============================================================================= 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 11.885 1.498 -8.689 -99.200 -91.000 TRP6 1 1.020 12.558 3.741 -8.973 -99.200 -91.000 HIS 5 0.900 19.064 2.813 -7.969 -99.200 -91.000 TRP 9 1.040 10.599 -2.813 -7.219 -99.200 -91.000 TRP6 9 1.020 8.823 -3.355 -8.674 -99.200 -91.000 HIS 13 0.900 10.731 -6.860 4.348 -99.200 -91.000 TRP 17 1.040 1.852 -5.773 -3.128 -99.200 -91.000 TRP6 17 1.020 0.889 -4.843 -5.071 -99.200 -91.000 HIS 21 0.900 -6.517 -8.916 5.380 -99.200 -91.000 TRP 25 1.040 -8.368 -4.178 -2.378 -99.200 -91.000 TRP6 25 1.020 -8.119 -2.408 -3.917 -99.200 -91.000 HIS 29 0.900 -16.171 -5.479 1.528 -99.200 -91.000 TRP 33 1.040 -16.187 2.354 -3.436 -99.200 -91.000 TRP6 33 1.020 -14.574 3.862 -4.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA11 TRP 57 H 0.13 0.02 0.03 -0.55 7.97 7.61 2kkgA11 TRP 57 HA -0.24 -0.07 0.16 -0.75 4.62 3.72 2kkgA11 TRP 57 HB2 -0.21 0.00 -0.01 -0.04 3.23 2.98 2kkgA11 TRP 57 HB3 -1.00 -0.03 -0.10 -0.04 3.23 2.06 2kkgA11 TRP 57 HD1 -1.24 -0.04 -0.33 -0.04 7.22 5.57 2kkgA11 TRP 57 HE1 -0.17 0.10 -0.40 -0.04 10.20 9.69 2kkgA11 TRP 57 HE3 -0.15 0.05 0.05 -0.04 7.59 7.49 2kkgA11 TRP 57 HZ2 -0.34 0.03 0.05 -0.04 7.44 7.13 2kkgA11 TRP 57 HZ3 -0.12 0.03 0.02 -0.04 7.13 7.02 2kkgA11 TRP 57 HH2 -0.20 0.03 0.02 -0.04 7.19 7.00 2kkgA11 GLY 58 H -1.66 0.07 0.05 -0.55 8.43 6.35 2kkgA11 GLY 58 HA2 -0.55 0.11 0.47 -0.51 4.01 3.53 2kkgA11 GLY 58 HA3 -0.91 0.01 0.34 -0.51 4.01 2.93 2kkgA11 GLN 59 H -1.76 0.12 0.04 -0.55 8.47 6.32 2kkgA11 GLN 59 HA -0.47 0.10 0.30 -0.75 4.36 3.53 2kkgA11 GLN 59 HB2 -0.07 0.05 0.06 -0.04 2.15 2.14 2kkgA11 GLN 59 HB3 -0.26 0.24 -0.08 -0.04 2.02 1.88 2kkgA11 GLN 59 HG2 -0.25 -0.15 -0.21 -0.04 2.40 1.76 2kkgA11 GLN 59 HG3 0.04 0.07 -0.37 -0.04 2.39 2.08 2kkgA11 GLN 59 HE21 -0.19 -0.07 -0.15 -0.04 6.97 6.51 2kkgA11 GLN 59 HE22 -0.10 0.00 -0.07 -0.04 7.69 7.48 2kkgA11 PRO 60 HA 0.50 0.09 0.36 -0.51 4.44 4.88 2kkgA11 PRO 60 HB2 0.24 -0.24 -0.29 -0.04 2.28 1.95 2kkgA11 PRO 60 HB3 0.54 -0.07 -0.28 -0.04 2.02 2.17 2kkgA11 PRO 60 HG2 0.21 0.03 0.13 -0.04 2.03 2.35 2kkgA11 PRO 60 HG3 0.40 