============================================================================= 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 -3.940 -1.074 2.203 -99.200 -91.000 PHE 7 1.000 -2.042 1.356 -2.296 -99.200 -91.000 HIS 20 0.900 9.115 3.044 -6.065 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA22 TYR 1 HA 0.06 -0.03 0.22 -0.75 4.56 4.06 1hcwA22 TYR 1 HB2 0.16 0.19 -0.00 -0.04 3.06 3.37 1hcwA22 TYR 1 HB3 0.26 -0.19 0.02 -0.04 2.98 3.03 1hcwA22 TYR 1 HD2 0.10 -0.04 -0.45 -0.04 7.15 6.72 1hcwA22 TYR 1 HE2 -0.02 0.15 -0.08 -0.04 6.85 6.86 1hcwA22 THR 2 H 0.19 0.09 0.08 -0.55 8.28 8.10 1hcwA22 THR 2 HA 0.11 0.02 0.35 -0.75 4.39 4.12 1hcwA22 THR 2 HB 0.07 0.04 0.09 -0.04 4.32 4.48 1hcwA22 THR 2 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.10 1hcwA22 VAL 3 H 0.11 0.21 -0.08 -0.55 8.24 7.94 1hcwA22 VAL 3 HA 0.15 0.21 0.62 -0.75 4.13 4.35 1hcwA22 VAL 3 HB 0.16 -0.05 0.07 -0.04 2.12 2.26 1hcwA22 VAL 3 HG13 0.10 -0.00 -0.03 -0.04 0.97 1.00 1hcwA22 VAL 3 HG23 0.26 0.01 -0.15 -0.04 0.95 1.03 1hcwA22 PRO 4 HA 0.01 -0.01 0.51 -0.51 4.44 4.44 1hcwA22 PRO 4 HB2 0.02 0.01 0.10 -0.04 2.28 2.37 1hcwA22 PRO 4 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1hcwA22 PRO 4 HG2 0.03 0.03 0.07 -0.04 2.03 2.11 1hcwA22 PRO 4 HG3 0.03 0.04 0.09 -0.04 2.03 2.14 1hcwA22 PRO 4 HD2 0.05 0.10 0.10 -0.04 3.68 3.88 1hcwA22 PRO 4 HD3 0.06 0.19 0.06 -0.04 3.65 3.92 1hcwA22 SER 5 H -0.02 0.15 0.21 -0.55 8.46 8.25 1hcwA22 SER 5 HA -0.03 0.17 0.47 -0.75 4.49 4.35 1hcwA22 SER 5 HB2 -0.04 0.02 0.08 -0.04 3.95 3.98 1hcwA22 SER 5 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.82 1hcwA22 THR 7 HA 0.16 -0.28 0.31 -0.75 4.39 3.83 1hcwA22 THR 7 HB 0.06 0.15 0.02 -0.04 4.32 4.50 1hcwA22 THR 7 HG23 0.04 -0.02 0.06 -0.04 1.22 1.26 1hcwA22 PHE 8 H 0.45 0.09 -0.01 -0.55 8.34 8.32 1hcwA22 PHE 8 HA -0.00 0.13 0.64 -0.75 4.62 4.64 1hcwA22 PHE 8 HB2 -0.08 -0.04 0.08 -0.04 3.15 3.07 1hcwA22 PHE 8 HB3 -0.05 -0.08 0.09 -0.04 3.06 2.98 1hcwA22 PHE 8 HD2 -0.23 -0.00 -0.06 -0.04 7.28 6.94 1hcwA22 PHE 8 HE2 -0.19 0.01 -0.08 -0.04 7.38 7.08 1hcwA22 PHE 8 HZ -0.13 0.03 -0.07 -0.04 7.32 7.11 1hcwA22 SER 9 H 0.23 -0.04 0.01 -0.55 8.46 8.12 1hcwA22 SER 9 HA 0.11 0.18 0.53 -0.75 4.49 4.56 1hcwA22 SER 9 HB2 0.09 -0.13 0.15 -0.04 3.95 4.01 1hcwA22 SER 