============================================================================= 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. PHE 19 1.000 11.830 32.497 55.277 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2v53D1 GLY 1 HA2 0.00 -0.10 0.14 -0.51 4.01 3.54 2v53D1 GLY 1 HA3 0.00 -0.02 0.18 -0.51 4.01 3.67 2v53D1 PRO 2 HA 0.00 0.08 0.35 -0.51 4.44 4.37 2v53D1 PRO 2 HB2 0.00 0.06 0.01 -0.04 2.28 2.31 2v53D1 PRO 2 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 2v53D1 PRO 2 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 2v53D1 PRO 2 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 2v53D1 PRO 2 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 2v53D1 PRO 2 HD3 0.00 0.06 0.13 -0.04 3.65 3.79 2v53D1 GLY 4 HA2 0.00 -0.09 -0.01 -0.51 4.01 3.40 2v53D1 GLY 4 HA3 0.00 -0.03 0.25 -0.51 4.01 3.72 2v53D1 PRO 5 HA 0.00 0.06 0.23 -0.51 4.44 4.22 2v53D1 PRO 5 HB2 0.00 0.06 0.05 -0.04 2.28 2.34 2v53D1 PRO 5 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 2v53D1 PRO 5 HG2 0.00 0.00 0.04 -0.04 2.03 2.03 2v53D1 PRO 5 HG3 0.00 -0.00 0.04 -0.04 2.03 2.03 2v53D1 PRO 5 HD2 0.00 0.11 0.11 -0.04 3.68 3.85 2v53D1 PRO 5 HD3 0.00 0.10 0.11 -0.04 3.65 3.82 2v53D1 GLY 7 HA2 0.00 -0.04 0.25 -0.51 4.01 3.70 2v53D1 GLY 7 HA3 0.00 -0.02 0.29 -0.51 4.01 3.76 2v53D1 PRO 8 HA 0.00 0.16 0.60 -0.51 4.44 4.69 2v53D1 PRO 8 HB2 0.00 0.05 0.06 -0.04 2.28 2.35 2v53D1 PRO 8 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 2v53D1 PRO 8 HG2 0.00 -0.00 0.02 -0.04 2.03 2.01 2v53D1 PRO 8 HG3 0.00 0.02 -0.04 -0.04 2.03 1.97 2v53D1 PRO 8 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 2v53D1 PRO 8 HD3 0.00 0.11 0.12 -0.04 3.65 3.84 2v53D1 GLY 10 HA2 0.00 -0.04 -0.09 -0.51 4.01 3.37 2v53D1 GLY 10 HA3 0.00 -0.02 0.33 -0.51 4.01 3.81 2v53D1 PRO 11 HA 0.00 -0.02 0.60 -0.51 4.44 4.51 2v53D1 PRO 11 HB2 0.00 0.10 0.01 -0.04 2.28 2.35 2v53D1 PRO 11 HB3 0.00 -0.03 0.08 -0.04 2.02 2.03 2v53D1 PRO 11 HG2 0.00 0.00 0.06 -0.04 2.03 2.05 2v53D1 PRO 11 HG3 0.00 0.00 0.03 -0.04 2.03 2.02 2v53D1 PRO 11 HD2 0.00 0.10 0.18 -0.04 3.68 3.92 2v53D1 PRO 11 HD3 0.00 0.11 0.16 -0.04 3.65 3.89 2v53D1 SER 12 H 0.00 0.02 0.15 -0.55 8.46 8.09 2v53D1 SER 12 HA 0.00 0.01 0.42 -0.75 4.49 4.16 2v53D1 SER 12 HB2 0.00 -0.05 0.16 -0.04 3.95 4.02 2v53D1 SER 12 HB3 0.00 0.08 0.02 -0.04 3.93 3.98 2v53D1 GLY 13 H 0.00 -0.00 0.14 -0.55 8.43 8.02 2v53D1 GLY 13 HA2 0.00 0.09 0.48 -0.51 4.01 4.07 2v53D1 GLY 13 HA3 0.00 -0.02 0.36 -0.51 4.01 3.84 2v53D1 PRO 14 HA 0.00 0.06 0.54 -0.51 4.44 4.53 2v53D1 PRO 14 HB2 0.00 0.19 0.01 -0.04 2.28 2.44 2v53D1 PRO 14 HB3 0.00 -0.04 0.15 -0.04 2.02 2.09 2v53D1 PRO 14 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 2v53D1 PRO 14 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 2v53D1 PRO 14 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 2v53D1 PRO 14 HD3 0.00 0.14 0.19 -0.04 3.65 3.95 2v53D1 ARG 15 H 0.00 0.03 0.14 -0.55 8.46 8.08 2v53D1 ARG 15 HA 0.00 0.06 0.53 -0.75 4.34 4.17 2v53D1 ARG 15 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 2v53D1 ARG 15 HB3 0.00 0.05 0.04 -0.04 1.80 1.85 2v53D1 ARG 15 HG2 0.00 0.06 0.08 -0.04 1.67 1.76 2v53D1 ARG 15 HG3 0.00 -0.02 0.10 -0.04 1.67 1.71 2v53D1 ARG 15 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2v53D1 ARG 15 