============================================================================= 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 12.982 -4.453 2.720 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h4bA6 GLY 1 HA2 0.01 -0.08 0.14 -0.51 4.01 3.57 2h4bA6 GLY 1 HA3 0.01 -0.02 0.19 -0.51 4.01 3.68 2h4bA6 PRO 2 HA 0.01 0.02 0.46 -0.51 4.44 4.42 2h4bA6 PRO 2 HB2 0.05 0.03 -0.07 -0.04 2.28 2.25 2h4bA6 PRO 2 HB3 0.04 -0.00 0.09 -0.04 2.02 2.10 2h4bA6 PRO 2 HG2 0.04 0.06 -0.01 -0.04 2.03 2.08 2h4bA6 PRO 2 HG3 0.06 0.01 0.04 -0.04 2.03 2.10 2h4bA6 PRO 2 HD2 0.02 0.10 0.17 -0.04 3.68 3.94 2h4bA6 PRO 2 HD3 0.03 0.09 0.13 -0.04 3.65 3.86 2h4bA6 SER 3 H 0.00 -0.03 0.13 -0.55 8.46 8.02 2h4bA6 SER 3 HA 0.01 0.21 0.84 -0.75 4.49 4.80 2h4bA6 SER 3 HB2 0.00 0.12 -0.11 -0.04 3.95 3.92 2h4bA6 SER 3 HB3 -0.00 -0.11 0.11 -0.04 3.93 3.89 2h4bA6 GLN 4 H -0.01 0.02 0.05 -0.55 8.47 7.99 2h4bA6 GLN 4 HA 0.02 0.22 0.69 -0.75 4.36 4.53 2h4bA6 GLN 4 HB2 0.00 0.00 0.12 -0.04 2.15 2.23 2h4bA6 GLN 4 HB3 0.01 0.10 -0.16 -0.04 2.02 1.92 2h4bA6 GLN 4 HG2 -0.00 0.00 -0.09 -0.04 2.40 2.27 2h4bA6 GLN 4 HG3 -0.01 -0.03 -0.01 -0.04 2.39 2.30 2h4bA6 GLN 4 HE21 -0.01 0.01 0.12 -0.04 6.97 7.04 2h4bA6 GLN 4 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 2h4bA6 PRO 5 HA -0.12 0.04 0.64 -0.51 4.44 4.50 2h4bA6 PRO 5 HB2 -0.45 0.15 0.02 -0.04 2.28 1.96 2h4bA6 PRO 5 HB3 -0.14 -0.02 0.12 -0.04 2.02 1.94 2h4bA6 PRO 5 HG2 -0.07 0.07 0.01 -0.04 2.03 2.00 2h4bA6 PRO 5 HG3 -0.01 0.02 0.03 -0.04 2.03 2.04 2h4bA6 PRO 5 HD2 0.04 0.21 -0.06 -0.04 3.68 3.83 2h4bA6 PRO 5 HD3 -0.00 -0.16 0.06 -0.04 3.65 3.50 2h4bA6 THR 6 H -0.15 0.06 0.18 -0.55 8.28 7.82 2h4bA6 THR 6 HA -0.04 0.10 0.56 -0.75 4.39 4.26 2h4bA6 THR 6 HB -0.04 0.02 0.11 -0.04 4.32 4.37 2h4bA6 THR 6 HG23 -0.08 -0.01 0.03 -0.04 1.22 1.12 2h4bA6 TYR 7 H 0.08 0.31 0.20 -0.55 8.29 8.33 2h4bA6 TYR 7 HA 0.00 0.13 0.58 -0.75 4.56 4.52 2h4bA6 TYR 7 HB2 0.00 0.01 -0.06 -0.04 3.06 2.97 2h4bA6 TYR 7 HB3 0.00 -0.10 0.01 -0.04 2.98 2.85 2h4bA6 TYR 7 HD2 0.00 0.01 -0.03 -0.04 7.15 7.09 2h4bA6 TYR 7 HE2 0.00 -0.02 -0.03 -0.04 6.85 6.76 2h4bA6 PRO 8 HA 0.05 0.07 0.34 -0.51 4.44 4.39 2h4bA6 PRO 8 HB2 0.03 0.11 0.02 -0.04 2.28 2.40 2h4bA6 PRO 8 HB3 0.05 -0.01 0.10 -0.04 2.02 2.11 2h4bA6 PRO 8 HG2 0.04 0.06 0.09 -0.04 2.03 2.17 2h4bA6 PRO 8 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 2h4bA6 PRO 8 HD2 0.24 0.10 0.21 -0.04 3.68 4.19 2h4bA6 PRO 8 HD3 0.14 0.13 0.15 -0.04 3.65 4.03 2h4bA6 GLY 9 H 0.05 0.04 -0.20 -0.55 8.43 7.77 2h4bA6 GLY 9 HA2 0.00 0.04 0.12 -0.51 4.01 3.66 2h4bA6 GLY 9 HA3 0.02 0.18 0.39 -0.51 4.01 4.09