============================================================================= 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 16.122 3.900 -8.118 -99.200 -91.000 TRP6 1 1.020 14.279 2.431 -8.238 -99.200 -91.000 HIS 5 0.900 19.082 2.268 -5.069 -99.200 -91.000 TRP 9 1.040 11.027 -1.380 -7.053 -99.200 -91.000 TRP6 9 1.020 9.255 -1.117 -8.587 -99.200 -91.000 HIS 13 0.900 7.315 -6.595 3.354 -99.200 -91.000 TRP 17 1.040 1.468 -4.748 -3.283 -99.200 -91.000 TRP6 17 1.020 0.265 -3.741 -5.045 -99.200 -91.000 HIS 21 0.900 -2.218 -10.582 5.010 -99.200 -91.000 TRP 25 1.040 -9.191 -3.974 -1.733 -99.200 -91.000 TRP6 25 1.020 -9.545 -2.639 -3.645 -99.200 -91.000 HIS 29 0.900 -15.430 -5.431 4.439 -99.200 -91.000 TRP 33 1.040 -18.512 1.803 -0.703 -99.200 -91.000 TRP6 33 1.020 -17.481 3.749 -1.548 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA10 TRP 57 H 0.21 0.09 0.10 -0.55 7.97 7.82 2kkgA10 TRP 57 HA 0.04 -0.02 0.16 -0.75 4.62 4.03 2kkgA10 TRP 57 HB2 -0.07 0.01 0.04 -0.04 3.23 3.17 2kkgA10 TRP 57 HB3 -0.13 0.01 -0.04 -0.04 3.23 3.03 2kkgA10 TRP 57 HD1 0.11 0.01 0.04 -0.04 7.22 7.35 2kkgA10 TRP 57 HE1 -0.68 0.00 0.04 -0.04 10.20 9.53 2kkgA10 TRP 57 HE3 -0.35 0.04 -0.08 -0.04 7.59 7.16 2kkgA10 TRP 57 HZ2 -0.32 0.00 -0.04 -0.04 7.44 7.04 2kkgA10 TRP 57 HZ3 -1.11 0.01 -0.10 -0.04 7.13 5.88 2kkgA10 TRP 57 HH2 -1.15 -0.07 -0.13 -0.04 7.19 5.80 2kkgA10 GLY 58 H -0.91 0.15 0.05 -0.55 8.43 7.17 2kkgA10 GLY 58 HA2 -0.16 0.02 0.32 -0.51 4.01 3.68 2kkgA10 GLY 58 HA3 -0.18 0.19 0.64 -0.51 4.01 4.16 2kkgA10 GLN 59 H -0.78 0.14 0.08 -0.55 8.47 7.37 2kkgA10 GLN 59 HA -0.45 0.22 0.89 -0.75 4.36 4.27 2kkgA10 GLN 59 HB2 -0.16 0.06 0.07 -0.04 2.15 2.08 2kkgA10 GLN 59 HB3 -0.20 0.01 -0.13 -0.04 2.02 1.66 2kkgA10 GLN 59 HG2 -0.18 -0.10 -0.03 -0.04 2.40 2.05 2kkgA10 GLN 59 HG3 -0.05 0.09 -0.29 -0.04 2.39 2.10 2kkgA10 GLN 59 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.82 2kkgA10 GLN 59 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.55 2kkgA10 PRO 60 HA -0.22 0.09 0.38 -0.51 4.44 4.19 2kkgA10 PRO 60 HB2 0.12 -0.08 -0.02 -0.04 2.28 2.26 2kkgA10 PRO 60 HB3 0.40 -0.05 -0.02 -0.04 2.02 2.30 2kkgA10 PRO 60 