============================================================================= 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 3.117 -9.381 32.178 -99.200 -91.000 TRP 5 1.040 5.925 -7.515 39.680 -99.200 -91.000 TRP6 5 1.020 7.830 -8.947 39.938 -99.200 -91.000 HIS 9 0.900 -5.995 -2.891 36.384 -99.200 -91.000 TRP 13 1.040 -5.270 -5.449 30.202 -99.200 -91.000 TRP6 13 1.020 -6.878 -7.227 30.154 -99.200 -91.000 HIS 17 0.900 2.877 4.709 32.767 -99.200 -91.000 TRP 21 1.040 -2.431 8.020 27.661 -99.200 -91.000 TRP6 21 1.020 -1.349 8.905 25.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oeiA14 HIS 61 H 0.09 0.10 0.00 -0.55 8.41 8.06 1oeiA14 HIS 61 HA -0.05 -0.12 0.08 -0.75 4.63 3.78 1oeiA14 HIS 61 HB2 -0.06 0.14 0.15 -0.04 3.26 3.46 1oeiA14 HIS 61 HB3 -0.05 0.02 0.15 -0.04 3.20 3.28 1oeiA14 HIS 61 HD2 -0.22 -0.26 -0.23 -0.04 6.97 6.21 1oeiA14 HIS 61 HE1 -0.15 0.03 -0.01 -0.04 7.75 7.58 1oeiA14 GLY 62 H 0.14 0.23 -0.00 -0.55 8.43 8.25 1oeiA14 GLY 62 HA2 0.22 0.01 0.37 -0.51 4.01 4.11 1oeiA14 GLY 62 HA3 0.12 0.14 0.31 -0.51 4.01 4.06 1oeiA14 GLY 63 H -0.07 0.71 -0.28 -0.55 8.43 8.25 1oeiA14 GLY 63 HA2 -0.34 0.16 0.61 -0.51 4.01 3.93 1oeiA14 GLY 63 HA3 -0.33 0.09 0.26 -0.51 4.01 3.52 1oeiA14 GLY 64 H -0.73 -0.05 -0.15 -0.55 8.43 6.95 1oeiA14 GLY 64 HA2 -0.54 0.23 0.82 -0.51 4.01 4.01 1oeiA14 GLY 64 HA3 -0.06 0.06 0.17 -0.51 4.01 3.67 1oeiA14 TRP 65 H -0.78 -0.14 -0.07 -0.55 7.97 6.43 1oeiA14 TRP 65 HA -0.02 0.28 0.70 -0.75 4.62 4.83 1oeiA14 TRP 65 HB2 0.00 -0.03 0.10 -0.04 3.23 3.26 1oeiA14 TRP 65 HB3 0.01 0.14 -0.20 -0.04 3.23 3.13 1oeiA14 TRP 65 HD1 0.03 -0.25 -0.06 -0.04 7.22 6.89 1oeiA14 TRP 65 HE1 0.04 0.47 -0.07 -0.04 10.20 10.60 1oeiA14 TRP 65 HE3 0.01 0.02 -0.13 -0.04 7.59 7.45 1oeiA14 TRP 65 HZ2 0.01 0.08 0.08 -0.04 7.44 7.58 1oeiA14 TRP 65 HZ3 0.00 0.01 -0.04 -0.04 7.13 7.05 1oeiA14 TRP 65 HH2 0.00 0.01 -0.00 -0.04 7.19 7.15 1oeiA14 GLY 66 H 0.44 0.16 0.07 -0.55 8.43 8.55 1oeiA14 GLY 66 HA2 0.13 0.04 0.27 -0.51 4.01 3.94 1oeiA14 GLY 66 HA3 0.13 0.12 0.24 -0.51 4.01 3.99 1oeiA14 GLN 67 H 0.43 -0.10 -0.53 -0.55 8.47 7.73 1oeiA14 GLN 67 HA 0.16 0.17 0.57 -0.75 4.36 4.51 1oeiA14 GLN 67 HB2 0.30 -0.12 -0.01 -0.04 2.15 2.27 1oeiA14 GLN 67 HB3 0.18 -0.04 0.05 -0.04 2.02 2.16 1oeiA14 GLN 67 HG2 0.22 0.05 0.07 -0.04 2.40 2.70 1oeiA14 GLN 67 HG3 0.17 0.06 -0.02 -0.04 2.39 2.56 1oeiA14 GLN 67 HE21 0.44 0.21 0.13 -0.04 6.97 7.71 1oeiA14 GLN 67 HE22 