============================================================================= 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 -22.090 22.404 15.429 -99.200 -91.000 HIS 5 0.900 -24.412 26.992 16.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifoP1 ALA 2 HA 0.03 -0.11 0.22 -0.75 4.34 3.72 3ifoP1 ALA 2 HB3 0.03 -0.00 -0.00 -0.04 1.41 1.39 3ifoP1 GLU 3 H 0.04 0.06 0.08 -0.55 8.60 8.23 3ifoP1 GLU 3 HA 0.10 0.11 0.63 -0.75 4.29 4.38 3ifoP1 GLU 3 HB2 0.05 -0.05 0.07 -0.04 2.09 2.13 3ifoP1 GLU 3 HB3 0.11 0.10 0.02 -0.04 1.99 2.18 3ifoP1 GLU 3 HG2 0.06 0.03 -0.02 -0.04 2.34 2.37 3ifoP1 GLU 3 HG3 0.04 -0.02 -0.01 -0.04 2.34 2.31 3ifoP1 PHE 4 H 0.26 0.10 0.15 -0.55 8.34 8.30 3ifoP1 PHE 4 HA -0.02 0.06 0.54 -0.75 4.62 4.44 3ifoP1 PHE 4 HB2 0.02 0.02 0.12 -0.04 3.15 3.27 3ifoP1 PHE 4 HB3 0.07 -0.03 0.03 -0.04 3.06 3.09 3ifoP1 PHE 4 HD2 -0.49 -0.01 -0.08 -0.04 7.28 6.66 3ifoP1 PHE 4 HE2 -0.16 -0.01 0.01 -0.04 7.38 7.18 3ifoP1 PHE 4 HZ -0.08 -0.03 0.02 -0.04 7.32 7.19 3ifoP1 ARG 5 H -0.73 0.12 0.15 -0.55 8.46 7.45 3ifoP1 ARG 5 HA -0.12 0.04 0.55 -0.75 4.34 4.05 3ifoP1 ARG 5 HB2 -0.21 0.04 0.10 -0.04 1.90 1.79 3ifoP1 ARG 5 HB3 -0.46 -0.02 0.16 -0.04 1.80 1.44 3ifoP1 ARG 5 HG2 -0.18 -0.06 -0.32 -0.04 1.67 1.06 3ifoP1 ARG 5 HG3 -0.11 0.02 0.02 -0.04 1.67 1.56 3ifoP1 ARG 5 HD2 -0.12 -0.01 0.00 -0.04 3.22 3.05 3ifoP1 ARG 5 HD3 -0.18 -0.04 -0.01 -0.04 3.22 2.95 3ifoP1 HIS 6 H 0.05 0.08 0.19 -0.55 8.41 8.18 3ifoP1 HIS 6 HA 0.01 0.22 0.89 -0.75 4.63 4.99 3ifoP1 HIS 6 HB2 0.04 0.01 0.03 -0.04 3.26 3.29 3ifoP1 HIS 6 HB3 0.04 -0.02 0.10 -0.04 3.20 3.29 3ifoP1 HIS 6 HD2 0.16 0.20 -0.17 -0.04 6.97 7.12 3ifoP1 HIS 6 HE1 0.13 -0.02 -0.03 -0.04 7.75 7.78 3ifoP1 ASP 7 H 0.01 0.09 0.02 -0.55 8.40 7.96 3ifoP1 ASP 7 HA 0.02 0.26 0.39 -0.75 4.63 4.55 3ifoP1 ASP 7 HB2 0.02 -0.03 0.04 -0.04 2.71 2.69 3ifoP1 ASP 7 HB3 0.01 0.03 0.07 -0.04 2.70 2.76