============================================================================= 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 -5.281 -3.351 3.538 -99.200 -91.000 TYR 26 0.840 14.358 2.816 9.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6tA13 ALA 106 HA 0.01 0.01 0.19 -0.75 4.34 3.79 2k6tA13 ALA 106 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 2k6tA13 ALA 107 H -0.01 0.05 0.14 -0.55 8.40 8.03 2k6tA13 ALA 107 HA -0.02 0.15 0.57 -0.75 4.34 4.30 2k6tA13 ALA 107 HB3 -0.02 0.01 -0.03 -0.04 1.41 1.33 2k6tA13 ALA 108 H -0.04 0.05 0.12 -0.55 8.40 7.98 2k6tA13 ALA 108 HA -0.09 0.18 0.92 -0.75 4.34 4.58 2k6tA13 ALA 108 HB3 -0.20 -0.00 0.02 -0.04 1.41 1.19 2k6tA13 THR 109 H -0.10 0.17 0.09 -0.55 8.28 7.89 2k6tA13 THR 109 HA -0.05 0.06 0.33 -0.75 4.39 3.97 2k6tA13 THR 109 HB -0.09 0.05 0.06 -0.04 4.32 4.30 2k6tA13 THR 109 HG23 -0.33 0.10 -0.32 -0.04 1.22 0.63 2k6tA13 ASN 110 H 0.00 0.01 0.08 -0.55 8.53 8.08 2k6tA13 ASN 110 HA 0.03 0.27 0.58 -0.75 4.76 4.88 2k6tA13 ASN 110 HB2 0.04 -0.08 -0.05 -0.04 2.88 2.75 2k6tA13 ASN 110 HB3 0.04 -0.14 0.02 -0.04 2.79 2.67 2k6tA13 ASN 110 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 2k6tA13 ASN 110 HD22 0.01 0.02 -0.01 -0.04 7.74 7.72 2k6tA13 PRO 111 HA 0.28 -0.09 0.41 -0.51 4.44 4.53 2k6tA13 PRO 111 HB2 0.07 0.05 0.16 -0.04 2.28 2.53 2k6tA13 PRO 111 HB3 0.15 0.05 0.12 -0.04 2.02 2.30 2k6tA13 PRO 111 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 2k6tA13 PRO 111 HG3 0.05 0.21 0.09 -0.04 2.03 2.34 2k6tA13 PRO 111 HD2 0.04 0.12 0.08 -0.04 3.68 3.87 2k6tA13 PRO 111 HD3 0.05 0.29 0.07 -0.04 3.65 4.02 2k6tA13 ALA 112 H 0.10 -0.08 0.40 -0.55 8.40 8.27 2k6tA13 ALA 112 HA -0.00 0.08 0.39 -0.75 4.34 4.05 2k6tA13 ALA 112 HB3 0.02 0.09 0.12 -0.04 1.41 1.60 2k6tA13 ARG 113 H 0.05 0.37 0.11 -0.55 8.46 8.45 2k6tA13 ARG 113 HA 0.02 0.14 0.64 -0.75 4.34 4.39 2k6tA13 ARG 113 HB2 0.04 0.05 0.14 -0.04 1.90 2.09 2k6tA13 ARG 113 HB3 0.04 0.03 0.04 -0.04 1.80 1.87 2k6tA13 ARG 113 HG2 0.02 0.04 0.02 -0.04 1.67 1.72 2k6tA13 ARG 113 HG3 0.02 0.01 0.07 -0.04 1.67 1.73 2k6tA13 ARG 113 HD2 0.02 -0.06 -0.14 -0.04 3.22 2.99 2k6tA13 ARG 113 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 2k6tA13 TYR 114 H 0.15 0.25 0.05 -0.55 8.29 8.19 2k6tA13 TYR 114 HA -0.00 0.16 0.47 -0.75 4.56 4.44 2k6tA13 TYR 114 HB2 -0.00 -0.09 -0.04 -0.04 3.06 2.89 2k6tA13 TYR 114 HB3 -0.00 -0.07 -0.02 -0.04 2.98 2.85 2k6tA13 TYR 114 HD2 -0.00 0.00 -0.08 -0.04 7.15 7.03 2k6tA13 