============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 23 0.840 20.712 19.507 -4.428 -99.200 -91.000 PHE 26 1.000 24.996 25.945 1.067 -99.200 -91.000 PHE 27 1.000 16.853 31.695 -1.220 -99.200 -91.000 TYR 32 0.840 18.296 23.334 -8.501 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kzaA17 CYS 93 H 0.01 0.22 0.16 -0.55 8.50 8.34 2kzaA17 CYS 93 HA 0.01 0.11 0.31 -0.75 4.58 4.26 2kzaA17 CYS 93 HB2 0.01 -0.47 0.09 -0.04 2.97 2.56 2kzaA17 CYS 93 HB3 0.01 0.18 0.05 -0.04 2.97 3.17 2kzaA17 VAL 94 H 0.02 -0.16 -0.04 -0.55 8.24 7.51 2kzaA17 VAL 94 HA 0.01 0.10 0.49 -0.75 4.13 3.98 2kzaA17 VAL 94 HB 0.03 0.04 -0.57 -0.04 2.12 1.58 2kzaA17 VAL 94 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 2kzaA17 VAL 94 HG23 0.03 0.03 -0.01 -0.04 0.95 0.96 2kzaA17 ALA 95 H 0.00 0.18 0.17 -0.55 8.40 8.20 2kzaA17 ALA 95 HA 0.00 0.05 0.34 -0.75 4.34 3.97 2kzaA17 ALA 95 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2kzaA17 THR 96 H -0.01 0.19 0.04 -0.55 8.28 7.95 2kzaA17 THR 96 HA 0.02 0.27 0.54 -0.75 4.39 4.46 2kzaA17 THR 96 HB -0.03 -0.01 -0.08 -0.04 4.32 4.16 2kzaA17 THR 96 HG23 -0.00 0.00 0.12 -0.04 1.22 1.30 2kzaA17 ARG 97 H 0.04 0.79 0.03 -0.55 8.46 8.76 2kzaA17 ARG 97 HA -0.01 -0.05 -0.07 -0.75 4.34 3.45 2kzaA17 ARG 97 HB2 -0.66 0.02 0.08 -0.04 1.90 1.30 2kzaA17 ARG 97 HB3 -0.13 -0.05 -0.05 -0.04 1.80 1.53 2kzaA17 ARG 97 HG2 -0.18 0.27 -0.07 -0.04 1.67 1.65 2kzaA17 ARG 97 HG3 -0.20 -0.02 -0.03 -0.04 1.67 1.38 2kzaA17 ARG 97 HD2 -0.07 -0.09 -0.29 -0.04 3.22 2.73 2kzaA17 ARG 97 HD3 -0.07 0.08 -0.40 -0.04 3.22 2.79 2kzaA17 ASN 98 H 0.05 -0.10 -0.55 -0.55 8.53 7.39 2kzaA17 ASN 98 HA -0.04 0.26 0.87 -0.75 4.76 5.09 2kzaA17 ASN 98 HB2 -0.00 -0.03 -0.07 -0.04 2.88 2.74 2kzaA17 ASN 98 HB3 0.03 -0.10 0.07 -0.04 2.79 2.75 2kzaA17 ASN 98 HD21 0.00 -0.19 0.05 -0.04 7.03 6.85 2kzaA17 ASN 98 HD22 0.00 0.05 0.00 -0.04 7.74 7.75 2kzaA17 SER 99 H 0.09 0.07 0.12 -0.55 8.46 8.20 2kzaA17 SER 99 HA 0.15 0.32 0.71 -0.75 4.49 4.92 2kzaA17 SER 99 HB2 0.07 0.10 -0.01 -0.04 3.95 4.06 2kzaA17 SER 99 HB3 0.05 -0.12 -0.04 -0.04 3.93 3.78 2kzaA17 CYS 100 H 0.06 0.43 0.11 -0.55 8.50 8.54 2kzaA17 CYS 100 HA 0.04 0.11 0.63 -0.75 4.58 4.60 2kzaA17 CYS 100 HB2 -0.02 