============================================================================= 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 29.568 33.576 -1.934 -99.200 -91.000 HIS 5 0.900 29.986 28.070 -3.622 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ipuP1 ALA 2 HA 0.03 -0.06 0.10 -0.75 4.34 3.65 2ipuP1 ALA 2 HB3 0.02 -0.03 0.09 -0.04 1.41 1.45 2ipuP1 GLU 3 H 0.04 0.02 0.07 -0.55 8.60 8.19 2ipuP1 GLU 3 HA 0.10 0.04 0.68 -0.75 4.29 4.36 2ipuP1 GLU 3 HB2 0.05 -0.05 0.09 -0.04 2.09 2.14 2ipuP1 GLU 3 HB3 0.12 0.15 0.05 -0.04 1.99 2.26 2ipuP1 GLU 3 HG2 0.07 0.01 0.06 -0.04 2.34 2.44 2ipuP1 GLU 3 HG3 0.05 -0.05 0.05 -0.04 2.34 2.34 2ipuP1 PHE 4 H 0.27 0.06 0.13 -0.55 8.34 8.24 2ipuP1 PHE 4 HA -0.03 0.10 0.59 -0.75 4.62 4.52 2ipuP1 PHE 4 HB2 0.03 0.02 0.11 -0.04 3.15 3.27 2ipuP1 PHE 4 HB3 0.06 -0.00 -0.02 -0.04 3.06 3.05 2ipuP1 PHE 4 HD2 -0.19 0.05 -0.01 -0.04 7.28 7.08 2ipuP1 PHE 4 HE2 -0.06 -0.00 0.02 -0.04 7.38 7.30 2ipuP1 PHE 4 HZ -0.04 -0.02 0.02 -0.04 7.32 7.24 2ipuP1 ARG 5 H -1.11 0.09 0.10 -0.55 8.46 6.99 2ipuP1 ARG 5 HA -0.22 0.06 0.31 -0.75 4.34 3.74 2ipuP1 ARG 5 HB2 -0.40 0.02 0.10 -0.04 1.90 1.59 2ipuP1 ARG 5 HB3 -0.63 -0.02 0.14 -0.04 1.80 1.25 2ipuP1 ARG 5 HG2 -0.20 -0.03 -0.24 -0.04 1.67 1.16 2ipuP1 ARG 5 HG3 -0.16 0.01 -0.05 -0.04 1.67 1.43 2ipuP1 ARG 5 HD2 -0.18 0.02 -0.01 -0.04 3.22 3.01 2ipuP1 ARG 5 HD3 -0.20 -0.01 -0.02 -0.04 3.22 2.94 2ipuP1 HIS 6 H -0.02 0.27 0.16 -0.55 8.41 8.28 2ipuP1 HIS 6 HA -0.02 0.08 0.63 -0.75 4.63 4.57 2ipuP1 HIS 6 HB2 0.02 -0.01 0.03 -0.04 3.26 3.26 2ipuP1 HIS 6 HB3 0.02 0.03 0.01 -0.04 3.20 3.21 2ipuP1 HIS 6 HD2 0.10 0.12 -0.20 -0.04 6.97 6.95 2ipuP1 HIS 6 HE1 0.19 -0.04 -0.03 -0.04 7.75 7.82 2ipuP1 ASP 7 H 0.06 0.10 0.09 -0.55 8.40 8.10 2ipuP1 ASP 7 HA 0.02 0.04 0.39 -0.75 4.63 4.32 2ipuP1 ASP 7 HB2 0.02 0.00 0.10 -0.04 2.71 2.79 2ipuP1 ASP 7 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 2ipuP1 SER 8 H 0.01 0.07 0.09 -0.55 8.46 8.09 2ipuP1 SER 8 HA 0.02 0.16 0.37 -0.75 4.49 4.28 2ipuP1 SER 8 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 2ipuP1 SER 8 HB3 0.01 0.04 0.09 -0.04 3.93 4.03