============================================================================= 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 17.699 4.302 -10.023 -99.200 -91.000 TRP6 1 1.020 19.280 2.690 -9.338 -99.200 -91.000 HIS 5 0.900 21.541 2.279 -3.933 -99.200 -91.000 TRP 9 1.040 11.193 -1.975 -7.237 -99.200 -91.000 TRP6 9 1.020 9.355 -2.019 -8.715 -99.200 -91.000 HIS 13 0.900 6.505 -5.670 4.012 -99.200 -91.000 TRP 17 1.040 1.076 -3.840 -2.340 -99.200 -91.000 TRP6 17 1.020 -0.103 -2.067 -3.357 -99.200 -91.000 HIS 21 0.900 -2.719 -13.229 1.032 -99.200 -91.000 TRP 25 1.040 -9.316 -4.043 -0.276 -99.200 -91.000 TRP6 25 1.020 -9.316 -1.686 -0.166 -99.200 -91.000 HIS 29 0.900 -17.605 -8.187 1.784 -99.200 -91.000 TRP 33 1.040 -18.744 0.493 2.563 -99.200 -91.000 TRP6 33 1.020 -17.821 2.411 3.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkgA4 TRP 57 H 0.10 0.02 0.02 -0.55 7.97 7.57 2kkgA4 TRP 57 HA -0.11 -0.10 0.15 -0.75 4.62 3.81 2kkgA4 TRP 57 HB2 -0.08 -0.02 0.01 -0.04 3.23 3.09 2kkgA4 TRP 57 HB3 -0.10 0.11 -0.15 -0.04 3.23 3.05 2kkgA4 TRP 57 HD1 -0.10 0.01 0.07 -0.04 7.22 7.16 2kkgA4 TRP 57 HE1 -0.09 0.01 0.03 -0.04 10.20 10.10 2kkgA4 TRP 57 HE3 -0.09 0.01 -0.12 -0.04 7.59 7.35 2kkgA4 TRP 57 HZ2 -0.08 -0.01 -0.00 -0.04 7.44 7.30 2kkgA4 TRP 57 HZ3 -0.05 0.04 -0.18 -0.04 7.13 6.89 2kkgA4 TRP 57 HH2 -0.07 -0.00 -0.03 -0.04 7.19 7.05 2kkgA4 GLY 58 H -0.68 0.07 0.05 -0.55 8.43 7.32 2kkgA4 GLY 58 HA2 -0.51 0.06 0.39 -0.51 4.01 3.43 2kkgA4 GLY 58 HA3 -0.63 -0.03 0.36 -0.51 4.01 3.21 2kkgA4 GLN 59 H -1.27 0.02 0.04 -0.55 8.47 6.71 2kkgA4 GLN 59 HA -0.52 0.14 0.64 -0.75 4.36 3.87 2kkgA4 GLN 59 HB2 -0.27 0.06 0.09 -0.04 2.15 1.98 2kkgA4 GLN 59 HB3 -0.46 -0.05 0.06 -0.04 2.02 1.53 2kkgA4 GLN 59 HG2 -1.72 -0.13 0.05 -0.04 2.40 0.56 2kkgA4 GLN 59 HG3 -0.59 0.19 -0.20 -0.04 2.39 1.74 2kkgA4 GLN 59 HE21 -0.59 -0.07 0.03 -0.04 6.97 6.30 2kkgA4 GLN 59 HE22 -0.18 0.01 0.01 -0.04 7.69 7.48 2kkgA4 PRO 60 HA 0.26 0.21 0.32 -0.51 4.44 4.72 2kkgA4 PRO 60 HB2 0.21 -0.31 0.08 -0.04 2.28 2.23 2kkgA4 PRO 60 HB3 0.45 0.03 0.09 -0.04 2.02 2.55 2kkgA4 PRO 60 HG2 0.14 0.05 0.09 -0.04 2.03 2.28 2kkgA4 PRO 60 