0.10 0.13 -0.04 2.03 2.62 2kkgA11 PRO 60 HD2 0.12 0.15 0.18 -0.04 3.68 4.09 2kkgA11 PRO 60 HD3 0.38 0.08 0.08 -0.04 3.65 4.15 2kkgA11 HIS 61 H 0.37 0.20 0.17 -0.55 8.41 8.60 2kkgA11 HIS 61 HA 0.07 0.19 0.61 -0.75 4.63 4.75 2kkgA11 HIS 61 HB2 0.16 -0.02 0.12 -0.04 3.26 3.48 2kkgA11 HIS 61 HB3 0.08 0.02 0.15 -0.04 3.20 3.40 2kkgA11 HIS 61 HD2 0.01 0.06 -0.37 -0.04 6.97 6.63 2kkgA11 HIS 61 HE1 0.00 -0.01 0.00 -0.04 7.75 7.69 2kkgA11 GLY 62 H 0.18 -0.09 -0.42 -0.55 8.43 7.56 2kkgA11 GLY 62 HA2 0.06 0.11 0.29 -0.51 4.01 3.96 2kkgA11 GLY 62 HA3 0.07 0.07 0.39 -0.51 4.01 4.04 2kkgA11 GLY 63 H 0.11 0.13 -0.10 -0.55 8.43 8.03 2kkgA11 GLY 63 HA2 0.03 0.07 0.31 -0.51 4.01 3.90 2kkgA11 GLY 63 HA3 0.00 0.15 0.78 -0.51 4.01 4.43 2kkgA11 GLY 64 H 0.02 0.20 0.03 -0.55 8.43 8.13 2kkgA11 GLY 64 HA2 0.20 0.21 0.82 -0.51 4.01 4.73 2kkgA11 GLY 64 HA3 -0.12 0.07 0.28 -0.51 4.01 3.73 2kkgA11 TRP 65 H -0.56 0.07 0.03 -0.55 7.97 6.96 2kkgA11 TRP 65 HA -0.23 0.19 0.70 -0.75 4.62 4.53 2kkgA11 TRP 65 HB2 -0.22 0.05 0.01 -0.04 3.23 3.02 2kkgA11 TRP 65 HB3 -0.31 0.08 -0.07 -0.04 3.23 2.89 2kkgA11 TRP 65 HD1 0.15 -0.03 -0.48 -0.04 7.22 6.83 2kkgA11 TRP 65 HE1 0.07 0.11 0.00 -0.04 10.20 10.33 2kkgA11 TRP 65 HE3 -0.06 0.04 0.01 -0.04 7.59 7.54 2kkgA11 TRP 65 HZ2 0.01 0.06 0.00 -0.04 7.44 7.46 2kkgA11 TRP 65 HZ3 -0.06 0.03 -0.01 -0.04 7.13 7.05 2kkgA11 TRP 65 HH2 -0.02 0.04 -0.00 -0.04 7.19 7.17 2kkgA11 GLY 66 H -0.63 0.05 0.17 -0.55 8.43 7.47 2kkgA11 GLY 66 HA2 -0.35 0.26 0.87 -0.51 4.01 4.28 2kkgA11 GLY 66 HA3 -0.43 0.01 0.29 -0.51 4.01 3.37 2kkgA11 GLN 67 H -1.28 -0.19 0.09 -0.55 8.47 6.54 2kkgA11 GLN 67 HA -0.85 0.08 0.38 -0.75 4.36 3.22 2kkgA11 GLN 67 HB2 -0.38 0.13 0.09 -0.04 2.15 1.95 2kkgA11 GLN 67 HB3 -0.90 -0.05 0.13 -0.04 2.02 1.15 2kkgA11 GLN 67 HG2 -0.72 -0.37 0.04 -0.04 2.40 1.31 2kkgA11 GLN 67 HG3 -0.32 0.24 -0.27 -0.04 2.39 1.99 2kkgA11 GLN 67 HE21 -0.15 -0.02 -0.09 -0.04 6.97 6.67 2kkgA11 GLN 67 HE22 -0.06 0.07 0.00 -0.04 7.69 7.66 2kkgA11 PRO 68 HA 0.07 0.16 0.32 -0.51 4.44 4.48 2kkgA11 PRO 68 HB2 0.10 -0.31 -0.35 -0.04 2.28 1.67 2kkgA11 PRO 68 HB3 0.35 -0.07 -0.29 -0.04 2.02 1.97 2kkgA11 PRO 68 HG2 0.06 0.02 0.01 -0.04 2.03 