============================================================================= 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 15.407 7.041 -9.491 -99.200 -91.000 TRP6 1 1.020 16.326 5.357 -8.118 -99.200 -91.000 HIS 5 0.900 18.558 1.235 -3.090 -99.200 -91.000 TRP 9 1.040 9.698 -0.214 -6.272 -99.200 -91.000 TRP6 9 1.020 7.484 0.056 -7.037 -99.200 -91.000 HIS 13 0.900 11.406 -10.439 1.775 -99.200 -91.000 TRP 17 1.040 1.671 -4.802 -2.136 -99.200 -91.000 TRP6 17 1.020 0.501 -3.129 -3.318 -99.200 -91.000 HIS 21 0.900 -3.360 -13.377 3.348 -99.200 -91.000 TRP 25 1.040 -9.227 -3.722 1.045 -99.200 -91.000 TRP6 25 1.020 -9.260 -1.378 1.305 -99.200 -91.000 HIS 29 0.900 -17.228 -8.846 0.082 -99.200 -91.000 TRP 33 1.040 -19.462 0.386 2.999 -99.200 -91.000 TRP6 33 1.020 -18.715 2.035 4.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA16 TRP 57 H 0.22 0.02 0.07 -0.55 7.97 7.73 2kkgA16 TRP 57 HA -0.07 -0.03 0.14 -0.75 4.62 3.91 2kkgA16 TRP 57 HB2 -0.05 0.01 0.05 -0.04 3.23 3.19 2kkgA16 TRP 57 HB3 -0.08 -0.01 -0.05 -0.04 3.23 3.05 2kkgA16 TRP 57 HD1 -0.05 0.03 0.03 -0.04 7.22 7.18 2kkgA16 TRP 57 HE1 -0.04 0.02 -0.02 -0.04 10.20 10.13 2kkgA16 TRP 57 HE3 -0.03 -0.05 0.01 -0.04 7.59 7.48 2kkgA16 TRP 57 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.35 2kkgA16 TRP 57 HZ3 0.10 -0.13 -0.00 -0.04 7.13 7.06 2kkgA16 TRP 57 HH2 0.09 -0.05 -0.22 -0.04 7.19 6.96 2kkgA16 GLY 58 H -0.92 0.09 0.04 -0.55 8.43 7.10 2kkgA16 GLY 58 HA2 -0.46 0.08 0.39 -0.51 4.01 3.52 2kkgA16 GLY 58 HA3 -0.39 0.07 0.38 -0.51 4.01 3.56 2kkgA16 GLN 59 H -1.27 0.20 0.13 -0.55 8.47 6.99 2kkgA16 GLN 59 HA -0.89 0.12 0.54 -0.75 4.36 3.38 2kkgA16 GLN 59 HB2 -0.48 0.08 0.09 -0.04 2.15 1.80 2kkgA16 GLN 59 HB3 -0.62 0.09 -0.19 -0.04 2.02 1.25 2kkgA16 GLN 59 HG2 -2.35 -0.23 -0.04 -0.04 2.40 -0.26 2kkgA16 GLN 59 HG3 -0.98 0.19 -0.23 -0.04 2.39 1.33 2kkgA16 GLN 59 HE21 -0.16 0.07 -0.03 -0.04 6.97 6.81 2kkgA16 GLN 59 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.56 2kkgA16 PRO 60 HA 0.00 0.12 0.41 -0.51 4.44 4.47 2kkgA16 PRO 60 HB2 -0.01 -0.21 -0.23 -0.04 2.28 1.79 2kkgA16 PRO 60 HB3 0.26 -0.05 -0.11 -0.04 2.02 2.09 2kkgA16 PRO 60 HG2 0.00 0.08 -0.02 -0.04 2.03 