============================================================================= 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 -0.778 -1.620 -5.117 -99.200 -91.000 TRP6 15 1.020 0.795 -0.569 -3.708 -99.200 -91.000 TRP 36 1.040 1.011 11.643 -3.095 -99.200 -91.000 TRP6 36 1.020 2.365 12.781 -1.534 -99.200 -91.000 PHE 48 1.000 12.534 -4.595 9.850 -99.200 -91.000 HIS 56 0.900 -0.176 -2.435 10.154 -99.200 -91.000 PHE 57 1.000 -1.970 2.348 3.604 -99.200 -91.000 HIS 62 0.900 -13.610 2.521 3.682 -99.200 -91.000 TYR 65 0.840 -3.439 -4.943 5.444 -99.200 -91.000 HIS 80 0.900 7.002 -2.127 -1.202 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kd2A4 GLY 86 HA2 -0.00 -0.03 0.13 -0.51 4.01 3.60 2kd2A4 GLY 86 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.61 2kd2A4 PRO 87 HA 0.00 0.01 0.45 -0.51 4.44 4.39 2kd2A4 PRO 87 HB2 -0.00 0.02 0.07 -0.04 2.28 2.33 2kd2A4 PRO 87 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2kd2A4 PRO 87 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 2kd2A4 PRO 87 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2kd2A4 PRO 87 HD2 -0.00 0.11 0.12 -0.04 3.68 3.87 2kd2A4 PRO 87 HD3 -0.00 0.10 0.13 -0.04 3.65 3.84 2kd2A4 LEU 88 H 0.00 0.26 0.31 -0.55 8.37 8.39 2kd2A4 LEU 88 HA 0.00 0.12 0.42 -0.75 4.35 4.14 2kd2A4 LEU 88 HB2 0.00 0.05 0.21 -0.04 1.64 1.87 2kd2A4 LEU 88 HB3 0.00 -0.10 -0.03 -0.04 1.64 1.47 2kd2A4 LEU 88 HG 0.00 0.04 0.01 -0.04 1.64 1.64 2kd2A4 LEU 88 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 2kd2A4 LEU 88 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.81 2kd2A4 GLY 89 H 0.00 0.05 0.00 -0.55 8.43 7.94 2kd2A4 GLY 89 HA2 -0.00 0.04 0.18 -0.51 4.01 3.72 2kd2A4 GLY 89 HA3 -0.00 0.17 0.52 -0.51 4.01 4.19 2kd2A4 SER 90 H 0.00 -0.02 -0.06 -0.55 8.46 7.84 2kd2A4 SER 90 HA 0.00 0.05 0.46 -0.75 4.49 4.25 2kd2A4 SER 90 HB2 0.01 0.00 0.01 -0.04 3.95 3.93 2kd2A4 SER 90 HB3 0.01 0.01 0.03 -0.04 3.93 3.94 2kd2A4 GLU 91 H 0.00 0.11 0.15 -0.55 8.60 8.31 2kd2A4 GLU 91 HA 0.00 -0.05 0.40 -0.75 4.29 3.89 2kd2A4 GLU 91 HB2 0.01 0.15 -0.33 -0.04 2.09 1.87 2kd2A4 GLU 91 HB3 0.00 -0.06 0.11 -0.04 1.99 2.00 2kd2A4 GLU 91 HG2 0.00 -0.02 0.01 -0.04 2.34 2.28 2kd2A4 GLU 91 HG3 0.00 0.03 -0.01 -0.04 2.34 2.32 2kd2A4 ASN 92 H -0.00 0.12 0.02 -0.55 8.53 8.12 2kd2A4 ASN 92 HA -0.00 0.24 0.84 -0.75 4.76 5.09 2kd2A4 ASN 92 HB2 -0.00 0.08 -0.05 -0.04 2.88 2.86 2kd2A4 ASN 92 HB3 -0.01 -0.01 0.19 -0.04 2.79 2.92 2kd2A4 ASN 92 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2kd2A4 ASN 92 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.68 2kd2A4 ARG 93 H -0.00 0.15 -0.35 -0.55 8.46 7.71 2kd2A4 ARG 93 HA -0.01 0.24 0.75 -0.75 4.34 4.57 2kd2A4 ARG 93 HB2 -0.00 -0.06 0.04 -0.04 1.90 1.84 2kd2A4 ARG 93 HB3 -0.01 0.02 0.21 -0.04 1.80 1.98 2kd2A4 ARG 93 HG2 -0.01 0.06 0.04 -0.04 1.67 1.73 2kd2A4 ARG 93 HG3 -0.00 -0.02 -0.46 -0.04 1.67 1.15 2kd2A4 ARG 93 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 2kd2A4 ARG 93 HD3 -0.00 0.03 -0.01 -0.04 3.22 3.20 2kd2A4 SER 94 H -0.01 0.23 -0.04 -0.55 8.46 8.10 2kd2A4 SER 94 HA -0.01 0.22 0.77 -0.75 4.49 4.71 2kd2A4 SER 94 HB2 -0.00 0.05 -0.01 -0.04 3.95 3.95 2kd2A4 SER 94 HB3 -0.00 -0.10 0.19 -0.04 3.93 3.98 2kd2A4 LYS 95 H -0.02 0.10 0.20 -0.55 8.42 8.14 2kd2A4 LYS 95 HA -0.03 0.23 0.76 -0.75 4.32 4.53 2kd2A4 LYS 95 HB2 -0.04 -0.01 0.15 -0.04 1.87 1.94 2kd2A4 LYS 95 HB3 -0.05 -0.00 0.07 -0.04 1.79 1.77 2kd2A4 LYS 95 HG2 -0.06 0.05 0.05 -0.04 1.46 1.46 2kd2A4 LYS 95 HG3 -0.05 0.01 0.10 -0.04 1.46 1.48 2kd2A4 LYS 95 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.50 2kd2A4 LYS 95 HD3 -0.04 0.03 0.02 -0.04 1.68 1.64 2kd2A4 LYS 