============================================================================= 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. TYR 5 0.840 25.409 55.197 28.087 -99.200 -91.000 TYR 13 0.840 17.999 39.895 21.379 -99.200 -91.000 PHE 24 1.000 16.036 40.896 12.738 -99.200 -91.000 HIS 33 0.900 15.218 37.064 9.523 -99.200 -91.000 HIS 37 0.900 15.702 32.344 7.350 -99.200 -91.000 PHE 43 1.000 0.615 35.159 14.658 -99.200 -91.000 PHE 52 1.000 -3.804 37.236 7.338 -99.200 -91.000 HIS 57 0.900 1.879 42.725 8.532 -99.200 -91.000 HIS 61 0.900 -7.784 39.280 6.473 -99.200 -91.000 HIS 65 0.900 -12.947 39.190 6.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2iH1 ASN 2093 HA 0.02 -0.09 0.24 -0.75 4.76 4.18 1f2iH1 ASN 2093 HB2 0.02 0.05 0.06 -0.04 2.88 2.97 1f2iH1 ASN 2093 HB3 0.03 0.02 0.08 -0.04 2.79 2.88 1f2iH1 ASN 2093 HD21 0.01 0.03 -0.02 -0.04 7.03 7.00 1f2iH1 ASN 2093 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1f2iH1 LEU 2094 H 0.02 0.14 0.10 -0.55 8.37 8.09 1f2iH1 LEU 2094 HA 0.07 0.11 0.39 -0.75 4.35 4.16 1f2iH1 LEU 2094 HB2 -0.01 0.03 0.13 -0.04 1.64 1.74 1f2iH1 LEU 2094 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 1f2iH1 LEU 2094 HG 0.00 0.03 -0.09 -0.04 1.64 1.54 1f2iH1 LEU 2094 HD13 -0.12 0.00 0.05 -0.04 0.93 0.82 1f2iH1 LEU 2094 HD23 -0.03 0.00 -0.00 -0.04 0.89 0.81 1f2iH1 LEU 2095 H 0.03 0.05 -0.26 -0.55 8.37 7.65 1f2iH1 LEU 2095 HA 0.04 0.10 0.39 -0.75 4.35 4.12 1f2iH1 LEU 2095 HB2 0.02 -0.02 0.02 -0.04 1.64 1.62 1f2iH1 LEU 2095 HB3 0.02 0.05 0.01 -0.04 1.64 1.68 1f2iH1 LEU 2095 HG 0.02 -0.07 0.02 -0.04 1.64 1.57 1f2iH1 LEU 2095 HD13 0.01 0.00 0.00 -0.04 0.93 0.91 1f2iH1 LEU 2095 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1f2iH1 ASN 2096 H 0.06 0.34 -0.44 -0.55 8.53 7.94 1f2iH1 ASN 2096 HA 0.03 0.15 0.70 -0.75 4.76 4.88 1f2iH1 ASN 2096 HB2 0.03 0.15 0.03 -0.04 2.88 3.05 1f2iH1 ASN 2096 HB3 0.01 -0.04 0.12 -0.04 2.79 2.85 1f2iH1 ASN 2096 HD21 0.01 -0.04 -0.03 -0.04 7.03 6.94 1f2iH1 ASN 2096 HD22 0.02 0.05 -0.00 -0.04 7.74 7.76 1f2iH1 TYR 2097 H 0.16 0.41 -0.30 -0.55 8.29 8.01 1f2iH1 TYR 2097 HA 0.00 0.05 0.55 -0.75 4.56 4.41 1f2iH1 TYR 2097 HB2 0.00 -0.04 0.10 -0.04 3.06 3.08 1f2iH1 TYR 2097 HB3 0.00 0.06 0.13 -0.04 2.98 3.13 1f2iH1 TYR 2097 HD2 0.00 -0.02 -0.24 -0.04 7.15 6.85 1f2iH1 TYR 2097 HE2 0.00 -0.05 -0.11 -0.04 6.85 6.65 1f2iH1 VAL 2098 H -0.59 0.25 0.18 -0.55 8.24 7.53 1f2iH1 VAL 2098 HA -0.04 0.12 0.83 -0.75 4.13 4.28 1f2iH1 VAL 2098 HB -0.08 0.01 -0.01 -0.04 2.12 2.00 1f2iH1 VAL 2098 HG13 -0.04 0.02 -0.18 -0.04 0.97 0.73 1f2iH1 VAL 2098 HG23 -0.16 0.00 0.02 -0.04 0.95 0.77 1f2iH1 VAL 2099 H 0.02 0.11 0.07 -0.55 8.24 7.89 1f2iH1 VAL 2099 HA 0.09 0.07 0.42 -0.75 4.13 3.95 1f2iH1 VAL 2099 HB 0.04 -0.05 0.10 -0.04 2.12 2.17 1f2iH1 