============================================================================= 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 6 1.000 14.003 34.660 30.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dziD1 GLY 1 HA2 0.00 -0.07 0.20 -0.51 4.01 3.62 1dziD1 GLY 1 HA3 0.00 -0.05 0.16 -0.51 4.01 3.61 1dziD1 PRO 2 HA -0.00 0.17 0.60 -0.51 4.44 4.70 1dziD1 PRO 2 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 1dziD1 PRO 2 HB3 -0.00 -0.02 -0.00 -0.04 2.02 1.95 1dziD1 PRO 2 HG2 0.00 0.06 0.12 -0.04 2.03 2.17 1dziD1 PRO 2 HG3 0.00 -0.03 0.06 -0.04 2.03 2.02 1dziD1 PRO 2 HD2 0.00 0.16 0.15 -0.04 3.68 3.95 1dziD1 PRO 2 HD3 0.00 0.03 0.07 -0.04 3.65 3.71 1dziD1 GLY 4 HA2 0.00 -0.06 0.18 -0.51 4.01 3.62 1dziD1 GLY 4 HA3 0.01 -0.04 0.28 -0.51 4.01 3.75 1dziD1 PRO 5 HA -0.01 0.11 0.33 -0.51 4.44 4.36 1dziD1 PRO 5 HB2 -0.01 0.04 0.06 -0.04 2.28 2.33 1dziD1 PRO 5 HB3 -0.00 -0.02 0.05 -0.04 2.02 2.01 1dziD1 PRO 5 HG2 0.02 0.05 0.03 -0.04 2.03 2.10 1dziD1 PRO 5 HG3 0.02 -0.02 0.04 -0.04 2.03 2.03 1dziD1 PRO 5 HD2 0.01 0.09 0.16 -0.04 3.68 3.91 1dziD1 PRO 5 HD3 0.01 0.08 0.10 -0.04 3.65 3.80 1dziD1 GLY 7 HA2 0.09 -0.08 0.06 -0.51 4.01 3.57 1dziD1 GLY 7 HA3 0.06 -0.03 0.25 -0.51 4.01 3.79 1dziD1 PHE 8 H 0.29 0.02 0.03 -0.55 8.34 8.12 1dziD1 PHE 8 HA 0.00 0.13 0.38 -0.75 4.62 4.38 1dziD1 PHE 8 HB2 0.00 -0.04 0.11 -0.04 3.15 3.17 1dziD1 PHE 8 HB3 0.00 0.04 0.07 -0.04 3.06 3.13 1dziD1 PHE 8 HD2 0.00 0.01 -0.01 -0.04 7.28 7.23 1dziD1 PHE 8 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.31 1dziD1 PHE 8 HZ 0.00 -0.03 -0.01 -0.04 7.32 7.24 1dziD1 GLY 10 HA2 0.04 -0.08 0.04 -0.51 4.01 3.50 1dziD1 GLY 10 HA3 0.03 -0.02 0.28 -0.51 4.01 3.79 1dziD1 GLU 11 H 0.02 0.04 0.06 -0.55 8.60 8.18 1dziD1 GLU 11 HA 0.02 0.13 0.66 -0.75 4.29 4.35 1dziD1 GLU 11 HB2 0.01 0.06 0.04 -0.04 2.09 2.16 1dziD1 GLU 11 HB3 0.01 -0.10 0.16 -0.04 1.99 2.03 1dziD1 GLU 11 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.28 1dziD1 GLU 11 HG3 0.01 -0.01 0.01 -0.04 2.34 2.30 1dziD1 ARG 12 H 0.01 0.03 0.14 -0.55 8.46 8.09 1dziD1 ARG 12 HA 0.01 0.02 0.41 -0.75 4.34 4.03 1dziD1 ARG 12 HB2 0.01 -0.05 0.15 -0.04 1.90 1.97 1dziD1 ARG 12 HB3 0.01 -0.03 0.10 -0.04 1.80 1.83 1dziD1 ARG 12 HG2 0.01 0.26 -0.01 -0.04 1.67 1.88 1dziD1 ARG 12 HG3 0.01 -0.06 0.08 -0.04 1.67 1.65 1dziD1 ARG 12 HD2 0.00 0.03 -0.02 -0.04 3.22 3.19 1dziD1 ARG 12 HD3 0.00 0.00 0.00 -0.04 3.22 3.19 1dziD1 GLY 13 H 0.01 0.03 0.17 -0.55 8.43 8.09 1dziD1 GLY 13 HA2 0.01 0.09 0.45 -0.51 4.01 4.05 1dziD1 GLY 13 HA3 0.00 0.01 0.36 -0.51 4.01 3.88 1dziD1 PRO 14 HA 0.00 0.12 0.33 -0.51 4.44 4.38 1dziD1 PRO 14 HB2 0.00 0.03 0.07 -0.04 2.28 2.34 1dziD1 PRO 14 HB3 0.00 0.02 0.08 -0.04 2.02 2.07 1dziD1 PRO 14 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 1dziD1 PRO 14 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 1dziD1 PRO 14 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 1dziD1 PRO 14 HD3 0.00 0.12 0.20 -0.04 3.65 3.93 1dziD1 GLY 16 HA2 0.00 -0.07 0.06 -0.51 4.01 3.50 1dziD1 GLY 16 HA3 0.00 -0.03 0.25 -0.51 4.01 3.72 1dziD1 PRO 17 HA 0.00 0.10 0.32 -0.51 4.44 4.35 1dziD1 PRO 17 HB2 0.00 0.03 0.06 -0.04 2.28 2.33 1dziD1 PRO 17 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1dziD1 PRO 17 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 1dziD1 PRO 17 HG3 0.00 -0.01 0.04 -0.04 2.03 2.02 1dziD1 PRO 17 HD2 0.00 0.09 0.14 -0.04 3.68 3.88 1dziD1 PRO 17 HD3 0.00 0.08 0.08 -0.04 3.65 3.77 1dziD1 GLY 19 HA2 0.00 -0.05 0.01 -0.51 4.01 3.46 1dziD1 GLY 19 HA3 0.00 -0.04 0.25 -0.51 4.01 3.71 1dziD1 PRO 20 HA 0.00 0.09 0.23 -0.51 4.44 4.25 1dziD1 PRO 20 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 1dziD1 PRO 20 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 1dziD1 PRO 20 HG2 0.00 0.03 0.02 -0.04 2.03 2.04 1dziD1 PRO 20 HG3 0.00 0.01 0.04 -0.04 2.03 2.04 1dziD1 PRO 20 HD2 0.00 0.10 0.12 -0.04 3.68 3.86 1dziD1 PRO 20 HD3 0.00 0.09 0.08 -0.04 3.65 3.78