============================================================================= 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 -5.271 -3.400 3.653 -99.200 -91.000 TYR 26 0.840 14.017 4.050 7.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6tA2 ALA 106 HA 0.01 -0.11 0.24 -0.75 4.34 3.72 2k6tA2 ALA 106 HB3 0.00 -0.01 0.06 -0.04 1.41 1.43 2k6tA2 ALA 107 H 0.00 -0.17 0.19 -0.55 8.40 7.89 2k6tA2 ALA 107 HA -0.01 0.13 0.62 -0.75 4.34 4.33 2k6tA2 ALA 107 HB3 -0.00 0.02 -0.04 -0.04 1.41 1.34 2k6tA2 ALA 108 H 0.00 -0.15 0.20 -0.55 8.40 7.90 2k6tA2 ALA 108 HA -0.04 0.21 0.86 -0.75 4.34 4.62 2k6tA2 ALA 108 HB3 -0.04 0.01 0.10 -0.04 1.41 1.45 2k6tA2 THR 109 H -0.08 0.05 0.08 -0.55 8.28 7.78 2k6tA2 THR 109 HA -0.01 0.18 0.49 -0.75 4.39 4.29 2k6tA2 THR 109 HB -0.07 0.06 0.10 -0.04 4.32 4.37 2k6tA2 THR 109 HG23 -0.09 0.01 -0.13 -0.04 1.22 0.97 2k6tA2 ASN 110 H 0.03 0.13 0.11 -0.55 8.53 8.25 2k6tA2 ASN 110 HA 0.05 0.30 0.69 -0.75 4.76 5.05 2k6tA2 ASN 110 HB2 0.05 -0.06 0.26 -0.04 2.88 3.09 2k6tA2 ASN 110 HB3 0.04 -0.06 0.14 -0.04 2.79 2.87 2k6tA2 ASN 110 HD21 0.02 -0.05 0.05 -0.04 7.03 7.01 2k6tA2 ASN 110 HD22 0.01 0.07 0.02 -0.04 7.74 7.81 2k6tA2 PRO 111 HA 0.34 0.02 0.26 -0.51 4.44 4.55 2k6tA2 PRO 111 HB2 0.03 0.04 0.02 -0.04 2.28 2.32 2k6tA2 PRO 111 HB3 0.15 0.06 0.07 -0.04 2.02 2.25 2k6tA2 PRO 111 HG2 0.04 0.02 0.02 -0.04 2.03 2.07 2k6tA2 PRO 111 HG3 0.06 0.16 0.07 -0.04 2.03 2.28 2k6tA2 PRO 111 HD2 0.05 0.07 0.30 -0.04 3.68 4.06 2k6tA2 PRO 111 HD3 0.08 0.41 0.23 -0.04 3.65 4.33 2k6tA2 ALA 112 H 0.06 0.01 -0.86 -0.55 8.40 7.06 2k6tA2 ALA 112 HA -0.01 0.20 0.68 -0.75 4.34 4.46 2k6tA2 ALA 112 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 2k6tA2 ARG 113 H 0.05 0.12 0.07 -0.55 8.46 8.14 2k6tA2 ARG 113 HA 0.03 0.15 0.52 -0.75 4.34 4.29 2k6tA2 ARG 113 HB2 0.04 -0.04 0.17 -0.04 1.90 2.03 2k6tA2 ARG 113 HB3 0.05 0.04 -0.01 -0.04 1.80 1.84 2k6tA2 ARG 113 HG2 0.02 0.03 0.03 -0.04 1.67 1.71 2k6tA2 ARG 113 HG3 0.02 0.05 0.05 -0.04 1.67 1.75 2k6tA2 ARG 113 HD2 0.02 -0.05 -0.12 -0.04 3.22 3.03 2k6tA2 ARG 113 HD3 0.02 -0.02 0.02 -0.04 3.22 3.20 2k6tA2 TYR 114 H 0.15 0.43 -0.17 -0.55 8.29 8.15 2k6tA2 TYR 114 HA 0.00 0.08 0.38 -0.75 4.56 4.27 2k6tA2 TYR 114 HB2 0.00 -0.03 -0.12 -0.04 3.06 2.87 2k6tA2 TYR 114 HB3 0.00 -0.08 0.02 -0.04 2.98 2.88 2k6tA2 TYR 114 HD2 0.00 -0.03 -0.15 -0.04 7.15 6.92 2k6tA2 TYR 114 HE2 0.00 0.04 -0.06 -0.04 6.85 6.79 2k6tA2 CYS 115 H -0.16 0.32 -0.30 -0.55 8.50 7.82 2k6tA2 CYS 115 HA -0.27 -0.05 0.37 -0.75 4.58 3.88 2k6tA2 CYS 115 HB2 -0.14 0.14 -0.00 -0.04 2.97 2.93 2k6tA2 CYS 115 HB3 -0.20 -0.19 0.06 -0.04 2.97 2.59 2k6tA2 CYS 116 H -0.02 0.23 -0.50 -0.55 8.50 7.66 2k6tA2 CYS 116 HA -0.02 0.03 0.30 -0.75 4.58 4.14 2k6tA2 CYS 116 HB2 -0.00 0.09 0.13 -0.04 2.97 3.15 2k6tA2 CYS 116 HB3 0.02 -0.01 0.13 -0.04 2.97 3.06 2k6tA2 LEU 117 H 0.04 0.24 -0.54 -0.55 8.37 7.56 2k6tA2 LEU 117 HA 0.02 0.07 0.54 -0.75 4.35 4.23 2k6tA2 LEU 117 HB2 0.08 0.11 0.22 -0.04 1.64 2.00 2k6tA2 LEU 117 HB3 0.05 -0.04 0.00 -0.04 1.64 1.61 2k6tA2 LEU 117 HG 0.04 0.04 0.03 -0.04 1.64 1.70 2k6tA2 LEU 117 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 2k6tA2 LEU 117 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 2k6tA2 SER 118 H 0.07 0.27 0.10 -0.55 8.46 8.35 2k6tA2 SER 118 HA 0.03 0.17 0.88 -0.75 4.49 4.81 2k6tA2 SER 118 HB2 0.13 0.01 0.14 -0.04 3.95 4.19 2k6tA2 SER 118 HB3 0.06 -0.02 0.03 -0.04 3.93 3.96 2k6tA2 GLY 119 H -0.04 -0.06 0.21 -0.55 8.43 7.99 2k6tA2 GLY 119 HA2 -0.09 0.08 0.44 -0.51 4.01 3.92 2k6tA2 GLY 119 HA3 -0.04 0.21 0.90 -0.51 4.01 4.57 2k6tA2 CYS 120 H -0.12 0.23 0.18 -0.55 8.50 8.25 2k6tA2 CYS 120 HA -0.13 0.20 1.01 -0.75 4.58 4.91 2k6tA2 CYS 120 HB2 -0.18 0.04 0.06 -0.04 2.97 2.85 2k6tA2 CYS 120 HB3 -0.16 -0.09 0.09 -0.04 2.97 2.77 2k6tA2 THR 121 H -0.03 0.11 0.21 -0.55 8.28 8.03 2k6tA2 THR 121 HA -0.02 0.27 0.65 -0.75 4.39 4.54 2k6tA2 THR 121 HB -0.00 0.06 0.17 -0.04 4.32 4.51 2k6tA2 THR 121 HG23 0.01 0.07 0.04 -0.04 1.22 1.30 2k6tA2 GLN 122 H -0.01 0.26 0.17 -0.55 8.47 8.35 2k6tA2 GLN 122 HA -0.01 0.12 0.37 -0.75 4.36 4.08 2k6tA2 GLN 122 HB2 -0.00 -0.00 0.12 -0.04 2.15 2.23 2k6tA2 GLN 122 HB3 -0.00 0.07 0.11 -0.04 2.02 2.15 2k6tA2 GLN 122 HG2 -0.01 0.04 0.05 -0.04 2.40 2.45 2k6tA2 GLN 122 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 2k6tA2 GLN 122 HE21 -0.00 0.02 0.02 -0.04 6.97 6.96 2k6tA2 GLN 122 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 2k6tA2 GLN 123 H 0.00 -0.14 -0.92 -0.55 8.47 6.86 2k6tA2 GLN 123 HA 0.01 0.27 0.83 -0.75 4.36 4.72 2k6tA2 GLN 123 HB2 0.01 -0.11 0.08 -0.04 2.15 2.10 2k6tA2 GLN 123 HB3 0.02 0.10 -0.03 -0.04 2.02 2.07 2k6tA2 GLN 123 HG2 0.01 0.09 -0.02 -0.04 2.40 2.44 2k6tA2 GLN 123 HG3 0.01 -0.08 -0.10 -0.04 2.39 2.18 2k6tA2 GLN 123 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2k6tA2 GLN 123 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 2k6tA2 ASP 