VAL 2099 HG13 0.08 0.05 -0.04 -0.04 0.97 1.03 1f2iH1 VAL 2099 HG23 0.16 -0.01 0.05 -0.04 0.95 1.12 1f2iH1 PRO 2100 HA -0.06 0.03 0.52 -0.51 4.44 4.42 1f2iH1 PRO 2100 HB2 -0.01 0.04 -0.04 -0.04 2.28 2.24 1f2iH1 PRO 2100 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 1f2iH1 PRO 2100 HG2 0.02 -0.00 0.08 -0.04 2.03 2.09 1f2iH1 PRO 2100 HG3 -0.11 0.08 0.13 -0.04 2.03 2.08 1f2iH1 PRO 2100 HD2 0.07 0.04 0.19 -0.04 3.68 3.94 1f2iH1 PRO 2100 HD3 -0.05 0.12 0.26 -0.04 3.65 3.94 1f2iH1 LYS 2101 H -0.02 0.08 0.17 -0.55 8.42 8.10 1f2iH1 LYS 2101 HA 0.01 0.06 0.52 -0.75 4.32 4.16 1f2iH1 LYS 2101 HB2 -0.01 -0.02 0.13 -0.04 1.87 1.93 1f2iH1 LYS 2101 HB3 0.01 0.01 0.05 -0.04 1.79 1.81 1f2iH1 LYS 2101 HG2 -0.00 0.06 0.04 -0.04 1.46 1.52 1f2iH1 LYS 2101 HG3 -0.01 -0.00 0.09 -0.04 1.46 1.50 1f2iH1 LYS 2101 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1f2iH1 LYS 2101 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 1f2iH1 LYS 2101 HE2 -0.00 0.03 0.02 -0.04 2.99 2.99 1f2iH1 LYS 2101 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 1f2iH1 MET 2102 H 0.03 0.23 0.26 -0.55 8.47 8.44 1f2iH1 MET 2102 HA 0.00 0.13 0.43 -0.75 4.52 4.32 1f2iH1 MET 2102 HB2 -0.00 -0.12 0.06 -0.04 2.15 2.05 1f2iH1 MET 2102 HB3 0.00 0.14 -0.06 -0.04 2.03 2.07 1f2iH1 MET 2102 HG2 0.03 0.15 -0.16 -0.04 2.63 2.61 1f2iH1 MET 2102 HG3 0.03 -0.03 -0.10 -0.04 2.56 2.41 1f2iH1 MET 2102 HE3 -0.03 -0.01 -0.06 -0.04 2.10 1.96 1f2iH1 ARG 2103 H -0.00 0.20 -0.08 -0.55 8.46 8.02 1f2iH1 ARG 2103 HA 0.08 0.15 0.27 -0.75 4.34 4.09 1f2iH1 ARG 2103 HB2 -0.04 0.01 -0.03 -0.04 1.90 1.81 1f2iH1 ARG 2103 HB3 -0.02 -0.05 -0.66 -0.04 1.80 1.04 1f2iH1 ARG 2103 HG2 0.00 -0.01 -0.29 -0.04 1.67 1.33 1f2iH1 ARG 2103 HG3 -0.00 -0.20 -0.90 -0.04 1.67 0.53 1f2iH1 ARG 2103 HD2 -0.03 -0.01 -0.13 -0.04 3.22 3.01 1f2iH1 ARG 2103 HD3 -0.06 0.00 -0.08 -0.04 3.22 3.04 1f2iH1 PRO 2104 HA -0.09 0.14 0.57 -0.51 4.44 4.56 1f2iH1 PRO 2104 HB2 -0.42 0.01 -0.00 -0.04 2.28 1.82 1f2iH1 PRO 2104 HB3 -0.14 0.02 0.06 -0.04 2.02 1.92 1f2iH1 PRO 2104 HG2 -0.22 0.04 0.03 -0.04 2.03 1.84 1f2iH1 PRO 2104 HG3 -0.06 0.02 0.00 -0.04 2.03 1.96 1f2iH1 PRO 2104 HD2 0.19 0.22 0.23 -0.04 3.68 4.28 1f2iH1 PRO 2104 HD3 0.06 0.07 -0.16 -0.04 3.65 3.58 1f2iH1 TYR 2105 H 0.19 0.49 -0.14 -0.55 8.29 8.28 1f2iH1 TYR 2105 HA 0.06 0.16 0.79 -0.75 4.56 4.82 1f2iH1 TYR 2105 HB2 0.16 -0.05 0.01 -0.04 3.06 3.15 1f2iH1 TYR 2105 HB3 0.11 -0.00 -0.03 -0.04 2.98 3.01 1f2iH1 TYR 2105 HD2 0.06 0.13 -0.27 -0.04 7.15 7.04 1f2iH1 TYR 2105 HE2 0.03 0.14 -0.00 -0.04 6.85 6.98 1f2iH1 ALA 2106 H 0.08 0.24 0.11 -0.55 8.40 8.28 1f2iH1 ALA 2106 HA 0.05 0.20 0.90 -0.75 4.34 4.73 1f2iH1 ALA 2106 HB3 0.02 0.03 -0.04 -0.04 1.41 1.39 1f2iH1 CYS 2107 H 0.08 0.63 0.24 -0.55 8.50 8.90 1f2iH1 