============================================================================= 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 5 0.900 5.508 -6.999 -5.031 -99.200 -91.000 TYR 9 0.840 -6.963 -2.350 -4.366 -99.200 -91.000 PHE 10 1.000 -12.561 -0.911 3.108 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s7pA1 GLY 1 HA2 -0.03 -0.03 0.21 -0.51 4.01 3.65 1s7pA1 GLY 1 HA3 -0.03 -0.04 0.12 -0.51 4.01 3.55 1s7pA1 GLY 2 H -0.03 0.23 -0.06 -0.55 8.43 8.02 1s7pA1 GLY 2 HA2 -0.02 0.08 0.45 -0.51 4.01 4.02 1s7pA1 GLY 2 HA3 -0.02 -0.06 0.37 -0.51 4.01 3.79 1s7pA1 ALA 3 H -0.02 0.11 0.13 -0.55 8.40 8.06 1s7pA1 ALA 3 HA -0.05 0.09 0.56 -0.75 4.34 4.18 1s7pA1 ALA 3 HB3 -0.04 0.01 0.10 -0.04 1.41 1.43 1s7pA1 GLY 4 H -0.10 0.22 0.15 -0.55 8.43 8.16 1s7pA1 GLY 4 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 1s7pA1 GLY 4 HA3 -0.01 0.05 0.38 -0.51 4.01 3.92 1s7pA1 HIS 5 H 0.09 0.05 0.15 -0.55 8.41 8.16 1s7pA1 HIS 5 HA -0.01 0.21 0.91 -0.75 4.63 4.99 1s7pA1 HIS 5 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.26 1s7pA1 HIS 5 HB3 -0.00 0.02 0.03 -0.04 3.20 3.20 1s7pA1 HIS 5 HD2 -0.00 -0.01 0.01 -0.04 6.97 6.93 1s7pA1 HIS 5 HE1 -0.01 -0.00 -0.08 -0.04 7.75 7.62 1s7pA1 VAL 6 H 0.07 -0.03 0.17 -0.55 8.24 7.89 1s7pA1 VAL 6 HA 0.02 0.20 0.78 -0.75 4.13 4.37 1s7pA1 VAL 6 HB -0.05 -0.02 0.12 -0.04 2.12 2.13 1s7pA1 VAL 6 HG13 -0.06 0.03 0.02 -0.04 0.97 0.91 1s7pA1 VAL 6 HG23 0.04 -0.03 0.01 -0.04 0.95 0.92 1s7pA1 PRO 7 HA -0.08 0.06 0.35 -0.51 4.44 4.26 1s7pA1 PRO 7 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.16 1s7pA1 PRO 7 HB3 0.01 0.05 0.06 -0.04 2.02 2.11 1s7pA1 PRO 7 HG2 0.21 -0.01 0.11 -0.04 2.03 2.30 1s7pA1 PRO 7 HG3 0.13 0.05 0.09 -0.04 2.03 2.26 1s7pA1 PRO 7 HD2 0.05 0.05 0.28 -0.04 3.68 4.02 1s7pA1 PRO 7 HD3 0.03 0.27 0.24 -0.04 3.65 4.15 1s7pA1 GLU 8 H -0.10 0.15 0.08 -0.55 8.60 8.18 1s7pA1 GLU 8 HA -0.24 0.15 0.54 -0.75 4.29 3.98 1s7pA1 GLU 8 HB2 -0.05 -0.05 0.17 -0.04 2.09 2.12 1s7pA1 GLU 8 HB3 -0.06 -0.02 0.16 -0.04 1.99 2.03 1s7pA1 GLU 8 HG2 -0.10 -0.08 0.02 -0.04 2.34 2.15 1s7pA1 GLU 8 HG3 -0.08 -0.06 0.04 -0.04 2.34 2.19 1s7pA1 TYR 9 H -0.69 0.59 -0.19 -0.55 8.29 7.46 1s7pA1 TYR 9 HA 0.07 0.04 0.49 -0.75 4.56 4.41 1s7pA1 TYR 9 HB2 0.05 -0.05 -0.01 -0.04 3.06 3.01 1s7pA1 TYR 9 HB3 0.04 -0.02 -0.01 -0.04 2.98 2.95 1s7pA1 TYR 9 HD2 0.06 -0.04 -0.06 -0.04 7.15 7.07 1s7pA1 TYR 9 HE2 0.04 -0.04 0.03 -0.04 6.85 6.83 1s7pA1 PHE 10 H 0.25 0.07 0.06 -0.55 8.34 8.17 1s7pA1 PHE 10 HA 0.11 0.15 0.33 -0.75 4.62 4.46 1s7pA1 PHE 10 HB2 0.06 0.17 -0.31 -0.04 3.15 3.03 1s7pA1 PHE 10 HB3 0.05 -0.01 -0.03 -0.04 3.06 3.03 1s7pA1 PHE 10 HD2 0.04 0.03 0.04 -0.04 7.28 7.35 1s7pA1 PHE 10 HE2 0.02 -0.01 0.01 -0.04 7.38 7.36 1s7pA1 PHE 10 HZ 0.02 -0.02 0.00 -0.04 7.32 7.28