============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 5 0.900 94.401 53.737 58.813 -99.200 -91.000 PHE 6 1.000 86.733 50.972 55.777 -99.200 -91.000 TYR 8 0.840 91.802 49.428 63.278 -99.200 -91.000 TYR 12 0.840 79.356 54.533 64.800 -99.200 -91.000 TYR 20 0.840 87.006 49.347 65.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rpqZ1 VAL 1 HA -0.00 -0.13 0.21 -0.75 4.13 3.44 1rpqZ1 VAL 1 HB -0.01 -0.05 0.04 -0.04 2.12 2.06 1rpqZ1 VAL 1 HG13 -0.02 -0.00 -0.07 -0.04 0.97 0.84 1rpqZ1 VAL 1 HG23 -0.01 0.05 -0.04 -0.04 0.95 0.90 1rpqZ1 GLN 2 H 0.00 0.01 0.08 -0.55 8.47 8.01 1rpqZ1 GLN 2 HA 0.03 0.16 0.63 -0.75 4.36 4.43 1rpqZ1 GLN 2 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 1rpqZ1 GLN 2 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1rpqZ1 GLN 2 HG2 0.02 0.01 -0.22 -0.04 2.40 2.16 1rpqZ1 GLN 2 HG3 0.02 -0.02 -0.02 -0.04 2.39 2.32 1rpqZ1 GLN 2 HE21 0.00 -0.00 0.01 -0.04 6.97 6.93 1rpqZ1 GLN 2 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 1rpqZ1 CYS 3 H 0.06 0.17 0.17 -0.55 8.50 8.34 1rpqZ1 CYS 3 HA -0.08 0.22 0.91 -0.75 4.58 4.88 1rpqZ1 CYS 3 HB2 -0.42 -0.00 0.03 -0.04 2.97 2.54 1rpqZ1 CYS 3 HB3 -0.30 -0.03 0.11 -0.04 2.97 2.71 1rpqZ1 PRO 4 HA 0.05 0.05 0.50 -0.51 4.44 4.52 1rpqZ1 PRO 4 HB2 0.24 -0.11 0.03 -0.04 2.28 2.40 1rpqZ1 PRO 4 HB3 0.21 0.08 0.13 -0.04 2.02 2.40 1rpqZ1 PRO 4 HG2 -0.47 -0.02 0.10 -0.04 2.03 1.60 1rpqZ1 PRO 4 HG3 0.13 0.09 0.08 -0.04 2.03 2.29 1rpqZ1 PRO 4 HD2 -0.14 0.14 0.24 -0.04 3.68 3.88 1rpqZ1 PRO 4 HD3 -0.02 0.17 0.13 -0.04 3.65 3.89 1rpqZ1 HIS 5 H 0.17 0.15 0.20 -0.55 8.41 8.39 1rpqZ1 HIS 5 HA 0.06 0.14 0.43 -0.75 4.63 4.51 1rpqZ1 HIS 5 HB2 0.08 0.05 0.15 -0.04 3.26 3.50 1rpqZ1 HIS 5 HB3 0.08 -0.04 0.12 -0.04 3.20 3.32 1rpqZ1 HIS 5 HD2 0.07 -0.02 -0.07 -0.04 6.97 6.91 1rpqZ1 HIS 5 HE1 0.10 0.10 -0.07 -0.04 7.75 7.83 1rpqZ1 PHE 6 H 0.20 0.05 -0.32 -0.55 8.34 7.72 1rpqZ1 PHE 6 HA -0.25 0.09 0.19 -0.75 4.62 3.91 1rpqZ1 PHE 6 HB2 -0.08 0.05 0.05 -0.04 3.15 3.13 1rpqZ1 PHE 6 HB3 -0.06 -0.03 0.05 -0.04 3.06 2.98 1rpqZ1 PHE 6 HD2 -0.06 -0.04 -0.10 -0.04 7.28 7.04 1rpqZ1 PHE 6 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.24 