132 HA 0.02 0.19 0.81 -0.75 4.18 4.44 3b9iA1 ILE 132 HB -0.04 -0.05 -0.11 -0.04 1.89 1.65 3b9iA1 ILE 132 HG12 0.03 -0.02 -0.28 -0.04 1.49 1.18 3b9iA1 ILE 132 HG13 0.04 0.00 -0.66 -0.04 1.21 0.55 3b9iA1 ILE 132 HG23 -0.01 0.02 -0.34 -0.04 0.93 0.57 3b9iA1 ILE 132 HD13 -0.03 -0.00 -0.20 -0.04 0.88 0.61 3b9iA1 GLY 133 H 0.05 0.11 0.08 -0.55 8.43 8.12 3b9iA1 GLY 133 HA2 0.13 -0.07 0.18 -0.51 4.01 3.74 3b9iA1 GLY 133 HA3 0.15 0.42 0.43 -0.51 4.01 4.50 3b9iA1 GLY 134 H 0.24 0.50 0.41 -0.55 8.43 9.04 3b9iA1 GLY 134 HA2 0.04 0.03 0.37 -0.51 4.01 3.93 3b9iA1 GLY 134 HA3 -0.04 0.11 0.52 -0.51 4.01 4.10 3b9iA1 VAL 135 H -0.20 0.15 0.18 -0.55 8.24 7.82 3b9iA1 VAL 135 HA -0.00 0.29 0.95 -0.75 4.13 4.62 3b9iA1 VAL 135 HB -0.13 -0.02 0.19 -0.04 2.12 2.12 3b9iA1 VAL 135 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.76 3b9iA1 VAL 135 HG23 -0.02 -0.00 -0.01 -0.04 0.95 0.89 3b9iA1 TYR 136 H 0.14 0.68 0.43 -0.55 8.29 8.99 3b9iA1 TYR 136 HA 0.02 0.13 0.79 -0.75 4.56 4.75 3b9iA1 TYR 136 HB2 0.03 -0.03 -0.00 -0.04 3.06 3.01 3b9iA1 TYR 136 HB3 0.00 0.02 -0.05 -0.04 2.98 2.91 3b9iA1 TYR 136 HD2 0.01 0.02 -0.10 -0.04 7.15 7.03 3b9iA1 TYR 136 HE2 -0.02 -0.01 -0.22 -0.04 6.85 6.56 3b9iA1 GLU 137 H 0.12 0.18 0.13 -0.55 8.60 8.49 3b9iA1 GLU 137 HA 0.05 0.14 0.75 -0.75 4.29 4.47 3b9iA1 GLU 137 HB2 0.04 -0.02 0.13 -0.04 2.09 2.20 3b9iA1 GLU 137 HB3 0.06 -0.01 0.19 -0.04 1.99 2.19 3b9iA1 GLU 137 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 3b9iA1 GLU 137 HG3 -0.08 0.08 -0.07 -0.04 2.34 2.22 3b9iA1 LEU 138 H 0.11 0.60 0.40 -0.55 8.37 8.92 3b9iA1 LEU 138 HA -0.01 0.17 0.92 -0.75 4.35 4.67 3b9iA1 LEU 138 HB2 -0.15 0.04 -0.00 -0.04 1.64 1.48 3b9iA1 LEU 138 HB3 -0.14 -0.03 0.03 -0.04 1.64 1.45 3b9iA1 LEU 138 HG 0.09 0.06 -0.28 -0.04 1.64 1.47 3b9iA1 LEU 138 HD13 -0.30 -0.01 -0.13 -0.04 0.93 0.46 3b9iA1 LEU 138 HD23 -0.03 0.03 -0.23 -0.04 0.89 0.63 3b9iA1 HIS 139 H 0.05 0.17 0.14 -0.55 8.41 8.23 3b9iA1 HIS 139 HA 0.04 0.09 0.94 -0.75 4.63 4.95 3b9iA1 HIS 139 HB2 0.00 -0.01 0.02 -0.04 3.26 3.24 3b9iA1 HIS 139 HB3 0.01 0.08 0.04 -0.04 3.20 3.28 3b9iA1 HIS 139 HD2 0.02 -0.02 0.01 -0.04 6.97 6.94 3b9iA1 HIS 139 HE1 0.02 0.02 -0.10 -0.04 7.75 7.64 3b9iA1 ALA 140 H 0.11 0.06 0.08 -0.55 8.40 8.10 3b9iA1 ALA 140 HA 0.02 0.08 -0.03 -0.75 4.34 3.66 3b9iA1 ALA 140 HB3 0.04 -0.00 0.08 -0.04 1.41 1.49 3b9iA1 GLY 141 H -0.01 0.90 0.33 -0.55 8.43 9.11 3b9iA1 GLY 141 HA2 -0.01 -0.02 0.34 -0.51 4.01 3.81 3b9iA1 GLY 141 HA3 0.01 0.09 0.61 -0.51 4.01 4.20 3b9iA1 ASP 142 H -0.00 0.54 -0.12 -0.55 8.40 8.27 3b9iA1 ASP 142 HA 0.00 0.02 0.50 -0.75 4.63 4.40 3b9iA1 ASP 142 HB2 -0.05 0.05 0.13 -0.04 2.71 2.79 3b9iA1 ASP 142 HB3 -0.04 0.01 -0.05 -0.04 2.70 2.57 3b9iA1 ASN 143 H 0.02 0.05 0.29 -0.55 8.53 8.35 3b9iA1 ASN 143 HA 0.00 0.29 1.18 -0.75 4.76 5.48 3b9iA1 ASN 143 HB2 0.13 -0.13 0.19 -0.04 2.88 3.02 3b9iA1 ASN 143 HB3 0.13 0.08 0.02 -0.04 2.79 2.98 3b9iA1 ASN 143 HD21 -0.00 0.04 0.01 -0.04 7.03 7.04 3b9iA1 ASN 143 HD22 0.03 -0.09 0.07 -0.04 7.74 7.71 3b9iA1 ILE 144 H 0.02 0.63 0.33 -0.55 8.25 8.67 3b9iA1 ILE 144 HA -0.13 0.47 1.07 -0.75 4.18 4.83 3b9iA1 ILE 144 HB -0.02 -0.07 0.06 -0.04 1.89 1.82 3b9iA1 ILE 144 HG12 -0.10 -0.08 -0.39 -0.04 1.49 0.87 3b9iA1 ILE 144 HG13 -0.13 -0.02 -0.14 -0.04 1.21 0.87 3b9iA1 ILE 144 HG23 -0.13 0.03 -0.02 -0.04 0.93 0.76 3b9iA1 ILE 144 HD13 -0.14 0.04 -0.06 -0.04 0.88 0.68 3b9iA1 TYR 145 H -0.36 0.49 0.31 -0.55 8.29 8.18 3b9iA1 TYR 145 HA -0.13 0.13 0.54 -0.75 4.56 4.34 3b9iA1 TYR 145 HB2 -0.13 0.07 0.06 -0.04 3.06 3.01 3b9iA1 TYR 145 HB3 -0.06 0.02 -0.02 -0.04 2.98 2.88 3b9iA1 TYR 145 HD2 -0.14 0.04 -0.43 -0.04 7.15 6.58 3b9iA1 TYR 145 HE2 -0.35 -0.01 -0.15 -0.04 6.85 6.30 3b9iA1 LEU 146 H -0.34 0.21 0.16 -0.55 8.37 7.85 3b9iA1 LEU 146 HA -0.43 0.27 1.01 -0.75 4.35 4.44 3b9iA1 LEU 146 HB2 -1.20 0.00 0.09 -0.04 1.64 0.49 3b9iA1 LEU 146 HB3 -1.09 0.01 -0.08 -0.04 1.64 0.43 3b9iA1 LEU 146 HG -0.56 0.05 -0.09 -0.04 1.64 1.00 3b9iA1 LEU 146 HD13 -0.81 0.00 -0.21 -0.04 0.93 -0.14 3b9iA1 LEU 146 HD23 -1.16 0.00 -0.12 -0.04 0.89 -0.43 3b9iA1 LYS 147 H -0.35 0.72 0.39 -0.55 8.42 8.63 3b9iA1 LYS 147 HA -0.32 0.15 0.84 -0.75 4.32 4.23 3b9iA1 LYS 147 HB2 0.07 -0.01 -0.09 -0.04 1.87 1.80 3b9iA1 LYS 147 HB3 0.01 -0.04 -0.07 -0.04 1.79 1.65 3b9iA1 LYS 147 HG2 -0.06 0.02 0.02 -0.04 1.46 1.40 3b9iA1 LYS 147 HG3 -0.08 0.04 -0.02 -0.04 1.46 1.36 3b9iA1 LYS 147 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.55 3b9iA1 LYS 147 