2.08 2kkgA11 PRO 68 HG3 0.24 0.14 0.10 -0.04 2.03 2.47 2kkgA11 PRO 68 HD2 -0.12 0.06 0.19 -0.04 3.68 3.77 2kkgA11 PRO 68 HD3 0.11 0.09 0.15 -0.04 3.65 3.95 2kkgA11 HIS 69 H 0.10 0.14 0.14 -0.55 8.41 8.26 2kkgA11 HIS 69 HA -0.05 0.21 0.72 -0.75 4.63 4.75 2kkgA11 HIS 69 HB2 -0.05 0.04 0.02 -0.04 3.26 3.24 2kkgA11 HIS 69 HB3 -0.02 -0.02 0.06 -0.04 3.20 3.18 2kkgA11 HIS 69 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.88 2kkgA11 HIS 69 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.70 2kkgA11 GLY 70 H 0.03 -0.05 0.04 -0.55 8.43 7.91 2kkgA11 GLY 70 HA2 -0.06 0.21 0.57 -0.51 4.01 4.22 2kkgA11 GLY 70 HA3 -0.12 0.04 0.31 -0.51 4.01 3.73 2kkgA11 GLY 71 H 0.03 0.04 -0.15 -0.55 8.43 7.81 2kkgA11 GLY 71 HA2 0.01 0.09 0.33 -0.51 4.01 3.93 2kkgA11 GLY 71 HA3 -0.00 0.08 0.54 -0.51 4.01 4.12 2kkgA11 GLY 72 H 0.02 0.17 0.06 -0.55 8.43 8.14 2kkgA11 GLY 72 HA2 0.13 0.22 0.86 -0.51 4.01 4.71 2kkgA11 GLY 72 HA3 -0.11 0.07 0.29 -0.51 4.01 3.74 2kkgA11 TRP 73 H -0.57 0.04 0.06 -0.55 7.97 6.95 2kkgA11 TRP 73 HA -0.08 0.18 0.74 -0.75 4.62 4.70 2kkgA11 TRP 73 HB2 -0.12 0.03 0.07 -0.04 3.23 3.16 2kkgA11 TRP 73 HB3 -0.11 0.16 -0.01 -0.04 3.23 3.23 2kkgA11 TRP 73 HD1 -0.11 -0.07 -0.40 -0.04 7.22 6.60 2kkgA11 TRP 73 HE1 -0.11 0.06 0.04 -0.04 10.20 10.15 2kkgA11 TRP 73 HE3 -0.15 0.06 0.06 -0.04 7.59 7.51 2kkgA11 TRP 73 HZ2 -0.08 0.03 0.01 -0.04 7.44 7.35 2kkgA11 TRP 73 HZ3 -0.11 0.02 0.01 -0.04 7.13 7.00 2kkgA11 TRP 73 HH2 -0.06 0.02 -0.00 -0.04 7.19 7.11 2kkgA11 GLY 74 H -0.64 0.07 0.20 -0.55 8.43 7.51 2kkgA11 GLY 74 HA2 -0.31 0.24 0.85 -0.51 4.01 4.27 2kkgA11 GLY 74 HA3 -0.42 0.01 0.31 -0.51 4.01 3.40 2kkgA11 GLN 75 H -1.20 -0.17 0.09 -0.55 8.47 6.64 2kkgA11 GLN 75 HA -0.74 0.09 0.41 -0.75 4.36 3.37 2kkgA11 GLN 75 HB2 -0.37 0.14 0.07 -0.04 2.15 1.95 2kkgA11 GLN 75 HB3 -0.84 -0.06 0.12 -0.04 2.02 1.20 2kkgA11 GLN 75 HG2 -0.69 -0.36 0.04 -0.04 2.40 1.34 2kkgA11 GLN 75 HG3 -0.31 0.21 -0.30 -0.04 2.39 1.94 2kkgA11 GLN 75 HE21 -0.19 -0.11 -0.03 -0.04 6.97 6.60 2kkgA11 GLN 75 HE22 -0.09 0.09 0.03 -0.04 7.69 7.68 2kkgA11 PRO 76 HA -0.05 0.10 0.32 -0.51 4.44 4.31 2kkgA11 PRO 76 HB2 -0.02 -0.11 -0.48 -0.04 2.28 1.62 2kkgA11 PRO 76 