============================================================================= 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 -16.520 15.033 33.918 -99.200 -91.000 HIS 5 0.900 -15.325 17.082 38.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3bkjA1 ALA 2 HA 0.03 -0.11 0.21 -0.75 4.34 3.72 3bkjA1 ALA 2 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 3bkjA1 GLU 3 H 0.04 0.04 0.07 -0.55 8.60 8.20 3bkjA1 GLU 3 HA 0.09 0.06 0.33 -0.75 4.29 4.01 3bkjA1 GLU 3 HB2 0.04 -0.06 0.08 -0.04 2.09 2.12 3bkjA1 GLU 3 HB3 0.08 0.15 -0.03 -0.04 1.99 2.15 3bkjA1 GLU 3 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 3bkjA1 GLU 3 HG3 0.04 -0.02 0.02 -0.04 2.34 2.33 3bkjA1 PHE 4 H 0.22 0.09 0.17 -0.55 8.34 8.27 3bkjA1 PHE 4 HA -0.05 0.06 0.63 -0.75 4.62 4.51 3bkjA1 PHE 4 HB2 -0.02 0.02 0.13 -0.04 3.15 3.24 3bkjA1 PHE 4 HB3 -0.04 -0.03 0.05 -0.04 3.06 3.00 3bkjA1 PHE 4 HD2 -0.22 -0.01 -0.01 -0.04 7.28 7.00 3bkjA1 PHE 4 HE2 -0.09 -0.03 0.02 -0.04 7.38 7.24 3bkjA1 PHE 4 HZ -0.06 -0.03 0.02 -0.04 7.32 7.21 3bkjA1 ARG 5 H -0.55 0.10 0.14 -0.55 8.46 7.59 3bkjA1 ARG 5 HA -0.17 0.08 0.52 -0.75 4.34 4.02 3bkjA1 ARG 5 HB2 -0.18 0.04 0.06 -0.04 1.90 1.77 3bkjA1 ARG 5 HB3 -0.40 -0.02 0.14 -0.04 1.80 1.48 3bkjA1 ARG 5 HG2 -0.24 -0.05 -0.39 -0.04 1.67 0.94 3bkjA1 ARG 5 HG3 -0.13 0.02 -0.13 -0.04 1.67 1.38 3bkjA1 ARG 5 HD2 -0.10 0.02 -0.03 -0.04 3.22 3.06 3bkjA1 ARG 5 HD3 -0.17 0.00 -0.02 -0.04 3.22 2.99 3bkjA1 HIS 6 H -0.03 0.24 0.16 -0.55 8.41 8.23 3bkjA1 HIS 6 HA -0.10 0.10 0.74 -0.75 4.63 4.62 3bkjA1 HIS 6 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.31 3bkjA1 HIS 6 HB3 -0.00 0.08 -0.01 -0.04 3.20 3.22 3bkjA1 HIS 6 HD2 0.06 -0.02 0.04 -0.04 6.97 7.02 3bkjA1 HIS 6 HE1 0.26 -0.04 -0.06 -0.04 7.75 7.86 3bkjA1 ASP 7 H -0.00 0.12 0.06 -0.55 8.40 8.04 3bkjA1 ASP 7 HA -0.00 0.10 0.56 -0.75 4.63 4.53 3bkjA1 ASP 7 HB2 -0.01 0.03 0.06 -0.04 2.71 2.75 3bkjA1 ASP 7 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.63 3bkjA1 SER 8 H 0.00 0.09 0.07 -0.55 8.46 8.07 3bkjA1 SER 8 HA 0.01 0.27 0.73 -0.75 4.49 4.74 3bkjA1 SER 8 HB2 0.00 0.02 0.05 -0.04 3.95 3.98 3bkjA1 SER 8 HB3 0.01 0.08 -0.10 -0.04 3.93 3.87