9 HB3 0.07 -0.01 0.16 -0.04 3.93 4.11 1hcwA22 ARG 10 H 0.10 -0.10 0.05 -0.55 8.46 7.96 1hcwA22 ARG 10 HA -0.01 0.28 0.64 -0.75 4.34 4.50 1hcwA22 ARG 10 HB2 0.03 -0.09 0.11 -0.04 1.90 1.91 1hcwA22 ARG 10 HB3 -0.01 0.01 0.13 -0.04 1.80 1.90 1hcwA22 ARG 10 HG2 0.00 0.16 -0.09 -0.04 1.67 1.70 1hcwA22 ARG 10 HG3 0.04 -0.04 -0.38 -0.04 1.67 1.25 1hcwA22 ARG 10 HD2 0.01 0.04 -0.04 -0.04 3.22 3.19 1hcwA22 ARG 10 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.12 1hcwA22 SER 11 H 0.01 0.09 0.18 -0.55 8.46 8.20 1hcwA22 SER 11 HA 0.03 0.27 0.68 -0.75 4.49 4.72 1hcwA22 SER 11 HB2 0.00 0.05 0.08 -0.04 3.95 4.05 1hcwA22 SER 11 HB3 -0.02 0.04 0.10 -0.04 3.93 4.01 1hcwA22 ASP 12 H 0.03 -0.00 0.06 -0.55 8.40 7.94 1hcwA22 ASP 12 HA 0.01 0.14 0.62 -0.75 4.63 4.65 1hcwA22 ASP 12 HB2 0.02 -0.07 0.12 -0.04 2.71 2.74 1hcwA22 ASP 12 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1hcwA22 GLU 13 H 0.04 -0.01 -0.20 -0.55 8.60 7.89 1hcwA22 GLU 13 HA -0.10 0.01 0.55 -0.75 4.29 4.00 1hcwA22 GLU 13 HB2 0.03 0.06 -0.02 -0.04 2.09 2.12 1hcwA22 GLU 13 HB3 -0.31 0.07 0.03 -0.04 1.99 1.74 1hcwA22 GLU 13 HG2 0.03 -0.05 0.01 -0.04 2.34 2.29 1hcwA22 GLU 13 HG3 0.08 -0.11 0.04 -0.04 2.34 2.32 1hcwA22 LEU 14 H -0.39 0.07 0.12 -0.55 8.37 7.62 1hcwA22 LEU 14 HA -0.35 0.01 0.38 -0.75 4.35 3.64 1hcwA22 LEU 14 HB2 -0.57 0.06 -0.09 -0.04 1.64 0.99 1hcwA22 LEU 14 HB3 -0.04 0.08 0.09 -0.04 1.64 1.73 1hcwA22 LEU 14 HG -0.19 -0.02 0.06 -0.04 1.64 1.44 1hcwA22 LEU 14 HD13 -0.71 -0.00 -0.04 -0.04 0.93 0.14 1hcwA22 LEU 14 HD23 0.03 0.02 -0.03 -0.04 0.89 0.88 1hcwA22 ALA 15 H -0.02 0.49 -0.42 -0.55 8.40 7.90 1hcwA22 ALA 15 HA -0.02 0.10 0.67 -0.75 4.34 4.33 1hcwA22 ALA 15 HB3 -0.00 0.05 0.07 -0.04 1.41 1.48 1hcwA22 LYS 16 H -0.04 0.38 0.01 -0.55 8.42 8.22 1hcwA22 LYS 16 HA -0.02 0.10 0.59 -0.75 4.32 4.24 1hcwA22 LYS 16 HB2 -0.02 0.07 0.11 -0.04 1.87 1.99 1hcwA22 LYS 16 HB3 -0.04 -0.07 0.18 -0.04 1.79 1.82 1hcwA22 LYS 16 HG2 -0.01 -0.04 -0.10 -0.04 1.46 1.27 1hcwA22 LYS 16 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.41 1hcwA22 LYS 16 HD2 0.00 0.02 -0.03 -0.04 1.69 1.63 1hcwA22 LYS 16 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1hcwA22 LYS 16 HE2 -0.00 -0.06 -0.14 -0.04 2.99 2.74 1hcwA22 LYS 16 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1hcwA22 