HB3 0.27 -0.14 -0.29 -0.04 2.02 1.83 2kkgA11 PRO 76 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2kkgA11 PRO 76 HG3 0.19 0.09 0.13 -0.04 2.03 2.40 2kkgA11 PRO 76 HD2 -0.13 0.06 0.18 -0.04 3.68 3.75 2kkgA11 PRO 76 HD3 0.09 0.08 0.16 -0.04 3.65 3.94 2kkgA11 HIS 77 H -0.40 0.12 0.15 -0.55 8.41 7.74 2kkgA11 HIS 77 HA -0.05 0.20 0.65 -0.75 4.63 4.67 2kkgA11 HIS 77 HB2 -0.03 0.03 0.02 -0.04 3.26 3.24 2kkgA11 HIS 77 HB3 -0.05 0.03 0.02 -0.04 3.20 3.16 2kkgA11 HIS 77 HD2 -0.02 0.08 0.05 -0.04 6.97 7.03 2kkgA11 HIS 77 HE1 0.00 0.01 -0.00 -0.04 7.75 7.72 2kkgA11 GLY 78 H -0.59 -0.12 0.07 -0.55 8.43 7.24 2kkgA11 GLY 78 HA2 -0.01 0.28 0.93 -0.51 4.01 4.69 2kkgA11 GLY 78 HA3 -0.06 0.00 0.27 -0.51 4.01 3.71 2kkgA11 GLY 79 H -0.22 -0.10 0.02 -0.55 8.43 7.59 2kkgA11 GLY 79 HA2 -0.06 0.21 0.61 -0.51 4.01 4.26 2kkgA11 GLY 79 HA3 -0.11 0.01 0.31 -0.51 4.01 3.72 2kkgA11 GLY 80 H -0.05 0.13 0.11 -0.55 8.43 8.07 2kkgA11 GLY 80 HA2 0.11 0.25 0.89 -0.51 4.01 4.75 2kkgA11 GLY 80 HA3 -0.03 0.05 0.30 -0.51 4.01 3.83 2kkgA11 TRP 81 H -0.56 0.04 0.07 -0.55 7.97 6.97 2kkgA11 TRP 81 HA -0.08 0.18 0.75 -0.75 4.62 4.72 2kkgA11 TRP 81 HB2 -0.12 0.04 0.07 -0.04 3.23 3.18 2kkgA11 TRP 81 HB3 -0.10 0.15 -0.01 -0.04 3.23 3.23 2kkgA11 TRP 81 HD1 -0.13 -0.06 -0.40 -0.04 7.22 6.59 2kkgA11 TRP 81 HE1 -0.13 0.06 0.05 -0.04 10.20 10.14 2kkgA11 TRP 81 HE3 -0.16 0.06 0.06 -0.04 7.59 7.51 2kkgA11 TRP 81 HZ2 -0.10 0.03 0.01 -0.04 7.44 7.34 2kkgA11 TRP 81 HZ3 -0.14 0.02 0.01 -0.04 7.13 6.99 2kkgA11 TRP 81 HH2 -0.08 0.02 0.00 -0.04 7.19 7.09 2kkgA11 GLY 82 H -0.67 0.07 0.20 -0.55 8.43 7.48 2kkgA11 GLY 82 HA2 -0.32 0.25 0.87 -0.51 4.01 4.30 2kkgA11 GLY 82 HA3 -0.42 0.02 0.31 -0.51 4.01 3.41 2kkgA11 GLN 83 H -1.26 -0.18 0.10 -0.55 8.47 6.59 2kkgA11 GLN 83 HA -0.83 0.08 0.38 -0.75 4.36 3.24 2kkgA11 GLN 83 HB2 -0.38 0.13 0.09 -0.04 2.15 1.94 2kkgA11 GLN 83 HB3 -0.88 -0.05 0.13 -0.04 2.02 1.18 2kkgA11 GLN 83 HG2 -0.62 -0.33 0.02 -0.04 2.40 1.42 2kkgA11 GLN 83 HG3 -0.26 0.21 -0.28 -0.04 2.39 2.01 2kkgA11 GLN 83 HE21 -0.09 0.00 -0.10 -0.04 6.97 6.74 2kkgA11 GLN 83 HE22 -0.09 0.08 -0.02 -0.04 7.69 7.63 2kkgA11 PRO 84 HA -0.10 0.13 0.35 -0.51 4.44 4.31 2kkgA11 