============================================================================= 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 1.000 121.931 52.951 31.433 -99.200 -91.000 HIS 5 0.900 118.950 56.088 34.332 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifpS1 ALA 2 HA 0.02 -0.07 0.15 -0.75 4.34 3.68 3ifpS1 ALA 2 HB3 0.00 -0.03 0.04 -0.04 1.41 1.38 3ifpS1 GLU 3 H 0.03 0.03 0.07 -0.55 8.60 8.19 3ifpS1 GLU 3 HA 0.08 0.10 0.57 -0.75 4.29 4.29 3ifpS1 GLU 3 HB2 0.05 -0.05 0.04 -0.04 2.09 2.09 3ifpS1 GLU 3 HB3 0.12 0.13 -0.00 -0.04 1.99 2.19 3ifpS1 GLU 3 HG2 0.08 0.01 0.03 -0.04 2.34 2.42 3ifpS1 GLU 3 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 3ifpS1 PHE 4 H 0.22 0.09 0.14 -0.55 8.34 8.24 3ifpS1 PHE 4 HA -0.05 0.08 0.56 -0.75 4.62 4.45 3ifpS1 PHE 4 HB2 -0.03 0.02 0.11 -0.04 3.15 3.21 3ifpS1 PHE 4 HB3 -0.05 -0.03 0.08 -0.04 3.06 3.01 3ifpS1 PHE 4 HD2 -0.52 -0.03 -0.19 -0.04 7.28 6.50 3ifpS1 PHE 4 HE2 -0.18 -0.00 0.00 -0.04 7.38 7.16 3ifpS1 PHE 4 HZ -0.08 -0.03 0.01 -0.04 7.32 7.18 3ifpS1 ARG 5 H -0.72 0.12 0.13 -0.55 8.46 7.44 3ifpS1 ARG 5 HA -0.11 0.04 0.46 -0.75 4.34 3.97 3ifpS1 ARG 5 HB2 -0.20 0.05 0.09 -0.04 1.90 1.80 3ifpS1 ARG 5 HB3 -0.41 -0.00 0.16 -0.04 1.80 1.50 3ifpS1 ARG 5 HG2 -0.14 -0.00 -0.29 -0.04 1.67 1.20 3ifpS1 ARG 5 HG3 -0.08 -0.05 -0.03 -0.04 1.67 1.47 3ifpS1 ARG 5 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.10 3ifpS1 ARG 5 HD3 -0.15 0.01 -0.00 -0.04 3.22 3.04 3ifpS1 HIS 6 H 0.08 0.12 0.09 -0.55 8.41 8.15 3ifpS1 HIS 6 HA 0.11 0.25 0.72 -0.75 4.63 4.95 3ifpS1 HIS 6 HB2 0.07 0.01 0.05 -0.04 3.26 3.36 3ifpS1 HIS 6 HB3 0.07 -0.01 0.05 -0.04 3.20 3.27 3ifpS1 HIS 6 HD2 0.15 0.08 -0.08 -0.04 6.97 7.08 3ifpS1 HIS 6 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64