CYS 2107 HA 0.23 0.02 0.45 -0.75 4.58 4.53 1f2iH1 CYS 2107 HB2 0.29 -0.03 0.10 -0.04 2.97 3.29 1f2iH1 CYS 2107 HB3 0.18 0.06 0.09 -0.04 2.97 3.26 1f2iH1 PRO 2108 HA 0.05 0.14 0.38 -0.51 4.44 4.50 1f2iH1 PRO 2108 HB2 0.04 -0.01 0.01 -0.04 2.28 2.28 1f2iH1 PRO 2108 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 1f2iH1 PRO 2108 HG2 0.09 -0.02 0.07 -0.04 2.03 2.13 1f2iH1 PRO 2108 HG3 0.09 0.03 0.08 -0.04 2.03 2.19 1f2iH1 PRO 2108 HD2 0.20 0.00 0.23 -0.04 3.68 4.07 1f2iH1 PRO 2108 HD3 0.14 0.21 0.25 -0.04 3.65 4.21 1f2iH1 VAL 2109 H 0.07 0.01 -0.26 -0.55 8.24 7.52 1f2iH1 VAL 2109 HA -0.05 0.01 0.42 -0.75 4.13 3.76 1f2iH1 VAL 2109 HB -0.10 -0.01 0.05 -0.04 2.12 2.02 1f2iH1 VAL 2109 HG13 -0.22 -0.04 -0.12 -0.04 0.97 0.55 1f2iH1 VAL 2109 HG23 -0.41 0.01 0.04 -0.04 0.95 0.55 1f2iH1 GLU 2110 H -0.03 0.10 0.24 -0.55 8.60 8.36 1f2iH1 GLU 2110 HA 0.00 0.19 0.44 -0.75 4.29 4.16 1f2iH1 GLU 2110 HB2 -0.01 -0.07 0.18 -0.04 2.09 2.14 1f2iH1 GLU 2110 HB3 -0.01 0.01 -0.02 -0.04 1.99 1.93 1f2iH1 GLU 2110 HG2 -0.00 0.06 0.11 -0.04 2.34 2.46 1f2iH1 GLU 2110 HG3 -0.00 -0.03 0.06 -0.04 2.34 2.32 1f2iH1 SER 2111 H -0.04 0.01 -0.18 -0.55 8.46 7.70 1f2iH1 SER 2111 HA -0.00 0.19 0.61 -0.75 4.49 4.53 1f2iH1 SER 2111 HB2 -0.00 0.02 0.13 -0.04 3.95 4.06 1f2iH1 SER 2111 HB3 -0.02 -0.01 0.05 -0.04 3.93 3.91 1f2iH1 CYS 2112 H 0.01 0.49 -0.62 -0.55 8.50 7.84 1f2iH1 CYS 2112 HA 0.08 0.12 0.91 -0.75 4.58 4.93 1f2iH1 CYS 2112 HB2 0.08 -0.06 -0.08 -0.04 2.97 2.87 1f2iH1 CYS 2112 HB3 0.14 0.13 0.05 -0.04 2.97 3.25 1f2iH1 ASP 2113 H 0.03 0.12 0.09 -0.55 8.40 8.10 1f2iH1 ASP 2113 HA -0.00 0.31 0.84 -0.75 4.63 5.02 1f2iH1 ASP 2113 HB2 -0.02 0.01 0.14 -0.04 2.71 2.81 1f2iH1 ASP 2113 HB3 -0.00 0.04 -0.04 -0.04 2.70 2.66 1f2iH1 ARG 2114 H -0.00 0.04 -0.19 -0.55 8.46 7.76 1f2iH1 ARG 2114 HA -0.24 0.13 0.64 -0.75 4.34 4.12 1f2iH1 ARG 2114 HB2 -0.20 -0.04 0.10 -0.04 1.90 1.71 1f2iH1 ARG 2114 HB3 -0.70 0.02 -0.08 -0.04 1.80 1.01 1f2iH1 ARG 2114 HG2 -0.18 0.06 -0.01 -0.04 1.67 1.50 1f2iH1 ARG 2114 HG3 -0.02 -0.04 0.00 -0.04 1.67 1.57 1f2iH1 ARG 2114 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1f2iH1 ARG 2114 HD3 -0.31 -0.00 -0.04 -0.04 3.22 2.83 1f2iH1 ARG 2115 H -0.42 0.23 0.23 -0.55 8.46 7.95 1f2iH1 ARG 2115 HA -0.14 0.27 0.86 -0.75 4.34 4.59 1f2iH1 ARG 2115 HB2 -0.14 -0.07 0.04 -0.04 1.90 1.69 1f2iH1 ARG 2115 HB3 -0.06 0.23 -0.13 -0.04 1.80 1.79 1f2iH1 ARG 2115 HG2 -0.05 -0.01 -0.26 -0.04 1.67 1.31 1f2iH1 ARG 2115 HG3 -0.10 0.07 -0.25 -0.04 1.67 1.36 1f2iH1 ARG 2115 HD2 -0.05 -0.03 -0.04 -0.04 3.22 3.06 1f2iH1 ARG 2115 HD3 -0.05 0.10 -0.02 -0.04 3.22 3.21 1f2iH1 PHE 2116 H 0.18 0.70 0.20 -0.55 8.34 8.88 1f2iH1 PHE 2116 HA 0.02 0.23 1.04 -0.75 4.62 5.16 1f2iH1 PHE 2116 HB2 0.05 0.10 0.09 -0.04 3.15 3.35 