============================================================================= 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 -7.307 -4.290 3.321 -99.200 -91.000 TYR 26 0.840 5.994 -3.560 5.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6uA4 ALA 106 HA -0.03 -0.03 0.15 -0.75 4.34 3.68 2k6uA4 ALA 106 HB3 -0.03 -0.03 -0.02 -0.04 1.41 1.28 2k6uA4 ALA 107 H -0.06 0.14 -0.03 -0.55 8.40 7.90 2k6uA4 ALA 107 HA -0.14 -0.00 0.54 -0.75 4.34 3.98 2k6uA4 ALA 107 HB3 -0.08 0.05 -0.10 -0.04 1.41 1.24 2k6uA4 ALA 108 H -0.33 0.08 0.07 -0.55 8.40 7.68 2k6uA4 ALA 108 HA -0.15 0.02 0.48 -0.75 4.34 3.94 2k6uA4 ALA 108 HB3 -0.28 -0.01 0.07 -0.04 1.41 1.15 2k6uA4 THR 109 H -0.10 0.02 0.17 -0.55 8.28 7.83 2k6uA4 THR 109 HA -0.04 -0.01 0.34 -0.75 4.39 3.92 2k6uA4 THR 109 HB 0.02 0.18 0.13 -0.04 4.32 4.60 2k6uA4 THR 109 HG23 0.01 0.00 0.09 -0.04 1.22 1.29 2k6uA4 ASN 110 H 0.00 0.01 0.15 -0.55 8.53 8.15 2k6uA4 ASN 110 HA -0.03 0.15 0.43 -0.75 4.76 4.56 2k6uA4 ASN 110 HB2 0.02 -0.09 0.06 -0.04 2.88 2.83 2k6uA4 ASN 110 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.80 2k6uA4 ASN 110 HD21 0.01 0.03 0.02 -0.04 7.03 7.05 2k6uA4 ASN 110 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2k6uA4 PRO 111 HA -0.05 0.22 0.32 -0.51 4.44 4.42 2k6uA4 PRO 111 HB2 -0.23 -0.42 0.26 -0.04 2.28 1.85 2k6uA4 PRO 111 HB3 -0.29 0.15 0.10 -0.04 2.02 1.94 2k6uA4 PRO 111 HG2 -0.22 0.05 0.09 -0.04 2.03 1.91 2k6uA4 PRO 111 HG3 -0.16 0.17 0.08 -0.04 2.03 2.07 2k6uA4 PRO 111 HD2 -0.06 0.03 0.16 -0.04 3.68 3.77 2k6uA4 PRO 111 HD3 -0.05 0.19 0.22 -0.04 3.65 3.97 2k6uA4 ALA 112 H -0.11 0.21 0.08 -0.55 8.40 8.04 2k6uA4 ALA 112 HA -0.02 0.08 0.29 -0.75 4.34 3.94 2k6uA4 ALA 112 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2k6uA4 ARG 113 H 0.00 0.03 -0.55 -0.55 8.46 7.38 2k6uA4 ARG 113 HA 0.00 0.07 0.32 -0.75 4.34 3.98 2k6uA4 ARG 113 HB2 0.02 -0.08 -0.07 -0.04 1.90 1.73 2k6uA4 ARG 113 HB3 0.03 0.05 -0.08 -0.04 1.80 1.76 2k6uA4 ARG 113 HG2 0.01 0.01 -0.01 -0.04 1.67 1.65 2k6uA4 ARG 113 HG3 0.01 0.04 0.01 -0.04 1.67 1.68 2k6uA4 ARG 113 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 2k6uA4 ARG 113 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 2k6uA4 TYR 114 H 0.12 0.49 -0.21 -0.55 8.29 8.13 2k6uA4 TYR 114 HA -0.02 -0.05 0.52 -0.75 4.56 4.26 2k6uA4 TYR 114 HB2 -0.02 -0.09 0.10 -0.04 3.06 3.01 2k6uA4 TYR 114 HB3 -0.04 0.35 0.21 -0.04 2.98 3.47 2k6uA4 TYR 114 HD2 -0.02 -0.02 -0.11 -0.04 7.15 6.95 2k6uA4 TYR 114 HE2 -0.01 -0.05 -0.03 -0.04 6.85 