============================================================================= 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 -6.693 -3.180 3.508 -99.200 -91.000 TYR 26 0.840 4.663 -1.859 8.540 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6uA12 ALA 106 HA -0.04 -0.08 0.16 -0.75 4.34 3.62 2k6uA12 ALA 106 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.39 2k6uA12 ALA 107 H -0.10 0.16 0.01 -0.55 8.40 7.92 2k6uA12 ALA 107 HA -0.09 0.15 0.82 -0.75 4.34 4.46 2k6uA12 ALA 107 HB3 -0.04 0.01 0.01 -0.04 1.41 1.35 2k6uA12 ALA 108 H -0.16 0.26 -0.04 -0.55 8.40 7.91 2k6uA12 ALA 108 HA -0.52 0.13 0.90 -0.75 4.34 4.11 2k6uA12 ALA 108 HB3 -0.33 0.02 -0.08 -0.04 1.41 0.98 2k6uA12 THR 109 H -0.09 0.16 0.07 -0.55 8.28 7.87 2k6uA12 THR 109 HA -0.05 0.13 0.56 -0.75 4.39 4.28 2k6uA12 THR 109 HB -0.01 0.03 0.03 -0.04 4.32 4.33 2k6uA12 THR 109 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 2k6uA12 ASN 110 H -0.01 0.10 0.09 -0.55 8.53 8.17 2k6uA12 ASN 110 HA -0.05 0.27 0.65 -0.75 4.76 4.87 2k6uA12 ASN 110 HB2 0.01 -0.10 -0.03 -0.04 2.88 2.72 2k6uA12 ASN 110 HB3 -0.01 -0.03 0.01 -0.04 2.79 2.72 2k6uA12 ASN 110 HD21 0.00 -0.15 -0.31 -0.04 7.03 6.53 2k6uA12 ASN 110 HD22 -0.01 0.06 -0.15 -0.04 7.74 7.60 2k6uA12 PRO 111 HA -0.04 0.17 0.30 -0.51 4.44 4.36 2k6uA12 PRO 111 HB2 -0.07 -0.36 0.27 -0.04 2.28 2.08 2k6uA12 PRO 111 HB3 -0.16 0.19 0.12 -0.04 2.02 2.13 2k6uA12 PRO 111 HG2 -0.20 0.10 0.10 -0.04 2.03 1.99 2k6uA12 PRO 111 HG3 -0.36 0.12 0.05 -0.04 2.03 1.79 2k6uA12 PRO 111 HD2 -0.07 0.08 0.16 -0.04 3.68 3.81 2k6uA12 PRO 111 HD3 -0.11 0.22 0.18 -0.04 3.65 3.89 2k6uA12 ALA 112 H -0.02 0.25 0.09 -0.55 8.40 8.17 2k6uA12 ALA 112 HA 0.00 0.10 0.32 -0.75 4.34 4.00 2k6uA12 ALA 112 HB3 -0.00 0.04 0.05 -0.04 1.41 1.46 2k6uA12 ARG 113 H 0.01 0.04 -0.60 -0.55 8.46 7.35 2k6uA12 ARG 113 HA 0.01 0.09 0.33 -0.75 4.34 4.01 2k6uA12 ARG 113 HB2 0.02 -0.08 -0.09 -0.04 1.90 1.71 2k6uA12 ARG 113 HB3 0.03 0.04 -0.08 -0.04 1.80 1.75 2k6uA12 ARG 113 HG2 0.01 0.03 -0.03 -0.04 1.67 1.63 2k6uA12 ARG 113 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 2k6uA12 ARG 113 HD2 0.00 0.06 -0.04 -0.04 3.22 3.20 2k6uA12 ARG 113 HD3 0.00 -0.07 -0.10 -0.04 3.22 3.01 2k6uA12 TYR 114 H 0.12 0.53 -0.08 -0.55 8.29 8.32 2k6uA12 TYR 114 HA -0.02 -0.03 0.57 -0.75 4.56 4.33 2k6uA12 TYR 114 HB2 -0.03 -0.23 0.24 -0.04 3.06 3.01 2k6uA12 TYR 114 HB3 -0.04 0.38 0.31 -0.04 2.98 3.60 2k6uA12 TYR 114 HD2 -0.02 -0.03 -0.01 -0.04 7.15 7.05 2k6uA12 TYR 114 HE2 -0.01 -0.08 0.06 -0.04 6.85 6.78 2k6uA12 CYS 115 H 0.03 0.48 -0.33 -0.55 8.50 8.13 2k6uA12 CYS 115 HA -0.21 0.00 0.24 -0.75 4.58 3.86 2k6uA12 CYS 115 HB2 0.00 -0.03 -0.06 -0.04 2.97 2.84 2k6uA12 CYS 115 HB3 -0.03 0.01 -0.07 -0.04 2.97 2.84 2k6uA12 CYS 116 H -0.06 0.34 -0.35 -0.55 8.50 7.87 2k6uA12 CYS 116 HA -0.06 0.15 0.77 -0.75 4.58 4.69 2k6uA12 CYS 116 HB2 -0.03 -0.04 0.00 -0.04 2.97 2.86 2k6uA12 CYS 116 HB3 -0.03 0.04 0.05 -0.04 2.97 2.99 2k6uA12 LEU 117 H -0.10 0.13 -0.21 -0.55 8.37 7.65 2k6uA12 LEU 117 HA -0.05 0.11 0.58 -0.75 4.35 4.24 2k6uA12 LEU 117 HB2 -0.06 -0.04 0.31 -0.04 1.64 1.80 2k6uA12 LEU 117 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.67 2k6uA12 LEU 117 HG -0.01 0.20 0.10 -0.04 1.64 1.88 2k6uA12 LEU 117 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 2k6uA12 LEU 117 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 2k6uA12 SER 118 H -0.17 0.13 0.17 -0.55 8.46 8.04 2k6uA12 SER 118 HA -0.08 0.11 0.59 -0.75 4.49 4.36 2k6uA12 SER 118 HB2 -0.03 -0.06 0.12 -0.04 3.95 3.94 2k6uA12 SER 118 HB3 -0.18 0.07 0.17 -0.04 3.93 3.95 2k6uA12 GLY 119 H -0.42 0.23 -0.05 -0.55 8.43 7.64 2k6uA12 GLY 119 HA2 -0.18 0.17 0.21 -0.51 4.01 3.70 2k6uA12 GLY 119 HA3 -0.14 0.17 0.81 -0.51 4.01 4.33 2k6uA12 CYS 120 H -0.10 0.27 0.09 -0.55 8.50 8.21 2k6uA12 CYS 120 HA 0.03 0.08 0.75 -0.75 4.58 4.67 2k6uA12 CYS 120 HB2 0.12 -0.04 -0.20 -0.04 2.97 2.81 2k6uA12 CYS 120 HB3 -0.02 0.09 -0.28 -0.04 2.97 2.72 2k6uA12 THR 121 H 0.05 0.14 0.09 -0.55 8.28 8.01 2k6uA12 THR 121 HA 0.01 0.22 0.48 -0.75 4.39 4.35 2k6uA12 THR 121 HB 0.02 0.02 0.20 -0.04 4.32 4.52 2k6uA12 THR 121 HG23 0.02 0.06 0.04 -0.04 1.22 1.31 2k6uA12 GLN 122 H 0.02 0.23 0.18 -0.55 8.47 8.35 2k6uA12 GLN 122 HA 0.02 0.18 0.41 -0.75 4.36 4.21 2k6uA12 GLN 122 HB2 0.01 0.06 0.16 -0.04 2.15 2.34 2k6uA12 GLN 122 HB3 0.01 -0.01 0.08 -0.04 2.02 2.06 2k6uA12 GLN 122 HG2 0.02 -0.02 -0.02 -0.04 2.40 2.34 2k6uA12 GLN 122 HG3 0.01 0.05 0.07 -0.04 2.39 2.48 2k6uA12 GLN 122 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 2k6uA12 GLN 122 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2k6uA12 GLN 123 H 0.03 0.06 -0.27 -0.55 8.47 7.74 2k6uA12 GLN 123 HA 0.03 0.18 0.60 -0.75 4.36 4.41 2k6uA12 GLN 123 HB2 0.03 -0.02 0.03 -0.04 2.15 2.15 2k6uA12 GLN 123 HB3 0.02 0.09 0.02 -0.04 2.02 2.10 2k6uA12 GLN 123 HG2 0.02 0.07 0.00 -0.04 2.40 2.44 2k6uA12 GLN 123 HG3 0.02 -0.09 0.01 -0.04 2.39 2.28 2k6uA12 GLN 123 HE21 0.01 -0.02 0.00 -0.04 6.97 6.92 2k6uA12 GLN 123 HE22 0.01 0.04 0.00 -0.04 7.69 7.71 2k6uA12 ASP 124 H 0.05 0.05 -0.34 -0.55 8.40 7.62 2k6uA12 ASP 124 HA 0.05 0.14 0.45 -0.75 4.63 4.53 