============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 15 1.040 -0.876 -1.547 -4.930 -99.200 -91.000 TRP6 15 1.020 0.760 -0.473 -3.613 -99.200 -91.000 TRP 36 1.040 1.042 11.327 -3.593 -99.200 -91.000 TRP6 36 1.020 1.756 12.996 -2.087 -99.200 -91.000 PHE 48 1.000 12.505 -2.801 8.137 -99.200 -91.000 HIS 56 0.900 0.489 -2.391 10.510 -99.200 -91.000 PHE 57 1.000 -1.920 2.147 3.781 -99.200 -91.000 HIS 62 0.900 -13.661 4.102 4.152 -99.200 -91.000 TYR 65 0.840 -3.481 -4.873 5.768 -99.200 -91.000 HIS 80 0.900 6.919 -2.275 -1.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd2A12 GLY 86 HA2 0.01 -0.03 0.13 -0.51 4.01 3.61 2kd2A12 GLY 86 HA3 0.01 -0.08 0.15 -0.51 4.01 3.58 2kd2A12 PRO 87 HA 0.01 0.11 0.41 -0.51 4.44 4.46 2kd2A12 PRO 87 HB2 0.02 0.01 -0.13 -0.04 2.28 2.14 2kd2A12 PRO 87 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2kd2A12 PRO 87 HG2 0.02 -0.08 0.07 -0.04 2.03 2.00 2kd2A12 PRO 87 HG3 0.03 0.05 0.05 -0.04 2.03 2.11 2kd2A12 PRO 87 HD2 0.02 0.10 0.16 -0.04 3.68 3.91 2kd2A12 PRO 87 HD3 0.02 0.13 0.12 -0.04 3.65 3.88 2kd2A12 LEU 88 H 0.01 0.05 -0.11 -0.55 8.37 7.78 2kd2A12 LEU 88 HA 0.01 -0.05 0.28 -0.75 4.35 3.84 2kd2A12 LEU 88 HB2 0.01 0.26 -0.29 -0.04 1.64 1.58 2kd2A12 LEU 88 HB3 0.01 -0.04 0.03 -0.04 1.64 1.59 2kd2A12 LEU 88 HG 0.01 -0.06 -0.08 -0.04 1.64 1.46 2kd2A12 LEU 88 HD13 0.01 -0.00 -0.26 -0.04 0.93 0.64 2kd2A12 LEU 88 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 2kd2A12 GLY 89 H 0.01 0.08 0.01 -0.55 8.43 7.98 2kd2A12 GLY 89 HA2 0.00 0.22 0.76 -0.51 4.01 4.49 2kd2A12 GLY 89 HA3 0.00 -0.01 0.23 -0.51 4.01 3.72 2kd2A12 SER 90 H 0.00 0.32 -0.04 -0.55 8.46 8.19 2kd2A12 SER 90 HA 0.00 0.10 0.84 -0.75 4.49 4.68 2kd2A12 SER 90 HB2 0.00 0.06 -0.04 -0.04 3.95 3.93 2kd2A12 SER 90 HB3 0.00 0.02 0.04 -0.04 3.93 3.95 2kd2A12 GLU 91 H 0.00 0.12 -0.05 -0.55 8.60 8.12 2kd2A12 GLU 91 HA 0.00 -0.04 0.27 -0.75 4.29 3.77 2kd2A12 GLU 91 HB2 0.00 0.26 0.13 -0.04 2.09 2.43 2kd2A12 GLU 91 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 2kd2A12 GLU 91 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.23 2kd2A12 GLU 91 HG3 0.00 -0.04 -0.27 -0.04 2.34 1.98 2kd2A12 ASN 92 H -0.00 0.08 -0.15 -0.55 8.53 7.92 2kd2A12 ASN 92 HA -0.00 0.08 0.48 -0.75 4.76 4.56 2kd2A12 ASN 92 HB2 -0.00 0.11 -0.54 -0.04 2.88 2.41 2kd2A12 ASN 92 HB3 -0.00 -0.05 -0.08 -0.04 2.79 2.61 2kd2A12 ASN 92 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 2kd2A12 ASN 92 HD22 -0.00 -0.03 0.00 -0.04 7.74 7.68 2kd2A12 ARG 93 H -0.00 0.22 0.10 -0.55 8.46 8.23 2kd2A12 ARG 93 HA -0.00 0.15 0.96 -0.75 4.34 4.69 2kd2A12 ARG 93 HB2 0.00 0.03 -0.02 -0.04 1.90 1.87 2kd2A12 ARG 93 HB3 0.00 0.01 -0.01 -0.04 1.80 1.76 2kd2A12 ARG 93 HG2 0.00 -0.04 0.03 -0.04 1.67 1.62 2kd2A12 ARG 93 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 2kd2A12 ARG 93 HD2 0.00 -0.01 -0.11 -0.04 3.22 3.06 2kd2A12 ARG 93 HD3 0.01 0.07 -0.00 -0.04 3.22 3.26 2kd2A12 SER 94 H -0.01 0.13 0.16 -0.55 8.46 8.19 2kd2A12 SER 94 HA -0.01 0.18 0.74 -0.75 4.49 4.65 2kd2A12 SER 94 HB2 -0.02 0.04 0.07 -0.04 3.95 4.01 2kd2A12 SER 94 HB3 -0.02 -0.05 0.24 -0.04 3.93 4.07 2kd2A12 LYS 95 H -0.01 0.15 0.22 -0.55 8.42 8.22 2kd2A12 LYS 95 HA -0.01 0.23 0.66 -0.75 4.32 4.45 2kd2A12 LYS 95 HB2 -0.03 -0.13 0.20 -0.04 1.87 1.86 2kd2A12 LYS 95 HB3 -0.03 0.13 -0.07 -0.04 1.79 1.78 2kd2A12 LYS 95 HG2 -0.04 -0.09 0.06 -0.04 1.46 1.36 2kd2A12 LYS 95 HG3 -0.05 0.01 0.08 -0.04 1.46 1.45 2kd2A12 LYS 95 HD2 -0.06 0.01 0.02 -0.04 1.69 1.61 2kd2A12 LYS 95 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.54 2kd2A12 LYS 95 HE2 -0.07 -0.10 0.07 -0.04 2.99 2.85 2kd2A12 LYS 95 HE3 -0.08 -0.06 0.09 -0.04 2.99 2.91 