95 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 2kd2A4 LYS 95 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.92 2kd2A4 THR 96 H -0.01 -0.02 0.09 -0.55 8.28 7.80 2kd2A4 THR 96 HA 0.02 0.02 0.33 -0.75 4.39 4.01 2kd2A4 THR 96 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 2kd2A4 THR 96 HG23 0.00 0.01 -0.21 -0.04 1.22 0.98 2kd2A4 THR 97 H -0.04 0.07 -0.24 -0.55 8.28 7.52 2kd2A4 THR 97 HA -0.08 0.18 0.72 -0.75 4.39 4.45 2kd2A4 THR 97 HB -0.12 0.00 -0.11 -0.04 4.32 4.06 2kd2A4 THR 97 HG23 -0.08 -0.02 0.14 -0.04 1.22 1.22 2kd2A4 SER 98 H -0.20 0.49 0.27 -0.55 8.46 8.47 2kd2A4 SER 98 HA -0.36 0.22 0.98 -0.75 4.49 4.58 2kd2A4 SER 98 HB2 -0.25 -0.00 0.12 -0.04 3.95 3.78 2kd2A4 SER 98 HB3 -1.37 0.01 -0.03 -0.04 3.93 2.51 2kd2A4 THR 99 H -0.74 0.18 0.30 -0.55 8.28 7.47 2kd2A4 THR 99 HA -0.49 0.31 1.07 -0.75 4.39 4.52 2kd2A4 THR 99 HB -0.24 0.00 0.15 -0.04 4.32 4.19 2kd2A4 THR 99 HG23 -0.08 0.03 -0.10 -0.04 1.22 1.02 2kd2A4 TRP 100 H 0.04 0.79 0.31 -0.55 7.97 8.56 2kd2A4 TRP 100 HA 0.01 0.26 0.99 -0.75 4.62 5.13 2kd2A4 TRP 100 HB2 0.02 -0.10 0.04 -0.04 3.23 3.15 2kd2A4 TRP 100 HB3 0.01 0.09 -0.09 -0.04 3.23 3.20 2kd2A4 TRP 100 HD1 0.01 0.28 -0.64 -0.04 7.22 6.84 2kd2A4 TRP 100 HE1 0.04 0.10 0.01 -0.04 10.20 10.30 2kd2A4 TRP 100 HE3 0.00 -0.01 -0.26 -0.04 7.59 7.28 2kd2A4 TRP 100 HZ2 0.11 0.27 -0.29 -0.04 7.44 7.49 2kd2A4 TRP 100 HZ3 -0.03 0.01 -0.28 -0.04 7.13 6.79 2kd2A4 TRP 100 HH2 0.01 0.01 -0.19 -0.04 7.19 6.98 2kd2A4 VAL 101 H 0.14 0.28 0.12 -0.55 8.24 8.23 2kd2A4 VAL 101 HA 0.09 0.23 1.01 -0.75 4.13 4.70 2kd2A4 VAL 101 HB 0.05 0.01 0.13 -0.04 2.12 2.28 2kd2A4 VAL 101 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 2kd2A4 VAL 101 HG23 0.03 0.00 -0.11 -0.04 0.95 0.83 2kd2A4 LEU 102 H 0.08 0.70 0.30 -0.55 8.37 8.91 2kd2A4 LEU 102 HA 0.04 0.15 0.80 -0.75 4.35 4.58 2kd2A4 LEU 102 HB2 0.01 0.02 -0.02 -0.04 1.64 1.61 2kd2A4 LEU 102 HB3 0.05 0.04 -0.27 -0.04 1.64 1.43 2kd2A4 LEU 102 HG 0.04 -0.05 -0.08 -0.04 1.64 1.52 2kd2A4 LEU 102 HD13 -0.02 -0.00 -0.21 -0.04 0.93 0.66 2kd2A4 LEU 102 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 2kd2A4 ARG 103 H 0.01 0.19 0.09 -0.55 8.46 8.20 2kd2A4 ARG 103 HA 0.02 0.11 0.55 -0.75 4.34 4.26 2kd2A4 ARG 103 HB2 0.01 0.01 0.18 -0.04 1.90 2.05 2kd2A4 ARG 103 HB3 0.01 0.02 -0.08 -0.04 1.80 1.72 2kd2A4 ARG 103 HG2 0.02 -0.00 -0.10 -0.04 1.67 1.54 2kd2A4 ARG 103 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 2kd2A4 ARG 103 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2kd2A4 ARG 103 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2kd2A4 LEU 104 H 0.03 0.33 0.55 -0.55 8.37 8.73 2kd2A4 LEU 104 HA 0.02 0.17 0.95 -0.75 4.35 4.73 2kd2A4 LEU 104 HB2 0.02 0.04 -0.16 -0.04 1.64 1.50 2kd2A4 LEU 104 HB3 0.05 0.01 -0.03 -0.04 1.64 1.62 2kd2A4 LEU 104 HG -0.02 0.01 0.09 -0.04 1.64 1.67 2kd2A4 LEU 104 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 2kd2A4 LEU 104 HD23 0.18 -0.02 -0.04 -0.04 0.89 0.97 2kd2A4 ASP 105 H 0.13 0.19 0.14 -0.55 8.40 8.32 2kd2A4 ASP 105 HA 0.07 0.04 0.32 -0.75 4.63 4.31 2kd2A4 ASP 105 HB2 0.05 -0.07 -0.32 -0.04 2.71 2.33 2kd2A4 ASP 105 HB3 0.03 0.11 0.15 -0.04 2.70 2.95 2kd2A4 GLY 106 H 0.05 0.02 -0.58 -0.55 8.43 7.37 2kd2A4 GLY 106 HA2 0.03 0.01 0.20 -0.51 4.01 3.73 2kd2A4 GLY 106 HA3 0.03 0.16 0.56 -0.51 4.01 4.25 2kd2A4 GLU 107 H 0.03 0.44 -0.43 -0.55 8.60 8.09 2kd2A4 GLU 107 HA 0.02 0.17 0.71 -0.75 4.29 4.43 2kd2A4 GLU 107 HB2 0.02 0.05 -0.16 -0.04 2.09 1.96 2kd2A4 GLU 107 HB3 0.02 -0.03 -0.04 -0.04 1.99 1.89 2kd2A4 GLU 107 HG2 0.02 -0.04 0.04 -0.04 2.34 2.31 2kd2A4 GLU 107 HG3 0.02 0.16 -0.26 -0.04 2.34 2.21 2kd2A4 ASP 