============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 3 0.900 -170.136 117.773 -99.157 -99.200 -91.000 HIS 6 0.900 -174.651 108.114-101.347 -99.200 -91.000 TRP 11 1.040 -165.266 116.205-105.938 -99.200 -91.000 TRP6 11 1.020 -164.607 114.286-107.153 -99.200 -91.000 TYR 14 0.840 -176.161 113.451-115.851 -99.200 -91.000 TYR 19 0.840 -169.713 113.438-114.152 -99.200 -91.000 TYR 20 0.840 -161.706 118.742-109.096 -99.200 -91.000 TRP 28 1.040 -154.812 111.493-121.158 -99.200 -91.000 TRP6 28 1.020 -154.091 109.404-120.344 -99.200 -91.000 PHE 53 1.000 -173.884 116.692-116.693 -99.200 -91.000 TRP 62 1.040 -156.070 116.295-121.055 -99.200 -91.000 TRP6 62 1.020 -155.222 115.832-123.186 -99.200 -91.000 PHE 66 1.000 -153.781 104.611-122.900 -99.200 -91.000 HIS 71 0.900 -153.039 102.032-138.272 -99.200 -91.000 HIS 72 0.900 -150.107 100.196-131.515 -99.200 -91.000 TRP 74 1.040 -158.207 105.993-131.057 -99.200 -91.000 TRP6 74 1.020 -157.321 107.896-129.995 -99.200 -91.000 PHE 82 1.000 -164.214 105.510-126.248 -99.200 -91.000 HIS 84 0.900 -169.541 106.139-127.139 -99.200 -91.000 TYR 111 0.840 -157.340 117.841-113.414 -99.200 -91.000 HIS 112 0.900 -164.316 118.794-116.483 -99.200 -91.000 HIS 115 0.900 -165.496 109.058-106.813 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ciiJ1 ALA 113 HA 0.04 -0.02 0.12 -0.75 4.34 3.73 3ciiJ1 ALA 113 HB3 0.03 -0.02 0.09 -0.04 1.41 1.47 3ciiJ1 ARG 114 H 0.04 0.24 0.13 -0.55 8.46 8.32 3ciiJ1 ARG 114 HA 0.05 0.12 0.85 -0.75 4.34 4.60 3ciiJ1 ARG 114 HB2 -0.02 -0.02 0.01 -0.04 1.90 1.84 3ciiJ1 ARG 114 HB3 -0.05 -0.00 0.07 -0.04 1.80 1.77 3ciiJ1 ARG 114 HG2 0.01 0.01 -0.32 -0.04 1.67 1.33 3ciiJ1 ARG 114 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.55 3ciiJ1 ARG 114 HD2 -0.03 -0.02 -0.02 -0.04 3.22 3.11 3ciiJ1 ARG 114 HD3 0.00 0.08 -0.10 -0.04 3.22 3.16 3ciiJ1 HIS 115 H -0.19 0.12 0.10 -0.55 8.41 7.90 3ciiJ1 HIS 115 HA 0.03 0.16 0.69 -0.75 4.63 4.76 3ciiJ1 HIS 115 HB2 0.05 0.01 0.19 -0.04 3.26 3.47 3ciiJ1 HIS 115 HB3 0.04 -0.01 -0.03 -0.04 3.20 3.16 3ciiJ1 HIS 115 HD2 0.02 -0.01 0.02 -0.04 6.97 6.95 3ciiJ1 HIS 115 HE1 -0.05 0.08 -0.09 -0.04 7.75 7.65 3ciiJ1 CYS 116 H 0.21 0.17 0.15 -0.55 8.50 8.47 3ciiJ1 CYS 116 HA 0.01 0.05 0.46 -0.75 4.58 4.35 3ciiJ1 CYS 116 HB2 0.10 0.05 0.12 -0.04 2.97 3.19 3ciiJ1 CYS 116 HB3 0.14 0.07 0.08 -0.04 2.97 3.22 3ciiJ1 GLY 117 H -0.05 0.11 0.19 -0.55 8.43 8.13 3ciiJ1 GLY 117 HA2 -0.14 0.19 0.44 -0.51 4.01 3.99 3ciiJ1 GLY 117 HA3 -0.16 0.01 0.34 -0.51 4.01 3.68 3ciiJ1 HIS 118 H 0.06 -0.02 -0.24 -0.55 8.41 7.67 3ciiJ1 HIS 118 HA -0.05 0.19 0.76 -0.75 4.63 4.77 3ciiJ1 HIS 118 HB2 -0.01 -0.07 -0.02 -0.04 3.26 3.13 3ciiJ1 HIS 118 HB3 -0.03 0.04 0.03 -0.04 3.20 3.20 3ciiJ1 HIS 118 HD2 -0.02 0.04 0.04 -0.04 6.97 6.98 3ciiJ1 HIS 118 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 3ciiJ1 CYS 119 H 0.03 0.28 -0.27 -0.55 8.50 8.00 3ciiJ1 CYS 119 HA -0.28 0.16 0.68 -0.75 4.58 4.39 3ciiJ1 CYS 119 HB2 0.10 0.08 -0.13 -0.04 2.97 2.97 3ciiJ1 CYS 119 HB3 -0.02 0.00 -0.00 -0.04 2.97 2.91 3ciiJ1 PRO 120 HA -0.19 0.13 0.51 -0.51 4.44 4.38 3ciiJ1 PRO 120 HB2 -0.95 -0.04 -0.09 -0.04 2.28 1.16 3ciiJ1 PRO 120 HB3 -0.44 0.03 0.09 -0.04 2.02 1.65 3ciiJ1 PRO 120 HG2 -2.48 0.06 -0.02 -0.04 2.03 -0.45 3ciiJ1 PRO 120 HG3 -0.81 0.09 -0.00 -0.04 2.03 1.27 3ciiJ1 PRO 120 HD2 -1.12 0.06 0.06 -0.04 3.68 2.64 3ciiJ1 PRO 120 HD3 -0.86 0.15 0.12 -0.04 3.65 3.01 3ciiJ1 GLU 121 H -0.19 0.09 0.11 -0.55 8.60 8.06 3ciiJ1 GLU 121 HA -1.66 0.11 0.24 -0.75 4.29 2.23 3ciiJ1 GLU 121 HB2 -0.20 0.02 0.15 -0.04 2.09 2.02 3ciiJ1 GLU 121 HB3 -0.07 -0.09 0.19 -0.04 1.99 1.97 3ciiJ1 GLU 121 HG2 -0.06 0.01 -0.10 -0.04 2.34 2.15 3ciiJ1 GLU 121 HG3 -0.27 0.01 -0.01 -0.04 2.34 2.03 3ciiJ1 GLU 122 H 0.17 0.07 0.02 -0.55 8.60 8.30 3ciiJ1 GLU 122 HA 0.08 0.15 0.40 -0.75 4.29 4.16 3ciiJ1 GLU 122 HB2 0.08 0.03 0.17 -0.04 2.09 2.33 3ciiJ1 GLU 122 HB3 0.10 -0.02 0.09 -0.04 1.99 2.12 3ciiJ1 GLU 122 HG2 0.38 0.02 -0.09 -0.04 2.34 2.61 3ciiJ1 GLU 122 HG3 0.23 0.04 0.05 -0.04 2.34 2.61 3ciiJ1 TRP 123 H 0.33 0.46 -0.77 -0.55 7.97 7.44 3ciiJ1 TRP 123 HA 0.10 0.12 0.82 -0.75 4.62 4.91 3ciiJ1 TRP 123 HB2 0.03 0.21 -0.12 -0.04 3.23 3.30 3ciiJ1 TRP 123 HB3 0.08 -0.01 -0.01 -0.04 3.23 3.25 3ciiJ1 TRP 123 HD1 0.08 -0.23 -0.47 -0.04 7.22 6.56 3ciiJ1 TRP 123 HE1 0.00 -0.00 -0.09 -0.04 10.20 10.07 3ciiJ1 TRP 123 HE3 0.10 -0.07 -0.31 -0.04 7.59 7.27 3ciiJ1 TRP 123 HZ2 -0.08 0.04 -0.05 -0.04 7.44 7.31 3ciiJ1 TRP 123 HZ3 0.35 -0.03 -0.42 -0.04 7.13 6.99 3ciiJ1 TRP 123 HH2 0.18 0.03 -0.16 -0.04 7.19 7.20 3ciiJ1 ILE 124 H 0.20 0.36 0.28 -0.55 8.25 8.54 3ciiJ1 ILE 124 HA 0.18 0.23 0.99 -0.75 4.18 4.82 3ciiJ1 ILE 124 HB 0.17 0.02 -0.01 -0.04 