============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 7 0.900 -14.210 28.289 25.110 -99.200 -91.000 TRP 10 1.040 -18.376 22.694 19.374 -99.200 -91.000 TRP6 10 1.020 -16.326 22.826 18.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n5zP1 MET 3 HA 0.00 -0.08 0.14 -0.75 4.52 3.83 1n5zP1 MET 3 HB2 0.00 -0.01 0.01 -0.04 2.15 2.11 1n5zP1 MET 3 HB3 0.00 -0.04 -0.04 -0.04 2.03 1.92 1n5zP1 MET 3 HG2 0.00 -0.02 0.03 -0.04 2.63 2.61 1n5zP1 MET 3 HG3 0.00 -0.01 0.02 -0.04 2.56 2.54 1n5zP1 MET 3 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 1n5zP1 PRO 4 HA 0.00 0.10 0.75 -0.51 4.44 4.78 1n5zP1 PRO 4 HB2 0.01 0.07 -0.01 -0.04 2.28 2.31 1n5zP1 PRO 4 HB3 0.01 -0.05 0.08 -0.04 2.02 2.01 1n5zP1 PRO 4 HG2 0.00 0.00 0.12 -0.04 2.03 2.12 1n5zP1 PRO 4 HG3 0.00 -0.04 0.07 -0.04 2.03 2.02 1n5zP1 PRO 4 HD2 0.00 0.28 0.16 -0.04 3.68 4.08 1n5zP1 PRO 4 HD3 0.00 -0.02 0.12 -0.04 3.65 3.71 1n5zP1 PRO 5 HA 0.00 -0.01 0.30 -0.51 4.44 4.23 1n5zP1 PRO 5 HB2 0.01 0.04 -0.07 -0.04 2.28 2.21 1n5zP1 PRO 5 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 1n5zP1 PRO 5 HG2 0.01 -0.01 0.07 -0.04 2.03 2.06 1n5zP1 PRO 5 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1n5zP1 PRO 5 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1n5zP1 PRO 5 HD3 0.00 0.28 0.33 -0.04 3.65 4.23 1n5zP1 THR 6 H 0.00 0.03 0.14 -0.55 8.28 7.91 1n5zP1 THR 6 HA 0.00 0.08 0.52 -0.75 4.39 4.23 1n5zP1 THR 6 HB -0.00 -0.05 0.05 -0.04 4.32 4.27 1n5zP1 THR 6 HG23 -0.00 0.05 -0.04 -0.04 1.22 1.19 1n5zP1 LEU 7 H 0.00 0.07 0.16 -0.55 8.37 8.06 1n5zP1 LEU 7 HA 0.00 0.13 0.53 -0.75 4.35 4.26 1n5zP1 LEU 7 HB2 -0.01 -0.08 0.10 -0.04 1.64 1.62 1n5zP1 LEU 7 HB3 -0.01 0.09 0.01 -0.04 1.64 1.69 1n5zP1 LEU 7 HG 0.01 0.05 0.04 -0.04 1.64 1.69 1n5zP1 LEU 7 HD13 0.01 -0.02 0.01 -0.04 0.93 0.90 1n5zP1 LEU 7 HD23 0.01 0.01 -0.02 -0.04 0.89 0.84 1n5zP1 PRO 8 HA -0.00 0.02 0.49 -0.51 4.44 4.44 1n5zP1 PRO 8 HB2 -0.04 0.05 -0.10 -0.04 2.28 2.15 1n5zP1 PRO 8 HB3 -0.01 -0.00 0.08 -0.04 2.02 2.05 1n5zP1 PRO 8 HG2 -0.00 0.01 0.06 -0.04 2.03 2.06 1n5zP1 PRO 8 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1n5zP1 PRO 8 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 1n5zP1 PRO 8 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 1n5zP1 HIS 9 H 0.06 0.06 0.14 -0.55 8.41 8.13 1n5zP1 HIS 9 HA -0.12 0.04 0.37 -0.75 4.63 4.17 1n5zP1 HIS 9 HB2 -0.08 0.01 0.11 -0.04 3.26 3.27 1n5zP1 HIS 9 HB3 -0.09 -0.05 0.14 -0.04 3.20 3.17 1n5zP1 HIS 9 HD2 -0.11 -0.05 -0.17 -0.04 6.97 6.59 1n5zP1 HIS 9 HE1 -0.09 -0.01 -0.05 -0.04 7.75 7.55 1n5zP1 ARG 10 H -0.53 0.16 0.22 -0.55 8.46 7.76 1n5zP1 ARG 10 HA -0.80 0.19 1.00 -0.75 4.34 3.98 1n5zP1 ARG 10 HB2 -1.83 -0.07 0.09 -0.04 1.90 0.04 1n5zP1 ARG 10 HB3 -0.55 0.12 -0.02 -0.04 1.80 1.31 1n5zP1 ARG 10 HG2 -0.47 -0.03 0.15 -0.04 1.67 1.28 1n5zP1 ARG 10 HG3 -0.94 0.03 -0.06 -0.04 1.67 0.66 1n5zP1 ARG 10 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 1n5zP1 ARG 10 HD3 -0.09 0.00 0.00 -0.04 3.22 3.10 1n5zP1 ASP 11 H -0.99 0.15 0.08 -0.55 8.40 7.10 1n5zP1 ASP 11 HA -0.36 0.19 0.62 -0.75 4.63 4.32 1n5zP1 ASP 11 HB2 -0.12 -0.01 0.09 -0.04 2.71 2.63 1n5zP1 ASP 11 HB3 -0.02 0.00 0.22 -0.04 2.70 2.87 1n5zP1 TRP 12 H -0.91 0.24 -0.53 -0.55 7.97 6.22 1n5zP1 TRP 12 HA -0.03 0.24 0.59 -0.75 4.62 4.68 1n5zP1 TRP 12 HB2 -0.02 0.02 0.04 -0.04 3.23 3.23 1n5zP1 TRP 12 HB3 -0.03 0.07 -0.15 -0.04 3.23 3.09 1n5zP1 TRP 12 HD1 -0.03 0.03 -0.00 -0.04 7.22 7.18 1n5zP1 TRP 12 HE1 -0.03 0.04 -0.01 -0.04 10.20 10.15 1n5zP1 TRP 12 HE3 -0.03 0.06 -0.17 -0.04 7.59 7.41 1n5zP1 TRP 12 HZ2 -0.03 0.04 -0.01 -0.04 7.44 7.40 1n5zP1 TRP 12 HZ3 -0.02 0.03 -0.02 -0.04 7.13 7.07 1n5zP1 TRP 12 HH2 -0.02 0.03 -0.01 -0.04 7.19 7.15