============================================================================= 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 ============================================================================= 1okwF1 ARG 502 HA 0.00 -0.10 0.20 -0.75 4.34 3.69 1okwF1 ARG 502 HB2 0.00 -0.02 0.01 -0.04 1.90 1.85 1okwF1 ARG 502 HB3 0.00 -0.03 -0.11 -0.04 1.80 1.62 1okwF1 ARG 502 HG2 0.00 0.08 -0.13 -0.04 1.67 1.57 1okwF1 ARG 502 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.59 1okwF1 ARG 502 HD2 0.00 -0.01 -0.21 -0.04 3.22 2.95 1okwF1 ARG 502 HD3 0.00 -0.00 -0.06 -0.04 3.22 3.12 1okwF1 ARG 503 H 0.00 0.09 0.06 -0.55 8.46 8.05 1okwF1 ARG 503 HA 0.00 0.14 0.86 -0.75 4.34 4.58 1okwF1 ARG 503 HB2 0.00 -0.01 0.07 -0.04 1.90 1.92 1okwF1 ARG 503 HB3 0.00 -0.05 0.08 -0.04 1.80 1.79 1okwF1 ARG 503 HG2 0.00 0.16 -0.19 -0.04 1.67 1.60 1okwF1 ARG 503 HG3 0.00 -0.02 0.00 -0.04 1.67 1.61 1okwF1 ARG 503 HD2 0.00 -0.05 -0.13 -0.04 3.22 3.00 1okwF1 ARG 503 HD3 0.00 0.01 -0.10 -0.04 3.22 3.09 1okwF1 LEU 504 H 0.00 0.13 0.11 -0.55 8.37 8.07 1okwF1 LEU 504 HA 0.00 0.10 0.56 -0.75 4.35 4.25 1okwF1 LEU 504 HB2 0.00 -0.04 0.13 -0.04 1.64 1.69 1okwF1 LEU 504 HB3 0.00 0.04 0.02 -0.04 1.64 1.66 1okwF1 LEU 504 HG 0.00 0.02 0.02 -0.04 1.64 1.64 1okwF1 LEU 504 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1okwF1 LEU 504 HD23 0.00 0.01 -0.13 -0.04 0.89 0.73 1okwF1 ASN 505 H 0.00 0.15 0.08 -0.55 8.53 8.22 1okwF1 ASN 505 HA 0.00 0.24 0.72 -0.75 4.76 4.97 1okwF1 ASN 505 HB2 0.00 0.01 0.10 -0.04 2.88 2.94 1okwF1 ASN 505 HB3 0.00 -0.00 0.07 -0.04 2.79 2.81 1okwF1 ASN 505 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 1okwF1 ASN 505 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70