1.89 2.03 3ciiJ1 ILE 124 HG12 0.04 0.01 -0.01 -0.04 1.49 1.50 3ciiJ1 ILE 124 HG13 0.31 -0.10 -0.11 -0.04 1.21 1.27 3ciiJ1 ILE 124 HG23 0.03 0.02 -0.12 -0.04 0.93 0.83 3ciiJ1 ILE 124 HD13 0.05 0.01 -0.12 -0.04 0.88 0.78 3ciiJ1 THR 125 H 0.17 0.23 0.14 -0.55 8.28 8.27 3ciiJ1 THR 125 HA 0.21 0.16 0.81 -0.75 4.39 4.82 3ciiJ1 THR 125 HB 0.08 -0.02 -0.15 -0.04 4.32 4.19 3ciiJ1 THR 125 HG23 0.13 0.01 -0.15 -0.04 1.22 1.18 3ciiJ1 TYR 126 H 0.30 0.40 0.09 -0.55 8.29 8.53 3ciiJ1 TYR 126 HA -0.07 0.23 0.94 -0.75 4.56 4.90 3ciiJ1 TYR 126 HB2 -0.18 0.03 -0.03 -0.04 3.06 2.84 3ciiJ1 TYR 126 HB3 0.24 -0.03 0.18 -0.04 2.98 3.32 3ciiJ1 TYR 126 HD2 -0.40 0.01 0.04 -0.04 7.15 6.76 3ciiJ1 TYR 126 HE2 -0.23 -0.03 -0.00 -0.04 6.85 6.55 3ciiJ1 SER 127 H 0.21 0.22 0.12 -0.55 8.46 8.46 3ciiJ1 SER 127 HA -0.23 0.22 0.94 -0.75 4.49 4.67 3ciiJ1 SER 127 HB2 -0.49 0.01 -0.03 -0.04 3.95 3.40 3ciiJ1 SER 127 HB3 0.09 -0.02 0.22 -0.04 3.93 4.18 3ciiJ1 ASN 128 H -0.07 0.25 -0.00 -0.55 8.53 8.16 3ciiJ1 ASN 128 HA -0.06 0.05 0.26 -0.75 4.76 4.25 3ciiJ1 ASN 128 HB2 -0.02 0.10 -0.14 -0.04 2.88 2.78 3ciiJ1 ASN 128 HB3 -0.03 0.01 0.15 -0.04 2.79 2.87 3ciiJ1 ASN 128 HD21 -0.04 0.01 -0.02 -0.04 7.03 6.94 3ciiJ1 ASN 128 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 3ciiJ1 SER 129 H 0.02 -0.05 -1.06 -0.55 8.46 6.81 3ciiJ1 SER 129 HA 0.02 0.13 0.71 -0.75 4.49 4.59 3ciiJ1 SER 129 HB2 -0.13 0.06 -0.06 -0.04 3.95 3.78 3ciiJ1 SER 129 HB3 0.00 0.02 -0.12 -0.04 3.93 3.80 3ciiJ1 CYS 130 H 0.09 0.12 0.10 -0.55 8.50 8.26 3ciiJ1 CYS 130 HA 0.19 0.19 0.69 -0.75 4.58 4.89 3ciiJ1 CYS 130 HB2 0.34 -0.02 -0.06 -0.04 2.97 3.19 3ciiJ1 CYS 130 HB3 0.40 0.07 -0.00 -0.04 2.97 3.40 3ciiJ1 TYR 131 H 0.40 0.59 0.37 -0.55 8.29 9.11 3ciiJ1 TYR 131 HA 0.13 0.38 1.00 -0.75 4.56 5.32 3ciiJ1 TYR 131 HB2 0.03 -0.06 0.05 -0.04 3.06 3.04 3ciiJ1 TYR 131 HB3 -0.10 0.03 0.00 -0.04 2.98 2.87 3ciiJ1 TYR 131 HD2 0.14 0.05 -0.09 -0.04 7.15 7.21 3ciiJ1 TYR 131 HE2 0.14 -0.09 -0.02 -0.04 6.85 6.84 3ciiJ1 TYR 132 H -0.22 0.55 0.31 -0.55 8.29 8.37 3ciiJ1 TYR 132 HA -1.11 0.18 0.86 -0.75 4.56 3.73 3ciiJ1 TYR 132 HB2 -2.59 0.05 0.01 -0.04 3.06 0.48 3ciiJ1 TYR 132 HB3 -0.63 -0.18 0.16 -0.04 2.98 2.29 3ciiJ1 TYR 132 HD2 -0.54 -0.07 -0.10 -0.04 7.15 6.40 3ciiJ1 TYR 132 HE2 -0.12 -0.05 -0.05 -0.04 6.85 6.59 3ciiJ1 ILE 133 H -0.79 0.25 0.12 -0.55 8.25 7.28 3ciiJ1 ILE 133 HA -0.68 0.08 0.77 -0.75 4.18 3.60 3ciiJ1 ILE 133 HB -0.42 0.05 0.10 -0.04 1.89 1.58 3ciiJ1 ILE 133 HG12 -0.36 0.05 -0.08 -0.04 1.49 1.06 3ciiJ1 ILE 133 HG13 -0.71 0.00 -0.06 -0.04 1.21 0.40 3ciiJ1 ILE 133 HG23 -0.29 -0.01 -0.22 -0.04 0.93 0.37 3ciiJ1 ILE 133 HD13 -0.44 0.01 -0.28 -0.04 0.88 0.12 3ciiJ1 GLY 134 H 0.04 0.07 0.13 -0.55 8.43 8.13 3ciiJ1 GLY 134 HA2 -0.57 0.11 0.18 -0.51 4.01 3.22 3ciiJ1 GLY 134 HA3 -0.31 -0.01 0.43 -0.51 4.01 3.60 3ciiJ1 LYS 135 H -0.14 0.08 0.11 -0.55 8.42 7.93 3ciiJ1 LYS 135 HA -0.09 -0.01 0.30 -0.75 4.32 3.77 3ciiJ1 LYS 135 HB2 -0.11 0.26 0.08 -0.04 1.87 2.05 3ciiJ1 LYS 135 HB3 -0.07 -0.03 0.19 -0.04 1.79 1.84 3ciiJ1 LYS 135 HG2 -0.10 -0.02 0.00 -0.04 1.46 1.30 3ciiJ1 LYS 135 HG3 -0.17 -0.05 -0.30 -0.04 1.46 0.90 3ciiJ1 LYS 135 HD2 -0.10 0.06 -0.05 -0.04 1.69 1.56 3ciiJ1 LYS 135 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.53 3ciiJ1 LYS 135 HE2 -0.10 -0.01 -0.04 -0.04 2.99 2.80 3ciiJ1 LYS 135 HE3 -0.16 0.01 -0.10 -0.04 2.99 2.70 3ciiJ1 GLU 136 H -0.15 0.01 -0.56 -0.55 8.60 7.35 3ciiJ1 GLU 136 HA 0.03 0.17 0.83 -0.75 4.29 4.56 3ciiJ1 GLU 136 HB2 0.03 -0.03 -0.03 -0.04 2.09 2.02 3ciiJ1 GLU 136 HB3 0.19 -0.00 -0.15 -0.04 1.99 1.99 3ciiJ1 GLU 136 HG2 0.07 -0.00 -0.04 -0.04 2.34 2.33 3ciiJ1 GLU 136 HG3 0.04 0.14 -0.18 -0.04 2.34 2.29 3ciiJ1 ARG 137 H 0.06 0.18 0.06 -0.55 8.46 8.20 3ciiJ1 ARG 137 HA 0.09 0.18 0.51 -0.75 4.34 4.36 3ciiJ1 ARG 137 HB2 0.05 -0.03 0.13 -0.04 1.90 2.01 3ciiJ1 ARG 137 HB3 0.07 -0.01 -0.04 -0.04 1.80 1.78 3ciiJ1 ARG 137 HG2 0.03 0.11 -0.14 -0.04 1.67 1.63 3ciiJ1 ARG 137 HG3 0.01 -0.04 -0.12 -0.04 1.67 1.48 3ciiJ1 ARG 137 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 3ciiJ1 ARG 137 HD3 0.03 -0.04 -0.00 -0.04 3.22 3.17 3ciiJ1 ARG 138 H 0.25 0.87 0.22 -0.55 8.46 9.25 3ciiJ1 ARG 138 HA 0.12 0.14 0.75 -0.75 4.34 4.60 3ciiJ1 ARG 138 HB2 0.25 0.03 -0.12 -0.04 1.90 2.02 3ciiJ1 ARG 138 HB3 0.02 -0.13 0.01 -0.04 1.80 1.66 3ciiJ1 ARG 138 HG2 0.20 0.01 -0.77 -0.04 1.67 1.07 3ciiJ1 ARG 138 HG3 0.24 0.01 -0.22 -0.04 1.67 1.66 3ciiJ1 ARG 138 HD2 0.01 -0.05 -0.05 -0.04 3.22 3.09 3ciiJ1 ARG 138 HD3 0.06 -0.00 0.08 -0.04 3.22 3.31 3ciiJ1 THR 139 H 0.04 0.08 0.14 -0.55 8.28 7.99 3ciiJ1 THR 139 HA 0.24 0.40 0.75 -0.75 4.39 5.03 3ciiJ1 THR 139 HB 0.07 0.08 0.00 -0.04 4.32 4.44 3ciiJ1 THR 139 HG23 -0.04 -0.07 0.02 -0.04 1.22 1.09 3ciiJ1 TRP 140 H -0.45 0.43 0.20 -0.55 7.97 7.60 3ciiJ1 TRP 140 HA -1.31 0.04 0.21 -0.75 4.62 2.80 3ciiJ1 TRP 140 HB2 -1.73 0.05 0.21 -0.04 3.23 1.72 3ciiJ1 TRP 140 HB3 -0.63 -0.03 0.18 -0.04 3.23 2.70 3ciiJ1 TRP 140 HD1 -0.71 0.01 0.04 -0.04 7.22 6.52 3ciiJ1 TRP 140 HE1 0.10 0.27 -0.00 -0.04 10.20 10.53 3ciiJ1 TRP 140 HE3 -0.35 -0.04 -0.23 -0.04 7.59 6.93 3ciiJ1 TRP 140 HZ2 0.12 -0.05 -0.09 -0.04 7.44 7.38 3ciiJ1 TRP 140 HZ3 -0.41 0.02 -0.06 -0.04 7.13 6.64 3ciiJ1 TRP 140 HH2 -0.22 0.03 -0.08 -0.04 7.19 6.89 3ciiJ1 GLU 141 H -0.02 0.16 -0.09 -0.55 8.60 8.11 3ciiJ1 GLU 141 HA -0.05 0.09 0.41 -0.75 4.29 3.98 3ciiJ1 GLU 141 HB2 -0.05 -0.06 0.10 -0.04 2.09 2.03 3ciiJ1 GLU 141 HB3 -0.07 0.05 0.01 -0.04 1.99 1.94 3ciiJ1 GLU 141 HG2 0.06 -0.01 0.07 -0.04 2.34 2.41 3ciiJ1 GLU 141 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 3ciiJ1 GLU 142 H -0.14 0.08 -0.10 -0.55 8.60 7.89 3ciiJ1 GLU 142 HA -0.16 0.02 0.34 -0.75 4.29 3.74 3ciiJ1 GLU 142 HB2 -0.10 -0.06 0.17 -0.04 2.09 2.06 3ciiJ1 GLU 142 HB3 -0.13 0.03 0.01 -0.04 1.99 1.86 3ciiJ1 GLU 142 HG2 -0.07 0.04 0.05 -0.04 2.34 2.32 3ciiJ1 GLU 142 HG3 -0.06 -0.04 0.08 -0.04 2.34 2.27 3ciiJ1 SER 143 H -0.34 0.89 -0.24 -0.55 8.46 8.23 3ciiJ1 SER 143 HA -0.75 -0.02 0.28 -0.75 4.49 3.24 3ciiJ1 SER 143 HB2 -0.63 0.14 -0.02 -0.04 3.95 3.39 3ciiJ1 SER 143 HB3 -0.14 -0.08 -0.09 -0.04 3.93 3.58 3ciiJ1 LEU 144 H -0.65 0.71 -0.10 -0.55 8.37 7.78 3ciiJ1 LEU 144 HA -0.43 -0.03 0.51 -0.75 4.35 3.64 3ciiJ1 LEU 144 HB2 -1.26 -0.04 0.08 -0.04 1.64 0.39 3ciiJ1 LEU 144 HB3 -0.57 0.18 0.18 -0.04 1.64 1.39 3ciiJ1 LEU 144 HG -0.24 0.01 -0.17 -0.04 1.64 1.20 3ciiJ1 LEU 144 HD13 -0.24 -0.02 0.06 -0.04 0.93 0.69 3ciiJ1 LEU 144 HD23 -0.24 -0.00 -0.03 -0.04 0.89 0.58 3ciiJ1 LEU 145 H -0.29 0.46 -0.07 -0.55 8.37 7.93 3ciiJ1 LEU 145 HA -0.14 0.03 0.44 -0.75 4.35 3.93 3ciiJ1 LEU 145 HB2 -0.17 0.02 0.20 -0.04 1.64 1.65 3ciiJ1 LEU 145 HB3 -0.12 -0.01 -0.01 -0.04 1.64 1.47 3ciiJ1 LEU 145 HG -0.11 -0.01 -0.01 -0.04 1.64 1.47 3ciiJ1 LEU 145 HD13 -0.09 -0.01 -0.11 -0.04 0.93 0.68 3ciiJ1 LEU 145 HD23 -0.07 -0.00 -0.02 -0.04 0.89 0.76 3ciiJ1 ALA 146 H -0.27 0.89 0.04 -0.55 8.40 8.52 3ciiJ1 ALA 146 HA -0.10 -0.01 0.23 -0.75 4.34 3.71 3ciiJ1 ALA 146 HB3 -0.34 0.00 0.00 -0.04 1.41 1.03 3ciiJ1 CYS 147 H -0.19 0.39 -0.38 -0.55 8.50 7.77 3ciiJ1 CYS 147 HA 0.08 -0.00 0.35 -0.75 4.58 4.25 3ciiJ1 CYS 147 HB2 -0.09 0.09 -0.01 -0.04 2.97 2.92 3ciiJ1 CYS 147 HB3 0.03 0.02 -0.50 -0.04 2.97 2.49 3ciiJ1 THR 148 H -0.09 0.45 -0.16 -0.55 8.28 7.94 3ciiJ1 THR 148 HA -0.02 0.24 0.47 -0.75 4.39 4.32 3ciiJ1 THR 148 HB -0.07 0.04 0.13 -0.04 4.32 4.39 3ciiJ1 THR 148 HG23 -0.03 -0.03 0.02 -0.04 1.22 1.13 3ciiJ1 SER 149 H -0.05 0.54 -0.24 -0.55 8.46 8.17 3ciiJ1 SER 149 HA -0.02 0.04 0.64 -0.75 4.49 4.40 3ciiJ1 SER 149 HB2 -0.04 -0.03 0.01 -0.04 3.95 3.84 3ciiJ1 SER 149 HB3 -0.03 0.14 0.01 -0.04 3.93 4.01 3ciiJ1 LYS 150 H 0.02 0.43 -0.62 -0.55 8.42 7.70 3ciiJ1 LYS 150 HA 0.03 0.13 0.79 -0.75 4.32 4.51 3ciiJ1 LYS 150 HB2 0.14 0.16 0.15 -0.04 1.87 2.28 3ciiJ1 LYS 150 HB3 0.26 -0.10 0.17 -0.04 1.79 2.07 3ciiJ1 LYS 150 HG2 0.06 -0.05 -0.01 -0.04 1.46 1.42 3ciiJ1 LYS 150 HG3 0.02 0.05 -0.21 -0.04 1.46 1.28 3ciiJ1 LYS 150 HD2 -0.04 0.03 -0.12 -0.04 1.69 1.53 3ciiJ1 LYS 150 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.51 3ciiJ1 LYS 150 HE2 -0.19 -0.04 -0.05 -0.04 2.99 2.67 3ciiJ1 LYS 150 HE3 -0.05 0.01 -0.07 -0.04 2.99 2.84 3ciiJ1 ASN 151 H 0.00 0.30 -0.33 -0.55 8.53 7.96 3ciiJ1 ASN 151 HA -0.01 0.04 0.31 -0.75 4.76 4.34 3ciiJ1 ASN 151 HB2 0.01 0.17 -0.21 -0.04 2.88 2.81 3ciiJ1 ASN 151 HB3 0.01 -0.06 0.16 -0.04 2.79 2.86 3ciiJ1 ASN 151 HD21 -0.02 -0.03 -0.06 -0.04 7.03 6.88 3ciiJ1 ASN 151 HD22 -0.03 0.01 -0.11 -0.04 7.74 7.57 3ciiJ1 SER 152 H 0.05 0.26 -0.56 -0.55 8.46 7.66 3ciiJ1 SER 152 HA -0.27 0.14 0.87 -0.75 4.49 4.47 3ciiJ1 SER 152 HB2 -0.01 0.10 0.01 -0.04 3.95 4.01 3ciiJ1 SER 152 HB3 -0.19 -0.01 -0.15 -0.04 3.93 3.54 3ciiJ1 SER 153 H -0.04 0.46 0.25 -0.55 8.46 8.58 3ciiJ1 SER 153 HA -0.01 0.17 0.78 -0.75 4.49 4.67 3ciiJ1 SER 153 HB2 0.01 0.08 0.11 -0.04 3.95 4.11 3ciiJ1 SER 153 HB3 0.03 0.00 0.14 -0.04 3.93 4.05 3ciiJ1 LEU 154 H -0.02 0.09 0.16 -0.55 8.37 8.06 3ciiJ1 LEU 154 HA 0.05 0.15 0.69 -0.75 4.35 4.49 3ciiJ1 LEU 154 HB2 -0.19 0.03 0.09 -0.04 1.64 1.53 3ciiJ1 LEU 154 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.51 3ciiJ1 LEU 154 HG 0.05 0.06 -0.10 -0.04 1.64 1.61 3ciiJ1 LEU 154 HD13 -0.13 0.01 -0.21 -0.04 0.93 0.56 3ciiJ1 LEU 154 HD23 -0.39 -0.03 -0.29 -0.04 0.89 0.13 3ciiJ1 LEU 155 H 0.14 0.37 0.28 -0.55 8.37 8.61 3ciiJ1 LEU 155 HA 0.18 -0.02 0.17 -0.75 4.35 3.93 3ciiJ1 LEU 155 HB2 0.23 0.12 0.05 -0.04 1.64 2.00 3ciiJ1 LEU 155 HB3 0.17 0.12 0.26 -0.04 1.64 2.15 3ciiJ1 LEU 155 HG 0.15 -0.10 -0.32 -0.04 1.64 1.33 3ciiJ1 LEU 155 HD13 0.31 -0.00 -0.12 -0.04 0.93 1.08 3ciiJ1 LEU 155 HD23 0.16 0.00 -0.08 -0.04 0.89 0.93 3ciiJ1 SER 156 H 0.14 0.19 0.17 -0.55 8.46 8.41 3ciiJ1 SER 156 HA 0.10 0.09 0.89 -0.75 4.49 4.82 3ciiJ1 SER 156 HB2 0.12 0.01 -0.01 -0.04 3.95 4.03 3ciiJ1 SER 156 HB3 0.10 0.05 0.06 -0.04 3.93 4.11 3ciiJ1 ILE 157 H 0.12 0.18 0.03 -0.55 8.25 8.03 3ciiJ1 ILE 157 HA 0.11 0.08 0.64 -0.75 4.18 4.26 3ciiJ1 ILE 157 HB 0.11 0.02 0.01 -0.04 1.89 1.98 3ciiJ1 ILE 157 HG12 0.08 -0.01 -0.24 -0.04 1.49 1.28 3ciiJ1 ILE 157 HG13 0.04 0.02 -0.16 -0.04 1.21 1.07 3ciiJ1 ILE 157 HG23 -0.13 0.00 -0.38 -0.04 0.93 0.39 3ciiJ1 ILE 157 HD13 0.06 0.01 -0.19 -0.04 0.88 0.72 3ciiJ1 ASP 158 H 0.11 0.09 0.13 -0.55 8.40 8.17 3ciiJ1 ASP 158 HA 0.13 0.18 0.61 -0.75 4.63 4.79 3ciiJ1 ASP 158 HB2 0.12 -0.11 0.23 -0.04 2.71 2.91 3ciiJ1 ASP 158 HB3 0.10 0.02 0.05 -0.04 2.70 2.84 3ciiJ1 ASN 159 H 0.09 0.03 0.21 -0.55 8.53 8.32 3ciiJ1 ASN 159 HA 0.14 0.36 0.92 -0.75 4.76 5.42 3ciiJ1 ASN 159 HB2 0.09 0.13 0.03 -0.04 2.88 3.09 3ciiJ1 ASN 159 HB3 0.09 -0.27 0.13 -0.04 2.79 2.70 3ciiJ1 ASN 159 HD21 0.06 0.08 0.06 -0.04 7.03 7.19 3ciiJ1 ASN 159 HD22 0.10 0.14 0.12 -0.04 7.74 8.07 3ciiJ1 GLU 160 H 0.14 0.29 0.14 -0.55 8.60 8.63 3ciiJ1 GLU 160 HA 0.05 0.11 0.50 -0.75 4.29 4.20 3ciiJ1 GLU 160 HB2 0.07 0.02 0.09 -0.04 2.09 2.24 3ciiJ1 GLU 160 HB3 0.06 0.07 0.19 -0.04 1.99 2.27 3ciiJ1 GLU 160 HG2 0.35 -0.02 0.03 -0.04 2.34 2.67 3ciiJ1 GLU 160 HG3 0.12 0.05 0.08 -0.04 2.34 2.54 3ciiJ1 GLU 161 H 0.07 -0.13 -0.85 -0.55 8.60 7.15 3ciiJ1 GLU 161 HA 0.06 0.24 0.84 -0.75 4.29 4.68 3ciiJ1 GLU 161 HB2 0.06 0.03 -0.08 -0.04 2.09 2.06 3ciiJ1 GLU 161 HB3 0.09 -0.02 -0.04 -0.04 1.99 1.98 3ciiJ1 GLU 161 HG2 0.10 -0.00 -0.03 -0.04 2.34 2.36 3ciiJ1 GLU 161 HG3 0.06 0.05 0.07 -0.04 2.34 2.48 3ciiJ1 GLU 162 H 0.09 0.02 0.08 -0.55 8.60 8.24 3ciiJ1 GLU 162 HA -0.03 0.14 0.68 -0.75 4.29 4.33 3ciiJ1 GLU 162 HB2 0.14 -0.00 0.21 -0.04 2.09 2.40 3ciiJ1 GLU 162 HB3 0.09 0.06 0.22 -0.04 1.99 2.32 3ciiJ1 GLU 162 HG2 0.09 0.01 -0.12 -0.04 2.34 2.29 3ciiJ1 GLU 162 HG3 0.06 0.04 0.09 -0.04 2.34 2.49 3ciiJ1 MET 163 H 0.04 0.19 -0.25 -0.55 8.47 7.90 3ciiJ1 MET 163 HA 0.01 0.07 0.13 -0.75 4.52 3.97 3ciiJ1 MET 163 HB2 0.00 0.05 0.03 -0.04 2.15 2.19 3ciiJ1 MET 163 HB3 0.01 0.11 -0.15 -0.04 2.03 1.96 3ciiJ1 MET 163 HG2 -0.01 -0.05 -0.13 -0.04 2.63 2.39 3ciiJ1 MET 163 HG3 -0.01 -0.01 -0.12 -0.04 2.56 2.38 3ciiJ1 MET 163 HE3 -0.10 -0.00 -0.17 -0.04 2.10 1.78 3ciiJ1 LYS 164 H 0.03 0.12 -0.39 -0.55 8.42 7.63 3ciiJ1 LYS 164 HA -0.01 0.08 0.42 -0.75 4.32 4.06 3ciiJ1 LYS 164 HB2 0.02 0.05 0.06 -0.04 1.87 1.96 3ciiJ1 LYS 164 HB3 0.04 0.04 0.07 -0.04 1.79 1.91 3ciiJ1 LYS 164 HG2 0.04 0.01 -0.05 -0.04 1.46 1.42 3ciiJ1 LYS 164 HG3 0.03 0.01 -0.35 -0.04 1.46 1.11 3ciiJ1 LYS 164 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.62 3ciiJ1 LYS 164 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3ciiJ1 LYS 164 HE2 0.02 0.00 -0.03 -0.04 2.99 2.94 3ciiJ1 LYS 164 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 3ciiJ1 PHE 165 H 0.10 0.24 -0.28 -0.55 8.34 7.85 3ciiJ1 PHE 165 HA -0.11 0.06 0.40 -0.75 4.62 4.22 3ciiJ1 PHE 165 HB2 -0.20 0.00 0.10 -0.04 3.15 3.02 3ciiJ1 PHE 165 HB3 -0.36 0.12 0.19 -0.04 3.06 2.97 3ciiJ1 PHE 165 HD2 -0.34 0.04 -0.02 -0.04 7.28 6.93 3ciiJ1 PHE 165 HE2 -0.48 0.02 -0.08 -0.04 7.38 6.80 3ciiJ1 PHE 165 HZ -0.22 0.01 -0.14 -0.04 7.32 6.93 3ciiJ1 LEU 166 H -0.06 0.46 -0.25 -0.55 8.37 7.97 3ciiJ1 LEU 166 HA -0.76 0.01 0.05 -0.75 4.35 2.90 3ciiJ1 LEU 166 HB2 -0.04 0.10 0.01 -0.04 1.64 1.67 3ciiJ1 LEU 166 HB3 -0.09 0.04 -0.11 -0.04 1.64 1.44 3ciiJ1 LEU 166 HG -0.06 0.05 -0.05 -0.04 1.64 1.54 3ciiJ1 LEU 166 HD13 -0.44 -0.01 -0.02 -0.04 0.93 0.41 3ciiJ1 LEU 166 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 3ciiJ1 SER 167 H -0.16 0.30 -0.63 -0.55 8.46 7.42 3ciiJ1 SER 167 HA -0.13 0.12 0.58 -0.75 4.49 4.31 3ciiJ1 SER 167 HB2 -0.08 -0.08 0.06 -0.04 3.95 3.81 3ciiJ1 SER 167 HB3 -0.08 -0.09 0.06 -0.04 3.93 3.79 3ciiJ1 ILE 168 H -0.23 0.48 -0.06 -0.55 8.25 7.89 3ciiJ1 ILE 168 HA -0.12 0.08 0.55 -0.75 4.18 3.94 3ciiJ1 ILE 168 HB -0.16 0.08 0.10 -0.04 1.89 1.87 3ciiJ1 ILE 168 HG12 -0.06 -0.04 -0.03 -0.04 1.49 1.32 3ciiJ1 ILE 168 HG13 -0.08 0.18 0.05 -0.04 1.21 1.32 3ciiJ1 ILE 168 HG23 -0.07 -0.02 0.07 -0.04 0.93 0.87 3ciiJ1 ILE 168 HD13 -0.01 -0.04 -0.04 -0.04 0.88 0.74 3ciiJ1 ILE 169 H -0.38 0.07 -0.53 -0.55 8.25 6.86 3ciiJ1 ILE 169 HA -0.28 0.13 0.73 -0.75 4.18 4.01 3ciiJ1 ILE 169 HB -0.60 0.03 0.03 -0.04 1.89 1.31 3ciiJ1 ILE 169 HG12 -1.25 0.13 -0.18 -0.04 1.49 0.15 3ciiJ1 ILE 169 HG13 -1.30 -0.07 -0.13 -0.04 1.21 -0.34 3ciiJ1 ILE 169 HG23 -0.41 -0.01 -0.19 -0.04 0.93 0.27 3ciiJ1 ILE 169 HD13 -0.24 0.01 -0.09 -0.04 0.88 0.53 3ciiJ1 SER 170 H -0.23 0.39 -0.06 -0.55 8.46 8.01 3ciiJ1 SER 170 HA -0.09 0.13 0.42 -0.75 4.49 4.20 3ciiJ1 SER 170 HB2 -0.00 -0.07 -0.04 -0.04 3.95 3.80 3ciiJ1 SER 170 HB3 0.08 -0.03 -0.02 -0.04 3.93 3.92 3ciiJ1 PRO 171 HA -0.09 0.04 0.07 -0.51 4.44 3.96 3ciiJ1 PRO 171 HB2 -0.08 -0.06 0.02 -0.04 2.28 2.13 3ciiJ1 PRO 171 HB3 -0.08 0.14 0.11 -0.04 2.02 2.15 3ciiJ1 PRO 171 HG2 -0.08 -0.01 0.10 -0.04 2.03 2.00 3ciiJ1 PRO 171 HG3 -0.07 0.07 0.08 -0.04 2.03 2.07 3ciiJ1 PRO 171 HD2 -0.08 0.05 0.11 -0.04 3.68 3.72 3ciiJ1 PRO 171 HD3 -0.08 0.18 0.18 -0.04 3.65 3.90 3ciiJ1 SER 172 H -0.11 0.12 0.09 -0.55 8.46 8.01 3ciiJ1 SER 172 HA -0.15 0.47 1.12 -0.75 4.49 5.17 3ciiJ1 SER 172 HB2 -0.22 -0.06 0.05 -0.04 3.95 3.68 3ciiJ1 SER 172 HB3 -0.15 0.02 0.09 -0.04 3.93 3.85 3ciiJ1 SER 173 H -0.18 0.43 0.31 -0.55 8.46 8.47 3ciiJ1 SER 173 HA -0.29 0.38 0.50 -0.75 4.49 4.32 3ciiJ1 SER 173 HB2 -0.61 0.13 -0.03 -0.04 3.95 3.39 3ciiJ1 SER 173 HB3 -0.13 -0.07 -0.05 -0.04 3.93 3.64 3ciiJ1 TRP 174 H 0.06 0.34 0.25 -0.55 7.97 8.08 3ciiJ1 TRP 174 HA 0.17 0.16 0.71 -0.75 4.62 4.90 3ciiJ1 TRP 174 HB2 0.03 -0.06 0.10 -0.04 3.23 3.26 3ciiJ1 TRP 174 HB3 0.20 0.05 0.00 -0.04 3.23 3.45 3ciiJ1 TRP 174 HD1 0.08 0.01 -0.34 -0.04 7.22 6.92 3ciiJ1 TRP 174 HE1 0.10 0.23 0.04 -0.04 10.20 10.53 3ciiJ1 TRP 174 HE3 0.40 0.33 0.04 -0.04 7.59 8.32 3ciiJ1 TRP 174 HZ2 0.12 0.36 0.00 -0.04 7.44 7.88 3ciiJ1 TRP 174 HZ3 0.12 0.07 -0.33 -0.04 7.13 6.95 3ciiJ1 TRP 174 HH2 0.10 0.13 -0.33 -0.04 7.19 7.05 3ciiJ1 ILE 175 H 0.48 0.43 0.28 -0.55 8.25 8.89 3ciiJ1 ILE 175 HA 0.22 0.30 0.93 -0.75 4.18 4.88 3ciiJ1 ILE 175 HB 0.09 -0.01 -0.03 -0.04 1.89 1.90 3ciiJ1 ILE 175 HG12 0.14 -0.02 -0.26 -0.04 1.49 1.31 3ciiJ1 ILE 175 HG13 0.16 -0.02 -0.05 -0.04 1.21 1.26 3ciiJ1 ILE 175 HG23 0.10 0.01 -0.22 -0.04 0.93 0.77 3ciiJ1 ILE 175 HD13 -0.06 -0.01 -0.18 -0.04 0.88 0.58 3ciiJ1 GLY 176 H 0.17 0.71 0.04 -0.55 8.43 8.80 3ciiJ1 GLY 176 HA2 0.47 0.05 0.33 -0.51 4.01 4.35 3ciiJ1 GLY 176 HA3 0.19 0.00 0.33 -0.51 4.01 4.02 3ciiJ1 VAL 177 H 0.40 0.87 0.27 -0.55 8.24 9.23 3ciiJ1 VAL 177 HA 0.01 0.30 0.77 -0.75 4.13 4.45 3ciiJ1 VAL 177 HB -0.10 -0.06 -0.04 -0.04 2.12 1.87 3ciiJ1 VAL 177 HG13 0.04 -0.01 -0.27 -0.04 0.97 0.69 3ciiJ1 VAL 177 HG23 -1.06 -0.03 -0.30 -0.04 0.95 -0.49 3ciiJ1 PHE 178 H -0.17 0.70 0.35 -0.55 8.34 8.67 3ciiJ1 PHE 178 HA -0.01 0.16 0.98 -0.75 4.62 5.00 3ciiJ1 PHE 178 HB2 -0.55 0.14 0.19 -0.04 3.15 2.90 3ciiJ1 PHE 178 HB3 -0.77 -0.12 -0.05 -0.04 3.06 2.08 3ciiJ1 PHE 178 HD2 -0.11 0.20 -0.22 -0.04 7.28 7.10 3ciiJ1 PHE 178 HE2 0.02 -0.04 -0.14 -0.04 7.38 7.18 3ciiJ1 PHE 178 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 3ciiJ1 ARG 179 H -0.46 0.69 0.36 -0.55 8.46 8.50 3ciiJ1 ARG 179 HA -0.49 0.18 0.78 -0.75 4.34 4.06 3ciiJ1 ARG 179 HB2 -0.69 -0.02 0.03 -0.04 1.90 1.18 3ciiJ1 ARG 179 HB3 -0.44 0.15 -0.05 -0.04 1.80 1.42 3ciiJ1 ARG 179 HG2 -1.33 0.01 -0.25 -0.04 1.67 0.06 3ciiJ1 ARG 179 HG3 -3.35 -0.12 -0.10 -0.04 1.67 -1.95 3ciiJ1 ARG 179 HD2 -0.51 0.02 0.01 -0.04 3.22 2.70 3ciiJ1 ARG 179 HD3 -0.84 -0.07 0.03 -0.04 3.22 2.31 3ciiJ1 ASN 180 H -0.07 0.10 0.04 -0.55 8.53 8.05 3ciiJ1 ASN 180 HA 0.04 0.15 0.82 -0.75 4.76 5.01 3ciiJ1 ASN 180 HB2 -0.04 -0.09 0.17 -0.04 2.88 2.88 3ciiJ1 ASN 180 HB3 -0.01 -0.01 0.04 -0.04 2.79 2.77 3ciiJ1 ASN 180 HD21 -0.13 0.04 -0.03 -0.04 7.03 6.87 3ciiJ1 ASN 180 HD22 -0.27 -0.01 0.03 -0.04 7.74 7.46 3ciiJ1 SER 181 H 0.57 0.05 0.02 -0.55 8.46 8.55 3ciiJ1 SER 181 HA -0.02 0.19 0.71 -0.75 4.49 4.62 3ciiJ1 SER 181 HB2 -0.04 -0.02 0.13 -0.04 3.95 3.97 3ciiJ1 SER 181 HB3 0.13 0.02 0.04 -0.04 3.93 4.08 3ciiJ1 SER 182 H -0.07 0.10 0.08 -0.55 8.46 8.02 3ciiJ1 SER 182 HA -0.09 0.19 0.43 -0.75 4.49 4.27 3ciiJ1 SER 182 HB2 -0.03 -0.13 0.13 -0.04 3.95 3.88 3ciiJ1 SER 182 HB3 0.00 0.05 0.10 -0.04 3.93 4.04 3ciiJ1 HIS 183 H -0.15 0.01 -0.22 -0.55 8.41 7.50 3ciiJ1 HIS 183 HA -0.15 0.27 0.87 -0.75 4.63 4.86 3ciiJ1 HIS 183 HB2 -0.13 -0.05 0.01 -0.04 3.26 3.06 3ciiJ1 HIS 183 HB3 -0.21 -0.03 0.17 -0.04 3.20 3.09 3ciiJ1 HIS 183 HD2 -0.05 -0.03 -0.04 -0.04 6.97 6.80 3ciiJ1 HIS 183 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 3ciiJ1 HIS 184 H -0.28 0.52 0.00 -0.55 8.41 8.11 3ciiJ1 HIS 184 HA -0.14 0.08 0.28 -0.75 4.63 4.10 3ciiJ1 HIS 184 HB2 -0.21 -0.11 0.02 -0.04 3.26 2.92 3ciiJ1 HIS 184 HB3 -0.15 0.12 0.17 -0.04 3.20 3.30 3ciiJ1 HIS 184 HD2 -0.04 -0.01 0.19 -0.04 6.97 7.06 3ciiJ1 HIS 184 HE1 -0.03 -0.02 0.01 -0.04 7.75 7.66 3ciiJ1 PRO 185 HA 0.00 0.09 0.65 -0.51 4.44 4.68 3ciiJ1 PRO 185 HB2 0.04 0.09 -0.01 -0.04 2.28 2.36 3ciiJ1 