============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 9 0.840 -5.090 -4.123 3.103 -99.200 -91.000 TYR 26 0.840 14.010 5.756 8.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6tA12 ALA 106 HA -0.01 -0.09 0.23 -0.75 4.34 3.71 2k6tA12 ALA 106 HB3 -0.01 -0.01 0.01 -0.04 1.41 1.36 2k6tA12 ALA 107 H -0.01 0.13 0.15 -0.55 8.40 8.12 2k6tA12 ALA 107 HA -0.00 0.19 0.86 -0.75 4.34 4.63 2k6tA12 ALA 107 HB3 -0.00 0.01 0.02 -0.04 1.41 1.41 2k6tA12 ALA 108 H -0.01 0.17 0.09 -0.55 8.40 8.10 2k6tA12 ALA 108 HA -0.05 0.20 0.82 -0.75 4.34 4.55 2k6tA12 ALA 108 HB3 -0.15 0.01 -0.00 -0.04 1.41 1.23 2k6tA12 THR 109 H -0.09 0.07 0.04 -0.55 8.28 7.76 2k6tA12 THR 109 HA 0.00 0.17 0.48 -0.75 4.39 4.29 2k6tA12 THR 109 HB -0.02 0.07 0.12 -0.04 4.32 4.45 2k6tA12 THR 109 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 2k6tA12 ASN 110 H 0.07 0.11 0.13 -0.55 8.53 8.29 2k6tA12 ASN 110 HA 0.06 0.30 0.67 -0.75 4.76 5.04 2k6tA12 ASN 110 HB2 0.07 -0.06 0.26 -0.04 2.88 3.11 2k6tA12 ASN 110 HB3 0.05 -0.12 0.15 -0.04 2.79 2.82 2k6tA12 ASN 110 HD21 0.02 -0.06 0.06 -0.04 7.03 7.02 2k6tA12 ASN 110 HD22 0.02 0.08 0.03 -0.04 7.74 7.83 2k6tA12 PRO 111 HA 0.43 0.06 0.27 -0.51 4.44 4.69 2k6tA12 PRO 111 HB2 0.06 0.05 0.00 -0.04 2.28 2.35 2k6tA12 PRO 111 HB3 0.16 0.08 0.07 -0.04 2.02 2.28 2k6tA12 PRO 111 HG2 0.04 -0.00 0.04 -0.04 2.03 2.06 2k6tA12 PRO 111 HG3 0.05 0.15 0.08 -0.04 2.03 2.28 2k6tA12 PRO 111 HD2 0.06 0.02 0.29 -0.04 3.68 4.01 2k6tA12 PRO 111 HD3 0.08 0.45 0.28 -0.04 3.65 4.41 2k6tA12 ALA 112 H 0.03 -0.02 -0.56 -0.55 8.40 7.31 2k6tA12 ALA 112 HA -0.08 0.24 0.72 -0.75 4.34 4.47 2k6tA12 ALA 112 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 2k6tA12 ARG 113 H 0.01 0.02 -0.01 -0.55 8.46 7.94 2k6tA12 ARG 113 HA -0.01 0.18 0.54 -0.75 4.34 4.29 2k6tA12 ARG 113 HB2 0.03 -0.06 0.17 -0.04 1.90 2.01 2k6tA12 ARG 113 HB3 0.04 0.05 -0.01 -0.04 1.80 1.84 2k6tA12 ARG 113 HG2 0.01 0.01 0.01 -0.04 1.67 1.66 2k6tA12 ARG 113 HG3 0.01 0.03 0.03 -0.04 1.67 1.71 2k6tA12 ARG 113 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 2k6tA12 ARG 113 HD3 0.00 -0.01 0.10 -0.04 3.22 3.27 2k6tA12 TYR 114 H 0.12 0.55 0.04 -0.55 8.29 8.44 2k6tA12 TYR 114 HA 0.00 0.08 0.38 -0.75 4.56 4.27 2k6tA12 TYR 114 HB2 0.00 -0.00 0.05 -0.04 3.06 3.06 2k6tA12 TYR 114 HB3 0.00 0.18 0.08 -0.04 2.98 3.19 2k6tA12 TYR 114 HD2 0.00 -0.01 -0.33 -0.04 7.15 6.78 2k6tA12 TYR 114 HE2 0.00 0.08 -0.08 -0.04 6.85 6.81 2k6tA12 CYS 115 H -0.48 0.18 -0.65 -0.55 8.50 7.01 2k6tA12 CYS 115 HA -0.36 -0.33 0.55 -0.75 4.58 3.68 2k6tA12 CYS 115 HB2 -0.31 0.19 -0.02 -0.04 2.97 2.80 2k6tA12 CYS 115 HB3 -0.25 -0.12 0.07 -0.04 2.97 2.63 2k6tA12 CYS 116 H -0.11 0.17 -0.51 -0.55 8.50 7.51 2k6tA12 CYS 116 HA -0.05 0.07 0.42 -0.75 4.58 4.27 2k6tA12 CYS 116 HB2 -0.04 0.03 0.15 -0.04 2.97 3.08 2k6tA12 CYS 116 HB3 -0.02 0.14 0.18 -0.04 2.97 3.23 2k6tA12 LEU 117 H -0.00 0.28 -0.20 -0.55 8.37 7.90 2k6tA12 LEU 117 HA 0.01 0.11 0.58 -0.75 4.35 4.29 2k6tA12 LEU 117 HB2 0.05 0.02 0.09 -0.04 1.64 1.75 2k6tA12 LEU 117 HB3 0.03 -0.01 0.03 -0.04 1.64 1.65 2k6tA12 LEU 117 HG 0.01 -0.02 -0.04 -0.04 1.64 1.55 2k6tA12 LEU 117 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.89 2k6tA12 LEU 117 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 2k6tA12 SER 118 H 0.00 0.03 -0.46 -0.55 8.46 7.48 2k6tA12 SER 118 HA 0.04 0.16 0.90 -0.75 4.49 4.83 2k6tA12 SER 118 HB2 0.12 -0.05 -0.05 -0.04 3.95 3.92 2k6tA12 SER 118 HB3 0.21 -0.04 0.17 -0.04 3.93 4.22 2k6tA12 GLY 119 H -0.06 0.02 0.20 -0.55 8.43 8.04 2k6tA12 GLY 119 HA2 -0.12 0.06 0.44 -0.51 4.01 3.88 2k6tA12 GLY 119 HA3 -0.03 0.22 0.87 -0.51 4.01 4.56 2k6tA12 CYS 120 H -0.09 0.20 0.17 -0.55 8.50 8.24 2k6tA12 CYS 120 HA 0.05 0.18 1.01 -0.75 4.58 5.08 2k6tA12 CYS 120 HB2 -0.02 0.01 -0.09 -0.04 2.97 2.83 2k6tA12 CYS 120 HB3 0.03 -0.01 0.08 -0.04 2.97 3.03 2k6tA12 THR 121 H 0.06 0.13 0.21 -0.55 8.28 8.12 2k6tA12 THR 121 HA 0.01 0.25 0.74 -0.75 4.39 4.64 2k6tA12 THR 121 HB 0.02 -0.02 0.13 -0.04 4.32 4.41 2k6tA12 THR 121 HG23 0.03 0.07 0.01 -0.04 1.22 1.29 2k6tA12 GLN 122 H 0.01 0.26 0.18 -0.55 8.47 8.37 2k6tA12 GLN 122 HA 0.01 0.11 0.34 -0.75 4.36 4.06 2k6tA12 GLN 122 HB2 0.01 -0.02 0.13 -0.04 2.15 2.23 2k6tA12 GLN 122 HB3 0.01 0.07 0.04 -0.04 2.02 2.10 2k6tA12 GLN 122 HG2 0.00 0.05 0.05 -0.04 2.40 2.46 2k6tA12 GLN 122 HG3 0.00 -0.00 0.08 -0.04 2.39 2.43 2k6tA12 GLN 122 HE21 0.00 0.02 0.02 -0.04 6.97 6.96 2k6tA12 GLN 122 HE22 0.00 0.01 0.01 -0.04 7.69 7.68 2k6tA12 GLN 123 H 0.02 -0.07 -0.69 -0.55 8.47 7.17 2k6tA12 GLN 123 HA 0.02 0.18 0.50 -0.75 4.36 4.31 2k6tA12 GLN 123 HB2 0.02 -0.07 0.07 -0.04 2.15 2.12 2k6tA12 GLN 123 HB3 0.02 0.06 -0.04 -0.04 2.02 2.02 2k6tA12 GLN 123 HG2 0.01 0.03 0.01 -0.04 2.40 2.41 2k6tA12 GLN 123 HG3 0.01 0.01 -0.00 -0.04 2.39 2.37 2k6tA12 GLN 123 HE21 0.01 0.04 -0.03 -0.04 6.97 6.95 2k6tA12 GLN 123 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2k6tA12 ASP 