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 2kkgA10 PRO 60 HG3 0.11 0.04 0.12 -0.04 2.03 2.26 2kkgA10 PRO 60 HD2 -0.12 0.13 0.23 -0.04 3.68 3.88 2kkgA10 PRO 60 HD3 -0.10 0.16 0.17 -0.04 3.65 3.84 2kkgA10 HIS 61 H -0.02 0.25 0.14 -0.55 8.41 8.23 2kkgA10 HIS 61 HA 0.00 0.15 0.92 -0.75 4.63 4.95 2kkgA10 HIS 61 HB2 0.14 0.02 0.21 -0.04 3.26 3.59 2kkgA10 HIS 61 HB3 0.05 0.02 0.06 -0.04 3.20 3.29 2kkgA10 HIS 61 HD2 0.25 0.00 0.04 -0.04 6.97 7.22 2kkgA10 HIS 61 HE1 -0.41 -0.12 0.00 -0.04 7.75 7.17 2kkgA10 GLY 62 H 0.10 0.22 0.04 -0.55 8.43 8.24 2kkgA10 GLY 62 HA2 0.05 0.01 0.36 -0.51 4.01 3.92 2kkgA10 GLY 62 HA3 0.08 0.24 0.79 -0.51 4.01 4.61 2kkgA10 GLY 63 H 0.09 0.07 -0.69 -0.55 8.43 7.36 2kkgA10 GLY 63 HA2 0.04 -0.06 0.26 -0.51 4.01 3.75 2kkgA10 GLY 63 HA3 0.03 0.18 0.62 -0.51 4.01 4.34 2kkgA10 GLY 64 H 0.08 0.06 0.04 -0.55 8.43 8.07 2kkgA10 GLY 64 HA2 0.20 -0.01 0.32 -0.51 4.01 4.01 2kkgA10 GLY 64 HA3 -0.05 0.12 0.29 -0.51 4.01 3.86 2kkgA10 TRP 65 H -0.46 -0.02 0.08 -0.55 7.97 7.02 2kkgA10 TRP 65 HA 0.06 0.27 0.82 -0.75 4.62 5.02 2kkgA10 TRP 65 HB2 0.03 0.04 0.06 -0.04 3.23 3.32 2kkgA10 TRP 65 HB3 0.30 0.07 0.00 -0.04 3.23 3.56 2kkgA10 TRP 65 HD1 0.07 -0.08 -0.36 -0.04 7.22 6.80 2kkgA10 TRP 65 HE1 -0.02 0.06 -0.01 -0.04 10.20 10.20 2kkgA10 TRP 65 HE3 -0.06 0.07 0.04 -0.04 7.59 7.60 2kkgA10 TRP 65 HZ2 0.01 0.05 0.01 -0.04 7.44 7.46 2kkgA10 TRP 65 HZ3 -0.08 0.04 0.00 -0.04 7.13 7.05 2kkgA10 TRP 65 HH2 -0.02 0.04 0.00 -0.04 7.19 7.16 2kkgA10 GLY 66 H -0.47 -0.00 0.20 -0.55 8.43 7.61 2kkgA10 GLY 66 HA2 -0.15 0.27 0.87 -0.51 4.01 4.50 2kkgA10 GLY 66 HA3 -0.25 -0.01 0.31 -0.51 4.01 3.55 2kkgA10 GLN 67 H -1.05 -0.20 0.11 -0.55 8.47 6.77 2kkgA10 GLN 67 HA -0.79 0.06 0.39 -0.75 4.36 3.27 2kkgA10 GLN 67 HB2 -0.39 0.11 0.09 -0.04 2.15 1.91 2kkgA10 GLN 67 HB3 -0.84 -0.07 0.13 -0.04 2.02 1.20 2kkgA10 GLN 67 HG2 -0.64 -0.32 0.05 -0.04 2.40 1.45 2kkgA10 GLN 67 HG3 -0.28 0.27 -0.23 -0.04 2.39 2.10 2kkgA10 GLN 67 HE21 -0.13 0.14 -0.04 -0.04 6.97 6.89 2kkgA10 GLN 67 HE22 -0.09 -0.00 0.01 -0.04 7.69 7.56 2kkgA10 PRO 68 HA -0.00 0.18 0.38 -0.51 4.44 4.49 2kkgA10 PRO 68 HB2 -0.05 -0.13 -0.13 -0.04 2.28 1.93 2kkgA10 PRO 68 HB3 0.24 -0.05 0.02 -0.04 2.02 