============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 7 0.840 14.758 -9.205 4.400 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3sA12 GLY 1 HA2 0.00 -0.07 0.09 -0.51 4.01 3.53 2h3sA12 GLY 1 HA3 0.00 -0.01 0.16 -0.51 4.01 3.65 2h3sA12 PRO 2 HA 0.01 0.02 0.58 -0.51 4.44 4.54 2h3sA12 PRO 2 HB2 0.01 0.06 0.09 -0.04 2.28 2.39 2h3sA12 PRO 2 HB3 0.01 -0.02 0.12 -0.04 2.02 2.09 2h3sA12 PRO 2 HG2 0.00 0.02 0.13 -0.04 2.03 2.15 2h3sA12 PRO 2 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 2h3sA12 PRO 2 HD2 0.00 0.11 0.13 -0.04 3.68 3.88 2h3sA12 PRO 2 HD3 0.00 0.07 0.12 -0.04 3.65 3.80 2h3sA12 SER 3 H 0.01 0.11 0.24 -0.55 8.46 8.28 2h3sA12 SER 3 HA 0.01 0.09 0.60 -0.75 4.49 4.43 2h3sA12 SER 3 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 2h3sA12 SER 3 HB3 0.01 -0.07 0.04 -0.04 3.93 3.88 2h3sA12 GLN 4 H 0.00 0.11 -0.01 -0.55 8.47 8.03 2h3sA12 GLN 4 HA 0.02 0.20 0.73 -0.75 4.36 4.55 2h3sA12 GLN 4 HB2 0.00 0.08 -0.23 -0.04 2.15 1.97 2h3sA12 GLN 4 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 2h3sA12 GLN 4 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.31 2h3sA12 GLN 4 HG3 0.01 0.02 -0.03 -0.04 2.39 2.35 2h3sA12 GLN 4 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2h3sA12 GLN 4 HE22 -0.00 -0.03 -0.00 -0.04 7.69 7.62 2h3sA12 PRO 5 HA -0.05 0.05 0.58 -0.51 4.44 4.51 2h3sA12 PRO 5 HB2 0.10 0.07 0.06 -0.04 2.28 2.47 2h3sA12 PRO 5 HB3 0.02 -0.01 0.08 -0.04 2.02 2.07 2h3sA12 PRO 5 HG2 0.13 0.03 0.09 -0.04 2.03 2.24 2h3sA12 PRO 5 HG3 0.08 0.02 0.02 -0.04 2.03 2.11 2h3sA12 PRO 5 HD2 0.04 0.20 -0.13 -0.04 3.68 3.75 2h3sA12 PRO 5 HD3 0.03 -0.01 -0.21 -0.04 3.65 3.42 2h3sA12 THR 6 H -0.08 0.15 0.26 -0.55 8.28 8.07 2h3sA12 THR 6 HA 0.07 0.12 0.70 -0.75 4.39 4.52 2h3sA12 THR 6 HB 0.00 -0.06 0.05 -0.04 4.32 4.27 2h3sA12 THR 6 HG23 0.00 0.04 -0.02 -0.04 1.22 1.21 2h3sA12 TYR 7 H 0.13 0.12 -0.10 -0.55 8.29 7.89 2h3sA12 TYR 7 HA 0.00 0.17 0.67 -0.75 4.56 4.65 2h3sA12 TYR 7 HB2 0.00 -0.04 0.06 -0.04 3.06 3.05 2h3sA12 TYR 7 HB3 0.00 0.01 0.13 -0.04 2.98 3.07 2h3sA12 TYR 7 HD2 0.00 0.03 -0.20 -0.04 7.15 6.94 2h3sA12 TYR 7 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 2h3sA12 PRO 8 HA 0.04 0.07 0.60 -0.51 4.44 4.64 2h3sA12 PRO 8 HB2 0.01 0.01 -0.01 -0.04 2.28 2.24 2h3sA12 PRO 8 HB3 0.01 0.02 0.08 -0.04 2.02 2.09 2h3sA12 PRO 8 HG2 -0.01 0.05 -0.07 -0.04 2.03 1.97 2h3sA12 PRO 8 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.01 2h3sA12 PRO 8 HD2 -0.05 0.17 0.02 -0.04 3.68 3.79 2h3sA12 PRO 8 HD3 -0.03 0.04 -0.16 -0.04 3.65 3.46 2h3sA12 GLY 9 H 0.02 0.07 0.05 -0.55 8.43 8.03 2h3sA12 GLY 9 HA2 0.02 0.06 0.19 -0.51 4.01 3.77 2h3sA12 GLY 9 HA3 0.03 0.19 0.25 -0.51 4.01 3.97