124 H 0.01 -0.02 0.03 -0.55 8.40 7.87 2k6tA2 ASP 124 HA 0.04 0.13 0.37 -0.75 4.63 4.42 2k6tA2 ASP 124 HB2 0.00 -0.18 0.26 -0.04 2.71 2.75 2k6tA2 ASP 124 HB3 -0.02 0.07 0.01 -0.04 2.70 2.72 2k6tA2 LEU 125 H -0.02 0.56 -0.06 -0.55 8.37 8.31 2k6tA2 LEU 125 HA -0.01 0.06 0.32 -0.75 4.35 3.96 2k6tA2 LEU 125 HB2 -0.01 -0.01 -0.04 -0.04 1.64 1.53 2k6tA2 LEU 125 HB3 -0.01 0.03 -0.03 -0.04 1.64 1.58 2k6tA2 LEU 125 HG -0.06 -0.09 -0.05 -0.04 1.64 1.40 2k6tA2 LEU 125 HD13 -0.04 -0.06 -0.40 -0.04 0.93 0.39 2k6tA2 LEU 125 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 2k6tA2 LEU 126 H 0.01 0.05 -0.91 -0.55 8.37 6.96 2k6tA2 LEU 126 HA 0.01 -0.01 0.40 -0.75 4.35 4.01 2k6tA2 LEU 126 HB2 0.01 0.05 0.22 -0.04 1.64 1.88 2k6tA2 LEU 126 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 2k6tA2 LEU 126 HG 0.01 0.08 0.16 -0.04 1.64 1.85 2k6tA2 LEU 126 HD13 0.01 -0.04 0.07 -0.04 0.93 0.92 2k6tA2 LEU 126 HD23 0.01 -0.03 0.07 -0.04 0.89 0.91 2k6tA2 THR 127 H 0.02 0.40 -0.39 -0.55 8.28 7.76 2k6tA2 THR 127 HA 0.02 0.17 0.76 -0.75 4.39 4.59 2k6tA2 THR 127 HB 0.02 -0.03 0.12 -0.04 4.32 4.38 2k6tA2 THR 127 HG23 0.02 -0.03 0.00 -0.04 1.22 1.17 2k6tA2 LEU 128 H 0.02 0.19 -0.30 -0.55 8.37 7.74 2k6tA2 LEU 128 HA 0.03 0.15 0.75 -0.75 4.35 4.52 2k6tA2 LEU 128 HB2 0.01 0.00 0.09 -0.04 1.64 1.70 2k6tA2 LEU 128 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 2k6tA2 LEU 128 HG 0.03 0.35 -0.18 -0.04 1.64 1.80 2k6tA2 LEU 128 HD13 -0.02 -0.06 -0.15 -0.04 0.93 0.65 2k6tA2 LEU 128 HD23 0.07 -0.01 -0.05 -0.04 0.89 0.87 2k6tA2 CYS 129 H 0.03 0.19 -0.17 -0.55 8.50 8.00 2k6tA2 CYS 129 HA 0.04 0.06 0.48 -0.75 4.58 4.41 2k6tA2 CYS 129 HB2 0.08 -0.11 0.10 -0.04 2.97 2.99 2k6tA2 CYS 129 HB3 0.04 0.03 0.11 -0.04 2.97 3.10 2k6tA2 PRO 130 HA -0.03 0.20 0.48 -0.51 4.44 4.58 2k6tA2 PRO 130 HB2 0.01 -0.00 0.02 -0.04 2.28 2.26 2k6tA2 PRO 130 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 2k6tA2 PRO 130 HG2 0.18 -0.00 0.04 -0.04 2.03 2.22 2k6tA2 PRO 130 HG3 0.07 0.07 0.07 -0.04 2.03 2.20 2k6tA2 PRO 130 HD2 0.20 0.03 0.14 -0.04 3.68 4.02 2k6tA2 PRO 130 HD3 0.08 0.12 0.25 -0.04 3.65 4.05 2k6tA2 TYR 131 H 0.17 0.00 -0.44 -0.55 8.29 7.46 2k6tA2 TYR 131 HA 0.00 0.25 0.66 -0.75 4.56 4.72 2k6tA2 TYR 131 HB2 0.00 -0.03 -0.01 -0.04 3.06 2.98 2k6tA2 TYR 131 HB3 0.00 0.01 0.03 -0.04 2.98 2.98 2k6tA2 TYR 131 HD2 0.00 -0.05 -0.14 -0.04 7.15 6.92 2k6tA2 TYR 131 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75