HG3 0.29 0.02 0.12 -0.04 2.03 2.42 2kkgA4 PRO 60 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2kkgA4 PRO 60 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 2kkgA4 HIS 61 H 0.34 0.24 0.11 -0.55 8.41 8.57 2kkgA4 HIS 61 HA 0.30 0.21 0.77 -0.75 4.63 5.16 2kkgA4 HIS 61 HB2 0.28 0.03 0.03 -0.04 3.26 3.56 2kkgA4 HIS 61 HB3 0.12 0.03 0.01 -0.04 3.20 3.31 2kkgA4 HIS 61 HD2 0.18 0.03 0.09 -0.04 6.97 7.22 2kkgA4 HIS 61 HE1 -0.08 -0.01 0.02 -0.04 7.75 7.63 2kkgA4 GLY 62 H 0.18 -0.15 -0.14 -0.55 8.43 7.78 2kkgA4 GLY 62 HA2 0.05 0.02 0.23 -0.51 4.01 3.80 2kkgA4 GLY 62 HA3 -0.00 0.25 0.86 -0.51 4.01 4.61 2kkgA4 GLY 63 H 0.12 -0.17 0.16 -0.55 8.43 7.99 2kkgA4 GLY 63 HA2 0.04 0.05 0.28 -0.51 4.01 3.87 2kkgA4 GLY 63 HA3 0.05 0.19 0.60 -0.51 4.01 4.34 2kkgA4 GLY 64 H 0.12 -0.08 0.18 -0.55 8.43 8.10 2kkgA4 GLY 64 HA2 0.19 0.01 0.37 -0.51 4.01 4.07 2kkgA4 GLY 64 HA3 -0.06 0.12 0.37 -0.51 4.01 3.93 2kkgA4 TRP 65 H -0.50 -0.01 0.11 -0.55 7.97 7.02 2kkgA4 TRP 65 HA -0.00 0.22 0.71 -0.75 4.62 4.80 2kkgA4 TRP 65 HB2 -0.04 0.04 0.06 -0.04 3.23 3.25 2kkgA4 TRP 65 HB3 0.01 0.14 -0.03 -0.04 3.23 3.31 2kkgA4 TRP 65 HD1 -0.01 -0.12 -0.39 -0.04 7.22 6.66 2kkgA4 TRP 65 HE1 -0.05 -0.01 0.06 -0.04 10.20 10.17 2kkgA4 TRP 65 HE3 -0.07 0.07 0.07 -0.04 7.59 7.62 2kkgA4 TRP 65 HZ2 -0.05 -0.00 0.05 -0.04 7.44 7.40 2kkgA4 TRP 65 HZ3 -0.05 0.01 0.03 -0.04 7.13 7.08 2kkgA4 TRP 65 HH2 -0.04 0.00 0.03 -0.04 7.19 7.15 2kkgA4 GLY 66 H -0.54 0.04 0.22 -0.55 8.43 7.60 2kkgA4 GLY 66 HA2 -0.25 0.26 0.90 -0.51 4.01 4.41 2kkgA4 GLY 66 HA3 -0.21 0.00 0.32 -0.51 4.01 3.60 2kkgA4 GLN 67 H -1.10 -0.19 0.13 -0.55 8.47 6.77 2kkgA4 GLN 67 HA -0.40 0.06 0.41 -0.75 4.36 3.67 2kkgA4 GLN 67 HB2 -0.31 0.08 0.12 -0.04 2.15 2.00 2kkgA4 GLN 67 HB3 -0.79 -0.06 0.16 -0.04 2.02 1.30 2kkgA4 GLN 67 HG2 -0.61 -0.30 0.07 -0.04 2.40 1.53 2kkgA4 GLN 67 HG3 -0.27 0.28 -0.19 -0.04 2.39 2.16 2kkgA4 GLN 67 HE21 -1.12 -0.17 0.13 -0.04 6.97 5.76 2kkgA4 GLN 67 HE22 -0.06 0.05 0.07 -0.04 7.69 7.72 2kkgA4 PRO 68 HA -0.19 0.15 0.35 -0.51 4.44 4.24 2kkgA4 PRO 68 HB2 -0.05 -0.18 0.00 -0.04 2.28 2.01 2kkgA4 PRO 68 HB3 0.19 0.08 0.01 -0.04 2.02 2.26 