1rpqZ1 PHE 6 HZ -0.05 0.02 -0.05 -0.04 7.32 7.21 1rpqZ1 CYS 7 H -0.77 0.45 -0.58 -0.55 8.50 7.05 1rpqZ1 CYS 7 HA -0.53 -0.06 0.35 -0.75 4.58 3.58 1rpqZ1 CYS 7 HB2 -1.31 0.07 0.03 -0.04 2.97 1.72 1rpqZ1 CYS 7 HB3 -0.72 -0.03 -0.06 -0.04 2.97 2.11 1rpqZ1 TYR 8 H -0.51 0.27 -0.07 -0.55 8.29 7.43 1rpqZ1 TYR 8 HA 0.09 0.15 0.66 -0.75 4.56 4.70 1rpqZ1 TYR 8 HB2 0.08 0.02 0.10 -0.04 3.06 3.22 1rpqZ1 TYR 8 HB3 0.07 -0.02 0.19 -0.04 2.98 3.18 1rpqZ1 TYR 8 HD2 0.04 -0.01 -0.02 -0.04 7.15 7.13 1rpqZ1 TYR 8 HE2 -0.36 0.13 -0.03 -0.04 6.85 6.56 1rpqZ1 GLU 9 H -0.11 0.34 -0.75 -0.55 8.60 7.53 1rpqZ1 GLU 9 HA 0.01 0.28 1.09 -0.75 4.29 4.91 1rpqZ1 GLU 9 HB2 -0.07 -0.05 0.13 -0.04 2.09 2.06 1rpqZ1 GLU 9 HB3 -0.66 0.01 -0.20 -0.04 1.99 1.10 1rpqZ1 GLU 9 HG2 -0.17 -0.11 -0.02 -0.04 2.34 2.00 1rpqZ1 GLU 9 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1rpqZ1 LEU 10 H 0.05 0.33 -0.17 -0.55 8.37 8.04 1rpqZ1 LEU 10 HA 0.05 0.12 0.79 -0.75 4.35 4.55 1rpqZ1 LEU 10 HB2 0.06 0.17 0.00 -0.04 1.64 1.83 1rpqZ1 LEU 10 HB3 0.08 -0.25 0.13 -0.04 1.64 1.56 1rpqZ1 LEU 10 HG 0.06 0.06 -0.34 -0.04 1.64 1.39 1rpqZ1 LEU 10 HD13 0.10 -0.03 -0.01 -0.04 0.93 0.95 1rpqZ1 LEU 10 HD23 0.05 0.03 0.12 -0.04 0.89 1.05 1rpqZ1 ASP 11 H 0.06 0.06 0.16 -0.55 8.40 8.13 1rpqZ1 ASP 11 HA 0.05 0.13 0.50 -0.75 4.63 4.56 1rpqZ1 ASP 11 HB2 0.05 -0.07 0.18 -0.04 2.71 2.83 1rpqZ1 ASP 11 HB3 0.03 0.02 0.03 -0.04 2.70 2.74 1rpqZ1 TYR 12 H 0.17 -0.05 0.02 -0.55 8.29 7.88 1rpqZ1 TYR 12 HA -0.04 0.11 0.41 -0.75 4.56 4.29 1rpqZ1 TYR 12 HB2 -0.01 -0.03 0.07 -0.04 3.06 3.05 1rpqZ1 TYR 12 HB3 -0.00 -0.02 -0.00 -0.04 2.98 2.92 1rpqZ1 TYR 12 HD2 -0.02 -0.02 0.03 -0.04 7.15 7.10 1rpqZ1 TYR 12 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.78 1rpqZ1 GLU 13 H -0.08 0.13 0.05 -0.55 8.60 8.16 1rpqZ1 GLU 13 HA -0.29 0.22 0.73 -0.75 4.29 4.20 1rpqZ1 GLU 13 HB2 -0.35 -0.05 0.18 -0.04 2.09 1.84 1rpqZ1 GLU 13 HB3 -0.78 0.04 0.05 -0.04 1.99 1.26 1rpqZ1 GLU 13 HG2 -0.56 0.11 -0.06 -0.04 2.34 1.79 1rpqZ1 GLU 13 HG3 -0.22 -0.02 -0.01 -0.04 2.34 2.05 1rpqZ1 LEU 14 H -0.14 0.35 -0.22 -0.55 8.37 7.82 1rpqZ1 LEU 