============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 1 0.900 0.376 4.399 -4.005 -99.200 -91.000 TRP 5 1.040 2.304 -3.415 -3.860 -99.200 -91.000 TRP6 5 1.020 4.690 -3.337 -4.066 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oehA10 HIS 61 H 0.11 0.23 -0.21 -0.55 8.41 8.00 1oehA10 HIS 61 HA 0.00 -0.11 -0.11 -0.75 4.63 3.66 1oehA10 HIS 61 HB2 -0.01 0.02 0.02 -0.04 3.26 3.25 1oehA10 HIS 61 HB3 0.00 0.05 -0.01 -0.04 3.20 3.19 1oehA10 HIS 61 HD2 -0.10 0.07 -0.08 -0.04 6.97 6.81 1oehA10 HIS 61 HE1 -0.05 0.09 0.02 -0.04 7.75 7.76 1oehA10 GLY 62 H -1.88 -0.06 0.06 -0.55 8.43 6.01 1oehA10 GLY 62 HA2 0.05 0.15 0.29 -0.51 4.01 3.99 1oehA10 GLY 62 HA3 -0.16 0.09 0.38 -0.51 4.01 3.80 1oehA10 GLY 63 H -0.76 0.00 0.03 -0.55 8.43 7.16 1oehA10 GLY 63 HA2 -0.84 0.17 0.80 -0.51 4.01 3.63 1oehA10 GLY 63 HA3 -0.26 0.08 0.31 -0.51 4.01 3.62 1oehA10 GLY 64 H -1.86 0.01 0.03 -0.55 8.43 6.06 1oehA10 GLY 64 HA2 -0.49 0.11 0.30 -0.51 4.01 3.42 1oehA10 GLY 64 HA3 -0.26 0.07 0.47 -0.51 4.01 3.79 1oehA10 TRP 65 H -0.66 -0.11 0.03 -0.55 7.97 6.68 1oehA10 TRP 65 HA 0.02 0.26 0.75 -0.75 4.62 4.89 1oehA10 TRP 65 HB2 0.01 -0.08 0.14 -0.04 3.23 3.26 1oehA10 TRP 65 HB3 0.01 0.11 -0.11 -0.04 3.23 3.20 1oehA10 TRP 65 HD1 -0.00 0.01 -0.27 -0.04 7.22 6.92 1oehA10 TRP 65 HE1 -0.04 0.38 -0.22 -0.04 10.20 10.27 1oehA10 TRP 65 HE3 0.01 0.04 -0.07 -0.04 7.59 7.52 1oehA10 TRP 65 HZ2 -0.02 0.16 0.14 -0.04 7.44 7.68 1oehA10 TRP 65 HZ3 0.00 0.03 -0.03 -0.04 7.13 7.09 1oehA10 TRP 65 HH2 -0.00 0.02 0.01 -0.04 7.19 7.18 1oehA10 GLY 66 H 0.36 0.14 0.06 -0.55 8.43 8.44 1oehA10 GLY 66 HA2 0.11 0.01 0.35 -0.51 4.01 3.98 1oehA10 GLY 66 HA3 0.13 0.16 0.33 -0.51 4.01 4.12 1oehA10 GLN 67 H 0.26 0.36 -0.71 -0.55 8.47 7.84 1oehA10 GLN 67 HA 0.12 0.17 0.71 -0.75 4.36 4.60 1oehA10 GLN 67 HB2 0.43 -0.23 -0.28 -0.04 2.15 2.03 1oehA10 GLN 67 HB3 0.13 0.14 -0.58 -0.04 2.02 1.66 1oehA10 GLN 67 HG2 0.18 -0.05 -0.29 -0.04 2.40 2.21 1oehA10 GLN 67 HG3 0.22 0.01 -0.07 -0.04 2.39 2.51 1oehA10 GLN 67 HE21 0.05 0.53 0.11 -0.04 6.97 7.62 1oehA10 GLN 67 HE22 0.05 -0.07 0.08 -0.04 7.69 7.71 1oehA10 PRO 68 HA 0.09 0.08 0.52 -0.51 4.44 4.63 1oehA10 PRO 68 HB2 0.03 0.11 0.02 -0.04 2.28 2.39 1oehA10 PRO 68 HB3 0.15 -0.02 0.04 -0.04 2.02 2.15 1oehA10 PRO 68 HG2 0.02 0.29 -0.07 -0.04 2.03 2.23 1oehA10 PRO 68 HG3 0.04 -0.01 -0.09 -0.04 2.03 1.92 1oehA10 PRO 68 HD2 0.12 -0.12 -0.06 -0.04 3.68 3.58 1oehA10 PRO 68 HD3 0.08 -0.05 -0.19 -0.04 3.65 3.45