2kkgA4 PRO 68 HG2 -0.04 0.07 0.08 -0.04 2.03 2.10 2kkgA4 PRO 68 HG3 0.06 -0.02 0.15 -0.04 2.03 2.17 2kkgA4 PRO 68 HD2 -0.12 0.07 0.23 -0.04 3.68 3.83 2kkgA4 PRO 68 HD3 0.08 0.14 0.19 -0.04 3.65 4.02 2kkgA4 HIS 69 H -0.60 0.14 0.16 -0.55 8.41 7.56 2kkgA4 HIS 69 HA -0.04 0.22 0.86 -0.75 4.63 4.91 2kkgA4 HIS 69 HB2 -0.02 0.01 0.02 -0.04 3.26 3.24 2kkgA4 HIS 69 HB3 -0.04 0.08 -0.02 -0.04 3.20 3.17 2kkgA4 HIS 69 HD2 -0.04 0.07 -0.01 -0.04 6.97 6.94 2kkgA4 HIS 69 HE1 0.01 0.03 -0.00 -0.04 7.75 7.74 2kkgA4 GLY 70 H -0.24 0.05 0.06 -0.55 8.43 7.76 2kkgA4 GLY 70 HA2 0.08 0.23 0.84 -0.51 4.01 4.65 2kkgA4 GLY 70 HA3 0.15 0.04 0.33 -0.51 4.01 4.03 2kkgA4 GLY 71 H -0.03 -0.01 -0.23 -0.55 8.43 7.62 2kkgA4 GLY 71 HA2 -0.00 -0.06 0.33 -0.51 4.01 3.77 2kkgA4 GLY 71 HA3 0.07 0.23 0.79 -0.51 4.01 4.59 2kkgA4 GLY 72 H -0.02 0.03 0.11 -0.55 8.43 8.01 2kkgA4 GLY 72 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.84 2kkgA4 GLY 72 HA3 -0.19 0.15 0.33 -0.51 4.01 3.79 2kkgA4 TRP 73 H -0.62 -0.00 0.07 -0.55 7.97 6.87 2kkgA4 TRP 73 HA -0.17 0.22 0.70 -0.75 4.62 4.61 2kkgA4 TRP 73 HB2 -0.15 0.05 0.05 -0.04 3.23 3.13 2kkgA4 TRP 73 HB3 -0.19 0.10 0.00 -0.04 3.23 3.11 2kkgA4 TRP 73 HD1 -0.19 -0.08 -0.40 -0.04 7.22 6.51 2kkgA4 TRP 73 HE1 -0.15 0.01 0.01 -0.04 10.20 10.04 2kkgA4 TRP 73 HE3 -0.15 0.08 0.05 -0.04 7.59 7.52 2kkgA4 TRP 73 HZ2 -0.08 0.01 0.01 -0.04 7.44 7.34 2kkgA4 TRP 73 HZ3 -0.10 0.03 0.01 -0.04 7.13 7.03 2kkgA4 TRP 73 HH2 -0.06 0.02 0.01 -0.04 7.19 7.12 2kkgA4 GLY 74 H -0.72 0.03 0.20 -0.55 8.43 7.39 2kkgA4 GLY 74 HA2 -0.38 0.26 0.86 -0.51 4.01 4.24 2kkgA4 GLY 74 HA3 -0.43 0.00 0.31 -0.51 4.01 3.39 2kkgA4 GLN 75 H -1.21 -0.19 0.10 -0.55 8.47 6.63 2kkgA4 GLN 75 HA -0.58 0.08 0.41 -0.75 4.36 3.52 2kkgA4 GLN 75 HB2 -0.37 0.11 0.09 -0.04 2.15 1.94 2kkgA4 GLN 75 HB3 -0.82 -0.05 0.13 -0.04 2.02 1.23 2kkgA4 GLN 75 HG2 -0.75 -0.32 0.05 -0.04 2.40 1.34 2kkgA4 GLN 75 HG3 -0.40 0.23 -0.27 -0.04 2.39 1.92 2kkgA4 GLN 75 HE21 -0.24 0.13 -0.02 -0.04 6.97 6.80 2kkgA4 GLN 75 HE22 -0.17 -0.01 0.01 -0.04 7.69 7.47 2kkgA4 PRO 76 HA 0.04 0.15 0.36 -0.51 4.44 4.48 2kkgA4 PRO 76 HB2 0.09 -0.07 -0.08 -0.04 2.28 