108 H 0.02 0.17 0.06 -0.55 8.40 8.11 2kd2A4 ASP 108 HA 0.03 0.04 0.39 -0.75 4.63 4.33 2kd2A4 ASP 108 HB2 0.03 0.03 -0.02 -0.04 2.71 2.71 2kd2A4 ASP 108 HB3 0.02 0.01 0.05 -0.04 2.70 2.74 2kd2A4 LEU 109 H 0.03 0.27 0.62 -0.55 8.37 8.74 2kd2A4 LEU 109 HA 0.04 -0.02 0.51 -0.75 4.35 4.12 2kd2A4 LEU 109 HB2 0.04 0.01 0.24 -0.04 1.64 1.90 2kd2A4 LEU 109 HB3 0.05 0.01 0.18 -0.04 1.64 1.85 2kd2A4 LEU 109 HG 0.03 -0.08 -0.04 -0.04 1.64 1.51 2kd2A4 LEU 109 HD13 0.03 0.03 -0.15 -0.04 0.93 0.80 2kd2A4 LEU 109 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.73 2kd2A4 ARG 110 H 0.05 0.05 0.27 -0.55 8.46 8.29 2kd2A4 ARG 110 HA 0.08 0.20 0.95 -0.75 4.34 4.81 2kd2A4 ARG 110 HB2 0.05 0.07 0.11 -0.04 1.90 2.10 2kd2A4 ARG 110 HB3 0.08 -0.11 0.19 -0.04 1.80 1.92 2kd2A4 ARG 110 HG2 0.04 -0.01 -0.11 -0.04 1.67 1.55 2kd2A4 ARG 110 HG3 0.04 0.04 -0.03 -0.04 1.67 1.67 2kd2A4 ARG 110 HD2 0.01 0.01 -0.06 -0.04 3.22 3.14 2kd2A4 ARG 110 HD3 0.03 0.02 -0.05 -0.04 3.22 3.18 2kd2A4 VAL 111 H 0.15 0.78 0.38 -0.55 8.24 9.00 2kd2A4 VAL 111 HA 0.13 0.34 0.93 -0.75 4.13 4.78 2kd2A4 VAL 111 HB 0.59 -0.12 0.11 -0.04 2.12 2.66 2kd2A4 VAL 111 HG13 0.20 -0.02 -0.11 -0.04 0.97 0.99 2kd2A4 VAL 111 HG23 0.16 0.02 -0.10 -0.04 0.95 0.99 2kd2A4 VAL 112 H 0.17 0.46 0.36 -0.55 8.24 8.68 2kd2A4 VAL 112 HA -0.10 0.28 1.08 -0.75 4.13 4.64 2kd2A4 VAL 112 HB 0.14 -0.05 0.12 -0.04 2.12 2.29 2kd2A4 VAL 112 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.69 2kd2A4 VAL 112 HG23 0.00 0.04 -0.21 -0.04 0.95 0.74 2kd2A4 LEU 113 H -0.19 0.81 0.26 -0.55 8.37 8.70 2kd2A4 LEU 113 HA 0.06 0.40 1.03 -0.75 4.35 5.09 2kd2A4 LEU 113 HB2 0.41 -0.04 -0.12 -0.04 1.64 1.86 2kd2A4 LEU 113 HB3 -0.02 -0.09 0.13 -0.04 1.64 1.62 2kd2A4 LEU 113 HG -0.35 -0.07 -0.26 -0.04 1.64 0.92 2kd2A4 LEU 113 HD13 -0.03 0.10 -0.34 -0.04 0.93 0.61 2kd2A4 LEU 113 HD23 -0.11 -0.02 -0.15 -0.04 0.89 0.57 2kd2A4 GLU 114 H 0.00 0.48 0.16 -0.55 8.60 8.70 2kd2A4 GLU 114 HA -0.07 0.18 0.74 -0.75 4.29 4.38 2kd2A4 GLU 114 HB2 -0.05 0.10 0.12 -0.04 2.09 2.22 2kd2A4 GLU 114 HB3 -0.04 -0.21 0.05 -0.04 1.99 1.75 2kd2A4 GLU 114 HG2 -0.09 -0.02 0.06 -0.04 2.34 2.26 2kd2A4 GLU 114 HG3 -0.09 0.09 0.11 -0.04 2.34 2.41 2kd2A4 LYS 115 H -0.04 0.48 0.36 -0.55 8.42 8.67 2kd2A4 LYS 115 HA 0.01 0.06 0.46 -0.75 4.32 4.09 2kd2A4 LYS 115 HB2 0.00 0.22 0.27 -0.04 1.87 2.32 2kd2A4 LYS 115 HB3 0.03 0.01 0.07 -0.04 1.79 1.86 2kd2A4 LYS 115 HG2 0.05 -0.06 -0.12 -0.04 1.46 1.29 2kd2A4 LYS 115 HG3 0.05 -0.15 0.01 -0.04 1.46 1.33 2kd2A4 LYS 115 HD2 0.14 -0.00 0.01 -0.04 1.69 1.79 2kd2A4 LYS 115 HD3 0.22 -0.04 -0.05 -0.04 1.68 1.77 2kd2A4 LYS 115 HE2 0.05 -0.04 0.05 -0.04 2.99 3.01 2kd2A4 LYS 115 HE3 0.05 0.04 0.02 -0.04 2.99 3.07 2kd2A4 ASP 116 H -0.02 0.02 -0.23 -0.55 8.40 7.62 2kd2A4 ASP 116 HA -0.00 0.12 0.37 -0.75 4.63 4.35 2kd2A4 ASP 116 HB2 -0.03 -0.08 0.09 -0.04 2.71 2.65 2kd2A4 ASP 116 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 2kd2A4 THR 117 H 0.01 -0.00 -0.18 -0.55 8.28 7.55 2kd2A4 THR 117 HA 0.02 0.29 0.73 -0.75 4.39 4.68 2kd2A4 THR 117 HB 0.04 -0.05 0.03 -0.04 4.32 4.30 2kd2A4 THR 117 HG23 0.03 0.03 0.05 -0.04 1.22 1.28 2kd2A4 MET 118 H 0.02 0.16 -0.15 -0.55 8.47 7.95 2kd2A4 MET 118 HA -0.02 0.13 0.26 -0.75 4.52 4.14 2kd2A4 MET 118 HB2 0.06 0.17 -0.36 -0.04 2.15 1.98 2kd2A4 MET 118 HB3 0.07 -0.11 0.14 -0.04 2.03 2.10 2kd2A4 MET 118 HG2 0.10 -0.06 -0.06 -0.04 2.63 2.57 2kd2A4 MET 118 HG3 0.08 0.09 -0.14 -0.04 2.56 2.55 2kd2A4 MET 118 HE3 0.18 -0.03 -0.09 -0.04 2.10 2.12 2kd2A4 ASP 119 H 0.04 -0.09 -0.39 -0.55 8.40 7.41 2kd2A4 ASP 119 HA 0.06 0.11 0.53 -0.75 4.63 4.58 2kd2A4 ASP 119 HB2 0.08 -0.07 -0.00 -0.04 