============================================================================= 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 -5.137 -3.343 3.784 -99.200 -91.000 TYR 26 0.840 13.157 4.469 7.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6tA17 ALA 106 HA -0.01 -0.15 0.23 -0.75 4.34 3.65 2k6tA17 ALA 106 HB3 -0.01 0.01 0.03 -0.04 1.41 1.40 2k6tA17 ALA 107 H -0.03 -0.18 0.16 -0.55 8.40 7.81 2k6tA17 ALA 107 HA -0.03 0.19 0.74 -0.75 4.34 4.49 2k6tA17 ALA 107 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.32 2k6tA17 ALA 108 H -0.05 -0.18 0.14 -0.55 8.40 7.76 2k6tA17 ALA 108 HA -0.13 0.25 0.83 -0.75 4.34 4.53 2k6tA17 ALA 108 HB3 -0.20 -0.02 0.04 -0.04 1.41 1.19 2k6tA17 THR 109 H -0.29 0.05 0.07 -0.55 8.28 7.56 2k6tA17 THR 109 HA -0.07 0.20 0.53 -0.75 4.39 4.30 2k6tA17 THR 109 HB -0.08 0.09 0.08 -0.04 4.32 4.36 2k6tA17 THR 109 HG23 -0.27 0.00 0.11 -0.04 1.22 1.02 2k6tA17 ASN 110 H -0.00 0.03 -0.00 -0.55 8.53 8.00 2k6tA17 ASN 110 HA 0.03 0.29 0.53 -0.75 4.76 4.86 2k6tA17 ASN 110 HB2 0.04 -0.05 -0.07 -0.04 2.88 2.75 2k6tA17 ASN 110 HB3 0.04 -0.13 0.02 -0.04 2.79 2.69 2k6tA17 ASN 110 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.92 2k6tA17 ASN 110 HD22 0.01 0.05 0.01 -0.04 7.74 7.76 2k6tA17 PRO 111 HA 0.28 -0.07 0.36 -0.51 4.44 4.49 2k6tA17 PRO 111 HB2 0.07 0.10 0.14 -0.04 2.28 2.55 2k6tA17 PRO 111 HB3 0.15 0.03 0.08 -0.04 2.02 2.24 2k6tA17 PRO 111 HG2 0.05 0.08 0.11 -0.04 2.03 2.22 2k6tA17 PRO 111 HG3 0.05 0.13 0.06 -0.04 2.03 2.23 2k6tA17 PRO 111 HD2 0.04 0.21 0.08 -0.04 3.68 3.97 2k6tA17 PRO 111 HD3 0.06 0.07 -0.03 -0.04 3.65 3.71 2k6tA17 ALA 112 H 0.10 -0.08 0.37 -0.55 8.40 8.24 2k6tA17 ALA 112 HA 0.00 0.08 0.39 -0.75 4.34 4.06 2k6tA17 ALA 112 HB3 0.02 0.09 0.13 -0.04 1.41 1.60 2k6tA17 ARG 113 H 0.05 0.37 0.12 -0.55 8.46 8.45 2k6tA17 ARG 113 HA 0.03 0.16 0.65 -0.75 4.34 4.42 2k6tA17 ARG 113 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 2k6tA17 ARG 113 HB3 0.04 0.03 0.01 -0.04 1.80 1.85 2k6tA17 ARG 113 HG2 0.02 0.05 0.02 -0.04 1.67 1.72 2k6tA17 ARG 113 HG3 0.02 0.02 0.06 -0.04 1.67 1.74 2k6tA17 ARG 113 HD2 0.01 0.05 -0.02 -0.04 3.22 3.23 2k6tA17 ARG 113 HD3 0.02 -0.07 -0.12 -0.04 3.22 3.01 2k6tA17 TYR 114 H 0.15 0.39 0.10 -0.55 8.29 8.39 2k6tA17 TYR 114 HA -0.00 0.15 0.46 -0.75 4.56 4.41 2k6tA17 TYR 114 HB2 -0.00 -0.21 -0.01 -0.04 3.06 2.79 2k6tA17 TYR 114 HB3 -0.00 -0.13 -0.05 -0.04 2.98 2.76 2k6tA17 TYR 114 HD2 -0.00 -0.01 -0.03 -0.04 7.15 7.07 2k6tA17 TYR 114 HE2 0.00 0.06 -0.02 -0.04 6.85 6.85 2k6tA17 CYS 115 H -0.08 0.03 -0.27 -0.55 8.50 7.63 2k6tA17 CYS 115 HA -0.25 0.06 0.62 -0.75 4.58 4.25 2k6tA17 CYS 115 HB2 -0.13 0.17 -0.06 -0.04 2.97 2.91 2k6tA17 CYS 115 HB3 -0.21 -0.13 -0.01 -0.04 2.97 2.59 2k6tA17 CYS 116 H -0.02 0.15 -0.26 -0.55 8.50 7.81 2k6tA17 CYS 116 HA -0.02 0.08 0.40 -0.75 4.58 4.28 2k6tA17 CYS 116 HB2 -0.00 0.09 0.16 -0.04 2.97 3.18 2k6tA17 CYS 116 HB3 0.01 -0.04 0.19 -0.04 2.97 3.08 2k6tA17 LEU 117 H 0.02 0.21 -0.35 -0.55 8.37 7.70 2k6tA17 LEU 117 HA 0.01 0.11 0.54 -0.75 4.35 4.25 2k6tA17 LEU 117 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 2k6tA17 LEU 117 HB3 0.03 -0.01 -0.02 -0.04 1.64 1.61 2k6tA17 LEU 117 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 2k6tA17 LEU 117 HD13 0.03 -0.01 0.01 -0.04 0.93 0.91 2k6tA17 LEU 117 HD23 0.01 0.00 0.01 -0.04 0.89 0.88 2k6tA17 SER 118 H 0.02 0.04 -0.12 -0.55 8.46 7.85 2k6tA17 SER 118 HA 0.01 0.21 0.94 -0.75 4.49 4.89 2k6tA17 SER 118 HB2 0.07 0.06 0.18 -0.04 3.95 4.22 2k6tA17 SER 118 HB3 0.03 -0.02 0.02 -0.04 3.93 3.93 2k6tA17 GLY 119 H -0.08 -0.06 0.26 -0.55 8.43 8.01 2k6tA17 GLY 119 HA2 -0.11 0.11 0.46 -0.51 4.01 3.97 2k6tA17 GLY 119 HA3 -0.06 0.23 0.92 -0.51 4.01 4.59 2k6tA17 CYS 120 H -0.13 0.25 0.16 -0.55 8.50 8.24 2k6tA17 CYS 120 HA -0.18 0.18 0.92 -0.75 4.58 4.75 2k6tA17 CYS 120 HB2 -0.19 0.02 0.01 -0.04 2.97 2.77 2k6tA17 CYS 120 HB3 -0.18 -0.03 0.01 -0.04 2.97 2.74 2k6tA17 THR 121 H -0.03 0.15 0.17 -0.55 8.28 8.01 2k6tA17 THR 121 HA -0.02 0.21 0.58 -0.75 4.39 4.41 2k6tA17 THR 121 HB 0.00 -0.01 0.14 -0.04 4.32 4.41 2k6tA17 THR 121 HG23 0.00 0.07 0.04 -0.04 1.22 1.29 2k6tA17 GLN 122 H -0.01 0.25 0.19 -0.55 8.47 8.36 2k6tA17 GLN 122 HA -0.01 0.11 0.36 -0.75 4.36 4.06 2k6tA17 GLN 122 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 2k6tA17 GLN 122 HB3 0.00 0.08 0.05 -0.04 2.02 2.11 2k6tA17 GLN 122 HG2 -0.00 0.05 0.06 -0.04 2.40 2.46 2k6tA17 GLN 122 HG3 -0.01 -0.01 0.10 -0.04 2.39 2.43 2k6tA17 GLN 122 HE21 -0.00 0.03 0.03 -0.04 6.97 6.98 2k6tA17 GLN 122 HE22 -0.01 0.01 0.04 -0.04 7.69 7.69 2k6tA17 GLN 123 H 0.00 -0.06 -0.66 -0.55 8.47 7.21 2k6tA17 GLN 123 HA 0.01 0.17 0.46 -0.75 4.36 4.25 2k6tA17 GLN 123 HB2 0.01 -0.11 0.07 -0.04 2.15 2.09 2k6tA17 GLN 123 HB3 0.02 0.09 -0.07 -0.04 2.02 2.02 2k6tA17 GLN 123 HG2 0.01 -0.04 -0.02 -0.04 2.40 2.31 2k6tA17 GLN 123 HG3 0.01 0.03 0.00 -0.04 2.39 2.40 2k6tA17 GLN 123 HE21 0.01 0.04 -0.02 -0.04 6.97 6.96 2k6tA17 GLN 123 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2k6tA17 