1f2iH1 PHE 2116 HB3 0.01 -0.19 0.17 -0.04 3.06 3.01 1f2iH1 PHE 2116 HD2 -0.01 0.07 -0.05 -0.04 7.28 7.25 1f2iH1 PHE 2116 HE2 -0.21 0.02 -0.10 -0.04 7.38 7.05 1f2iH1 PHE 2116 HZ -0.45 0.01 -0.08 -0.04 7.32 6.76 1f2iH1 SER 2117 H 0.21 0.13 0.25 -0.55 8.46 8.50 1f2iH1 SER 2117 HA 0.17 0.18 0.70 -0.75 4.49 4.79 1f2iH1 SER 2117 HB2 0.09 0.02 0.18 -0.04 3.95 4.20 1f2iH1 SER 2117 HB3 0.09 0.15 0.26 -0.04 3.93 4.38 1f2iH1 ARG 2118 H 0.13 0.03 0.04 -0.55 8.46 8.10 1f2iH1 ARG 2118 HA -0.12 0.30 0.92 -0.75 4.34 4.69 1f2iH1 ARG 2118 HB2 -0.05 -0.04 0.09 -0.04 1.90 1.86 1f2iH1 ARG 2118 HB3 -0.13 -0.15 0.10 -0.04 1.80 1.59 1f2iH1 ARG 2118 HG2 -0.01 0.07 0.02 -0.04 1.67 1.70 1f2iH1 ARG 2118 HG3 0.04 0.07 -0.35 -0.04 1.67 1.39 1f2iH1 ARG 2118 HD2 0.01 0.09 -0.02 -0.04 3.22 3.26 1f2iH1 ARG 2118 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1f2iH1 SER 2119 H -0.63 0.26 0.17 -0.55 8.46 7.71 1f2iH1 SER 2119 HA -0.53 0.17 0.61 -0.75 4.49 3.99 1f2iH1 SER 2119 HB2 -0.23 0.05 0.06 -0.04 3.95 3.79 1f2iH1 SER 2119 HB3 -0.98 0.10 0.07 -0.04 3.93 3.09 1f2iH1 ASP 2120 H -0.21 0.12 -0.05 -0.55 8.40 7.72 1f2iH1 ASP 2120 HA -0.11 0.17 0.55 -0.75 4.63 4.48 1f2iH1 ASP 2120 HB2 -0.09 0.05 0.08 -0.04 2.71 2.72 1f2iH1 ASP 2120 HB3 -0.09 0.06 0.08 -0.04 2.70 2.72 1f2iH1 GLU 2121 H -0.21 0.08 -0.51 -0.55 8.60 7.42 1f2iH1 GLU 2121 HA -0.26 0.12 0.48 -0.75 4.29 3.87 1f2iH1 GLU 2121 HB2 -0.22 0.18 0.13 -0.04 2.09 2.13 1f2iH1 GLU 2121 HB3 -0.64 0.06 0.01 -0.04 1.99 1.38 1f2iH1 GLU 2121 HG2 -0.09 0.07 0.03 -0.04 2.34 2.32 1f2iH1 GLU 2121 HG3 -0.09 -0.08 -0.00 -0.04 2.34 2.12 1f2iH1 LEU 2122 H -0.29 0.20 -0.16 -0.55 8.37 7.57 1f2iH1 LEU 2122 HA -0.45 0.06 0.42 -0.75 4.35 3.63 1f2iH1 LEU 2122 HB2 0.25 0.06 0.02 -0.04 1.64 1.94 1f2iH1 LEU 2122 HB3 0.00 0.05 0.10 -0.04 1.64 1.75 1f2iH1 LEU 2122 HG 0.14 -0.04 -0.24 -0.04 1.64 1.46 1f2iH1 LEU 2122 HD13 0.39 0.00 -0.16 -0.04 0.93 1.13 1f2iH1 LEU 2122 HD23 0.21 0.02 -0.21 -0.04 0.89 0.86 1f2iH1 THR 2123 H -0.12 0.38 -0.24 -0.55 8.28 7.75 1f2iH1 THR 2123 HA -0.00 0.07 0.41 -0.75 4.39 4.12 1f2iH1 THR 2123 HB -0.05 -0.00 0.11 -0.04 4.32 4.33 1f2iH1 THR 2123 HG23 0.00 0.00 -0.06 -0.04 1.22 1.13 1f2iH1 ARG 2124 H -0.12 0.20 -0.53 -0.55 8.46 7.45 1f2iH1 ARG 2124 HA -0.01 0.09 0.47 -0.75 4.34 4.14 1f2iH1 ARG 2124 HB2 -0.14 0.15 0.20 -0.04 1.90 2.07 1f2iH1 ARG 2124 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.66 1f2iH1 ARG 2124 HG2 -0.02 -0.02 0.07 -0.04 1.67 1.66 1f2iH1 ARG 2124 HG3 -0.06 0.05 0.08 -0.04 1.67 1.70 1f2iH1 ARG 2124 HD2 -0.09 -0.08 0.03 -0.04 3.22 3.03 1f2iH1 ARG 2124 HD3 -0.11 -0.05 0.04 -0.04 3.22 3.05 1f2iH1 HIS 2125 H -0.11 0.44 -0.03 -0.55 8.41 8.16 1f2iH1 HIS 2125 HA -0.07 0.03 0.38 -0.75 4.63 4.22 1f2iH1 HIS 2125 HB2 -0.18 0.01 0.09 -0.04 3.26 