============================================================================= 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. TYR 1 0.840 -4.563 -1.233 2.429 -99.200 -91.000 PHE 7 1.000 -2.718 1.230 -1.854 -99.200 -91.000 HIS 20 0.900 10.773 2.195 -5.820 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA17 TYR 1 HA 0.07 -0.04 0.18 -0.75 4.56 4.02 1hcwA17 TYR 1 HB2 0.19 -0.05 -0.08 -0.04 3.06 3.08 1hcwA17 TYR 1 HB3 0.30 0.01 -0.13 -0.04 2.98 3.12 1hcwA17 TYR 1 HD2 0.13 -0.08 -0.25 -0.04 7.15 6.90 1hcwA17 TYR 1 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.67 1hcwA17 THR 2 H 0.26 0.20 0.07 -0.55 8.28 8.27 1hcwA17 THR 2 HA 0.14 0.18 0.35 -0.75 4.39 4.30 1hcwA17 THR 2 HB 0.07 -0.01 -0.09 -0.04 4.32 4.26 1hcwA17 THR 2 HG23 0.04 0.05 0.06 -0.04 1.22 1.33 1hcwA17 VAL 3 H 0.13 0.32 -0.10 -0.55 8.24 8.04 1hcwA17 VAL 3 HA 0.14 0.18 0.62 -0.75 4.13 4.32 1hcwA17 VAL 3 HB 0.20 -0.01 0.07 -0.04 2.12 2.34 1hcwA17 VAL 3 HG13 0.10 -0.00 -0.02 -0.04 0.97 1.01 1hcwA17 VAL 3 HG23 0.26 -0.00 -0.11 -0.04 0.95 1.05 1hcwA17 PRO 4 HA 0.01 -0.01 0.50 -0.51 4.44 4.43 1hcwA17 PRO 4 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1hcwA17 PRO 4 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1hcwA17 PRO 4 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 1hcwA17 PRO 4 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1hcwA17 PRO 4 HD2 0.05 0.10 0.10 -0.04 3.68 3.89 1hcwA17 PRO 4 HD3 0.06 0.14 0.06 -0.04 3.65 3.86 1hcwA17 SER 5 H -0.02 0.13 0.18 -0.55 8.46 8.21 1hcwA17 SER 5 HA -0.03 0.19 0.50 -0.75 4.49 4.40 1hcwA17 SER 5 HB2 -0.03 0.03 0.09 -0.04 3.95 3.99 1hcwA17 SER 5 HB3 -0.02 -0.01 -0.04 -0.04 3.93 3.82 1hcwA17 THR 7 HA 0.14 -0.05 -0.07 -0.75 4.39 3.66 1hcwA17 THR 7 HB 0.02 -0.05 0.10 -0.04 4.32 4.34 1hcwA17 THR 7 HG23 -0.02 -0.03 -0.03 -0.04 1.22 1.10 1hcwA17 PHE 8 H 0.36 0.18 -0.05 -0.55 8.34 8.27 1hcwA17 PHE 8 HA -0.00 0.13 0.54 -0.75 4.62 4.54 1hcwA17 PHE 8 HB2 -0.11 0.03 -0.05 -0.04 3.15 2.98 1hcwA17 PHE 8 HB3 -0.08 -0.26 0.03 -0.04 3.06 2.71 1hcwA17 PHE 8 HD2 -0.28 -0.02 -0.15 -0.04 7.28 6.79 1hcwA17 PHE 8 HE2 -0.16 -0.00 -0.11 -0.04 7.38 7.07 1hcwA17 PHE 8 HZ -0.12 0.01 -0.08 -0.04 7.32 7.09 1hcwA17 SER 9 H 0.22 -0.08 0.02 -0.55 8.46 8.07 1hcwA17 SER 9 HA 0.11 0.21 0.62 -0.75 4.49 4.68 1hcwA17 SER 9 HB2 0.08 -0.20 0.21 -0.04 3.95 