PRO 84 HB2 0.07 -0.23 -0.32 -0.04 2.28 1.76 2kkgA11 PRO 84 HB3 0.31 -0.11 -0.25 -0.04 2.02 1.93 2kkgA11 PRO 84 HG2 0.04 0.02 0.08 -0.04 2.03 2.14 2kkgA11 PRO 84 HG3 0.24 0.07 0.15 -0.04 2.03 2.45 2kkgA11 PRO 84 HD2 -0.13 0.07 0.20 -0.04 3.68 3.78 2kkgA11 PRO 84 HD3 0.08 0.08 0.17 -0.04 3.65 3.94 2kkgA11 HIS 85 H -0.10 0.15 0.15 -0.55 8.41 8.06 2kkgA11 HIS 85 HA -0.06 0.20 0.69 -0.75 4.63 4.70 2kkgA11 HIS 85 HB2 -0.02 -0.02 0.08 -0.04 3.26 3.26 2kkgA11 HIS 85 HB3 -0.03 0.02 0.02 -0.04 3.20 3.17 2kkgA11 HIS 85 HD2 -0.03 0.00 -0.02 -0.04 6.97 6.88 2kkgA11 HIS 85 HE1 -0.14 -0.19 -0.15 -0.04 7.75 7.23 2kkgA11 GLY 86 H 0.06 -0.02 0.02 -0.55 8.43 7.94 2kkgA11 GLY 86 HA2 0.03 0.23 0.64 -0.51 4.01 4.40 2kkgA11 GLY 86 HA3 0.04 0.03 0.32 -0.51 4.01 3.89 2kkgA11 GLY 87 H 0.04 0.08 -0.18 -0.55 8.43 7.83 2kkgA11 GLY 87 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 2kkgA11 GLY 87 HA3 0.01 0.08 0.58 -0.51 4.01 4.17 2kkgA11 GLY 88 H 0.02 0.18 0.07 -0.55 8.43 8.15 2kkgA11 GLY 88 HA2 0.12 0.25 0.91 -0.51 4.01 4.78 2kkgA11 GLY 88 HA3 -0.11 -0.01 0.34 -0.51 4.01 3.71 2kkgA11 TRP 89 H -0.53 -0.04 0.08 -0.55 7.97 6.94 2kkgA11 TRP 89 HA -0.07 0.21 0.75 -0.75 4.62 4.76 2kkgA11 TRP 89 HB2 -0.07 0.05 0.06 -0.04 3.23 3.23 2kkgA11 TRP 89 HB3 -0.12 0.18 0.01 -0.04 3.23 3.26 2kkgA11 TRP 89 HD1 -0.12 -0.05 -0.40 -0.04 7.22 6.61 2kkgA11 TRP 89 HE1 -0.11 0.06 0.05 -0.04 10.20 10.16 2kkgA11 TRP 89 HE3 -0.04 0.07 0.01 -0.04 7.59 7.59 2kkgA11 TRP 89 HZ2 -0.06 0.03 -0.00 -0.04 7.44 7.36 2kkgA11 TRP 89 HZ3 -0.01 0.05 -0.05 -0.04 7.13 7.09 2kkgA11 TRP 89 HH2 -0.01 0.03 -0.03 -0.04 7.19 7.14 2kkgA11 GLY 90 H -0.50 0.13 0.16 -0.55 8.43 7.68 2kkgA11 GLY 90 HA2 -0.09 0.26 0.85 -0.51 4.01 4.51 2kkgA11 GLY 90 HA3 0.03 0.09 0.34 -0.51 4.01 3.95 2kkgA11 GLN 91 H -0.92 -0.09 0.02 -0.55 8.47 6.93 2kkgA11 GLN 91 HA -0.56 0.14 0.25 -0.75 4.36 3.44 2kkgA11 GLN 91 HB2 -0.37 0.08 0.08 -0.04 2.15 1.91 2kkgA11 GLN 91 HB3 -0.87 0.02 0.10 -0.04 2.02 1.22 2kkgA11 GLN 91 HG2 -0.74 -0.26 0.11 -0.04 2.40 1.46 2kkgA11 GLN 91 HG3 -0.35 0.07 -0.00 -0.04 2.39 2.07 2kkgA11 GLN 91 HE21 -0.36 -0.08 0.09 -0.04 6.97 6.57 2kkgA11 GLN 91 HE22 -0.13 0.08 0.01 -0.04 7.69 7.62