============================================================================= 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 14.548 4.566 -8.843 -99.200 -91.000 TRP6 1 1.020 16.666 4.227 -9.826 -99.200 -91.000 HIS 5 0.900 20.985 3.464 -7.027 -99.200 -91.000 TRP 9 1.040 10.583 -1.717 -6.582 -99.200 -91.000 TRP6 9 1.020 8.543 -2.048 -7.719 -99.200 -91.000 HIS 13 0.900 10.433 -7.069 5.479 -99.200 -91.000 TRP 17 1.040 1.882 -4.471 -1.379 -99.200 -91.000 TRP6 17 1.020 0.871 -2.720 -2.595 -99.200 -91.000 HIS 21 0.900 -6.955 -13.865 1.816 -99.200 -91.000 TRP 25 1.040 -8.013 -3.023 -2.698 -99.200 -91.000 TRP6 25 1.020 -7.127 -0.863 -3.039 -99.200 -91.000 HIS 29 0.900 -17.203 -2.887 -3.992 -99.200 -91.000 TRP 33 1.040 -17.061 5.715 -4.916 -99.200 -91.000 TRP6 33 1.020 -16.937 7.702 -3.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA9 TRP 57 H 0.28 0.03 0.06 -0.55 7.97 7.80 2kkgA9 TRP 57 HA -0.11 -0.08 0.20 -0.75 4.62 3.89 2kkgA9 TRP 57 HB2 -0.09 0.01 0.05 -0.04 3.23 3.16 2kkgA9 TRP 57 HB3 -0.11 -0.01 -0.03 -0.04 3.23 3.04 2kkgA9 TRP 57 HD1 -0.11 -0.02 -0.07 -0.04 7.22 6.98 2kkgA9 TRP 57 HE1 -0.06 -0.10 0.05 -0.04 10.20 10.05 2kkgA9 TRP 57 HE3 -0.11 0.00 0.04 -0.04 7.59 7.49 2kkgA9 TRP 57 HZ2 0.00 -0.11 -0.15 -0.04 7.44 7.14 2kkgA9 TRP 57 HZ3 -0.10 0.00 -0.01 -0.04 7.13 6.98 2kkgA9 TRP 57 HH2 -0.04 0.01 -0.05 -0.04 7.19 7.08 2kkgA9 GLY 58 H -1.08 0.09 0.09 -0.55 8.43 6.99 2kkgA9 GLY 58 HA2 -0.51 0.12 0.50 -0.51 4.01 3.62 2kkgA9 GLY 58 HA3 -0.40 0.05 0.33 -0.51 4.01 3.48 2kkgA9 GLN 59 H -1.59 0.14 0.13 -0.55 8.47 6.61 2kkgA9 GLN 59 HA -0.76 0.10 0.46 -0.75 4.36 3.41 2kkgA9 GLN 59 HB2 -0.32 0.07 0.09 -0.04 2.15 1.94 2kkgA9 GLN 59 HB3 -0.48 0.15 -0.15 -0.04 2.02 1.49 2kkgA9 GLN 59 HG2 -1.30 -0.22 -0.09 -0.04 2.40 0.74 2kkgA9 GLN 59 HG3 -0.56 0.15 -0.26 -0.04 2.39 1.68 2kkgA9 GLN 59 HE21 -0.42 -0.05 -0.20 -0.04 6.97 6.26 2kkgA9 GLN 59 HE22 -0.21 0.02 -0.07 -0.04 7.69 7.39 2kkgA9 PRO 60 HA 0.31 0.13 0.40 -0.51 4.44 4.77 2kkgA9 PRO 60 HB2 0.21 -0.32 -0.20 -0.04 2.28 1.94 2kkgA9 PRO 60 HB3 0.46 -0.01 -0.17 -0.04 2.02 2.26 2kkgA9 PRO 60 HG2 0.12 0.06 0.05 -0.04 2.03 2.22 2kkgA9 