============================================================================= 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 ============================================================================= 1okwE1 ARG 502 HA 0.00 -0.10 0.21 -0.75 4.34 3.70 1okwE1 ARG 502 HB2 0.00 0.13 -0.32 -0.04 1.90 1.67 1okwE1 ARG 502 HB3 0.00 -0.03 0.01 -0.04 1.80 1.74 1okwE1 ARG 502 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.60 1okwE1 ARG 502 HG3 0.00 -0.02 0.00 -0.04 1.67 1.61 1okwE1 ARG 502 HD2 0.00 -0.03 -0.09 -0.04 3.22 3.05 1okwE1 ARG 502 HD3 0.00 0.06 -0.21 -0.04 3.22 3.03 1okwE1 ARG 503 H 0.00 0.06 0.07 -0.55 8.46 8.04 1okwE1 ARG 503 HA 0.00 0.07 0.74 -0.75 4.34 4.39 1okwE1 ARG 503 HB2 0.00 0.00 0.10 -0.04 1.90 1.97 1okwE1 ARG 503 HB3 0.00 -0.03 0.08 -0.04 1.80 1.80 1okwE1 ARG 503 HG2 0.00 -0.00 -0.41 -0.04 1.67 1.22 1okwE1 ARG 503 HG3 0.00 0.02 -0.03 -0.04 1.67 1.61 1okwE1 ARG 503 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.09 1okwE1 ARG 503 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 1okwE1 LEU 504 H 0.00 0.16 0.11 -0.55 8.37 8.09 1okwE1 LEU 504 HA 0.00 0.10 0.65 -0.75 4.35 4.35 1okwE1 LEU 504 HB2 0.00 -0.02 0.16 -0.04 1.64 1.74 1okwE1 LEU 504 HB3 0.00 0.01 -0.03 -0.04 1.64 1.57 1okwE1 LEU 504 HG 0.00 0.07 0.01 -0.04 1.64 1.67 1okwE1 LEU 504 HD13 0.00 -0.00 0.00 -0.04 0.93 0.89 1okwE1 LEU 504 HD23 0.00 0.02 -0.13 -0.04 0.89 0.73 1okwE1 ASN 505 H 0.00 0.21 0.05 -0.55 8.53 8.24 1okwE1 ASN 505 HA 0.00 0.18 0.17 -0.75 4.76 4.35 1okwE1 ASN 505 HB2 0.00 0.06 -0.02 -0.04 2.88 2.88 1okwE1 ASN 505 HB3 0.00 0.01 0.08 -0.04 2.79 2.84 1okwE1 ASN 505 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 1okwE1 ASN 505 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68