PRO 185 HB3 0.02 0.01 0.10 -0.04 2.02 2.10 3ciiJ1 PRO 185 HG2 -0.04 0.05 0.02 -0.04 2.03 2.02 3ciiJ1 PRO 185 HG3 -0.01 0.03 0.06 -0.04 2.03 2.07 3ciiJ1 PRO 185 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 3ciiJ1 PRO 185 HD3 0.02 0.11 0.14 -0.04 3.65 3.88 3ciiJ1 TRP 186 H 0.34 0.10 0.18 -0.55 7.97 8.05 3ciiJ1 TRP 186 HA -0.07 0.18 0.47 -0.75 4.62 4.44 3ciiJ1 TRP 186 HB2 0.13 -0.02 0.12 -0.04 3.23 3.42 3ciiJ1 TRP 186 HB3 0.07 -0.03 -0.11 -0.04 3.23 3.12 3ciiJ1 TRP 186 HD1 0.02 -0.04 0.08 -0.04 7.22 7.24 3ciiJ1 TRP 186 HE1 0.01 0.05 -0.01 -0.04 10.20 10.20 3ciiJ1 TRP 186 HE3 -0.04 -0.03 -0.39 -0.04 7.59 7.09 3ciiJ1 TRP 186 HZ2 0.02 0.05 -0.15 -0.04 7.44 7.32 3ciiJ1 TRP 186 HZ3 -0.00 -0.02 -0.34 -0.04 7.13 6.73 3ciiJ1 TRP 186 HH2 0.03 -0.10 -0.42 -0.04 7.19 6.66 3ciiJ1 VAL 187 H -0.14 0.64 0.34 -0.55 8.24 8.53 3ciiJ1 VAL 187 HA 0.03 0.16 1.02 -0.75 4.13 4.58 3ciiJ1 VAL 187 HB -0.54 0.05 0.07 -0.04 2.12 1.65 3ciiJ1 VAL 187 HG13 -0.09 0.03 -0.24 -0.04 0.97 0.63 3ciiJ1 VAL 187 HG23 -0.17 0.04 -0.20 -0.04 0.95 0.59 3ciiJ1 THR 188 H 0.04 0.48 0.23 -0.55 8.28 8.48 3ciiJ1 THR 188 HA -0.01 0.37 0.81 -0.75 4.39 4.81 3ciiJ1 THR 188 HB 0.08 -0.07 0.26 -0.04 4.32 4.56 3ciiJ1 THR 188 HG23 0.17 0.04 0.02 -0.04 1.22 1.42 3ciiJ1 MET 189 H 0.12 0.21 0.21 -0.55 8.47 8.46 3ciiJ1 MET 189 HA 0.26 0.15 0.51 -0.75 4.52 4.67 3ciiJ1 MET 189 HB2 0.10 -0.05 0.13 -0.04 2.15 2.29 3ciiJ1 MET 189 HB3 0.12 0.05 0.05 -0.04 2.03 2.21 3ciiJ1 MET 189 HG2 0.13 0.03 0.16 -0.04 2.63 2.91 3ciiJ1 MET 189 HG3 0.10 -0.01 0.08 -0.04 2.56 2.69 3ciiJ1 MET 189 HE3 0.38 0.02 -0.01 -0.04 2.10 2.45 3ciiJ1 ASN 190 H 0.08 0.04 -0.02 -0.55 8.53 8.08 3ciiJ1 ASN 190 HA 0.05 0.10 0.30 -0.75 4.76 4.47 3ciiJ1 ASN 190 HB2 0.07 -0.11 0.06 -0.04 2.88 2.85 3ciiJ1 ASN 190 HB3 0.05 0.06 -0.03 -0.04 2.79 2.82 3ciiJ1 ASN 190 HD21 0.06 0.05 0.02 -0.04 7.03 7.13 3ciiJ1 ASN 190 HD22 0.07 -0.10 0.09 -0.04 7.74 7.76 3ciiJ1 GLY 191 H 0.03 0.19 -0.88 -0.55 8.43 7.22 3ciiJ1 GLY 191 HA2 -0.03 0.09 0.20 -0.51 4.01 3.77 3ciiJ1 GLY 191 HA3 0.01 0.15 0.72 -0.51 4.01 4.39 3ciiJ1 LEU 192 H 0.04 -0.10 -0.19 -0.55 8.37 7.57 3ciiJ1 LEU 192 HA 0.03 0.17 0.62 -0.75 4.35 4.42 3ciiJ1 LEU 192 HB2 0.08 -0.13 0.01 -0.04 1.64 1.56 3ciiJ1 LEU 192 HB3 0.07 0.11 -0.08 -0.04 1.64 1.70 3ciiJ1 LEU 192 HG 0.04 0.02 -0.17 -0.04 1.64 1.49 3ciiJ1 LEU 192 HD13 0.06 -0.00 -0.03 -0.04 0.93 0.91 3ciiJ1 LEU 192 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 3ciiJ1 ALA 193 H 0.05 0.13 0.12 -0.55 8.40 8.14 3ciiJ1 ALA 193 HA 0.09 0.18 0.53 -0.75 4.34 4.38 3ciiJ1 ALA 193 HB3 0.05 0.01 0.10 -0.04 1.41 1.52 3ciiJ1 PHE 194 H 0.27 0.63 0.34 -0.55 8.34 9.03 3ciiJ1 PHE 194 HA 0.08 -0.03 0.26 -0.75 4.62 4.17 3ciiJ1 PHE 194 HB2 0.12 -0.02 -0.15 -0.04 3.15 3.06 3ciiJ1 PHE 194 HB3 0.14 0.04 -0.02 -0.04 3.06 3.17 3ciiJ1 PHE 194 HD2 0.05 0.02 -0.08 -0.04 7.28 7.23 3ciiJ1 PHE 194 HE2 0.03 0.06 -0.14 -0.04 7.38 7.29 3ciiJ1 PHE 194 HZ -0.03 -0.03 -0.14 -0.04 7.32 7.07 3ciiJ1 LYS 195 H -0.36 0.11 0.06 -0.55 8.42 7.68 3ciiJ1 LYS 195 HA -0.23 0.21 0.75 -0.75 4.32 4.30 3ciiJ1 LYS 195 HB2 -0.12 -0.02 0.16 -0.04 1.87 1.85 3ciiJ1 LYS 195 HB3 -0.21 -0.03 0.19 -0.04 1.79 1.70 3ciiJ1 LYS 195 HG2 -0.07 -0.03 -0.03 -0.04 1.46 1.29 3ciiJ1 LYS 195 HG3 -0.04 0.19 -0.30 -0.04 1.46 1.28 3ciiJ1 LYS 195 HD2 0.00 0.02 -0.00 -0.04 1.69 1.67 3ciiJ1 LYS 195 HD3 0.00 -0.03 0.02 -0.04 1.68 1.63 3ciiJ1 LYS 195 HE2 -0.06 -0.02 0.04 -0.04 2.99 2.91 3ciiJ1 LYS 195 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 3ciiJ1 HIS 196 H -0.81 0.34 -0.23 -0.55 8.41 7.17 3ciiJ1 HIS 196 HA -0.26 0.08 0.37 -0.75 4.63 4.06 3ciiJ1 HIS 196 HB2 -0.91 -0.06 -0.13 -0.04 3.26 2.12 3ciiJ1 HIS 196 HB3 -0.16 0.06 -0.09 -0.04 3.20 2.97 3ciiJ1 HIS 196 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.85 3ciiJ1 HIS 196 HE1 -0.02 0.16 0.03 -0.04 7.75 7.88 3ciiJ1 GLU 197 H -0.05 0.11 0.08 -0.55 8.60 8.18 3ciiJ1 GLU 197 HA -0.08 0.08 0.46 -0.75 4.29 4.00 3ciiJ1 GLU 197 HB2 -0.03 -0.03 0.15 -0.04 2.09 2.13 3ciiJ1 GLU 197 HB3 -0.04 0.04 -0.06 -0.04 1.99 1.89 3ciiJ1 GLU 197 HG2 -0.04 0.05 0.02 -0.04 2.34 2.32 3ciiJ1 GLU 197 HG3 -0.06 -0.02 -0.00 -0.04 2.34 2.22 3ciiJ1 ILE 198 H -0.15 0.24 0.16 -0.55 8.25 7.96 3ciiJ1 ILE 198 HA -0.17 0.17 0.72 -0.75 4.18 4.14 3ciiJ1 ILE 198 HB -0.14 0.06 -0.31 -0.04 1.89 1.46 3ciiJ1 ILE 198 HG12 -0.36 -0.07 -0.33 -0.04 1.49 0.69 3ciiJ1 ILE 198 HG13 -0.62 -0.01 -0.20 -0.04 1.21 0.33 3ciiJ1 ILE 198 HG23 -0.94 0.01 0.00 -0.04 0.93 -0.04 3ciiJ1 ILE 198 HD13 -1.65 0.00 -0.47 -0.04 0.88 -1.28 3ciiJ1 LYS 199 H -0.15 0.47 0.08 -0.55 8.42 8.27 3ciiJ1 LYS 199 HA -0.05 0.17 0.22 -0.75 4.32 3.91 3ciiJ1 LYS 199 HB2 -0.04 0.00 0.20 -0.04 1.87 1.99 3ciiJ1 LYS 199 HB3 -0.02 