HD3 -0.01 0.01 -0.09 -0.04 1.68 1.56 3b9iA1 LYS 147 HE2 -0.11 -0.00 -0.05 -0.04 2.99 2.79 3b9iA1 LYS 147 HE3 -0.19 0.01 -0.08 -0.04 2.99 2.68 3b9iA1 PHE 148 H -0.13 0.18 0.08 -0.55 8.34 7.92 3b9iA1 PHE 148 HA -0.05 0.32 1.05 -0.75 4.62 5.18 3b9iA1 PHE 148 HB2 0.02 -0.09 -0.17 -0.04 3.15 2.87 3b9iA1 PHE 148 HB3 0.06 0.04 -0.12 -0.04 3.06 3.00 3b9iA1 PHE 148 HD2 -0.00 0.02 -0.06 -0.04 7.28 7.20 3b9iA1 PHE 148 HE2 0.03 0.03 -0.11 -0.04 7.38 7.29 3b9iA1 PHE 148 HZ -0.03 0.02 -0.12 -0.04 7.32 7.15 3b9iA1 ASN 149 H 0.12 0.63 0.32 -0.55 8.53 9.05 3b9iA1 ASN 149 HA 0.07 0.04 0.41 -0.75 4.76 4.53 3b9iA1 ASN 149 HB2 0.07 -0.05 0.21 -0.04 2.88 3.07 3b9iA1 ASN 149 HB3 0.23 0.02 0.20 -0.04 2.79 3.20 3b9iA1 ASN 149 HD21 0.12 -0.09 0.03 -0.04 7.03 7.05 3b9iA1 ASN 149 HD22 0.21 0.55 0.06 -0.04 7.74 8.52 3b9iA1 SER 150 H 0.15 0.18 -0.14 -0.55 8.46 8.10 3b9iA1 SER 150 HA -0.01 0.15 0.49 -0.75 4.49 4.37 3b9iA1 SER 150 HB2 -0.15 0.17 0.02 -0.04 3.95 3.95 3b9iA1 SER 150 HB3 -0.88 0.01 0.01 -0.04 3.93 3.03 3b9iA1 LYS 151 H 0.04 0.24 0.10 -0.55 8.42 8.24 3b9iA1 LYS 151 HA -0.09 0.12 0.51 -0.75 4.32 4.10 3b9iA1 LYS 151 HB2 0.04 0.07 0.13 -0.04 1.87 2.07 3b9iA1 LYS 151 HB3 0.21 0.02 0.08 -0.04 1.79 2.06 3b9iA1 LYS 151 HG2 0.04 -0.08 0.07 -0.04 1.46 1.46 3b9iA1 LYS 151 HG3 0.04 0.05 -0.13 -0.04 1.46 1.38 3b9iA1 LYS 151 HD2 0.06 0.01 0.01 -0.04 1.69 1.73 3b9iA1 LYS 151 HD3 0.10 0.04 0.01 -0.04 1.68 1.79 3b9iA1 LYS 151 HE2 0.25 -0.01 0.02 -0.04 2.99 3.21 3b9iA1 LYS 151 HE3 0.11 -0.01 0.03 -0.04 2.99 3.09 3b9iA1 ASP 152 H -0.07 0.03 -0.28 -0.55 8.40 7.53 3b9iA1 ASP 152 HA -0.00 0.18 0.64 -0.75 4.63 4.70 3b9iA1 ASP 152 HB2 -0.07 -0.02 -0.03 -0.04 2.71 2.54 3b9iA1 ASP 152 HB3 0.01 0.06 0.03 -0.04 2.70 2.76 3b9iA1 HIS 153 H -0.08 0.25 -0.28 -0.55 8.41 7.75 3b9iA1 HIS 153 HA 0.14 0.09 0.51 -0.75 4.63 4.61 3b9iA1 HIS 153 HB2 0.20 0.14 0.08 -0.04 3.26 3.64 3b9iA1 HIS 153 HB3 0.21 -0.05 0.05 -0.04 3.20 3.37 3b9iA1 HIS 153 HD2 0.23 0.02 -0.13 -0.04 6.97 7.05 3b9iA1 HIS 153 HE1 0.18 0.09 -0.27 -0.04 7.75 7.71 3b9iA1 ILE 154 H 0.01 0.20 -0.55 -0.55 8.25 7.35 3b9iA1 ILE 154 HA 0.01 0.11 0.35 -0.75 4.18 3.90 3b9iA1 ILE 154 HB -0.18 0.10 0.04 -0.04 1.89 1.81 3b9iA1 ILE 154 HG12 -0.36 -0.06 0.06 -0.04 1.49 1.08 3b9iA1 ILE 154 HG13 -1.52 -0.02 -0.07 -0.04 1.21 -0.43 3b9iA1 ILE 154 HG23 -0.12 -0.00 -0.25 -0.04 0.93 0.52 3b9iA1 ILE 154 HD13 0.00 -0.03 -0.26 -0.04 0.88 0.55 3b9iA1 GLN 155 H 0.01 0.80 0.24 -0.55 8.47 8.97 3b9iA1 GLN 155 HA 0.00 0.06 0.79 -0.75 4.36 4.45 3b9iA1 GLN 155 HB2 0.01 -0.02 -0.13 -0.04 2.15 1.97 3b9iA1 GLN 155 HB3 0.01 0.16 0.01 -0.04 2.02 2.16 3b9iA1 GLN 155 HG2 0.01 -0.00 -0.21 -0.04 2.40 2.16 3b9iA1 GLN 155 HG3 0.01 -0.07 0.01 -0.04 2.39 2.29 3b9iA1 GLN 155 HE21 0.02 -0.04 -0.04 -0.04 6.97 6.87 3b9iA1 GLN 155 HE22 0.02 0.14 -0.04 -0.04 7.69 7.77 3b9iA1 LYS 156 H -0.00 0.18 0.12 -0.55 8.42 8.16 3b9iA1 LYS 156 HA 0.01 0.05 0.18 -0.75 4.32 3.80 3b9iA1 LYS 156 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.89 3b9iA1 LYS 156 HB3 -0.03 -0.00 -0.18 -0.04 1.79 1.54 3b9iA1 LYS 156 HG2 0.02 -0.00 -0.07 -0.04 1.46 1.37 3b9iA1 LYS 156 HG3 0.01 0.07 0.02 -0.04 1.46 1.51 3b9iA1 LYS 156 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3b9iA1 LYS 156 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 3b9iA1 LYS 156 HE2 0.02 0.16 0.02 -0.04 2.99 3.15 3b9iA1 LYS 156 HE3 0.06 -0.04 -0.01 -0.04 2.99 2.96 3b9iA1 THR 157 H -0.01 0.07 -0.13 -0.55 8.28 7.67 3b9iA1 THR 157 HA -0.02 -0.05 0.47 -0.75 4.39 4.03 3b9iA1 THR 157 HB 0.00 0.03 0.07 -0.04 4.32 4.38 3b9iA1 THR 157 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 3b9iA1 ASN 158 H -0.01 0.06 0.24 -0.55 8.53 8.28 3b9iA1 ASN 158 HA 0.06 -0.03 0.33 -0.75 4.76 4.37 3b9iA1 ASN 158 HB2 0.05 0.26 0.00 -0.04 2.88 3.16 3b9iA1 ASN 158 HB3 0.10 -0.02 0.17 -0.04 2.79 3.00 3b9iA1 ASN 158 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 3b9iA1 ASN 158 HD22 0.03 0.06 -0.11 -0.04 7.74 7.68 3b9iA1 THR 159 H 0.03 0.35 -0.40 -0.55 8.28 7.71 3b9iA1 THR 159 HA 0.08 0.31 1.01 -0.75 4.39 5.03 3b9iA1 THR 159 HB 0.06 -0.00 0.14 -0.04 4.32 4.48 3b9iA1 THR 159 HG23 0.27 -0.00 -0.01 -0.04 1.22 1.44 3b9iA1 TYR 160 H -0.11 0.57 0.40 -0.55 8.29 8.60 3b9iA1 TYR 160 HA -0.30 0.23 0.87 -0.75 4.56 4.60 3b9iA1 TYR 160 HB2 -0.12 0.06 0.04 -0.04 3.06 3.01 3b9iA1 TYR 160 HB3 -0.10 -0.05 -0.19 -0.04 2.98 2.59 3b9iA1 TYR 160 HD2 0.09 0.08 -0.25 -0.04 7.15 7.02 3b9iA1 TYR 160 HE2 0.26 0.02 -0.09 -0.04 6.85 