LEU 17 H -0.11 -0.11 -0.06 -0.55 8.37 7.54 1hcwA22 LEU 17 HA -0.01 0.08 0.37 -0.75 4.35 4.03 1hcwA22 LEU 17 HB2 -0.24 -0.12 0.14 -0.04 1.64 1.37 1hcwA22 LEU 17 HB3 -0.06 0.15 0.03 -0.04 1.64 1.72 1hcwA22 LEU 17 HG -0.07 -0.09 0.03 -0.04 1.64 1.47 1hcwA22 LEU 17 HD13 -0.20 -0.03 0.04 -0.04 0.93 0.69 1hcwA22 LEU 17 HD23 0.04 0.03 -0.01 -0.04 0.89 0.92 1hcwA22 LEU 18 H -0.07 0.51 -0.15 -0.55 8.37 8.12 1hcwA22 LEU 18 HA -0.01 0.24 0.39 -0.75 4.35 4.21 1hcwA22 LEU 18 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 1hcwA22 LEU 18 HB3 -0.02 -0.05 0.01 -0.04 1.64 1.55 1hcwA22 LEU 18 HG -0.08 -0.11 0.10 -0.04 1.64 1.52 1hcwA22 LEU 18 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1hcwA22 LEU 18 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 1hcwA22 ARG 19 H -0.02 0.19 -0.27 -0.55 8.46 7.80 1hcwA22 ARG 19 HA -0.02 0.05 0.50 -0.75 4.34 4.12 1hcwA22 ARG 19 HB2 -0.02 0.11 0.07 -0.04 1.90 2.02 1hcwA22 ARG 19 HB3 -0.02 -0.03 -0.02 -0.04 1.80 1.69 1hcwA22 ARG 19 HG2 -0.02 -0.03 0.02 -0.04 1.67 1.60 1hcwA22 ARG 19 HG3 -0.02 0.02 0.03 -0.04 1.67 1.66 1hcwA22 ARG 19 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 1hcwA22 ARG 19 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 1hcwA22 LEU 20 H -0.02 0.21 -0.19 -0.55 8.37 7.82 1hcwA22 LEU 20 HA -0.11 0.05 0.63 -0.75 4.35 4.16 1hcwA22 LEU 20 HB2 0.04 0.05 0.12 -0.04 1.64 1.81 1hcwA22 LEU 20 HB3 0.04 -0.04 -0.04 -0.04 1.64 1.56 1hcwA22 LEU 20 HG -0.02 -0.00 -0.01 -0.04 1.64 1.56 1hcwA22 LEU 20 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.87 1hcwA22 LEU 20 HD23 -0.03 -0.01 0.01 -0.04 0.89 0.82 1hcwA22 HIS 21 H 0.05 0.71 -0.06 -0.55 8.41 8.57 1hcwA22 HIS 21 HA -0.00 0.02 0.69 -0.75 4.63 4.58 1hcwA22 HIS 21 HB2 0.00 0.02 0.07 -0.04 3.26 3.30 1hcwA22 HIS 21 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.10 1hcwA22 HIS 21 HD2 0.00 -0.04 -0.13 -0.04 6.97 6.75 1hcwA22 HIS 21 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.67 1hcwA22 ALA 22 H 0.03 0.08 0.07 -0.55 8.40 8.03 1hcwA22 ALA 22 HA 0.02 0.16 0.68 -0.75 4.34 4.44 1hcwA22 ALA 22 HB3 0.01 0.02 0.07 -0.04 1.41 1.46 1hcwA22 GLY 23 H 0.05 0.01 -0.06 -0.55 8.43 7.89 1hcwA22 GLY 23 HA2 0.04 0.03 0.12 -0.51 4.01 3.68 1hcwA22 GLY 23 HA3 0.03 0.20 0.38 -0.51 4.01 4.11