============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TRP 1 1.040 16.125 3.597 -11.979 -99.200 -91.000 TRP6 1 1.020 17.727 2.579 -13.380 -99.200 -91.000 HIS 5 0.900 20.454 3.677 -5.730 -99.200 -91.000 TRP 9 1.040 10.431 -1.967 -6.735 -99.200 -91.000 TRP6 9 1.020 8.349 -2.109 -7.832 -99.200 -91.000 HIS 13 0.900 11.106 -8.229 4.586 -99.200 -91.000 TRP 17 1.040 1.919 -4.976 -2.144 -99.200 -91.000 TRP6 17 1.020 0.954 -3.687 -3.867 -99.200 -91.000 HIS 21 0.900 -7.623 -11.521 4.122 -99.200 -91.000 TRP 25 1.040 -7.724 -2.781 -3.815 -99.200 -91.000 TRP6 25 1.020 -6.619 -1.025 -4.937 -99.200 -91.000 HIS 29 0.900 -18.155 -2.948 -5.083 -99.200 -91.000 TRP 33 1.040 -13.933 5.764 -7.829 -99.200 -91.000 TRP6 33 1.020 -12.781 7.492 -6.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA6 TRP 57 H 0.15 0.13 0.13 -0.55 7.97 7.83 2kkgA6 TRP 57 HA -0.10 -0.06 0.16 -0.75 4.62 3.87 2kkgA6 TRP 57 HB2 -0.09 0.01 0.04 -0.04 3.23 3.15 2kkgA6 TRP 57 HB3 -0.13 0.03 -0.07 -0.04 3.23 3.02 2kkgA6 TRP 57 HD1 -0.13 0.03 -0.03 -0.04 7.22 7.04 2kkgA6 TRP 57 HE1 -0.17 0.04 -0.05 -0.04 10.20 9.98 2kkgA6 TRP 57 HE3 -0.07 0.01 0.04 -0.04 7.59 7.52 2kkgA6 TRP 57 HZ2 -0.11 0.04 -0.03 -0.04 7.44 7.31 2kkgA6 TRP 57 HZ3 -0.05 0.00 0.01 -0.04 7.13 7.05 2kkgA6 TRP 57 HH2 -0.05 0.01 -0.00 -0.04 7.19 7.11 2kkgA6 GLY 58 H -0.96 0.14 0.10 -0.55 8.43 7.16 2kkgA6 GLY 58 HA2 -0.49 0.04 0.31 -0.51 4.01 3.37 2kkgA6 GLY 58 HA3 -0.46 0.12 0.50 -0.51 4.01 3.65 2kkgA6 GLN 59 H -0.95 -0.02 0.10 -0.55 8.47 7.05 2kkgA6 GLN 59 HA -0.36 0.09 0.46 -0.75 4.36 3.80 2kkgA6 GLN 59 HB2 -0.28 0.09 0.09 -0.04 2.15 2.01 2kkgA6 GLN 59 HB3 -0.48 -0.04 0.09 -0.04 2.02 1.55 2kkgA6 GLN 59 HG2 -1.70 -0.20 0.06 -0.04 2.40 0.51 2kkgA6 GLN 59 HG3 -0.52 0.20 -0.21 -0.04 2.39 1.82 2kkgA6 GLN 59 HE21 -0.18 0.10 -0.02 -0.04 6.97 6.83 2kkgA6 GLN 59 HE22 -0.15 -0.01 -0.01 -0.04 7.69 7.48 2kkgA6 PRO 60 HA 0.10 0.12 0.37 -0.51 4.44 4.51 2kkgA6 PRO 60 HB2 0.12 -0.07 -0.07 -0.04 2.28 2.21 2kkgA6 PRO 60 HB3 0.35 0.03 0.05 -0.04 2.02 2.41 2kkgA6 PRO 60 HG2 0.06 0.10 0.04 -0.04 2.03 2.20 2kkgA6 PRO 60 HG3 0.17 -0.00 0.11 -0.04 2.03 2.26 2kkgA6 PRO 60 HD2 -0.02 0.10 0.21 -0.04 3.68 3.92 2kkgA6 PRO 60 HD3 0.30 0.13 0.19 -0.04 3.65 4.23 2kkgA6 HIS 61 H 0.19 0.12 0.18 -0.55 8.41 8.35 2kkgA6 HIS 61 HA 0.11 0.21 0.74 -0.75 4.63 4.93 2kkgA6 HIS 61 HB2 0.16 0.03 0.06 -0.04 3.26 3.47 2kkgA6 HIS 61 HB3 0.08 -0.02 0.07 -0.04 3.20 3.29 2kkgA6 HIS 61 HD2 0.11 0.03 0.15 -0.04 6.97 7.22 2kkgA6 HIS 61 HE1 0.03 -0.01 -0.00 -0.04 7.75 7.72 2kkgA6 GLY 62 H 0.09 -0.11 0.09 -0.55 8.43 7.97 2kkgA6 GLY 62 HA2 -0.03 0.26 0.93 -0.51 4.01 4.65 2kkgA6 GLY 62 HA3 -0.04 0.03 0.28 -0.51 4.01 3.77 2kkgA6 GLY 63 H 0.04 0.01 0.04 -0.55 8.43 7.98 2kkgA6 GLY 63 HA2 0.00 0.04 0.44 -0.51 4.01 3.98 2kkgA6 GLY 63 HA3 -0.03 0.09 0.37 -0.51 4.01 3.93 2kkgA6 GLY 64 H 0.06 0.10 0.08 -0.55 8.43 8.12 2kkgA6 GLY 64 HA2 0.05 0.02 0.36 -0.51 4.01 3.93 2kkgA6 GLY 64 HA3 -0.14 0.14 0.36 -0.51 4.01 3.86 2kkgA6 TRP 65 H -0.59 -0.00 0.10 -0.55 7.97 6.93 2kkgA6 TRP 65 HA -0.08 0.20 0.72 -0.75 4.62 4.71 2kkgA6 TRP 65 HB2 -0.11 0.05 0.04 -0.04 3.23 3.17 2kkgA6 TRP 65 HB3 -0.07 0.09 -0.00 -0.04 3.23 3.21 2kkgA6 TRP 65 HD1 -0.09 -0.09 -0.41 -0.04 7.22 6.59 2kkgA6 TRP 65 HE1 -0.11 0.00 0.04 -0.04 10.20 10.09 2kkgA6 TRP 65 HE3 -0.17 0.06 0.05 -0.04 7.59 7.49 2kkgA6 TRP 65 HZ2 -0.09 0.01 0.01 -0.04 7.44 7.32 2kkgA6 TRP 65 HZ3 -0.15 0.02 0.01 -0.04 7.13 6.97 2kkgA6 TRP 65 HH2 -0.08 0.02 0.01 -0.04 7.19 7.09 2kkgA6 GLY 66 H -0.71 0.04 0.21 -0.55 8.43 7.42 2kkgA6 GLY 66 HA2 -0.31 0.27 0.91 -0.51 4.01 4.38 2kkgA6 GLY 66 HA3 -0.42 -0.00 0.32 -0.51 4.01 3.40 2kkgA6 GLN 67 H -1.21 -0.21 0.12 -0.55 8.47 6.61 2kkgA6 GLN 67 HA -0.73 0.06 0.39 -0.75 4.36 3.33 2kkgA6 GLN 67 HB2 -0.36 0.13 0.11 -0.04 2.15 1.99 2kkgA6 GLN 67 HB3 -0.88 -0.08 0.15 -0.04 2.02 1.17 2kkgA6 GLN 67 HG2 -0.60 -0.31 0.04 -0.04 2.40 1.49 2kkgA6 GLN 67 HG3 -0.30 0.25 -0.27 -0.04 2.39 2.04 2kkgA6 GLN 67 HE21 -0.87 -0.14 0.10 -0.04 6.97 6.02 2kkgA6 GLN 67 HE22 -0.16 0.05 0.05 -0.04 7.69 7.60 2kkgA6 PRO 68 HA 0.04 0.14 0.37 -0.51 4.44 4.47 2kkgA6 PRO 68 HB2 0.09 -0.34 -0.28 -0.04 2.28 1.71 2kkgA6 PRO 68 HB3 0.33 -0.03 -0.24 -0.04 2.02 2.03 2kkgA6 PRO 68 HG2 0.05 -0.00 0.06 -0.04 2.03 2.10 2kkgA6 PRO 68 HG3 0.22 0.12 0.18 -0.04 2.03 