6.99 3b9iA1 TRP 161 H -0.30 0.56 0.40 -0.55 7.97 8.09 3b9iA1 TRP 161 HA -0.19 0.10 0.62 -0.75 4.62 4.38 3b9iA1 TRP 161 HB2 -0.08 0.11 0.22 -0.04 3.23 3.44 3b9iA1 TRP 161 HB3 -0.05 0.03 -0.01 -0.04 3.23 3.17 3b9iA1 TRP 161 HD1 0.10 -0.01 -0.29 -0.04 7.22 6.97 3b9iA1 TRP 161 HE1 -0.07 0.45 0.07 -0.04 10.20 10.61 3b9iA1 TRP 161 HE3 0.12 0.02 -0.31 -0.04 7.59 7.38 3b9iA1 TRP 161 HZ2 -0.19 0.08 0.02 -0.04 7.44 7.31 3b9iA1 TRP 161 HZ3 0.33 -0.02 -0.13 -0.04 7.13 7.27 3b9iA1 TRP 161 HH2 0.33 0.03 -0.07 -0.04 7.19 7.43 3b9iA1 GLY 162 H -0.28 0.67 0.37 -0.55 8.43 8.64 3b9iA1 GLY 162 HA2 0.46 0.01 0.31 -0.51 4.01 4.27 3b9iA1 GLY 162 HA3 0.06 0.27 0.60 -0.51 4.01 4.43 3b9iA1 ILE 163 H 0.34 0.24 0.29 -0.55 8.25 8.57 3b9iA1 ILE 163 HA 0.37 0.35 1.02 -0.75 4.18 5.17 3b9iA1 ILE 163 HB 0.36 0.00 -0.14 -0.04 1.89 2.07 3b9iA1 ILE 163 HG12 0.11 -0.01 -0.13 -0.04 1.49 1.43 3b9iA1 ILE 163 HG13 0.20 -0.07 0.03 -0.04 1.21 1.33 3b9iA1 ILE 163 HG23 0.11 -0.00 -0.18 -0.04 0.93 0.82 3b9iA1 ILE 163 HD13 0.06 -0.00 -0.22 -0.04 0.88 0.67 3b9iA1 ILE 164 H 0.33 0.55 0.28 -0.55 8.25 8.87 3b9iA1 ILE 164 HA 0.19 0.22 0.88 -0.75 4.18 4.71 3b9iA1 ILE 164 HB 0.13 -0.01 0.08 -0.04 1.89 2.05 3b9iA1 ILE 164 HG12 0.04 -0.05 -0.20 -0.04 1.49 1.23 3b9iA1 ILE 164 HG13 0.05 0.24 -0.09 -0.04 1.21 1.37 3b9iA1 ILE 164 HG23 0.12 -0.02 0.02 -0.04 0.93 1.01 3b9iA1 ILE 164 HD13 0.03 -0.03 -0.06 -0.04 0.88 0.78 3b9iA1 LEU 165 H 0.05 0.43 0.22 -0.55 8.37 8.52 3b9iA1 LEU 165 HA -0.77 0.06 0.64 -0.75 4.35 3.52 3b9iA1 LEU 165 HB2 -0.22 -0.07 0.12 -0.04 1.64 1.43 3b9iA1 LEU 165 HB3 -0.09 -0.08 0.23 -0.04 1.64 1.66 3b9iA1 LEU 165 HG -0.18 0.09 -0.22 -0.04 1.64 1.29 3b9iA1 LEU 165 HD13 -0.59 0.05 -0.05 -0.04 0.93 0.29 3b9iA1 LEU 165 HD23 -0.09 -0.02 -0.04 -0.04 0.89 0.70 3b9iA1 MET 166 H -0.23 0.73 0.46 -0.55 8.47 8.89 3b9iA1 MET 166 HA -0.04 0.12 0.74 -0.75 4.52 4.59 3b9iA1 MET 166 HB2 -0.06 -0.01 0.03 -0.04 2.15 2.06 3b9iA1 MET 166 HB3 -0.03 0.14 -0.01 -0.04 2.03 2.09 3b9iA1 MET 166 HG2 0.00 0.00 -0.03 -0.04 2.63 2.56 3b9iA1 MET 166 HG3 0.01 -0.00 -0.05 -0.04 2.56 2.47 3b9iA1 MET 166 HE3 -0.01 0.01 -0.07 -0.04 2.10 1.99 3b9iA1 PRO 167 HA -0.02 0.07 0.68 -0.51 4.44 4.65 3b9iA1 PRO 167 HB2 0.01 0.10 0.10 -0.04 2.28 