2.05 2kkgA16 PRO 60 HG3 0.22 0.09 -0.01 -0.04 2.03 2.29 2kkgA16 PRO 60 HD2 -0.21 0.15 0.19 -0.04 3.68 3.77 2kkgA16 PRO 60 HD3 -0.07 0.10 0.10 -0.04 3.65 3.73 2kkgA16 HIS 61 H -0.06 0.10 0.20 -0.55 8.41 8.11 2kkgA16 HIS 61 HA 0.40 0.22 0.74 -0.75 4.63 5.24 2kkgA16 HIS 61 HB2 0.17 0.04 0.05 -0.04 3.26 3.49 2kkgA16 HIS 61 HB3 0.44 0.04 0.07 -0.04 3.20 3.71 2kkgA16 HIS 61 HD2 0.24 0.04 0.11 -0.04 6.97 7.32 2kkgA16 HIS 61 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 2kkgA16 GLY 62 H -0.53 -0.11 0.07 -0.55 8.43 7.30 2kkgA16 GLY 62 HA2 -0.02 0.16 0.37 -0.51 4.01 4.02 2kkgA16 GLY 62 HA3 -0.02 0.07 0.36 -0.51 4.01 3.92 2kkgA16 GLY 63 H -0.15 -0.00 -0.06 -0.55 8.43 7.67 2kkgA16 GLY 63 HA2 -0.08 0.14 0.44 -0.51 4.01 4.00 2kkgA16 GLY 63 HA3 -0.13 0.06 0.41 -0.51 4.01 3.85 2kkgA16 GLY 64 H -0.10 0.22 0.16 -0.55 8.43 8.16 2kkgA16 GLY 64 HA2 0.05 0.12 0.49 -0.51 4.01 4.17 2kkgA16 GLY 64 HA3 -0.18 0.09 0.34 -0.51 4.01 3.75 2kkgA16 TRP 65 H -0.61 0.03 0.07 -0.55 7.97 6.91 2kkgA16 TRP 65 HA -0.07 0.20 0.74 -0.75 4.62 4.73 2kkgA16 TRP 65 HB2 -0.13 0.08 0.01 -0.04 3.23 3.15 2kkgA16 TRP 65 HB3 -0.10 0.09 -0.06 -0.04 3.23 3.13 2kkgA16 TRP 65 HD1 -0.16 -0.08 -0.45 -0.04 7.22 6.49 2kkgA16 TRP 65 HE1 -0.16 0.08 0.01 -0.04 10.20 10.09 2kkgA16 TRP 65 HE3 -0.19 0.06 -0.01 -0.04 7.59 7.41 2kkgA16 TRP 65 HZ2 -0.13 0.05 0.01 -0.04 7.44 7.32 2kkgA16 TRP 65 HZ3 -0.20 0.04 -0.03 -0.04 7.13 6.89 2kkgA16 TRP 65 HH2 -0.14 0.03 -0.01 -0.04 7.19 7.03 2kkgA16 GLY 66 H -0.65 0.11 0.14 -0.55 8.43 7.49 2kkgA16 GLY 66 HA2 -0.27 0.29 0.89 -0.51 4.01 4.41 2kkgA16 GLY 66 HA3 -0.32 0.02 0.32 -0.51 4.01 3.52 2kkgA16 GLN 67 H -0.93 -0.18 -0.03 -0.55 8.47 6.78 2kkgA16 GLN 67 HA -0.86 0.13 0.56 -0.75 4.36 3.43 2kkgA16 GLN 67 HB2 -0.42 0.12 0.09 -0.04 2.15 1.90 2kkgA16 GLN 67 HB3 -0.98 -0.08 0.10 -0.04 2.02 1.02 2kkgA16 GLN 67 HG2 -0.59 -0.33 0.05 -0.04 2.40 1.49 2kkgA16 GLN 67 HG3 -0.31 0.22 -0.27 -0.04 2.39 2.00 2kkgA16 GLN 67 HE21 -0.81 -0.13 0.08 -0.04 6.97 6.07 2kkgA16 GLN 67 HE22 -0.18 0.09 0.07 -0.04 7.69 7.63 2kkgA16 PRO 68 HA 0.05 0.15 0.37 -0.51 4.44 4.49 2kkgA16 PRO 68 HB2 0.08 -0.21 -0.22 -0.04 2.28 1.89 2kkgA16 PRO 68 HB3 0.32 -0.03 -0.08 -0.04 2.02 