2k6uA12 ASP 124 HB2 0.11 -0.03 0.03 -0.04 2.71 2.78 2k6uA12 ASP 124 HB3 0.23 0.11 0.06 -0.04 2.70 3.06 2k6uA12 LEU 125 H 0.05 0.16 -0.55 -0.55 8.37 7.48 2k6uA12 LEU 125 HA 0.05 0.15 0.59 -0.75 4.35 4.39 2k6uA12 LEU 125 HB2 0.03 0.04 -0.07 -0.04 1.64 1.60 2k6uA12 LEU 125 HB3 0.03 0.08 0.06 -0.04 1.64 1.77 2k6uA12 LEU 125 HG 0.03 0.08 -0.34 -0.04 1.64 1.37 2k6uA12 LEU 125 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 2k6uA12 LEU 125 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.80 2k6uA12 LEU 126 H 0.04 0.32 -0.19 -0.55 8.37 7.99 2k6uA12 LEU 126 HA 0.04 0.05 0.42 -0.75 4.35 4.11 2k6uA12 LEU 126 HB2 0.03 -0.00 0.29 -0.04 1.64 1.92 2k6uA12 LEU 126 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.61 2k6uA12 LEU 126 HG 0.02 0.19 0.12 -0.04 1.64 1.93 2k6uA12 LEU 126 HD13 0.02 -0.05 -0.02 -0.04 0.93 0.83 2k6uA12 LEU 126 HD23 0.02 -0.01 0.04 -0.04 0.89 0.91 2k6uA12 THR 127 H 0.05 0.31 -0.48 -0.55 8.28 7.61 2k6uA12 THR 127 HA 0.08 0.04 0.40 -0.75 4.39 4.16 2k6uA12 THR 127 HB 0.05 -0.00 -0.10 -0.04 4.32 4.22 2k6uA12 THR 127 HG23 0.03 0.01 0.01 -0.04 1.22 1.22 2k6uA12 LEU 128 H 0.08 0.09 -0.78 -0.55 8.37 7.21 2k6uA12 LEU 128 HA 0.08 0.04 0.46 -0.75 4.35 4.17 2k6uA12 LEU 128 HB2 0.05 0.05 0.12 -0.04 1.64 1.82 2k6uA12 LEU 128 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.63 2k6uA12 LEU 128 HG -0.00 0.19 0.00 -0.04 1.64 1.79 2k6uA12 LEU 128 HD13 0.03 -0.05 -0.08 -0.04 0.93 0.79 2k6uA12 LEU 128 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.47 2k6uA12 CYS 129 H 0.15 0.23 -0.75 -0.55 8.50 7.58 2k6uA12 CYS 129 HA 0.08 -0.07 0.32 -0.75 4.58 4.16 2k6uA12 CYS 129 HB2 0.04 -0.09 0.16 -0.04 2.97 3.05 2k6uA12 CYS 129 HB3 0.05 0.11 0.14 -0.04 2.97 3.23 2k6uA12 PRO 130 HA -0.06 0.05 0.40 -0.51 4.44 4.33 2k6uA12 PRO 130 HB2 -0.37 -0.36 0.25 -0.04 2.28 1.76 2k6uA12 PRO 130 HB3 -0.18 0.04 0.11 -0.04 2.02 1.94 2k6uA12 PRO 130 HG2 -1.41 0.05 -0.02 -0.04 2.03 0.61 2k6uA12 PRO 130 HG3 -0.35 0.02 0.05 -0.04 2.03 1.71 2k6uA12 PRO 130 HD2 0.06 0.25 -0.25 -0.04 3.68 3.70 2k6uA12 PRO 130 HD3 -0.07 0.07 0.07 -0.04 3.65 3.69 2k6uA12 TYR 131 H -0.37 0.11 0.10 -0.55 8.29 7.58 2k6uA12 TYR 131 HA 0.00 -0.02 0.33 -0.75 4.56 4.12 2k6uA12 TYR 131 HB2 0.01 0.24 0.04 -0.04 3.06 3.31 2k6uA12 TYR 131 HB3 0.01 -0.07 0.14 -0.04 2.98 3.01 2k6uA12 TYR 131 HD2 0.01 0.29 -0.37 -0.04 7.15 7.04 2k6uA12 TYR 131 HE2 0.00 0.04 -0.03 -0.04 6.85 6.82 2k6uA12 GLY 132 H 0.04 -0.04 -1.00 -0.55 8.43 6.88 2k6uA12 GLY 132 HA2 0.04 0.06 0.23 -0.51 4.01 3.82 2k6uA12 GLY 132 HA3 0.06 0.12 0.16 -0.51 4.01 3.85