2.45 3b9iA1 PRO 167 HB3 0.01 0.00 0.13 -0.04 2.02 2.12 3b9iA1 PRO 167 HG2 0.01 0.07 0.01 -0.04 2.03 2.09 3b9iA1 PRO 167 HG3 0.01 0.00 0.08 -0.04 2.03 2.08 3b9iA1 PRO 167 HD2 -0.01 0.04 0.20 -0.04 3.68 3.87 3b9iA1 PRO 167 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 3b9iA1 ASP 168 H -0.01 0.05 0.16 -0.55 8.40 8.05 3b9iA1 ASP 168 HA -0.03 0.06 0.51 -0.75 4.63 4.42 3b9iA1 ASP 168 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 3b9iA1 ASP 168 HB3 -0.05 -0.02 0.06 -0.04 2.70 2.65 3b9iA1 LEU 169 H -0.03 0.12 0.03 -0.55 8.37 7.94 3b9iA1 LEU 169 HA 0.04 0.19 0.85 -0.75 4.35 4.67 3b9iA1 LEU 169 HB2 -0.01 -0.03 0.19 -0.04 1.64 1.75 3b9iA1 LEU 169 HB3 0.02 0.02 0.14 -0.04 1.64 1.79 3b9iA1 LEU 169 HG -0.00 0.12 -0.23 -0.04 1.64 1.49 3b9iA1 LEU 169 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3b9iA1 LEU 169 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 3b9iA1 PRO 170 HA -0.16 0.12 0.31 -0.51 4.44 4.20 3b9iA1 PRO 170 HB2 -0.53 0.02 0.02 -0.04 2.28 1.75 3b9iA1 PRO 170 HB3 -0.23 -0.01 0.03 -0.04 2.02 1.77 3b9iA1 PRO 170 HG2 -1.08 0.03 -0.05 -0.04 2.03 0.90 3b9iA1 PRO 170 HG3 -0.25 0.02 -0.02 -0.04 2.03 1.73 3b9iA1 PRO 170 HD2 0.05 0.10 0.03 -0.04 3.68 3.81 3b9iA1 PRO 170 HD3 -0.05 0.11 -0.46 -0.04 3.65 3.22 3b9iA1 PHE 171 H 0.04 0.08 -0.23 -0.55 8.34 7.68 3b9iA1 PHE 171 HA -0.00 0.14 0.76 -0.75 4.62 4.76 3b9iA1 PHE 171 HB2 -0.00 0.00 0.01 -0.04 3.15 3.12 3b9iA1 PHE 171 HB3 -0.00 0.01 0.01 -0.04 3.06 3.03 3b9iA1 PHE 171 HD2 -0.00 0.02 -0.01 -0.04 7.28 7.24 3b9iA1 PHE 171 HE2 -0.00 0.01 -0.03 -0.04 7.38 7.31 3b9iA1 PHE 171 HZ -0.00 -0.00 -0.03 -0.04 7.32 7.24 3b9iA1 ILE 172 H 0.14 0.21 0.15 -0.55 8.25 8.19 3b9iA1 ILE 172 HA 0.05 0.19 0.89 -0.75 4.18 4.55 3b9iA1 ILE 172 HB 0.03 -0.04 0.06 -0.04 1.89 1.89 3b9iA1 ILE 172 HG12 0.01 0.08 -0.16 -0.04 1.49 1.38 3b9iA1 ILE 172 HG13 0.00 -0.00 -0.71 -0.04 1.21 0.45 3b9iA1 ILE 172 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.79 3b9iA1 ILE 172 HD13 -0.01 -0.01 -0.05 -0.04 0.88 0.76 3b9iA1 SER 173 H 0.03 0.29 0.02 -0.55 8.46 8.25 3b9iA1 SER 173 HA 0.03 0.23 0.38 -0.75 4.49 4.37 3b9iA1 SER 173 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 3b9iA1 SER 173 HB3 0.03 0.08 -0.02 -0.04 3.93 3.98