2.50 2kkgA6 PRO 68 HD2 -0.09 0.05 0.22 -0.04 3.68 3.81 2kkgA6 PRO 68 HD3 0.18 0.08 0.18 -0.04 3.65 4.05 2kkgA6 HIS 69 H 0.09 0.12 0.15 -0.55 8.41 8.23 2kkgA6 HIS 69 HA -0.06 0.21 0.74 -0.75 4.63 4.77 2kkgA6 HIS 69 HB2 -0.05 0.06 0.02 -0.04 3.26 3.26 2kkgA6 HIS 69 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.16 2kkgA6 HIS 69 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2kkgA6 HIS 69 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.68 2kkgA6 GLY 70 H 0.02 -0.04 0.04 -0.55 8.43 7.91 2kkgA6 GLY 70 HA2 -0.07 0.21 0.60 -0.51 4.01 4.24 2kkgA6 GLY 70 HA3 -0.13 0.03 0.32 -0.51 4.01 3.73 2kkgA6 GLY 71 H 0.02 0.07 -0.12 -0.55 8.43 7.85 2kkgA6 GLY 71 HA2 -0.02 0.09 0.31 -0.51 4.01 3.88 2kkgA6 GLY 71 HA3 -0.03 0.07 0.57 -0.51 4.01 4.11 2kkgA6 GLY 72 H -0.02 0.17 0.08 -0.55 8.43 8.11 2kkgA6 GLY 72 HA2 0.07 0.23 0.93 -0.51 4.01 4.73 2kkgA6 GLY 72 HA3 -0.18 0.04 0.34 -0.51 4.01 3.70 2kkgA6 TRP 73 H -0.62 0.01 0.08 -0.55 7.97 6.90 2kkgA6 TRP 73 HA -0.10 0.19 0.74 -0.75 4.62 4.70 2kkgA6 TRP 73 HB2 -0.12 0.03 0.08 -0.04 3.23 3.18 2kkgA6 TRP 73 HB3 -0.10 0.16 0.02 -0.04 3.23 3.27 2kkgA6 TRP 73 HD1 -0.12 -0.02 -0.40 -0.04 7.22 6.64 2kkgA6 TRP 73 HE1 -0.13 0.05 0.05 -0.04 10.20 10.13 2kkgA6 TRP 73 HE3 -0.17 0.07 0.05 -0.04 7.59 7.50 2kkgA6 TRP 73 HZ2 -0.08 0.02 0.01 -0.04 7.44 7.35 2kkgA6 TRP 73 HZ3 -0.15 0.02 -0.01 -0.04 7.13 6.95 2kkgA6 TRP 73 HH2 -0.04 0.02 -0.00 -0.04 7.19 7.12 2kkgA6 GLY 74 H -0.54 0.08 0.20 -0.55 8.43 7.62 2kkgA6 GLY 74 HA2 -0.25 0.28 0.92 -0.51 4.01 4.44 2kkgA6 GLY 74 HA3 -0.30 0.01 0.32 -0.51 4.01 3.53 2kkgA6 GLN 75 H -1.16 -0.21 0.08 -0.55 8.47 6.64 2kkgA6 GLN 75 HA -0.82 0.06 0.40 -0.75 4.36 3.24 2kkgA6 GLN 75 HB2 -0.39 0.12 0.11 -0.04 2.15 1.95 2kkgA6 GLN 75 HB3 -0.98 -0.08 0.15 -0.04 2.02 1.07 2kkgA6 GLN 75 HG2 -0.62 -0.33 0.05 -0.04 2.40 1.46 2kkgA6 GLN 75 HG3 -0.32 0.22 -0.27 -0.04 2.39 1.98 2kkgA6 GLN 75 HE21 -0.57 -0.18 0.11 -0.04 6.97 6.29 2kkgA6 GLN 75 HE22 -0.16 0.09 0.02 -0.04 7.69 7.61 2kkgA6 PRO 76 HA 0.04 0.12 0.34 -0.51 4.44 4.43 2kkgA6 PRO 76 HB2 0.10 -0.28 -0.22 -0.04 2.28 1.84 2kkgA6 PRO 76 HB3 0.35 -0.03 -0.23 -0.04 2.02 2.07 2kkgA6 PRO 