============================================================================= 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. HIS 2 0.900 4.454 34.208 -27.054 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rjfB1 ARG 17 HA -0.03 0.03 0.19 -0.75 4.34 3.78 2rjfB1 HIS 18 H 0.14 0.16 0.09 -0.55 8.41 8.26 2rjfB1 HIS 18 HA 0.00 0.17 0.69 -0.75 4.63 4.74 2rjfB1 HIS 18 HB2 0.00 -0.02 0.09 -0.04 3.26 3.30 2rjfB1 HIS 18 HB3 0.00 -0.01 0.12 -0.04 3.20 3.26 2rjfB1 HIS 18 HD2 0.00 0.00 0.04 -0.04 6.97 6.96 2rjfB1 HIS 18 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.66 2rjfB1 ARG 19 H 0.04 0.12 -0.31 -0.55 8.46 7.76 2rjfB1 ARG 19 HA 0.04 0.08 0.28 -0.75 4.34 3.98 2rjfB1 ARG 19 HB2 0.03 -0.03 0.03 -0.04 1.90 1.88 2rjfB1 ARG 19 HB3 0.01 0.05 0.00 -0.04 1.80 1.83 2rjfB1 ARG 19 HG2 0.01 0.06 0.04 -0.04 1.67 1.75 2rjfB1 ARG 19 HG3 0.02 -0.04 0.02 -0.04 1.67 1.62 2rjfB1 ARG 19 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.14 2rjfB1 ARG 19 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 2rjfB1 VAL 21 HA 0.00 -0.14 0.25 -0.75 4.13 3.49 2rjfB1 VAL 21 HB 0.00 -0.05 -0.19 -0.04 2.12 1.84 2rjfB1 VAL 21 HG13 -0.00 0.01 -0.07 -0.04 0.97 0.87 2rjfB1 VAL 21 HG23 0.00 0.04 -0.06 -0.04 0.95 0.89 2rjfB1 LEU 22 H 0.00 0.03 0.11 -0.55 8.37 7.96 2rjfB1 LEU 22 HA -0.00 0.07 0.72 -0.75 4.35 4.39 2rjfB1 LEU 22 HB2 0.00 -0.03 0.17 -0.04 1.64 1.74 2rjfB1 LEU 22 HB3 0.00 -0.03 0.10 -0.04 1.64 1.67 2rjfB1 LEU 22 HG -0.00 0.04 -0.04 -0.04 1.64 1.60 2rjfB1 LEU 22 HD13 0.00 0.00 0.06 -0.04 0.93 0.95 2rjfB1 LEU 22 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 2rjfB1 ARG 23 H -0.00 0.23 0.26 -0.55 8.46 8.39 2rjfB1 ARG 23 HA -0.00 0.12 0.81 -0.75 4.34 4.52 2rjfB1 ARG 23 HB2 -0.00 -0.00 0.02 -0.04 1.90 1.88 2rjfB1 ARG 23 HB3 -0.00 0.04 0.13 -0.04 1.80 1.92 2rjfB1 ARG 23 HG2 -0.00 0.09 -0.63 -0.04 1.67 1.09 2rjfB1 ARG 23 HG3 -0.01 0.01 -0.07 -0.04 1.67 1.56 2rjfB1 ARG 23 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 2rjfB1 ARG 23 HD3 -0.00 0.03 0.06 -0.04 3.22 3.26 2rjfB1 ASP 24 H -0.00 0.16 0.15 -0.55 8.40 8.16 2rjfB1 ASP 24 HA -0.00 0.20 0.71 -0.75 4.63 4.78 2rjfB1 ASP 24 HB2 -0.00 -0.10 0.14 -0.04 2.71 2.71 2rjfB1 ASP 24 HB3 -0.00 0.07 -0.03 -0.04 2.70 2.70 2rjfB1 ASN 25 H -0.00 0.15 0.04 -0.55 8.53 8.17 2rjfB1 ASN 25 HA -0.00 0.25 0.88 -0.75 4.76 5.13 2rjfB1 ASN 25 HB2 -0.00 0.01 -0.01 -0.04 2.88 2.83 2rjfB1 ASN 25 HB3 -0.00 -0.01 0.18 -0.04 2.79 2.92 2rjfB1 ASN 25 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 2rjfB1 ASN 25 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.71 2rjfB1 ILE 26 H -0.00 0.29 -0.35 -0.55 8.25 7.64 2rjfB1 ILE 26 HA -0.00 0.24 0.63 -0.75 4.18 4.30 2rjfB1 ILE 26 HB -0.00 -0.00 0.00 -0.04 1.89 1.85 2rjfB1 ILE 26 HG12 -0.00 0.07 -0.07 -0.04 1.49 1.45 2rjfB1 ILE 26 HG13 -0.00 -0.15 -0.36 -0.04 1.21 0.66 2rjfB1 ILE 26 HG23 -0.00 0.01 0.02 -0.04 0.93 0.93 2rjfB1 ILE 26 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80