0.13 -0.45 -0.04 2.97 2.59 2kzaA17 CYS 100 HB3 -0.01 -0.02 -0.03 -0.04 2.97 2.86 2kzaA17 LYS 101 H 0.01 0.08 0.03 -0.55 8.42 7.98 2kzaA17 LYS 101 HA 0.00 0.06 0.33 -0.75 4.32 3.95 2kzaA17 LYS 101 HB2 0.01 0.19 -0.26 -0.04 1.87 1.77 2kzaA17 LYS 101 HB3 0.01 -0.05 0.17 -0.04 1.79 1.87 2kzaA17 LYS 101 HG2 -0.00 0.03 -0.03 -0.04 1.46 1.42 2kzaA17 LYS 101 HG3 -0.00 0.02 0.01 -0.04 1.46 1.44 2kzaA17 LYS 101 HD2 -0.01 -0.17 -0.32 -0.04 1.69 1.16 2kzaA17 LYS 101 HD3 -0.01 0.06 -0.10 -0.04 1.68 1.60 2kzaA17 LYS 101 HE2 -0.03 -0.02 -0.07 -0.04 2.99 2.83 2kzaA17 LYS 101 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 2kzaA17 PRO 102 HA 0.02 -0.01 0.26 -0.51 4.44 4.20 2kzaA17 PRO 102 HB2 0.01 0.05 0.13 -0.04 2.28 2.43 2kzaA17 PRO 102 HB3 0.02 0.06 -0.03 -0.04 2.02 2.02 2kzaA17 PRO 102 HG2 0.01 0.07 0.05 -0.04 2.03 2.12 2kzaA17 PRO 102 HG3 0.01 0.08 0.04 -0.04 2.03 2.12 2kzaA17 PRO 102 HD2 0.01 0.10 0.12 -0.04 3.68 3.87 2kzaA17 PRO 102 HD3 0.01 0.05 0.08 -0.04 3.65 3.75 2kzaA17 ALA 103 H 0.01 0.63 0.30 -0.55 8.40 8.79 2kzaA17 ALA 103 HA 0.01 0.23 0.84 -0.75 4.34 4.66 2kzaA17 ALA 103 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2kzaA17 ALA 104 H 0.01 0.14 0.15 -0.55 8.40 8.16 2kzaA17 ALA 104 HA 0.01 0.20 0.61 -0.75 4.34 4.40 2kzaA17 ALA 104 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 2kzaA17 ALA 105 H 0.01 -0.03 -0.66 -0.55 8.40 7.17 2kzaA17 ALA 105 HA 0.01 0.03 0.12 -0.75 4.34 3.74 2kzaA17 ALA 105 HB3 0.01 0.03 0.00 -0.04 1.41 1.40 2kzaA17 ALA 106 H 0.01 0.07 -0.15 -0.55 8.40 7.78 2kzaA17 ALA 106 HA 0.01 0.01 0.83 -0.75 4.34 4.45 2kzaA17 ALA 106 HB3 0.02 0.06 -0.09 -0.04 1.41 1.36 2kzaA17 CYS 107 H 0.02 0.12 -0.00 -0.55 8.50 8.09 2kzaA17 CYS 107 HA 0.03 0.11 0.39 -0.75 4.58 4.36 2kzaA17 CYS 107 HB2 0.02 -0.05 -0.52 -0.04 2.97 2.39 2kzaA17 CYS 107 HB3 0.02 0.02 0.09 -0.04 2.97 3.06 2kzaA17 CYS 108 H 0.02 -0.06 0.09 -0.55 8.50 7.99 2kzaA17 CYS 108 HA 0.01 0.03 0.28 -0.75 4.58 4.15 2kzaA17 CYS 108 HB2 0.01 0.11 -0.05 -0.04 2.97 3.00 2kzaA17 CYS 108 HB3 0.01 -0.08 0.11 -0.04 2.97 2.97 2kzaA17 ASP 109 H 0.01 0.05 0.12 -0.55 8.40 8.03 2kzaA17 ASP 109 HA 0.01 -0.01 0.44 -0.75 4.63 4.31 2kzaA17 ASP 109 HB2 0.01 0.26 0.31 -0.04 2.71 3.26 