============================================================================= 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 -7.323 -3.444 3.229 -99.200 -91.000 TYR 26 0.840 7.275 -3.811 5.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6uA7 ALA 106 HA -0.02 -0.09 0.18 -0.75 4.34 3.66 2k6uA7 ALA 106 HB3 -0.01 -0.01 0.02 -0.04 1.41 1.37 2k6uA7 ALA 107 H -0.04 0.12 0.09 -0.55 8.40 8.02 2k6uA7 ALA 107 HA -0.04 0.20 0.92 -0.75 4.34 4.67 2k6uA7 ALA 107 HB3 -0.04 0.00 0.01 -0.04 1.41 1.34 2k6uA7 ALA 108 H -0.07 0.25 0.13 -0.55 8.40 8.17 2k6uA7 ALA 108 HA -0.21 0.14 0.81 -0.75 4.34 4.33 2k6uA7 ALA 108 HB3 -0.22 0.03 -0.15 -0.04 1.41 1.02 2k6uA7 THR 109 H -0.23 0.17 0.08 -0.55 8.28 7.75 2k6uA7 THR 109 HA -0.05 0.04 0.54 -0.75 4.39 4.17 2k6uA7 THR 109 HB -0.01 0.01 0.08 -0.04 4.32 4.35 2k6uA7 THR 109 HG23 -0.05 0.01 0.03 -0.04 1.22 1.16 2k6uA7 ASN 110 H -0.03 0.23 0.24 -0.55 8.53 8.42 2k6uA7 ASN 110 HA -0.02 0.06 0.43 -0.75 4.76 4.47 2k6uA7 ASN 110 HB2 0.04 0.20 0.15 -0.04 2.88 3.24 2k6uA7 ASN 110 HB3 0.01 -0.09 0.04 -0.04 2.79 2.71 2k6uA7 ASN 110 HD21 -0.01 -0.01 0.03 -0.04 7.03 7.00 2k6uA7 ASN 110 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 2k6uA7 PRO 111 HA 0.05 0.17 0.28 -0.51 4.44 4.43 2k6uA7 PRO 111 HB2 -0.05 -0.40 0.29 -0.04 2.28 2.08 2k6uA7 PRO 111 HB3 -0.02 0.18 0.14 -0.04 2.02 2.27 2k6uA7 PRO 111 HG2 -0.14 0.08 0.13 -0.04 2.03 2.05 2k6uA7 PRO 111 HG3 -0.06 0.13 0.10 -0.04 2.03 2.16 2k6uA7 PRO 111 HD2 -0.05 0.08 0.18 -0.04 3.68 3.85 2k6uA7 PRO 111 HD3 -0.04 0.14 0.23 -0.04 3.65 3.93 2k6uA7 ALA 112 H -0.00 0.20 0.10 -0.55 8.40 8.15 2k6uA7 ALA 112 HA 0.04 0.09 0.28 -0.75 4.34 3.99 2k6uA7 ALA 112 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 2k6uA7 ARG 113 H 0.02 -0.00 -0.66 -0.55 8.46 7.27 2k6uA7 ARG 113 HA 0.01 0.07 0.37 -0.75 4.34 4.05 2k6uA7 ARG 113 HB2 0.03 -0.05 -0.03 -0.04 1.90 1.81 2k6uA7 ARG 113 HB3 0.04 0.06 -0.05 -0.04 1.80 1.81 2k6uA7 ARG 113 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 2k6uA7 ARG 113 HG3 0.01 0.03 -0.01 -0.04 1.67 1.66 2k6uA7 ARG 113 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.19 2k6uA7 ARG 113 HD3 0.00 -0.12 -0.09 -0.04 3.22 2.98 2k6uA7 TYR 114 H 0.15 0.51 -0.03 -0.55 8.29 8.37 2k6uA7 TYR 114 HA -0.00 -0.08 0.56 -0.75 4.56 4.29 2k6uA7 TYR 114 HB2 -0.01 0.17 0.26 -0.04 3.06 3.44 2k6uA7 TYR 114 HB3 -0.01 0.26 0.25 -0.04 2.98 3.44 2k6uA7 TYR 114 HD2 -0.00 -0.01 -0.02 -0.04 7.15 7.08 2k6uA7 TYR 114 HE2 0.00 -0.09 -0.00 -0.04 6.85 6.72 2k6uA7 CYS 115 H 0.08 0.56 -0.27 -0.55 8.50 8.33 2k6uA7 CYS 115 HA -0.17 0.25 0.06 -0.75 4.58 3.97 2k6uA7 CYS 115 HB2 0.03 -0.01 -0.10 -0.04 2.97 2.85 2k6uA7 CYS 115 HB3 0.01 -0.04 -0.09 -0.04 2.97 2.81 2k6uA7 CYS 116 H -0.04 0.25 -0.61 -0.55 8.50 7.55 2k6uA7 CYS 116 HA -0.04 0.11 0.73 -0.75 4.58 4.62 2k6uA7 CYS 116 HB2 -0.01 -0.02 0.03 -0.04 2.97 2.93 2k6uA7 CYS 116 HB3 -0.01 0.05 0.12 -0.04 2.97 3.09 2k6uA7 LEU 117 H -0.09 0.26 -0.09 -0.55 8.37 7.90 2k6uA7 LEU 117 HA -0.04 0.10 0.62 -0.75 4.35 4.27 2k6uA7 LEU 117 HB2 -0.06 -0.04 0.32 -0.04 1.64 1.82 2k6uA7 LEU 117 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.65 2k6uA7 LEU 117 HG -0.01 0.16 0.07 -0.04 1.64 1.82 2k6uA7 LEU 117 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2k6uA7 LEU 117 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 2k6uA7 SER 118 H -0.19 0.16 0.20 -0.55 8.46 8.08 2k6uA7 SER 118 HA -0.09 0.06 0.47 -0.75 4.49 4.18 2k6uA7 SER 118 HB2 -0.34 0.10 0.12 -0.04 3.95 3.78 2k6uA7 SER 118 HB3 -0.09 -0.04 0.08 -0.04 3.93 3.83 2k6uA7 GLY 119 H -0.35 0.29 -0.22 -0.55 8.43 7.60 2k6uA7 GLY 119 HA2 -0.13 0.19 0.11 -0.51 4.01 3.67 2k6uA7 GLY 119 HA3 -0.13 0.12 0.82 -0.51 4.01 4.31 2k6uA7 CYS 120 H -0.06 0.21 0.06 -0.55 8.50 8.16 2k6uA7 CYS 120 HA 0.03 -0.02 0.48 -0.75 4.58 4.32 2k6uA7 CYS 120 HB2 -0.02 0.06 -0.19 -0.04 2.97 2.77 2k6uA7 CYS 120 HB3 0.04 0.02 -0.12 -0.04 2.97 2.87 2k6uA7 THR 121 H 0.06 0.08 0.08 -0.55 8.28 7.95 2k6uA7 THR 121 HA 0.02 0.27 0.63 -0.75 4.39 4.54 2k6uA7 THR 121 HB 0.02 0.02 0.21 -0.04 4.32 4.52 2k6uA7 THR 121 HG23 0.03 0.06 0.01 -0.04 1.22 1.27 2k6uA7 GLN 122 H 0.02 0.21 0.17 -0.55 8.47 8.32 2k6uA7 GLN 122 HA 0.02 0.18 0.44 -0.75 4.36 4.25 2k6uA7 GLN 122 HB2 0.01 0.06 0.13 -0.04 2.15 2.31 2k6uA7 GLN 122 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 2k6uA7 GLN 122 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 2k6uA7 GLN 122 HG3 0.01 0.04 0.06 -0.04 2.39 2.47 2k6uA7 GLN 122 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2k6uA7 GLN 122 HE22 0.01 0.02 -0.00 -0.04 7.69 7.67 2k6uA7 GLN 123 H 0.03 0.05 -0.17 -0.55 8.47 7.83 2k6uA7 GLN 123 HA 0.02 0.17 0.52 -0.75 4.36 4.32 2k6uA7 GLN 123 HB2 0.03 -0.06 0.07 -0.04 2.15 2.15 2k6uA7 GLN 123 HB3 0.02 0.10 -0.02 -0.04 2.02 2.08 2k6uA7 GLN 123 HG2 0.02 -0.09 0.04 -0.04 2.40 2.32 2k6uA7 GLN 123 HG3 0.02 0.07 0.01 -0.04 2.39 2.45 2k6uA7 GLN 123 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 2k6uA7 GLN 123 HE22 0.01 0.02 -0.01 -0.04 7.69 7.68 2k6uA7 ASP 124 H 0.05 0.01 -0.21 -0.55 8.40 7.71 2k6uA7 ASP 124 HA 0.05 