3.15 1f2iH1 HIS 2125 HB3 -0.14 0.06 0.17 -0.04 3.20 3.25 1f2iH1 HIS 2125 HD2 0.23 0.03 -0.12 -0.04 6.97 7.07 1f2iH1 HIS 2125 HE1 0.08 0.01 -0.01 -0.04 7.75 7.79 1f2iH1 ILE 2126 H 0.02 0.54 -0.27 -0.55 8.25 7.99 1f2iH1 ILE 2126 HA -0.12 -0.01 0.41 -0.75 4.18 3.71 1f2iH1 ILE 2126 HB 0.03 0.14 0.04 -0.04 1.89 2.06 1f2iH1 ILE 2126 HG12 0.22 -0.11 0.06 -0.04 1.49 1.63 1f2iH1 ILE 2126 HG13 0.13 0.51 0.14 -0.04 1.21 1.95 1f2iH1 ILE 2126 HG23 0.09 -0.03 0.08 -0.04 0.93 1.03 1f2iH1 ILE 2126 HD13 0.10 -0.01 0.00 -0.04 0.88 0.93 1f2iH1 ARG 2127 H -0.08 0.54 -0.57 -0.55 8.46 7.80 1f2iH1 ARG 2127 HA -0.03 -0.02 0.60 -0.75 4.34 4.14 1f2iH1 ARG 2127 HB2 -0.01 0.24 0.16 -0.04 1.90 2.24 1f2iH1 ARG 2127 HB3 -0.00 0.10 0.18 -0.04 1.80 2.04 1f2iH1 ARG 2127 HG2 -0.01 -0.10 0.03 -0.04 1.67 1.55 1f2iH1 ARG 2127 HG3 0.00 0.19 0.13 -0.04 1.67 1.96 1f2iH1 ARG 2127 HD2 0.02 0.12 0.07 -0.04 3.22 3.39 1f2iH1 ARG 2127 HD3 -0.00 -0.10 0.03 -0.04 3.22 3.11 1f2iH1 ILE 2128 H -0.28 0.53 -0.24 -0.55 8.25 7.71 1f2iH1 ILE 2128 HA -0.09 0.10 0.56 -0.75 4.18 4.00 1f2iH1 ILE 2128 HB -0.57 0.25 0.21 -0.04 1.89 1.75 1f2iH1 ILE 2128 HG12 -0.06 -0.01 0.04 -0.04 1.49 1.42 1f2iH1 ILE 2128 HG13 -0.10 -0.01 -0.01 -0.04 1.21 1.05 1f2iH1 ILE 2128 HG23 -0.17 -0.01 -0.10 -0.04 0.93 0.61 1f2iH1 ILE 2128 HD13 -0.02 -0.02 0.04 -0.04 0.88 0.84 1f2iH1 HIS 2129 H -0.27 0.16 -0.18 -0.55 8.41 7.57 1f2iH1 HIS 2129 HA -0.04 0.13 0.56 -0.75 4.63 4.53 1f2iH1 HIS 2129 HB2 -0.04 0.13 0.15 -0.04 3.26 3.46 1f2iH1 HIS 2129 HB3 -0.02 -0.01 0.04 -0.04 3.20 3.16 1f2iH1 HIS 2129 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.94 1f2iH1 HIS 2129 HE1 0.05 0.01 -0.05 -0.04 7.75 7.72 1f2iH1 THR 2130 H 0.02 0.20 -0.07 -0.55 8.28 7.88 1f2iH1 THR 2130 HA 0.03 0.18 0.71 -0.75 4.39 4.56 1f2iH1 THR 2130 HB 0.00 -0.00 0.09 -0.04 4.32 4.37 1f2iH1 THR 2130 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 1f2iH1 GLY 2131 H -0.01 0.22 -0.40 -0.55 8.43 7.69 1f2iH1 GLY 2131 HA2 -0.01 0.07 0.28 -0.51 4.01 3.83 1f2iH1 GLY 2131 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 1f2iH1 GLN 2132 H -0.01 -0.06 -0.30 -0.55 8.47 7.54 1f2iH1 GLN 2132 HA -0.03 0.06 0.35 -0.75 4.36 3.98 1f2iH1 GLN 2132 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.14 1f2iH1 GLN 2132 HB3 -0.05 -0.01 -0.07 -0.04 2.02 1.85 1f2iH1 GLN 2132 HG2 -0.03 0.04 -0.03 -0.04 2.40 2.33 1f2iH1 GLN 2132 HG3 -0.02 0.00 -0.05 -0.04 2.39 2.29 1f2iH1 GLN 2132 HE21 -0.02 -0.02 -0.01 -0.04 6.97 6.88 1f2iH1 GLN 2132 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1f2iH1 LYS 2133 H -0.05 0.17 -0.03 -0.55 8.42 7.96 1f2iH1 LYS 2133 HA 0.02 0.11 0.52 -0.75 4.32 4.23 1f2iH1 LYS 2133 HB2 -0.04 0.01 0.01 -0.04 1.87 1.81 1f2iH1 LYS 2133 HB3 -0.01 -0.10 -0.29 -0.04 1.79 1.35 1f2iH1 LYS 2133 