0.16 -0.06 0.03 -0.04 7.69 7.78 1oeiA14 PRO 68 HA -0.06 0.02 0.38 -0.51 4.44 4.26 1oeiA14 PRO 68 HB2 -0.54 0.05 -0.17 -0.04 2.28 1.58 1oeiA14 PRO 68 HB3 -0.62 0.02 0.00 -0.04 2.02 1.38 1oeiA14 PRO 68 HG2 -0.21 0.30 -0.22 -0.04 2.03 1.86 1oeiA14 PRO 68 HG3 -0.32 -0.04 -0.14 -0.04 2.03 1.49 1oeiA14 PRO 68 HD2 0.08 -0.11 -0.28 -0.04 3.68 3.33 1oeiA14 PRO 68 HD3 0.04 -0.05 -0.08 -0.04 3.65 3.52 1oeiA14 HIS 69 H 0.18 0.27 0.13 -0.55 8.41 8.44 1oeiA14 HIS 69 HA 0.03 0.11 0.45 -0.75 4.63 4.46 1oeiA14 HIS 69 HB2 0.08 0.14 0.00 -0.04 3.26 3.45 1oeiA14 HIS 69 HB3 0.15 -0.08 -0.17 -0.04 3.20 3.06 1oeiA14 HIS 69 HD2 0.07 0.04 -0.00 -0.04 6.97 7.03 1oeiA14 HIS 69 HE1 0.14 -0.00 -0.03 -0.04 7.75 7.82 1oeiA14 GLY 70 H -0.32 0.28 0.15 -0.55 8.43 7.99 1oeiA14 GLY 70 HA2 0.61 0.05 0.19 -0.51 4.01 4.35 1oeiA14 GLY 70 HA3 -0.04 0.07 0.35 -0.51 4.01 3.88 1oeiA14 GLY 71 H -0.53 0.16 -0.96 -0.55 8.43 6.55 1oeiA14 GLY 71 HA2 -1.51 0.08 0.36 -0.51 4.01 2.43 1oeiA14 GLY 71 HA3 -0.63 0.08 0.29 -0.51 4.01 3.24 1oeiA14 GLY 72 H -0.81 0.21 -0.03 -0.55 8.43 7.25 1oeiA14 GLY 72 HA2 -0.42 0.21 0.69 -0.51 4.01 3.98 1oeiA14 GLY 72 HA3 -0.24 -0.11 0.24 -0.51 4.01 3.39 1oeiA14 TRP 73 H -0.41 -0.07 -0.02 -0.55 7.97 6.93 1oeiA14 TRP 73 HA 0.04 0.22 0.52 -0.75 4.62 4.64 1oeiA14 TRP 73 HB2 0.04 -0.05 0.15 -0.04 3.23 3.32 1oeiA14 TRP 73 HB3 0.03 0.10 -0.04 -0.04 3.23 3.28 1oeiA14 TRP 73 HD1 0.07 -0.06 0.05 -0.04 7.22 7.23 1oeiA14 TRP 73 HE1 0.16 0.22 0.07 -0.04 10.20 10.61 1oeiA14 TRP 73 HE3 0.02 0.02 -0.06 -0.04 7.59 7.52 1oeiA14 TRP 73 HZ2 0.05 -0.01 -0.04 -0.04 7.44 7.39 1oeiA14 TRP 73 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.08 1oeiA14 TRP 73 HH2 0.01 0.02 -0.00 -0.04 7.19 7.18 1oeiA14 GLY 74 H 0.29 0.07 0.12 -0.55 8.43 8.36 1oeiA14 GLY 74 HA2 0.12 0.01 0.28 -0.51 4.01 3.91 1oeiA14 GLY 74 HA3 0.19 0.23 0.55 -0.51 4.01 4.47 1oeiA14 GLN 75 H 0.33 -0.05 0.01 -0.55 8.47 8.21 1oeiA14 GLN 75 HA 0.05 0.24 0.41 -0.75 4.36 4.31 1oeiA14 GLN 75 HB2 0.70 0.08 0.05 -0.04 2.15 2.94 1oeiA14 GLN 75 HB3 0.06 -0.01 -0.01 -0.04 2.02 2.02 1oeiA14 GLN 75 HG2 0.38 -0.01 -0.03 -0.04 2.40 2.71 1oeiA14 GLN 75 HG3 -0.09 0.07 0.04 -0.04 2.39 2.38 1oeiA14 GLN 75 HE21 -1.72 0.03 0.04 -0.04 6.97 5.29 1oeiA14 GLN 75 HE22 -0.66 0.01 0.05 -0.04 7.69 7.06 1oeiA14 PRO 76 HA 0.16 0.16 0.47 -0.51 4.44 4.72 1oeiA14 PRO 76 HB2 0.11 -0.08 0.03 -0.04 2.28 2.30 1oeiA14 PRO 76 HB3 0.11 -0.39 0.29 -0.04 2.02 2.00 