6.72 2k6uA4 CYS 115 H 0.07 0.67 -0.15 -0.55 8.50 8.54 2k6uA4 CYS 115 HA -0.15 -0.02 0.11 -0.75 4.58 3.77 2k6uA4 CYS 115 HB2 -0.00 -0.02 -0.03 -0.04 2.97 2.88 2k6uA4 CYS 115 HB3 -0.02 -0.01 -0.04 -0.04 2.97 2.85 2k6uA4 CYS 116 H -0.07 0.24 -0.85 -0.55 8.50 7.28 2k6uA4 CYS 116 HA -0.07 0.12 0.78 -0.75 4.58 4.66 2k6uA4 CYS 116 HB2 -0.03 -0.02 -0.02 -0.04 2.97 2.86 2k6uA4 CYS 116 HB3 -0.03 0.09 0.06 -0.04 2.97 3.04 2k6uA4 LEU 117 H -0.11 0.26 0.05 -0.55 8.37 8.01 2k6uA4 LEU 117 HA -0.06 0.03 0.47 -0.75 4.35 4.04 2k6uA4 LEU 117 HB2 -0.10 -0.03 0.31 -0.04 1.64 1.78 2k6uA4 LEU 117 HB3 -0.04 -0.03 0.04 -0.04 1.64 1.56 2k6uA4 LEU 117 HG -0.01 0.28 0.09 -0.04 1.64 1.96 2k6uA4 LEU 117 HD13 0.04 -0.04 -0.07 -0.04 0.93 0.83 2k6uA4 LEU 117 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2k6uA4 SER 118 H -0.39 0.33 0.15 -0.55 8.46 8.00 2k6uA4 SER 118 HA -0.12 0.19 0.89 -0.75 4.49 4.70 2k6uA4 SER 118 HB2 -0.09 -0.06 0.00 -0.04 3.95 3.76 2k6uA4 SER 118 HB3 -0.37 0.06 0.05 -0.04 3.93 3.63 2k6uA4 GLY 119 H -0.39 0.16 -0.17 -0.55 8.43 7.48 2k6uA4 GLY 119 HA2 -0.15 0.30 0.30 -0.51 4.01 3.95 2k6uA4 GLY 119 HA3 -0.12 0.14 0.71 -0.51 4.01 4.23 2k6uA4 CYS 120 H -0.06 0.28 0.14 -0.55 8.50 8.31 2k6uA4 CYS 120 HA 0.05 0.09 0.71 -0.75 4.58 4.67 2k6uA4 CYS 120 HB2 0.10 -0.03 -0.05 -0.04 2.97 2.94 2k6uA4 CYS 120 HB3 0.12 0.08 -0.22 -0.04 2.97 2.91 2k6uA4 THR 121 H 0.04 0.15 0.12 -0.55 8.28 8.04 2k6uA4 THR 121 HA 0.01 0.17 0.43 -0.75 4.39 4.25 2k6uA4 THR 121 HB 0.01 0.02 0.20 -0.04 4.32 4.51 2k6uA4 THR 121 HG23 0.02 0.06 0.07 -0.04 1.22 1.33 2k6uA4 GLN 122 H 0.01 0.21 0.21 -0.55 8.47 8.35 2k6uA4 GLN 122 HA 0.01 0.16 0.43 -0.75 4.36 4.21 2k6uA4 GLN 122 HB2 0.01 0.06 0.17 -0.04 2.15 2.35 2k6uA4 GLN 122 HB3 0.01 -0.02 0.10 -0.04 2.02 2.08 2k6uA4 GLN 122 HG2 0.01 -0.01 -0.06 -0.04 2.40 2.31 2k6uA4 GLN 122 HG3 0.01 0.04 0.08 -0.04 2.39 2.48 2k6uA4 GLN 122 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2k6uA4 GLN 122 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 2k6uA4 GLN 123 H 0.02 0.05 -0.24 -0.55 8.47 7.75 2k6uA4 GLN 123 HA 0.02 0.16 0.57 -0.75 4.36 4.36 2k6uA4 GLN 123 HB2 0.02 -0.04 0.06 -0.04 2.15 2.14 2k6uA4 GLN 123 HB3 0.01 0.11 0.01 -0.04 2.02 2.11 2k6uA4 GLN 123 HG2 0.01 -0.09 0.01 -0.04 2.40 2.29 2k6uA4 GLN 123 HG3 0.01 0.04 0.03 -0.04 2.39 2.43 2k6uA4 GLN 123 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2k6uA4 GLN 123 HE22 0.01 0.04 -0.01 -0.04 7.69 7.69 2k6uA4 ASP 124 H 0.03 0.02 -0.24 -0.55 8.40 7.65 2k6uA4 ASP 124 HA 