============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 1 0.900 4.262 0.339 36.765 -99.200 -91.000 TRP 5 1.040 6.693 -7.438 36.864 -99.200 -91.000 TRP6 5 1.020 9.070 -7.387 37.158 -99.200 -91.000 HIS 9 0.900 -1.921 -6.780 28.998 -99.200 -91.000 TRP 13 1.040 -8.195 -6.445 34.010 -99.200 -91.000 TRP6 13 1.020 -9.263 -8.558 33.631 -99.200 -91.000 HIS 17 0.900 -4.459 5.325 31.614 -99.200 -91.000 TRP 21 1.040 3.437 6.698 31.376 -99.200 -91.000 TRP6 21 1.020 3.366 9.015 31.974 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA18 HIS 61 H 0.20 0.23 -0.15 -0.55 8.41 8.15 1oeiA18 HIS 61 HA 0.07 -0.09 -0.08 -0.75 4.63 3.78 1oeiA18 HIS 61 HB2 0.05 0.15 0.06 -0.04 3.26 3.48 1oeiA18 HIS 61 HB3 0.04 0.01 0.01 -0.04 3.20 3.22 1oeiA18 HIS 61 HD2 -0.03 0.07 -0.05 -0.04 6.97 6.91 1oeiA18 HIS 61 HE1 -0.08 0.06 0.02 -0.04 7.75 7.70 1oeiA18 GLY 62 H -1.41 -0.06 0.09 -0.55 8.43 6.50 1oeiA18 GLY 62 HA2 0.12 0.13 0.30 -0.51 4.01 4.04 1oeiA18 GLY 62 HA3 -0.10 0.08 0.42 -0.51 4.01 3.90 1oeiA18 GLY 63 H -0.67 0.03 0.05 -0.55 8.43 7.29 1oeiA18 GLY 63 HA2 -0.78 0.17 0.83 -0.51 4.01 3.72 1oeiA18 GLY 63 HA3 -0.28 0.07 0.31 -0.51 4.01 3.60 1oeiA18 GLY 64 H -1.40 -0.06 0.04 -0.55 8.43 6.47 1oeiA18 GLY 64 HA2 -0.39 0.11 0.38 -0.51 4.01 3.60 1oeiA18 GLY 64 HA3 -0.17 0.10 0.40 -0.51 4.01 3.82 1oeiA18 TRP 65 H -0.65 -0.17 0.04 -0.55 7.97 6.65 1oeiA18 TRP 65 HA 0.05 0.27 0.79 -0.75 4.62 4.98 1oeiA18 TRP 65 HB2 0.03 -0.09 0.20 -0.04 3.23 3.34 1oeiA18 TRP 65 HB3 0.03 0.11 -0.02 -0.04 3.23 3.32 1oeiA18 TRP 65 HD1 0.04 -0.22 -0.05 -0.04 7.22 6.95 1oeiA18 TRP 65 HE1 -0.00 0.37 -0.07 -0.04 10.20 10.46 1oeiA18 TRP 65 HE3 0.02 0.04 -0.04 -0.04 7.59 7.56 1oeiA18 TRP 65 HZ2 -0.01 0.14 0.14 -0.04 7.44 7.66 1oeiA18 TRP 65 HZ3 0.01 0.02 -0.02 -0.04 7.13 7.11 1oeiA18 TRP 65 HH2 0.00 0.02 0.02 -0.04 7.19 7.19 1oeiA18 GLY 66 H 0.41 0.13 0.13 -0.55 8.43 8.56 1oeiA18 GLY 66 HA2 0.14 0.01 0.33 -0.51 4.01 3.98 1oeiA18 GLY 66 HA3 0.14 0.11 0.39 -0.51 4.01 4.15 1oeiA18 GLN 67 H 0.50 -0.14 -0.42 -0.55 8.47 7.88 1oeiA18 GLN 67 HA 0.19 0.09 0.53 -0.75 4.36 4.42 1oeiA18 GLN 67 HB2 0.50 -0.21 -0.14 -0.04 2.15 2.26 1oeiA18 GLN 67 HB3 0.22 0.16 -0.52 -0.04 2.02 1.84 1oeiA18 GLN 67 HG2 0.20 -0.09 -0.02 -0.04 2.40 2.45 1oeiA18 GLN 67 HG3 0.25 0.03 0.02 -0.04 2.39 2.64 1oeiA18 GLN 67 HE21 0.11 0.62 0.13 -0.04 6.97 7.78 1oeiA18 GLN 67 HE22 0.10 -0.06 0.07 -0.04 7.69 7.75 1oeiA18 PRO 