PRO 60 HG3 0.33 0.12 0.02 -0.04 2.03 2.46 2kkgA9 PRO 60 HD2 -0.07 0.15 0.20 -0.04 3.68 3.92 2kkgA9 PRO 60 HD3 0.08 0.10 0.10 -0.04 3.65 3.89 2kkgA9 HIS 61 H 0.46 0.19 0.16 -0.55 8.41 8.67 2kkgA9 HIS 61 HA 0.31 0.21 0.69 -0.75 4.63 5.09 2kkgA9 HIS 61 HB2 0.40 0.00 0.11 -0.04 3.26 3.73 2kkgA9 HIS 61 HB3 0.13 0.02 0.05 -0.04 3.20 3.36 2kkgA9 HIS 61 HD2 0.49 0.04 0.02 -0.04 6.97 7.47 2kkgA9 HIS 61 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.70 2kkgA9 GLY 62 H 0.18 -0.14 -0.30 -0.55 8.43 7.62 2kkgA9 GLY 62 HA2 0.04 0.08 0.22 -0.51 4.01 3.83 2kkgA9 GLY 62 HA3 0.03 0.17 0.63 -0.51 4.01 4.32 2kkgA9 GLY 63 H 0.11 0.04 -0.05 -0.55 8.43 7.98 2kkgA9 GLY 63 HA2 0.03 0.09 0.35 -0.51 4.01 3.98 2kkgA9 GLY 63 HA3 0.04 0.11 0.57 -0.51 4.01 4.23 2kkgA9 GLY 64 H 0.09 0.24 0.11 -0.55 8.43 8.33 2kkgA9 GLY 64 HA2 0.18 0.14 0.62 -0.51 4.01 4.44 2kkgA9 GLY 64 HA3 -0.08 0.08 0.32 -0.51 4.01 3.82 2kkgA9 TRP 65 H -0.51 0.02 0.07 -0.55 7.97 7.01 2kkgA9 TRP 65 HA -0.01 0.21 0.74 -0.75 4.62 4.80 2kkgA9 TRP 65 HB2 -0.03 0.08 0.00 -0.04 3.23 3.24 2kkgA9 TRP 65 HB3 0.04 0.09 -0.07 -0.04 3.23 3.26 2kkgA9 TRP 65 HD1 -0.01 -0.07 -0.44 -0.04 7.22 6.65 2kkgA9 TRP 65 HE1 -0.05 0.09 0.01 -0.04 10.20 10.21 2kkgA9 TRP 65 HE3 -0.08 0.07 -0.02 -0.04 7.59 7.52 2kkgA9 TRP 65 HZ2 -0.04 0.05 0.00 -0.04 7.44 7.41 2kkgA9 TRP 65 HZ3 -0.03 0.04 -0.04 -0.04 7.13 7.07 2kkgA9 TRP 65 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 2kkgA9 GLY 66 H -0.57 0.11 0.13 -0.55 8.43 7.56 2kkgA9 GLY 66 HA2 -0.37 0.29 0.88 -0.51 4.01 4.30 2kkgA9 GLY 66 HA3 -0.32 0.02 0.32 -0.51 4.01 3.52 2kkgA9 GLN 67 H -0.84 -0.17 -0.03 -0.55 8.47 6.89 2kkgA9 GLN 67 HA -0.49 0.11 0.55 -0.75 4.36 3.77 2kkgA9 GLN 67 HB2 -0.31 0.10 0.11 -0.04 2.15 2.01 2kkgA9 GLN 67 HB3 -0.83 -0.08 0.12 -0.04 2.02 1.20 2kkgA9 GLN 67 HG2 -0.50 -0.33 0.07 -0.04 2.40 1.59 2kkgA9 GLN 67 HG3 -0.26 0.24 -0.22 -0.04 2.39 2.10 2kkgA9 GLN 67 HE21 -0.37 -0.29 0.17 -0.04 6.97 6.44 2kkgA9 GLN 67 HE22 -0.08 0.14 0.11 -0.04 7.69 7.82 2kkgA9 PRO 68 HA 0.03 0.13 0.29 -0.51 4.44 4.38 2kkgA9 PRO 68 HB2 0.09 -0.20 0.00 -0.04 2.28 2.13 2kkgA9 PRO 68 HB3 0.33 0.04 0.02 -0.04 2.02 2.37 