============================================================================= 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 -6.492 -3.549 3.578 -99.200 -91.000 TYR 26 0.840 6.315 -3.732 4.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6uA6 ALA 106 HA -0.04 -0.09 0.17 -0.75 4.34 3.63 2k6uA6 ALA 106 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.39 2k6uA6 ALA 107 H -0.05 0.07 0.05 -0.55 8.40 7.93 2k6uA6 ALA 107 HA -0.06 -0.04 0.36 -0.75 4.34 3.85 2k6uA6 ALA 107 HB3 -0.04 0.03 0.03 -0.04 1.41 1.38 2k6uA6 ALA 108 H -0.11 0.11 0.06 -0.55 8.40 7.91 2k6uA6 ALA 108 HA -0.36 0.16 0.95 -0.75 4.34 4.34 2k6uA6 ALA 108 HB3 -0.35 0.03 -0.05 -0.04 1.41 1.00 2k6uA6 THR 109 H -0.20 0.12 0.11 -0.55 8.28 7.76 2k6uA6 THR 109 HA -0.05 0.11 0.54 -0.75 4.39 4.25 2k6uA6 THR 109 HB 0.01 -0.14 0.18 -0.04 4.32 4.32 2k6uA6 THR 109 HG23 -0.01 0.02 0.00 -0.04 1.22 1.19 2k6uA6 ASN 110 H 0.00 0.04 0.11 -0.55 8.53 8.14 2k6uA6 ASN 110 HA -0.02 0.14 0.35 -0.75 4.76 4.47 2k6uA6 ASN 110 HB2 0.01 -0.09 0.04 -0.04 2.88 2.80 2k6uA6 ASN 110 HB3 -0.01 0.01 0.07 -0.04 2.79 2.81 2k6uA6 ASN 110 HD21 0.00 -0.06 0.09 -0.04 7.03 7.02 2k6uA6 ASN 110 HD22 -0.00 0.05 0.04 -0.04 7.74 7.79 2k6uA6 PRO 111 HA -0.01 0.20 0.32 -0.51 4.44 4.44 2k6uA6 PRO 111 HB2 -0.21 -0.37 0.25 -0.04 2.28 1.91 2k6uA6 PRO 111 HB3 -0.30 0.15 0.12 -0.04 2.02 1.95 2k6uA6 PRO 111 HG2 -0.20 0.06 0.10 -0.04 2.03 1.95 2k6uA6 PRO 111 HG3 -0.14 0.15 0.10 -0.04 2.03 2.10 2k6uA6 PRO 111 HD2 -0.06 0.05 0.17 -0.04 3.68 3.80 2k6uA6 PRO 111 HD3 -0.05 0.19 0.21 -0.04 3.65 3.95 2k6uA6 ALA 112 H -0.12 0.20 0.07 -0.55 8.40 8.00 2k6uA6 ALA 112 HA -0.04 0.10 0.27 -0.75 4.34 3.91 2k6uA6 ALA 112 HB3 -0.03 0.03 0.02 -0.04 1.41 1.39 2k6uA6 ARG 113 H -0.01 0.01 -0.65 -0.55 8.46 7.26 2k6uA6 ARG 113 HA -0.00 0.08 0.29 -0.75 4.34 3.96 2k6uA6 ARG 113 HB2 0.02 -0.04 -0.12 -0.04 1.90 1.72 2k6uA6 ARG 113 HB3 0.02 0.03 -0.07 -0.04 1.80 1.75 2k6uA6 ARG 113 HG2 0.00 0.02 -0.02 -0.04 1.67 1.64 2k6uA6 ARG 113 HG3 0.00 0.04 -0.03 -0.04 1.67 1.64 2k6uA6 ARG 113 HD2 -0.01 -0.14 -0.09 -0.04 3.22 2.94 2k6uA6 ARG 113 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.07 2k6uA6 TYR 114 H 0.11 0.63 -0.26 -0.55 8.29 8.22 2k6uA6 TYR 114 HA -0.02 -0.06 0.52 -0.75 4.56 4.25 2k6uA6 TYR 114 HB2 -0.02 -0.23 0.05 -0.04 3.06 2.82 2k6uA6 TYR 114 HB3 -0.03 0.41 0.19 -0.04 2.98 3.50 2k6uA6 TYR 114 HD2 -0.02 -0.06 0.03 -0.04 7.15 7.06 2k6uA6 TYR 114 HE2 -0.01 -0.03 -0.01 -0.04 6.85 6.75 2k6uA6 CYS 115 H -0.09 0.47 -0.13 -0.55 8.50 8.20 2k6uA6 CYS 115 HA -0.53 0.39 0.10 -0.75 4.58 3.79 2k6uA6 CYS 115 HB2 -0.10 -0.02 -0.06 -0.04 2.97 2.75 2k6uA6 CYS 115 HB3 -0.14 -0.06 -0.07 -0.04 2.97 2.67 2k6uA6 CYS 116 H -0.09 0.14 -0.97 -0.55 8.50 7.02 2k6uA6 CYS 116 HA -0.06 0.11 0.75 -0.75 4.58 4.62 2k6uA6 CYS 116 HB2 -0.03 -0.06 -0.02 -0.04 2.97 2.81 2k6uA6 CYS 116 HB3 -0.03 0.09 0.11 -0.04 2.97 3.10 2k6uA6 LEU 117 H -0.07 0.25 -0.12 -0.55 8.37 7.89 2k6uA6 LEU 117 HA -0.02 0.17 0.90 -0.75 4.35 4.65 2k6uA6 LEU 117 HB2 0.03 -0.01 0.28 -0.04 1.64 1.90 2k6uA6 LEU 117 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 2k6uA6 LEU 117 HG 0.00 0.07 -0.04 -0.04 1.64 1.62 2k6uA6 LEU 117 HD13 0.02 -0.03 -0.00 -0.04 0.93 0.88 2k6uA6 LEU 117 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 2k6uA6 SER 118 H -0.01 0.28 0.25 -0.55 8.46 8.43 2k6uA6 SER 118 HA 0.00 0.08 0.57 -0.75 4.49 4.39 2k6uA6 SER 118 HB2 0.13 -0.07 0.15 -0.04 3.95 4.11 2k6uA6 SER 118 HB3 0.25 0.09 0.17 -0.04 3.93 4.40 2k6uA6 GLY 119 H -0.13 0.03 -1.08 -0.55 8.43 6.71 2k6uA6 GLY 119 HA2 -0.12 0.12 0.15 -0.51 4.01 3.64 2k6uA6 GLY 119 HA3 -0.10 0.00 0.31 -0.51 4.01 3.72 2k6uA6 CYS 120 H -0.11 0.15 0.06 -0.55 8.50 8.06 2k6uA6 CYS 120 HA -0.14 0.02 0.44 -0.75 4.58 4.15 2k6uA6 CYS 120 HB2 -0.20 0.05 -0.31 -0.04 2.97 2.47 2k6uA6 CYS 120 HB3 -0.09 -0.03 -0.16 -0.04 2.97 2.65 2k6uA6 THR 121 H -0.01 0.14 0.13 -0.55 8.28 7.99 2k6uA6 THR 121 HA -0.01 0.26 0.70 -0.75 4.39 4.59 2k6uA6 THR 121 HB 0.00 0.00 0.20 -0.04 4.32 4.49 2k6uA6 THR 121 HG23 0.00 0.06 0.02 -0.04 1.22 1.27 2k6uA6 GLN 122 H 0.00 0.24 0.19 -0.55 8.47 8.35 2k6uA6 GLN 122 HA 0.01 0.15 0.39 -0.75 4.36 4.16 2k6uA6 GLN 122 HB2 0.00 0.07 0.16 -0.04 2.15 2.34 2k6uA6 GLN 122 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 2k6uA6 GLN 122 HG2 0.01 -0.02 -0.04 -0.04 2.40 2.31 2k6uA6 GLN 122 HG3 0.01 0.04 0.07 -0.04 2.39 2.47 2k6uA6 GLN 122 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 2k6uA6 GLN 122 HE22 0.01 0.03 -0.01 -0.04 7.69 7.67 2k6uA6 GLN 123 H 0.01 0.06 -0.31 -0.55 8.47 7.69 2k6uA6 GLN 123 HA 0.02 0.18 0.60 -0.75 4.36 4.41 2k6uA6 GLN 123 HB2 0.02 -0.01 0.03 -0.04 2.15 2.15 2k6uA6 GLN 123 HB3 0.02 0.09 0.03 -0.04 2.02 2.12 2k6uA6 GLN 123 HG2 0.01 -0.09 0.02 -0.04 2.40 2.30 2k6uA6 GLN 123 HG3 0.01 0.07 0.01 -0.04 2.39 2.45 2k6uA6 GLN 123 HE21 0.01 -0.17 -0.31 -0.04 6.97 6.46 2k6uA6 GLN 123 HE22 0.01 0.07 -0.07 -0.04 7.69 7.66 2k6uA6 ASP 124 H 0.03 0.10 -0.23 -0.55 8.40 7.74 2k6uA6 ASP 124 HA 0.06 0.16 0.51 -0.75 