============================================================================= 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 -4.767 -1.780 2.321 -99.200 -91.000 PHE 7 1.000 -2.026 0.983 -0.990 -99.200 -91.000 HIS 20 0.900 9.158 2.984 -6.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA12 TYR 1 HA 0.06 -0.03 0.19 -0.75 4.56 4.03 1hcwA12 TYR 1 HB2 0.12 0.13 -0.06 -0.04 3.06 3.22 1hcwA12 TYR 1 HB3 0.17 -0.17 -0.02 -0.04 2.98 2.92 1hcwA12 TYR 1 HD2 0.16 0.08 -0.34 -0.04 7.15 7.00 1hcwA12 TYR 1 HE2 0.01 -0.10 -0.00 -0.04 6.85 6.72 1hcwA12 THR 2 H 0.15 0.13 0.08 -0.55 8.28 8.08 1hcwA12 THR 2 HA 0.06 0.01 0.36 -0.75 4.39 4.06 1hcwA12 THR 2 HB 0.04 0.02 -0.07 -0.04 4.32 4.27 1hcwA12 THR 2 HG23 0.02 0.01 0.03 -0.04 1.22 1.24 1hcwA12 VAL 3 H 0.00 0.24 -0.09 -0.55 8.24 7.84 1hcwA12 VAL 3 HA 0.10 0.18 0.55 -0.75 4.13 4.21 1hcwA12 VAL 3 HB 0.16 -0.05 0.07 -0.04 2.12 2.25 1hcwA12 VAL 3 HG13 0.11 -0.00 -0.01 -0.04 0.97 1.02 1hcwA12 VAL 3 HG23 0.35 0.00 -0.13 -0.04 0.95 1.13 1hcwA12 PRO 4 HA -0.02 0.01 0.51 -0.51 4.44 4.43 1hcwA12 PRO 4 HB2 0.00 0.02 0.10 -0.04 2.28 2.36 1hcwA12 PRO 4 HB3 -0.01 0.03 0.04 -0.04 2.02 2.05 1hcwA12 PRO 4 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 1hcwA12 PRO 4 HG3 0.01 0.04 0.10 -0.04 2.03 2.13 1hcwA12 PRO 4 HD2 0.03 0.11 0.11 -0.04 3.68 3.88 1hcwA12 PRO 4 HD3 0.03 0.15 0.09 -0.04 3.65 3.88 1hcwA12 SER 5 H -0.06 0.13 0.15 -0.55 8.46 8.14 1hcwA12 SER 5 HA -0.07 0.19 0.56 -0.75 4.49 4.42 1hcwA12 SER 5 HB2 -0.06 0.03 0.08 -0.04 3.95 3.97 1hcwA12 SER 5 HB3 -0.04 -0.00 -0.02 -0.04 3.93 3.83 1hcwA12 THR 7 HA 0.09 -0.21 0.25 -0.75 4.39 3.76 1hcwA12 THR 7 HB -0.03 0.04 0.14 -0.04 4.32 4.44 1hcwA12 THR 7 HG23 0.06 0.03 0.01 -0.04 1.22 1.28 1hcwA12 PHE 8 H 0.23 -0.03 -0.03 -0.55 8.34 7.96 1hcwA12 PHE 8 HA -0.06 0.15 0.39 -0.75 4.62 4.35 1hcwA12 PHE 8 HB2 -0.51 -0.12 0.10 -0.04 3.15 2.58 1hcwA12 PHE 8 HB3 -0.18 -0.09 0.06 -0.04 3.06 2.81 1hcwA12 PHE 8 HD2 -0.57 0.01 -0.09 -0.04 7.28 6.58 1hcwA12 PHE 8 HE2 -0.17 0.04 -0.09 -0.04 7.38 7.11 1hcwA12 PHE 8 HZ -0.11 0.05 -0.07 -0.04 7.32 7.15 1hcwA12 SER 9 H 0.23 -0.16 -0.01 -0.55 8.46 7.98 1hcwA12 SER 9 HA 0.12 0.23 0.57 -0.75 4.49 4.66 1hcwA12 SER 9 HB2 0.08 -0.21 0.15 -0.04 3.95 3.93 1hcwA12 SER 9 HB3 0.07 0.07 0.11 -0.04 3.93 4.14 1hcwA12 ARG 10 H 0.13 0.02 0.04 -0.55 8.46 8.09 1hcwA12 ARG 10 HA 0.08 0.16 0.74 -0.75 4.34 4.57 1hcwA12 ARG 10 HB2 0.02 0.06 0.05 -0.04 1.90 1.99 1hcwA12 ARG 10 HB3 0.06 0.14 -0.30 -0.04 1.80 1.65 1hcwA12 ARG 10 HG2 0.04 -0.08 0.02 -0.04 1.67 1.62 1hcwA12 ARG 10 HG3 0.03 0.02 0.08 -0.04 1.67 1.75 1hcwA12 ARG 10 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1hcwA12 ARG 10 HD3 0.03 0.03 -0.04 -0.04 3.22 3.20 1hcwA12 SER 11 H 0.14 0.21 0.09 -0.55 8.46 8.36 1hcwA12 SER 11 HA 0.19 -0.09 0.32 -0.75 4.49 4.15 1hcwA12 SER 11 HB2 -0.07 0.05 0.10 -0.04 3.95 3.99 1hcwA12 SER 11 HB3 -0.01 0.10 -0.00 -0.04 3.93 3.98 1hcwA12 ASP 12 H 0.08 -0.26 -0.15 -0.55 8.40 7.52 1hcwA12 ASP 12 HA 0.00 0.19 0.57 -0.75 4.63 4.63 1hcwA12 ASP 12 HB2 0.02 0.19 -0.04 -0.04 2.71 2.83 1hcwA12 ASP 12 HB3 0.02 -0.07 0.04 -0.04 2.70 2.64 1hcwA12 GLU 13 H -0.02 -0.05 0.10 -0.55 8.60 8.10 1hcwA12 GLU 13 HA -0.09 0.16 0.48 -0.75 4.29 4.09 1hcwA12 GLU 13 HB2 -0.20 -0.14 0.11 -0.04 2.09 1.82 1hcwA12 GLU 13 HB3 -0.13 0.16 0.02 -0.04 1.99 2.00 1hcwA12 GLU 13 HG2 0.02 -0.10 0.07 -0.04 2.34 2.30 1hcwA12 GLU 13 HG3 0.07 0.04 -0.03 -0.04 2.34 2.38 1hcwA12 LEU 14 H -0.37 -0.01 -0.08 -0.55 8.37 7.36 1hcwA12 LEU 14 HA -0.64 0.16 0.55 -0.75 4.35 3.66 1hcwA12 LEU 14 HB2 -0.83 -0.02 0.06 -0.04 1.64 0.81 1hcwA12 LEU 14 HB3 -0.09 -0.05 0.04 -0.04 1.64 1.50 1hcwA12 LEU 14 HG -0.13 0.03 -0.11 -0.04 1.64 1.39 1hcwA12 LEU 14 HD13 -0.16 0.02 -0.02 -0.04 0.93 0.73 1hcwA12 LEU 14 HD23 0.15 0.02 -0.04 -0.04 0.89 0.98 1hcwA12 ALA 15 H -0.08 0.03 -0.21 -0.55 8.40 7.60 1hcwA12 ALA 15 HA -0.05 0.11 0.56 -0.75 4.34 4.20 1hcwA12 ALA 15 HB3 -0.02 0.03 0.00 -0.04 1.41 1.38 1hcwA12 LYS 16 H -0.07 0.40 -0.11 -0.55 8.42 8.08 1hcwA12 LYS 16 HA -0.02 0.06 0.58 -0.75 4.32 4.19 1hcwA12 LYS 16 HB2 -0.03 0.04 0.10 -0.04 1.87 1.94 1hcwA12 LYS 16 HB3 -0.05 -0.06 0.18 -0.04 1.79 1.82 1hcwA12 LYS 16 HG2 -0.01 0.02 -0.11 -0.04 1.46 1.33 1hcwA12 LYS 16 HG3 -0.01 -0.00 0.02 -0.04 1.46 1.43 1hcwA12 LYS 16 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 1hcwA12 LYS 16 HD3 -0.01 -0.06 -0.06 -0.04 1.68 1.52 1hcwA12 LYS 16 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1hcwA12 LYS 16 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1hcwA12 