2.18 2kkgA4 PRO 76 HB3 0.34 0.03 0.04 -0.04 2.02 2.39 2kkgA4 PRO 76 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 2kkgA4 PRO 76 HG3 0.17 0.00 0.10 -0.04 2.03 2.26 2kkgA4 PRO 76 HD2 -0.10 0.07 0.20 -0.04 3.68 3.81 2kkgA4 PRO 76 HD3 0.18 0.12 0.17 -0.04 3.65 4.08 2kkgA4 HIS 77 H 0.09 0.14 0.16 -0.55 8.41 8.26 2kkgA4 HIS 77 HA -0.06 0.19 0.70 -0.75 4.63 4.71 2kkgA4 HIS 77 HB2 -0.05 0.05 0.06 -0.04 3.26 3.29 2kkgA4 HIS 77 HB3 -0.02 -0.01 -0.01 -0.04 3.20 3.11 2kkgA4 HIS 77 HD2 -0.06 0.10 -0.06 -0.04 6.97 6.90 2kkgA4 HIS 77 HE1 -0.02 -0.03 0.00 -0.04 7.75 7.66 2kkgA4 GLY 78 H 0.10 -0.09 0.08 -0.55 8.43 7.98 2kkgA4 GLY 78 HA2 0.06 0.25 0.93 -0.51 4.01 4.75 2kkgA4 GLY 78 HA3 0.06 0.03 0.27 -0.51 4.01 3.86 2kkgA4 GLY 79 H 0.08 0.02 0.02 -0.55 8.43 8.00 2kkgA4 GLY 79 HA2 0.05 0.03 0.41 -0.51 4.01 3.99 2kkgA4 GLY 79 HA3 0.06 0.09 0.37 -0.51 4.01 4.02 2kkgA4 GLY 80 H 0.09 0.09 0.07 -0.55 8.43 8.13 2kkgA4 GLY 80 HA2 0.08 0.01 0.36 -0.51 4.01 3.94 2kkgA4 GLY 80 HA3 -0.09 0.16 0.36 -0.51 4.01 3.93 2kkgA4 TRP 81 H -0.57 0.01 0.09 -0.55 7.97 6.95 2kkgA4 TRP 81 HA -0.04 0.20 0.72 -0.75 4.62 4.74 2kkgA4 TRP 81 HB2 -0.09 0.05 0.05 -0.04 3.23 3.19 2kkgA4 TRP 81 HB3 -0.07 0.12 -0.00 -0.04 3.23 3.23 2kkgA4 TRP 81 HD1 -0.10 -0.10 -0.39 -0.04 7.22 6.59 2kkgA4 TRP 81 HE1 -0.12 0.00 0.03 -0.04 10.20 10.07 2kkgA4 TRP 81 HE3 -0.12 0.07 0.05 -0.04 7.59 7.55 2kkgA4 TRP 81 HZ2 -0.08 0.01 0.01 -0.04 7.44 7.33 2kkgA4 TRP 81 HZ3 -0.09 0.03 0.01 -0.04 7.13 7.04 2kkgA4 TRP 81 HH2 -0.05 0.01 0.01 -0.04 7.19 7.12 2kkgA4 GLY 82 H -0.74 0.03 0.21 -0.55 8.43 7.39 2kkgA4 GLY 82 HA2 -0.28 0.26 0.89 -0.51 4.01 4.37 2kkgA4 GLY 82 HA3 -0.35 0.00 0.32 -0.51 4.01 3.48 2kkgA4 GLN 83 H -1.21 -0.20 0.12 -0.55 8.47 6.64 2kkgA4 GLN 83 HA -0.56 0.08 0.39 -0.75 4.36 3.52 2kkgA4 GLN 83 HB2 -0.37 0.12 0.09 -0.04 2.15 1.96 2kkgA4 GLN 83 HB3 -0.80 -0.07 0.14 -0.04 2.02 1.25 2kkgA4 GLN 83 HG2 -0.74 -0.33 0.06 -0.04 2.40 1.36 2kkgA4 GLN 83 HG3 -0.42 0.27 -0.21 -0.04 2.39 1.99 2kkgA4 GLN 83 HE21 -0.73 -0.28 0.13 -0.04 6.97 6.04 2kkgA4 GLN 83 HE22 -0.09 0.06 0.06 -0.04 7.69 7.67 2kkgA4 PRO 84 HA -0.06 0.12 0.36 -0.51 4.44 4.35 