2kkgA9 PRO 68 HG2 0.03 0.09 0.07 -0.04 2.03 2.17 2kkgA9 PRO 68 HG3 0.14 -0.01 0.14 -0.04 2.03 2.26 2kkgA9 PRO 68 HD2 -0.08 0.09 0.23 -0.04 3.68 3.88 2kkgA9 PRO 68 HD3 0.22 0.15 0.20 -0.04 3.65 4.17 2kkgA9 HIS 69 H 0.10 0.14 0.15 -0.55 8.41 8.26 2kkgA9 HIS 69 HA -0.05 0.24 0.87 -0.75 4.63 4.94 2kkgA9 HIS 69 HB2 -0.06 0.05 -0.02 -0.04 3.26 3.20 2kkgA9 HIS 69 HB3 -0.03 0.00 0.06 -0.04 3.20 3.18 2kkgA9 HIS 69 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2kkgA9 HIS 69 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2kkgA9 GLY 70 H 0.03 0.03 0.08 -0.55 8.43 8.02 2kkgA9 GLY 70 HA2 -0.08 0.22 0.77 -0.51 4.01 4.41 2kkgA9 GLY 70 HA3 -0.11 0.05 0.33 -0.51 4.01 3.77 2kkgA9 GLY 71 H 0.02 -0.04 -0.12 -0.55 8.43 7.74 2kkgA9 GLY 71 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 2kkgA9 GLY 71 HA3 -0.03 0.26 0.92 -0.51 4.01 4.66 2kkgA9 GLY 72 H 0.05 0.04 0.14 -0.55 8.43 8.12 2kkgA9 GLY 72 HA2 0.07 0.01 0.38 -0.51 4.01 3.95 2kkgA9 GLY 72 HA3 -0.11 0.14 0.36 -0.51 4.01 3.88 2kkgA9 TRP 73 H -0.57 -0.03 0.10 -0.55 7.97 6.93 2kkgA9 TRP 73 HA -0.09 0.23 0.74 -0.75 4.62 4.74 2kkgA9 TRP 73 HB2 -0.11 0.06 0.04 -0.04 3.23 3.18 2kkgA9 TRP 73 HB3 -0.09 0.08 -0.02 -0.04 3.23 3.16 2kkgA9 TRP 73 HD1 -0.11 -0.13 -0.39 -0.04 7.22 6.56 2kkgA9 TRP 73 HE1 -0.12 0.00 0.05 -0.04 10.20 10.09 2kkgA9 TRP 73 HE3 -0.15 0.06 0.02 -0.04 7.59 7.48 2kkgA9 TRP 73 HZ2 -0.06 -0.00 0.02 -0.04 7.44 7.36 2kkgA9 TRP 73 HZ3 -0.12 0.02 -0.01 -0.04 7.13 6.98 2kkgA9 TRP 73 HH2 -0.02 0.01 -0.00 -0.04 7.19 7.13 2kkgA9 GLY 74 H -0.64 0.10 0.15 -0.55 8.43 7.50 2kkgA9 GLY 74 HA2 -0.29 0.30 0.90 -0.51 4.01 4.41 2kkgA9 GLY 74 HA3 -0.33 0.01 0.34 -0.51 4.01 3.52 2kkgA9 GLN 75 H -0.90 -0.15 -0.02 -0.55 8.47 6.85 2kkgA9 GLN 75 HA -0.81 0.11 0.56 -0.75 4.36 3.46 2kkgA9 GLN 75 HB2 -0.37 0.12 0.11 -0.04 2.15 1.96 2kkgA9 GLN 75 HB3 -0.93 -0.10 0.13 -0.04 2.02 1.08 2kkgA9 GLN 75 HG2 -0.55 -0.29 0.07 -0.04 2.40 1.59 2kkgA9 GLN 75 HG3 -0.29 0.24 -0.23 -0.04 2.39 2.08 2kkgA9 GLN 75 HE21 -0.55 -0.13 0.09 -0.04 6.97 6.34 2kkgA9 GLN 75 HE22 -0.12 0.04 0.05 -0.04 7.69 7.62 2kkgA9 PRO 76 HA 0.04 0.11 0.30 -0.51 4.44 4.38 2kkgA9 PRO 76 