TYR 114 HE2 -0.00 0.05 -0.06 -0.04 6.85 6.80 2k6tA13 CYS 115 H -0.13 0.04 -0.15 -0.55 8.50 7.71 2k6tA13 CYS 115 HA -0.35 -0.03 0.49 -0.75 4.58 3.94 2k6tA13 CYS 115 HB2 -0.14 0.16 -0.03 -0.04 2.97 2.92 2k6tA13 CYS 115 HB3 -0.22 -0.12 0.09 -0.04 2.97 2.67 2k6tA13 CYS 116 H -0.03 0.11 -0.42 -0.55 8.50 7.61 2k6tA13 CYS 116 HA -0.03 0.10 0.43 -0.75 4.58 4.33 2k6tA13 CYS 116 HB2 -0.01 0.11 0.15 -0.04 2.97 3.19 2k6tA13 CYS 116 HB3 0.00 -0.03 0.17 -0.04 2.97 3.07 2k6tA13 LEU 117 H 0.02 0.31 -0.17 -0.55 8.37 7.98 2k6tA13 LEU 117 HA 0.01 0.11 0.50 -0.75 4.35 4.22 2k6tA13 LEU 117 HB2 0.04 0.16 0.15 -0.04 1.64 1.96 2k6tA13 LEU 117 HB3 0.03 -0.01 0.04 -0.04 1.64 1.66 2k6tA13 LEU 117 HG 0.02 -0.04 0.02 -0.04 1.64 1.59 2k6tA13 LEU 117 HD13 0.02 -0.01 0.02 -0.04 0.93 0.93 2k6tA13 LEU 117 HD23 0.01 0.01 0.04 -0.04 0.89 0.91 2k6tA13 SER 118 H -0.00 -0.07 -0.65 -0.55 8.46 7.19 2k6tA13 SER 118 HA 0.02 0.17 0.90 -0.75 4.49 4.82 2k6tA13 SER 118 HB2 0.09 -0.05 -0.09 -0.04 3.95 3.85 2k6tA13 SER 118 HB3 0.08 0.10 0.17 -0.04 3.93 4.25 2k6tA13 GLY 119 H -0.12 -0.02 0.22 -0.55 8.43 7.97 2k6tA13 GLY 119 HA2 -0.12 0.13 0.51 -0.51 4.01 4.02 2k6tA13 GLY 119 HA3 -0.06 0.22 0.90 -0.51 4.01 4.56 2k6tA13 CYS 120 H -0.14 0.22 0.18 -0.55 8.50 8.22 2k6tA13 CYS 120 HA -0.16 0.21 1.05 -0.75 4.58 4.92 2k6tA13 CYS 120 HB2 -0.18 0.03 0.04 -0.04 2.97 2.82 2k6tA13 CYS 120 HB3 -0.14 -0.03 0.04 -0.04 2.97 2.80 2k6tA13 THR 121 H -0.02 0.13 0.19 -0.55 8.28 8.04 2k6tA13 THR 121 HA -0.02 0.23 0.63 -0.75 4.39 4.48 2k6tA13 THR 121 HB 0.00 0.03 0.16 -0.04 4.32 4.47 2k6tA13 THR 121 HG23 0.01 0.07 0.04 -0.04 1.22 1.30 2k6tA13 GLN 122 H -0.01 0.25 0.18 -0.55 8.47 8.35 2k6tA13 GLN 122 HA -0.01 0.12 0.35 -0.75 4.36 4.06 2k6tA13 GLN 122 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.22 2k6tA13 GLN 122 HB3 0.00 0.08 0.03 -0.04 2.02 2.09 2k6tA13 GLN 122 HG2 -0.00 0.05 0.05 -0.04 2.40 2.46 2k6tA13 GLN 122 HG3 -0.01 -0.01 0.07 -0.04 2.39 2.41 2k6tA13 GLN 122 HE21 -0.00 0.02 0.01 -0.04 6.97 6.96 2k6tA13 GLN 122 HE22 -0.00 0.02 0.01 -0.04 7.69 7.68 2k6tA13 GLN 123 H 0.01 -0.06 -0.59 -0.55 8.47 7.28 2k6tA13 GLN 123 HA 0.01 0.19 0.52 -0.75 4.36 4.33 2k6tA13 GLN 123 HB2 0.02 -0.11 0.08 -0.04 2.15 2.10 2k6tA13 GLN 123 HB3 0.02 0.10 -0.02 -0.04 2.02 2.07 2k6tA13 GLN 123 HG2 0.01 0.08 -0.01 -0.04 2.40 2.43 2k6tA13 GLN 123 HG3 0.01 -0.08 -0.00 -0.04 2.39 2.27 2k6tA13 GLN 123 HE21 0.01 -0.08 0.02 -0.04 6.97 6.88 2k6tA13 GLN 123 HE22 0.01 0.05 0.00 -0.04 7.69 