2kkgA4 PRO 84 HB2 0.06 -0.23 -0.44 -0.04 2.28 1.63 2kkgA4 PRO 84 HB3 0.32 -0.03 -0.17 -0.04 2.02 2.09 2kkgA4 PRO 84 HG2 0.00 0.02 -0.02 -0.04 2.03 1.99 2kkgA4 PRO 84 HG3 0.17 0.14 0.12 -0.04 2.03 2.42 2kkgA4 PRO 84 HD2 -0.10 0.04 0.19 -0.04 3.68 3.77 2kkgA4 PRO 84 HD3 0.23 0.10 0.15 -0.04 3.65 4.09 2kkgA4 HIS 85 H 0.04 0.07 0.18 -0.55 8.41 8.16 2kkgA4 HIS 85 HA -0.03 0.23 0.76 -0.75 4.63 4.84 2kkgA4 HIS 85 HB2 -0.00 -0.06 0.07 -0.04 3.26 3.23 2kkgA4 HIS 85 HB3 -0.01 0.03 0.04 -0.04 3.20 3.21 2kkgA4 HIS 85 HD2 -0.04 -0.01 -0.08 -0.04 6.97 6.79 2kkgA4 HIS 85 HE1 -0.05 0.03 -0.04 -0.04 7.75 7.64 2kkgA4 GLY 86 H 0.10 -0.13 0.13 -0.55 8.43 7.98 2kkgA4 GLY 86 HA2 0.04 0.28 0.93 -0.51 4.01 4.75 2kkgA4 GLY 86 HA3 0.05 0.00 0.29 -0.51 4.01 3.83 2kkgA4 GLY 87 H 0.05 -0.10 0.03 -0.55 8.43 7.87 2kkgA4 GLY 87 HA2 0.01 0.18 0.50 -0.51 4.01 4.18 2kkgA4 GLY 87 HA3 0.00 0.02 0.32 -0.51 4.01 3.85 2kkgA4 GLY 88 H 0.02 0.10 0.12 -0.55 8.43 8.12 2kkgA4 GLY 88 HA2 0.05 0.30 0.88 -0.51 4.01 4.73 2kkgA4 GLY 88 HA3 -0.17 -0.02 0.40 -0.51 4.01 3.71 2kkgA4 TRP 89 H -0.56 0.01 0.21 -0.55 7.97 7.08 2kkgA4 TRP 89 HA -0.01 0.15 0.54 -0.75 4.62 4.55 2kkgA4 TRP 89 HB2 -0.02 0.04 0.21 -0.04 3.23 3.42 2kkgA4 TRP 89 HB3 -0.04 0.15 0.07 -0.04 3.23 3.38 2kkgA4 TRP 89 HD1 -0.10 0.00 -0.43 -0.04 7.22 6.65 2kkgA4 TRP 89 HE1 -0.11 0.04 0.01 -0.04 10.20 10.10 2kkgA4 TRP 89 HE3 -0.02 0.02 -0.05 -0.04 7.59 7.51 2kkgA4 TRP 89 HZ2 -0.05 0.02 -0.01 -0.04 7.44 7.35 2kkgA4 TRP 89 HZ3 -0.01 0.02 -0.04 -0.04 7.13 7.06 2kkgA4 TRP 89 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 2kkgA4 GLY 90 H -0.22 0.02 0.15 -0.55 8.43 7.83 2kkgA4 GLY 90 HA2 -0.11 0.05 0.35 -0.51 4.01 3.80 2kkgA4 GLY 90 HA3 -0.04 0.28 0.82 -0.51 4.01 4.56 2kkgA4 GLN 91 H -1.00 -0.06 -0.29 -0.55 8.47 6.57 2kkgA4 GLN 91 HA -0.46 0.17 0.19 -0.75 4.36 3.50 2kkgA4 GLN 91 HB2 -0.70 0.07 0.06 -0.04 2.15 1.53 2kkgA4 GLN 91 HB3 -2.35 0.07 0.02 -0.04 2.02 -0.29 2kkgA4 GLN 91 HG2 -3.03 -0.09 0.04 -0.04 2.40 -0.72 2kkgA4 GLN 91 HG3 -0.89 -0.05 0.05 -0.04 2.39 1.46 2kkgA4 GLN 91 HE21 -0.43 -0.12 0.09 -0.04 6.97 6.47 2kkgA4 GLN 91 HE22 0.06 0.07 0.04 -0.04 7.69 7.82