2kd2A12 THR 96 H -0.02 0.20 0.12 -0.55 8.28 8.03 2kd2A12 THR 96 HA 0.03 0.24 0.86 -0.75 4.39 4.76 2kd2A12 THR 96 HB 0.01 -0.03 0.23 -0.04 4.32 4.49 2kd2A12 THR 96 HG23 0.01 0.04 -0.04 -0.04 1.22 1.18 2kd2A12 THR 97 H -0.02 0.17 -0.40 -0.55 8.28 7.48 2kd2A12 THR 97 HA -0.06 0.28 0.73 -0.75 4.39 4.59 2kd2A12 THR 97 HB -0.10 0.05 -0.09 -0.04 4.32 4.14 2kd2A12 THR 97 HG23 -0.06 -0.01 0.10 -0.04 1.22 1.21 2kd2A12 SER 98 H -0.16 0.44 0.27 -0.55 8.46 8.47 2kd2A12 SER 98 HA -0.34 0.23 0.96 -0.75 4.49 4.59 2kd2A12 SER 98 HB2 -0.16 -0.03 0.10 -0.04 3.95 3.83 2kd2A12 SER 98 HB3 -1.28 0.06 -0.02 -0.04 3.93 2.66 2kd2A12 THR 99 H -0.80 0.26 0.29 -0.55 8.28 7.48 2kd2A12 THR 99 HA -0.45 0.31 1.10 -0.75 4.39 4.60 2kd2A12 THR 99 HB -0.25 0.00 0.07 -0.04 4.32 4.10 2kd2A12 THR 99 HG23 -0.06 0.03 0.01 -0.04 1.22 1.16 2kd2A12 TRP 100 H 0.06 0.71 0.37 -0.55 7.97 8.56 2kd2A12 TRP 100 HA 0.01 0.19 0.86 -0.75 4.62 4.93 2kd2A12 TRP 100 HB2 0.01 -0.10 -0.02 -0.04 3.23 3.07 2kd2A12 TRP 100 HB3 0.01 0.08 -0.08 -0.04 3.23 3.19 2kd2A12 TRP 100 HD1 0.01 0.24 -0.60 -0.04 7.22 6.82 2kd2A12 TRP 100 HE1 0.03 0.12 0.05 -0.04 10.20 10.36 2kd2A12 TRP 100 HE3 -0.01 -0.01 -0.44 -0.04 7.59 7.10 2kd2A12 TRP 100 HZ2 0.11 0.21 -0.36 -0.04 7.44 7.36 2kd2A12 TRP 100 HZ3 -0.04 0.01 -0.47 -0.04 7.13 6.60 2kd2A12 TRP 100 HH2 -0.01 -0.01 -0.22 -0.04 7.19 6.91 2kd2A12 VAL 101 H 0.16 0.31 0.17 -0.55 8.24 8.33 2kd2A12 VAL 101 HA 0.09 0.28 1.11 -0.75 4.13 4.86 2kd2A12 VAL 101 HB 0.05 0.01 0.15 -0.04 2.12 2.30 2kd2A12 VAL 101 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 2kd2A12 VAL 101 HG23 0.03 0.00 -0.12 -0.04 0.95 0.82 2kd2A12 LEU 102 H 0.06 0.72 0.29 -0.55 8.37 8.90 2kd2A12 LEU 102 HA 0.03 0.16 0.83 -0.75 4.35 4.62 2kd2A12 LEU 102 HB2 0.01 0.03 -0.01 -0.04 1.64 1.63 2kd2A12 LEU 102 HB3 0.04 0.03 -0.24 -0.04 1.64 1.43 2kd2A12 LEU 102 HG 0.03 -0.05 -0.12 -0.04 1.64 1.45 2kd2A12 LEU 102 HD13 -0.01 0.01 -0.21 -0.04 0.93 0.67 2kd2A12 LEU 102 HD23 0.06 0.01 -0.19 -0.04 0.89 0.73 2kd2A12 ARG 103 H 0.01 0.19 0.10 -0.55 8.46 8.20 2kd2A12 ARG 103 HA 0.01 0.11 0.49 -0.75 4.34 4.19 2kd2A12 ARG 103 HB2 -0.00 0.01 0.17 -0.04 1.90 2.03 2kd2A12 ARG 103 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 2kd2A12 ARG 103 HG2 0.00 -0.02 -0.21 -0.04 1.67 1.40 2kd2A12 ARG 103 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 2kd2A12 ARG 103 HD2 0.00 0.02 -0.04 -0.04 3.22 3.15 2kd2A12 ARG 103 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 2kd2A12 LEU 104 H 0.01 0.38 0.58 -0.55 8.37 8.79 2kd2A12 LEU 104 HA -0.03 0.17 0.96 -0.75 4.35 4.69 2kd2A12 LEU 104 HB2 0.01 0.04 -0.14 -0.04 1.64 1.51 2kd2A12 LEU 104 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 2kd2A12 LEU 104 HG -0.05 0.01 0.07 -0.04 1.64 1.64 2kd2A12 LEU 104 HD13 0.02 0.01 -0.12 -0.04 0.93 0.80 2kd2A12 LEU 104 HD23 0.12 0.01 -0.08 -0.04 0.89 0.89 2kd2A12 ASP 105 H 0.03 0.20 0.14 -0.55 8.40 8.23 2kd2A12 ASP 105 HA 0.06 0.05 0.33 -0.75 4.63 4.32 2kd2A12 ASP 105 HB2 0.03 -0.07 -0.25 -0.04 2.71 2.38 2kd2A12 ASP 105 HB3 0.01 0.13 0.15 -0.04 2.70 2.95 2kd2A12 GLY 106 H 0.01 0.03 -0.59 -0.55 8.43 7.33 2kd2A12 GLY 106 HA2 0.00 0.01 0.19 -0.51 4.01 3.71 2kd2A12 GLY 106 HA3 0.01 0.15 0.55 -0.51 4.01 4.21 2kd2A12 GLU 107 H 0.01 0.44 -0.43 -0.55 8.60 8.08 2kd2A12 GLU 107 HA 0.01 0.17 0.71 -0.75 4.29 4.42 2kd2A12 GLU 107 HB2 0.01 0.05 -0.14 -0.04 2.09 1.96 2kd2A12 GLU 107 HB3 0.01 -0.06 0.00 -0.04 1.99 1.91 2kd2A12 GLU 107 HG2 0.01 0.22 -0.11 -0.04 2.34 2.41 2kd2A12 GLU 107 HG3 0.01 0.03 -0.20 -0.04 2.34 2.13 2kd2A12 ASP 108 H 0.01 0.16 0.07 -0.55 8.40 8.09 2kd2A12 ASP 108 HA 0.01 0.04 0.38 -0.75 4.63 4.31 2kd2A12 ASP 108 HB2 0.01 -0.01 0.17 -0.04 2.71 2.84 2kd2A12 ASP 108 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 2kd2A12 LEU 109 H 0.02 0.31 0.62 -0.55 8.37 8.77 2kd2A12 LEU 109 HA 0.01 0.00 0.55 -0.75 4.35 4.16 2kd2A12 LEU 109 HB2 0.01 0.07 0.18 -0.04 1.64 1.87 2kd2A12 LEU 109 HB3 0.02 0.08 0.22 -0.04 1.64 1.92 2kd2A12 LEU 109 HG 0.00 -0.04 -0.06 -0.04 1.64 1.51 2kd2A12 LEU 109 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 2kd2A12 LEU 109 HD23 0.02 -0.01 -0.18 -0.04 0.89 0.68 2kd2A12 ARG 110 H 0.02 0.10 0.25 -0.55 8.46 8.28 2kd2A12 ARG 110 HA 0.07 0.29 1.11 -0.75 4.34 5.06 2kd2A12 ARG 110 HB2 0.04 0.06 0.05 -0.04 1.90 2.01 2kd2A12 ARG 110 HB3 0.06 -0.08 0.16 -0.04 1.80 1.90 2kd2A12 ARG 110 HG2 0.06 -0.02 -0.12 -0.04 1.67 1.54 2kd2A12 ARG 110 HG3 0.05 0.05 0.01 -0.04 1.67 1.74 2kd2A12 ARG 110 HD2 0.02 -0.00 -0.06 -0.04 3.22 3.13 2kd2A12 ARG 110 HD3 0.03 0.03 -0.04 -0.04 3.22 3.19 2kd2A12 VAL 111 H 0.16 0.83 0.42 -0.55 8.24 9.10 2kd2A12 VAL 111 HA 0.10 0.32 1.07 -0.75 4.13 4.87 2kd2A12 VAL 111 HB 0.49 -0.05 -0.10 -0.04 2.12 2.42 2kd2A12 VAL 111 HG13 -0.02 0.00 -0.14 -0.04 0.97 0.77 2kd2A12 VAL 111 HG23 0.14 0.03 -0.13 -0.04 0.95 0.95 2kd2A12 VAL 112 H 0.19 0.47 0.34 -0.55 8.24 8.69 2kd2A12 VAL 112 HA -0.02 0.34 1.08 -0.75 4.13 4.77 2kd2A12 VAL 112 HB 0.19 -0.11 0.06 -0.04 2.12 2.22 2kd2A12 VAL 112 HG13 -0.06 0.03 -0.05 -0.04 0.97 0.85 2kd2A12 VAL 112 HG23 0.11 0.06 -0.27 -0.04 0.95 0.80 2kd2A12 LEU 113 H -0.09 0.72 0.27 -0.55 8.37 8.72 2kd2A12 LEU 113 HA 0.08 0.37 1.01 -0.75 4.35 5.06 2kd2A12 LEU 113 HB2 0.42 0.01 -0.19 -0.04 1.64 1.84 2kd2A12 LEU 113 HB3 0.05 -0.10 0.10 -0.04 1.64 1.64 2kd2A12 LEU 113 HG -0.36 -0.07 -0.28 -0.04 1.64 0.89 2kd2A12 LEU 113 HD13 -0.04 0.09 -0.32 -0.04 0.93 0.62 2kd2A12 LEU 113 HD23 -0.21 -0.02 -0.15 -0.04 0.89 0.47 2kd2A12 GLU 114 H 0.01 0.46 0.12 -0.55 8.60 8.65 2kd2A12 GLU 114 HA -0.05 0.16 0.74 -0.75 4.29 4.39 2kd2A12 GLU 114 HB2 -0.03 0.08 0.11 -0.04 2.09 2.22 2kd2A12 GLU 114 HB3 -0.03 -0.19 0.04 -0.04 1.99 1.77 2kd2A12 GLU 114 HG2 -0.07 -0.01 0.06 -0.04 2.34 2.28 2kd2A12 GLU 114 HG3 -0.07 0.07 0.11 -0.04 2.34 2.41 2kd2A12 LYS 115 H -0.02 0.45 0.34 -0.55 8.42 8.64 2kd2A12 LYS 115 HA 0.01 0.08 0.45 -0.75 4.32 4.11 2kd2A12 LYS 115 HB2 0.01 0.17 0.27 -0.04 1.87 2.28 2kd2A12 LYS 115 HB3 0.04 0.03 0.05 -0.04 1.79 1.86 2kd2A12 LYS 115 HG2 0.09 -0.04 -0.05 -0.04 1.46 1.42 2kd2A12 LYS 115 HG3 0.06 -0.06 -0.01 -0.04 1.46 1.41 2kd2A12 LYS 115 HD2 0.08 0.01 0.03 -0.04 1.69 1.77 2kd2A12 LYS 115 HD3 0.14 -0.02 -0.01 -0.04 1.68 1.75 2kd2A12 LYS 115 HE2 0.05 0.00 0.07 -0.04 2.99 3.07 2kd2A12 LYS 115 HE3 0.04 -0.01 0.05 -0.04 2.99 3.03 2kd2A12 ASP 116 H -0.01 -0.00 -0.24 -0.55 8.40 7.60 2kd2A12 ASP 116 HA 0.01 0.12 0.37 -0.75 4.63 4.37 2kd2A12 ASP 116 HB2 -0.02 -0.06 0.10 -0.04 2.71 2.68 2kd2A12 ASP 116 HB3 -0.01 0.02 -0.02 -0.04 2.70 2.65 2kd2A12 THR 117 H 0.01 -0.01 -0.17 -0.55 8.28 7.56 2kd2A12 THR 117 HA 0.04 0.29 0.74 -0.75 4.39 4.71 2kd2A12 THR 117 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 2kd2A12 THR 117 HG23 0.04 0.04 0.01 -0.04 1.22 1.27 2kd2A12 MET 118 H 0.01 0.16 -0.16 -0.55 8.47 7.93 2kd2A12 MET 118 HA -0.03 0.13 0.25 -0.75 4.52 4.11 2kd2A12 MET 118 HB2 0.02 0.06 -0.57 -0.04 2.15 1.63 2kd2A12 MET 118 HB3 0.01 -0.07 0.12 -0.04 2.03 2.04 2kd2A12 MET 118 HG2 -0.05 -0.02 -0.05 -0.04 2.63 2.47 2kd2A12 MET 118 HG3 0.04 0.05 -0.11 -0.04 2.56 2.49 2kd2A12 MET 118 HE3 0.04 -0.02 -0.07 -0.04 2.10 2.01 2kd2A12 ASP 119 H 0.02 -0.12 -0.50 -0.55 8.40 7.25 2kd2A12 ASP 119 HA 0.04 0.11 0.39 -0.75 4.63 4.42 2kd2A12 ASP 119 HB2 0.06 -0.13 -0.01 -0.04 2.71 2.59 2kd2A12 ASP 119 HB3 0.11 0.03 -0.09 -0.04 2.70 2.71 2kd2A12 VAL 120 H 0.00 0.18 