HG2 0.03 -0.19 -0.33 -0.04 1.46 0.93 1f2iH1 LYS 2133 HG3 -0.01 0.18 -0.51 -0.04 1.46 1.09 1f2iH1 LYS 2133 HD2 -0.05 0.02 -0.09 -0.04 1.69 1.52 1f2iH1 LYS 2133 HD3 -0.10 0.09 -0.20 -0.04 1.68 1.43 1f2iH1 LYS 2133 HE2 -0.02 -0.10 -0.06 -0.04 2.99 2.77 1f2iH1 LYS 2133 HE3 -0.03 0.08 -0.07 -0.04 2.99 2.93 1f2iH1 PRO 2134 HA -0.22 0.10 0.51 -0.51 4.44 4.33 1f2iH1 PRO 2134 HB2 -1.21 -0.02 -0.06 -0.04 2.28 0.96 1f2iH1 PRO 2134 HB3 -0.37 0.01 0.05 -0.04 2.02 1.67 1f2iH1 PRO 2134 HG2 -0.43 0.04 0.02 -0.04 2.03 1.62 1f2iH1 PRO 2134 HG3 -0.21 -0.00 -0.04 -0.04 2.03 1.74 1f2iH1 PRO 2134 HD2 -0.18 0.14 0.17 -0.04 3.68 3.77 1f2iH1 PRO 2134 HD3 -0.08 0.22 -0.40 -0.04 3.65 3.34 1f2iH1 PHE 2135 H -0.27 0.32 -0.09 -0.55 8.34 7.75 1f2iH1 PHE 2135 HA 0.06 0.10 0.68 -0.75 4.62 4.71 1f2iH1 PHE 2135 HB2 0.12 -0.02 -0.03 -0.04 3.15 3.18 1f2iH1 PHE 2135 HB3 0.05 -0.00 -0.05 -0.04 3.06 3.01 1f2iH1 PHE 2135 HD2 0.04 0.08 -0.37 -0.04 7.28 6.98 1f2iH1 PHE 2135 HE2 -0.00 0.21 -0.03 -0.04 7.38 7.52 1f2iH1 PHE 2135 HZ -0.01 0.03 -0.01 -0.04 7.32 7.28 1f2iH1 GLN 2136 H 0.13 0.21 0.19 -0.55 8.47 8.46 1f2iH1 GLN 2136 HA 0.23 0.30 0.95 -0.75 4.36 5.08 1f2iH1 GLN 2136 HB2 0.05 0.06 -0.16 -0.04 2.15 2.06 1f2iH1 GLN 2136 HB3 0.07 -0.04 -0.02 -0.04 2.02 1.99 1f2iH1 GLN 2136 HG2 0.09 0.04 -0.41 -0.04 2.40 2.08 1f2iH1 GLN 2136 HG3 0.05 0.09 -0.53 -0.04 2.39 1.97 1f2iH1 GLN 2136 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 1f2iH1 GLN 2136 HE22 0.00 0.02 -0.09 -0.04 7.69 7.57 1f2iH1 CYS 2137 H 0.28 0.75 0.16 -0.55 8.50 9.14 1f2iH1 CYS 2137 HA 0.19 0.09 0.64 -0.75 4.58 4.74 1f2iH1 CYS 2137 HB2 0.55 0.11 0.06 -0.04 2.97 3.65 1f2iH1 CYS 2137 HB3 0.38 -0.08 0.20 -0.04 2.97 3.43 1f2iH1 ARG 2138 H 0.07 0.20 0.18 -0.55 8.46 8.36 1f2iH1 ARG 2138 HA 0.04 0.16 0.48 -0.75 4.34 4.27 1f2iH1 ARG 2138 HB2 0.01 0.05 0.09 -0.04 1.90 2.01 1f2iH1 ARG 2138 HB3 0.03 0.05 0.09 -0.04 1.80 1.92 1f2iH1 ARG 2138 HG2 0.03 -0.09 0.13 -0.04 1.67 1.70 1f2iH1 ARG 2138 HG3 -0.01 0.04 -0.10 -0.04 1.67 1.56 1f2iH1 ARG 2138 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 1f2iH1 ARG 2138 HD3 0.01 -0.00 0.02 -0.04 3.22 3.21 1f2iH1 ILE 2139 H -0.01 -0.04 -0.18 -0.55 8.25 7.47 1f2iH1 ILE 2139 HA -0.08 0.22 0.70 -0.75 4.18 4.26 1f2iH1 ILE 2139 HB -0.48 -0.08 0.09 -0.04 1.89 1.38 1f2iH1 ILE 2139 HG12 -0.15 0.06 0.01 -0.04 1.49 1.37 1f2iH1 ILE 2139 HG13 -0.10 -0.10 -0.07 -0.04 1.21 0.90 1f2iH1 ILE 2139 HG23 -0.49 0.03 -0.15 -0.04 0.93 0.28 1f2iH1 ILE 2139 HD13 -0.17 0.01 0.01 -0.04 0.88 0.69 1f2iH1 CYS 2140 H 0.08 -0.08 -0.08 -0.55 8.50 7.88 1f2iH1 CYS 2140 HA 0.05 0.35 1.03 -0.75 4.58 5.26 1f2iH1 CYS 2140 HB2 0.16 0.06 0.11 -0.04 2.97 3.26 1f2iH1 CYS 2140 HB3 0.26 0.05 -0.07 -0.04 2.97 3.17 1f2iH1 MET 2141 H 0.08 0.36 -0.05 -0.55 8.47 