============================================================================= 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 4 0.900 7.653 -9.286 -1.993 -99.200 -91.000 TRP 6 1.040 7.248 -9.439 -11.618 -99.200 -91.000 TRP6 6 1.020 7.405 -7.087 -11.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2p5hA19 VAL 1 HA -0.00 -0.01 0.15 -0.75 4.13 3.51 2p5hA19 VAL 1 HB -0.00 0.00 0.04 -0.04 2.12 2.12 2p5hA19 VAL 1 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.88 2p5hA19 VAL 1 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 2p5hA19 ASP 2 H -0.01 0.18 0.08 -0.55 8.40 8.11 2p5hA19 ASP 2 HA 0.00 -0.03 0.43 -0.75 4.63 4.28 2p5hA19 ASP 2 HB2 -0.01 0.05 0.17 -0.04 2.71 2.89 2p5hA19 ASP 2 HB3 0.03 -0.08 0.04 -0.04 2.70 2.64 2p5hA19 ILE 3 H -0.00 0.10 0.15 -0.55 8.25 7.95 2p5hA19 ILE 3 HA -0.00 0.25 0.80 -0.75 4.18 4.47 2p5hA19 ILE 3 HB 0.02 -0.03 0.18 -0.04 1.89 2.01 2p5hA19 ILE 3 HG12 -0.01 0.05 0.08 -0.04 1.49 1.58 2p5hA19 ILE 3 HG13 -0.02 -0.04 -0.03 -0.04 1.21 1.07 2p5hA19 ILE 3 HG23 0.01 0.07 -0.07 -0.04 0.93 0.90 2p5hA19 ILE 3 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86 2p5hA19 HIS 4 H 0.06 0.09 -0.39 -0.55 8.41 7.63 2p5hA19 HIS 4 HA -0.02 -0.03 0.44 -0.75 4.63 4.26 2p5hA19 HIS 4 HB2 -0.05 -0.08 0.07 -0.04 3.26 3.16 2p5hA19 HIS 4 HB3 -0.10 0.07 0.04 -0.04 3.20 3.17 2p5hA19 HIS 4 HD2 -0.03 -0.03 -0.00 -0.04 6.97 6.87 2p5hA19 HIS 4 HE1 0.00 0.01 -0.08 -0.04 7.75 7.64 2p5hA19 VAL 5 H 0.04 0.04 0.18 -0.55 8.24 7.94 2p5hA19 VAL 5 HA 0.21 0.09 0.36 -0.75 4.13 4.04 2p5hA19 VAL 5 HB 0.31 -0.13 0.20 -0.04 2.12 2.45 2p5hA19 VAL 5 HG13 0.10 0.01 0.10 -0.04 0.97 1.13 2p5hA19 VAL 5 HG23 0.15 0.06 -0.08 -0.04 0.95 1.05 2p5hA19 TRP 6 H 0.69 0.08 0.13 -0.55 7.97 8.32 2p5hA19 TRP 6 HA 0.03 0.13 0.53 -0.75 4.62 4.55 2p5hA19 TRP 6 HB2 0.02 0.02 0.13 -0.04 3.23 3.36 2p5hA19 TRP 6 HB3 0.02 -0.13 0.02 -0.04 3.23 3.09 2p5hA19 TRP 6 HD1 0.00 -0.02 0.02 -0.04 7.22 7.19 2p5hA19 TRP 6 HE1 0.00 0.01 -0.00 -0.04 10.20 10.17 2p5hA19 TRP 6 HE3 0.03 -0.12 0.08 -0.04 7.59 7.54 2p5hA19 TRP 6 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 2p5hA19 TRP 6 HZ3 0.02 0.02 -0.02 -0.04 7.13 7.11 2p5hA19 TRP 6 HH2 0.01 0.01 -0.02 -0.04 7.19 7.15 2p5hA19 ASP 7 H 0.08 0.17 0.16 -0.55 8.40 8.25 2p5hA19 ASP 7 HA 0.06 0.12 0.34 -0.75 4.63 4.39 2p5hA19 ASP 7 HB2 0.03 -0.01 0.04 -0.04 2.71 2.73 2p5hA19 ASP 7 HB3 -0.02 0.06 0.13 -0.04 2.70 2.83 2p5hA19 GLY 8 H 0.20 0.03 -0.38 -0.55 8.43 7.73 2p5hA19 GLY 8 HA2 0.10 -0.01 0.24 -0.51 4.01 3.83 2p5hA19 GLY 8 HA3 0.08 0.22 0.63 -0.51 4.01 4.43 2p5hA19 VAL 9 H 0.07 0.04 -0.57 -0.55 8.24 7.24 2p5hA19 VAL 9 HA 0.04 0.27 0.65 -0.75 4.13 4.33 2p5hA19 VAL 9 HB 0.03 0.02 0.02 -0.04 2.12 2.15 2p5hA19 VAL 9 HG13 0.03 0.05 -0.13 -0.04 0.97 0.87 2p5hA19 VAL 9 HG23 0.03 -0.00 -0.03 -0.04 0.95 0.91