4.63 4.62 2k6uA6 ASP 124 HB2 0.02 -0.04 0.10 -0.04 2.71 2.75 2k6uA6 ASP 124 HB3 0.14 0.12 0.08 -0.04 2.70 3.00 2k6uA6 LEU 125 H 0.02 0.17 -0.49 -0.55 8.37 7.53 2k6uA6 LEU 125 HA 0.03 0.13 0.58 -0.75 4.35 4.34 2k6uA6 LEU 125 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 2k6uA6 LEU 125 HB3 0.01 0.15 0.03 -0.04 1.64 1.79 2k6uA6 LEU 125 HG 0.02 0.17 -0.08 -0.04 1.64 1.71 2k6uA6 LEU 125 HD13 0.04 -0.01 -0.19 -0.04 0.93 0.72 2k6uA6 LEU 125 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.79 2k6uA6 LEU 126 H 0.03 0.22 -0.20 -0.55 8.37 7.87 2k6uA6 LEU 126 HA 0.03 0.03 0.41 -0.75 4.35 4.07 2k6uA6 LEU 126 HB2 0.02 -0.04 0.14 -0.04 1.64 1.72 2k6uA6 LEU 126 HB3 0.02 -0.01 0.43 -0.04 1.64 2.04 2k6uA6 LEU 126 HG 0.03 0.12 -0.33 -0.04 1.64 1.42 2k6uA6 LEU 126 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 2k6uA6 LEU 126 HD23 0.02 -0.02 0.05 -0.04 0.89 0.90 2k6uA6 THR 127 H 0.04 0.31 -0.37 -0.55 8.28 7.70 2k6uA6 THR 127 HA 0.03 0.06 0.37 -0.75 4.39 4.10 2k6uA6 THR 127 HB 0.03 -0.00 0.08 -0.04 4.32 4.39 2k6uA6 THR 127 HG23 0.05 -0.04 -0.08 -0.04 1.22 1.11 2k6uA6 LEU 128 H 0.06 0.14 -0.57 -0.55 8.37 7.45 2k6uA6 LEU 128 HA 0.07 0.13 0.48 -0.75 4.35 4.28 2k6uA6 LEU 128 HB2 0.06 0.08 0.07 -0.04 1.64 1.80 2k6uA6 LEU 128 HB3 0.05 -0.08 -0.08 -0.04 1.64 1.48 2k6uA6 LEU 128 HG 0.01 0.03 -0.08 -0.04 1.64 1.57 2k6uA6 LEU 128 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2k6uA6 LEU 128 HD23 -0.20 -0.02 0.00 -0.04 0.89 0.63 2k6uA6 CYS 129 H 0.09 0.25 -0.37 -0.55 8.50 7.93 2k6uA6 CYS 129 HA 0.09 -0.10 0.29 -0.75 4.58 4.11 2k6uA6 CYS 129 HB2 0.04 -0.04 0.15 -0.04 2.97 3.08 2k6uA6 CYS 129 HB3 0.05 0.17 0.06 -0.04 2.97 3.20 2k6uA6 PRO 130 HA 0.01 -0.01 0.51 -0.51 4.44 4.44 2k6uA6 PRO 130 HB2 0.04 -0.00 0.14 -0.04 2.28 2.42 2k6uA6 PRO 130 HB3 0.03 -0.05 0.07 -0.04 2.02 2.03 2k6uA6 PRO 130 HG2 0.06 0.07 0.10 -0.04 2.03 2.22 2k6uA6 PRO 130 HG3 0.04 -0.04 0.05 -0.04 2.03 2.03 2k6uA6 PRO 130 HD2 0.08 0.22 -0.84 -0.04 3.68 3.10 2k6uA6 PRO 130 HD3 0.05 0.04 -0.06 -0.04 3.65 3.64 2k6uA6 TYR 131 H -0.08 0.13 0.29 -0.55 8.29 8.08 2k6uA6 TYR 131 HA 0.01 0.07 0.53 -0.75 4.56 4.40 2k6uA6 TYR 131 HB2 0.01 -0.09 0.10 -0.04 3.06 3.04 2k6uA6 TYR 131 HB3 0.01 0.28 -0.29 -0.04 2.98 2.94 2k6uA6 TYR 131 HD2 0.01 0.26 -0.29 -0.04 7.15 7.09 2k6uA6 TYR 131 HE2 0.01 -0.03 -0.10 -0.04 6.85 6.69 2k6uA6 GLY 132 H -0.81 0.18 0.14 -0.55 8.43 7.39 2k6uA6 GLY 132 HA2 -0.22 0.26 0.80 -0.51 4.01 4.34 2k6uA6 GLY 132 HA3 -0.64 0.03 0.19 -0.51 4.01 3.09