0.13 0.29 -0.75 4.63 4.35 2k6uA7 ASP 124 HB2 0.11 -0.02 0.01 -0.04 2.71 2.77 2k6uA7 ASP 124 HB3 0.16 0.09 0.01 -0.04 2.70 2.92 2k6uA7 LEU 125 H 0.05 0.06 -0.84 -0.55 8.37 7.08 2k6uA7 LEU 125 HA 0.06 0.14 0.55 -0.75 4.35 4.34 2k6uA7 LEU 125 HB2 0.04 0.04 -0.08 -0.04 1.64 1.60 2k6uA7 LEU 125 HB3 0.04 0.02 0.06 -0.04 1.64 1.71 2k6uA7 LEU 125 HG 0.03 0.05 -0.30 -0.04 1.64 1.37 2k6uA7 LEU 125 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 2k6uA7 LEU 125 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.79 2k6uA7 LEU 126 H 0.03 0.43 -0.07 -0.55 8.37 8.21 2k6uA7 LEU 126 HA 0.02 0.01 0.41 -0.75 4.35 4.03 2k6uA7 LEU 126 HB2 0.02 0.14 0.35 -0.04 1.64 2.11 2k6uA7 LEU 126 HB3 0.02 0.08 0.14 -0.04 1.64 1.84 2k6uA7 LEU 126 HG 0.01 -0.02 0.08 -0.04 1.64 1.67 2k6uA7 LEU 126 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.88 2k6uA7 LEU 126 HD23 0.01 0.00 -0.12 -0.04 0.89 0.75 2k6uA7 THR 127 H 0.03 0.34 -0.38 -0.55 8.28 7.72 2k6uA7 THR 127 HA 0.03 0.09 0.48 -0.75 4.39 4.24 2k6uA7 THR 127 HB 0.01 -0.04 0.03 -0.04 4.32 4.28 2k6uA7 THR 127 HG23 0.02 0.02 -0.13 -0.04 1.22 1.09 2k6uA7 LEU 128 H 0.06 0.13 -0.60 -0.55 8.37 7.41 2k6uA7 LEU 128 HA 0.11 0.12 0.73 -0.75 4.35 4.55 2k6uA7 LEU 128 HB2 0.09 0.01 0.18 -0.04 1.64 1.88 2k6uA7 LEU 128 HB3 0.16 -0.12 0.20 -0.04 1.64 1.84 2k6uA7 LEU 128 HG 0.05 0.05 -0.05 -0.04 1.64 1.65 2k6uA7 LEU 128 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.91 2k6uA7 LEU 128 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 2k6uA7 CYS 129 H 0.06 0.11 -0.91 -0.55 8.50 7.21 2k6uA7 CYS 129 HA 0.01 -0.04 0.28 -0.75 4.58 4.08 2k6uA7 CYS 129 HB2 0.03 0.13 0.05 -0.04 2.97 3.13 2k6uA7 CYS 129 HB3 0.00 -0.04 -0.05 -0.04 2.97 2.84 2k6uA7 PRO 130 HA -0.32 -0.07 0.36 -0.51 4.44 3.91 2k6uA7 PRO 130 HB2 -0.06 0.06 0.17 -0.04 2.28 2.42 2k6uA7 PRO 130 HB3 -0.11 -0.03 0.11 -0.04 2.02 1.95 2k6uA7 PRO 130 HG2 -0.05 0.04 0.09 -0.04 2.03 2.07 2k6uA7 PRO 130 HG3 -0.08 0.02 0.11 -0.04 2.03 2.03 2k6uA7 PRO 130 HD2 -0.03 0.12 0.17 -0.04 3.68 3.90 2k6uA7 PRO 130 HD3 -0.05 0.11 0.17 -0.04 3.65 3.83 2k6uA7 TYR 131 H -0.82 0.17 0.24 -0.55 8.29 7.32 2k6uA7 TYR 131 HA 0.00 0.17 0.63 -0.75 4.56 4.60 2k6uA7 TYR 131 HB2 0.00 -0.06 0.11 -0.04 3.06 3.07 2k6uA7 TYR 131 HB3 0.00 0.10 0.13 -0.04 2.98 3.17 2k6uA7 TYR 131 HD2 0.01 0.18 -0.05 -0.04 7.15 7.24 2k6uA7 TYR 131 HE2 0.01 0.01 0.03 -0.04 6.85 6.86 2k6uA7 GLY 132 H -0.30 -0.06 -0.32 -0.55 8.43 7.21 2k6uA7 GLY 132 HA2 0.01 0.20 0.38 -0.51 4.01 4.10 2k6uA7 GLY 132 HA3 0.02 0.03 0.12 -0.51 4.01 3.67