2.71 2.68 2kd2A4 ASP 119 HB3 0.18 0.00 -0.10 -0.04 2.70 2.74 2kd2A4 VAL 120 H 0.02 0.14 0.16 -0.55 8.24 8.02 2kd2A4 VAL 120 HA 0.05 0.29 0.94 -0.75 4.13 4.65 2kd2A4 VAL 120 HB -0.36 -0.06 0.01 -0.04 2.12 1.67 2kd2A4 VAL 120 HG13 -0.47 -0.00 -0.25 -0.04 0.97 0.20 2kd2A4 VAL 120 HG23 -0.25 0.01 -0.15 -0.04 0.95 0.52 2kd2A4 TRP 121 H 0.19 0.59 0.35 -0.55 7.97 8.56 2kd2A4 TRP 121 HA -0.05 0.33 1.07 -0.75 4.62 5.22 2kd2A4 TRP 121 HB2 -0.04 -0.00 -0.02 -0.04 3.23 3.12 2kd2A4 TRP 121 HB3 -0.03 -0.07 0.11 -0.04 3.23 3.20 2kd2A4 TRP 121 HD1 -0.02 -0.09 -0.17 -0.04 7.22 6.90 2kd2A4 TRP 121 HE1 -0.01 -0.00 -0.38 -0.04 10.20 9.77 2kd2A4 TRP 121 HE3 -0.03 -0.03 -0.21 -0.04 7.59 7.28 2kd2A4 TRP 121 HZ2 -0.01 0.09 -0.18 -0.04 7.44 7.30 2kd2A4 TRP 121 HZ3 -0.01 -0.01 -0.04 -0.04 7.13 7.03 2kd2A4 TRP 121 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.11 2kd2A4 CYS 122 H -0.42 0.74 0.20 -0.55 8.50 8.47 2kd2A4 CYS 122 HA 0.02 0.42 0.99 -0.75 4.58 5.26 2kd2A4 CYS 122 HB2 -0.13 0.05 -0.06 -0.04 2.97 2.79 2kd2A4 CYS 122 HB3 -0.04 -0.02 -0.12 -0.04 2.97 2.75 2kd2A4 ASN 123 H 0.03 0.22 0.21 -0.55 8.53 8.45 2kd2A4 ASN 123 HA 0.03 0.02 0.37 -0.75 4.76 4.43 2kd2A4 ASN 123 HB2 -0.05 0.08 -0.33 -0.04 2.88 2.54 2kd2A4 ASN 123 HB3 -0.02 0.05 0.20 -0.04 2.79 2.98 2kd2A4 ASN 123 HD21 0.02 0.03 -0.09 -0.04 7.03 6.96 2kd2A4 ASN 123 HD22 0.02 0.03 0.05 -0.04 7.74 7.80 2kd2A4 GLY 124 H 0.17 0.08 -0.14 -0.55 8.43 7.99 2kd2A4 GLY 124 HA2 0.60 -0.02 0.21 -0.51 4.01 4.29 2kd2A4 GLY 124 HA3 0.20 0.04 0.33 -0.51 4.01 4.07 2kd2A4 GLN 125 H -0.63 0.08 -0.48 -0.55 8.47 6.89 2kd2A4 GLN 125 HA -0.59 0.07 0.72 -0.75 4.36 3.81 2kd2A4 GLN 125 HB2 -0.26 0.21 -0.09 -0.04 2.15 1.96 2kd2A4 GLN 125 HB3 -0.39 0.06 0.00 -0.04 2.02 1.65 2kd2A4 GLN 125 HG2 -0.14 0.10 0.19 -0.04 2.40 2.51 2kd2A4 GLN 125 HG3 -0.12 -0.01 0.01 -0.04 2.39 2.23 2kd2A4 GLN 125 HE21 -0.12 -0.00 0.03 -0.04 6.97 6.84 2kd2A4 GLN 125 HE22 -0.10 -0.04 0.03 -0.04 7.69 7.54 2kd2A4 LYS 126 H -0.90 0.11 0.16 -0.55 8.42 7.23 2kd2A4 LYS 126 HA -1.20 0.11 0.62 -0.75 4.32 3.09 2kd2A4 LYS 126 HB2 -0.42 -0.02 0.12 -0.04 1.87 1.50 2kd2A4 LYS 126 HB3 -0.26 0.01 0.06 -0.04 1.79 1.55 2kd2A4 LYS 126 HG2 -0.05 0.19 0.08 -0.04 1.46 1.65 2kd2A4 LYS 126 HG3 0.13 -0.04 0.15 -0.04 1.46 1.65 2kd2A4 LYS 126 HD2 0.19 -0.02 0.03 -0.04 1.69 1.84 2kd2A4 LYS 126 HD3 0.23 -0.02 0.02 -0.04 1.68 1.87 2kd2A4 LYS 126 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 2kd2A4 LYS 126 HE3 0.02 0.07 -0.01 -0.04 2.99 3.02 2kd2A4 MET 127 H -0.15 0.21 0.34 -0.55 8.47 8.32 2kd2A4 MET 127 HA -0.13 0.21 0.92 -0.75 4.52 4.76 2kd2A4 MET 127 HB2 -0.18 0.00 0.07 -0.04 2.15 2.00 2kd2A4 MET 127 HB3 -0.14 -0.06 0.00 -0.04 2.03 1.80 2kd2A4 MET 127 HG2 -0.27 0.05 -0.49 -0.04 2.63 1.89 2kd2A4 MET 127 HG3 -0.26 -0.13 -0.38 -0.04 2.56 1.74 2kd2A4 MET 127 HE3 -0.04 0.03 -0.16 -0.04 2.10 1.90 2kd2A4 GLU 128 H 0.02 0.21 0.13 -0.55 8.60 8.42 2kd2A4 GLU 128 HA 0.04 0.16 1.03 -0.75 4.29 4.78 2kd2A4 GLU 128 HB2 0.03 -0.04 0.16 -0.04 2.09 2.20 2kd2A4 GLU 128 HB3 0.05 0.07 0.11 -0.04 1.99 2.19 2kd2A4 GLU 128 HG2 0.03 0.05 0.07 -0.04 2.34 2.44 2kd2A4 GLU 128 HG3 0.00 -0.02 -0.12 -0.04 2.34 2.16 2kd2A4 THR 129 H 0.09 0.15 0.08 -0.55 8.28 8.05 2kd2A4 THR 129 HA 0.26 0.28 0.47 -0.75 4.39 4.63 2kd2A4 THR 129 HB 0.22 -0.30 0.06 -0.04 4.32 4.25 2kd2A4 THR 129 HG23 0.19 0.04 -0.13 -0.04 1.22 1.28 2kd2A4 ALA 130 H 0.16 -0.28 0.28 -0.55 8.40 8.01 2kd2A4 ALA 130 HA 0.10 0.28 0.92 -0.75 4.34 4.88 2kd2A4 ALA 130 HB3 0.20 -0.00 0.16 -0.04 1.41 1.73 2kd2A4 GLY 131 H 0.12 -0.20 0.18 -0.55 8.43 7.99 2kd2A4 GLY 131 HA2 0.11 -0.02 0.22 -0.51 4.01 3.81 2kd2A4 GLY 131 HA3 