2.19 2kkgA10 PRO 68 HG2 0.01 0.07 -0.02 -0.04 2.03 2.04 2kkgA10 PRO 68 HG3 0.28 0.05 -0.00 -0.04 2.03 2.31 2kkgA10 PRO 68 HD2 -0.20 0.07 0.18 -0.04 3.68 3.69 2kkgA10 PRO 68 HD3 -0.28 0.11 0.14 -0.04 3.65 3.58 2kkgA10 HIS 69 H -0.45 0.07 0.19 -0.55 8.41 7.68 2kkgA10 HIS 69 HA -0.04 0.22 0.78 -0.75 4.63 4.84 2kkgA10 HIS 69 HB2 -0.01 0.03 0.00 -0.04 3.26 3.24 2kkgA10 HIS 69 HB3 -0.02 0.10 -0.01 -0.04 3.20 3.22 2kkgA10 HIS 69 HD2 0.00 0.04 -0.14 -0.04 6.97 6.83 2kkgA10 HIS 69 HE1 0.01 0.06 0.04 -0.04 7.75 7.82 2kkgA10 GLY 70 H -0.56 -0.15 0.11 -0.55 8.43 7.28 2kkgA10 GLY 70 HA2 -0.06 0.12 0.29 -0.51 4.01 3.85 2kkgA10 GLY 70 HA3 -0.03 0.10 0.40 -0.51 4.01 3.97 2kkgA10 GLY 71 H -0.23 -0.04 0.03 -0.55 8.43 7.64 2kkgA10 GLY 71 HA2 -0.15 0.15 0.49 -0.51 4.01 4.00 2kkgA10 GLY 71 HA3 -0.22 0.08 0.36 -0.51 4.01 3.71 2kkgA10 GLY 72 H -0.23 0.18 0.22 -0.55 8.43 8.05 2kkgA10 GLY 72 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 2kkgA10 GLY 72 HA3 -0.30 0.18 0.47 -0.51 4.01 3.86 2kkgA10 TRP 73 H -0.64 0.05 0.07 -0.55 7.97 6.90 2kkgA10 TRP 73 HA -0.09 0.21 0.76 -0.75 4.62 4.74 2kkgA10 TRP 73 HB2 -0.11 0.03 0.07 -0.04 3.23 3.19 2kkgA10 TRP 73 HB3 -0.10 0.20 0.03 -0.04 3.23 3.33 2kkgA10 TRP 73 HD1 -0.16 -0.09 -0.37 -0.04 7.22 6.56 2kkgA10 TRP 73 HE1 -0.15 0.04 0.02 -0.04 10.20 10.08 2kkgA10 TRP 73 HE3 -0.14 0.08 0.05 -0.04 7.59 7.54 2kkgA10 TRP 73 HZ2 -0.13 0.03 0.02 -0.04 7.44 7.32 2kkgA10 TRP 73 HZ3 -0.14 0.03 0.00 -0.04 7.13 6.99 2kkgA10 TRP 73 HH2 -0.12 0.03 0.00 -0.04 7.19 7.06 2kkgA10 GLY 74 H -0.64 0.04 0.20 -0.55 8.43 7.49 2kkgA10 GLY 74 HA2 -0.18 0.26 0.86 -0.51 4.01 4.44 2kkgA10 GLY 74 HA3 -0.27 0.01 0.31 -0.51 4.01 3.55 2kkgA10 GLN 75 H -1.20 -0.18 0.10 -0.55 8.47 6.64 2kkgA10 GLN 75 HA -0.85 0.08 0.42 -0.75 4.36 3.26 2kkgA10 GLN 75 HB2 -0.45 0.11 0.09 -0.04 2.15 1.86 2kkgA10 GLN 75 HB3 -0.92 -0.06 0.13 -0.04 2.02 1.13 2kkgA10 GLN 75 HG2 -0.82 -0.37 0.09 -0.04 2.40 1.26 2kkgA10 GLN 75 HG3 -0.41 0.26 -0.21 -0.04 2.39 1.99 2kkgA10 GLN 75 HE21 -0.23 0.13 0.00 -0.04 6.97 6.84 2kkgA10 GLN 75 HE22 -0.16 -0.02 0.02 -0.04 7.69 7.49 2kkgA10 PRO 76 HA 0.07 0.16 0.36 -0.51 4.44 4.51 2kkgA10 PRO 76 HB2 0.11 -0.11 -0.25 -0.04 2.28 