============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r1qC1 ARG 556 HA 0.00 -0.09 0.21 -0.75 4.34 3.70 1r1qC1 ARG 556 HB2 0.00 -0.03 -0.00 -0.04 1.90 1.83 1r1qC1 ARG 556 HB3 0.00 0.09 -0.10 -0.04 1.80 1.75 1r1qC1 ARG 556 HG2 0.00 -0.02 0.04 -0.04 1.67 1.65 1r1qC1 ARG 556 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 1r1qC1 ARG 556 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.16 1r1qC1 ARG 556 HD3 0.00 0.04 -0.01 -0.04 3.22 3.21 1r1qC1 GLU 557 H 0.00 0.08 0.03 -0.55 8.60 8.15 1r1qC1 GLU 557 HA 0.00 0.19 0.35 -0.75 4.29 4.08 1r1qC1 GLU 557 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 1r1qC1 GLU 557 HB3 0.00 -0.02 0.08 -0.04 1.99 2.01 1r1qC1 GLU 557 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 1r1qC1 GLU 557 HG3 0.00 -0.03 -0.00 -0.04 2.34 2.26 1r1qC1 VAL 559 HA 0.00 -0.00 0.27 -0.75 4.13 3.64 1r1qC1 VAL 559 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 1r1qC1 VAL 559 HG13 0.00 0.00 -0.09 -0.04 0.97 0.84 1r1qC1 VAL 559 HG23 0.00 0.00 0.06 -0.04 0.95 0.98 1r1qC1 ASN 560 H 0.00 0.20 0.09 -0.55 8.53 8.27 1r1qC1 ASN 560 HA 0.00 0.21 0.67 -0.75 4.76 4.89 1r1qC1 ASN 560 HB2 0.00 -0.01 0.17 -0.04 2.88 3.00 1r1qC1 ASN 560 HB3 0.00 -0.01 0.04 -0.04 2.79 2.77 1r1qC1 ASN 560 HD21 0.00 -0.00 -0.03 -0.04 7.03 6.95 1r1qC1 ASN 560 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 1r1qC1 VAL 561 H 0.00 0.21 -0.36 -0.55 8.24 7.54 1r1qC1 VAL 561 HA 0.00 0.25 0.75 -0.75 4.13 4.37 1r1qC1 VAL 561 HB 0.00 0.01 0.04 -0.04 2.12 2.13 1r1qC1 VAL 561 HG13 0.00 0.01 0.04 -0.04 0.97 0.98 1r1qC1 VAL 561 HG23 0.00 -0.00 -0.12 -0.04 0.95 0.79