76 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 2kkgA6 PRO 76 HG3 0.26 0.09 0.17 -0.04 2.03 2.51 2kkgA6 PRO 76 HD2 -0.12 0.05 0.22 -0.04 3.68 3.79 2kkgA6 PRO 76 HD3 0.08 0.08 0.18 -0.04 3.65 3.94 2kkgA6 HIS 77 H 0.10 0.11 0.15 -0.55 8.41 8.22 2kkgA6 HIS 77 HA -0.06 0.22 0.78 -0.75 4.63 4.83 2kkgA6 HIS 77 HB2 -0.05 0.05 0.02 -0.04 3.26 3.25 2kkgA6 HIS 77 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.18 2kkgA6 HIS 77 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.88 2kkgA6 HIS 77 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2kkgA6 GLY 78 H 0.03 -0.04 0.06 -0.55 8.43 7.93 2kkgA6 GLY 78 HA2 -0.08 0.21 0.60 -0.51 4.01 4.24 2kkgA6 GLY 78 HA3 -0.12 0.04 0.33 -0.51 4.01 3.74 2kkgA6 GLY 79 H 0.03 0.07 -0.10 -0.55 8.43 7.88 2kkgA6 GLY 79 HA2 -0.01 0.09 0.32 -0.51 4.01 3.89 2kkgA6 GLY 79 HA3 -0.00 0.07 0.57 -0.51 4.01 4.15 2kkgA6 GLY 80 H 0.02 0.17 0.08 -0.55 8.43 8.15 2kkgA6 GLY 80 HA2 0.10 0.22 0.94 -0.51 4.01 4.77 2kkgA6 GLY 80 HA3 -0.15 0.06 0.33 -0.51 4.01 3.74 2kkgA6 TRP 81 H -0.54 0.03 0.08 -0.55 7.97 7.00 2kkgA6 TRP 81 HA -0.04 0.19 0.75 -0.75 4.62 4.76 2kkgA6 TRP 81 HB2 -0.06 0.04 0.08 -0.04 3.23 3.25 2kkgA6 TRP 81 HB3 -0.06 0.15 0.02 -0.04 3.23 3.31 2kkgA6 TRP 81 HD1 -0.08 -0.02 -0.38 -0.04 7.22 6.71 2kkgA6 TRP 81 HE1 -0.09 0.06 0.07 -0.04 10.20 10.20 2kkgA6 TRP 81 HE3 -0.04 0.07 0.06 -0.04 7.59 7.65 2kkgA6 TRP 81 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.44 2kkgA6 TRP 81 HZ3 0.03 0.03 0.01 -0.04 7.13 7.16 2kkgA6 TRP 81 HH2 0.06 0.02 0.01 -0.04 7.19 7.24 2kkgA6 GLY 82 H -0.47 0.05 0.21 -0.55 8.43 7.68 2kkgA6 GLY 82 HA2 -0.22 0.27 0.92 -0.51 4.01 4.46 2kkgA6 GLY 82 HA3 -0.15 0.01 0.32 -0.51 4.01 3.68 2kkgA6 GLN 83 H -1.09 -0.20 0.13 -0.55 8.47 6.77 2kkgA6 GLN 83 HA -0.36 0.05 0.40 -0.75 4.36 3.69 2kkgA6 GLN 83 HB2 -0.32 0.08 0.12 -0.04 2.15 1.99 2kkgA6 GLN 83 HB3 -0.84 -0.06 0.17 -0.04 2.02 1.25 2kkgA6 GLN 83 HG2 -0.64 -0.33 0.08 -0.04 2.40 1.46 2kkgA6 GLN 83 HG3 -0.36 0.30 -0.18 -0.04 2.39 2.11 2kkgA6 GLN 83 HE21 -0.67 -0.30 0.16 -0.04 6.97 6.12 2kkgA6 GLN 83 HE22 -0.12 0.13 0.08 -0.04 7.69 7.73 2kkgA6 PRO 84 HA 0.07 0.16 0.35 -0.51 