============================================================================= 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 20.631 -1.871 -0.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h3sA9 GLY 1 HA2 -0.02 -0.09 0.17 -0.51 4.01 3.56 2h3sA9 GLY 1 HA3 -0.02 -0.07 0.21 -0.51 4.01 3.63 2h3sA9 PRO 2 HA -0.01 0.07 0.39 -0.51 4.44 4.38 2h3sA9 PRO 2 HB2 -0.01 -0.01 0.11 -0.04 2.28 2.33 2h3sA9 PRO 2 HB3 -0.01 -0.01 0.09 -0.04 2.02 2.05 2h3sA9 PRO 2 HG2 -0.01 0.03 -0.09 -0.04 2.03 1.92 2h3sA9 PRO 2 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 2h3sA9 PRO 2 HD2 -0.01 0.13 0.12 -0.04 3.68 3.88 2h3sA9 PRO 2 HD3 -0.01 0.07 0.13 -0.04 3.65 3.79 2h3sA9 SER 3 H -0.01 0.59 -0.96 -0.55 8.46 7.53 2h3sA9 SER 3 HA -0.01 0.03 0.17 -0.75 4.49 3.93 2h3sA9 SER 3 HB2 -0.01 0.10 -0.08 -0.04 3.95 3.92 2h3sA9 SER 3 HB3 -0.01 -0.00 -0.12 -0.04 3.93 3.76 2h3sA9 GLN 4 H -0.01 0.04 0.04 -0.55 8.47 8.00 2h3sA9 GLN 4 HA -0.01 -0.00 0.32 -0.75 4.36 3.91 2h3sA9 GLN 4 HB2 -0.01 -0.09 -0.09 -0.04 2.15 1.91 2h3sA9 GLN 4 HB3 -0.02 0.13 0.01 -0.04 2.02 2.10 2h3sA9 GLN 4 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.35 2h3sA9 GLN 4 HG3 -0.01 -0.05 -0.00 -0.04 2.39 2.28 2h3sA9 GLN 4 HE21 -0.03 0.01 0.02 -0.04 6.97 6.93 2h3sA9 GLN 4 HE22 -0.06 -0.05 -0.03 -0.04 7.69 7.51 2h3sA9 PRO 5 HA -0.03 0.19 0.57 -0.51 4.44 4.66 2h3sA9 PRO 5 HB2 -0.01 0.06 0.03 -0.04 2.28 2.33 2h3sA9 PRO 5 HB3 -0.01 0.04 0.05 -0.04 2.02 2.05 2h3sA9 PRO 5 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2h3sA9 PRO 5 HG3 -0.00 -0.01 0.02 -0.04 2.03 2.01 2h3sA9 PRO 5 HD2 -0.00 0.01 0.13 -0.04 3.68 3.78 2h3sA9 PRO 5 HD3 -0.01 0.02 -0.07 -0.04 3.65 3.56 2h3sA9 THR 6 H -0.07 0.14 0.19 -0.55 8.28 7.99 2h3sA9 THR 6 HA -0.11 0.10 0.75 -0.75 4.39 4.38 2h3sA9 THR 6 HB -0.17 0.10 0.13 -0.04 4.32 4.34 2h3sA9 THR 6 HG23 -0.24 0.05 -0.01 -0.04 1.22 0.98 2h3sA9 TYR 7 H -0.38 0.04 0.09 -0.55 8.29 7.49 2h3sA9 TYR 7 HA 0.00 0.10 0.42 -0.75 4.56 4.33 2h3sA9 TYR 7 HB2 0.00 0.07 0.04 -0.04 3.06 3.13 2h3sA9 TYR 7 HB3 0.00 -0.02 0.09 -0.04 2.98 3.01 2h3sA9 TYR 7 HD2 0.00 0.09 -0.24 -0.04 7.15 6.96 2h3sA9 TYR 7 HE2 0.00 -0.02 -0.04 -0.04 6.85 6.75 2h3sA9 PRO 8 HA 0.06 0.07 0.34 -0.51 4.44 4.39 2h3sA9 PRO 8 HB2 0.05 0.01 -0.02 -0.04 2.28 2.29 2h3sA9 PRO 8 HB3 0.04 0.03 0.09 -0.04 2.02 2.15 2h3sA9 PRO 8 HG2 0.07 0.01 0.12 -0.04 2.03 2.19 2h3sA9 PRO 8 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2h3sA9 PRO 8 HD2 0.15 0.05 0.20 -0.04 3.68 4.04 2h3sA9 PRO 8 HD3 0.08 0.17 0.18 -0.04 3.65 4.04 2h3sA9 GLY 9 H 0.05 0.27 0.11 -0.55 8.43 8.31 2h3sA9 GLY 9 HA2 0.06 0.01 0.17 -0.51 4.01 3.74 2h3sA9 GLY 9 HA3 0.14 0.17 0.43 -0.51 4.01 4.23