============================================================================= 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 -4.702 -2.264 2.577 -99.200 -91.000 PHE 7 1.000 -2.281 1.081 -0.273 -99.200 -91.000 HIS 20 0.900 10.354 2.176 -6.024 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1hcwA26 TYR 1 HA 0.07 -0.04 0.16 -0.75 4.56 4.01 1hcwA26 TYR 1 HB2 0.09 0.24 0.03 -0.04 3.06 3.38 1hcwA26 TYR 1 HB3 0.20 -0.20 0.03 -0.04 2.98 2.97 1hcwA26 TYR 1 HD2 0.11 -0.05 -0.23 -0.04 7.15 6.93 1hcwA26 TYR 1 HE2 -0.08 -0.10 0.01 -0.04 6.85 6.65 1hcwA26 THR 2 H 0.16 0.07 0.09 -0.55 8.28 8.05 1hcwA26 THR 2 HA 0.04 0.13 0.23 -0.75 4.39 4.04 1hcwA26 THR 2 HB 0.04 0.02 -0.05 -0.04 4.32 4.28 1hcwA26 THR 2 HG23 0.03 0.02 0.03 -0.04 1.22 1.25 1hcwA26 VAL 3 H -0.05 0.34 0.06 -0.55 8.24 8.04 1hcwA26 VAL 3 HA 0.05 0.09 0.46 -0.75 4.13 3.99 1hcwA26 VAL 3 HB 0.12 -0.01 0.11 -0.04 2.12 2.29 1hcwA26 VAL 3 HG13 0.07 -0.01 -0.02 -0.04 0.97 0.97 1hcwA26 VAL 3 HG23 0.19 0.01 -0.12 -0.04 0.95 0.98 1hcwA26 PRO 4 HA -0.05 0.03 0.48 -0.51 4.44 4.38 1hcwA26 PRO 4 HB2 -0.02 0.02 0.10 -0.04 2.28 2.34 1hcwA26 PRO 4 HB3 -0.02 0.03 0.00 -0.04 2.02 1.99 1hcwA26 PRO 4 HG2 -0.00 0.03 0.06 -0.04 2.03 2.08 1hcwA26 PRO 4 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1hcwA26 PRO 4 HD2 0.01 0.11 0.12 -0.04 3.68 3.87 1hcwA26 PRO 4 HD3 0.01 0.11 0.10 -0.04 3.65 3.83 1hcwA26 SER 5 H -0.07 0.11 0.12 -0.55 8.46 8.07 1hcwA26 SER 5 HA -0.08 0.19 0.60 -0.75 4.49 4.45 1hcwA26 SER 5 HB2 -0.07 0.03 0.09 -0.04 3.95 3.97 1hcwA26 SER 5 HB3 -0.05 -0.02 0.05 -0.04 3.93 3.86 1hcwA26 THR 7 HA 0.06 0.00 -0.16 -0.75 4.39 3.54 1hcwA26 THR 7 HB -0.02 -0.02 0.08 -0.04 4.32 4.31 1hcwA26 THR 7 HG23 0.05 0.01 -0.07 -0.04 1.22 1.17 1hcwA26 PHE 8 H 0.32 0.18 0.06 -0.55 8.34 8.35 1hcwA26 PHE 8 HA -0.01 0.12 0.38 -0.75 4.62 4.36 1hcwA26 PHE 8 HB2 -0.12 -0.27 0.16 -0.04 3.15 2.87 1hcwA26 PHE 8 HB3 -0.06 -0.08 0.04 -0.04 3.06 2.92 1hcwA26 PHE 8 HD2 -0.42 0.11 -0.01 -0.04 7.28 6.92 1hcwA26 PHE 8 HE2 -0.24 0.03 -0.05 -0.04 7.38 7.08 1hcwA26 PHE 8 HZ -0.15 0.01 -0.03 -0.04 7.32 7.11 1hcwA26 SER 9 H 0.42 -0.17 -0.01 -0.55 8.46 8.15 1hcwA26 SER 9 HA 0.13 0.23 0.47 -0.75 4.49 4.57 1hcwA26 SER 9 HB2 0.10 0.13 -0.00 -0.04 3.95 4.14 1hcwA26 SER 9 HB3 0.10 -0.24 0.16 -0.04 3.93 3.91 1hcwA26 ARG 10 H 0.10 0.02 0.03 -0.55 8.46 8.06 1hcwA26 ARG 10 HA -0.19 0.14 0.74 -0.75 4.34 4.28 1hcwA26 ARG 10 HB2 -0.07 0.05 0.06 -0.04 1.90 1.89 1hcwA26 ARG 10 HB3 -0.01 0.14 -0.30 -0.04 1.80 1.59 1hcwA26 ARG 10 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 1hcwA26 ARG 10 HG3 -0.02 0.02 0.08 -0.04 1.67 1.71 1hcwA26 ARG 10 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 1hcwA26 ARG 10 HD3 -0.00 0.03 -0.04 -0.04 3.22 3.17 1hcwA26 SER 11 H -0.54 0.20 0.09 -0.55 8.46 7.66 1hcwA26 SER 11 HA 0.10 -0.09 0.32 -0.75 4.49 4.07 1hcwA26 SER 11 HB2 -0.22 0.03 0.09 -0.04 3.95 3.81 1hcwA26 SER 11 HB3 -0.10 0.10 0.01 -0.04 3.93 3.91 1hcwA26 ASP 12 H 0.10 -0.23 -0.11 -0.55 8.40 7.61 1hcwA26 ASP 12 HA 0.01 0.19 0.56 -0.75 4.63 4.63 1hcwA26 ASP 12 HB2 0.01 0.20 -0.08 -0.04 2.71 2.80 1hcwA26 ASP 12 HB3 0.03 -0.08 0.03 -0.04 2.70 2.63 1hcwA26 GLU 13 H 0.06 0.00 0.11 -0.55 8.60 8.22 1hcwA26 GLU 13 HA -0.01 0.15 0.50 -0.75 4.29 4.18 1hcwA26 GLU 13 HB2 0.03 -0.17 0.13 -0.04 2.09 2.04 1hcwA26 GLU 13 HB3 0.07 0.17 0.02 -0.04 1.99 2.20 1hcwA26 GLU 13 HG2 0.08 -0.10 0.06 -0.04 2.34 2.34 1hcwA26 GLU 13 HG3 0.14 0.10 -0.14 -0.04 2.34 2.40 1hcwA26 LEU 14 H -0.31 -0.03 -0.06 -0.55 8.37 7.43 1hcwA26 LEU 14 HA -0.70 0.16 0.49 -0.75 4.35 3.53 1hcwA26 LEU 14 HB2 -1.47 0.01 0.08 -0.04 1.64 0.22 1hcwA26 LEU 14 HB3 -0.23 -0.08 0.06 -0.04 1.64 1.35 1hcwA26 LEU 14 HG -0.48 0.05 0.01 -0.04 1.64 1.18 1hcwA26 LEU 14 HD13 -0.25 0.02 -0.03 -0.04 0.93 0.63 1hcwA26 LEU 14 HD23 -0.08 0.01 -0.18 -0.04 0.89 0.60 1hcwA26 ALA 15 H -0.08 0.03 -0.23 -0.55 8.40 7.57 1hcwA26 ALA 15 HA -0.05 0.09 0.57 -0.75 4.34 4.20 1hcwA26 ALA 15 HB3 -0.02 0.03 -0.01 -0.04 1.41 1.37 1hcwA26 LYS 16 H -0.04 0.36 -0.15 -0.55 8.42 8.03 1hcwA26 LYS 16 HA -0.01 0.06 0.58 -0.75 4.32 4.21 1hcwA26 LYS 16 HB2 -0.00 0.08 0.10 -0.04 1.87 2.01 1hcwA26 LYS 16 HB3 -0.00 -0.06 0.21 -0.04 1.79 1.90 1hcwA26 LYS 16 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.37 1hcwA26 LYS 16 HG3 0.02 0.02 -0.09 -0.04 1.46 1.37 1hcwA26 LYS 16 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 1hcwA26 LYS 16 HD3 0.01 0.01 0.03 -0.04 1.68 1.68 1hcwA26 LYS 16 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1hcwA26 LYS 16 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1hcwA26 