============================================================================= 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 3 1.000 20.127 -7.761 31.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bvrI1 GLY 9 HA2 0.06 0.01 0.14 -0.51 4.01 3.71 2bvrI1 GLY 9 HA3 0.04 -0.02 0.19 -0.51 4.01 3.70 2bvrI1 ASP 10 H 0.13 0.12 0.11 -0.55 8.40 8.21 2bvrI1 ASP 10 HA -0.01 0.10 0.55 -0.75 4.63 4.53 2bvrI1 ASP 10 HB2 0.07 0.01 0.09 -0.04 2.71 2.84 2bvrI1 ASP 10 HB3 0.24 -0.03 0.07 -0.04 2.70 2.94 2bvrI1 PHE 11 H 0.34 0.04 -0.04 -0.55 8.34 8.12 2bvrI1 PHE 11 HA 0.00 0.14 0.80 -0.75 4.62 4.81 2bvrI1 PHE 11 HB2 0.00 -0.03 0.01 -0.04 3.15 3.09 2bvrI1 PHE 11 HB3 0.00 0.13 -0.03 -0.04 3.06 3.11 2bvrI1 PHE 11 HD2 0.00 -0.04 -0.02 -0.04 7.28 7.18 2bvrI1 PHE 11 HE2 0.00 -0.01 -0.02 -0.04 7.38 7.31 2bvrI1 PHE 11 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 2bvrI1 GLU 12 H 0.08 0.08 0.11 -0.55 8.60 8.32 2bvrI1 GLU 12 HA 0.04 0.05 0.45 -0.75 4.29 4.08 2bvrI1 GLU 12 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 2bvrI1 GLU 12 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 2bvrI1 GLU 12 HG2 0.03 0.29 -0.20 -0.04 2.34 2.42 2bvrI1 GLU 12 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30 2bvrI1 GLU 13 H 0.04 0.05 0.14 -0.55 8.60 8.29 2bvrI1 GLU 13 HA 0.04 0.05 0.38 -0.75 4.29 4.00 2bvrI1 GLU 13 HB2 0.02 0.08 0.04 -0.04 2.09 2.18 2bvrI1 GLU 13 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 2bvrI1 GLU 13 HG2 0.02 -0.06 0.09 -0.04 2.34 2.35 2bvrI1 GLU 13 HG3 0.02 0.00 -0.14 -0.04 2.34 2.18 2bvrI1 ILE 14 H 0.02 0.13 0.16 -0.55 8.25 8.00 2bvrI1 ILE 14 HA 0.02 0.17 0.84 -0.75 4.18 4.46 2bvrI1 ILE 14 HB 0.01 0.02 0.07 -0.04 1.89 1.95 2bvrI1 ILE 14 HG12 0.00 -0.11 0.08 -0.04 1.49 1.42 2bvrI1 ILE 14 HG13 0.00 0.21 -0.19 -0.04 1.21 1.19 2bvrI1 ILE 14 HG23 0.03 0.00 -0.06 -0.04 0.93 0.85 2bvrI1 ILE 14 HD13 -0.01 -0.01 -0.03 -0.04 0.88 0.78 2bvrI1 PRO 15 HA 0.01 -0.03 0.40 -0.51 4.44 4.31 2bvrI1 PRO 15 HB2 0.00 0.04 0.03 -0.04 2.28 2.31 2bvrI1 PRO 15 HB3 0.00 -0.03 0.10 -0.04 2.02 2.05 2bvrI1 PRO 15 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 2bvrI1 PRO 15 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 2bvrI1 PRO 15 HD2 0.01 0.11 0.16 -0.04 3.68 3.92 2bvrI1 PRO 15 HD3 0.01 0.16 0.21 -0.04 3.65 4.00 2bvrI1 GLU 16 H 0.00 0.04 0.19 -0.55 8.60 8.29 2bvrI1 GLU 16 HA 0.00 0.23 0.51 -0.75 4.29 4.28 2bvrI1 GLU 16 HB2 0.00 -0.07 0.08 -0.04 2.09 2.06 2bvrI1 GLU 16 HB3 0.00 0.04 0.06 -0.04 1.99 2.04 2bvrI1 GLU 16 HG2 0.00 0.07 0.06 -0.04 2.34 2.43 2bvrI1 GLU 16 HG3 0.00 -0.06 0.11 -0.04 2.34 2.35 2bvrI1 GLU 17 H 0.00 -0.06 -0.19 -0.55 8.60 7.81 2bvrI1 GLU 17 HA -0.00 0.04 0.14 -0.75 4.29 3.71 2bvrI1 GLU 17 HB2 0.00 0.01 -0.00 -0.04 2.09 2.05 2bvrI1 GLU 17 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2bvrI1 GLU 17 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 2bvrI1 GLU 17 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2bvrI1 ALA 19 HA -0.01 -0.05 0.08 -0.75 4.34 3.61 2bvrI1 ALA 19 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.40