4.00 1hcwA17 SER 9 HB3 0.07 0.01 0.16 -0.04 3.93 4.12 1hcwA17 ARG 10 H 0.12 -0.18 0.15 -0.55 8.46 8.00 1hcwA17 ARG 10 HA 0.12 0.22 0.59 -0.75 4.34 4.52 1hcwA17 ARG 10 HB2 -0.02 0.06 0.08 -0.04 1.90 1.97 1hcwA17 ARG 10 HB3 0.04 0.24 -0.21 -0.04 1.80 1.83 1hcwA17 ARG 10 HG2 0.03 -0.12 0.00 -0.04 1.67 1.55 1hcwA17 ARG 10 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 1hcwA17 ARG 10 HD2 0.01 0.08 -0.04 -0.04 3.22 3.23 1hcwA17 ARG 10 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1hcwA17 SER 11 H 0.05 -0.04 0.23 -0.55 8.46 8.15 1hcwA17 SER 11 HA 0.06 0.25 0.90 -0.75 4.49 4.95 1hcwA17 SER 11 HB2 0.01 0.07 0.05 -0.04 3.95 4.04 1hcwA17 SER 11 HB3 -0.00 0.09 -0.06 -0.04 3.93 3.92 1hcwA17 ASP 12 H 0.03 0.05 0.19 -0.55 8.40 8.12 1hcwA17 ASP 12 HA 0.00 0.19 0.63 -0.75 4.63 4.70 1hcwA17 ASP 12 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 1hcwA17 ASP 12 HB3 0.01 -0.02 0.10 -0.04 2.70 2.75 1hcwA17 GLU 13 H 0.01 -0.08 -0.11 -0.55 8.60 7.88 1hcwA17 GLU 13 HA -0.06 0.14 0.35 -0.75 4.29 3.97 1hcwA17 GLU 13 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1hcwA17 GLU 13 HB3 -0.01 -0.12 0.10 -0.04 1.99 1.92 1hcwA17 GLU 13 HG2 0.10 -0.14 0.02 -0.04 2.34 2.28 1hcwA17 GLU 13 HG3 -0.10 0.11 -0.13 -0.04 2.34 2.18 1hcwA17 LEU 14 H -0.25 0.10 -0.12 -0.55 8.37 7.54 1hcwA17 LEU 14 HA -0.59 0.11 0.55 -0.75 4.35 3.67 1hcwA17 LEU 14 HB2 -1.04 -0.00 0.03 -0.04 1.64 0.59 1hcwA17 LEU 14 HB3 -0.14 0.03 0.02 -0.04 1.64 1.51 1hcwA17 LEU 14 HG -0.24 -0.01 -0.05 -0.04 1.64 1.30 1hcwA17 LEU 14 HD13 -0.60 0.01 -0.03 -0.04 0.93 0.27 1hcwA17 LEU 14 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 1hcwA17 ALA 15 H -0.06 0.16 -0.19 -0.55 8.40 7.76 1hcwA17 ALA 15 HA -0.05 0.05 0.53 -0.75 4.34 4.12 1hcwA17 ALA 15 HB3 -0.02 0.04 0.06 -0.04 1.41 1.45 1hcwA17 LYS 16 H -0.07 0.23 -0.29 -0.55 8.42 7.74 1hcwA17 LYS 16 HA -0.02 0.03 0.59 -0.75 4.32 4.17 1hcwA17 LYS 16 HB2 -0.02 0.09 0.10 -0.04 1.87 1.99 1hcwA17 LYS 16 HB3 -0.05 0.09 0.21 -0.04 1.79 2.00 1hcwA17 LYS 16 HG2 -0.00 0.02 -0.09 -0.04 1.46 1.35 1hcwA17 LYS 16 HG3 -0.01 -0.01 0.01 -0.04 1.46 1.41 1hcwA17 LYS 16 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.56 1hcwA17 LYS 16 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.55 1hcwA17 LYS 16 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1hcwA17 LYS 