============================================================================= 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 -5.172 -3.741 3.333 -99.200 -91.000 TYR 26 0.840 14.035 5.476 9.543 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6tA16 ALA 106 HA 0.00 -0.06 0.20 -0.75 4.34 3.73 2k6tA16 ALA 106 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.34 2k6tA16 ALA 107 H 0.01 0.12 0.05 -0.55 8.40 8.03 2k6tA16 ALA 107 HA 0.03 0.01 0.43 -0.75 4.34 4.06 2k6tA16 ALA 107 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2k6tA16 ALA 108 H 0.01 0.14 0.14 -0.55 8.40 8.14 2k6tA16 ALA 108 HA -0.05 0.13 0.83 -0.75 4.34 4.49 2k6tA16 ALA 108 HB3 -0.20 0.01 -0.00 -0.04 1.41 1.17 2k6tA16 THR 109 H -0.03 0.15 0.09 -0.55 8.28 7.94 2k6tA16 THR 109 HA -0.00 0.05 0.30 -0.75 4.39 3.98 2k6tA16 THR 109 HB -0.02 0.05 0.06 -0.04 4.32 4.36 2k6tA16 THR 109 HG23 -0.04 0.12 -0.24 -0.04 1.22 1.03 2k6tA16 ASN 110 H 0.06 0.08 0.16 -0.55 8.53 8.28 2k6tA16 ASN 110 HA 0.06 0.25 0.79 -0.75 4.76 5.11 2k6tA16 ASN 110 HB2 0.07 -0.05 0.27 -0.04 2.88 3.14 2k6tA16 ASN 110 HB3 0.05 -0.14 0.16 -0.04 2.79 2.82 2k6tA16 ASN 110 HD21 0.03 -0.01 0.05 -0.04 7.03 7.05 2k6tA16 ASN 110 HD22 0.02 0.05 0.00 -0.04 7.74 7.77 2k6tA16 PRO 111 HA 0.43 0.10 0.35 -0.51 4.44 4.82 2k6tA16 PRO 111 HB2 0.06 0.02 -0.02 -0.04 2.28 2.30 2k6tA16 PRO 111 HB3 0.16 0.05 0.05 -0.04 2.02 2.24 2k6tA16 PRO 111 HG2 0.04 -0.01 0.02 -0.04 2.03 2.03 2k6tA16 PRO 111 HG3 0.05 0.12 0.04 -0.04 2.03 2.20 2k6tA16 PRO 111 HD2 0.05 -0.01 0.29 -0.04 3.68 3.97 2k6tA16 PRO 111 HD3 0.07 0.53 0.18 -0.04 3.65 4.39 2k6tA16 ALA 112 H 0.04 0.04 -0.39 -0.55 8.40 7.54 2k6tA16 ALA 112 HA -0.06 0.22 0.64 -0.75 4.34 4.39 2k6tA16 ALA 112 HB3 -0.01 0.03 0.03 -0.04 1.41 1.42 2k6tA16 ARG 113 H 0.02 0.04 -0.04 -0.55 8.46 7.92 2k6tA16 ARG 113 HA -0.01 0.17 0.54 -0.75 4.34 4.29 2k6tA16 ARG 113 HB2 0.04 -0.05 0.18 -0.04 1.90 2.03 2k6tA16 ARG 113 HB3 0.04 0.06 -0.01 -0.04 1.80 1.84 2k6tA16 ARG 113 HG2 0.01 -0.02 -0.00 -0.04 1.67 1.61 2k6tA16 ARG 113 HG3 0.02 0.03 0.03 -0.04 1.67 1.71 2k6tA16 ARG 113 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2k6tA16 ARG 113 HD3 0.00 0.00 0.06 -0.04 3.22 3.24 2k6tA16 TYR 114 H 0.14 0.51 0.05 -0.55 8.29 8.44 2k6tA16 TYR 114 HA 0.00 0.06 0.37 -0.75 4.56 4.23 2k6tA16 TYR 114 HB2 0.00 -0.02 0.07 -0.04 3.06 3.07 2k6tA16 TYR 114 HB3 0.00 0.24 0.15 -0.04 2.98 3.33 2k6tA16 TYR 114 HD2 0.00 0.04 -0.15 -0.04 7.15 7.00 2k6tA16 TYR 114 HE2 0.00 