8.31 1f2iH1 MET 2141 HA 0.05 0.11 0.29 -0.75 4.52 4.22 1f2iH1 MET 2141 HB2 0.02 0.37 -0.02 -0.04 2.15 2.48 1f2iH1 MET 2141 HB3 0.01 -0.06 0.17 -0.04 2.03 2.11 1f2iH1 MET 2141 HG2 0.02 0.02 -0.27 -0.04 2.63 2.36 1f2iH1 MET 2141 HG3 0.01 -0.03 -0.05 -0.04 2.56 2.45 1f2iH1 MET 2141 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.04 1f2iH1 ARG 2142 H 0.12 -0.09 -0.38 -0.55 8.46 7.55 1f2iH1 ARG 2142 HA -0.11 0.14 0.54 -0.75 4.34 4.16 1f2iH1 ARG 2142 HB2 -0.07 0.08 0.00 -0.04 1.90 1.87 1f2iH1 ARG 2142 HB3 0.02 -0.13 0.04 -0.04 1.80 1.70 1f2iH1 ARG 2142 HG2 -1.35 -0.07 -0.28 -0.04 1.67 -0.08 1f2iH1 ARG 2142 HG3 -0.62 0.08 -0.04 -0.04 1.67 1.04 1f2iH1 ARG 2142 HD2 -0.20 0.02 -0.01 -0.04 3.22 2.99 1f2iH1 ARG 2142 HD3 -0.24 -0.03 -0.04 -0.04 3.22 2.87 1f2iH1 ASN 2143 H -0.25 0.16 0.20 -0.55 8.53 8.09 1f2iH1 ASN 2143 HA 0.02 0.20 0.89 -0.75 4.76 5.12 1f2iH1 ASN 2143 HB2 -0.12 -0.05 0.08 -0.04 2.88 2.75 1f2iH1 ASN 2143 HB3 -0.04 0.16 -0.07 -0.04 2.79 2.79 1f2iH1 ASN 2143 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 1f2iH1 ASN 2143 HD22 -0.07 -0.05 0.06 -0.04 7.74 7.63 1f2iH1 PHE 2144 H 0.31 0.75 0.22 -0.55 8.34 9.07 1f2iH1 PHE 2144 HA 0.05 0.18 0.92 -0.75 4.62 5.01 1f2iH1 PHE 2144 HB2 0.16 0.06 0.04 -0.04 3.15 3.36 1f2iH1 PHE 2144 HB3 0.11 -0.18 0.09 -0.04 3.06 3.05 1f2iH1 PHE 2144 HD2 0.03 0.13 -0.06 -0.04 7.28 7.34 1f2iH1 PHE 2144 HE2 -0.15 0.00 -0.10 -0.04 7.38 7.09 1f2iH1 PHE 2144 HZ -1.65 -0.01 -0.11 -0.04 7.32 5.51 1f2iH1 SER 2145 H 0.23 0.14 0.18 -0.55 8.46 8.46 1f2iH1 SER 2145 HA 0.16 0.21 0.72 -0.75 4.49 4.82 1f2iH1 SER 2145 HB2 0.09 0.06 0.10 -0.04 3.95 4.16 1f2iH1 SER 2145 HB3 0.08 0.11 0.09 -0.04 3.93 4.17 1f2iH1 ARG 2146 H 0.29 0.06 -0.01 -0.55 8.46 8.24 1f2iH1 ARG 2146 HA 0.03 0.30 1.01 -0.75 4.34 4.93 1f2iH1 ARG 2146 HB2 -0.01 0.00 0.07 -0.04 1.90 1.92 1f2iH1 ARG 2146 HB3 -0.32 -0.22 0.05 -0.04 1.80 1.27 1f2iH1 ARG 2146 HG2 -0.09 0.01 0.05 -0.04 1.67 1.60 1f2iH1 ARG 2146 HG3 0.06 0.15 -0.31 -0.04 1.67 1.53 1f2iH1 ARG 2146 HD2 0.00 0.07 -0.04 -0.04 3.22 3.21 1f2iH1 ARG 2146 HD3 0.14 0.02 -0.04 -0.04 3.22 3.30 1f2iH1 SER 2147 H -0.73 0.23 0.17 -0.55 8.46 7.59 1f2iH1 SER 2147 HA -0.66 0.15 0.56 -0.75 4.49 3.79 1f2iH1 SER 2147 HB2 -0.73 0.08 0.07 -0.04 3.95 3.33 1f2iH1 SER 2147 HB3 -1.14 0.05 0.12 -0.04 3.93 2.92 1f2iH1 ASP 2148 H -0.36 0.09 -0.02 -0.55 8.40 7.56 1f2iH1 ASP 2148 HA -0.19 0.15 0.47 -0.75 4.63 4.32 1f2iH1 ASP 2148 HB2 -0.17 0.08 0.04 -0.04 2.71 2.62 1f2iH1 ASP 2148 HB3 -0.21 0.03 0.09 -0.04 2.70 2.56 1f2iH1 HIS 2149 H -0.33 0.01 -0.35 -0.55 8.41 7.19 1f2iH1 HIS 2149 HA -0.09 0.13 0.36 -0.75 4.63 4.27 1f2iH1 HIS 2149 HB2 -0.01 0.00 0.04 -0.04 3.26 3.25 1f2iH1 HIS 2149 HB3 0.01 0.08 -0.03 -0.04 3.20 3.23 1f2iH1 HIS 2149 HD2 0.04 -0.02 0.01 -0.04 