============================================================================= 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 -4.660 -1.457 1.457 -99.200 -91.000 PHE 7 1.000 -2.588 1.353 -2.224 -99.200 -91.000 HIS 20 0.900 9.589 3.394 -5.430 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA21 TYR 1 HA 0.04 -0.04 0.16 -0.75 4.56 3.97 1hcwA21 TYR 1 HB2 0.06 0.04 -0.02 -0.04 3.06 3.10 1hcwA21 TYR 1 HB3 0.06 -0.03 0.03 -0.04 2.98 2.99 1hcwA21 TYR 1 HD2 0.12 0.06 -0.09 -0.04 7.15 7.20 1hcwA21 TYR 1 HE2 0.07 -0.07 -0.16 -0.04 6.85 6.66 1hcwA21 THR 2 H 0.05 0.06 0.06 -0.55 8.28 7.91 1hcwA21 THR 2 HA -0.13 0.17 0.28 -0.75 4.39 3.96 1hcwA21 THR 2 HB -0.02 -0.03 0.07 -0.04 4.32 4.31 1hcwA21 THR 2 HG23 -0.07 0.04 -0.13 -0.04 1.22 1.01 1hcwA21 VAL 3 H -0.19 0.28 0.13 -0.55 8.24 7.91 1hcwA21 VAL 3 HA 0.01 0.14 0.67 -0.75 4.13 4.19 1hcwA21 VAL 3 HB 0.01 -0.02 0.15 -0.04 2.12 2.22 1hcwA21 VAL 3 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.96 1hcwA21 VAL 3 HG23 0.14 0.03 -0.04 -0.04 0.95 1.04 1hcwA21 PRO 4 HA -0.05 -0.00 0.55 -0.51 4.44 4.43 1hcwA21 PRO 4 HB2 -0.02 0.01 0.09 -0.04 2.28 2.32 1hcwA21 PRO 4 HB3 -0.03 0.03 0.07 -0.04 2.02 2.05 1hcwA21 PRO 4 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1hcwA21 PRO 4 HG3 -0.02 0.04 0.09 -0.04 2.03 2.10 1hcwA21 PRO 4 HD2 -0.00 0.07 0.11 -0.04 3.68 3.82 1hcwA21 PRO 4 HD3 -0.01 0.23 0.09 -0.04 3.65 3.93 1hcwA21 SER 5 H -0.09 0.16 0.16 -0.55 8.46 8.13 1hcwA21 SER 5 HA -0.10 0.17 0.42 -0.75 4.49 4.23 1hcwA21 SER 5 HB2 -0.07 0.02 0.07 -0.04 3.95 3.92 1hcwA21 SER 5 HB3 -0.06 0.00 -0.07 -0.04 3.93 3.76 1hcwA21 THR 7 HA -0.18 0.13 -0.13 -0.75 4.39 3.46 1hcwA21 THR 7 HB 0.02 0.07 -0.06 -0.04 4.32 4.32 1hcwA21 THR 7 HG23 -0.02 -0.03 -0.07 -0.04 1.22 1.06 1hcwA21 PHE 8 H -0.15 0.07 -0.02 -0.55 8.34 7.69 1hcwA21 PHE 8 HA -0.02 0.15 0.53 -0.75 4.62 4.53 1hcwA21 PHE 8 HB2 0.12 -0.10 0.17 -0.04 3.15 3.30 1hcwA21 PHE 8 HB3 0.01 -0.03 0.12 -0.04 3.06 3.12 1hcwA21 PHE 8 HD2 -0.70 0.03 0.02 -0.04 7.28 6.60 1hcwA21 PHE 8 HE2 -0.19 0.01 -0.00 -0.04 7.38 7.15 1hcwA21 PHE 8 HZ -0.08 -0.00 -0.01 -0.04 7.32 7.18 1hcwA21 SER 9 H 0.31 0.13 0.15 -0.55 8.46 8.51 1hcwA21 SER 9 HA 0.15 0.18 0.65 -0.75 4.49 4.72 1hcwA21 SER 9 HB2 0.09 -0.09 0.14 -0.04 3.95 4.04 1hcwA21 SER 9 HB3 0.06 -0.01 0.04 -0.04 3.93 3.98 1hcwA21 ARG 10 H 0.06 0.20 0.04 -0.55 8.46 8.22 1hcwA21 ARG 10 HA -0.57 0.08 0.21 -0.75 4.34 3.31 1hcwA21 ARG 10 HB2 -0.02 -0.02 0.15 -0.04 1.90 1.97 1hcwA21 ARG 10 HB3 -0.12 0.03 0.02 -0.04 1.80 1.70 1hcwA21 ARG 10 HG2 -0.09 0.02 0.02 -0.04 1.67 1.58 1hcwA21 ARG 10 HG3 0.11 0.07 -0.00 -0.04 1.67 1.81 1hcwA21 ARG 10 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1hcwA21 ARG 10 HD3 0.04 0.04 0.00 -0.04 3.22 3.27 1hcwA21 SER 11 H -0.07 0.14 -0.04 -0.55 8.46 7.94 1hcwA21 SER 11 HA -0.14 0.15 0.85 -0.75 4.49 4.60 1hcwA21 SER 11 HB2 -0.07 0.05 0.11 -0.04 3.95 4.00 1hcwA21 SER 11 HB3 -0.10 0.03 -0.08 -0.04 3.93 3.74 1hcwA21 ASP 12 H -0.07 0.04 -0.03 -0.55 8.40 7.79 1hcwA21 ASP 12 HA -0.03 0.09 0.26 -0.75 4.63 4.20 1hcwA21 ASP 12 HB2 -0.02 0.18 0.12 -0.04 2.71 2.95 1hcwA21 ASP 12 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1hcwA21 GLU 13 H -0.02 0.21 0.14 -0.55 8.60 8.38 1hcwA21 GLU 13 HA -0.04 0.11 0.44 -0.75 4.29 4.04 1hcwA21 GLU 13 HB2 0.02 0.01 0.16 -0.04 2.09 2.24 1hcwA21 GLU 13 HB3 0.06 0.25 0.32 -0.04 1.99 2.58 1hcwA21 GLU 13 HG2 0.09 -0.16 0.12 -0.04 2.34 2.36 1hcwA21 GLU 13 HG3 -0.27 0.05 -0.02 -0.04 2.34 2.06 1hcwA21 LEU 14 H -0.01 0.20 0.13 -0.55 8.37 8.14 1hcwA21 LEU 14 HA -0.19 0.10 0.65 -0.75 4.35 4.15 1hcwA21 LEU 14 HB2 -0.08 0.03 0.15 -0.04 1.64 1.70 1hcwA21 LEU 14 HB3 0.09 0.03 0.08 -0.04 1.64 1.79 1hcwA21 LEU 14 HG -0.01 -0.03 0.03 -0.04 1.64 1.59 1hcwA21 LEU 14 HD13 -0.16 0.01 0.04 -0.04 0.93 0.78 1hcwA21 LEU 14 HD23 0.18 0.02 -0.01 -0.04 0.89 1.04 1hcwA21 ALA 15 H -0.05 0.05 -0.17 -0.55 8.40 7.68 1hcwA21 ALA 15 HA -0.02 0.09 0.58 -0.75 4.34 4.24 1hcwA21 ALA 15 HB3 -0.03 0.02 -0.00 -0.04 1.41 1.35 1hcwA21 LYS 16 H -0.04 0.27 -0.22 -0.55 8.42 7.88 1hcwA21 LYS 16 HA -0.02 0.04 0.62 -0.75 4.32 4.21 1hcwA21 LYS 16 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 1hcwA21 LYS 16 HB3 -0.03 0.11 0.31 -0.04 1.79 2.14 1hcwA21 LYS 16 HG2 -0.01 -0.05 0.01 -0.04 1.46 1.37 1hcwA21 LYS 16 HG3 -0.01 0.00 -0.08 -0.04 1.46 1.33 1hcwA21 LYS 16 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 1hcwA21 LYS 16 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.65 1hcwA21 LYS 16 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 1hcwA21 LYS 16 