0.09 -0.55 8.24 7.96 2kd2A12 VAL 120 HA 0.03 0.38 1.04 -0.75 4.13 4.82 2kd2A12 VAL 120 HB -0.38 -0.06 0.07 -0.04 2.12 1.70 2kd2A12 VAL 120 HG13 -0.49 0.00 -0.23 -0.04 0.97 0.21 2kd2A12 VAL 120 HG23 -0.29 0.01 -0.13 -0.04 0.95 0.50 2kd2A12 TRP 121 H 0.21 0.74 0.28 -0.55 7.97 8.66 2kd2A12 TRP 121 HA -0.04 0.12 0.75 -0.75 4.62 4.69 2kd2A12 TRP 121 HB2 -0.03 -0.00 -0.04 -0.04 3.23 3.11 2kd2A12 TRP 121 HB3 -0.02 -0.02 0.14 -0.04 3.23 3.28 2kd2A12 TRP 121 HD1 -0.02 0.03 -0.13 -0.04 7.22 7.07 2kd2A12 TRP 121 HE1 -0.01 0.05 -0.06 -0.04 10.20 10.14 2kd2A12 TRP 121 HE3 -0.02 0.00 -0.19 -0.04 7.59 7.34 2kd2A12 TRP 121 HZ2 -0.01 0.10 -0.15 -0.04 7.44 7.34 2kd2A12 TRP 121 HZ3 -0.01 0.01 -0.03 -0.04 7.13 7.06 2kd2A12 TRP 121 HH2 -0.01 0.09 -0.13 -0.04 7.19 7.10 2kd2A12 CYS 122 H -0.51 0.49 0.22 -0.55 8.50 8.15 2kd2A12 CYS 122 HA -0.14 0.32 0.95 -0.75 4.58 4.95 2kd2A12 CYS 122 HB2 -0.11 -0.01 -0.15 -0.04 2.97 2.66 2kd2A12 CYS 122 HB3 -0.19 0.05 0.00 -0.04 2.97 2.79 2kd2A12 ASN 123 H -0.14 0.27 0.17 -0.55 8.53 8.29 2kd2A12 ASN 123 HA -0.10 0.04 0.33 -0.75 4.76 4.27 2kd2A12 ASN 123 HB2 -0.14 -0.04 -0.44 -0.04 2.88 2.22 2kd2A12 ASN 123 HB3 -0.15 0.08 0.20 -0.04 2.79 2.87 2kd2A12 ASN 123 HD21 -0.03 0.01 -0.00 -0.04 7.03 6.96 2kd2A12 ASN 123 HD22 -0.06 0.03 0.04 -0.04 7.74 7.70 2kd2A12 GLY 124 H -0.43 0.01 -0.32 -0.55 8.43 7.14 2kd2A12 GLY 124 HA2 -0.30 -0.04 0.19 -0.51 4.01 3.35 2kd2A12 GLY 124 HA3 -0.07 0.08 0.35 -0.51 4.01 3.86 2kd2A12 GLN 125 H -1.65 0.02 -0.28 -0.55 8.47 6.01 2kd2A12 GLN 125 HA -0.64 0.03 0.53 -0.75 4.36 3.52 2kd2A12 GLN 125 HB2 -0.35 0.12 -0.36 -0.04 2.15 1.53 2kd2A12 GLN 125 HB3 -0.29 -0.02 -0.12 -0.04 2.02 1.55 2kd2A12 GLN 125 HG2 -0.13 -0.04 -0.01 -0.04 2.40 2.18 2kd2A12 GLN 125 HG3 -0.16 0.00 0.19 -0.04 2.39 2.38 2kd2A12 GLN 125 HE21 -0.06 -0.04 0.00 -0.04 6.97 6.84 2kd2A12 GLN 125 HE22 -0.06 -0.03 0.01 -0.04 7.69 7.57 2kd2A12 LYS 126 H -0.13 0.14 0.07 -0.55 8.42 7.95 2kd2A12 LYS 126 HA 0.21 -0.04 0.40 -0.75 4.32 4.14 2kd2A12 LYS 126 HB2 0.35 -0.04 0.16 -0.04 1.87 2.29 2kd2A12 LYS 126 HB3 0.11 0.08 0.18 -0.04 1.79 2.12 2kd2A12 LYS 126 HG2 0.17 0.05 -0.03 -0.04 1.46 1.61 2kd2A12 LYS 126 HG3 0.38 -0.08 -0.03 -0.04 1.46 1.69 2kd2A12 LYS 126 HD2 0.12 0.04 0.02 -0.04 1.69 1.83 2kd2A12 LYS 126 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.71 2kd2A12 LYS 126 HE2 0.08 -0.05 -0.03 -0.04 2.99 2.95 2kd2A12 LYS 126 HE3 0.19 -0.01 -0.00 -0.04 2.99 3.12 2kd2A12 MET 127 H -0.09 0.48 0.56 -0.55 8.47 8.88 2kd2A12 MET 127 HA -0.08 0.06 0.38 -0.75 4.52 4.13 2kd2A12 MET 127 HB2 -0.18 -0.04 0.17 -0.04 2.15 2.05 2kd2A12 MET 127 HB3 -0.12 -0.09 0.09 -0.04 2.03 1.87 2kd2A12 MET 127 HG2 -0.21 0.16 0.21 -0.04 2.63 2.75 2kd2A12 MET 127 HG3 -0.27 -0.13 -0.11 -0.04 2.56 2.01 2kd2A12 MET 127 HE3 -0.06 0.02 -0.19 -0.04 2.10 1.82 2kd2A12 GLU 128 H 0.04 0.16 0.16 -0.55 8.60 8.41 2kd2A12 GLU 128 HA 0.05 0.17 1.01 -0.75 4.29 4.77 2kd2A12 GLU 128 HB2 0.03 0.06 0.05 -0.04 2.09 2.19 2kd2A12 GLU 128 HB3 0.05 -0.06 0.25 -0.04 1.99 2.19 2kd2A12 GLU 128 HG2 0.06 -0.06 0.03 -0.04 2.34 2.32 2kd2A12 GLU 128 HG3 0.06 0.19 -0.08 -0.04 2.34 2.47 2kd2A12 THR 129 H 0.09 0.15 0.05 -0.55 8.28 8.02 2kd2A12 THR 129 HA 0.24 0.30 0.46 -0.75 4.39 4.64 2kd2A12 THR 129 HB 0.19 -0.32 0.05 -0.04 4.32 4.21 2kd2A12 THR 129 HG23 0.17 -0.00 -0.18 -0.04 1.22 1.17 2kd2A12 ALA 130 H 0.14 -0.29 0.28 -0.55 8.40 7.98 2kd2A12 ALA 130 HA 0.09 0.27 0.87 -0.75 4.34 4.82 2kd2A12 ALA 130 HB3 0.20 -0.04 0.18 -0.04 1.41 1.71 2kd2A12 GLY 131 H 0.08 -0.15 0.19 -0.55 8.43 8.00 2kd2A12 GLY 131 HA2 0.02 -0.00 0.21 -0.51 4.01 3.73 2kd2A12 GLY 131 HA3 0.06 0.16 0.41 -0.51 4.01 4.14 2kd2A12 GLU 132 H 0.06 0.17 