============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 -1.357 1.376 -7.648 -99.200 -91.000 HIS 18 0.900 -4.154 8.580 5.627 -99.200 -91.000 TYR 27 0.840 -1.861 -3.435 -4.911 -99.200 -91.000 TRP 30 1.040 -2.987 7.870 -0.290 -99.200 -91.000 TRP6 30 1.020 -0.778 8.448 0.438 -99.200 -91.000 PHE 34 1.000 -11.580 4.642 -2.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA10 GLU 1 HA 0.02 -0.12 0.20 -0.75 4.29 3.64 2a2vA10 GLU 1 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 2a2vA10 GLU 1 HB3 0.02 0.04 -0.04 -0.04 1.99 1.97 2a2vA10 GLU 1 HG2 0.01 0.00 0.00 -0.04 2.34 2.32 2a2vA10 GLU 1 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2a2vA10 CYS 2 H 0.02 0.01 0.04 -0.55 8.50 8.03 2a2vA10 CYS 2 HA 0.01 0.18 0.49 -0.75 4.58 4.50 2a2vA10 CYS 2 HB2 0.00 -0.01 -0.23 -0.04 2.97 2.70 2a2vA10 CYS 2 HB3 0.01 0.02 -0.02 -0.04 2.97 2.93 2a2vA10 ARG 3 H 0.02 0.08 0.05 -0.55 8.46 8.05 2a2vA10 ARG 3 HA 0.05 0.14 0.59 -0.75 4.34 4.36 2a2vA10 ARG 3 HB2 0.02 0.26 0.37 -0.04 1.90 2.51 2a2vA10 ARG 3 HB3 0.04 -0.14 0.04 -0.04 1.80 1.70 2a2vA10 ARG 3 HG2 0.04 0.11 -0.05 -0.04 1.67 1.73 2a2vA10 ARG 3 HG3 0.06 -0.11 0.04 -0.04 1.67 1.61 2a2vA10 ARG 3 HD2 0.03 0.03 -0.03 -0.04 3.22 3.22 2a2vA10 ARG 3 HD3 0.03 -0.02 -0.18 -0.04 3.22 3.02 2a2vA10 LYS 4 H 0.07 0.16 0.11 -0.55 8.42 8.21 2a2vA10 LYS 4 HA 0.18 0.13 0.64 -0.75 4.32 4.52 2a2vA10 LYS 4 HB2 0.07 0.07 0.06 -0.04 1.87 2.02 2a2vA10 LYS 4 HB3 0.06 -0.08 0.14 -0.04 1.79 1.87 2a2vA10 LYS 4 HG2 0.11 -0.02 -0.05 -0.04 1.46 1.46 2a2vA10 LYS 4 HG3 0.07 0.09 -0.14 -0.04 1.46 1.43 2a2vA10 LYS 4 HD2 0.03 0.04 0.00 -0.04 1.69 1.72 2a2vA10 LYS 4 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2a2vA10 LYS 4 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2a2vA10 LYS 4 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 2a2vA10 MET 5 H 0.07 0.11 0.09 -0.55 8.47 8.19 2a2vA10 MET 5 HA -0.12 0.01 0.38 -0.75 4.52 4.04 2a2vA10 MET 5 HB2 -0.07 -0.01 0.18 -0.04 2.15 2.21 2a2vA10 MET 5 HB3 -0.30 0.07 0.01 -0.04 2.03 1.77 2a2vA10 MET 5 HG2 -0.36 0.01 0.11 -0.04 2.63 2.35 2a2vA10 MET 5 HG3 0.10 -0.05 0.08 -0.04 2.56 2.65 2a2vA10 MET 5 HE3 -0.06 0.01 0.04 -0.04 2.10 2.04 2a2vA10 PHE 6 H -0.25 0.49 0.31 -0.55 8.34 8.34 2a2vA10 PHE 6 HA 0.10 -0.07 0.33 -0.75 4.62 4.22 2a2vA10 PHE 6 HB2 0.00 0.22 -0.02 -0.04 3.15 3.32 2a2vA10 PHE 6 HB3 -0.07 -0.00 0.15 -0.04 3.06 3.10 2a2vA10 PHE 6 HD2 -0.21 0.02 -0.06 -0.04 7.28 6.99 2a2vA10 PHE 6 HE2 -0.04 -0.00 -0.01 -0.04 7.38 7.29 2a2vA10 PHE 6 HZ 0.04 0.01 0.01 -0.04 7.32 7.34 2a2vA10 GLY 7 H 0.17 -0.02 -0.02 -0.55 8.43 8.01 2a2vA10 GLY 7 HA2 0.11 0.20 0.70 -0.51 4.01 4.51 2a2vA10 GLY 7 HA3 0.09 -0.05 