2.00 2kkgA10 PRO 76 HB3 0.36 -0.05 -0.09 -0.04 2.02 2.20 2kkgA10 PRO 76 HG2 0.05 0.06 -0.01 -0.04 2.03 2.09 2kkgA10 PRO 76 HG3 0.35 0.06 -0.01 -0.04 2.03 2.39 2kkgA10 PRO 76 HD2 -0.24 0.07 0.19 -0.04 3.68 3.66 2kkgA10 PRO 76 HD3 -0.38 0.11 0.14 -0.04 3.65 3.47 2kkgA10 HIS 77 H 0.12 0.12 0.15 -0.55 8.41 8.25 2kkgA10 HIS 77 HA -0.05 0.26 0.75 -0.75 4.63 4.83 2kkgA10 HIS 77 HB2 -0.04 0.04 0.02 -0.04 3.26 3.25 2kkgA10 HIS 77 HB3 -0.01 -0.03 0.03 -0.04 3.20 3.16 2kkgA10 HIS 77 HD2 -0.04 0.03 0.12 -0.04 6.97 7.04 2kkgA10 HIS 77 HE1 -0.02 -0.00 0.01 -0.04 7.75 7.69 2kkgA10 GLY 78 H 0.08 -0.07 -0.22 -0.55 8.43 7.68 2kkgA10 GLY 78 HA2 0.03 0.08 0.26 -0.51 4.01 3.88 2kkgA10 GLY 78 HA3 0.01 0.15 0.52 -0.51 4.01 4.19 2kkgA10 GLY 79 H 0.07 -0.08 0.07 -0.55 8.43 7.95 2kkgA10 GLY 79 HA2 0.04 0.29 0.96 -0.51 4.01 4.78 2kkgA10 GLY 79 HA3 0.09 0.01 0.35 -0.51 4.01 3.96 2kkgA10 GLY 80 H 0.12 0.19 0.19 -0.55 8.43 8.39 2kkgA10 GLY 80 HA2 0.10 0.10 0.43 -0.51 4.01 4.13 2kkgA10 GLY 80 HA3 -0.24 0.09 0.34 -0.51 4.01 3.69 2kkgA10 TRP 81 H -0.61 0.01 0.09 -0.55 7.97 6.91 2kkgA10 TRP 81 HA -0.05 0.21 0.78 -0.75 4.62 4.82 2kkgA10 TRP 81 HB2 -0.10 0.04 0.08 -0.04 3.23 3.20 2kkgA10 TRP 81 HB3 -0.09 0.21 0.03 -0.04 3.23 3.33 2kkgA10 TRP 81 HD1 -0.11 -0.08 -0.38 -0.04 7.22 6.61 2kkgA10 TRP 81 HE1 -0.11 0.06 0.02 -0.04 10.20 10.12 2kkgA10 TRP 81 HE3 -0.11 0.07 0.04 -0.04 7.59 7.54 2kkgA10 TRP 81 HZ2 -0.08 0.03 0.00 -0.04 7.44 7.35 2kkgA10 TRP 81 HZ3 -0.07 0.03 -0.01 -0.04 7.13 7.04 2kkgA10 TRP 81 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.11 2kkgA10 GLY 82 H -0.58 0.12 0.17 -0.55 8.43 7.59 2kkgA10 GLY 82 HA2 -0.33 0.27 0.88 -0.51 4.01 4.32 2kkgA10 GLY 82 HA3 -0.28 0.03 0.34 -0.51 4.01 3.59 2kkgA10 GLN 83 H -0.85 -0.15 -0.05 -0.55 8.47 6.88 2kkgA10 GLN 83 HA -0.50 0.19 0.77 -0.75 4.36 4.06 2kkgA10 GLN 83 HB2 -0.39 0.11 0.08 -0.04 2.15 1.91 2kkgA10 GLN 83 HB3 -0.87 -0.06 0.06 -0.04 2.02 1.11 2kkgA10 GLN 83 HG2 -0.79 -0.35 0.08 -0.04 2.40 1.29 2kkgA10 GLN 83 HG3 -0.52 0.21 -0.25 -0.04 2.39 1.79 2kkgA10 GLN 83 HE21 -0.26 0.12 -0.02 -0.04 6.97 6.77 2kkgA10 GLN 83 HE22 -0.16 0.01 0.02 -0.04 7.69 7.51 2kkgA10 PRO 84 HA 0.08 0.10 0.35 -0.51 4.44 