============================================================================= 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 20.757 19.254 -4.590 -99.200 -91.000 PHE 26 1.000 25.161 26.612 0.926 -99.200 -91.000 PHE 27 1.000 16.414 31.385 -1.655 -99.200 -91.000 TYR 32 0.840 18.382 23.162 -8.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kzaA9 CYS 93 H 0.01 0.23 0.17 -0.55 8.50 8.35 2kzaA9 CYS 93 HA 0.01 0.06 0.29 -0.75 4.58 4.19 2kzaA9 CYS 93 HB2 0.01 -0.53 0.17 -0.04 2.97 2.57 2kzaA9 CYS 93 HB3 0.01 0.23 0.14 -0.04 2.97 3.31 2kzaA9 VAL 94 H 0.02 -0.19 0.05 -0.55 8.24 7.57 2kzaA9 VAL 94 HA 0.02 0.12 0.54 -0.75 4.13 4.05 2kzaA9 VAL 94 HB 0.03 -0.03 -0.62 -0.04 2.12 1.46 2kzaA9 VAL 94 HG13 0.04 -0.05 -0.28 -0.04 0.97 0.64 2kzaA9 VAL 94 HG23 0.03 0.02 -0.06 -0.04 0.95 0.90 2kzaA9 ALA 95 H 0.01 0.13 0.15 -0.55 8.40 8.14 2kzaA9 ALA 95 HA 0.01 0.17 0.55 -0.75 4.34 4.31 2kzaA9 ALA 95 HB3 -0.00 0.02 0.12 -0.04 1.41 1.50 2kzaA9 THR 96 H -0.00 0.17 0.10 -0.55 8.28 8.00 2kzaA9 THR 96 HA 0.03 0.21 0.54 -0.75 4.39 4.41 2kzaA9 THR 96 HB -0.01 -0.01 -0.07 -0.04 4.32 4.19 2kzaA9 THR 96 HG23 0.01 0.02 0.13 -0.04 1.22 1.35 2kzaA9 ARG 97 H 0.07 0.81 0.10 -0.55 8.46 8.89 2kzaA9 ARG 97 HA 0.11 -0.06 -0.02 -0.75 4.34 3.62 2kzaA9 ARG 97 HB2 -0.49 0.01 0.08 -0.04 1.90 1.47 2kzaA9 ARG 97 HB3 -0.06 -0.04 -0.05 -0.04 1.80 1.61 2kzaA9 ARG 97 HG2 -0.14 0.26 -0.04 -0.04 1.67 1.71 2kzaA9 ARG 97 HG3 -0.16 -0.02 -0.02 -0.04 1.67 1.42 2kzaA9 ARG 97 HD2 -0.06 -0.00 -0.13 -0.04 3.22 2.99 2kzaA9 ARG 97 HD3 -0.04 -0.20 -0.53 -0.04 3.22 2.41 2kzaA9 ASN 98 H 0.06 -0.11 -0.53 -0.55 8.53 7.39 2kzaA9 ASN 98 HA -0.05 0.26 0.88 -0.75 4.76 5.09 2kzaA9 ASN 98 HB2 0.00 -0.07 -0.04 -0.04 2.88 2.74 2kzaA9 ASN 98 HB3 0.03 -0.03 0.03 -0.04 2.79 2.78 2kzaA9 ASN 98 HD21 0.00 -0.23 0.08 -0.04 7.03 6.84 2kzaA9 ASN 98 HD22 -0.00 0.05 0.02 -0.04 7.74 7.77 2kzaA9 SER 99 H 0.10 0.02 0.10 -0.55 8.46 8.14 2kzaA9 SER 99 HA 0.17 0.30 0.55 -0.75 4.49 4.76 2kzaA9 SER 99 HB2 0.06 0.09 -0.29 -0.04 3.95 3.78 2kzaA9 SER 99 HB3 0.06 -0.02 -0.05 -0.04 3.93 3.87 2kzaA9 CYS 100 H 0.08 0.51 0.09 -0.55 8.50 8.63 2kzaA9 CYS 100 HA 0.05 0.13 0.68 -0.75 4.58 4.68 2kzaA9 CYS 