0.02 0.21 0.48 -0.75 4.63 4.58 2k6uA4 ASP 124 HB2 0.06 -0.01 0.03 -0.04 2.71 2.75 2k6uA4 ASP 124 HB3 0.07 0.09 0.06 -0.04 2.70 2.87 2k6uA4 LEU 125 H 0.03 0.25 -0.47 -0.55 8.37 7.63 2k6uA4 LEU 125 HA 0.02 0.08 0.53 -0.75 4.35 4.23 2k6uA4 LEU 125 HB2 0.02 -0.01 0.01 -0.04 1.64 1.63 2k6uA4 LEU 125 HB3 0.02 0.14 0.09 -0.04 1.64 1.84 2k6uA4 LEU 125 HG 0.03 0.17 -0.10 -0.04 1.64 1.69 2k6uA4 LEU 125 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 2k6uA4 LEU 125 HD23 0.02 -0.04 0.01 -0.04 0.89 0.84 2k6uA4 LEU 126 H 0.02 0.25 -0.24 -0.55 8.37 7.86 2k6uA4 LEU 126 HA 0.03 0.02 0.43 -0.75 4.35 4.08 2k6uA4 LEU 126 HB2 0.02 -0.06 0.15 -0.04 1.64 1.71 2k6uA4 LEU 126 HB3 0.02 -0.01 0.45 -0.04 1.64 2.06 2k6uA4 LEU 126 HG 0.02 0.14 -0.24 -0.04 1.64 1.52 2k6uA4 LEU 126 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.81 2k6uA4 LEU 126 HD23 0.01 -0.04 0.05 -0.04 0.89 0.87 2k6uA4 THR 127 H 0.02 0.53 -0.15 -0.55 8.28 8.13 2k6uA4 THR 127 HA 0.03 0.03 0.36 -0.75 4.39 4.05 2k6uA4 THR 127 HB 0.01 -0.07 0.09 -0.04 4.32 4.31 2k6uA4 THR 127 HG23 0.01 0.01 -0.00 -0.04 1.22 1.20 2k6uA4 LEU 128 H 0.04 0.12 -0.72 -0.55 8.37 7.26 2k6uA4 LEU 128 HA 0.04 0.09 0.48 -0.75 4.35 4.20 2k6uA4 LEU 128 HB2 0.01 0.12 0.15 -0.04 1.64 1.87 2k6uA4 LEU 128 HB3 -0.07 -0.09 -0.04 -0.04 1.64 1.40 2k6uA4 LEU 128 HG -0.05 0.08 -0.05 -0.04 1.64 1.58 2k6uA4 LEU 128 HD13 -0.05 -0.04 -0.03 -0.04 0.93 0.77 2k6uA4 LEU 128 HD23 -0.30 -0.03 0.01 -0.04 0.89 0.52 2k6uA4 CYS 129 H 0.12 0.35 -0.09 -0.55 8.50 8.33 2k6uA4 CYS 129 HA 0.20 -0.02 0.34 -0.75 4.58 4.34 2k6uA4 CYS 129 HB2 0.07 -0.04 0.14 -0.04 2.97 3.10 2k6uA4 CYS 129 HB3 0.06 0.22 0.10 -0.04 2.97 3.31 2k6uA4 PRO 130 HA 0.01 -0.05 0.31 -0.51 4.44 4.21 2k6uA4 PRO 130 HB2 0.06 0.08 -0.04 -0.04 2.28 2.34 2k6uA4 PRO 130 HB3 0.03 -0.07 0.11 -0.04 2.02 2.04 2k6uA4 PRO 130 HG2 0.04 0.11 0.01 -0.04 2.03 2.16 2k6uA4 PRO 130 HG3 0.03 -0.08 0.03 -0.04 2.03 1.97 2k6uA4 PRO 130 HD2 0.08 0.24 -1.02 -0.04 3.68 2.94 2k6uA4 PRO 130 HD3 0.05 0.08 -0.06 -0.04 3.65 3.67 2k6uA4 TYR 131 H 0.28 0.52 -0.84 -0.55 8.29 7.71 2k6uA4 TYR 131 HA 0.00 0.04 0.59 -0.75 4.56 4.44 2k6uA4 TYR 131 HB2 0.00 -0.11 0.06 -0.04 3.06 2.98 2k6uA4 TYR 131 HB3 0.00 0.14 0.08 -0.04 2.98 3.17 2k6uA4 TYR 131 HD2 0.01 0.13 -0.35 -0.04 7.15 6.90 2k6uA4 TYR 131 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.70 2k6uA4 GLY 132 H -0.70 0.59 0.04 -0.55 8.43 7.81 2k6uA4 GLY 132 HA2 -0.27 0.15 0.39 -0.51 4.01 3.77 2k6uA4 GLY 132 HA3 -0.68 -0.03 0.15 -0.51 4.01 2.95