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2v53D1 GLY 16 H 0.00 0.04 0.12 -0.55 8.43 8.05 2v53D1 GLY 16 HA2 0.00 0.10 0.39 -0.51 4.01 3.99 2v53D1 GLY 16 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 2v53D1 GLN 17 H 0.00 0.07 0.07 -0.55 8.47 8.07 2v53D1 GLN 17 HA 0.00 0.18 0.57 -0.75 4.36 4.37 2v53D1 GLN 17 HB2 0.00 -0.02 0.09 -0.04 2.15 2.18 2v53D1 GLN 17 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 2v53D1 GLN 17 HG2 0.00 -0.02 -0.01 -0.04 2.40 2.33 2v53D1 GLN 17 HG3 0.00 -0.01 0.02 -0.04 2.39 2.36 2v53D1 GLN 17 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 2v53D1 GLN 17 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63 2v53D1 GLY 19 HA2 0.01 -0.05 0.04 -0.51 4.01 3.50 2v53D1 GLY 19 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 2v53D1 VAL 20 H 0.02 0.07 0.08 -0.55 8.24 7.86 2v53D1 VAL 20 HA 0.02 0.14 0.84 -0.75 4.13 4.37 2v53D1 VAL 20 HB 0.03 -0.04 0.07 -0.04 2.12 2.14 2v53D1 VAL 20 HG13 0.04 0.06 -0.07 -0.04 0.97 0.96 2v53D1 VAL 20 HG23 0.02 -0.01 -0.05 -0.04 0.95 0.86 2v53D1 MET 21 H 0.02 0.08 0.16 -0.55 8.47 8.18 2v53D1 MET 21 HA 0.03 -0.00 0.43 -0.75 4.52 4.22 2v53D1 MET 21 HB2 0.02 -0.02 0.14 -0.04 2.15 2.25 2v53D1 MET 21 HB3 0.02 -0.05 0.17 -0.04 2.03 2.13 2v53D1 MET 21 HG2 0.04 0.30 -0.30 -0.04 2.63 2.63 2v53D1 MET 21 HG3 0.03 -0.07 0.02 -0.04 2.56 2.50 2v53D1 MET 21 HE3 0.01 -0.02 0.03 -0.04 2.10 2.09 2v53D1 GLY 22 H 0.04 0.02 0.17 -0.55 8.43 8.12 2v53D1 GLY 22 HA2 0.11 0.03 0.21 -0.51 4.01 3.84 2v53D1 GLY 22 HA3 0.07 -0.00 0.37 -0.51 4.01 3.94 2v53D1 PHE 23 H 0.29 0.02 0.08 -0.55 8.34 8.17 2v53D1 PHE 23 HA 0.00 0.12 0.34 -0.75 4.62 4.33 2v53D1 PHE 23 HB2 0.00 -0.04 0.09 -0.04 3.15 3.16 2v53D1 PHE 23 HB3 0.00 0.08 0.05 -0.04 3.06 3.15 2v53D1 PHE 23 HD2 0.00 -0.01 -0.03 -0.04 7.28 7.21 2v53D1 PHE 23 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 2v53D1 PHE 23 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 2v53D1 GLY 25 HA2 0.05 -0.08 0.08 -0.51 4.01 3.54 2v53D1 GLY 25 HA3 0.03 -0.05 0.23 -0.51 4.01 3.71 2v53D1 PRO 26 HA 0.04 -0.02 0.30 -0.51 4.44 4.24 2v53D1 PRO 26 HB2 0.02 0.15 0.04 -0.04 2.28 2.44 2v53D1 PRO 26 HB3 0.02 -0.07 0.15 -0.04 2.02 2.08 2v53D1 PRO 26 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2v53D1 PRO 26 HG3 0.04 -0.00 0.07 -0.04 2.03 2.09 2v53D1 PRO 26 HD2 0.02 0.12 0.09 -0.04 3.68 3.87 2v53D1 PRO 26 HD3 0.04 0.10 0.13 -0.04 3.65 3.88 2v53D1 LYS 27 H 0.02 -0.01 0.13 -0.55 8.42 8.01 2v53D1 LYS 27 HA 0.01 0.14 0.59 -0.75 4.32 4.31 2v53D1 GLY 28 H 0.00 0.09 0.16 -0.55 8.43 8.15 2v53D1 GLY 28 HA2 0.01 0.19 0.77 -0.51 4.01 4.46 2v53D1 GLY 28 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 2v53D1 PRO 29 HA 0.00 0.09 0.25 -0.51 4.44 4.27 2v53D1 PRO 29 HB2 0.00 0.02 0.04 -0.04 2.28 2.30 2v53D1 PRO 29 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 2v53D1 PRO 29 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2v53D1 PRO 29 HG3 0.00 0.04 0.04 -0.04 2.03 2.08 2v53D1 PRO 29 HD2 0.00 0.08 0.15 -0.04 3.68 3.87 2v53D1 PRO 29 HD3 0.01 0.19 0.22 -0.04 3.65 4.03 2v53D1 GLY 31 HA2 0.00 -0.08 0.05 -0.51 4.01 3.48 2v53D1 GLY 31 HA3 0.00 -0.03 0.25 -0.51 4.01 3.72 2v53D1 ALA 32 H 0.00 0.04 -0.02 -0.55 8.40 7.87 2v53D1 ALA 32 HA 0.00 0.10 0.23 -0.75 4.34 3.91 2v53D1 ALA 32 HB3 0.00 0.00 0.06 -0.04 1.41 1.44