7.71 2k6tA13 ASP 124 H 0.02 -0.01 -0.07 -0.55 8.40 7.79 2k6tA13 ASP 124 HA 0.06 0.11 0.36 -0.75 4.63 4.40 2k6tA13 ASP 124 HB2 0.02 -0.14 0.24 -0.04 2.71 2.80 2k6tA13 ASP 124 HB3 0.03 0.05 -0.01 -0.04 2.70 2.73 2k6tA13 LEU 125 H -0.00 0.57 -0.12 -0.55 8.37 8.28 2k6tA13 LEU 125 HA 0.01 0.05 0.31 -0.75 4.35 3.96 2k6tA13 LEU 125 HB2 -0.01 0.00 -0.02 -0.04 1.64 1.57 2k6tA13 LEU 125 HB3 -0.01 0.03 0.00 -0.04 1.64 1.63 2k6tA13 LEU 125 HG -0.04 -0.09 -0.08 -0.04 1.64 1.39 2k6tA13 LEU 125 HD13 -0.04 -0.07 -0.45 -0.04 0.93 0.33 2k6tA13 LEU 125 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 2k6tA13 LEU 126 H 0.01 0.20 -0.76 -0.55 8.37 7.27 2k6tA13 LEU 126 HA 0.01 0.01 0.47 -0.75 4.35 4.09 2k6tA13 LEU 126 HB2 0.01 0.06 0.36 -0.04 1.64 2.03 2k6tA13 LEU 126 HB3 0.01 -0.06 0.03 -0.04 1.64 1.58 2k6tA13 LEU 126 HG 0.01 0.06 0.10 -0.04 1.64 1.76 2k6tA13 LEU 126 HD13 0.01 -0.06 -0.05 -0.04 0.93 0.79 2k6tA13 LEU 126 HD23 0.01 -0.02 0.06 -0.04 0.89 0.91 2k6tA13 THR 127 H 0.02 0.43 -0.30 -0.55 8.28 7.88 2k6tA13 THR 127 HA 0.02 0.16 0.79 -0.75 4.39 4.60 2k6tA13 THR 127 HB 0.02 -0.06 0.12 -0.04 4.32 4.36 2k6tA13 THR 127 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.16 2k6tA13 LEU 128 H 0.02 0.15 -0.28 -0.55 8.37 7.71 2k6tA13 LEU 128 HA 0.02 0.14 0.74 -0.75 4.35 4.50 2k6tA13 LEU 128 HB2 0.02 -0.02 0.08 -0.04 1.64 1.68 2k6tA13 LEU 128 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 2k6tA13 LEU 128 HG 0.05 0.31 -0.15 -0.04 1.64 1.80 2k6tA13 LEU 128 HD13 0.03 -0.08 -0.30 -0.04 0.93 0.54 2k6tA13 LEU 128 HD23 0.07 -0.00 -0.01 -0.04 0.89 0.91 2k6tA13 CYS 129 H 0.02 0.17 -0.16 -0.55 8.50 7.98 2k6tA13 CYS 129 HA 0.02 -0.00 0.47 -0.75 4.58 4.32 2k6tA13 CYS 129 HB2 0.04 0.02 0.10 -0.04 2.97 3.09 2k6tA13 CYS 129 HB3 0.02 -0.05 0.12 -0.04 2.97 3.02 2k6tA13 PRO 130 HA -0.05 0.08 0.45 -0.51 4.44 4.41 2k6tA13 PRO 130 HB2 0.21 0.01 -0.05 -0.04 2.28 2.41 2k6tA13 PRO 130 HB3 -0.08 -0.00 0.10 -0.04 2.02 2.00 2k6tA13 PRO 130 HG2 0.10 -0.00 0.07 -0.04 2.03 2.15 2k6tA13 PRO 130 HG3 0.03 0.06 0.09 -0.04 2.03 2.16 2k6tA13 PRO 130 HD2 0.08 0.09 0.19 -0.04 3.68 4.00 2k6tA13 PRO 130 HD3 0.04 0.09 0.26 -0.04 3.65 4.00 2k6tA13 TYR 131 H -0.28 0.08 0.06 -0.55 8.29 7.60 2k6tA13 TYR 131 HA 0.00 0.02 0.20 -0.75 4.56 4.02 2k6tA13 TYR 131 HB2 0.00 0.20 -0.11 -0.04 3.06 3.11 2k6tA13 TYR 131 HB3 0.00 -0.02 0.06 -0.04 2.98 2.99 2k6tA13 TYR 131 HD2 0.00 0.03 -0.15 -0.04 7.15 6.99 2k6tA13 TYR 131 HE2 0.00 -0.00 -0.02 -0.04 6.85 6.79