14 HA -0.35 -0.00 0.26 -0.75 4.35 3.51 1rpqZ1 LEU 14 HB2 -0.04 0.06 0.05 -0.04 1.64 1.68 1rpqZ1 LEU 14 HB3 -0.10 -0.05 0.05 -0.04 1.64 1.50 1rpqZ1 LEU 14 HG 0.10 -0.01 -0.11 -0.04 1.64 1.57 1rpqZ1 LEU 14 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1rpqZ1 LEU 14 HD23 0.21 -0.01 -0.06 -0.04 0.89 1.00 1rpqZ1 CYS 15 H -0.08 0.03 -0.08 -0.55 8.50 7.82 1rpqZ1 CYS 15 HA -0.08 0.08 0.39 -0.75 4.58 4.21 1rpqZ1 CYS 15 HB2 -0.25 0.02 -0.01 -0.04 2.97 2.69 1rpqZ1 CYS 15 HB3 -0.21 0.05 0.14 -0.04 2.97 2.91 1rpqZ1 PRO 16 HA 0.01 0.11 0.57 -0.51 4.44 4.62 1rpqZ1 PRO 16 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.25 1rpqZ1 PRO 16 HB3 -0.01 0.07 0.14 -0.04 2.02 2.17 1rpqZ1 PRO 16 HG2 -0.05 -0.02 0.10 -0.04 2.03 2.02 1rpqZ1 PRO 16 HG3 -0.03 0.08 0.08 -0.04 2.03 2.12 1rpqZ1 PRO 16 HD2 -0.10 0.05 0.22 -0.04 3.68 3.81 1rpqZ1 PRO 16 HD3 -0.04 0.15 0.17 -0.04 3.65 3.89 1rpqZ1 ASP 17 H 0.05 0.16 0.16 -0.55 8.40 8.22 1rpqZ1 ASP 17 HA 0.38 0.09 0.32 -0.75 4.63 4.67 1rpqZ1 ASP 17 HB2 0.09 0.08 0.19 -0.04 2.71 3.03 1rpqZ1 ASP 17 HB3 0.04 0.04 0.15 -0.04 2.70 2.89 1rpqZ1 VAL 18 H 0.03 0.06 -0.76 -0.55 8.24 7.01 1rpqZ1 VAL 18 HA 0.03 0.15 0.44 -0.75 4.13 4.00 1rpqZ1 VAL 18 HB 0.00 -0.08 0.01 -0.04 2.12 2.01 1rpqZ1 VAL 18 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 1rpqZ1 VAL 18 HG23 -0.00 0.02 0.02 -0.04 0.95 0.95 1rpqZ1 CYS 19 H -0.06 0.39 -0.22 -0.55 8.50 8.06 1rpqZ1 CYS 19 HA -0.09 0.21 0.54 -0.75 4.58 4.49 1rpqZ1 CYS 19 HB2 -0.76 0.03 -0.09 -0.04 2.97 2.12 1rpqZ1 CYS 19 HB3 -0.52 -0.08 0.04 -0.04 2.97 2.37 1rpqZ1 TYR 20 H 0.12 0.30 -0.58 -0.55 8.29 7.58 1rpqZ1 TYR 20 HA 0.08 0.12 0.89 -0.75 4.56 4.89 1rpqZ1 TYR 20 HB2 0.02 0.02 0.15 -0.04 3.06 3.22 1rpqZ1 TYR 20 HB3 0.04 -0.02 0.00 -0.04 2.98 2.96 1rpqZ1 TYR 20 HD2 0.06 -0.03 -0.12 -0.04 7.15 7.02 1rpqZ1 TYR 20 HE2 0.01 0.11 -0.28 -0.04 6.85 6.65 1rpqZ1 VAL 21 H 0.05 0.15 -0.10 -0.55 8.24 7.80 1rpqZ1 VAL 21 HA 0.02 0.05 0.13 -0.75 4.13 3.58 1rpqZ1 VAL 21 HB 0.04 -0.03 -0.07 -0.04 2.12 2.02 1rpqZ1 VAL 21 HG13 0.05 0.02 -0.15 -0.04 0.97 0.86 1rpqZ1 VAL 21 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94