LEU 17 H -0.02 0.59 0.08 -0.55 8.37 8.48 1hcwA26 LEU 17 HA 0.06 0.02 0.46 -0.75 4.35 4.14 1hcwA26 LEU 17 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 1hcwA26 LEU 17 HB3 0.08 0.04 0.02 -0.04 1.64 1.74 1hcwA26 LEU 17 HG 0.06 -0.03 0.02 -0.04 1.64 1.65 1hcwA26 LEU 17 HD13 0.05 -0.05 0.05 -0.04 0.93 0.95 1hcwA26 LEU 17 HD23 0.10 0.00 -0.01 -0.04 0.89 0.94 1hcwA26 LEU 18 H -0.03 0.46 -0.03 -0.55 8.37 8.22 1hcwA26 LEU 18 HA 0.03 0.26 0.50 -0.75 4.35 4.39 1hcwA26 LEU 18 HB2 -0.03 0.09 0.13 -0.04 1.64 1.78 1hcwA26 LEU 18 HB3 -0.00 -0.04 0.00 -0.04 1.64 1.55 1hcwA26 LEU 18 HG 0.02 -0.04 0.05 -0.04 1.64 1.62 1hcwA26 LEU 18 HD13 -0.04 -0.02 0.00 -0.04 0.93 0.83 1hcwA26 LEU 18 HD23 0.04 0.02 0.06 -0.04 0.89 0.96 1hcwA26 ARG 19 H -0.01 0.23 -0.21 -0.55 8.46 7.92 1hcwA26 ARG 19 HA -0.02 0.04 0.53 -0.75 4.34 4.14 1hcwA26 ARG 19 HB2 -0.01 0.24 0.14 -0.04 1.90 2.22 1hcwA26 ARG 19 HB3 -0.02 -0.05 0.00 -0.04 1.80 1.69 1hcwA26 ARG 19 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.60 1hcwA26 ARG 19 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.61 1hcwA26 ARG 19 HD2 -0.01 0.08 0.02 -0.04 3.22 3.26 1hcwA26 ARG 19 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 1hcwA26 LEU 20 H 0.00 0.35 -0.21 -0.55 8.37 7.97 1hcwA26 LEU 20 HA -0.10 0.02 0.63 -0.75 4.35 4.16 1hcwA26 LEU 20 HB2 0.06 0.11 0.17 -0.04 1.64 1.95 1hcwA26 LEU 20 HB3 0.07 -0.07 -0.03 -0.04 1.64 1.57 1hcwA26 LEU 20 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 1hcwA26 LEU 20 HD13 0.04 -0.00 -0.06 -0.04 0.93 0.87 1hcwA26 LEU 20 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.83 1hcwA26 HIS 21 H 0.08 0.71 -0.09 -0.55 8.41 8.56 1hcwA26 HIS 21 HA 0.00 0.01 0.70 -0.75 4.63 4.58 1hcwA26 HIS 21 HB2 0.01 0.05 0.08 -0.04 3.26 3.37 1hcwA26 HIS 21 HB3 0.01 -0.08 -0.01 -0.04 3.20 3.07 1hcwA26 HIS 21 HD2 0.01 -0.02 -0.13 -0.04 6.97 6.78 1hcwA26 HIS 21 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 1hcwA26 ALA 22 H 0.04 0.09 0.07 -0.55 8.40 8.05 1hcwA26 ALA 22 HA 0.04 0.18 0.69 -0.75 4.34 4.49 1hcwA26 ALA 22 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 1hcwA26 GLY 23 H 0.05 0.05 -0.05 -0.55 8.43 7.93 1hcwA26 GLY 23 HA2 0.03 0.14 0.17 -0.51 4.01 3.84 1hcwA26 GLY 23 HA3 0.02 0.09 0.20 -0.51 4.01 3.81