16 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1hcwA17 LEU 17 H -0.08 0.38 0.03 -0.55 8.37 8.15 1hcwA17 LEU 17 HA 0.03 0.02 0.45 -0.75 4.35 4.09 1hcwA17 LEU 17 HB2 -0.09 0.05 0.15 -0.04 1.64 1.71 1hcwA17 LEU 17 HB3 0.01 0.04 0.02 -0.04 1.64 1.67 1hcwA17 LEU 17 HG 0.03 -0.03 0.02 -0.04 1.64 1.61 1hcwA17 LEU 17 HD13 -0.05 -0.03 0.02 -0.04 0.93 0.83 1hcwA17 LEU 17 HD23 0.10 0.00 -0.02 -0.04 0.89 0.94 1hcwA17 LEU 18 H -0.05 0.38 -0.01 -0.55 8.37 8.13 1hcwA17 LEU 18 HA 0.01 0.32 0.52 -0.75 4.35 4.45 1hcwA17 LEU 18 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 1hcwA17 LEU 18 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.58 1hcwA17 LEU 18 HG -0.01 0.09 0.04 -0.04 1.64 1.72 1hcwA17 LEU 18 HD13 -0.08 -0.04 0.01 -0.04 0.93 0.79 1hcwA17 LEU 18 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.84 1hcwA17 ARG 19 H -0.02 0.27 -0.23 -0.55 8.46 7.92 1hcwA17 ARG 19 HA -0.02 0.03 0.53 -0.75 4.34 4.13 1hcwA17 ARG 19 HB2 -0.02 0.21 0.17 -0.04 1.90 2.22 1hcwA17 ARG 19 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.68 1hcwA17 ARG 19 HG2 -0.02 -0.05 0.04 -0.04 1.67 1.60 1hcwA17 ARG 19 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.64 1hcwA17 ARG 19 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1hcwA17 ARG 19 HD3 -0.02 0.06 0.01 -0.04 3.22 3.24 1hcwA17 LEU 20 H -0.01 0.42 -0.16 -0.55 8.37 8.06 1hcwA17 LEU 20 HA -0.10 0.02 0.63 -0.75 4.35 4.15 1hcwA17 LEU 20 HB2 0.05 0.11 0.16 -0.04 1.64 1.93 1hcwA17 LEU 20 HB3 0.04 -0.07 -0.04 -0.04 1.64 1.54 1hcwA17 LEU 20 HG -0.01 -0.00 0.02 -0.04 1.64 1.60 1hcwA17 LEU 20 HD13 0.03 -0.01 -0.07 -0.04 0.93 0.84 1hcwA17 LEU 20 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.82 1hcwA17 HIS 21 H 0.06 0.68 -0.10 -0.55 8.41 8.51 1hcwA17 HIS 21 HA -0.00 -0.01 0.69 -0.75 4.63 4.56 1hcwA17 HIS 21 HB2 -0.00 0.07 0.09 -0.04 3.26 3.38 1hcwA17 HIS 21 HB3 -0.00 -0.07 -0.02 -0.04 3.20 3.08 1hcwA17 HIS 21 HD2 -0.00 -0.02 -0.13 -0.04 6.97 6.78 1hcwA17 HIS 21 HE1 -0.00 -0.03 -0.01 -0.04 7.75 7.66 1hcwA17 ALA 22 H 0.03 0.06 0.07 -0.55 8.40 8.02 1hcwA17 ALA 22 HA 0.02 0.19 0.70 -0.75 4.34 4.50 1hcwA17 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.45 1hcwA17 GLY 23 H 0.04 0.01 -0.05 -0.55 8.43 7.90 1hcwA17 GLY 23 HA2 0.03 0.03 0.12 -0.51 4.01 3.68 1hcwA17 GLY 23 HA3 0.02 0.20 0.38 -0.51 4.01 4.11