2.19 2kkgA16 PRO 68 HG2 0.04 0.07 -0.02 -0.04 2.03 2.08 2kkgA16 PRO 68 HG3 0.26 0.08 -0.00 -0.04 2.03 2.33 2kkgA16 PRO 68 HD2 -0.15 0.08 0.19 -0.04 3.68 3.76 2kkgA16 PRO 68 HD3 -0.02 0.13 0.16 -0.04 3.65 3.87 2kkgA16 HIS 69 H 0.09 0.11 0.17 -0.55 8.41 8.23 2kkgA16 HIS 69 HA -0.06 0.22 0.72 -0.75 4.63 4.76 2kkgA16 HIS 69 HB2 -0.05 0.04 0.03 -0.04 3.26 3.25 2kkgA16 HIS 69 HB3 -0.03 -0.03 0.07 -0.04 3.20 3.17 2kkgA16 HIS 69 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.87 2kkgA16 HIS 69 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.70 2kkgA16 GLY 70 H 0.01 -0.10 0.04 -0.55 8.43 7.84 2kkgA16 GLY 70 HA2 -0.06 0.15 0.36 -0.51 4.01 3.95 2kkgA16 GLY 70 HA3 -0.15 0.07 0.36 -0.51 4.01 3.78 2kkgA16 GLY 71 H -0.00 0.03 -0.08 -0.55 8.43 7.83 2kkgA16 GLY 71 HA2 -0.06 0.12 0.41 -0.51 4.01 3.97 2kkgA16 GLY 71 HA3 -0.08 0.07 0.43 -0.51 4.01 3.92 2kkgA16 GLY 72 H -0.03 0.22 0.14 -0.55 8.43 8.21 2kkgA16 GLY 72 HA2 0.08 0.10 0.47 -0.51 4.01 4.15 2kkgA16 GLY 72 HA3 -0.21 0.11 0.33 -0.51 4.01 3.73 2kkgA16 TRP 73 H -0.60 0.05 0.07 -0.55 7.97 6.95 2kkgA16 TRP 73 HA -0.11 0.19 0.74 -0.75 4.62 4.68 2kkgA16 TRP 73 HB2 -0.11 0.04 0.07 -0.04 3.23 3.19 2kkgA16 TRP 73 HB3 -0.10 0.13 -0.01 -0.04 3.23 3.21 2kkgA16 TRP 73 HD1 -0.12 -0.09 -0.40 -0.04 7.22 6.57 2kkgA16 TRP 73 HE1 -0.12 0.05 0.05 -0.04 10.20 10.14 2kkgA16 TRP 73 HE3 -0.09 0.06 0.07 -0.04 7.59 7.59 2kkgA16 TRP 73 HZ2 -0.07 0.03 0.03 -0.04 7.44 7.39 2kkgA16 TRP 73 HZ3 -0.03 0.03 0.02 -0.04 7.13 7.10 2kkgA16 TRP 73 HH2 -0.01 0.02 0.02 -0.04 7.19 7.18 2kkgA16 GLY 74 H -0.60 0.05 0.21 -0.55 8.43 7.55 2kkgA16 GLY 74 HA2 -0.29 0.26 0.88 -0.51 4.01 4.35 2kkgA16 GLY 74 HA3 -0.24 0.01 0.31 -0.51 4.01 3.59 2kkgA16 GLN 75 H -1.13 -0.19 0.12 -0.55 8.47 6.73 2kkgA16 GLN 75 HA -0.38 0.07 0.41 -0.75 4.36 3.70 2kkgA16 GLN 75 HB2 -0.31 0.10 0.12 -0.04 2.15 2.02 2kkgA16 GLN 75 HB3 -0.79 -0.05 0.16 -0.04 2.02 1.29 2kkgA16 GLN 75 HG2 -0.68 -0.35 0.06 -0.04 2.40 1.40 2kkgA16 GLN 75 HG3 -0.32 0.25 -0.20 -0.04 2.39 2.07 2kkgA16 GLN 75 HE21 -0.97 -0.31 0.16 -0.04 6.97 5.80 2kkgA16 GLN 75 HE22 -0.11 0.10 0.10 -0.04 7.69 7.74 2kkgA16 PRO 76 HA 0.02 0.14 0.36 -0.51 4.44 4.45 2kkgA16 PRO 76 HB2 0.12 -0.17 0.01 -0.04 2.28 2.20 2kkgA16 PRO 76 HB3 0.35 0.05 0.02 -0.04 2.02 2.41 2kkgA16 PRO 76 HG2 0.04 0.08 0.09 -0.04 2.03 2.21 2kkgA16 PRO 76 HG3 0.15 -0.00 0.15 -0.04 2.03 2.28 2kkgA16 PRO 76 HD2 -0.08 0.09 0.23 -0.04 3.68 3.88 2kkgA16 PRO 76 HD3 0.13 0.14 0.19 -0.04 3.65 4.07 2kkgA16 HIS 77 H 0.11 0.15 0.15 -0.55 8.41 8.28 2kkgA16 HIS 77 HA -0.05 0.23 0.84 -0.75 4.63 4.90 2kkgA16 HIS 77 HB2 -0.05 0.03 0.00 -0.04 3.26 3.21 2kkgA16 HIS 77 HB3 -0.02 0.02 0.00 -0.04 3.20 3.16 2kkgA16 HIS 77 HD2 -0.03 0.02 0.14 -0.04 6.97 7.05 2kkgA16 HIS 77 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 2kkgA16 GLY 78 H 0.09 0.06 0.05 -0.55 8.43 8.09 2kkgA16 GLY 78 HA2 0.00 0.24 0.85 -0.51 4.01 4.59 2kkgA16 GLY 78 HA3 -0.00 0.04 0.33 -0.51 4.01 3.87 2kkgA16 GLY 79 H 0.07 0.01 -0.27 -0.55 8.43 7.69 2kkgA16 GLY 79 HA2 0.07 -0.05 0.32 -0.51 4.01 3.85 2kkgA16 GLY 79 HA3 0.07 0.22 0.75 -0.51 4.01 4.54 2kkgA16 GLY 80 H 0.11 0.04 0.11 -0.55 8.43 8.15 2kkgA16 GLY 80 HA2 0.11 0.00 0.35 -0.51 4.01 3.96 2kkgA16 GLY 80 HA3 -0.08 0.14 0.36 -0.51 4.01 3.92 2kkgA16 TRP 81 H -0.58 -0.04 0.09 -0.55 7.97 6.90 2kkgA16 TRP 81 HA -0.07 0.22 0.71 -0.75 4.62 4.73 2kkgA16 TRP 81 HB2 -0.10 0.05 0.05 -0.04 3.23 3.19 2kkgA16 TRP 81 HB3 -0.07 0.10 -0.00 -0.04 3.23 3.21 2kkgA16 TRP 81 HD1 -0.08 -0.10 -0.40 -0.04 7.22 6.60 2kkgA16 TRP 81 HE1 -0.09 0.01 0.00 -0.04 10.20 10.09 2kkgA16 TRP 81 HE3 -0.11 0.06 0.02 -0.04 7.59 7.53 2kkgA16 TRP 81 HZ2 -0.05 0.01 -0.01 -0.04 7.44 7.35 2kkgA16 TRP 81 HZ3 -0.07 0.03 -0.01 -0.04 7.13 7.04 2kkgA16 TRP 81 HH2 -0.03 0.02 -0.01 -0.04 7.19 7.12 2kkgA16 GLY 82 H -0.64 0.11 0.15 -0.55 8.43 7.51 2kkgA16 GLY 82 HA2 -0.33 0.28 0.89 -0.51 4.01 4.33 2kkgA16 GLY 82 HA3 -0.28 0.02 0.34 -0.51 4.01 3.58 2kkgA16 GLN 83 H -0.87 -0.14 -0.04 -0.55 8.47 6.87 2kkgA16 GLN 83 HA -0.54 0.18 0.73 -0.75 4.36 3.98 2kkgA16 GLN 83 HB2 -0.37 0.12 0.07 -0.04 2.15 1.93 2kkgA16 GLN 83 HB3 -0.87 -0.07 0.06 -0.04 2.02 1.10 2kkgA16 GLN 83 HG2 -0.70 -0.31 0.08 -0.04 2.40 1.43 2kkgA16 GLN 83 HG3 -0.41 0.25 -0.23 -0.04 2.39 1.96 2kkgA16 GLN 83 HE21 -0.20 0.11 -0.02 -0.04 6.97 6.82 2kkgA16 GLN 83 HE22 -0.11 -0.01 0.00 -0.04 7.69 7.53 2kkgA16 PRO 84 HA -0.05 0.10 