============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 3 1.000 12.877 64.084 26.974 -99.200 -91.000 HIS 5 0.900 13.364 66.381 21.719 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifnP1 ALA 2 HA 0.03 -0.10 0.22 -0.75 4.34 3.74 3ifnP1 ALA 2 HB3 0.04 -0.01 0.00 -0.04 1.41 1.40 3ifnP1 GLU 3 H 0.05 0.07 0.09 -0.55 8.60 8.26 3ifnP1 GLU 3 HA 0.10 0.12 0.74 -0.75 4.29 4.49 3ifnP1 GLU 3 HB2 0.05 -0.06 0.11 -0.04 2.09 2.15 3ifnP1 GLU 3 HB3 0.08 0.14 -0.02 -0.04 1.99 2.16 3ifnP1 GLU 3 HG2 0.07 0.02 0.02 -0.04 2.34 2.41 3ifnP1 GLU 3 HG3 0.04 -0.01 -0.03 -0.04 2.34 2.30 3ifnP1 PHE 4 H 0.26 0.11 0.15 -0.55 8.34 8.30 3ifnP1 PHE 4 HA -0.02 0.11 0.64 -0.75 4.62 4.60 3ifnP1 PHE 4 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 3ifnP1 PHE 4 HB3 0.07 0.01 0.01 -0.04 3.06 3.11 3ifnP1 PHE 4 HD2 -0.14 0.03 0.01 -0.04 7.28 7.13 3ifnP1 PHE 4 HE2 -0.09 -0.00 0.03 -0.04 7.38 7.28 3ifnP1 PHE 4 HZ -0.06 -0.01 0.03 -0.04 7.32 7.24 3ifnP1 ARG 5 H -1.38 0.10 0.13 -0.55 8.46 6.76 3ifnP1 ARG 5 HA -0.25 0.08 0.44 -0.75 4.34 3.85 3ifnP1 ARG 5 HB2 -0.42 0.03 0.11 -0.04 1.90 1.58 3ifnP1 ARG 5 HB3 -0.76 -0.00 0.15 -0.04 1.80 1.14 3ifnP1 ARG 5 HG2 -0.24 -0.11 -0.19 -0.04 1.67 1.10 3ifnP1 ARG 5 HG3 -0.18 0.03 -0.01 -0.04 1.67 1.47 3ifnP1 ARG 5 HD2 -0.20 0.03 0.01 -0.04 3.22 3.01 3ifnP1 ARG 5 HD3 -0.21 -0.01 -0.02 -0.04 3.22 2.94 3ifnP1 HIS 6 H -0.06 0.20 0.03 -0.55 8.41 8.03 3ifnP1 HIS 6 HA -0.07 0.10 0.62 -0.75 4.63 4.52 3ifnP1 HIS 6 HB2 -0.01 0.02 0.13 -0.04 3.26 3.36 3ifnP1 HIS 6 HB3 -0.00 0.02 0.11 -0.04 3.20 3.28 3ifnP1 HIS 6 HD2 0.07 0.12 -0.26 -0.04 6.97 6.85 3ifnP1 HIS 6 HE1 0.16 -0.03 -0.02 -0.04 7.75 7.81 3ifnP1 ASP 7 H -0.05 0.11 -0.09 -0.55 8.40 7.82 3ifnP1 ASP 7 HA 0.00 0.18 0.40 -0.75 4.63 4.46 3ifnP1 ASP 7 HB2 -0.03 0.02 0.06 -0.04 2.71 2.72 3ifnP1 ASP 7 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74