0.01 0.09 -0.04 1.79 1.83 3ciiJ1 LYS 199 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 3ciiJ1 LYS 199 HG3 -0.05 0.00 -0.07 -0.04 1.46 1.29 3ciiJ1 LYS 199 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3ciiJ1 LYS 199 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 3ciiJ1 LYS 199 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 3ciiJ1 LYS 199 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 3ciiJ1 ALA 204 HA 0.04 0.04 0.27 -0.75 4.34 3.93 3ciiJ1 ALA 204 HB3 0.02 -0.02 0.06 -0.04 1.41 1.43 3ciiJ1 GLU 205 H 0.03 0.14 0.08 -0.55 8.60 8.30 3ciiJ1 GLU 205 HA 0.00 0.17 0.69 -0.75 4.29 4.39 3ciiJ1 GLU 205 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 3ciiJ1 GLU 205 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 3ciiJ1 GLU 205 HG2 -0.00 -0.01 0.15 -0.04 2.34 2.43 3ciiJ1 GLU 205 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 3ciiJ1 LEU 206 H 0.06 0.25 -0.36 -0.55 8.37 7.78 3ciiJ1 LEU 206 HA 0.08 -0.04 0.53 -0.75 4.35 4.17 3ciiJ1 LEU 206 HB2 0.18 0.05 -0.16 -0.04 1.64 1.67 3ciiJ1 LEU 206 HB3 0.15 -0.11 -0.42 -0.04 1.64 1.22 3ciiJ1 LEU 206 HG 0.08 -0.02 0.01 -0.04 1.64 1.66 3ciiJ1 LEU 206 HD13 0.10 0.06 0.03 -0.04 0.93 1.08 3ciiJ1 LEU 206 HD23 0.08 -0.02 -0.11 -0.04 0.89 0.79 3ciiJ1 ASN 207 H 0.05 0.01 0.32 -0.55 8.53 8.36 3ciiJ1 ASN 207 HA -0.21 0.24 0.82 -0.75 4.76 4.86 3ciiJ1 ASN 207 HB2 -0.14 -0.10 -0.01 -0.04 2.88 2.59 3ciiJ1 ASN 207 HB3 -0.20 0.13 -0.02 -0.04 2.79 2.66 3ciiJ1 ASN 207 HD21 -0.04 -0.05 -0.37 -0.04 7.03 6.52 3ciiJ1 ASN 207 HD22 -0.05 -0.05 -0.26 -0.04 7.74 7.34 3ciiJ1 CYS 208 H 0.07 0.11 0.36 -0.55 8.50 8.50 3ciiJ1 CYS 208 HA -0.03 0.28 1.17 -0.75 4.58 5.25 3ciiJ1 CYS 208 HB2 -0.04 -0.05 0.09 -0.04 2.97 2.93 3ciiJ1 CYS 208 HB3 -0.78 0.10 0.18 -0.04 2.97 2.44 3ciiJ1 ALA 209 H 0.33 0.53 0.39 -0.55 8.40 9.10 3ciiJ1 ALA 209 HA 0.16 0.18 0.80 -0.75 4.34 4.74 3ciiJ1 ALA 209 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.37 3ciiJ1 VAL 210 H 0.03 0.67 0.39 -0.55 8.24 8.78 3ciiJ1 VAL 210 HA 0.09 0.17 0.78 -0.75 4.13 4.41 3ciiJ1 VAL 210 HB -0.24 0.07 -0.02 -0.04 2.12 1.89 3ciiJ1 VAL 210 HG13 -0.57 -0.02 -0.27 -0.04 0.97 0.06 3ciiJ1 VAL 210 HG23 -0.13 -0.01 -0.22 -0.04 0.95 0.54 3ciiJ1 LEU 211 H -0.04 0.73 0.31 -0.55 8.37 8.82 3ciiJ1 LEU 211 HA -0.03 0.14 0.81 -0.75 4.35 4.52 3ciiJ1 LEU 211 HB2 0.00 -0.05 0.00 -0.04 1.64 1.55 3ciiJ1 LEU 211 HB3 -0.03 0.06 0.15 -0.04 1.64 1.77 3ciiJ1 LEU 211 HG -0.06 0.15 -0.29 -0.04 1.64 1.40 3ciiJ1 LEU 211 HD13 -0.03 -0.02 -0.10 -0.04 0.93 0.74 3ciiJ1 LEU 211 HD23 -0.03 -0.00 -0.19 -0.04 0.89 0.63 3ciiJ1 GLN 212 H -0.05 0.57 0.20 -0.55 8.47 8.64 3ciiJ1 GLN 212 HA -0.08 0.32 0.61 -0.75 4.36 4.45 3ciiJ1 GLN 212 HB2 -0.07 -0.02 -0.02 -0.04 2.15 2.00 3ciiJ1 GLN 212 HB3 -0.06 0.00 -0.05 -0.04 2.02 1.87 3ciiJ1 GLN 212 HG2 -0.11 0.03 0.11 -0.04 2.40 2.39 3ciiJ1 GLN 212 HG3 -0.12 -0.03 -0.37 -0.04 2.39 1.83 3ciiJ1 GLN 212 HE21 -0.11 -0.01 -0.06 -0.04 6.97 6.75 3ciiJ1 GLN 212 HE22 -0.16 -0.02 -0.05 -0.04 7.69 7.42 3ciiJ1 VAL 213 H -0.06 0.30 0.11 -0.55 8.24 8.03 3ciiJ1 VAL 213 HA -0.05 0.03 0.35 -0.75 4.13 3.71 3ciiJ1 VAL 213 HB -0.04 0.02 0.15 -0.04 2.12 2.22 3ciiJ1 VAL 213 HG13 -0.05 0.01 0.03 -0.04 0.97 0.91 3ciiJ1 VAL 213 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.63 3ciiJ1 ASN 214 H -0.04 0.09 -0.13 -0.55 8.53 7.91 3ciiJ1 ASN 214 HA -0.02 -0.03 0.16 -0.75 4.76 4.11 3ciiJ1 ASN 214 HB2 -0.02 -0.05 -0.29 -0.04 2.88 2.47 3ciiJ1 ASN 214 HB3 -0.02 0.14 -0.01 -0.04 2.79 2.87 3ciiJ1 ASN 214 HD21 0.01 -0.02 -0.01 -0.04 7.03 6.96 3ciiJ1 ASN 214 HD22 -0.01 0.04 -0.04 -0.04 7.74 7.69 3ciiJ1 ARG 215 H -0.03 0.26 -0.35 -0.55 8.46 7.79 3ciiJ1 ARG 215 HA -0.01 0.07 0.42 -0.75 4.34 4.07 3ciiJ1 ARG 215 HB2 -0.03 0.10 -0.04 -0.04 1.90 1.89 3ciiJ1 ARG 215 HB3 -0.02 -0.03 0.04 -0.04 1.80 1.75 3ciiJ1 ARG 215 HG2 -0.01 0.19 -0.28 -0.04 1.67 1.52 3ciiJ1 ARG 215 HG3 -0.02 -0.04 -0.03 -0.04 1.67 1.54 3ciiJ1 ARG 215 HD2 -0.01 -0.05 0.06 -0.04 3.22 3.18 3ciiJ1 ARG 215 HD3 -0.01 0.02 0.18 -0.04 3.22 3.37 3ciiJ1 LEU 216 H -0.02 0.24 0.16 -0.55 8.37 8.20 3ciiJ1 LEU 216 HA -0.03 0.30 1.05 -0.75 4.35 4.91 3ciiJ1 LEU 216 HB2 -0.01 0.24 0.19 -0.04 1.64 2.01 3ciiJ1 LEU 216 HB3 -0.04 -0.02 -0.02 -0.04 1.64 1.51 3ciiJ1 LEU 216 HG 0.02 -0.08 -0.22 -0.04 1.64 1.33 3ciiJ1 LEU 216 HD13 0.22 0.01 -0.18 -0.04 0.93 0.93 3ciiJ1 LEU 216 HD23 0.02 0.01 -0.17 -0.04 0.89 0.71 3ciiJ1 LYS 217 H -0.05 0.72 0.40 -0.55 8.42 8.92 3ciiJ1 LYS 217 HA -0.07 0.00 0.96 -0.75 4.32 4.46 3ciiJ1 LYS 217 HB2 -0.05 0.06 -0.16 -0.04 1.87 1.69 3ciiJ1 LYS 217 HB3 -0.04 0.00 -0.13 -0.04 1.79 1.58 3ciiJ1 LYS 217 HG2 -0.01 0.00 0.08 -0.04 1.46 1.49 3ciiJ1 LYS 217 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 