124 H 0.04 -0.01 -0.00 -0.55 8.40 7.88 2k6tA12 ASP 124 HA 0.04 0.14 0.40 -0.75 4.63 4.45 2k6tA12 ASP 124 HB2 0.08 -0.10 0.21 -0.04 2.71 2.86 2k6tA12 ASP 124 HB3 0.07 -0.00 0.14 -0.04 2.70 2.86 2k6tA12 LEU 125 H 0.03 0.57 -0.14 -0.55 8.37 8.28 2k6tA12 LEU 125 HA 0.02 0.05 0.35 -0.75 4.35 4.02 2k6tA12 LEU 125 HB2 0.01 0.01 -0.02 -0.04 1.64 1.60 2k6tA12 LEU 125 HB3 0.01 0.02 -0.00 -0.04 1.64 1.62 2k6tA12 LEU 125 HG -0.00 -0.08 -0.08 -0.04 1.64 1.44 2k6tA12 LEU 125 HD13 -0.00 -0.03 -0.51 -0.04 0.93 0.35 2k6tA12 LEU 125 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 2k6tA12 LEU 126 H 0.02 0.18 -0.70 -0.55 8.37 7.33 2k6tA12 LEU 126 HA 0.02 -0.01 0.45 -0.75 4.35 4.06 2k6tA12 LEU 126 HB2 0.02 0.07 0.38 -0.04 1.64 2.06 2k6tA12 LEU 126 HB3 0.02 -0.04 0.03 -0.04 1.64 1.61 2k6tA12 LEU 126 HG 0.01 0.12 0.11 -0.04 1.64 1.85 2k6tA12 LEU 126 HD13 0.01 -0.06 -0.03 -0.04 0.93 0.81 2k6tA12 LEU 126 HD23 0.01 -0.02 0.06 -0.04 0.89 0.91 2k6tA12 THR 127 H 0.03 0.36 -0.37 -0.55 8.28 7.75 2k6tA12 THR 127 HA 0.02 0.16 0.77 -0.75 4.39 4.58 2k6tA12 THR 127 HB 0.02 -0.04 0.13 -0.04 4.32 4.38 2k6tA12 THR 127 HG23 0.02 -0.06 0.05 -0.04 1.22 1.19 2k6tA12 LEU 128 H 0.03 0.18 -0.31 -0.55 8.37 7.72 2k6tA12 LEU 128 HA 0.03 0.10 0.71 -0.75 4.35 4.44 2k6tA12 LEU 128 HB2 0.02 0.02 0.13 -0.04 1.64 1.78 2k6tA12 LEU 128 HB3 0.02 -0.09 0.06 -0.04 1.64 1.59 2k6tA12 LEU 128 HG 0.05 0.30 -0.16 -0.04 1.64 1.79 2k6tA12 LEU 128 HD13 0.04 -0.07 -0.25 -0.04 0.93 0.60 2k6tA12 LEU 128 HD23 0.06 -0.02 -0.02 -0.04 0.89 0.87 2k6tA12 CYS 129 H 0.03 0.21 -0.15 -0.55 8.50 8.04 2k6tA12 CYS 129 HA 0.04 0.01 0.57 -0.75 4.58 4.44 2k6tA12 CYS 129 HB2 0.06 -0.09 0.13 -0.04 2.97 3.02 2k6tA12 CYS 129 HB3 0.03 -0.03 0.12 -0.04 2.97 3.05 2k6tA12 PRO 130 HA -0.02 0.13 0.44 -0.51 4.44 4.48 2k6tA12 PRO 130 HB2 -0.15 -0.01 0.05 -0.04 2.28 2.13 2k6tA12 PRO 130 HB3 -0.12 0.01 0.12 -0.04 2.02 1.98 2k6tA12 PRO 130 HG2 0.12 -0.00 0.05 -0.04 2.03 2.16 2k6tA12 PRO 130 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2k6tA12 PRO 130 HD2 0.16 0.10 0.11 -0.04 3.68 4.00 2k6tA12 PRO 130 HD3 0.06 0.09 0.23 -0.04 3.65 4.00 2k6tA12 TYR 131 H -0.28 0.06 0.05 -0.55 8.29 7.57 2k6tA12 TYR 131 HA 0.00 0.01 0.20 -0.75 4.56 4.01 2k6tA12 TYR 131 HB2 0.00 0.22 -0.13 -0.04 3.06 3.11 2k6tA12 TYR 131 HB3 0.00 -0.01 0.06 -0.04 2.98 2.98 2k6tA12 TYR 131 HD2 0.00 0.03 -0.16 -0.04 7.15 6.98 2k6tA12 TYR 131 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79