0.10 0.13 0.34 -0.51 4.01 4.06 2kd2A4 GLU 132 H 0.13 0.22 -0.05 -0.55 8.60 8.35 2kd2A4 GLU 132 HA 0.13 0.18 0.63 -0.75 4.29 4.47 2kd2A4 GLU 132 HB2 0.26 0.01 0.13 -0.04 2.09 2.45 2kd2A4 GLU 132 HB3 0.14 -0.06 0.10 -0.04 1.99 2.13 2kd2A4 GLU 132 HG2 0.06 0.01 -0.06 -0.04 2.34 2.31 2kd2A4 GLU 132 HG3 0.08 0.08 -0.01 -0.04 2.34 2.45 2kd2A4 PHE 133 H 0.22 0.28 0.19 -0.55 8.34 8.48 2kd2A4 PHE 133 HA 0.03 0.04 0.62 -0.75 4.62 4.56 2kd2A4 PHE 133 HB2 0.03 0.01 0.10 -0.04 3.15 3.26 2kd2A4 PHE 133 HB3 0.02 -0.01 0.17 -0.04 3.06 3.20 2kd2A4 PHE 133 HD2 0.03 -0.07 -0.05 -0.04 7.28 7.14 2kd2A4 PHE 133 HE2 0.02 -0.06 -0.06 -0.04 7.38 7.24 2kd2A4 PHE 133 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.24 2kd2A4 VAL 134 H -0.29 0.32 0.21 -0.55 8.24 7.92 2kd2A4 VAL 134 HA -0.11 0.17 0.67 -0.75 4.13 4.11 2kd2A4 VAL 134 HB -0.10 -0.14 0.11 -0.04 2.12 1.95 2kd2A4 VAL 134 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.80 2kd2A4 VAL 134 HG23 -0.16 0.04 -0.35 -0.04 0.95 0.44 2kd2A4 ASP 135 H -0.11 0.13 0.11 -0.55 8.40 7.98 2kd2A4 ASP 135 HA -0.12 0.10 0.38 -0.75 4.63 4.24 2kd2A4 ASP 135 HB2 -0.07 -0.04 0.13 -0.04 2.71 2.70 2kd2A4 ASP 135 HB3 -0.06 0.03 -0.00 -0.04 2.70 2.63 2kd2A4 ASP 136 H -0.17 0.00 -0.49 -0.55 8.40 7.19 2kd2A4 ASP 136 HA -0.15 0.12 0.56 -0.75 4.63 4.41 2kd2A4 ASP 136 HB2 -0.07 -0.08 -0.23 -0.04 2.71 2.30 2kd2A4 ASP 136 HB3 -0.06 -0.02 0.07 -0.04 2.70 2.65 2kd2A4 GLY 137 H -0.20 0.21 0.05 -0.55 8.43 7.95 2kd2A4 GLY 137 HA2 -0.02 -0.11 0.30 -0.51 4.01 3.67 2kd2A4 GLY 137 HA3 -0.06 0.32 0.94 -0.51 4.01 4.71 2kd2A4 THR 138 H 0.02 0.36 0.08 -0.55 8.28 8.19 2kd2A4 THR 138 HA 0.06 0.21 0.88 -0.75 4.39 4.79 2kd2A4 THR 138 HB 0.14 -0.05 -0.09 -0.04 4.32 4.29 2kd2A4 THR 138 HG23 0.26 0.03 -0.18 -0.04 1.22 1.29 2kd2A4 GLU 139 H 0.03 0.56 0.13 -0.55 8.60 8.77 2kd2A4 GLU 139 HA -0.09 0.19 1.01 -0.75 4.29 4.64 2kd2A4 GLU 139 HB2 0.02 -0.02 0.21 -0.04 2.09 2.27 2kd2A4 GLU 139 HB3 -0.26 0.02 0.00 -0.04 1.99 1.71 2kd2A4 GLU 139 HG2 -0.04 0.05 -0.14 -0.04 2.34 2.18 2kd2A4 GLU 139 HG3 -0.01 0.03 -0.07 -0.04 2.34 2.24 2kd2A4 THR 140 H -0.03 0.56 0.18 -0.55 8.28 8.44 2kd2A4 THR 140 HA 0.02 -0.17 0.71 -0.75 4.39 4.19 2kd2A4 THR 140 HB 0.33 -0.09 0.10 -0.04 4.32 4.62 2kd2A4 THR 140 HG23 0.14 -0.00 0.04 -0.04 1.22 1.36 2kd2A4 HIS 141 H 0.04 -0.06 0.35 -0.55 8.41 8.19 2kd2A4 HIS 141 HA -0.16 0.22 0.96 -0.75 4.63 4.90 2kd2A4 HIS 141 HB2 -0.01 -0.02 0.21 -0.04 3.26 3.39 2kd2A4 HIS 141 HB3 -0.07 0.09 0.01 -0.04 3.20 3.18 2kd2A4 HIS 141 HD2 -0.01 -0.08 0.10 -0.04 6.97 6.94 2kd2A4 HIS 141 HE1 -0.27 0.01 -0.10 -0.04 7.75 7.34 2kd2A4 PHE 142 H -0.68 0.39 0.23 -0.55 8.34 7.73 2kd2A4 PHE 142 HA 0.06 0.43 1.12 -0.75 4.62 5.48 2kd2A4 PHE 142 HB2 0.02 0.05 -0.12 -0.04 3.15 3.07 2kd2A4 PHE 142 HB3 0.04 -0.11 -0.37 -0.04 3.06 2.58 2kd2A4 PHE 142 HD2 0.02 -0.02 -0.27 -0.04 7.28 6.98 2kd2A4 PHE 142 HE2 -0.04 -0.05 -0.12 -0.04 7.38 7.13 2kd2A4 PHE 142 HZ -0.16 -0.02 -0.28 -0.04 7.32 6.82 2kd2A4 SER 143 H 0.14 0.24 0.20 -0.55 8.46 8.48 2kd2A4 SER 143 HA 0.06 0.10 0.58 -0.75 4.49 4.47 2kd2A4 SER 143 HB2 0.04 0.04 0.06 -0.04 3.95 4.04 2kd2A4 SER 143 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 2kd2A4 VAL 144 H 0.08 0.32 -0.04 -0.55 8.24 8.05 2kd2A4 VAL 144 HA 0.07 0.15 0.67 -0.75 4.13 4.27 2kd2A4 VAL 144 HB 0.16 -0.12 0.04 -0.04 2.12 2.16 2kd2A4 VAL 144 HG13 0.10 -0.01 -0.10 -0.04 0.97 0.92 2kd2A4 VAL 144 HG23 0.22 0.06 -0.32 -0.04 0.95 0.87 2kd2A4 GLY 145 H 0.01 0.21 0.04 -0.55 8.43 8.14 2kd2A4 GLY 145 HA2 -0.03 0.09 0.38 -0.51 4.01 3.94 2kd2A4 GLY 145 HA3 -0.04 -0.01 0.45 -0.51 4.01 3.90 2kd2A4 ASN 146 H -0.23 0.12 0.30 -0.55 8.53 8.17 