============================================================================= 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 10.338 -2.071 -12.971 -99.200 -91.000 TRP6 1 1.020 8.334 -0.838 -13.141 -99.200 -91.000 HIS 5 0.900 20.023 3.785 -6.047 -99.200 -91.000 TRP 9 1.040 10.121 -2.285 -6.909 -99.200 -91.000 TRP6 9 1.020 8.038 -2.462 -8.001 -99.200 -91.000 HIS 13 0.900 8.170 -6.736 4.879 -99.200 -91.000 TRP 17 1.040 1.913 -5.531 -1.535 -99.200 -91.000 TRP6 17 1.020 0.699 -4.328 -3.161 -99.200 -91.000 HIS 21 0.900 -5.158 -12.864 6.211 -99.200 -91.000 TRP 25 1.040 -8.784 -3.701 0.472 -99.200 -91.000 TRP6 25 1.020 -8.558 -1.377 0.134 -99.200 -91.000 HIS 29 0.900 -19.429 -8.528 -2.153 -99.200 -91.000 TRP 33 1.040 -17.638 2.873 -1.207 -99.200 -91.000 TRP6 33 1.020 -16.654 4.718 -0.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA2 TRP 57 H 0.26 0.02 0.06 -0.55 7.97 7.76 2kkgA2 TRP 57 HA -0.11 -0.08 0.19 -0.75 4.62 3.87 2kkgA2 TRP 57 HB2 -0.05 0.02 0.04 -0.04 3.23 3.20 2kkgA2 TRP 57 HB3 -0.07 0.03 -0.04 -0.04 3.23 3.12 2kkgA2 TRP 57 HD1 -0.08 0.07 -0.03 -0.04 7.22 7.14 2kkgA2 TRP 57 HE1 -0.44 0.01 0.00 -0.04 10.20 9.72 2kkgA2 TRP 57 HE3 -0.11 0.07 0.06 -0.04 7.59 7.57 2kkgA2 TRP 57 HZ2 -1.05 -0.01 0.01 -0.04 7.44 6.34 2kkgA2 TRP 57 HZ3 -0.10 0.04 0.02 -0.04 7.13 7.05 2kkgA2 TRP 57 HH2 -0.17 0.03 0.01 -0.04 7.19 7.02 2kkgA2 GLY 58 H -1.59 0.06 0.08 -0.55 8.43 6.43 2kkgA2 GLY 58 HA2 -0.47 0.09 0.41 -0.51 4.01 3.54 2kkgA2 GLY 58 HA3 -0.95 -0.02 0.32 -0.51 4.01 2.84 2kkgA2 GLN 59 H -1.53 -0.12 -0.21 -0.55 8.47 6.07 2kkgA2 GLN 59 HA -0.07 -0.07 0.27 -0.75 4.36 3.74 2kkgA2 GLN 59 HB2 0.09 -0.01 0.04 -0.04 2.15 2.22 2kkgA2 GLN 59 HB3 0.06 -0.04 -0.23 -0.04 2.02 1.76 2kkgA2 GLN 59 HG2 -0.10 0.11 -0.30 -0.04 2.40 2.07 2kkgA2 GLN 59 HG3 -0.07 0.05 -0.13 -0.04 2.39 2.19 2kkgA2 GLN 59 HE21 0.06 0.16 -0.05 -0.04 6.97 7.10 2kkgA2 GLN 59 HE22 0.05 -0.08 -0.03 -0.04 7.69 7.60 2kkgA2 PRO 60 HA 0.10 0.09 0.38 -0.51 4.44 4.50 2kkgA2 PRO 60 HB2 0.16 -0.07 -0.09 -0.04 2.28 2.25 2kkgA2 PRO 60 HB3 0.43 0.00 -0.01 -0.04 2.02 2.40 2kkgA2 PRO 60 HG2 0.16 0.14 0.03 -0.04 2.03 2.32 2kkgA2 PRO 