============================================================================= 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 22.658 35.136 16.881 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dazB1 ARG 601 HA 0.01 -0.09 0.22 -0.75 4.34 3.73 1dazB1 ARG 601 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 1dazB1 ARG 601 HB3 0.01 0.02 -0.03 -0.04 1.80 1.75 1dazB1 ARG 601 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 1dazB1 ARG 601 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 1dazB1 ARG 601 HD2 0.01 0.01 0.05 -0.04 3.22 3.24 1dazB1 ARG 601 HD3 0.01 -0.01 0.03 -0.04 3.22 3.20 1dazB1 VAL 602 H 0.02 0.16 0.05 -0.55 8.24 7.92 1dazB1 VAL 602 HA 0.03 0.22 0.72 -0.75 4.13 4.35 1dazB1 VAL 602 HB 0.04 -0.02 0.08 -0.04 2.12 2.17 1dazB1 VAL 602 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 1dazB1 VAL 602 HG23 0.02 -0.00 -0.11 -0.04 0.95 0.82 1dazB1 PHE 604 HA 0.00 -0.08 0.28 -0.75 4.62 4.07 1dazB1 PHE 604 HB2 0.00 -0.03 0.02 -0.04 3.15 3.10 1dazB1 PHE 604 HB3 0.00 0.01 -0.03 -0.04 3.06 3.00 1dazB1 PHE 604 HD2 0.00 0.00 -0.06 -0.04 7.28 7.18 1dazB1 PHE 604 HE2 0.00 0.00 -0.09 -0.04 7.38 7.25 1dazB1 PHE 604 HZ 0.00 -0.02 -0.12 -0.04 7.32 7.13 1dazB1 GLU 605 H -0.57 0.16 0.13 -0.55 8.60 7.78 1dazB1 GLU 605 HA -0.56 0.17 0.80 -0.75 4.29 3.93 1dazB1 GLU 605 HB2 -0.17 0.11 -0.21 -0.04 2.09 1.78 1dazB1 GLU 605 HB3 -0.19 -0.05 0.01 -0.04 1.99 1.71 1dazB1 GLU 605 HG2 -0.16 0.02 0.06 -0.04 2.34 2.22 1dazB1 GLU 605 HG3 -0.11 -0.01 -0.03 -0.04 2.34 2.14 1dazB1 ALA 606 H -0.34 0.39 0.04 -0.55 8.40 7.94 1dazB1 ALA 606 HA -0.15 0.14 0.37 -0.75 4.34 3.95 1dazB1 ALA 606 HB3 -0.07 0.04 -0.06 -0.04 1.41 1.28