2kzaA17 ASP 109 HB3 0.01 -0.13 0.12 -0.04 2.70 2.66 2kzaA17 PRO 110 HA 0.01 0.18 0.37 -0.51 4.44 4.49 2kzaA17 PRO 110 HB2 0.01 0.06 0.04 -0.04 2.28 2.35 2kzaA17 PRO 110 HB3 0.01 0.04 0.09 -0.04 2.02 2.11 2kzaA17 PRO 110 HG2 0.00 0.04 0.01 -0.04 2.03 2.05 2kzaA17 PRO 110 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 2kzaA17 PRO 110 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 2kzaA17 PRO 110 HD3 0.01 0.08 0.17 -0.04 3.65 3.86 2kzaA17 CYS 111 H 0.01 -0.01 -0.55 -0.55 8.50 7.40 2kzaA17 CYS 111 HA 0.01 0.17 0.56 -0.75 4.58 4.56 2kzaA17 CYS 111 HB2 0.00 -0.04 0.04 -0.04 2.97 2.93 2kzaA17 CYS 111 HB3 0.00 -0.06 -0.03 -0.04 2.97 2.84 2kzaA17 ALA 112 H 0.01 0.33 -0.37 -0.55 8.40 7.83 2kzaA17 ALA 112 HA 0.01 -0.04 0.73 -0.75 4.34 4.29 2kzaA17 ALA 112 HB3 0.03 -0.01 -0.21 -0.04 1.41 1.17 2kzaA17 SER 113 H 0.05 0.43 0.06 -0.55 8.46 8.45 2kzaA17 SER 113 HA 0.03 0.15 0.60 -0.75 4.49 4.52 2kzaA17 SER 113 HB2 0.03 0.10 -0.25 -0.04 3.95 3.79 2kzaA17 SER 113 HB3 0.05 -0.02 -0.04 -0.04 3.93 3.87 2kzaA17 CYS 114 H 0.03 0.18 0.11 -0.55 8.50 8.28 2kzaA17 CYS 114 HA 0.06 0.04 0.44 -0.75 4.58 4.36 2kzaA17 CYS 114 HB2 0.02 0.01 0.10 -0.04 2.97 3.05 2kzaA17 CYS 114 HB3 0.00 0.04 0.18 -0.04 2.97 3.16 2kzaA17 TYR 115 H 0.14 0.48 0.52 -0.55 8.29 8.88 2kzaA17 TYR 115 HA -0.05 0.18 0.93 -0.75 4.56 4.87 2kzaA17 TYR 115 HB2 0.00 0.05 0.03 -0.04 3.06 3.10 2kzaA17 TYR 115 HB3 0.05 -0.04 0.21 -0.04 2.98 3.16 2kzaA17 TYR 115 HD2 0.05 -0.04 -0.06 -0.04 7.15 7.07 2kzaA17 TYR 115 HE2 0.02 -0.05 -0.07 -0.04 6.85 6.71 2kzaA17 CYS 116 H -0.74 0.25 0.20 -0.55 8.50 7.66 2kzaA17 CYS 116 HA -0.63 0.09 0.92 -0.75 4.58 4.21 2kzaA17 CYS 116 HB2 -0.31 0.08 0.02 -0.04 2.97 2.72 2kzaA17 CYS 116 HB3 -0.27 -0.06 0.06 -0.04 2.97 2.66 2kzaA17 ARG 117 H -0.34 -0.00 0.06 -0.55 8.46 7.63 2kzaA17 ARG 117 HA -0.35 0.31 0.88 -0.75 4.34 4.43 2kzaA17 ARG 117 HB2 0.04 -0.13 0.17 -0.04 1.90 1.93 2kzaA17 ARG 117 HB3 0.03 0.13 0.02 -0.04 1.80 1.94 2kzaA17 ARG 117 HG2 0.12 0.13 -0.01 -0.04 1.67 1.87 2kzaA17 ARG 117 HG3 -0.23 0.03 -0.03 -0.04 1.67 1.39 2kzaA17 ARG 117 HD2 -0.02 -0.21 -0.04 -0.04 3.22 2.90 2kzaA17 ARG 117 HD3 0.14 -0.18 -0.19 -0.04 3.22 2.95 2kzaA17 PHE 118 H -0.22 0.18 0.12 -0.55 