60 HG3 0.28 -0.03 0.09 -0.04 2.03 2.33 2kkgA2 PRO 60 HD2 0.18 0.16 0.17 -0.04 3.68 4.15 2kkgA2 PRO 60 HD3 0.45 0.03 0.11 -0.04 3.65 4.20 2kkgA2 HIS 61 H 0.13 0.10 0.18 -0.55 8.41 8.27 2kkgA2 HIS 61 HA -0.02 0.22 0.68 -0.75 4.63 4.76 2kkgA2 HIS 61 HB2 -0.05 0.06 0.10 -0.04 3.26 3.33 2kkgA2 HIS 61 HB3 -0.02 -0.04 0.07 -0.04 3.20 3.16 2kkgA2 HIS 61 HD2 -0.02 0.05 0.10 -0.04 6.97 7.06 2kkgA2 HIS 61 HE1 -0.02 -0.02 0.00 -0.04 7.75 7.67 2kkgA2 GLY 62 H 0.07 -0.10 0.06 -0.55 8.43 7.92 2kkgA2 GLY 62 HA2 -0.07 0.26 0.93 -0.51 4.01 4.62 2kkgA2 GLY 62 HA3 -0.03 0.02 0.27 -0.51 4.01 3.76 2kkgA2 GLY 63 H 0.06 0.01 0.02 -0.55 8.43 7.98 2kkgA2 GLY 63 HA2 0.05 0.04 0.42 -0.51 4.01 4.01 2kkgA2 GLY 63 HA3 0.03 0.09 0.36 -0.51 4.01 3.98 2kkgA2 GLY 64 H 0.13 0.11 0.07 -0.55 8.43 8.20 2kkgA2 GLY 64 HA2 0.16 -0.00 0.34 -0.51 4.01 4.00 2kkgA2 GLY 64 HA3 -0.04 0.15 0.34 -0.51 4.01 3.95 2kkgA2 TRP 65 H -0.49 0.01 0.07 -0.55 7.97 7.01 2kkgA2 TRP 65 HA -0.04 0.22 0.71 -0.75 4.62 4.76 2kkgA2 TRP 65 HB2 -0.06 0.05 0.02 -0.04 3.23 3.19 2kkgA2 TRP 65 HB3 -0.06 0.11 -0.04 -0.04 3.23 3.20 2kkgA2 TRP 65 HD1 0.02 -0.02 -0.46 -0.04 7.22 6.71 2kkgA2 TRP 65 HE1 0.19 0.06 -0.01 -0.04 10.20 10.41 2kkgA2 TRP 65 HE3 -0.02 0.10 0.02 -0.04 7.59 7.65 2kkgA2 TRP 65 HZ2 0.32 0.05 0.01 -0.04 7.44 7.78 2kkgA2 TRP 65 HZ3 0.13 0.05 0.00 -0.04 7.13 7.28 2kkgA2 TRP 65 HH2 0.21 0.04 0.01 -0.04 7.19 7.41 2kkgA2 GLY 66 H -0.61 0.01 0.19 -0.55 8.43 7.47 2kkgA2 GLY 66 HA2 -0.25 0.27 0.89 -0.51 4.01 4.41 2kkgA2 GLY 66 HA3 -0.34 -0.01 0.30 -0.51 4.01 3.46 2kkgA2 GLN 67 H -1.15 -0.22 0.11 -0.55 8.47 6.67 2kkgA2 GLN 67 HA -0.68 0.07 0.39 -0.75 4.36 3.38 2kkgA2 GLN 67 HB2 -0.31 0.13 0.10 -0.04 2.15 2.03 2kkgA2 GLN 67 HB3 -0.78 -0.09 0.14 -0.04 2.02 1.25 2kkgA2 GLN 67 HG2 -0.57 -0.33 0.04 -0.04 2.40 1.50 2kkgA2 GLN 67 HG3 -0.25 0.27 -0.25 -0.04 2.39 2.12 2kkgA2 GLN 67 HE21 -0.11 0.16 -0.02 -0.04 6.97 6.95 2kkgA2 GLN 67 HE22 -0.05 -0.01 0.00 -0.04 7.69 7.59 2kkgA2 PRO 68 HA -0.02 0.13 0.34 -0.51 4.44 4.39 2kkgA2 PRO 68 HB2 -0.03 -0.32 -0.27 -0.04 2.28 1.62 2kkgA2 PRO 68 HB3 0.27 -0.04 -0.25 -0.04 2.02 1.96 2kkgA2 PRO 68 