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1hcwA21 LEU 17 H -0.05 0.50 0.13 -0.55 8.37 8.40 1hcwA21 LEU 17 HA 0.02 0.00 0.45 -0.75 4.35 4.07 1hcwA21 LEU 17 HB2 -0.09 -0.01 0.21 -0.04 1.64 1.71 1hcwA21 LEU 17 HB3 0.00 0.04 0.06 -0.04 1.64 1.70 1hcwA21 LEU 17 HG -0.04 0.01 0.08 -0.04 1.64 1.64 1hcwA21 LEU 17 HD13 -0.16 -0.02 -0.07 -0.04 0.93 0.64 1hcwA21 LEU 17 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1hcwA21 LEU 18 H -0.02 0.55 -0.02 -0.55 8.37 8.34 1hcwA21 LEU 18 HA 0.02 0.19 0.27 -0.75 4.35 4.08 1hcwA21 LEU 18 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 1hcwA21 LEU 18 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.56 1hcwA21 LEU 18 HG 0.00 0.05 0.10 -0.04 1.64 1.75 1hcwA21 LEU 18 HD13 0.02 -0.02 -0.08 -0.04 0.93 0.80 1hcwA21 LEU 18 HD23 0.03 -0.00 0.05 -0.04 0.89 0.92 1hcwA21 ARG 19 H -0.01 0.18 -0.25 -0.55 8.46 7.83 1hcwA21 ARG 19 HA -0.02 0.06 0.55 -0.75 4.34 4.18 1hcwA21 ARG 19 HB2 -0.01 0.10 0.07 -0.04 1.90 2.01 1hcwA21 ARG 19 HB3 -0.02 -0.02 -0.01 -0.04 1.80 1.71 1hcwA21 ARG 19 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 1hcwA21 ARG 19 HG3 -0.01 -0.01 0.00 -0.04 1.67 1.61 1hcwA21 ARG 19 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1hcwA21 ARG 19 HD3 -0.01 0.05 0.03 -0.04 3.22 3.24 1hcwA21 LEU 20 H -0.01 0.21 -0.12 -0.55 8.37 7.91 1hcwA21 LEU 20 HA -0.11 0.04 0.66 -0.75 4.35 4.18 1hcwA21 LEU 20 HB2 0.05 0.09 0.18 -0.04 1.64 1.92 1hcwA21 LEU 20 HB3 0.03 -0.05 -0.02 -0.04 1.64 1.57 1hcwA21 LEU 20 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 1hcwA21 LEU 20 HD13 0.03 0.00 -0.01 -0.04 0.93 0.91 1hcwA21 LEU 20 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 1hcwA21 HIS 21 H 0.06 0.72 0.03 -0.55 8.41 8.67 1hcwA21 HIS 21 HA 0.00 0.06 0.66 -0.75 4.63 4.60 1hcwA21 HIS 21 HB2 0.01 -0.01 0.04 -0.04 3.26 3.26 1hcwA21 HIS 21 HB3 0.01 -0.03 -0.06 -0.04 3.20 3.07 1hcwA21 HIS 21 HD2 0.00 -0.04 -0.12 -0.04 6.97 6.77 1hcwA21 HIS 21 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 1hcwA21 ALA 22 H 0.05 0.21 -0.04 -0.55 8.40 8.07 1hcwA21 ALA 22 HA 0.05 0.07 0.65 -0.75 4.34 4.36 1hcwA21 ALA 22 HB3 0.02 0.06 0.08 -0.04 1.41 1.53 1hcwA21 GLY 23 H 0.05 0.21 -0.09 -0.55 8.43 8.05 1hcwA21 GLY 23 HA2 0.03 0.05 0.14 -0.51 4.01 3.72 1hcwA21 GLY 23 HA3 0.03 0.18 0.43 -0.51 4.01 4.14