============================================================================= 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 -4.419 -1.158 1.422 -99.200 -91.000 PHE 7 1.000 -3.060 1.326 -2.521 -99.200 -91.000 HIS 20 0.900 11.328 2.957 -4.842 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA14 TYR 1 HA 0.04 -0.05 0.15 -0.75 4.56 3.95 1hcwA14 TYR 1 HB2 0.07 0.04 -0.04 -0.04 3.06 3.09 1hcwA14 TYR 1 HB3 0.05 -0.03 0.01 -0.04 2.98 2.97 1hcwA14 TYR 1 HD2 0.12 0.01 -0.13 -0.04 7.15 7.12 1hcwA14 TYR 1 HE2 0.02 -0.07 -0.24 -0.04 6.85 6.51 1hcwA14 THR 2 H 0.06 0.06 0.05 -0.55 8.28 7.90 1hcwA14 THR 2 HA -0.11 0.16 0.35 -0.75 4.39 4.04 1hcwA14 THR 2 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1hcwA14 THR 2 HG23 -0.06 0.04 -0.10 -0.04 1.22 1.06 1hcwA14 VAL 3 H -0.15 0.27 0.12 -0.55 8.24 7.94 1hcwA14 VAL 3 HA 0.04 0.13 0.63 -0.75 4.13 4.18 1hcwA14 VAL 3 HB 0.04 -0.04 0.14 -0.04 2.12 2.22 1hcwA14 VAL 3 HG13 0.10 -0.01 -0.03 -0.04 0.97 0.99 1hcwA14 VAL 3 HG23 0.24 0.05 -0.07 -0.04 0.95 1.13 1hcwA14 PRO 4 HA -0.05 -0.01 0.55 -0.51 4.44 4.42 1hcwA14 PRO 4 HB2 -0.01 0.01 0.09 -0.04 2.28 2.33 1hcwA14 PRO 4 HB3 -0.02 0.02 0.07 -0.04 2.02 2.04 1hcwA14 PRO 4 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 1hcwA14 PRO 4 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 1hcwA14 PRO 4 HD2 0.01 0.08 0.11 -0.04 3.68 3.84 1hcwA14 PRO 4 HD3 0.00 0.24 0.11 -0.04 3.65 3.97 1hcwA14 SER 5 H -0.09 0.15 0.15 -0.55 8.46 8.12 1hcwA14 SER 5 HA -0.10 0.17 0.44 -0.75 4.49 4.25 1hcwA14 SER 5 HB2 -0.08 0.02 0.07 -0.04 3.95 3.92 1hcwA14 SER 5 HB3 -0.06 0.00 -0.07 -0.04 3.93 3.76 1hcwA14 THR 7 HA -0.19 0.12 -0.18 -0.75 4.39 3.39 1hcwA14 THR 7 HB -0.08 -0.11 -0.06 -0.04 4.32 4.02 1hcwA14 THR 7 HG23 -0.05 -0.01 0.00 -0.04 1.22 1.12 1hcwA14 PHE 8 H -0.25 0.11 -0.05 -0.55 8.34 7.60 1hcwA14 PHE 8 HA -0.06 0.11 0.45 -0.75 4.62 4.36 1hcwA14 PHE 8 HB2 0.03 -0.06 0.09 -0.04 3.15 3.17 1hcwA14 PHE 8 HB3 -0.02 -0.05 0.07 -0.04 3.06 3.03 1hcwA14 PHE 8 HD2 -0.72 0.04 0.00 -0.04 7.28 6.56 1hcwA14 PHE 8 HE2 -0.15 0.00 -0.01 -0.04 7.38 7.18 1hcwA14 PHE 8 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.21 1hcwA14 SER 9 H 0.30 0.18 0.08 -0.55 8.46 8.48 1hcwA14 SER 9 HA 0.16 0.15 0.58 -0.75 4.49 4.63 1hcwA14 SER 9 HB2 0.09 -0.08 0.12 -0.04 3.95 4.04 1hcwA14 SER 9 HB3 0.07 -0.04 0.06 -0.04 3.93 3.98 1hcwA14 ARG 10 H 0.11 0.18 0.06 -0.55 8.46 8.26 1hcwA14 ARG 10 HA -0.35 0.12 0.20 -0.75 4.34 3.55 1hcwA14 ARG 10 HB2 0.01 -0.05 0.15 -0.04 1.90 1.98 1hcwA14 ARG 10 HB3 -0.08 0.02 0.01 -0.04 1.80 1.71 1hcwA14 ARG 10 HG2 -0.08 0.03 0.04 -0.04 1.67 1.61 1hcwA14 ARG 10 HG3 0.12 0.08 0.02 -0.04 1.67 1.86 1hcwA14 ARG 10 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1hcwA14 ARG 10 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.15 1hcwA14 SER 11 H -0.04 -0.02 0.02 -0.55 8.46 7.87 1hcwA14 SER 11 HA -0.13 0.27 0.93 -0.75 4.49 4.81 1hcwA14 SER 11 HB2 -0.05 0.04 0.03 -0.04 3.95 3.93 1hcwA14 SER 11 HB3 -0.06 0.02 -0.02 -0.04 3.93 3.83 1hcwA14 ASP 12 H -0.02 0.05 0.12 -0.55 8.40 8.00 1hcwA14 ASP 12 HA -0.03 0.12 0.62 -0.75 4.63 4.59 1hcwA14 ASP 12 HB2 -0.00 -0.01 0.09 -0.04 2.71 2.75 1hcwA14 ASP 12 HB3 -0.01 0.02 0.08 -0.04 2.70 2.75 1hcwA14 GLU 13 H -0.04 0.28 -0.29 -0.55 8.60 8.01 1hcwA14 GLU 13 HA -0.07 0.04 0.71 -0.75 4.29 4.22 1hcwA14 GLU 13 HB2 0.00 -0.02 -0.04 -0.04 2.09 1.99 1hcwA14 GLU 13 HB3 0.05 0.33 0.15 -0.04 1.99 2.48 1hcwA14 GLU 13 HG2 0.05 -0.08 0.04 -0.04 2.34 2.31 1hcwA14 GLU 13 HG3 -0.39 0.04 -0.05 -0.04 2.34 1.91 1hcwA14 LEU 14 H -0.19 0.13 0.14 -0.55 8.37 7.91 1hcwA14 LEU 14 HA -0.13 -0.04 0.39 -0.75 4.35 3.82 1hcwA14 LEU 14 HB2 -0.48 -0.02 -0.03 -0.04 1.64 1.08 1hcwA14 LEU 14 HB3 0.01 0.16 0.13 -0.04 1.64 1.90 1hcwA14 LEU 14 HG 0.00 -0.02 0.08 -0.04 1.64 1.66 1hcwA14 LEU 14 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 1hcwA14 LEU 14 HD23 0.21 0.02 -0.01 -0.04 0.89 1.07 1hcwA14 ALA 15 H -0.09 0.54 -0.54 -0.55 8.40 7.76 1hcwA14 ALA 15 HA -0.04 0.09 0.60 -0.75 4.34 4.23 1hcwA14 ALA 15 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1hcwA14 LYS 16 H -0.04 0.14 -0.23 -0.55 8.42 7.73 1hcwA14 LYS 16 HA -0.02 0.12 0.54 -0.75 4.32 4.21 1hcwA14 LYS 16 HB2 -0.03 -0.02 0.18 -0.04 1.87 1.96 1hcwA14 LYS 16 HB3 -0.01 0.00 0.04 -0.04 1.79 1.78 1hcwA14 LYS 16 HG2 -0.02 -0.03 0.04 -0.04 1.46 1.41 1hcwA14 LYS 16 HG3 -0.02 0.18 0.12 -0.04 1.46 1.70 1hcwA14 LYS 16 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.65 1hcwA14 LYS 16 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 1hcwA14 LYS 16 HE2 -0.01 0.02 0.12 -0.04 2.99 3.08 1hcwA14 LYS 16 HE3 -0.01 -0.03 0.08 -0.04 2.99 2.99 1hcwA14 LEU 17 H -0.03 -0.05 -0.16 -0.55 8.37 7.58 1hcwA14 LEU 17 HA 0.03 0.07 0.48 -0.75 4.35 4.17 1hcwA14 LEU 17 HB2 -0.03 0.00 0.11 -0.04 1.64 1.68 1hcwA14 LEU 17 HB3 0.03 0.10 0.03 -0.04 1.64 1.76 1hcwA14 LEU 17 HG 0.01 0.03 0.02 -0.04 1.64 1.66 1hcwA14 LEU 17 HD13 -0.06 -0.05 0.10 -0.04 0.93 0.87 1hcwA14 LEU 17 HD23 0.01 0.02 0.02 -0.04 0.89 0.91 1hcwA14 LEU 18 H -0.01 0.49 -0.17 -0.55 8.37 8.14 1hcwA14 LEU 18 HA 0.03 0.22 0.34 -0.75 4.35 4.19 1hcwA14 LEU 18 HB2 -0.01 0.03 0.15 -0.04 1.64 1.77 1hcwA14 LEU 18 HB3 0.01 -0.04 0.01 -0.04 1.64 1.57 1hcwA14 LEU 18 HG 0.01 -0.03 0.11 -0.04 1.64 1.69 1hcwA14 LEU 18 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1hcwA14 LEU 18 HD23 0.04 0.00 0.07 -0.04 0.89 0.96 1hcwA14 ARG 19 H -0.01 0.23 -0.25 -0.55 8.46 7.88 1hcwA14 ARG 19 HA -0.02 0.06 0.53 -0.75 4.34 4.16 1hcwA14 ARG 19 HB2 -0.01 0.08 0.06 -0.04 1.90 1.99 1hcwA14 ARG 19 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.70 1hcwA14 ARG 19 HG2 -0.01 -0.03 0.02 -0.04 1.67 1.61 1hcwA14 ARG 19 HG3 -0.01 0.03 0.02 -0.04 1.67 1.67 1hcwA14 ARG 19 HD2 -0.02 0.03 0.01 -0.04 3.22 3.21 1hcwA14 ARG 19 HD3 -0.02 -0.03 0.00 -0.04 3.22 3.13 1hcwA14 LEU 20 H -0.00 0.22 -0.21 -0.55 8.37 7.83 1hcwA14 LEU 20 HA -0.10 0.03 0.63 -0.75 4.35 4.16 1hcwA14 LEU 20 HB2 0.06 0.08 0.17 -0.04 1.64 1.91 1hcwA14 LEU 20 HB3 0.06 -0.05 -0.02 -0.04 1.64 1.59 1hcwA14 LEU 20 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1hcwA14 LEU 20 HD13 0.04 0.00 -0.03 -0.04 0.93 0.90 1hcwA14 LEU 20 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1hcwA14 HIS 21 H 0.07 0.71 -0.06 -0.55 8.41 8.58 1hcwA14 HIS 21 HA 0.00 0.02 0.69 -0.75 4.63 4.59 1hcwA14 HIS 21 HB2 0.01 0.02 0.05 -0.04 3.26 3.30 1hcwA14 HIS 21 HB3 0.01 -0.07 -0.03 -0.04 3.20 3.07 1hcwA14 HIS 21 HD2 0.00 -0.04 -0.13 -0.04 6.97 6.76 1hcwA14 HIS 21 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 1hcwA14 ALA 22 H 0.04 0.09 0.07 -0.55 8.40 8.05 1hcwA14 ALA 22 HA 0.04 0.18 0.68 -0.75 4.34 4.48 1hcwA14 ALA 22 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1hcwA14 GLY 23 H 0.06 0.03 -0.06 -0.55 8.43 7.92 1hcwA14 GLY 23 HA2 0.04 0.11 0.12 -0.51 4.01 3.78 1hcwA14 GLY 23 HA3 0.03 0.12 0.24 -0.51 4.01 3.89