0.02 -0.06 -0.04 6.85 6.77 2k6tA16 CYS 115 H -0.37 0.15 -0.78 -0.55 8.50 6.96 2k6tA16 CYS 115 HA -0.38 -0.30 0.64 -0.75 4.58 3.78 2k6tA16 CYS 115 HB2 -0.28 0.20 0.00 -0.04 2.97 2.85 2k6tA16 CYS 115 HB3 -0.24 -0.14 0.08 -0.04 2.97 2.63 2k6tA16 CYS 116 H -0.10 0.17 -0.36 -0.55 8.50 7.67 2k6tA16 CYS 116 HA -0.05 0.06 0.38 -0.75 4.58 4.21 2k6tA16 CYS 116 HB2 -0.03 0.04 0.18 -0.04 2.97 3.11 2k6tA16 CYS 116 HB3 -0.02 0.09 0.20 -0.04 2.97 3.20 2k6tA16 LEU 117 H -0.01 0.26 -0.23 -0.55 8.37 7.84 2k6tA16 LEU 117 HA 0.00 0.10 0.55 -0.75 4.35 4.24 2k6tA16 LEU 117 HB2 0.04 -0.00 0.08 -0.04 1.64 1.71 2k6tA16 LEU 117 HB3 0.03 0.00 -0.05 -0.04 1.64 1.58 2k6tA16 LEU 117 HG 0.01 -0.03 -0.04 -0.04 1.64 1.55 2k6tA16 LEU 117 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.88 2k6tA16 LEU 117 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2k6tA16 SER 118 H 0.00 0.20 -0.22 -0.55 8.46 7.89 2k6tA16 SER 118 HA 0.02 0.13 0.84 -0.75 4.49 4.73 2k6tA16 SER 118 HB2 0.11 -0.08 0.08 -0.04 3.95 4.03 2k6tA16 SER 118 HB3 0.13 -0.06 0.26 -0.04 3.93 4.22 2k6tA16 GLY 119 H -0.12 0.02 0.21 -0.55 8.43 8.00 2k6tA16 GLY 119 HA2 -0.13 0.05 0.45 -0.51 4.01 3.86 2k6tA16 GLY 119 HA3 -0.05 0.24 0.88 -0.51 4.01 4.57 2k6tA16 CYS 120 H -0.11 0.22 0.16 -0.55 8.50 8.23 2k6tA16 CYS 120 HA -0.00 0.16 1.00 -0.75 4.58 4.98 2k6tA16 CYS 120 HB2 -0.03 -0.04 -0.15 -0.04 2.97 2.72 2k6tA16 CYS 120 HB3 -0.01 -0.04 0.04 -0.04 2.97 2.92 2k6tA16 THR 121 H 0.03 0.06 0.13 -0.55 8.28 7.94 2k6tA16 THR 121 HA 0.00 0.22 0.48 -0.75 4.39 4.34 2k6tA16 THR 121 HB 0.01 0.09 0.13 -0.04 4.32 4.51 2k6tA16 THR 121 HG23 0.02 0.06 0.05 -0.04 1.22 1.31 2k6tA16 GLN 122 H 0.02 -0.23 0.24 -0.55 8.47 7.95 2k6tA16 GLN 122 HA 0.01 0.19 0.46 -0.75 4.36 4.27 2k6tA16 GLN 122 HB2 0.01 -0.05 -0.09 -0.04 2.15 1.98 2k6tA16 GLN 122 HB3 0.01 0.05 -0.05 -0.04 2.02 1.99 2k6tA16 GLN 122 HG2 0.00 0.00 0.09 -0.04 2.40 2.46 2k6tA16 GLN 122 HG3 0.00 0.33 -0.00 -0.04 2.39 2.67 2k6tA16 GLN 122 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2k6tA16 GLN 122 HE22 0.00 0.06 -0.01 -0.04 7.69 7.71 2k6tA16 GLN 123 H 0.02 -0.05 0.22 -0.55 8.47 8.11 2k6tA16 GLN 123 HA 0.02 0.21 0.49 -0.75 4.36 4.33 2k6tA16 GLN 123 HB2 0.02 -0.11 0.20 -0.04 2.15 2.23 2k6tA16 GLN 123 HB3 0.02 0.14 0.02 -0.04 2.02 2.17 2k6tA16 GLN 123 HG2 0.01 0.09 0.05 -0.04 2.40 2.51 2k6tA16 GLN 123 HG3 0.01 -0.07 0.08 -0.04 2.39 2.38 2k6tA16 GLN 123 HE21 0.01 0.04 0.01 -0.04 6.97 6.99 2k6tA16 GLN 123 HE22 0.01 0.02 0.01 -0.04 7.69 7.70 2k6tA16 ASP 124 H 0.04 -0.05 -0.02 -0.55 8.40 7.82 2k6tA16 ASP 124 HA 0.06 0.24 0.37 -0.75 4.63 4.55 2k6tA16 ASP 124 HB2 0.12 0.03 0.12 -0.04 2.71 2.94 2k6tA16 ASP 124 HB3 0.07 -0.15 0.06 -0.04 2.70 2.64 2k6tA16 LEU 125 H 0.02 -0.05 -0.37 -0.55 8.37 7.43 2k6tA16 LEU 125 HA 0.02 0.07 0.26 -0.75 4.35 3.95 2k6tA16 LEU 125 HB2 0.01 0.03 -0.07 -0.04 1.64 1.57 2k6tA16 LEU 125 HB3 0.00 0.05 -0.00 -0.04 1.64 1.65 2k6tA16 LEU 125 HG -0.01 -0.11 -0.11 -0.04 1.64 1.37 2k6tA16 LEU 125 HD13 -0.01 -0.04 -0.48 -0.04 0.93 0.36 2k6tA16 LEU 125 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 2k6tA16 LEU 126 H 0.02 0.15 -0.83 -0.55 8.37 7.16 2k6tA16 LEU 126 HA 0.02 0.02 0.48 -0.75 4.35 4.11 2k6tA16 LEU 126 HB2 0.02 0.04 0.32 -0.04 1.64 1.97 2k6tA16 LEU 126 HB3 0.02 -0.03 0.01 -0.04 1.64 1.60 2k6tA16 LEU 126 HG 0.01 0.07 0.00 -0.04 1.64 1.69 2k6tA16 LEU 126 HD13 0.01 -0.06 -0.08 -0.04 0.93 0.77 2k6tA16 LEU 126 HD23 0.02 -0.01 0.03 -0.04 0.89 0.88 2k6tA16 THR 127 H 0.03 0.41 -0.18 -0.55 8.28 7.99 2k6tA16 THR 127 HA 0.02 0.13 0.66 -0.75 4.39 4.45 2k6tA16 THR 127 HB 0.02 -0.02 0.10 -0.04 4.32 4.38 2k6tA16 THR 127 HG23 0.02 -0.01 0.00 -0.04 1.22 1.19 2k6tA16 LEU 128 H 0.03 0.12 -0.42 -0.55 8.37 7.56 2k6tA16 LEU 128 HA 0.02 0.11 0.72 -0.75 4.35 4.45 2k6tA16 LEU 128 HB2 0.02 0.01 0.02 -0.04 1.64 1.66 2k6tA16 LEU 128 HB3 0.03 -0.08 0.02 -0.04 1.64 1.57 2k6tA16 LEU 128 HG 0.05 0.33 -0.16 -0.04 1.64 1.82 2k6tA16 LEU 128 HD13 0.05 -0.07 -0.22 -0.04 0.93 0.65 2k6tA16 LEU 128 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2k6tA16 CYS 129 H 0.03 0.17 -0.19 -0.55 8.50 7.96 2k6tA16 CYS 129 HA 0.03 -0.01 0.45 -0.75 4.58 4.30 2k6tA16 CYS 129 HB2 0.04 -0.06 0.14 -0.04 2.97 3.05 2k6tA16 CYS 129 HB3 0.03 0.02 0.14 -0.04 2.97 3.11 2k6tA16 PRO 130 HA -0.01 0.10 0.42 -0.51 4.44 4.45 2k6tA16 PRO 130 HB2 0.34 -0.01 -0.05 -0.04 2.28 2.53 2k6tA16 PRO 130 HB3 0.00 0.00 0.10 -0.04 2.02 2.08 2k6tA16 PRO 130 HG2 0.11 0.00 0.07 -0.04 2.03 2.17 2k6tA16 PRO 130 HG3 0.05 0.05 0.08 -0.04 2.03 2.17 2k6tA16 PRO 130 HD2 0.09 0.08 0.18 -0.04 3.68 3.98 2k6tA16 PRO 130 HD3 0.05 0.10 0.24 -0.04 3.65 3.99 2k6tA16 TYR 131 H -0.22 0.09 0.06 -0.55 8.29 7.67 2k6tA16 TYR 131 HA 0.00 0.01 0.20 -0.75 4.56 4.01 2k6tA16 TYR 131 HB2 0.00 0.22 -0.11 -0.04 3.06 3.13 2k6tA16 TYR 131 HB3 0.00 -0.02 0.06 -0.04 2.98 2.98 2k6tA16 TYR 131 HD2 0.00 0.01 -0.18 -0.04 7.15 6.94 2k6tA16 TYR 131 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79