100 HB2 0.01 -0.01 -0.71 -0.04 2.97 2.22 2kzaA9 CYS 100 HB3 0.00 0.06 -0.09 -0.04 2.97 2.91 2kzaA9 LYS 101 H 0.01 0.07 0.03 -0.55 8.42 7.99 2kzaA9 LYS 101 HA 0.01 0.06 0.32 -0.75 4.32 3.95 2kzaA9 LYS 101 HB2 0.02 0.09 -0.47 -0.04 1.87 1.47 2kzaA9 LYS 101 HB3 0.02 -0.06 0.27 -0.04 1.79 1.97 2kzaA9 LYS 101 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 2kzaA9 LYS 101 HG3 0.00 0.01 -0.00 -0.04 1.46 1.43 2kzaA9 LYS 101 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.66 2kzaA9 LYS 101 HD3 -0.00 -0.09 -0.03 -0.04 1.68 1.52 2kzaA9 LYS 101 HE2 -0.01 -0.06 -0.11 -0.04 2.99 2.77 2kzaA9 LYS 101 HE3 0.01 0.03 -0.17 -0.04 2.99 2.82 2kzaA9 PRO 102 HA 0.02 -0.05 0.28 -0.51 4.44 4.18 2kzaA9 PRO 102 HB2 0.01 0.06 0.15 -0.04 2.28 2.46 2kzaA9 PRO 102 HB3 0.02 0.03 -0.02 -0.04 2.02 2.00 2kzaA9 PRO 102 HG2 0.01 0.08 0.05 -0.04 2.03 2.13 2kzaA9 PRO 102 HG3 0.01 0.06 0.04 -0.04 2.03 2.10 2kzaA9 PRO 102 HD2 0.01 0.12 0.12 -0.04 3.68 3.89 2kzaA9 PRO 102 HD3 0.02 0.04 0.08 -0.04 3.65 3.74 2kzaA9 ALA 103 H 0.01 0.65 0.29 -0.55 8.40 8.81 2kzaA9 ALA 103 HA 0.01 0.23 0.84 -0.75 4.34 4.66 2kzaA9 ALA 103 HB3 0.01 0.03 0.00 -0.04 1.41 1.41 2kzaA9 ALA 104 H 0.01 0.08 0.16 -0.55 8.40 8.11 2kzaA9 ALA 104 HA 0.01 0.26 0.80 -0.75 4.34 4.66 2kzaA9 ALA 104 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2kzaA9 ALA 105 H 0.01 -0.03 -0.34 -0.55 8.40 7.49 2kzaA9 ALA 105 HA 0.01 0.02 0.16 -0.75 4.34 3.78 2kzaA9 ALA 105 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2kzaA9 ALA 106 H 0.02 0.05 -0.11 -0.55 8.40 7.81 2kzaA9 ALA 106 HA 0.02 0.01 0.91 -0.75 4.34 4.52 2kzaA9 ALA 106 HB3 0.02 0.06 -0.07 -0.04 1.41 1.38 2kzaA9 CYS 107 H 0.02 0.10 0.04 -0.55 8.50 8.11 2kzaA9 CYS 107 HA 0.03 0.10 0.29 -0.75 4.58 4.25 2kzaA9 CYS 107 HB2 0.03 -0.00 -0.55 -0.04 2.97 2.40 2kzaA9 CYS 107 HB3 0.02 -0.00 0.00 -0.04 2.97 2.95 2kzaA9 CYS 108 H 0.02 -0.07 0.14 -0.55 8.50 8.05 2kzaA9 CYS 108 HA 0.01 -0.05 0.38 -0.75 4.58 4.18 2kzaA9 CYS 108 HB2 0.01 0.15 0.12 -0.04 2.97 3.21 2kzaA9 CYS 108 HB3 0.01 0.01 0.05 -0.04 2.97 3.00 2kzaA9 ASP 109 H 0.01 0.12 0.19 -0.55 8.40 8.18 2kzaA9 ASP 109 HA 0.01 0.05 0.44 -0.75 4.63 4.38 2kzaA9 ASP 109 HB2 0.02 0.24 -0.54 -0.04 2.71 2.39 2kzaA9 ASP 109 HB3 0.03 -0.15 0.08 -0.04 2.70 2.62 2kzaA9 PRO 110 HA 0.01 0.14 0.47 -0.51 4.44 4.55 2kzaA9 PRO 110 HB2 0.01 0.06 0.07 -0.04 2.28 2.37 2kzaA9 PRO 110 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 2kzaA9 PRO 110 HG2 0.01 0.05 0.01 -0.04 2.03 2.05 2kzaA9 PRO 110 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 2kzaA9 PRO 110 HD2 0.01 0.14 0.15 -0.04 3.68 3.94 2kzaA9 PRO 110 HD3 0.01 0.08 0.14 -0.04 3.65 3.84 2kzaA9 CYS 111 H 0.01 0.01 -0.53 -0.55 8.50 7.44 2kzaA9 CYS 111 HA 0.01 0.24 0.85 -0.75 4.58 4.92 2kzaA9 CYS 111 HB2 0.00 -0.00 0.03 -0.04 2.97 2.96 2kzaA9 CYS 111 HB3 0.00 -0.05 0.10 -0.04 2.97 2.99 2kzaA9 ALA 112 H 0.01 0.33 -0.27 -0.55 8.40 7.93 2kzaA9 ALA 112 HA 0.01 0.02 0.88 -0.75 4.34 4.50 2kzaA9 ALA 112 HB3 0.03 -0.01 -0.29 -0.04 1.41 1.09 2kzaA9 SER 113 H 0.04 0.48 0.11 -0.55 8.46 8.55 2kzaA9 SER 113 HA 0.03 0.17 0.68 -0.75 4.49 4.61 2kzaA9 SER 113 HB2 0.02 0.11 -0.16 -0.04 3.95 3.88 2kzaA9 SER 113 HB3 0.04 -0.02 -0.02 -0.04 3.93 3.88 2kzaA9 CYS 114 H 0.03 0.17 0.12 -0.55 8.50 8.28 2kzaA9 CYS 114 HA 0.04 0.03 0.45 -0.75 4.58 4.35 2kzaA9 CYS 114 HB2 0.01 -0.00 0.12 -0.04 2.97 3.06 2kzaA9 CYS 114 HB3 -0.01 0.04 0.17 -0.04 2.97 3.14 2kzaA9 TYR 115 H 0.09 0.49 0.50 -0.55 8.29 8.82 2kzaA9 TYR 115 HA -0.07 0.19 0.95 -0.75 4.56 4.87 2kzaA9 TYR 115 HB2 -0.02 0.05 0.02 -0.04 3.06 3.08 2kzaA9 TYR 115 HB3 -0.01 -0.03 0.20 -0.04 2.98 3.09 2kzaA9 TYR 115 HD2 -0.06 -0.04 -0.10 -0.04 7.15 6.91 2kzaA9 TYR 115 HE2 0.03 -0.06 -0.08 -0.04 6.85 6.70 2kzaA9 CYS 116 H -0.88 0.25 0.20 -0.55 8.50 7.52 2kzaA9 CYS 116 HA -0.58 0.08 0.91 -0.75 4.58 4.24 2kzaA9 CYS 116 HB2 -0.33 0.08 0.02 -0.04 2.97 2.70 2kzaA9 CYS 116 HB3 -0.25 -0.05 0.08 -0.04 2.97 2.70 2kzaA9 ARG 117 H -0.25 -0.01 0.08 -0.55 8.46 7.72 2kzaA9 ARG 117 HA -0.26 0.31 0.86 -0.75 4.34 4.51 2kzaA9 ARG 117 HB2 0.13 -0.14 0.18 -0.04 1.90 2.02 2kzaA9 ARG 117 HB3 0.16 0.13 -0.04 -0.04 1.80 2.01 2kzaA9 ARG 117 HG2 0.30 0.14 -0.05 -0.04 1.67 2.02 2kzaA9 ARG 117 HG3 -0.05 -0.07 -0.03 -0.04 1.67 1.48 2kzaA9 ARG 117 HD2 0.19 -0.32 -0.13 -0.04 3.22 2.92 2kzaA9 ARG 117 HD3 0.24 -0.07 -0.07 -0.04 3.22 3.28 2kzaA9 PHE 118 