HB2 0.11 -0.26 -0.22 -0.04 2.28 1.87 2kkgA9 PRO 76 HB3 0.36 -0.03 -0.24 -0.04 2.02 2.07 2kkgA9 PRO 76 HG2 0.06 0.00 0.06 -0.04 2.03 2.11 2kkgA9 PRO 76 HG3 0.26 0.09 0.17 -0.04 2.03 2.51 2kkgA9 PRO 76 HD2 -0.12 0.04 0.23 -0.04 3.68 3.79 2kkgA9 PRO 76 HD3 0.05 0.10 0.19 -0.04 3.65 3.94 2kkgA9 HIS 77 H 0.11 0.09 0.14 -0.55 8.41 8.21 2kkgA9 HIS 77 HA -0.05 0.23 0.81 -0.75 4.63 4.88 2kkgA9 HIS 77 HB2 -0.04 0.07 0.01 -0.04 3.26 3.26 2kkgA9 HIS 77 HB3 -0.01 -0.03 0.07 -0.04 3.20 3.18 2kkgA9 HIS 77 HD2 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2kkgA9 HIS 77 HE1 -0.02 -0.01 0.01 -0.04 7.75 7.69 2kkgA9 GLY 78 H 0.04 -0.04 0.07 -0.55 8.43 7.95 2kkgA9 GLY 78 HA2 -0.07 0.21 0.63 -0.51 4.01 4.28 2kkgA9 GLY 78 HA3 -0.11 0.04 0.33 -0.51 4.01 3.75 2kkgA9 GLY 79 H 0.04 0.08 -0.11 -0.55 8.43 7.89 2kkgA9 GLY 79 HA2 0.01 0.08 0.30 -0.51 4.01 3.89 2kkgA9 GLY 79 HA3 0.02 0.08 0.60 -0.51 4.01 4.21 2kkgA9 GLY 80 H 0.04 0.17 0.07 -0.55 8.43 8.16 2kkgA9 GLY 80 HA2 0.11 0.23 0.94 -0.51 4.01 4.77 2kkgA9 GLY 80 HA3 -0.17 0.05 0.33 -0.51 4.01 3.71 2kkgA9 TRP 81 H -0.55 0.04 0.08 -0.55 7.97 6.99 2kkgA9 TRP 81 HA -0.02 0.19 0.73 -0.75 4.62 4.77 2kkgA9 TRP 81 HB2 -0.04 0.05 0.07 -0.04 3.23 3.27 2kkgA9 TRP 81 HB3 -0.05 0.13 -0.01 -0.04 3.23 3.26 2kkgA9 TRP 81 HD1 -0.08 -0.03 -0.38 -0.04 7.22 6.69 2kkgA9 TRP 81 HE1 -0.10 0.05 0.08 -0.04 10.20 10.19 2kkgA9 TRP 81 HE3 -0.03 0.07 0.07 -0.04 7.59 7.66 2kkgA9 TRP 81 HZ2 -0.04 0.02 0.04 -0.04 7.44 7.42 2kkgA9 TRP 81 HZ3 0.01 0.03 0.02 -0.04 7.13 7.15 2kkgA9 TRP 81 HH2 0.03 0.02 0.02 -0.04 7.19 7.22 2kkgA9 GLY 82 H -0.47 0.05 0.22 -0.55 8.43 7.67 2kkgA9 GLY 82 HA2 -0.08 0.27 0.91 -0.51 4.01 4.60 2kkgA9 GLY 82 HA3 -0.05 0.02 0.32 -0.51 4.01 3.79 2kkgA9 GLN 83 H -1.12 -0.19 0.14 -0.55 8.47 6.75 2kkgA9 GLN 83 HA -0.37 0.07 0.41 -0.75 4.36 3.72 2kkgA9 GLN 83 HB2 -0.36 0.08 0.13 -0.04 2.15 1.95 2kkgA9 GLN 83 HB3 -0.85 -0.04 0.17 -0.04 2.02 1.25 2kkgA9 GLN 83 HG2 -0.79 -0.34 0.09 -0.04 2.40 1.33 2kkgA9 GLN 83 HG3 -0.49 0.25 -0.17 -0.04 2.39 1.94 2kkgA9 GLN 83 HE21 -1.08 -0.09 0.11 -0.04 6.97 5.86 2kkgA9 GLN 83 HE22 -0.11 0.07 0.07 -0.04 7.69 7.67 2kkgA9 PRO 84 HA 