============================================================================= 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 8 1.000 24.911 9.162 15.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mvhB1 GLY 1 HA2 0.00 -0.12 0.21 -0.51 4.01 3.60 3mvhB1 GLY 1 HA3 0.00 -0.03 0.11 -0.51 4.01 3.58 3mvhB1 ARG 2 H 0.00 0.03 0.07 -0.55 8.46 8.01 3mvhB1 ARG 2 HA 0.00 0.13 0.49 -0.75 4.34 4.20 3mvhB1 ARG 2 HB2 0.00 0.06 0.08 -0.04 1.90 2.01 3mvhB1 ARG 2 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 3mvhB1 ARG 2 HG2 0.00 -0.07 0.05 -0.04 1.67 1.62 3mvhB1 ARG 2 HG3 0.01 0.02 -0.13 -0.04 1.67 1.53 3mvhB1 ARG 2 HD2 0.01 0.14 -0.04 -0.04 3.22 3.28 3mvhB1 ARG 2 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.14 3mvhB1 PRO 3 HA 0.00 0.05 0.54 -0.51 4.44 4.53 3mvhB1 PRO 3 HB2 0.00 0.09 -0.03 -0.04 2.28 2.30 3mvhB1 PRO 3 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 3mvhB1 PRO 3 HG2 0.00 0.01 0.07 -0.04 2.03 2.07 3mvhB1 PRO 3 HG3 0.00 0.05 0.09 -0.04 2.03 2.12 3mvhB1 PRO 3 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 3mvhB1 PRO 3 HD3 0.00 0.14 0.21 -0.04 3.65 3.97 3mvhB1 ARG 4 H 0.01 0.07 0.16 -0.55 8.46 8.14 3mvhB1 ARG 4 HA 0.01 0.02 0.56 -0.75 4.34 4.17 3mvhB1 ARG 4 HB2 0.01 -0.01 0.15 -0.04 1.90 2.00 3mvhB1 ARG 4 HB3 0.01 -0.03 0.11 -0.04 1.80 1.84 3mvhB1 ARG 4 HG2 0.01 0.29 -0.06 -0.04 1.67 1.87 3mvhB1 ARG 4 HG3 0.01 -0.06 0.08 -0.04 1.67 1.66 3mvhB1 ARG 4 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 3mvhB1 ARG 4 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 3mvhB1 THR 5 H 0.01 0.06 0.15 -0.55 8.28 7.95 3mvhB1 THR 5 HA 0.02 0.21 0.71 -0.75 4.39 4.57 3mvhB1 THR 5 HB 0.04 -0.04 0.07 -0.04 4.32 4.35 3mvhB1 THR 5 HG23 0.02 0.02 -0.01 -0.04 1.22 1.21 3mvhB1 THR 6 H 0.04 0.23 0.13 -0.55 8.28 8.14 3mvhB1 THR 6 HA 0.04 0.14 0.94 -0.75 4.39 4.75 3mvhB1 THR 6 HB 0.04 -0.03 0.06 -0.04 4.32 4.34 3mvhB1 THR 6 HG23 0.05 0.08 -0.04 -0.04 1.22 1.26 3mvhB1 SER 7 H 0.05 0.10 0.14 -0.55 8.46 8.20 3mvhB1 SER 7 HA 0.10 0.08 0.47 -0.75 4.49 4.39 3mvhB1 SER 7 HB2 0.01 -0.00 0.03 -0.04 3.95 3.95 3mvhB1 SER 7 HB3 -0.03 0.03 0.10 -0.04 3.93 4.00 3mvhB1 PHE 8 H -0.19 0.30 0.25 -0.55 8.34 8.15 3mvhB1 PHE 8 HA 0.00 0.12 0.58 -0.75 4.62 4.56 3mvhB1 PHE 8 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 3mvhB1 PHE 8 HB3 0.00 0.12 -0.28 -0.04 3.06 2.86 3mvhB1 PHE 8 HD2 0.00 0.03 -0.21 -0.04 7.28 7.05 3mvhB1 PHE 8 HE2 0.00 -0.02 -0.07 -0.04 7.38 7.26 3mvhB1 PHE 8 HZ 0.00 -0.00 -0.04 -0.04 7.32 7.23 3mvhB1 ALA 9 H 0.11 0.35 0.16 -0.55 8.40 8.47 3mvhB1 ALA 9 HA -0.33 0.09 0.45 -0.75 4.34 3.80 3mvhB1 ALA 9 HB3 -0.08 0.04 0.06 -0.04 1.41 1.38 3mvhB1 GLU 10 H 0.07 0.20 0.01 -0.55 8.60 8.33 3mvhB1 GLU 10 HA 0.10 0.26 0.75 -0.75 4.29 4.65 3mvhB1 GLU 10 HB2 0.11 0.01 0.09 -0.04 2.09 2.25 3mvhB1 GLU 10 HB3 0.08 0.04 0.08 -0.04 1.99 2.14 3mvhB1 GLU 10 HG2 0.26 0.02 -0.16 -0.04 2.34 2.43 3mvhB1 GLU 10 HG3 0.33 0.00 -0.04 -0.04 2.34 2.59