LEU 17 H -0.10 0.56 -0.02 -0.55 8.37 8.26 1hcwA12 LEU 17 HA 0.02 -0.00 0.39 -0.75 4.35 4.01 1hcwA12 LEU 17 HB2 -0.13 0.06 0.16 -0.04 1.64 1.69 1hcwA12 LEU 17 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 1hcwA12 LEU 17 HG -0.03 -0.07 0.09 -0.04 1.64 1.59 1hcwA12 LEU 17 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 1hcwA12 LEU 17 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1hcwA12 LEU 18 H -0.06 0.46 -0.06 -0.55 8.37 8.16 1hcwA12 LEU 18 HA 0.01 0.24 0.39 -0.75 4.35 4.24 1hcwA12 LEU 18 HB2 -0.03 0.01 0.10 -0.04 1.64 1.67 1hcwA12 LEU 18 HB3 -0.01 -0.03 -0.00 -0.04 1.64 1.56 1hcwA12 LEU 18 HG -0.05 -0.02 0.08 -0.04 1.64 1.62 1hcwA12 LEU 18 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 1hcwA12 LEU 18 HD23 0.02 0.01 0.06 -0.04 0.89 0.95 1hcwA12 ARG 19 H -0.02 0.19 -0.23 -0.55 8.46 7.85 1hcwA12 ARG 19 HA -0.02 0.06 0.53 -0.75 4.34 4.15 1hcwA12 ARG 19 HB2 -0.02 0.11 0.07 -0.04 1.90 2.02 1hcwA12 ARG 19 HB3 -0.02 -0.03 -0.01 -0.04 1.80 1.70 1hcwA12 ARG 19 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.61 1hcwA12 ARG 19 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 1hcwA12 ARG 19 HD2 -0.01 0.06 0.03 -0.04 3.22 3.25 1hcwA12 ARG 19 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 1hcwA12 LEU 20 H -0.01 0.24 -0.19 -0.55 8.37 7.86 1hcwA12 LEU 20 HA -0.10 0.03 0.63 -0.75 4.35 4.16 1hcwA12 LEU 20 HB2 0.05 0.09 0.15 -0.04 1.64 1.89 1hcwA12 LEU 20 HB3 0.06 -0.05 -0.03 -0.04 1.64 1.58 1hcwA12 LEU 20 HG -0.01 -0.01 0.00 -0.04 1.64 1.58 1hcwA12 LEU 20 HD13 0.03 0.00 -0.04 -0.04 0.93 0.88 1hcwA12 LEU 20 HD23 -0.02 -0.02 0.01 -0.04 0.89 0.83 1hcwA12 HIS 21 H 0.07 0.73 -0.06 -0.55 8.41 8.60 1hcwA12 HIS 21 HA 0.00 0.01 0.69 -0.75 4.63 4.59 1hcwA12 HIS 21 HB2 0.01 0.03 0.06 -0.04 3.26 3.32 1hcwA12 HIS 21 HB3 0.01 -0.06 -0.03 -0.04 3.20 3.08 1hcwA12 HIS 21 HD2 0.00 -0.03 -0.14 -0.04 6.97 6.76 1hcwA12 HIS 21 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1hcwA12 ALA 22 H 0.04 0.08 0.07 -0.55 8.40 8.04 1hcwA12 ALA 22 HA 0.04 0.15 0.69 -0.75 4.34 4.46 1hcwA12 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1hcwA12 GLY 23 H 0.05 0.00 -0.05 -0.55 8.43 7.89 1hcwA12 GLY 23 HA2 0.04 0.03 0.12 -0.51 4.01 3.69 1hcwA12 GLY 23 HA3 0.04 0.19 0.33 -0.51 4.01 4.05