2kd2A4 ASN 146 HA -0.09 0.24 0.91 -0.75 4.76 5.06 2kd2A4 ASN 146 HB2 -0.13 -0.02 0.02 -0.04 2.88 2.71 2kd2A4 ASN 146 HB3 -0.30 -0.02 0.13 -0.04 2.79 2.56 2kd2A4 ASN 146 HD21 -0.12 -0.03 0.11 -0.04 7.03 6.95 2kd2A4 ASN 146 HD22 -0.04 0.00 0.08 -0.04 7.74 7.74 2kd2A4 HIS 147 H -0.04 0.48 -0.07 -0.55 8.41 8.24 2kd2A4 HIS 147 HA 0.00 0.24 0.92 -0.75 4.63 5.04 2kd2A4 HIS 147 HB2 0.02 0.10 0.12 -0.04 3.26 3.47 2kd2A4 HIS 147 HB3 0.01 -0.16 0.14 -0.04 3.20 3.14 2kd2A4 HIS 147 HD2 0.02 -0.04 0.02 -0.04 6.97 6.92 2kd2A4 HIS 147 HE1 0.00 0.04 -0.01 -0.04 7.75 7.74 2kd2A4 ASP 148 H 0.12 0.12 0.05 -0.55 8.40 8.14 2kd2A4 ASP 148 HA 0.04 0.17 0.78 -0.75 4.63 4.87 2kd2A4 ASP 148 HB2 0.03 0.09 -0.15 -0.04 2.71 2.65 2kd2A4 ASP 148 HB3 0.05 -0.06 0.15 -0.04 2.70 2.80 2kd2A4 CYS 149 H -0.00 0.17 0.08 -0.55 8.50 8.20 2kd2A4 CYS 149 HA -0.17 0.14 0.97 -0.75 4.58 4.77 2kd2A4 CYS 149 HB2 0.13 0.07 -0.02 -0.04 2.97 3.12 2kd2A4 CYS 149 HB3 -0.04 0.02 0.05 -0.04 2.97 2.96 2kd2A4 TYR 150 H -0.59 0.61 0.40 -0.55 8.29 8.15 2kd2A4 TYR 150 HA -1.36 0.02 0.72 -0.75 4.56 3.19 2kd2A4 TYR 150 HB2 -0.37 0.13 0.01 -0.04 3.06 2.79 2kd2A4 TYR 150 HB3 -0.29 0.06 -0.18 -0.04 2.98 2.53 2kd2A4 TYR 150 HD2 -0.16 0.04 -0.33 -0.04 7.15 6.66 2kd2A4 TYR 150 HE2 -0.07 -0.04 -0.06 -0.04 6.85 6.64 2kd2A4 ILE 151 H 0.08 0.43 0.25 -0.55 8.25 8.46 2kd2A4 ILE 151 HA -0.22 0.10 0.79 -0.75 4.18 4.10 2kd2A4 ILE 151 HB 0.26 -0.01 0.14 -0.04 1.89 2.24 2kd2A4 ILE 151 HG12 -0.68 -0.02 -0.19 -0.04 1.49 0.57 2kd2A4 ILE 151 HG13 0.27 -0.03 -0.19 -0.04 1.21 1.21 2kd2A4 ILE 151 HG23 0.13 -0.01 -0.31 -0.04 0.93 0.69 2kd2A4 ILE 151 HD13 0.16 0.01 -0.17 -0.04 0.88 0.83 2kd2A4 LYS 152 H -0.11 0.71 0.25 -0.55 8.42 8.72 2kd2A4 LYS 152 HA 0.08 0.06 0.68 -0.75 4.32 4.38 2kd2A4 LYS 152 HB2 0.18 -0.02 0.08 -0.04 1.87 2.07 2kd2A4 LYS 152 HB3 0.00 0.12 0.28 -0.04 1.79 2.15 2kd2A4 LYS 152 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.22 2kd2A4 LYS 152 HG3 0.04 0.04 -0.05 -0.04 1.46 1.45 2kd2A4 LYS 152 HD2 0.08 -0.02 -0.03 -0.04 1.69 1.68 2kd2A4 LYS 152 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 2kd2A4 LYS 152 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.88 2kd2A4 LYS 152 HE3 0.02 0.04 -0.07 -0.04 2.99 2.94 2kd2A4 ALA 153 H 0.07 0.51 0.48 -0.55 8.40 8.91 2kd2A4 ALA 153 HA 0.06 0.14 0.87 -0.75 4.34 4.66 2kd2A4 ALA 153 HB3 0.17 -0.06 0.08 -0.04 1.41 1.55 2kd2A4 VAL 154 H -0.08 0.50 0.25 -0.55 8.24 8.37 2kd2A4 VAL 154 HA -0.02 0.08 0.90 -0.75 4.13 4.34 2kd2A4 VAL 154 HB -0.01 -0.02 0.11 -0.04 2.12 2.16 2kd2A4 VAL 154 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2kd2A4 VAL 154 HG23 0.00 0.08 -0.29 -0.04 0.95 0.70 2kd2A4 SER 155 H -0.01 0.12 0.09 -0.55 8.46 8.12 2kd2A4 SER 155 HA -0.01 0.14 0.82 -0.75 4.49 4.68 2kd2A4 SER 155 HB2 0.03 0.07 0.02 -0.04 3.95 4.04 2kd2A4 SER 155 HB3 0.03 -0.09 0.05 -0.04 3.93 3.88 2kd2A4 SER 156 H 0.00 0.73 0.31 -0.55 8.46 8.95 2kd2A4 SER 156 HA 0.00 0.15 0.69 -0.75 4.49 4.58 2kd2A4 SER 156 HB2 -0.00 0.08 -0.05 -0.04 3.95 3.93 2kd2A4 SER 156 HB3 -0.00 0.00 -0.15 -0.04 3.93 3.74 2kd2A4 GLY 157 H 0.01 0.31 0.13 -0.55 8.43 8.33 2kd2A4 GLY 157 HA2 0.01 0.11 0.30 -0.51 4.01 3.91 2kd2A4 GLY 157 HA3 0.01 -0.03 0.99 -0.51 4.01 4.47 2kd2A4 LYS 158 H 0.01 0.08 0.20 -0.55 8.42 8.16 2kd2A4 LYS 158 HA 0.01 0.20 0.59 -0.75 4.32 4.37 2kd2A4 LYS 158 HB2 0.01 -0.09 0.16 -0.04 1.87 1.91 2kd2A4 LYS 158 HB3 0.01 0.08 0.03 -0.04 1.79 1.88 2kd2A4 LYS 158 HG2 0.01 0.06 0.05 -0.04 1.46 1.54 2kd2A4 LYS 158 HG3 0.01 -0.04 0.00 -0.04 1.46 1.40 2kd2A4 LYS 158 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 2kd2A4 LYS 158 