H -0.02 0.17 0.11 -0.55 8.34 8.05 2kzaA9 PHE 118 HA 0.02 0.12 0.31 -0.75 4.62 4.32 2kzaA9 PHE 118 HB2 0.09 -0.09 0.16 -0.04 3.15 3.27 2kzaA9 PHE 118 HB3 0.08 0.08 -0.01 -0.04 3.06 3.17 2kzaA9 PHE 118 HD2 0.05 0.00 0.05 -0.04 7.28 7.34 2kzaA9 PHE 118 HE2 0.04 0.02 0.02 -0.04 7.38 7.41 2kzaA9 PHE 118 HZ 0.03 0.02 0.01 -0.04 7.32 7.34 2kzaA9 PHE 119 H 0.37 0.03 -0.17 -0.55 8.34 8.01 2kzaA9 PHE 119 HA 0.06 0.12 0.35 -0.75 4.62 4.39 2kzaA9 PHE 119 HB2 0.08 0.04 0.10 -0.04 3.15 3.32 2kzaA9 PHE 119 HB3 0.03 -0.28 0.04 -0.04 3.06 2.81 2kzaA9 PHE 119 HD2 0.03 -0.12 -0.01 -0.04 7.28 7.14 2kzaA9 PHE 119 HE2 0.02 0.04 -0.03 -0.04 7.38 7.36 2kzaA9 PHE 119 HZ 0.01 0.03 -0.01 -0.04 7.32 7.32 2kzaA9 ARG 120 H 0.09 -0.06 -0.27 -0.55 8.46 7.67 2kzaA9 ARG 120 HA -0.10 -0.14 0.28 -0.75 4.34 3.62 2kzaA9 ARG 120 HB2 -0.06 0.27 -0.46 -0.04 1.90 1.61 2kzaA9 ARG 120 HB3 -0.09 -0.03 0.21 -0.04 1.80 1.85 2kzaA9 ARG 120 HG2 -0.14 -0.03 -0.05 -0.04 1.67 1.42 2kzaA9 ARG 120 HG3 -0.08 0.03 -0.07 -0.04 1.67 1.50 2kzaA9 ARG 120 HD2 -0.09 0.01 0.06 -0.04 3.22 3.17 2kzaA9 ARG 120 HD3 -0.13 -0.10 0.01 -0.04 3.22 2.97 2kzaA9 SER 121 H 0.12 -0.17 -0.49 -0.55 8.46 7.38 2kzaA9 SER 121 HA -0.05 0.27 0.90 -0.75 4.49 4.86 2kzaA9 SER 121 HB2 -0.65 0.07 -0.11 -0.04 3.95 3.22 2kzaA9 SER 121 HB3 0.13 -0.00 -0.10 -0.04 3.93 3.91 2kzaA9 ALA 122 H 0.26 -0.15 -0.05 -0.55 8.40 7.92 2kzaA9 ALA 122 HA 0.11 0.29 0.90 -0.75 4.34 4.88 2kzaA9 ALA 122 HB3 0.16 0.02 0.10 -0.04 1.41 1.65 2kzaA9 CYS 123 H -0.02 0.17 -0.35 -0.55 8.50 7.75 2kzaA9 CYS 123 HA -0.44 0.03 0.43 -0.75 4.58 3.84 2kzaA9 CYS 123 HB2 -0.08 -0.07 -0.11 -0.04 2.97 2.67 2kzaA9 CYS 123 HB3 -0.20 0.20 -0.10 -0.04 2.97 2.84 2kzaA9 TYR 124 H -0.51 0.67 0.29 -0.55 8.29 8.19 2kzaA9 TYR 124 HA 0.04 0.01 0.22 -0.75 4.56 4.08 2kzaA9 TYR 124 HB2 0.05 -0.25 -0.37 -0.04 3.06 2.45 2kzaA9 TYR 124 HB3 0.05 0.25 -0.75 -0.04 2.98 2.48 2kzaA9 TYR 124 HD2 0.09 0.09 -0.31 -0.04 7.15 6.98 2kzaA9 TYR 124 HE2 0.17 -0.02 -0.10 -0.04 6.85 6.86 2kzaA9 CYS 125 H 0.17 0.16 -0.14 -0.55 8.50 8.15 2kzaA9 CYS 125 HA 0.10 0.15 0.40 -0.75 4.58 4.48 2kzaA9 CYS 125 HB2 0.08 -0.05 0.04 -0.04 2.97 3.00 2kzaA9 CYS 125 HB3 0.06 0.07 -0.05 -0.04 2.97 3.01 2kzaA9 ARG 126 H 0.16 0.55 0.52 -0.55 8.46 9.14 2kzaA9 ARG 126 HA 0.09 0.08 0.98 -0.75 4.34 4.73 2kzaA9 ARG 126 HB2 0.37 0.00 -0.04 -0.04 1.90 2.19 2kzaA9 ARG 126 HB3 0.07 0.02 0.07 -0.04 1.80 1.92 2kzaA9 ARG 126 HG2 -0.13 0.07 -0.19 -0.04 1.67 1.38 2kzaA9 ARG 126 HG3 0.01 -0.02 0.04 -0.04 1.67 1.65 2kzaA9 ARG 126 HD2 -0.01 0.02 -0.05 -0.04 3.22 3.14 2kzaA9 ARG 126 HD3 0.11 -0.02 -0.08 -0.04 3.22 3.18 2kzaA9 VAL 127 H 0.01 0.19 0.15 -0.55 8.24 8.04 2kzaA9 VAL 127 HA 0.01 0.01 0.68 -0.75 4.13 4.07 2kzaA9 VAL 127 HB -0.01 -0.10 0.13 -0.04 2.12 2.10 2kzaA9 VAL 127 HG13 0.01 0.05 -0.09 -0.04 0.97 0.90 2kzaA9 VAL 127 HG23 -0.02 0.02 0.16 -0.04 0.95 1.08 2kzaA9 LEU 128 H 0.00 0.25 0.27 -0.55 8.37 8.35 2kzaA9 LEU 128 HA -0.05 0.18 0.64 -0.75 4.35 4.37 2kzaA9 LEU 128 HB2 0.01 0.01 0.07 -0.04 1.64 1.70 2kzaA9 LEU 128 HB3 -0.00 0.03 0.16 -0.04 1.64 1.78 2kzaA9 LEU 128 HG -0.01 0.05 -0.18 -0.04 1.64 1.46 2kzaA9 LEU 128 HD13 0.10 0.01 -0.11 -0.04 0.93 0.89 2kzaA9 LEU 128 HD23 -0.07 -0.00 -0.04 -0.04 0.89 0.74 2kzaA9 SER 129 H -0.01 -0.03 -0.51 -0.55 8.46 7.36 2kzaA9 SER 129 HA -0.00 0.27 0.85 -0.75 4.49 4.85 2kzaA9 SER 129 HB2 -0.00 0.02 0.16 -0.04 3.95 4.09 2kzaA9 SER 129 HB3 -0.00 -0.08 0.03 -0.04 3.93 3.84 2kzaA9 LEU 130 H -0.01 0.05 0.03 -0.55 8.37 7.89 2kzaA9 LEU 130 HA -0.01 0.05 0.28 -0.75 4.35 3.91 2kzaA9 LEU 130 HB2 -0.01 0.25 0.05 -0.04 1.64 1.88 2kzaA9 LEU 130 HB3 -0.01 -0.01 0.16 -0.04 1.64 1.73 2kzaA9 LEU 130 HG -0.03 -0.11 -0.47 -0.04 1.64 0.99 2kzaA9 LEU 130 HD13 -0.02 0.01 -0.12 -0.04 0.93 0.76 2kzaA9 LEU 130 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.82 2kzaA9 ASN 131 H -0.01 -0.18 -0.41 -0.55 8.53 7.39 2kzaA9 ASN 131 HA -0.00 0.25 0.89 -0.75 4.76 5.14 2kzaA9 ASN 131 HB2 -0.00 -0.06 -0.06 -0.04 2.88 2.72 2kzaA9 ASN 131 HB3 -0.00 -0.01 -0.06 -0.04 2.79 2.68 2kzaA9 ASN 131 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 2kzaA9 ASN 131 HD22 -0.00 -0.01 -0.03 -0.04 7.74 7.65 2kzaA9 CYS 132 H -0.00 -0.11 -0.00 -0.55 8.50 7.84 2kzaA9 CYS 132 HA -0.00 0.25 0.51 -0.75 4.58 4.58 2kzaA9 CYS 132 HB2 0.00 0.04 0.04 -0.04 2.97 3.01 2kzaA9 CYS 132 HB3 -0.00 -0.00 0.11 -0.04 2.97 3.04