0.33 -0.51 4.44 4.31 2kkgA16 PRO 84 HB2 0.07 -0.22 -0.38 -0.04 2.28 1.71 2kkgA16 PRO 84 HB3 0.33 -0.08 -0.18 -0.04 2.02 2.05 2kkgA16 PRO 84 HG2 0.01 0.06 -0.06 -0.04 2.03 2.00 2kkgA16 PRO 84 HG3 0.17 0.14 -0.03 -0.04 2.03 2.27 2kkgA16 PRO 84 HD2 -0.12 0.08 0.18 -0.04 3.68 3.77 2kkgA16 PRO 84 HD3 0.11 0.13 0.15 -0.04 3.65 4.00 2kkgA16 HIS 85 H 0.03 0.10 0.20 -0.55 8.41 8.19 2kkgA16 HIS 85 HA -0.04 0.23 0.76 -0.75 4.63 4.83 2kkgA16 HIS 85 HB2 -0.01 -0.04 0.13 -0.04 3.26 3.30 2kkgA16 HIS 85 HB3 -0.01 0.02 -0.00 -0.04 3.20 3.17 2kkgA16 HIS 85 HD2 -0.04 -0.02 -0.04 -0.04 6.97 6.82 2kkgA16 HIS 85 HE1 -0.04 0.06 -0.03 -0.04 7.75 7.69 2kkgA16 GLY 86 H 0.09 -0.09 0.16 -0.55 8.43 8.04 2kkgA16 GLY 86 HA2 0.04 0.28 0.91 -0.51 4.01 4.73 2kkgA16 GLY 86 HA3 0.05 0.02 0.31 -0.51 4.01 3.87 2kkgA16 GLY 87 H 0.06 -0.11 0.04 -0.55 8.43 7.87 2kkgA16 GLY 87 HA2 0.02 0.12 0.32 -0.51 4.01 3.96 2kkgA16 GLY 87 HA3 0.01 0.11 0.38 -0.51 4.01 4.00 2kkgA16 GLY 88 H 0.05 0.13 0.16 -0.55 8.43 8.22 2kkgA16 GLY 88 HA2 0.14 0.19 0.64 -0.51 4.01 4.47 2kkgA16 GLY 88 HA3 -0.09 0.04 0.33 -0.51 4.01 3.78 2kkgA16 TRP 89 H -0.50 0.01 0.08 -0.55 7.97 7.02 2kkgA16 TRP 89 HA -0.03 0.19 0.76 -0.75 4.62 4.79 2kkgA16 TRP 89 HB2 -0.03 0.08 0.05 -0.04 3.23 3.28 2kkgA16 TRP 89 HB3 -0.06 0.11 -0.01 -0.04 3.23 3.24 2kkgA16 TRP 89 HD1 -0.09 -0.09 -0.42 -0.04 7.22 6.58 2kkgA16 TRP 89 HE1 -0.09 0.06 0.04 -0.04 10.20 10.16 2kkgA16 TRP 89 HE3 -0.03 0.07 -0.00 -0.04 7.59 7.59 2kkgA16 TRP 89 HZ2 -0.05 0.02 0.03 -0.04 7.44 7.39 2kkgA16 TRP 89 HZ3 -0.01 0.05 -0.04 -0.04 7.13 7.09 2kkgA16 TRP 89 HH2 -0.02 0.02 -0.01 -0.04 7.19 7.15 2kkgA16 GLY 90 H -0.48 0.10 0.15 -0.55 8.43 7.65 2kkgA16 GLY 90 HA2 -0.10 0.25 0.80 -0.51 4.01 4.46 2kkgA16 GLY 90 HA3 0.03 0.05 0.34 -0.51 4.01 3.91 2kkgA16 GLN 91 H -0.92 -0.16 0.02 -0.55 8.47 6.86 2kkgA16 GLN 91 HA -0.56 0.17 0.31 -0.75 4.36 3.53 2kkgA16 GLN 91 HB2 -0.47 0.03 0.09 -0.04 2.15 1.76 2kkgA16 GLN 91 HB3 -0.45 0.09 0.09 -0.04 2.02 1.70 2kkgA16 GLN 91 HG2 -2.42 0.04 0.05 -0.04 2.40 0.03 2kkgA16 GLN 91 HG3 -1.64 -0.25 0.14 -0.04 2.39 0.60 2kkgA16 GLN 91 HE21 -0.26 0.01 0.04 -0.04 6.97 6.72 2kkgA16 GLN 91 HE22 -0.02 0.04 0.04 -0.04 7.69 7.71