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2kd2A4 LYS 158 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2kd2A4 LYS 158 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 2kd2A4 ARG 159 H 0.02 -0.28 -0.06 -0.55 8.46 7.59 2kd2A4 ARG 159 HA 0.03 0.18 0.37 -0.75 4.34 4.18 2kd2A4 ARG 159 HB2 0.04 0.05 -0.03 -0.04 1.90 1.92 2kd2A4 ARG 159 HB3 0.03 0.21 -0.01 -0.04 1.80 1.99 2kd2A4 ARG 159 HG2 0.02 -0.17 -0.25 -0.04 1.67 1.23 2kd2A4 ARG 159 HG3 0.02 -0.00 -0.09 -0.04 1.67 1.56 2kd2A4 ARG 159 HD2 0.02 0.05 -0.08 -0.04 3.22 3.17 2kd2A4 ARG 159 HD3 0.02 0.06 -0.09 -0.04 3.22 3.17 2kd2A4 LYS 160 H 0.02 -0.05 0.10 -0.55 8.42 7.94 2kd2A4 LYS 160 HA 0.04 0.17 0.43 -0.75 4.32 4.20 2kd2A4 LYS 160 HB2 0.04 0.07 -0.33 -0.04 1.87 1.61 2kd2A4 LYS 160 HB3 0.03 0.01 0.01 -0.04 1.79 1.80 2kd2A4 LYS 160 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 2kd2A4 LYS 160 HG3 0.06 0.03 0.03 -0.04 1.46 1.54 2kd2A4 LYS 160 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2kd2A4 LYS 160 HD3 0.03 0.01 0.00 -0.04 1.68 1.68 2kd2A4 LYS 160 HE2 0.04 0.01 -0.04 -0.04 2.99 2.97 2kd2A4 LYS 160 HE3 0.01 0.03 -0.03 -0.04 2.99 2.97 2kd2A4 GLU 161 H 0.02 -0.18 0.12 -0.55 8.60 8.01 2kd2A4 GLU 161 HA 0.01 0.09 0.47 -0.75 4.29 4.10 2kd2A4 GLU 161 HB2 0.01 -0.38 0.35 -0.04 2.09 2.04 2kd2A4 GLU 161 HB3 0.01 0.16 0.27 -0.04 1.99 2.39 2kd2A4 GLU 161 HG2 0.01 0.06 0.02 -0.04 2.34 2.38 2kd2A4 GLU 161 HG3 0.01 0.05 0.11 -0.04 2.34 2.47 2kd2A4 GLY 162 H 0.01 0.53 0.23 -0.55 8.43 8.66 2kd2A4 GLY 162 HA2 0.01 0.22 0.88 -0.51 4.01 4.61 2kd2A4 GLY 162 HA3 0.01 -0.01 0.29 -0.51 4.01 3.78 2kd2A4 ILE 163 H -0.00 0.24 0.18 -0.55 8.25 8.12 2kd2A4 ILE 163 HA -0.05 0.22 0.91 -0.75 4.18 4.50 2kd2A4 ILE 163 HB -0.04 -0.01 -0.05 -0.04 1.89 1.76 2kd2A4 ILE 163 HG12 0.01 -0.00 -0.15 -0.04 1.49 1.31 2kd2A4 ILE 163 HG13 0.02 -0.06 -0.68 -0.04 1.21 0.45 2kd2A4 ILE 163 HG23 -0.24 -0.01 -0.26 -0.04 0.93 0.38 2kd2A4 ILE 163 HD13 0.07 0.01 -0.13 -0.04 0.88 0.80 2kd2A4 ILE 164 H -0.14 0.64 0.25 -0.55 8.25 8.45 2kd2A4 ILE 164 HA -0.07 0.11 0.93 -0.75 4.18 4.41 2kd2A4 ILE 164 HB -0.01 0.04 0.10 -0.04 1.89 1.97 2kd2A4 ILE 164 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.39 2kd2A4 ILE 164 HG13 -0.02 0.08 -0.63 -0.04 1.21 0.60 2kd2A4 ILE 164 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.83 2kd2A4 ILE 164 HD13 -0.00 0.01 -0.15 -0.04 0.88 0.69 2kd2A4 HIS 165 H 0.16 0.16 0.12 -0.55 8.41 8.30 2kd2A4 HIS 165 HA 0.14 0.23 0.87 -0.75 4.63 5.12 2kd2A4 HIS 165 HB2 0.57 -0.03 -0.03 -0.04 3.26 3.73 2kd2A4 HIS 165 HB3 0.28 0.00 -0.16 -0.04 3.20 3.27 2kd2A4 HIS 165 HD2 0.14 -0.01 -0.05 -0.04 6.97 7.01 2kd2A4 HIS 165 HE1 0.10 0.05 -0.15 -0.04 7.75 7.70 2kd2A4 THR 166 H 0.09 0.62 0.06 -0.55 8.28 8.51 2kd2A4 THR 166 HA 0.13 0.15 0.95 -0.75 4.39 4.86 2kd2A4 THR 166 HB -0.05 -0.03 0.06 -0.04 4.32 4.25 2kd2A4 THR 166 HG23 0.08 0.01 0.00 -0.04 1.22 1.27 2kd2A4 LEU 167 H -1.17 0.19 0.05 -0.55 8.37 6.90 2kd2A4 LEU 167 HA -0.69 0.01 0.52 -0.75 4.35 3.44 2kd2A4 LEU 167 HB2 -2.19 -0.04 -0.04 -0.04 1.64 -0.67 2kd2A4 LEU 167 HB3 -1.57 0.06 0.03 -0.04 1.64 0.12 2kd2A4 LEU 167 HG -0.34 0.03 -0.39 -0.04 1.64 0.90 2kd2A4 LEU 167 HD13 -0.15 -0.00 -0.16 -0.04 0.93 0.58 2kd2A4 LEU 167 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.70 2kd2A4 ILE 168 H -0.55 0.48 0.36 -0.55 8.25 7.99 2kd2A4 ILE 168 HA -0.33 0.39 0.91 -0.75 4.18 4.40 2kd2A4 ILE 168 HB -1.46 0.02 0.13 -0.04 1.89 0.54 2kd2A4 ILE 168 HG12 -0.23 0.06 -0.27 -0.04 1.49 1.00 2kd2A4 ILE 168 HG13 -0.33 0.13 -0.26 -0.04 1.21 0.72 2kd2A4 ILE 168 HG23 -0.21 -0.05 -0.32 -0.04 0.93 0.31 2kd2A4 ILE 168 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.72 