8.34 7.87 2kzaA17 PHE 118 HA 0.01 0.12 0.32 -0.75 4.62 4.32 2kzaA17 PHE 118 HB2 0.09 -0.09 0.15 -0.04 3.15 3.25 2kzaA17 PHE 118 HB3 0.06 0.08 0.00 -0.04 3.06 3.17 2kzaA17 PHE 118 HD2 0.04 0.01 0.06 -0.04 7.28 7.34 2kzaA17 PHE 118 HE2 0.04 0.02 0.02 -0.04 7.38 7.42 2kzaA17 PHE 118 HZ 0.04 0.02 0.01 -0.04 7.32 7.36 2kzaA17 PHE 119 H 0.35 0.03 -0.17 -0.55 8.34 8.00 2kzaA17 PHE 119 HA 0.05 0.12 0.34 -0.75 4.62 4.37 2kzaA17 PHE 119 HB2 0.05 0.03 0.09 -0.04 3.15 3.28 2kzaA17 PHE 119 HB3 -0.00 -0.28 0.01 -0.04 3.06 2.74 2kzaA17 PHE 119 HD2 0.02 -0.09 -0.04 -0.04 7.28 7.13 2kzaA17 PHE 119 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 2kzaA17 PHE 119 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2kzaA17 ARG 120 H 0.05 -0.01 -0.35 -0.55 8.46 7.60 2kzaA17 ARG 120 HA -0.11 -0.10 0.26 -0.75 4.34 3.64 2kzaA17 ARG 120 HB2 -0.06 0.26 -0.46 -0.04 1.90 1.60 2kzaA17 ARG 120 HB3 -0.08 -0.04 0.21 -0.04 1.80 1.85 2kzaA17 ARG 120 HG2 -0.12 0.06 -0.05 -0.04 1.67 1.53 2kzaA17 ARG 120 HG3 -0.06 0.01 -0.04 -0.04 1.67 1.54 2kzaA17 ARG 120 HD2 -0.08 0.01 0.07 -0.04 3.22 3.18 2kzaA17 ARG 120 HD3 -0.12 -0.10 0.02 -0.04 3.22 2.98 2kzaA17 SER 121 H 0.14 -0.15 -0.51 -0.55 8.46 7.39 2kzaA17 SER 121 HA -0.02 0.26 0.88 -0.75 4.49 4.85 2kzaA17 SER 121 HB2 -0.11 0.07 0.03 -0.04 3.95 3.89 2kzaA17 SER 121 HB3 -0.29 0.03 -0.11 -0.04 3.93 3.52 2kzaA17 ALA 122 H 0.12 -0.15 -0.07 -0.55 8.40 7.75 2kzaA17 ALA 122 HA 0.06 0.29 0.89 -0.75 4.34 4.82 2kzaA17 ALA 122 HB3 0.10 0.02 0.09 -0.04 1.41 1.57 2kzaA17 CYS 123 H -0.08 0.16 -0.25 -0.55 8.50 7.78 2kzaA17 CYS 123 HA -0.59 0.09 0.55 -0.75 4.58 3.87 2kzaA17 CYS 123 HB2 -0.11 -0.07 -0.11 -0.04 2.97 2.64 2kzaA17 CYS 123 HB3 -0.22 0.18 -0.14 -0.04 2.97 2.74 2kzaA17 TYR 124 H -0.46 0.67 0.28 -0.55 8.29 8.24 2kzaA17 TYR 124 HA 0.03 0.03 0.03 -0.75 4.56 3.89 2kzaA17 TYR 124 HB2 0.04 -0.28 -0.42 -0.04 3.06 2.36 2kzaA17 TYR 124 HB3 0.03 0.26 -0.95 -0.04 2.98 2.29 2kzaA17 TYR 124 HD2 0.08 0.04 -0.30 -0.04 7.15 6.93 2kzaA17 TYR 124 HE2 0.19 -0.02 -0.07 -0.04 6.85 6.90 2kzaA17 CYS 125 H 0.16 0.20 -0.12 -0.55 8.50 8.20 2kzaA17 CYS 125 HA 0.11 0.12 0.34 -0.75 4.58 4.39 2kzaA17 CYS 125 HB2 0.07 -0.06 0.10 -0.04 2.97 3.04 2kzaA17 CYS 125 HB3 