1oeiA14 PRO 76 HG2 0.16 0.33 -0.24 -0.04 2.03 2.24 1oeiA14 PRO 76 HG3 0.09 -0.16 -0.29 -0.04 2.03 1.63 1oeiA14 PRO 76 HD2 0.30 0.18 -1.19 -0.04 3.68 2.93 1oeiA14 PRO 76 HD3 0.39 -0.03 -0.12 -0.04 3.65 3.84 1oeiA14 HIS 77 H 0.12 0.44 -0.44 -0.55 8.41 7.98 1oeiA14 HIS 77 HA 0.03 -0.15 0.26 -0.75 4.63 4.02 1oeiA14 HIS 77 HB2 0.03 0.01 -0.03 -0.04 3.26 3.24 1oeiA14 HIS 77 HB3 0.02 0.08 0.25 -0.04 3.20 3.51 1oeiA14 HIS 77 HD2 -0.11 -0.31 -0.18 -0.04 6.97 6.33 1oeiA14 HIS 77 HE1 -0.05 0.02 0.00 -0.04 7.75 7.67 1oeiA14 GLY 78 H 0.27 -0.02 -0.08 -0.55 8.43 8.05 1oeiA14 GLY 78 HA2 0.26 0.04 0.29 -0.51 4.01 4.10 1oeiA14 GLY 78 HA3 0.17 0.25 0.72 -0.51 4.01 4.64 1oeiA14 GLY 79 H -0.04 0.25 -0.18 -0.55 8.43 7.91 1oeiA14 GLY 79 HA2 -0.82 0.12 0.78 -0.51 4.01 3.58 1oeiA14 GLY 79 HA3 -0.34 0.09 0.33 -0.51 4.01 3.58 1oeiA14 GLY 80 H -1.72 -0.05 0.02 -0.55 8.43 6.13 1oeiA14 GLY 80 HA2 -0.40 0.14 0.43 -0.51 4.01 3.67 1oeiA14 GLY 80 HA3 0.08 0.08 0.37 -0.51 4.01 4.03 1oeiA14 TRP 81 H -0.32 -0.17 0.05 -0.55 7.97 6.99 1oeiA14 TRP 81 HA 0.01 0.28 0.84 -0.75 4.62 5.00 1oeiA14 TRP 81 HB2 0.01 0.02 0.14 -0.04 3.23 3.35 1oeiA14 TRP 81 HB3 0.02 0.14 -0.14 -0.04 3.23 3.21 1oeiA14 TRP 81 HD1 0.03 -0.22 0.09 -0.04 7.22 7.08 1oeiA14 TRP 81 HE1 0.04 0.56 0.07 -0.04 10.20 10.83 1oeiA14 TRP 81 HE3 0.02 0.05 -0.07 -0.04 7.59 7.55 1oeiA14 TRP 81 HZ2 0.02 0.11 0.12 -0.04 7.44 7.66 1oeiA14 TRP 81 HZ3 0.01 0.03 -0.02 -0.04 7.13 7.11 1oeiA14 TRP 81 HH2 0.01 0.03 0.01 -0.04 7.19 7.20 1oeiA14 GLY 82 H 0.40 0.11 0.13 -0.55 8.43 8.53 1oeiA14 GLY 82 HA2 0.07 0.02 0.29 -0.51 4.01 3.88 1oeiA14 GLY 82 HA3 0.09 0.23 0.55 -0.51 4.01 4.37 1oeiA14 GLN 83 H 0.43 -0.12 -0.13 -0.55 8.47 8.10 1oeiA14 GLN 83 HA 0.07 0.10 0.59 -0.75 4.36 4.37 1oeiA14 GLN 83 HB2 0.40 -0.20 0.05 -0.04 2.15 2.35 1oeiA14 GLN 83 HB3 0.19 0.31 -0.13 -0.04 2.02 2.35 1oeiA14 GLN 83 HG2 0.27 0.12 0.05 -0.04 2.40 2.80 1oeiA14 GLN 83 HG3 0.10 -0.04 -0.09 -0.04 2.39 2.32 1oeiA14 GLN 83 HE21 0.01 0.07 -0.16 -0.04 6.97 6.85 1oeiA14 GLN 83 HE22 -0.02 -0.03 -0.25 -0.04 7.69 7.35 1oeiA14 PRO 84 HA -0.05 0.26 0.47 -0.51 4.44 4.61 1oeiA14 PRO 84 HB2 -0.33 0.11 0.03 -0.04 2.28 2.05 1oeiA14 PRO 84 HB3 -0.52 -0.02 0.07 -0.04 2.02 1.51 1oeiA14 PRO 84 HG2 -0.16 0.25 -0.13 -0.04 2.03 1.96 1oeiA14 PRO 84 HG3 -0.24 -0.12 -0.05 -0.04 2.03 1.58 1oeiA14 PRO 84 HD2 0.10 0.34 -0.47 -0.04 3.68 3.61 1oeiA14 PRO 84 HD3 0.17 -0.19 0.00 -0.04 3.65 3.59