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 2kkgA2 PRO 68 HG3 0.21 0.11 0.17 -0.04 2.03 2.48 2kkgA2 PRO 68 HD2 -0.08 0.04 0.21 -0.04 3.68 3.81 2kkgA2 PRO 68 HD3 0.16 0.08 0.17 -0.04 3.65 4.03 2kkgA2 HIS 69 H -0.37 0.13 0.14 -0.55 8.41 7.76 2kkgA2 HIS 69 HA -0.03 0.21 0.71 -0.75 4.63 4.76 2kkgA2 HIS 69 HB2 -0.01 0.02 0.02 -0.04 3.26 3.25 2kkgA2 HIS 69 HB3 -0.03 0.07 0.01 -0.04 3.20 3.21 2kkgA2 HIS 69 HD2 0.00 0.03 -0.16 -0.04 6.97 6.80 2kkgA2 HIS 69 HE1 0.02 0.04 0.02 -0.04 7.75 7.78 2kkgA2 GLY 70 H -0.57 -0.04 0.03 -0.55 8.43 7.31 2kkgA2 GLY 70 HA2 -0.04 0.21 0.58 -0.51 4.01 4.25 2kkgA2 GLY 70 HA3 -0.04 0.04 0.32 -0.51 4.01 3.82 2kkgA2 GLY 71 H -0.14 0.06 -0.12 -0.55 8.43 7.69 2kkgA2 GLY 71 HA2 -0.05 0.09 0.32 -0.51 4.01 3.85 2kkgA2 GLY 71 HA3 -0.08 0.07 0.55 -0.51 4.01 4.04 2kkgA2 GLY 72 H -0.06 0.17 0.08 -0.55 8.43 8.07 2kkgA2 GLY 72 HA2 0.07 0.22 0.93 -0.51 4.01 4.72 2kkgA2 GLY 72 HA3 -0.15 0.05 0.33 -0.51 4.01 3.72 2kkgA2 TRP 73 H -0.57 0.02 0.08 -0.55 7.97 6.96 2kkgA2 TRP 73 HA -0.07 0.19 0.74 -0.75 4.62 4.73 2kkgA2 TRP 73 HB2 -0.07 0.03 0.07 -0.04 3.23 3.23 2kkgA2 TRP 73 HB3 -0.06 0.16 0.01 -0.04 3.23 3.30 2kkgA2 TRP 73 HD1 -0.11 -0.02 -0.40 -0.04 7.22 6.65 2kkgA2 TRP 73 HE1 -0.09 0.05 0.06 -0.04 10.20 10.17 2kkgA2 TRP 73 HE3 -0.05 0.07 0.05 -0.04 7.59 7.63 2kkgA2 TRP 73 HZ2 -0.03 0.02 0.01 -0.04 7.44 7.40 2kkgA2 TRP 73 HZ3 0.02 0.03 0.00 -0.04 7.13 7.14 2kkgA2 TRP 73 HH2 0.03 0.02 0.00 -0.04 7.19 7.20 2kkgA2 GLY 74 H -0.52 0.05 0.21 -0.55 8.43 7.62 2kkgA2 GLY 74 HA2 -0.30 0.27 0.90 -0.51 4.01 4.37 2kkgA2 GLY 74 HA3 -0.21 0.01 0.31 -0.51 4.01 3.61 2kkgA2 GLN 75 H -1.10 -0.19 0.12 -0.55 8.47 6.75 2kkgA2 GLN 75 HA -0.36 0.06 0.40 -0.75 4.36 3.70 2kkgA2 GLN 75 HB2 -0.31 0.09 0.12 -0.04 2.15 2.01 2kkgA2 GLN 75 HB3 -0.82 -0.06 0.16 -0.04 2.02 1.26 2kkgA2 GLN 75 HG2 -0.61 -0.33 0.06 -0.04 2.40 1.48 2kkgA2 GLN 75 HG3 -0.29 0.27 -0.21 -0.04 2.39 2.12 2kkgA2 GLN 75 HE21 -0.18 0.12 -0.04 -0.04 6.97 6.83 2kkgA2 GLN 75 HE22 -0.13 0.02 -0.01 -0.04 7.69 7.52 2kkgA2 PRO 76 HA 0.03 0.16 0.35 -0.51 4.44 4.46 2kkgA2 PRO 76 HB2 0.09 -0.19 0.03 -0.04 2.28 2.17 2kkgA2 PRO 76 HB3 0.35 0.04 0.04 -0.04 2.02 2.41 2kkgA2 PRO 76 HG2 0.01 0.09 0.07 -0.04 2.03 2.16 2kkgA2 PRO 76 HG3 0.13 -0.02 0.16 -0.04 2.03 2.25 2kkgA2 PRO 76 HD2 -0.07 0.09 0.23 -0.04 3.68 3.88 2kkgA2 PRO 76 HD3 0.18 0.14 0.20 -0.04 3.65 4.13 2kkgA2 HIS 77 H 0.10 0.14 0.16 -0.55 8.41 8.27 2kkgA2 HIS 77 HA -0.06 0.23 0.88 -0.75 4.63 4.92 2kkgA2 HIS 77 HB2 -0.06 0.05 -0.02 -0.04 3.26 3.19 2kkgA2 HIS 77 HB3 -0.03 0.00 0.06 -0.04 3.20 3.19 2kkgA2 HIS 77 HD2 -0.06 -0.00 -0.02 -0.04 6.97 6.85 2kkgA2 HIS 77 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2kkgA2 GLY 78 H 0.11 0.04 0.08 -0.55 8.43 8.11 2kkgA2 GLY 78 HA2 0.04 0.23 0.81 -0.51 4.01 4.57 2kkgA2 GLY 78 HA3 0.08 0.04 0.33 -0.51 4.01 3.96 2kkgA2 GLY 79 H 0.04 -0.03 -0.16 -0.55 8.43 7.74 2kkgA2 GLY 79 HA2 0.03 -0.05 0.34 -0.51 4.01 3.82 2kkgA2 GLY 79 HA3 0.03 0.25 0.87 -0.51 4.01 4.65 2kkgA2 GLY 80 H 0.08 0.04 0.13 -0.55 8.43 8.14 2kkgA2 GLY 80 HA2 0.12 0.00 0.37 -0.51 4.01 4.00 2kkgA2 GLY 80 HA3 -0.06 0.13 0.37 -0.51 4.01 3.94 2kkgA2 TRP 81 H -0.51 -0.04 0.11 -0.55 7.97 6.98 2kkgA2 TRP 81 HA -0.06 0.23 0.73 -0.75 4.62 4.76 2kkgA2 TRP 81 HB2 -0.08 0.06 0.05 -0.04 3.23 3.22 2kkgA2 TRP 81 HB3 -0.06 0.09 0.01 -0.04 3.23 3.23 2kkgA2 TRP 81 HD1 -0.07 -0.11 -0.39 -0.04 7.22 6.61 2kkgA2 TRP 81 HE1 -0.07 -0.00 0.00 -0.04 10.20 10.09 2kkgA2 TRP 81 HE3 -0.09 0.06 0.02 -0.04 7.59 7.55 2kkgA2 TRP 81 HZ2 -0.01 -0.00 -0.01 -0.04 7.44 7.37 2kkgA2 TRP 81 HZ3 -0.05 0.03 -0.02 -0.04 7.13 7.06 2kkgA2 TRP 81 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2kkgA2 GLY 82 H -0.57 0.10 0.16 -0.55 8.43 7.57 2kkgA2 GLY 82 HA2 -0.24 0.29 0.90 -0.51 4.01 4.45 2kkgA2 GLY 82 HA3 -0.21 0.02 0.34 -0.51 4.01 3.64 2kkgA2 GLN 83 H -0.78 -0.14 -0.01 -0.55 8.47 6.99 2kkgA2 GLN 83 HA -0.49 0.13 0.61 -0.75 4.36 3.85 2kkgA2 GLN 83 HB2 -0.29 0.10 0.09 -0.04 2.15 2.01 2kkgA2 GLN 83 HB3 -0.84 -0.08 0.10 -0.04 2.02 1.17 2kkgA2 GLN 83 HG2 -0.50 -0.28 0.09 -0.04 2.40 1.66 2kkgA2 GLN 83 HG3 -0.20 0.27 -0.19 -0.04 2.39 2.22 2kkgA2 GLN 83 HE21 -0.75 -0.16 0.10 -0.04 6.97 6.11 2kkgA2 GLN 83 HE22 -0.08 0.04 0.05 -0.04 7.69 7.67 2kkgA2 PRO 84 HA 0.08 0.12 0.37 -0.51 4.44 4.50 2kkgA2 PRO 84 