============================================================================= 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 82.754 9.521 83.903 -99.200 -91.000 HIS 5 0.900 79.805 6.399 81.004 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifpR1 ALA 2 HA 0.02 -0.07 0.15 -0.75 4.34 3.68 3ifpR1 ALA 2 HB3 0.00 -0.03 0.05 -0.04 1.41 1.39 3ifpR1 GLU 3 H 0.03 0.03 0.07 -0.55 8.60 8.19 3ifpR1 GLU 3 HA 0.08 0.11 0.60 -0.75 4.29 4.33 3ifpR1 GLU 3 HB2 0.05 -0.05 0.06 -0.04 2.09 2.10 3ifpR1 GLU 3 HB3 0.11 0.13 0.01 -0.04 1.99 2.20 3ifpR1 GLU 3 HG2 0.08 0.01 0.04 -0.04 2.34 2.42 3ifpR1 GLU 3 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.31 3ifpR1 PHE 4 H 0.22 0.09 0.14 -0.55 8.34 8.24 3ifpR1 PHE 4 HA -0.05 0.08 0.61 -0.75 4.62 4.50 3ifpR1 PHE 4 HB2 -0.03 0.02 0.11 -0.04 3.15 3.21 3ifpR1 PHE 4 HB3 -0.05 -0.04 0.08 -0.04 3.06 3.02 3ifpR1 PHE 4 HD2 -0.53 -0.03 -0.19 -0.04 7.28 6.48 3ifpR1 PHE 4 HE2 -0.18 -0.00 0.01 -0.04 7.38 7.16 3ifpR1 PHE 4 HZ -0.08 -0.03 0.01 -0.04 7.32 7.18 3ifpR1 ARG 5 H -0.76 0.13 0.14 -0.55 8.46 7.41 3ifpR1 ARG 5 HA -0.12 0.01 0.44 -0.75 4.34 3.91 3ifpR1 ARG 5 HB2 -0.20 0.03 0.09 -0.04 1.90 1.78 3ifpR1 ARG 5 HB3 -0.42 -0.01 0.16 -0.04 1.80 1.48 3ifpR1 ARG 5 HG2 -0.15 -0.02 -0.30 -0.04 1.67 1.16 3ifpR1 ARG 5 HG3 -0.08 -0.04 -0.00 -0.04 1.67 1.50 3ifpR1 ARG 5 HD2 -0.10 -0.03 0.00 -0.04 3.22 3.06 3ifpR1 ARG 5 HD3 -0.15 -0.04 -0.01 -0.04 3.22 2.98 3ifpR1 HIS 6 H 0.07 0.04 0.21 -0.55 8.41 8.19 3ifpR1 HIS 6 HA 0.11 0.23 0.89 -0.75 4.63 5.10 3ifpR1 HIS 6 HB2 0.07 -0.01 0.05 -0.04 3.26 3.33 3ifpR1 HIS 6 HB3 0.07 -0.02 0.08 -0.04 3.20 3.28 3ifpR1 HIS 6 HD2 0.16 0.08 -0.06 -0.04 6.97 7.10 3ifpR1 HIS 6 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 3ifpR1 ASP 7 H 0.04 0.03 0.02 -0.55 8.40 7.95 3ifpR1 ASP 7 HA 0.03 0.18 0.11 -0.75 4.63 4.20 3ifpR1 ASP 7 HB2 0.03 -0.00 0.06 -0.04 2.71 2.75 3ifpR1 ASP 7 HB3 0.04 0.08 0.14 -0.04 2.70 2.93