4.44 4.51 2kkgA6 PRO 84 HB2 0.11 -0.21 0.02 -0.04 2.28 2.17 2kkgA6 PRO 84 HB3 0.37 0.10 -0.01 -0.04 2.02 2.44 2kkgA6 PRO 84 HG2 0.02 0.08 0.05 -0.04 2.03 2.14 2kkgA6 PRO 84 HG3 0.14 -0.08 0.16 -0.04 2.03 2.21 2kkgA6 PRO 84 HD2 -0.08 0.09 0.23 -0.04 3.68 3.87 2kkgA6 PRO 84 HD3 0.15 0.13 0.19 -0.04 3.65 4.09 2kkgA6 HIS 85 H 0.16 0.14 0.16 -0.55 8.41 8.33 2kkgA6 HIS 85 HA -0.04 0.23 0.89 -0.75 4.63 4.95 2kkgA6 HIS 85 HB2 -0.01 -0.01 0.10 -0.04 3.26 3.30 2kkgA6 HIS 85 HB3 -0.02 0.03 -0.02 -0.04 3.20 3.15 2kkgA6 HIS 85 HD2 -0.09 0.08 -0.21 -0.04 6.97 6.70 2kkgA6 HIS 85 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.64 2kkgA6 GLY 86 H 0.11 0.04 0.08 -0.55 8.43 8.11 2kkgA6 GLY 86 HA2 0.03 0.22 0.79 -0.51 4.01 4.54 2kkgA6 GLY 86 HA3 0.05 0.05 0.34 -0.51 4.01 3.93 2kkgA6 GLY 87 H 0.05 -0.02 -0.15 -0.55 8.43 7.76 2kkgA6 GLY 87 HA2 0.03 -0.06 0.35 -0.51 4.01 3.81 2kkgA6 GLY 87 HA3 0.02 0.25 0.85 -0.51 4.01 4.62 2kkgA6 GLY 88 H 0.09 0.04 0.13 -0.55 8.43 8.15 2kkgA6 GLY 88 HA2 0.12 -0.01 0.37 -0.51 4.01 3.98 2kkgA6 GLY 88 HA3 -0.05 0.12 0.35 -0.51 4.01 3.92 2kkgA6 TRP 89 H -0.46 -0.01 0.07 -0.55 7.97 7.01 2kkgA6 TRP 89 HA -0.01 0.22 0.71 -0.75 4.62 4.79 2kkgA6 TRP 89 HB2 -0.00 0.06 0.05 -0.04 3.23 3.30 2kkgA6 TRP 89 HB3 -0.01 0.09 0.01 -0.04 3.23 3.29 2kkgA6 TRP 89 HD1 -0.03 -0.09 -0.40 -0.04 7.22 6.67 2kkgA6 TRP 89 HE1 -0.04 0.01 0.01 -0.04 10.20 10.14 2kkgA6 TRP 89 HE3 0.00 0.09 0.05 -0.04 7.59 7.69 2kkgA6 TRP 89 HZ2 0.01 0.01 0.01 -0.04 7.44 7.43 2kkgA6 TRP 89 HZ3 0.02 0.05 0.01 -0.04 7.13 7.16 2kkgA6 TRP 89 HH2 0.02 0.03 0.01 -0.04 7.19 7.21 2kkgA6 GLY 90 H -0.50 -0.01 0.20 -0.55 8.43 7.57 2kkgA6 GLY 90 HA2 -0.04 0.29 0.94 -0.51 4.01 4.69 2kkgA6 GLY 90 HA3 -0.00 0.01 0.31 -0.51 4.01 3.81 2kkgA6 GLN 91 H -1.15 -0.21 0.08 -0.55 8.47 6.65 2kkgA6 GLN 91 HA -0.35 0.16 0.25 -0.75 4.36 3.66 2kkgA6 GLN 91 HB2 -0.33 0.08 0.08 -0.04 2.15 1.94 2kkgA6 GLN 91 HB3 -0.74 0.02 0.09 -0.04 2.02 1.35 2kkgA6 GLN 91 HG2 -0.78 0.03 0.08 -0.04 2.40 1.69 2kkgA6 GLN 91 HG3 -0.78 -0.22 0.09 -0.04 2.39 1.43 2kkgA6 GLN 91 HE21 -0.17 0.01 0.03 -0.04 6.97 6.80 2kkgA6 GLN 91 HE22 -0.11 0.04 0.01 -0.04 7.69 7.59