4.46 2kkgA10 PRO 84 HB2 0.09 -0.06 -0.07 -0.04 2.28 2.20 2kkgA10 PRO 84 HB3 0.36 0.02 0.04 -0.04 2.02 2.40 2kkgA10 PRO 84 HG2 0.01 0.12 0.06 -0.04 2.03 2.17 2kkgA10 PRO 84 HG3 0.17 -0.00 0.10 -0.04 2.03 2.26 2kkgA10 PRO 84 HD2 -0.11 0.11 0.21 -0.04 3.68 3.84 2kkgA10 PRO 84 HD3 0.17 0.14 0.18 -0.04 3.65 4.10 2kkgA10 HIS 85 H 0.19 0.11 0.16 -0.55 8.41 8.33 2kkgA10 HIS 85 HA -0.04 0.22 0.71 -0.75 4.63 4.76 2kkgA10 HIS 85 HB2 -0.02 -0.04 0.08 -0.04 3.26 3.25 2kkgA10 HIS 85 HB3 -0.02 0.03 0.03 -0.04 3.20 3.20 2kkgA10 HIS 85 HD2 -0.08 -0.02 0.00 -0.04 6.97 6.84 2kkgA10 HIS 85 HE1 -0.04 -0.11 -0.12 -0.04 7.75 7.44 2kkgA10 GLY 86 H 0.11 -0.09 0.07 -0.55 8.43 7.97 2kkgA10 GLY 86 HA2 0.04 0.27 0.95 -0.51 4.01 4.76 2kkgA10 GLY 86 HA3 0.05 0.03 0.29 -0.51 4.01 3.86 2kkgA10 GLY 87 H 0.07 0.07 0.02 -0.55 8.43 8.04 2kkgA10 GLY 87 HA2 0.03 0.06 0.43 -0.51 4.01 4.02 2kkgA10 GLY 87 HA3 0.02 0.08 0.36 -0.51 4.01 3.97 2kkgA10 GLY 88 H 0.09 0.11 0.07 -0.55 8.43 8.14 2kkgA10 GLY 88 HA2 0.12 0.02 0.36 -0.51 4.01 4.00 2kkgA10 GLY 88 HA3 -0.06 0.13 0.45 -0.51 4.01 4.01 2kkgA10 TRP 89 H -0.47 -0.03 0.09 -0.55 7.97 7.02 2kkgA10 TRP 89 HA -0.01 0.21 0.72 -0.75 4.62 4.79 2kkgA10 TRP 89 HB2 -0.01 0.08 0.03 -0.04 3.23 3.29 2kkgA10 TRP 89 HB3 -0.01 0.09 -0.04 -0.04 3.23 3.24 2kkgA10 TRP 89 HD1 -0.05 -0.10 -0.41 -0.04 7.22 6.61 2kkgA10 TRP 89 HE1 -0.08 0.02 0.04 -0.04 10.20 10.15 2kkgA10 TRP 89 HE3 -0.01 0.07 -0.01 -0.04 7.59 7.61 2kkgA10 TRP 89 HZ2 -0.04 0.01 0.03 -0.04 7.44 7.40 2kkgA10 TRP 89 HZ3 0.00 0.05 -0.04 -0.04 7.13 7.10 2kkgA10 TRP 89 HH2 -0.00 0.02 -0.00 -0.04 7.19 7.16 2kkgA10 GLY 90 H -0.48 0.07 0.14 -0.55 8.43 7.62 2kkgA10 GLY 90 HA2 -0.09 0.27 0.80 -0.51 4.01 4.49 2kkgA10 GLY 90 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 2kkgA10 GLN 91 H -0.91 -0.15 0.02 -0.55 8.47 6.89 2kkgA10 GLN 91 HA -0.56 0.17 0.32 -0.75 4.36 3.54 2kkgA10 GLN 91 HB2 -0.46 0.03 0.09 -0.04 2.15 1.76 2kkgA10 GLN 91 HB3 -0.45 0.08 0.09 -0.04 2.02 1.70 2kkgA10 GLN 91 HG2 -2.38 0.05 0.04 -0.04 2.40 0.07 2kkgA10 GLN 91 HG3 -1.62 -0.23 0.14 -0.04 2.39 0.63 2kkgA10 GLN 91 HE21 -0.25 0.03 0.04 -0.04 6.97 6.74 2kkgA10 GLN 91 HE22 -0.01 0.03 0.03 -0.04 7.69 7.69