68 HA 0.19 0.34 0.69 -0.51 4.44 5.16 1oeiA18 PRO 68 HB2 0.10 0.11 0.04 -0.04 2.28 2.49 1oeiA18 PRO 68 HB3 0.20 -0.03 0.10 -0.04 2.02 2.25 1oeiA18 PRO 68 HG2 0.11 0.30 -0.19 -0.04 2.03 2.21 1oeiA18 PRO 68 HG3 0.15 -0.07 -0.11 -0.04 2.03 1.96 1oeiA18 PRO 68 HD2 0.25 -0.19 -0.21 -0.04 3.68 3.49 1oeiA18 PRO 68 HD3 0.23 -0.05 -0.20 -0.04 3.65 3.60 1oeiA18 HIS 69 H 0.18 0.40 -0.46 -0.55 8.41 7.98 1oeiA18 HIS 69 HA 0.02 -0.02 0.28 -0.75 4.63 4.15 1oeiA18 HIS 69 HB2 0.01 0.06 -0.06 -0.04 3.26 3.24 1oeiA18 HIS 69 HB3 0.04 0.17 0.06 -0.04 3.20 3.43 1oeiA18 HIS 69 HD2 -0.14 -0.15 -0.02 -0.04 6.97 6.61 1oeiA18 HIS 69 HE1 -0.06 0.03 -0.06 -0.04 7.75 7.61 1oeiA18 GLY 70 H 0.08 0.73 0.10 -0.55 8.43 8.78 1oeiA18 GLY 70 HA2 0.25 0.06 0.00 -0.51 4.01 3.81 1oeiA18 GLY 70 HA3 0.08 0.16 0.33 -0.51 4.01 4.08 1oeiA18 GLY 71 H -0.58 0.07 -0.51 -0.55 8.43 6.86 1oeiA18 GLY 71 HA2 -1.02 0.18 0.80 -0.51 4.01 3.46 1oeiA18 GLY 71 HA3 -0.59 0.01 0.26 -0.51 4.01 3.17 1oeiA18 GLY 72 H -0.63 0.46 0.09 -0.55 8.43 7.81 1oeiA18 GLY 72 HA2 -0.32 0.19 0.62 -0.51 4.01 4.00 1oeiA18 GLY 72 HA3 -0.03 -0.00 0.22 -0.51 4.01 3.69 1oeiA18 TRP 73 H -0.60 0.01 0.03 -0.55 7.97 6.87 1oeiA18 TRP 73 HA 0.05 0.22 0.69 -0.75 4.62 4.82 1oeiA18 TRP 73 HB2 0.04 0.01 0.08 -0.04 3.23 3.32 1oeiA18 TRP 73 HB3 0.04 0.09 -0.11 -0.04 3.23 3.20 1oeiA18 TRP 73 HD1 0.06 -0.26 0.10 -0.04 7.22 7.08 1oeiA18 TRP 73 HE1 0.03 0.22 -0.23 -0.04 10.20 10.17 1oeiA18 TRP 73 HE3 0.02 -0.00 -0.11 -0.04 7.59 7.46 1oeiA18 TRP 73 HZ2 0.00 0.16 0.17 -0.04 7.44 7.73 1oeiA18 TRP 73 HZ3 0.01 -0.02 -0.02 -0.04 7.13 7.07 1oeiA18 TRP 73 HH2 0.00 -0.02 0.03 -0.04 7.19 7.16 1oeiA18 GLY 74 H 0.56 0.10 0.12 -0.55 8.43 8.66 1oeiA18 GLY 74 HA2 0.16 -0.01 0.28 -0.51 4.01 3.93 1oeiA18 GLY 74 HA3 0.19 0.22 0.71 -0.51 4.01 4.61 1oeiA18 GLN 75 H 0.51 -0.08 -0.04 -0.55 8.47 8.31 1oeiA18 GLN 75 HA 0.19 0.15 0.71 -0.75 4.36 4.66 1oeiA18 GLN 75 HB2 0.41 0.02 -0.31 -0.04 2.15 2.23 1oeiA18 GLN 75 HB3 0.24 -0.02 -0.53 -0.04 2.02 1.67 1oeiA18 GLN 75 HG2 0.30 0.04 -0.05 -0.04 2.40 2.64 1oeiA18 GLN 75 HG3 0.19 0.13 0.04 -0.04 2.39 2.70 1oeiA18 GLN 75 HE21 0.12 0.12 -0.16 -0.04 6.97 7.01 1oeiA18 GLN 75 HE22 0.07 -0.07 -0.28 -0.04 7.69 7.38 1oeiA18 PRO 76 HA 0.09 0.11 0.78 -0.51 4.44 4.91 1oeiA18 PRO 76 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1oeiA18 PRO 76 HB3 0.00 -0.02 0.16 -0.04 2.02 2.13 1oeiA18 PRO 76 HG2 0.08 0.26 -0.35 -0.04 2.03 1.97 1oeiA18 PRO 76 HG3 0.13 -0.08 0.01 -0.04 2.03 2.06 1oeiA18 PRO 76 HD2 0.22 0.26 -0.58 -0.04 3.68 3.55 1oeiA18 PRO 76 HD3 0.26 -0.02 0.04 -0.04 3.65 3.88 1oeiA18 HIS 77 H 0.07 0.25 -0.15 -0.55 8.41 8.04 1oeiA18 HIS 77 HA -0.05 -0.08 0.01 -0.75 4.63 3.75 1oeiA18 HIS 77 HB2 -0.02 0.01 -0.04 -0.04 3.26 3.17 1oeiA18 HIS 77 HB3 0.02 0.29 0.17 -0.04 3.20 3.63 1oeiA18 HIS 77 HD2 -0.16 0.04 -0.05 -0.04 6.97 6.76 1oeiA18 HIS 77 HE1 -0.06 0.08 0.03 -0.04 7.75 7.76 1oeiA18 GLY 78 H -1.77 -0.03 0.08 -0.55 8.43 6.16 1oeiA18 GLY 78 HA2 -0.01 0.09 0.25 -0.51 4.01 3.82 1oeiA18 GLY 78 HA3 -0.14 0.12 0.35 -0.51 4.01 3.83 1oeiA18 GLY 79 H -0.87 0.02 0.03 -0.55 8.43 7.06 1oeiA18 GLY 79 HA2 -0.68 0.17 0.80 -0.51 4.01 3.79 1oeiA18 GLY 79 HA3 -0.24 0.08 0.29 -0.51 4.01 3.62 1oeiA18 GLY 80 H -2.13 -0.02 0.03 -0.55 8.43 5.77 1oeiA18 GLY 80 HA2 -0.64 0.11 0.30 -0.51 4.01 3.27 1oeiA18 GLY 80 HA3 -0.37 0.09 0.48 -0.51 4.01 3.70 1oeiA18 TRP 81 H -0.99 -0.15 0.05 -0.55 7.97 6.33 1oeiA18 TRP 81 HA -0.02 0.28 0.80 -0.75 4.62 4.93 1oeiA18 TRP 81 HB2 -0.04 -0.11 0.18 -0.04 3.23 3.22 1oeiA18 TRP 81 HB3 -0.02 0.14 -0.06 -0.04 3.23 3.24 1oeiA18 TRP 81 HD1 -0.10 -0.10 -0.12 -0.04 7.22 6.86 1oeiA18 TRP 81 HE1 -0.10 0.32 -0.25 -0.04 10.20 10.12 1oeiA18 TRP 81 HE3 -0.02 0.06 -0.11 -0.04 7.59 7.49 1oeiA18 TRP 81 HZ2 -0.04 0.17 0.15 -0.04 7.44 7.68 1oeiA18 TRP 81 HZ3 -0.01 0.04 -0.05 -0.04 7.13 7.07 1oeiA18 TRP 81 HH2 -0.01 0.03 -0.00 -0.04 7.19 7.17 1oeiA18 GLY 82 H 0.32 0.14 0.10 -0.55 8.43 8.45 1oeiA18 GLY 82 HA2 0.05 0.02 0.32 -0.51 4.01 3.89 1oeiA18 GLY 82 HA3 0.05 0.16 0.28 -0.51 4.01 3.99 1oeiA18 GLN 83 H 0.25 -0.09 -0.80 -0.55 8.47 7.28 1oeiA18 GLN 83 HA -0.03 0.12 0.59 -0.75 4.36 4.28 1oeiA18 GLN 83 HB2 0.26 -0.20 -0.21 -0.04 2.15 1.96 1oeiA18 GLN 83 HB3 0.02 0.15 -0.65 -0.04 2.02 1.49 1oeiA18 GLN 83 HG2 -0.19 -0.03 -0.13 -0.04 2.40 2.01 1oeiA18 GLN 83 HG3 0.17 0.02 -0.08 -0.04 2.39 2.46 1oeiA18 GLN 83 HE21 -0.10 -0.09 0.08 -0.04 6.97 6.82 1oeiA18 GLN 83 HE22 -0.01 0.39 0.07 -0.04 7.69 8.10 1oeiA18 PRO 84 HA 0.03 -0.00 0.53 -0.51 4.44 4.49 1oeiA18 PRO 84 HB2 -0.04 0.12 0.01 -0.04 2.28 2.33 1oeiA18 PRO 84 HB3 0.09 -0.00 0.04 -0.04 2.02 2.12 1oeiA18 PRO 84 HG2 -0.08 0.30 -0.04 -0.04 2.03 2.17 1oeiA18 PRO 84 HG3 -0.04 -0.01 -0.09 -0.04 2.03 1.85 1oeiA18 PRO 84 HD2 -0.05 -0.16 -0.09 -0.04 3.68 3.34 1oeiA18 PRO 84 HD3 -0.02 -0.06 -0.19 -0.04 3.65 3.34