3ciiJ1 LYS 217 HD2 -0.03 0.03 -0.08 -0.04 1.69 1.56 3ciiJ1 LYS 217 HD3 -0.04 -0.01 -0.09 -0.04 1.68 1.50 3ciiJ1 LYS 217 HE2 -0.01 0.02 0.00 -0.04 2.99 2.97 3ciiJ1 LYS 217 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 3ciiJ1 SER 218 H -0.00 0.14 0.17 -0.55 8.46 8.22 3ciiJ1 SER 218 HA 0.14 0.17 0.68 -0.75 4.49 4.73 3ciiJ1 SER 218 HB2 0.14 -0.03 -0.03 -0.04 3.95 3.99 3ciiJ1 SER 218 HB3 0.12 0.04 0.17 -0.04 3.93 4.22 3ciiJ1 ALA 219 H 0.27 0.76 0.32 -0.55 8.40 9.19 3ciiJ1 ALA 219 HA 0.11 0.15 0.91 -0.75 4.34 4.77 3ciiJ1 ALA 219 HB3 0.09 0.02 -0.15 -0.04 1.41 1.33 3ciiJ1 GLN 220 H 0.15 0.18 0.16 -0.55 8.47 8.40 3ciiJ1 GLN 220 HA 0.12 0.12 0.62 -0.75 4.36 4.47 3ciiJ1 GLN 220 HB2 0.09 0.09 0.14 -0.04 2.15 2.44 3ciiJ1 GLN 220 HB3 0.14 -0.03 0.21 -0.04 2.02 2.30 3ciiJ1 GLN 220 HG2 0.08 0.03 -0.02 -0.04 2.40 2.45 3ciiJ1 GLN 220 HG3 0.08 -0.14 -0.01 -0.04 2.39 2.28 3ciiJ1 GLN 220 HE21 0.04 0.04 -0.00 -0.04 6.97 7.00 3ciiJ1 GLN 220 HE22 0.05 -0.01 -0.01 -0.04 7.69 7.68 3ciiJ1 CYS 221 H 0.06 0.23 0.34 -0.55 8.50 8.59 3ciiJ1 CYS 221 HA -0.04 0.10 0.29 -0.75 4.58 4.18 3ciiJ1 CYS 221 HB2 -0.09 0.06 0.13 -0.04 2.97 3.03 3ciiJ1 CYS 221 HB3 -0.21 -0.06 0.20 -0.04 2.97 2.86 3ciiJ1 GLY 222 H 0.12 -0.02 -0.69 -0.55 8.43 7.30 3ciiJ1 GLY 222 HA2 0.07 0.09 0.71 -0.51 4.01 4.37 3ciiJ1 GLY 222 HA3 0.07 0.01 0.24 -0.51 4.01 3.82 3ciiJ1 SER 223 H 0.31 0.57 -0.02 -0.55 8.46 8.77 3ciiJ1 SER 223 HA 0.15 0.01 0.43 -0.75 4.49 4.33 3ciiJ1 SER 223 HB2 0.33 0.08 0.08 -0.04 3.95 4.39 3ciiJ1 SER 223 HB3 0.10 0.03 -0.08 -0.04 3.93 3.93 3ciiJ1 SER 224 H 0.12 0.12 0.09 -0.55 8.46 8.24 3ciiJ1 SER 224 HA 0.24 0.18 0.46 -0.75 4.49 4.62 3ciiJ1 SER 224 HB2 0.08 -0.03 0.15 -0.04 3.95 4.10 3ciiJ1 SER 224 HB3 0.10 0.01 -0.14 -0.04 3.93 3.85 3ciiJ1 ILE 225 H 0.45 0.54 0.19 -0.55 8.25 8.88 3ciiJ1 ILE 225 HA -0.07 0.16 0.78 -0.75 4.18 4.29 3ciiJ1 ILE 225 HB -1.09 0.02 -0.06 -0.04 1.89 0.73 3ciiJ1 ILE 225 HG12 -0.19 0.06 -0.34 -0.04 1.49 0.98 3ciiJ1 ILE 225 HG13 -0.10 0.01 -0.47 -0.04 1.21 0.61 3ciiJ1 ILE 225 HG23 -0.49 0.00 -0.00 -0.04 0.93 0.40 3ciiJ1 ILE 225 HD13 -0.76 -0.01 -0.13 -0.04 0.88 -0.06 3ciiJ1 ILE 226 H -0.20 0.12 0.09 -0.55 8.25 7.71 3ciiJ1 ILE 226 HA 0.00 0.41 0.79 -0.75 4.18 4.63 3ciiJ1 ILE 226 HB -0.25 0.25 0.12 -0.04 1.89 1.97 3ciiJ1 ILE 226 HG12 -0.12 -0.08 0.03 -0.04 1.49 1.28 3ciiJ1 ILE 226 HG13 -0.11 0.00 0.01 -0.04 1.21 1.07 3ciiJ1 ILE 226 HG23 -0.21 -0.00 0.05 -0.04 0.93 0.73 3ciiJ1 ILE 226 HD13 -0.05 0.01 -0.30 -0.04 0.88 0.49 3ciiJ1 TYR 227 H -0.14 0.23 0.25 -0.55 8.29 8.08 3ciiJ1 TYR 227 HA 0.02 0.08 1.01 -0.75 4.56 4.92 3ciiJ1 TYR 227 HB2 0.07 0.07 -0.00 -0.04 3.06 3.16 3ciiJ1 TYR 227 HB3 0.19 -0.03 -0.08 -0.04 2.98 3.01 3ciiJ1 TYR 227 HD2 0.11 0.03 -0.18 -0.04 7.15 7.07 3ciiJ1 TYR 227 HE2 0.11 0.01 -0.16 -0.04 6.85 6.76 3ciiJ1 HIS 228 H 0.09 0.23 0.27 -0.55 8.41 8.46 3ciiJ1 HIS 228 HA -0.09 0.31 1.02 -0.75 4.63 5.11 3ciiJ1 HIS 228 HB2 0.04 -0.07 0.12 -0.04 3.26 3.32 3ciiJ1 HIS 228 HB3 0.00 0.09 0.12 -0.04 3.20 3.37 3ciiJ1 HIS 228 HD2 -0.13 0.02 -0.03 -0.04 6.97 6.78 3ciiJ1 HIS 228 HE1 -0.22 -0.12 0.03 -0.04 7.75 7.39 3ciiJ1 CYS 229 H 0.13 0.31 0.31 -0.55 8.50 8.69 3ciiJ1 CYS 229 HA 0.19 0.18 1.00 -0.75 4.58 5.19 3ciiJ1 CYS 229 HB2 0.04 -0.08 0.05 -0.04 2.97 2.94 3ciiJ1 CYS 229 HB3 0.25 0.13 0.01 -0.04 2.97 3.33 3ciiJ1 LYS 230 H 0.16 0.71 0.22 -0.55 8.42 8.95 3ciiJ1 LYS 230 HA 0.10 0.32 1.04 -0.75 4.32 5.03 3ciiJ1 LYS 230 HB2 0.16 -0.11 -0.21 -0.04 1.87 1.67 3ciiJ1 LYS 230 HB3 0.08 -0.01 -0.08 -0.04 1.79 1.74 3ciiJ1 LYS 230 HG2 -0.13 0.07 0.08 -0.04 1.46 1.45 3ciiJ1 LYS 230 HG3 -0.56 0.04 0.06 -0.04 1.46 0.96 3ciiJ1 LYS 230 HD2 0.21 -0.01 0.06 -0.04 1.69 1.91 3ciiJ1 LYS 230 HD3 0.08 -0.05 0.04 -0.04 1.68 1.70 3ciiJ1 LYS 230 HE2 -0.02 0.09 0.03 -0.04 2.99 3.05 3ciiJ1 LYS 230 HE3 -0.05 -0.05 0.02 -0.04 2.99 2.87 3ciiJ1 HIS 231 H 0.09 0.34 0.22 -0.55 8.41 8.51 3ciiJ1 HIS 231 HA 0.07 0.18 0.82 -0.75 4.63 4.95 3ciiJ1 HIS 231 HB2 0.14 0.01 0.13 -0.04 3.26 3.51 3ciiJ1 HIS 231 HB3 0.04 -0.00 0.23 -0.04 3.20 3.42 3ciiJ1 HIS 231 HD2 -0.01 -0.02 0.10 -0.04 6.97 7.00 3ciiJ1 HIS 231 HE1 -0.25 0.12 -0.13 -0.04 7.75 7.45 3ciiJ1 LYS 232 H 0.24 0.25 0.13 -0.55 8.42 8.49 3ciiJ1 LYS 232 HA 0.05 0.22 0.75 -0.75 4.32 4.59 3ciiJ1 LYS 232 HB2 0.07 0.02 0.11 -0.04 1.87 2.04 3ciiJ1 LYS 232 HB3 0.04 0.03 0.10 -0.04 1.79 1.92 3ciiJ1 LYS 232 HG2 0.03 0.01 0.00 -0.04 1.46 1.46 3ciiJ1 LYS 232 HG3 0.03 0.02 -0.01 -0.04 1.46 1.47 3ciiJ1 LYS 232 HD2 0.01 -0.06 -0.44 -0.04 1.69 1.15 3ciiJ1 LYS 232 HD3 -0.01 0.04 -0.04 -0.04 1.68 1.62 3ciiJ1 LYS 232 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 3ciiJ1 LYS 232 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91