0.06 0.11 0.04 -0.04 2.97 3.14 2kzaA17 ARG 126 H 0.18 0.52 0.58 -0.55 8.46 9.19 2kzaA17 ARG 126 HA 0.09 0.03 0.93 -0.75 4.34 4.64 2kzaA17 ARG 126 HB2 0.43 0.02 0.03 -0.04 1.90 2.34 2kzaA17 ARG 126 HB3 0.12 0.02 0.09 -0.04 1.80 1.99 2kzaA17 ARG 126 HG2 -0.07 0.06 -0.17 -0.04 1.67 1.45 2kzaA17 ARG 126 HG3 0.03 -0.03 0.03 -0.04 1.67 1.66 2kzaA17 ARG 126 HD2 -0.03 0.02 -0.05 -0.04 3.22 3.12 2kzaA17 ARG 126 HD3 0.32 -0.01 -0.07 -0.04 3.22 3.43 2kzaA17 VAL 127 H 0.01 0.18 0.16 -0.55 8.24 8.04 2kzaA17 VAL 127 HA 0.01 0.03 0.65 -0.75 4.13 4.07 2kzaA17 VAL 127 HB -0.01 -0.12 0.11 -0.04 2.12 2.06 2kzaA17 VAL 127 HG13 0.00 0.04 -0.04 -0.04 0.97 0.93 2kzaA17 VAL 127 HG23 -0.02 0.02 0.17 -0.04 0.95 1.08 2kzaA17 LEU 128 H 0.00 0.30 0.26 -0.55 8.37 8.38 2kzaA17 LEU 128 HA -0.06 0.16 0.61 -0.75 4.35 4.31 2kzaA17 LEU 128 HB2 0.01 0.02 0.08 -0.04 1.64 1.71 2kzaA17 LEU 128 HB3 -0.02 0.03 0.18 -0.04 1.64 1.79 2kzaA17 LEU 128 HG 0.02 0.00 -0.02 -0.04 1.64 1.60 2kzaA17 LEU 128 HD13 -0.17 0.01 -0.03 -0.04 0.93 0.70 2kzaA17 LEU 128 HD23 -0.09 0.01 -0.29 -0.04 0.89 0.48 2kzaA17 SER 129 H -0.01 -0.06 -0.59 -0.55 8.46 7.25 2kzaA17 SER 129 HA -0.01 0.26 0.82 -0.75 4.49 4.81 2kzaA17 SER 129 HB2 -0.00 0.15 0.02 -0.04 3.95 4.08 2kzaA17 SER 129 HB3 -0.00 -0.17 0.08 -0.04 3.93 3.80 2kzaA17 LEU 130 H -0.01 0.03 0.02 -0.55 8.37 7.86 2kzaA17 LEU 130 HA -0.01 0.01 0.31 -0.75 4.35 3.90 2kzaA17 LEU 130 HB2 -0.02 0.27 0.05 -0.04 1.64 1.91 2kzaA17 LEU 130 HB3 -0.02 -0.02 0.17 -0.04 1.64 1.74 2kzaA17 LEU 130 HG -0.03 -0.10 -0.44 -0.04 1.64 1.04 2kzaA17 LEU 130 HD13 -0.03 0.01 -0.11 -0.04 0.93 0.76 2kzaA17 LEU 130 HD23 -0.03 0.00 0.02 -0.04 0.89 0.84 2kzaA17 ASN 131 H -0.01 -0.06 -0.35 -0.55 8.53 7.56 2kzaA17 ASN 131 HA -0.01 0.21 0.68 -0.75 4.76 4.89 2kzaA17 ASN 131 HB2 -0.00 0.00 -0.15 -0.04 2.88 2.69 2kzaA17 ASN 131 HB3 -0.00 -0.03 0.14 -0.04 2.79 2.85 2kzaA17 ASN 131 HD21 -0.00 -0.05 0.05 -0.04 7.03 6.99 2kzaA17 ASN 131 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.70 2kzaA17 CYS 132 H -0.01 0.04 -0.09 -0.55 8.50 7.90 2kzaA17 CYS 132 HA -0.00 0.31 0.75 -0.75 4.58 4.88 2kzaA17 CYS 132 HB2 -0.00 0.03 -0.07 -0.04 2.97 2.89 2kzaA17 CYS 132 HB3 -0.00 -0.02 0.04 -0.04 2.97 2.95