6.97 6.96 1f2iH1 HIS 2149 HE1 -0.01 0.05 -0.04 -0.04 7.75 7.70 1f2iH1 LEU 2150 H -0.23 0.25 -0.25 -0.55 8.37 7.60 1f2iH1 LEU 2150 HA -1.24 0.07 0.38 -0.75 4.35 2.81 1f2iH1 LEU 2150 HB2 -0.23 0.09 -0.00 -0.04 1.64 1.46 1f2iH1 LEU 2150 HB3 -0.19 -0.00 0.15 -0.04 1.64 1.55 1f2iH1 LEU 2150 HG -0.08 0.02 -0.45 -0.04 1.64 1.09 1f2iH1 LEU 2150 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 1f2iH1 LEU 2150 HD23 0.11 -0.00 -0.20 -0.04 0.89 0.76 1f2iH1 THR 2151 H -0.17 0.55 -0.11 -0.55 8.28 7.99 1f2iH1 THR 2151 HA -0.07 -0.01 0.31 -0.75 4.39 3.86 1f2iH1 THR 2151 HB -0.11 0.11 0.15 -0.04 4.32 4.44 1f2iH1 THR 2151 HG23 -0.06 -0.01 -0.13 -0.04 1.22 0.98 1f2iH1 THR 2152 H -0.07 0.37 -0.32 -0.55 8.28 7.71 1f2iH1 THR 2152 HA -0.04 0.04 0.45 -0.75 4.39 4.09 1f2iH1 THR 2152 HB -0.01 -0.02 0.02 -0.04 4.32 4.28 1f2iH1 THR 2152 HG23 -0.01 0.04 0.04 -0.04 1.22 1.25 1f2iH1 HIS 2153 H -0.05 0.49 -0.11 -0.55 8.41 8.20 1f2iH1 HIS 2153 HA -0.07 0.00 0.39 -0.75 4.63 4.20 1f2iH1 HIS 2153 HB2 -0.10 -0.03 0.11 -0.04 3.26 3.21 1f2iH1 HIS 2153 HB3 -0.51 0.12 0.28 -0.04 3.20 3.05 1f2iH1 HIS 2153 HD2 0.07 -0.04 -0.12 -0.04 6.97 6.84 1f2iH1 HIS 2153 HE1 0.10 0.03 -0.06 -0.04 7.75 7.78 1f2iH1 ILE 2154 H -0.06 0.67 -0.14 -0.55 8.25 8.17 1f2iH1 ILE 2154 HA -0.03 -0.07 0.35 -0.75 4.18 3.68 1f2iH1 ILE 2154 HB -0.03 0.26 0.05 -0.04 1.89 2.13 1f2iH1 ILE 2154 HG12 0.04 0.14 -0.10 -0.04 1.49 1.53 1f2iH1 ILE 2154 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.08 1f2iH1 ILE 2154 HG23 0.02 -0.03 -0.06 -0.04 0.93 0.82 1f2iH1 ILE 2154 HD13 0.12 -0.03 0.04 -0.04 0.88 0.97 1f2iH1 ARG 2155 H -0.10 0.46 -0.64 -0.55 8.46 7.63 1f2iH1 ARG 2155 HA -0.03 0.02 0.58 -0.75 4.34 4.16 1f2iH1 ARG 2155 HB2 -0.05 0.28 0.15 -0.04 1.90 2.24 1f2iH1 ARG 2155 HB3 -0.04 -0.06 0.11 -0.04 1.80 1.77 1f2iH1 ARG 2155 HG2 -0.03 -0.07 0.01 -0.04 1.67 1.55 1f2iH1 ARG 2155 HG3 -0.04 0.15 0.04 -0.04 1.67 1.78 1f2iH1 ARG 2155 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 1f2iH1 ARG 2155 HD3 -0.02 -0.05 0.02 -0.04 3.22 3.12 1f2iH1 THR 2156 H -0.25 0.62 -0.12 -0.55 8.28 7.98 1f2iH1 THR 2156 HA -0.10 0.10 0.54 -0.75 4.39 4.18 1f2iH1 THR 2156 HB -0.14 -0.04 0.15 -0.04 4.32 4.25 1f2iH1 THR 2156 HG23 -0.07 0.00 0.05 -0.04 1.22 1.16 1f2iH1 HIS 2157 H -0.09 0.17 -0.49 -0.55 8.41 7.46 1f2iH1 HIS 2157 HA -0.04 0.13 0.67 -0.75 4.63 4.64 1f2iH1 HIS 2157 HB2 -0.07 0.12 0.05 -0.04 3.26 3.33 1f2iH1 HIS 2157 HB3 -0.03 -0.04 0.03 -0.04 3.20 3.12 1f2iH1 HIS 2157 HD2 -0.20 0.07 0.08 -0.04 6.97 6.87 1f2iH1 HIS 2157 HE1 0.09 0.00 -0.09 -0.04 7.75 7.71 1f2iH1 THR 2158 H 0.01 0.13 -0.26 -0.55 8.28 7.62 1f2iH1 THR 2158 HA 0.02 0.18 0.52 -0.75 4.39 4.36 1f2iH1 THR 2158 HB 0.00 -0.02 0.06 -0.04 4.32 4.33 1f2iH1 THR 2158 HG23 0.02 0.00 -0.01 -0.04 1.22 1.18