HB2 0.12 -0.13 -0.04 -0.04 2.28 2.18 2kkgA2 PRO 84 HB3 0.38 -0.06 0.10 -0.04 2.02 2.41 2kkgA2 PRO 84 HG2 0.06 0.10 -0.03 -0.04 2.03 2.11 2kkgA2 PRO 84 HG3 0.21 0.03 0.01 -0.04 2.03 2.24 2kkgA2 PRO 84 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 2kkgA2 PRO 84 HD3 0.13 0.14 0.17 -0.04 3.65 4.05 2kkgA2 HIS 85 H 0.13 0.05 0.23 -0.55 8.41 8.28 2kkgA2 HIS 85 HA -0.03 0.25 0.87 -0.75 4.63 4.97 2kkgA2 HIS 85 HB2 -0.03 0.03 0.06 -0.04 3.26 3.28 2kkgA2 HIS 85 HB3 -0.01 -0.01 0.01 -0.04 3.20 3.15 2kkgA2 HIS 85 HD2 -0.05 0.04 -0.02 -0.04 6.97 6.91 2kkgA2 HIS 85 HE1 -0.01 -0.01 0.00 -0.04 7.75 7.69 2kkgA2 GLY 86 H 0.09 -0.12 0.18 -0.55 8.43 8.04 2kkgA2 GLY 86 HA2 -0.03 0.28 0.93 -0.51 4.01 4.68 2kkgA2 GLY 86 HA3 0.02 0.02 0.34 -0.51 4.01 3.88 2kkgA2 GLY 87 H 0.05 0.02 0.17 -0.55 8.43 8.12 2kkgA2 GLY 87 HA2 0.01 0.16 0.42 -0.51 4.01 4.09 2kkgA2 GLY 87 HA3 0.00 0.08 0.34 -0.51 4.01 3.93 2kkgA2 GLY 88 H 0.10 -0.02 0.20 -0.55 8.43 8.17 2kkgA2 GLY 88 HA2 0.15 0.07 0.32 -0.51 4.01 4.03 2kkgA2 GLY 88 HA3 -0.07 0.23 0.88 -0.51 4.01 4.54 2kkgA2 TRP 89 H -0.48 -0.01 0.09 -0.55 7.97 7.03 2kkgA2 TRP 89 HA -0.01 0.20 0.76 -0.75 4.62 4.82 2kkgA2 TRP 89 HB2 -0.02 0.09 0.06 -0.04 3.23 3.32 2kkgA2 TRP 89 HB3 -0.03 0.12 0.02 -0.04 3.23 3.30 2kkgA2 TRP 89 HD1 -0.04 -0.12 -0.36 -0.04 7.22 6.65 2kkgA2 TRP 89 HE1 -0.06 0.04 0.03 -0.04 10.20 10.17 2kkgA2 TRP 89 HE3 -0.01 0.07 0.01 -0.04 7.59 7.62 2kkgA2 TRP 89 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 2kkgA2 TRP 89 HZ3 0.01 0.06 -0.03 -0.04 7.13 7.12 2kkgA2 TRP 89 HH2 0.01 0.04 -0.01 -0.04 7.19 7.19 2kkgA2 GLY 90 H -0.48 0.12 0.16 -0.55 8.43 7.68 2kkgA2 GLY 90 HA2 -0.07 0.27 0.86 -0.51 4.01 4.55 2kkgA2 GLY 90 HA3 0.03 0.08 0.34 -0.51 4.01 3.96 2kkgA2 GLN 91 H -0.84 -0.11 0.01 -0.55 8.47 6.98 2kkgA2 GLN 91 HA -0.43 0.24 0.54 -0.75 4.36 3.96 2kkgA2 GLN 91 HB2 -0.39 0.08 0.09 -0.04 2.15 1.89 2kkgA2 GLN 91 HB3 -1.00 0.02 0.06 -0.04 2.02 1.06 2kkgA2 GLN 91 HG2 -1.24 -0.25 0.15 -0.04 2.40 1.01 2kkgA2 GLN 91 HG3 -0.44 0.09 0.09 -0.04 2.39 2.09 2kkgA2 GLN 91 HE21 -0.35 -0.17 0.08 -0.04 6.97 6.49 2kkgA2 GLN 91 HE22 0.00 0.07 0.02 -0.04 7.69 7.73