0.01 -0.55 8.60 8.29 2kd2A12 GLU 132 HA 0.10 0.16 0.61 -0.75 4.29 4.40 2kd2A12 GLU 132 HB2 0.18 0.08 0.21 -0.04 2.09 2.52 2kd2A12 GLU 132 HB3 0.10 -0.01 -0.04 -0.04 1.99 2.00 2kd2A12 GLU 132 HG2 0.07 0.06 -0.00 -0.04 2.34 2.43 2kd2A12 GLU 132 HG3 0.10 -0.01 -0.05 -0.04 2.34 2.34 2kd2A12 PHE 133 H 0.20 0.23 0.20 -0.55 8.34 8.42 2kd2A12 PHE 133 HA 0.04 0.10 0.81 -0.75 4.62 4.81 2kd2A12 PHE 133 HB2 0.03 0.03 0.15 -0.04 3.15 3.31 2kd2A12 PHE 133 HB3 0.03 0.03 0.03 -0.04 3.06 3.11 2kd2A12 PHE 133 HD2 0.03 0.13 -0.01 -0.04 7.28 7.39 2kd2A12 PHE 133 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 2kd2A12 PHE 133 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.21 2kd2A12 VAL 134 H 0.12 0.43 0.20 -0.55 8.24 8.45 2kd2A12 VAL 134 HA 0.10 0.20 0.75 -0.75 4.13 4.43 2kd2A12 VAL 134 HB 0.06 -0.11 0.07 -0.04 2.12 2.10 2kd2A12 VAL 134 HG13 0.04 0.03 -0.17 -0.04 0.97 0.83 2kd2A12 VAL 134 HG23 0.05 0.04 -0.38 -0.04 0.95 0.62 2kd2A12 ASP 135 H 0.06 0.14 0.10 -0.55 8.40 8.16 2kd2A12 ASP 135 HA 0.06 0.09 0.36 -0.75 4.63 4.38 2kd2A12 ASP 135 HB2 0.04 0.00 0.05 -0.04 2.71 2.76 2kd2A12 ASP 135 HB3 0.03 0.03 0.08 -0.04 2.70 2.81 2kd2A12 ASP 136 H 0.07 -0.00 -0.53 -0.55 8.40 7.39 2kd2A12 ASP 136 HA 0.09 0.10 0.56 -0.75 4.63 4.63 2kd2A12 ASP 136 HB2 0.04 0.02 0.07 -0.04 2.71 2.80 2kd2A12 ASP 136 HB3 0.04 0.14 -0.03 -0.04 2.70 2.81 2kd2A12 GLY 137 H 0.13 0.26 0.04 -0.55 8.43 8.32 2kd2A12 GLY 137 HA2 0.01 -0.10 0.24 -0.51 4.01 3.65 2kd2A12 GLY 137 HA3 0.01 0.34 0.91 -0.51 4.01 4.76 2kd2A12 THR 138 H -0.05 0.26 0.03 -0.55 8.28 7.96 2kd2A12 THR 138 HA -0.25 0.26 0.96 -0.75 4.39 4.61 2kd2A12 THR 138 HB -0.12 -0.04 -0.08 -0.04 4.32 4.04 2kd2A12 THR 138 HG23 -0.67 0.02 -0.16 -0.04 1.22 0.37 2kd2A12 GLU 139 H -0.09 0.68 0.20 -0.55 8.60 8.85 2kd2A12 GLU 139 HA -0.13 0.20 1.03 -0.75 4.29 4.63 2kd2A12 GLU 139 HB2 -0.00 -0.04 0.21 -0.04 2.09 2.22 2kd2A12 GLU 139 HB3 -0.26 0.03 0.01 -0.04 1.99 1.73 2kd2A12 GLU 139 HG2 -0.03 0.06 -0.15 -0.04 2.34 2.18 2kd2A12 GLU 139 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.19 2kd2A12 THR 140 H -0.10 0.56 0.19 -0.55 8.28 8.38 2kd2A12 THR 140 HA -0.03 -0.18 0.76 -0.75 4.39 4.19 2kd2A12 THR 140 HB 0.30 -0.09 0.10 -0.04 4.32 4.59 2kd2A12 THR 140 HG23 0.08 -0.00 0.03 -0.04 1.22 1.29 2kd2A12 HIS 141 H 0.03 -0.06 0.36 -0.55 8.41 8.19 2kd2A12 HIS 141 HA -0.18 0.21 0.97 -0.75 4.63 4.88 2kd2A12 HIS 141 HB2 -0.03 -0.02 0.24 -0.04 3.26 3.41 2kd2A12 HIS 141 HB3 -0.09 0.09 0.05 -0.04 3.20 3.20 2kd2A12 HIS 141 HD2 -0.28 0.05 -0.08 -0.04 6.97 6.62 2kd2A12 HIS 141 HE1 -0.07 -0.00 0.00 -0.04 7.75 7.64 2kd2A12 PHE 142 H -0.65 0.34 0.25 -0.55 8.34 7.72 2kd2A12 PHE 142 HA 0.05 0.45 1.12 -0.75 4.62 5.48 2kd2A12 PHE 142 HB2 0.01 0.03 -0.11 -0.04 3.15 3.05 2kd2A12 PHE 142 HB3 0.02 -0.09 -0.38 -0.04 3.06 2.57 2kd2A12 PHE 142 HD2 -0.00 -0.02 -0.30 -0.04 7.28 6.92 2kd2A12 PHE 142 HE2 -0.09 -0.03 -0.11 -0.04 7.38 7.11 2kd2A12 PHE 142 HZ -0.24 -0.01 -0.28 -0.04 7.32 6.74 2kd2A12 SER 143 H 0.14 0.26 0.23 -0.55 8.46 8.54 2kd2A12 SER 143 HA 0.08 0.10 0.90 -0.75 4.49 4.81 2kd2A12 SER 143 HB2 0.03 0.08 0.04 -0.04 3.95 4.05 2kd2A12 SER 143 HB3 0.03 0.01 0.04 -0.04 3.93 3.97 2kd2A12 VAL 144 H 0.07 0.39 0.00 -0.55 8.24 8.15 2kd2A12 VAL 144 HA 0.03 0.17 0.82 -0.75 4.13 4.40 2kd2A12 VAL 144 HB 0.14 -0.07 0.02 -0.04 2.12 2.17 2kd2A12 VAL 144 HG13 0.06 -0.01 -0.11 -0.04 0.97 0.87 2kd2A12 VAL 144 HG23 0.14 0.00 -0.39 -0.04 0.95 0.66 2kd2A12 GLY 145 H -0.03 0.20 0.05 -0.55 8.43 8.10 2kd2A12 GLY 145 HA2 -0.08 0.08 0.37 -0.51 4.01 3.87 2kd2A12 GLY 145 HA3 -0.16 -0.01 0.43 -0.51 4.01 3.76 2kd2A12 ASN 146 H -0.49 0.13 0.29 -0.55 8.53 7.91 2kd2A12 ASN 146 HA -0.10 0.23 0.90 -0.75 4.76 5.03 2kd2A12 ASN 146 HB2 -0.17 -0.06 0.08 -0.04 2.88 2.68 2kd2A12 ASN 146 HB3 -0.12 0.00 0.18 -0.04 2.79 2.82 2kd2A12 ASN 146 HD21 -0.06 -0.05 -0.07 -0.04 7.03 6.81 2kd2A12 ASN 146 HD22 -0.03 0.01 -0.00 -0.04 7.74 7.67 2kd2A12 HIS 147 H -0.18 0.55 -0.03 -0.55 8.41 8.20 2kd2A12 HIS 147 HA 0.00 0.22 0.95 -0.75 4.63 5.06 2kd2A12 HIS 147 HB2 0.02 0.00 0.05 -0.04 3.26 3.29 2kd2A12 HIS 147 HB3 0.01 -0.05 0.12 -0.04 3.20 3.24 2kd2A12 HIS 147 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.89 2kd2A12 HIS 147 HE1 0.00 0.04 -0.03 -0.04 7.75 7.71 2kd2A12 ASP 148 H 0.11 0.19 0.17 -0.55 8.40 8.32 2kd2A12 ASP 148 HA 0.05 0.17 1.00 -0.75 4.63 5.10 2kd2A12 ASP 148 HB2 0.04 0.00 0.02 -0.04 2.71 2.74 2kd2A12 ASP 148 HB3 0.05 -0.04 0.05 -0.04 2.70 2.72 2kd2A12 CYS 149 H -0.02 0.39 0.30 -0.55 8.50 8.62 2kd2A12 CYS 149 HA -0.13 0.16 1.05 -0.75 4.58 4.91 2kd2A12 CYS 149 HB2 -0.00 -0.03 0.01 -0.04 2.97 2.90 2kd2A12 CYS 149 HB3 -0.01 -0.06 0.01 -0.04 2.97 2.87 2kd2A12 TYR 150 H -0.61 0.49 0.33 -0.55 8.29 7.95 2kd2A12 TYR 150 HA -1.73 -0.02 0.62 -0.75 4.56 2.68 2kd2A12 TYR 150 HB2 -0.45 0.13 0.07 -0.04 3.06 2.78 2kd2A12 TYR 150 HB3 -0.39 0.13 0.10 -0.04 2.98 2.78 2kd2A12 TYR 150 HD2 -0.20 -0.02 -0.40 -0.04 7.15 6.49 2kd2A12 TYR 150 HE2 -0.09 -0.03 -0.10 -0.04 6.85 6.60 2kd2A12 ILE 151 H -0.03 0.42 0.27 -0.55 8.25 8.36 2kd2A12 ILE 151 HA -0.25 0.12 0.78 -0.75 4.18 4.08 2kd2A12 ILE 151 HB 0.22 -0.02 0.15 -0.04 1.89 2.20 2kd2A12 ILE 151 HG12 -0.75 -0.01 -0.21 -0.04 1.49 0.48 2kd2A12 ILE 151 HG13 0.17 -0.05 -0.20 -0.04 1.21 1.10 2kd2A12 ILE 151 HG23 0.08 -0.01 -0.30 -0.04 0.93 0.66 2kd2A12 ILE 151 HD13 0.05 0.01 -0.19 -0.04 0.88 0.71 2kd2A12 LYS 152 H -0.14 0.76 0.25 -0.55 8.42 8.73 2kd2A12 LYS 152 HA 0.04 0.06 0.70 -0.75 4.32 4.36 2kd2A12 LYS 152 HB2 0.11 -0.02 0.07 -0.04 1.87 2.00 2kd2A12 LYS 152 HB3 -0.02 0.11 0.28 -0.04 1.79 2.12 2kd2A12 LYS 152 HG2 0.02 -0.03 -0.16 -0.04 1.46 1.25 2kd2A12 LYS 152 HG3 0.04 0.05 -0.06 -0.04 1.46 1.44 2kd2A12 LYS 152 HD2 0.08 -0.01 -0.02 -0.04 1.69 1.69 2kd2A12 LYS 152 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 2kd2A12 LYS 152 HE2 0.02 0.01 -0.05 -0.04 2.99 2.93 2kd2A12 LYS 152 HE3 0.03 0.00 -0.04 -0.04 2.99 2.94 2kd2A12 ALA 153 H 0.03 0.46 0.45 -0.55 8.40 8.80 2kd2A12 ALA 153 HA 0.07 0.20 0.94 -0.75 4.34 4.80 2kd2A12 ALA 153 HB3 0.13 -0.08 0.10 -0.04 1.41 1.52 2kd2A12 VAL 154 H -0.06 0.55 0.29 -0.55 8.24 8.47 2kd2A12 VAL 154 HA -0.00 0.10 0.86 -0.75 4.13 4.33 2kd2A12 VAL 154 HB -0.01 -0.03 0.11 -0.04 2.12 2.15 2kd2A12 VAL 154 HG13 0.01 0.02 -0.05 -0.04 0.97 0.91 2kd2A12 VAL 154 HG23 0.01 0.07 -0.27 -0.04 0.95 0.71 2kd2A12 SER 155 H 0.01 0.17 0.01 -0.55 8.46 8.10 2kd2A12 SER 155 HA -0.01 0.05 0.67 -0.75 4.49 4.45 2kd2A12 SER 155 HB2 0.04 -0.02 -0.05 -0.04 3.95 3.87 2kd2A12 SER 155 HB3 0.05 -0.07 -0.01 -0.04 3.93 3.86 2kd2A12 SER 156 H -0.00 0.50 0.28 -0.55 8.46 8.69 2kd2A12 SER 156 HA 0.01 0.20 0.86 -0.75 4.49 4.80 2kd2A12 SER 156 HB2 0.00 0.05 -0.02 -0.04 3.95 3.95 2kd2A12 SER 156 HB3 -0.01 0.14 0.09 -0.04 3.93 4.11 2kd2A12 GLY 157 H 0.01 0.27 0.15 -0.55 8.43 8.31 2kd2A12 GLY 157 HA2 0.01 0.08 0.33 -0.51 4.01 3.91 2kd2A12 GLY 157 HA3 0.01 -0.00 0.98 -0.51 4.01 4.49 2kd2A12 LYS 158 H 0.01 -0.01 0.09 -0.55 8.42 7.96 2kd2A12 LYS 158 HA 0.01 0.29 0.95 -0.75 4.32 4.82 2kd2A12 LYS 158 HB2 0.01 -0.07 0.13 -0.04 1.87 1.90 2kd2A12 LYS 158 HB3 0.01 0.07 -0.00 -0.04 1.79 1.83 2kd2A12 LYS 158 HG2 0.01 0.08 -0.22 -0.04 1.46 1.30 2kd2A12 LYS 158 HG3 0.01 0.00 -0.05 -0.04 1.46 1.38 2kd2A12 LYS 158 HD2 0.01 0.01 -0.01 -0.04 1.69 1.65 2kd2A12 LYS 158 HD3 0.01 0.00 -0.01 -0.04 1.68 1.64 2kd2A12 LYS 158 HE2 0.01 -0.01 0.06 -0.04 2.99 3.01 2kd2A12 LYS 158 HE3 0.01 0.05 0.05 -0.04 2.99 3.06 2kd2A12 ARG 159 H 0.01 0.11 0.05 -0.55 8.46 8.08 2kd2A12 ARG 159 HA 0.02 0.22 0.82 -0.75 4.34 4.65 2kd2A12 ARG 159 HB2 0.01 -0.04 0.00 -0.04 1.90 1.83 2kd2A12 ARG 159 HB3 0.01 0.05 0.10 -0.04 1.80 1.92 2kd2A12 ARG 159 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 2kd2A12 ARG 159 HG3 0.01 0.13 0.05 -0.04 1.67 1.83 2kd2A12 ARG 159 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.04 2kd2A12 ARG 159 HD3 0.01 0.00 -0.03 -0.04 3.22 3.16 2kd2A12 LYS 160 H 0.04 0.21 -0.08 -0.55 8.42 8.03 2kd2A12 LYS 160 HA 0.05 -0.00 0.18 -0.75 4.32 3.79 2kd2A12 LYS 160 HB2 0.04 -0.04 -0.36 -0.04 1.87 1.47 2kd2A12 LYS 160 HB3 0.03 0.13 0.16 -0.04 1.79 2.08 2kd2A12 LYS 160 HG2 0.06 0.03 0.05 -0.04 1.46 1.55 2kd2A12 LYS 160 HG3 0.08 -0.06 -0.00 -0.04 1.46 1.43 2kd2A12 LYS 160 HD2 0.06 -0.00 -0.07 -0.04 1.69 1.63 2kd2A12 LYS 160 HD3 0.06 0.03 -0.02 -0.04 1.68 1.70 2kd2A12 LYS 160 HE2 0.13 0.03 -0.04 -0.04 2.99 3.07 2kd2A12 LYS 160 HE3 0.13 -0.02 -0.05 -0.04 2.99 3.01 2kd2A12 GLU 161 H 0.02 -0.11 -0.44 -0.55 8.60 7.52 2kd2A12 GLU 161 HA 0.01 0.14 0.37 -0.75 4.29 4.06 2kd2A12 GLU 161 HB2 0.01 -0.31 0.26 -0.04 2.09 2.01 2kd2A12 GLU 161 HB3 0.01 0.09 0.12 -0.04 1.99 2.16 2kd2A12 GLU 161 HG2 0.01 0.12 0.05 -0.04 2.34 2.47 2kd2A12 GLU 161 HG3 0.01 -0.12 0.07 -0.04 2.34 2.26 2kd2A12 GLY 162 H 0.01 0.55 0.13 -0.55 8.43 8.58 2kd2A12 GLY 162 HA2 0.00 0.19 0.84 -0.51 4.01 4.53 2kd2A12 GLY 162 HA3 -0.00 -0.03 0.21 -0.51 4.01 3.68 2kd2A12 ILE 163 H -0.02 0.23 0.10 -0.55 8.25 8.01 2kd2A12 ILE 163 HA -0.06 0.21 1.04 -0.75 4.18 4.62 2kd2A12 ILE 163 HB -0.06 0.03 -0.01 -0.04 1.89 1.81 2kd2A12 ILE 163 HG12 0.01 -0.08 -0.14 -0.04 1.49 1.24 2kd2A12 ILE 163 HG13 0.01 -0.03 -0.33 -0.04 1.21 0.83 2kd2A12 ILE 163 HG23 -0.23 0.00 -0.24 -0.04 0.93 0.42 2kd2A12 ILE 163 HD13 0.07 0.03 -0.11 -0.04 0.88 0.83 2kd2A12 ILE 164 H -0.15 0.63 0.28 -0.55 8.25 8.46 2kd2A12 ILE 164 HA -0.16 0.14 0.97 -0.75 4.18 4.37 2kd2A12 ILE 164 HB -0.03 0.03 0.11 -0.04 1.89 1.96 2kd2A12 ILE 164 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.38 2kd2A12 ILE 164 HG13 -0.05 0.01 -0.68 -0.04 1.21 0.45 2kd2A12 ILE 164 HG23 0.04 -0.00 -0.10 -0.04 0.93 0.83 2kd2A12 ILE 164 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.73 2kd2A12 HIS 165 H 0.04 0.18 0.14 -0.55 8.41 8.22 2kd2A12 HIS 165 HA 0.13 0.22 0.89 -0.75 4.63 5.12 2kd2A12 HIS 165 HB2 0.59 -0.02 -0.03 -0.04 3.26 3.75 2kd2A12 HIS 165 HB3 0.28 -0.00 -0.16 -0.04 3.20 3.27 2kd2A12 HIS 165 HD2 0.11 -0.00 -0.04 -0.04 6.97 6.99 2kd2A12 HIS 165 HE1 0.05 0.02 -0.17 -0.04 7.75 7.61 2kd2A12 THR 166 H 0.11 0.57 0.04 -0.55 8.28 8.45 2kd2A12 THR 166 HA 0.21 0.17 0.97 -0.75 4.39 4.99 2kd2A12 THR 166 HB -0.05 -0.03 0.06 -0.04 4.32 4.26 2kd2A12 THR 166 HG23 0.09 0.01 0.01 -0.04 1.22 1.29 2kd2A12 LEU 167 H -1.04 0.22 0.05 -0.55 8.37 7.05 2kd2A12 LEU 167 HA -0.68 -0.00 0.50 -0.75 4.35 3.42 2kd2A12 LEU 167 HB2 -2.18 -0.03 -0.07 -0.04 1.64 -0.69 2kd2A12 LEU 167 HB3 -1.74 0.07 0.02 -0.04 1.64 -0.04 2kd2A12 LEU 167 HG -0.35 0.02 -0.39 -0.04 1.64 0.88 2kd2A12 LEU 167 HD13 -0.14 -0.02 -0.21 -0.04 0.93 0.53 2kd2A12 LEU 167 HD23 -0.07 -0.00 -0.18 -0.04 0.89 0.59 2kd2A12 ILE 168 H -0.52 0.46 0.31 -0.55 8.25 7.94 2kd2A12 ILE 168 HA -0.32 0.39 0.91 -0.75 4.18 4.41 2kd2A12 ILE 168 HB -1.37 0.01 0.16 -0.04 1.89 0.65 2kd2A12 ILE 168 HG12 -0.24 0.05 -0.26 -0.04 1.49 1.00 2kd2A12 ILE 168 HG13 -0.36 0.14 -0.26 -0.04 1.21 0.69 2kd2A12 ILE 168 HG23 -0.26 -0.05 -0.38 -0.04 0.93 0.20 2kd2A12 ILE 168 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 2kd2A12 VAL 169 H -0.19 0.53 0.15 -0.55 8.24 8.18 2kd2A12 VAL 169 HA -0.15 0.13 1.19 -0.75 4.13 4.54 2kd2A12 VAL 169 HB -0.08 0.07 0.06 -0.04 2.12 2.13 2kd2A12 VAL 169 HG13 -0.03 0.02 -0.10 -0.04 0.97 0.82 2kd2A12 VAL 169 HG23 -0.05 -0.01 -0.23 -0.04 0.95 0.62 2kd2A12 ASP 170 H -0.03 0.77 0.43 -0.55 8.40 9.01 2kd2A12 ASP 170 HA 0.00 0.03 0.40 -0.75 4.63 4.31 2kd2A12 ASP 170 HB2 -0.05 -0.09 -0.29 -0.04 2.71 2.24 2kd2A12 ASP 170 HB3 -0.04 0.11 0.27 -0.04 2.70 3.00 2kd2A12 ASN 171 H 0.01 0.07 -0.22 -0.55 8.53 7.84 2kd2A12 ASN 171 HA 0.05 -0.01 0.16 -0.75 4.76 4.21 2kd2A12 ASN 171 HB2 0.03 -0.07 -0.33 -0.04 2.88 2.47 2kd2A12 ASN 171 HB3 0.01 0.12 0.24 -0.04 2.79 3.12 2kd2A12 ASN 171 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 2kd2A12 ASN 171 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 2kd2A12 ARG 172 H -0.10 0.01 -0.48 -0.55 8.46 7.34 2kd2A12 ARG 172 HA -0.04 0.11 0.82 -0.75 4.34 4.48 2kd2A12 ARG 172 HB2 -0.05 0.24 -0.06 -0.04 1.90 1.98 2kd2A12 ARG 172 HB3 -0.05 0.02 -0.05 -0.04 1.80 1.67 2kd2A12 ARG 172 HG2 -0.02 0.15 -0.09 -0.04 1.67 1.67 2kd2A12 ARG 172 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.54 2kd2A12 ARG 172 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.17 2kd2A12 ARG 172 HD3 -0.02 -0.04 0.12 -0.04 3.22 3.23 2kd2A12 GLU 173 H -0.04 0.13 0.09 -0.55 8.60 8.23 2kd2A12 GLU 173 HA -0.11 0.07 0.47 -0.75 4.29 3.96 2kd2A12 GLU 173 HB2 -0.03 -0.02 0.10 -0.04 2.09 2.10 2kd2A12 GLU 173 HB3 -0.02 0.00 0.02 -0.04 1.99 1.96 2kd2A12 GLU 173 HG2 -0.00 0.04 -0.13 -0.04 2.34 2.21 2kd2A12 GLU 173 HG3 -0.04 0.01 0.02 -0.04 2.34 2.29 2kd2A12 ILE 174 H -0.12 0.41 0.30 -0.55 8.25 8.29 2kd2A12 ILE 174 HA 0.00 0.21 0.97 -0.75 4.18 4.61 2kd2A12 ILE 174 HB -0.27 -0.02 0.06 -0.04 1.89 1.62 2kd2A12 ILE 174 HG12 -0.09 0.16 -0.43 -0.04 1.49 1.08 2kd2A12 ILE 174 HG13 -0.19 -0.18 -0.30 -0.04 1.21 0.50 2kd2A12 ILE 174 HG23 0.15 0.02 -0.17 -0.04 0.93 0.88 2kd2A12 ILE 174 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.68 2kd2A12 PRO 175 HA 0.14 0.03 0.49 -0.51 4.44 4.59 2kd2A12 PRO 175 HB2 0.08 0.05 -0.04 -0.04 2.28 2.33 2kd2A12 PRO 175 HB3 0.06 0.04 0.10 -0.04 2.02 2.18 2kd2A12 PRO 175 HG2 0.09 0.01 0.16 -0.04 2.03 2.24 2kd2A12 PRO 175 HG3 0.05 0.05 0.11 -0.04 2.03 2.20 2kd2A12 PRO 175 HD2 0.07 0.08 0.26 -0.04 3.68 4.06 2kd2A12 PRO 175 HD3 0.05 0.20 0.18 -0.04 3.65 4.04 2kd2A12 GLU 176 H 0.17 0.11 0.25 -0.55 8.60 8.58 2kd2A12 GLU 176 HA -0.15 0.28 0.93 -0.75 4.29 4.60 2kd2A12 GLU 176 HB2 0.28 0.02 0.22 -0.04 2.09 2.57 2kd2A12 GLU 176 HB3 -0.00 -0.05 0.13 -0.04 1.99 2.03 2kd2A12 GLU 176 HG2 -0.61 0.11 0.27 -0.04 2.34 2.07 2kd2A12 GLU 176 HG3 -0.77 -0.04 0.13 -0.04 2.34 1.62 2kd2A12 LEU 177 H -0.24 0.40 0.20 -0.55 8.37 8.18 2kd2A12 LEU 177 HA -0.04 0.07 0.55 -0.75 4.35 4.18 2kd2A12 LEU 177 HB2 -0.08 -0.05 0.01 -0.04 1.64 1.48 2kd2A12 LEU 177 HB3 -0.11 -0.03 0.01 -0.04 1.64 1.46 2kd2A12 LEU 177 HG -0.03 -0.03 -0.04 -0.04 1.64 1.49 2kd2A12 LEU 177 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2kd2A12 LEU 177 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 2kd2A12 THR 178 H -0.04 0.22 0.25 -0.55 8.28 8.15 2kd2A12 THR 178 HA -0.07 0.17 0.82 -0.75 4.39 4.56 2kd2A12 THR 178 HB -0.03 -0.10 0.12 -0.04 4.32 4.27 2kd2A12 THR 178 HG23 -0.05 0.07 -0.32 -0.04 1.22 0.88 2kd2A12 GLN 179 H -0.03 0.15 0.06 -0.55 8.47 8.09 2kd2A12 GLN 179 HA -0.02 0.16 0.38 -0.75 4.36 4.12 2kd2A12 GLN 179 HB2 -0.02 0.04 0.07 -0.04 2.15 2.20 2kd2A12 GLN 179 HB3 -0.03 0.00 0.05 -0.04 2.02 2.00 2kd2A12 GLN 179 HG2 -0.02 -0.05 0.09 -0.04 2.40 2.38 2kd2A12 GLN 179 HG3 -0.02 0.04 0.05 -0.04 2.39 2.42 2kd2A12 GLN 179 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.88 2kd2A12 GLN 179 HE22 -0.02 0.03 0.02 -0.04 7.69 7.68