0.14 0.15 0.34 -0.51 4.44 4.56 2kkgA9 PRO 84 HB2 0.12 -0.07 0.01 -0.04 2.28 2.29 2kkgA9 PRO 84 HB3 0.42 -0.06 0.04 -0.04 2.02 2.38 2kkgA9 PRO 84 HG2 -0.01 0.03 0.07 -0.04 2.03 2.09 2kkgA9 PRO 84 HG3 0.12 0.02 0.13 -0.04 2.03 2.26 2kkgA9 PRO 84 HD2 -0.13 0.07 0.24 -0.04 3.68 3.82 2kkgA9 PRO 84 HD3 0.04 0.16 0.20 -0.04 3.65 4.01 2kkgA9 HIS 85 H 0.27 0.34 0.11 -0.55 8.41 8.58 2kkgA9 HIS 85 HA -0.03 0.15 0.95 -0.75 4.63 4.94 2kkgA9 HIS 85 HB2 0.00 0.03 0.18 -0.04 3.26 3.43 2kkgA9 HIS 85 HB3 -0.02 0.01 0.04 -0.04 3.20 3.18 2kkgA9 HIS 85 HD2 -0.03 -0.03 -0.04 -0.04 6.97 6.82 2kkgA9 HIS 85 HE1 -0.10 0.07 -0.13 -0.04 7.75 7.54 2kkgA9 GLY 86 H 0.01 0.20 0.01 -0.55 8.43 8.11 2kkgA9 GLY 86 HA2 0.02 0.01 0.35 -0.51 4.01 3.89 2kkgA9 GLY 86 HA3 0.04 0.21 0.67 -0.51 4.01 4.43 2kkgA9 GLY 87 H 0.06 0.07 -0.81 -0.55 8.43 7.19 2kkgA9 GLY 87 HA2 0.01 -0.06 0.25 -0.51 4.01 3.70 2kkgA9 GLY 87 HA3 0.01 0.19 0.63 -0.51 4.01 4.33 2kkgA9 GLY 88 H 0.06 0.07 0.06 -0.55 8.43 8.07 2kkgA9 GLY 88 HA2 0.17 0.03 0.35 -0.51 4.01 4.05 2kkgA9 GLY 88 HA3 -0.08 0.05 0.38 -0.51 4.01 3.84 2kkgA9 TRP 89 H -0.49 -0.07 0.11 -0.55 7.97 6.97 2kkgA9 TRP 89 HA 0.00 0.27 0.80 -0.75 4.62 4.93 2kkgA9 TRP 89 HB2 0.00 0.06 0.06 -0.04 3.23 3.31 2kkgA9 TRP 89 HB3 0.01 0.11 0.03 -0.04 3.23 3.35 2kkgA9 TRP 89 HD1 -0.01 -0.08 -0.36 -0.04 7.22 6.73 2kkgA9 TRP 89 HE1 -0.02 0.04 0.01 -0.04 10.20 10.19 2kkgA9 TRP 89 HE3 0.00 0.07 0.01 -0.04 7.59 7.63 2kkgA9 TRP 89 HZ2 -0.00 0.03 0.01 -0.04 7.44 7.43 2kkgA9 TRP 89 HZ3 0.00 0.06 -0.04 -0.04 7.13 7.11 2kkgA9 TRP 89 HH2 0.01 0.04 -0.01 -0.04 7.19 7.18 2kkgA9 GLY 90 H -0.39 0.08 0.17 -0.55 8.43 7.75 2kkgA9 GLY 90 HA2 -0.07 0.28 0.85 -0.51 4.01 4.56 2kkgA9 GLY 90 HA3 0.04 0.07 0.34 -0.51 4.01 3.95 2kkgA9 GLN 91 H -0.87 -0.08 0.02 -0.55 8.47 7.00 2kkgA9 GLN 91 HA -0.52 0.14 0.24 -0.75 4.36 3.47 2kkgA9 GLN 91 HB2 -0.35 0.08 0.07 -0.04 2.15 1.91 2kkgA9 GLN 91 HB3 -0.87 0.00 0.09 -0.04 2.02 1.20 2kkgA9 GLN 91 HG2 -0.73 -0.26 0.10 -0.04 2.40 1.47 2kkgA9 GLN 91 HG3 -0.33 0.10 -0.01 -0.04 2.39 2.11 2kkgA9 GLN 91 HE21 -0.37 -0.05 0.06 -0.04 6.97 6.56 2kkgA9 GLN 91 HE22 -0.11 0.05 0.02 -0.04 7.69 7.61