ASP 124 H 0.02 0.04 -0.06 -0.55 8.40 7.84 2k6tA17 ASP 124 HA 0.06 0.11 0.37 -0.75 4.63 4.41 2k6tA17 ASP 124 HB2 0.01 -0.11 0.21 -0.04 2.71 2.78 2k6tA17 ASP 124 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 2k6tA17 LEU 125 H -0.01 0.52 -0.18 -0.55 8.37 8.16 2k6tA17 LEU 125 HA 0.01 0.03 0.32 -0.75 4.35 3.95 2k6tA17 LEU 125 HB2 -0.01 0.02 -0.00 -0.04 1.64 1.61 2k6tA17 LEU 125 HB3 -0.00 0.03 0.00 -0.04 1.64 1.63 2k6tA17 LEU 125 HG -0.04 -0.10 -0.10 -0.04 1.64 1.36 2k6tA17 LEU 125 HD13 -0.04 -0.06 -0.42 -0.04 0.93 0.38 2k6tA17 LEU 125 HD23 -0.03 0.00 -0.05 -0.04 0.89 0.78 2k6tA17 LEU 126 H 0.01 0.22 -0.71 -0.55 8.37 7.35 2k6tA17 LEU 126 HA 0.02 -0.00 0.45 -0.75 4.35 4.07 2k6tA17 LEU 126 HB2 0.02 0.06 0.36 -0.04 1.64 2.04 2k6tA17 LEU 126 HB3 0.02 -0.05 0.02 -0.04 1.64 1.59 2k6tA17 LEU 126 HG 0.01 0.11 0.07 -0.04 1.64 1.79 2k6tA17 LEU 126 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.80 2k6tA17 LEU 126 HD23 0.02 -0.02 0.06 -0.04 0.89 0.91 2k6tA17 THR 127 H 0.02 0.41 -0.33 -0.55 8.28 7.83 2k6tA17 THR 127 HA 0.02 0.16 0.79 -0.75 4.39 4.60 2k6tA17 THR 127 HB 0.02 -0.04 0.12 -0.04 4.32 4.37 2k6tA17 THR 127 HG23 0.02 -0.03 0.00 -0.04 1.22 1.18 2k6tA17 LEU 128 H 0.02 0.18 -0.33 -0.55 8.37 7.70 2k6tA17 LEU 128 HA 0.02 0.11 0.72 -0.75 4.35 4.45 2k6tA17 LEU 128 HB2 0.02 0.01 0.11 -0.04 1.64 1.73 2k6tA17 LEU 128 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 2k6tA17 LEU 128 HG 0.05 0.30 -0.20 -0.04 1.64 1.75 2k6tA17 LEU 128 HD13 0.02 -0.07 -0.29 -0.04 0.93 0.55 2k6tA17 LEU 128 HD23 0.08 -0.01 -0.03 -0.04 0.89 0.88 2k6tA17 CYS 129 H 0.02 0.23 -0.11 -0.55 8.50 8.09 2k6tA17 CYS 129 HA 0.02 0.08 0.52 -0.75 4.58 4.45 2k6tA17 CYS 129 HB2 0.10 -0.03 0.10 -0.04 2.97 3.11 2k6tA17 CYS 129 HB3 0.05 0.03 0.12 -0.04 2.97 3.12 2k6tA17 PRO 130 HA -0.16 0.16 0.42 -0.51 4.44 4.35 2k6tA17 PRO 130 HB2 -0.69 -0.00 0.08 -0.04 2.28 1.63 2k6tA17 PRO 130 HB3 -0.22 0.03 0.12 -0.04 2.02 1.91 2k6tA17 PRO 130 HG2 -0.06 0.00 0.05 -0.04 2.03 1.98 2k6tA17 PRO 130 HG3 -0.06 0.07 0.08 -0.04 2.03 2.07 2k6tA17 PRO 130 HD2 0.12 0.09 0.10 -0.04 3.68 3.95 2k6tA17 PRO 130 HD3 0.03 0.11 0.24 -0.04 3.65 3.99 2k6tA17 TYR 131 H 0.03 0.11 -0.84 -0.55 8.29 7.05 2k6tA17 TYR 131 HA 0.00 0.22 0.58 -0.75 4.56 4.61 2k6tA17 TYR 131 HB2 0.00 -0.02 -0.03 -0.04 3.06 2.97 2k6tA17 TYR 131 HB3 0.00 0.00 0.02 -0.04 2.98 2.97 2k6tA17 TYR 131 HD2 0.00 -0.02 -0.06 -0.04 7.15 7.03 2k6tA17 TYR 131 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76