2kd2A4 VAL 169 H -0.21 0.68 0.19 -0.55 8.24 8.34 2kd2A4 VAL 169 HA -0.19 0.11 1.02 -0.75 4.13 4.32 2kd2A4 VAL 169 HB -0.12 0.09 0.05 -0.04 2.12 2.10 2kd2A4 VAL 169 HG13 -0.14 -0.02 -0.12 -0.04 0.97 0.66 2kd2A4 VAL 169 HG23 -0.11 0.02 -0.24 -0.04 0.95 0.58 2kd2A4 ASP 170 H -0.05 0.30 0.12 -0.55 8.40 8.23 2kd2A4 ASP 170 HA 0.01 0.06 0.33 -0.75 4.63 4.28 2kd2A4 ASP 170 HB2 -0.07 0.16 -0.27 -0.04 2.71 2.50 2kd2A4 ASP 170 HB3 -0.02 0.04 0.23 -0.04 2.70 2.91 2kd2A4 ASN 171 H 0.03 0.05 -0.24 -0.55 8.53 7.83 2kd2A4 ASN 171 HA 0.07 -0.01 0.19 -0.75 4.76 4.25 2kd2A4 ASN 171 HB2 0.04 -0.07 -0.35 -0.04 2.88 2.46 2kd2A4 ASN 171 HB3 0.01 0.12 0.27 -0.04 2.79 3.16 2kd2A4 ASN 171 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.97 2kd2A4 ASN 171 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.71 2kd2A4 ARG 172 H -0.10 -0.03 -0.38 -0.55 8.46 7.40 2kd2A4 ARG 172 HA -0.04 0.11 0.83 -0.75 4.34 4.49 2kd2A4 ARG 172 HB2 -0.07 0.10 0.09 -0.04 1.90 1.97 2kd2A4 ARG 172 HB3 -0.04 0.02 0.03 -0.04 1.80 1.76 2kd2A4 ARG 172 HG2 -0.02 -0.02 -0.04 -0.04 1.67 1.54 2kd2A4 ARG 172 HG3 -0.03 0.16 -0.69 -0.04 1.67 1.07 2kd2A4 ARG 172 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 2kd2A4 ARG 172 HD3 -0.05 -0.04 -0.01 -0.04 3.22 3.08 2kd2A4 GLU 173 H -0.04 0.13 0.10 -0.55 8.60 8.24 2kd2A4 GLU 173 HA -0.11 0.09 0.46 -0.75 4.29 3.98 2kd2A4 GLU 173 HB2 -0.02 -0.02 0.12 -0.04 2.09 2.12 2kd2A4 GLU 173 HB3 -0.02 0.01 -0.04 -0.04 1.99 1.90 2kd2A4 GLU 173 HG2 -0.01 0.03 -0.05 -0.04 2.34 2.27 2kd2A4 GLU 173 HG3 -0.05 0.02 0.03 -0.04 2.34 2.31 2kd2A4 ILE 174 H -0.12 0.33 0.27 -0.55 8.25 8.18 2kd2A4 ILE 174 HA -0.01 0.21 0.96 -0.75 4.18 4.59 2kd2A4 ILE 174 HB -0.30 -0.03 0.04 -0.04 1.89 1.56 2kd2A4 ILE 174 HG12 -0.11 0.16 -0.51 -0.04 1.49 0.99 2kd2A4 ILE 174 HG13 -0.21 -0.16 -0.42 -0.04 1.21 0.38 2kd2A4 ILE 174 HG23 0.12 0.02 -0.19 -0.04 0.93 0.85 2kd2A4 ILE 174 HD13 -0.04 -0.02 -0.14 -0.04 0.88 0.64 2kd2A4 PRO 175 HA 0.14 -0.00 0.51 -0.51 4.44 4.57 2kd2A4 PRO 175 HB2 0.08 0.10 0.05 -0.04 2.28 2.47 2kd2A4 PRO 175 HB3 0.07 0.00 0.13 -0.04 2.02 2.18 2kd2A4 PRO 175 HG2 0.09 0.04 0.16 -0.04 2.03 2.28 2kd2A4 PRO 175 HG3 0.05 0.04 0.11 -0.04 2.03 2.19 2kd2A4 PRO 175 HD2 0.07 0.09 0.25 -0.04 3.68 4.04 2kd2A4 PRO 175 HD3 0.04 0.18 0.16 -0.04 3.65 4.00 2kd2A4 GLU 176 H 0.18 0.06 0.26 -0.55 8.60 8.54 2kd2A4 GLU 176 HA -0.02 0.29 0.83 -0.75 4.29 4.63 2kd2A4 GLU 176 HB2 0.25 0.03 0.19 -0.04 2.09 2.52 2kd2A4 GLU 176 HB3 -0.01 -0.06 0.02 -0.04 1.99 1.91 2kd2A4 GLU 176 HG2 -1.02 0.21 0.20 -0.04 2.34 1.69 2kd2A4 GLU 176 HG3 -0.02 0.06 0.09 -0.04 2.34 2.42 2kd2A4 LEU 177 H -0.28 0.36 0.37 -0.55 8.37 8.28 2kd2A4 LEU 177 HA -0.04 0.13 1.01 -0.75 4.35 4.69 2kd2A4 LEU 177 HB2 -0.06 0.01 -0.04 -0.04 1.64 1.51 2kd2A4 LEU 177 HB3 -0.14 -0.04 0.17 -0.04 1.64 1.60 2kd2A4 LEU 177 HG -0.06 0.04 -0.21 -0.04 1.64 1.37 2kd2A4 LEU 177 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2kd2A4 LEU 177 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.72 2kd2A4 THR 178 H -0.04 0.10 0.13 -0.55 8.28 7.93 2kd2A4 THR 178 HA -0.05 0.10 0.45 -0.75 4.39 4.14 2kd2A4 THR 178 HB -0.08 0.21 0.12 -0.04 4.32 4.53 2kd2A4 THR 178 HG23 -0.03 -0.03 -0.19 -0.04 1.22 0.93 2kd2A4 GLN 179 H -0.02 0.01 0.08 -0.55 8.47 7.99 2kd2A4 GLN 179 HA -0.01 0.30 0.79 -0.75 4.36 4.68 2kd2A4 GLN 179 HB2 -0.00 -0.03 -0.01 -0.04 2.15 2.07 2kd2A4 GLN 179 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2kd2A4 GLN 179 HG2 -0.00 0.02 0.07 -0.04 2.40 2.45 2kd2A4 GLN 179 HG3 -0.00 0.03 0.01 -0.04 2.39 2.38 2kd2A4 GLN 179 HE21 0.00 -0.00 0.03 -0.04 6.97 6.97 2kd2A4 GLN 179 HE22 0.01 0.01 0.02 -0.04 7.69 7.68