0.28 -0.51 4.01 3.82 2a2vA10 GLY 8 H 0.14 -0.25 0.07 -0.55 8.43 7.84 2a2vA10 GLY 8 HA2 0.14 0.20 0.56 -0.51 4.01 4.40 2a2vA10 GLY 8 HA3 0.09 0.25 0.91 -0.51 4.01 4.75 2a2vA10 CYS 9 H 0.07 0.37 -0.08 -0.55 8.50 8.31 2a2vA10 CYS 9 HA 0.02 0.22 0.65 -0.75 4.58 4.71 2a2vA10 CYS 9 HB2 -0.01 -0.07 -0.03 -0.04 2.97 2.82 2a2vA10 CYS 9 HB3 0.02 0.16 -0.32 -0.04 2.97 2.78 2a2vA10 SER 10 H -0.01 0.05 0.10 -0.55 8.46 8.05 2a2vA10 SER 10 HA -0.01 0.27 0.86 -0.75 4.49 4.86 2a2vA10 SER 10 HB2 0.00 0.04 -0.09 -0.04 3.95 3.86 2a2vA10 SER 10 HB3 -0.01 -0.09 0.11 -0.04 3.93 3.90 2a2vA10 VAL 11 H -0.02 0.03 0.12 -0.55 8.24 7.83 2a2vA10 VAL 11 HA -0.03 0.30 0.83 -0.75 4.13 4.46 2a2vA10 VAL 11 HB -0.03 -0.01 -0.02 -0.04 2.12 2.02 2a2vA10 VAL 11 HG13 -0.03 -0.01 0.08 -0.04 0.97 0.97 2a2vA10 VAL 11 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.81 2a2vA10 ASP 12 H -0.05 0.24 0.14 -0.55 8.40 8.19 2a2vA10 ASP 12 HA -0.07 -0.22 0.49 -0.75 4.63 4.07 2a2vA10 ASP 12 HB2 -0.05 0.01 0.18 -0.04 2.71 2.80 2a2vA10 ASP 12 HB3 -0.07 0.08 0.04 -0.04 2.70 2.70 2a2vA10 SER 13 H -0.04 0.01 -0.41 -0.55 8.46 7.47 2a2vA10 SER 13 HA -0.06 0.19 0.59 -0.75 4.49 4.46 2a2vA10 SER 13 HB2 -0.04 -0.07 0.07 -0.04 3.95 3.87 2a2vA10 SER 13 HB3 -0.03 0.03 0.13 -0.04 3.93 4.01 2a2vA10 ASP 14 H -0.05 0.29 -0.68 -0.55 8.40 7.42 2a2vA10 ASP 14 HA -0.02 0.22 0.83 -0.75 4.63 4.91 2a2vA10 ASP 14 HB2 -0.02 0.26 0.08 -0.04 2.71 2.98 2a2vA10 ASP 14 HB3 -0.01 0.01 0.20 -0.04 2.70 2.87 2a2vA10 CYS 15 H -0.05 0.23 0.03 -0.55 8.50 8.16 2a2vA10 CYS 15 HA -0.01 0.02 0.88 -0.75 4.58 4.72 2a2vA10 CYS 15 HB2 -0.08 0.29 -0.02 -0.04 2.97 3.13 2a2vA10 CYS 15 HB3 -0.02 -0.03 0.02 -0.04 2.97 2.89 2a2vA10 CYS 16 H -0.01 0.40 0.16 -0.55 8.50 8.50 2a2vA10 CYS 16 HA -0.05 0.08 0.48 -0.75 4.58 4.34 2a2vA10 CYS 16 HB2 0.09 0.31 0.09 -0.04 2.97 3.42 2a2vA10 CYS 16 HB3 0.03 0.06 0.06 -0.04 2.97 3.07 2a2vA10 ALA 17 H -0.14 0.08 0.12 -0.55 8.40 7.92 2a2vA10 ALA 17 HA -0.36 0.08 0.44 -0.75 4.34 3.75 2a2vA10 ALA 17 HB3 -0.32 0.02 0.09 -0.04 1.41 1.15 2a2vA10 HIS 18 H -0.64 0.17 0.13 -0.55 8.41 7.52 2a2vA10 HIS 18 HA -0.42 0.08 0.23 -0.75 4.63 3.77 2a2vA10 HIS 18 HB2 -1.58 0.27 -0.16 -0.04 3.26 1.75 2a2vA10 HIS 18 HB3 -0.88 -0.16 0.10 -0.04 3.20 2.22 2a2vA10 HIS 18 HD2 -0.05 0.02 -0.14 -0.04 6.97 6.75 2a2vA10 HIS 18 HE1 -0.08 0.05 0.02 -0.04 7.75 7.69 2a2vA10 LEU 19 H -0.40 0.26 -0.53 -0.55 8.37 7.16 2a2vA10 LEU 19 HA -0.25 0.18 0.56 -0.75 4.35 4.08 2a2vA10 LEU 19 HB2 -0.25 0.32 -0.25 -0.04 1.64 1.42 2a2vA10 LEU 19 HB3 -0.10 -0.12 -0.19 -0.04 1.64 1.18 2a2vA10 LEU 19 HG -0.39 0.07 -0.48 -0.04 1.64 0.80 2a2vA10 LEU 19 HD13 0.17 -0.00 -0.12 -0.04 0.93 0.93 2a2vA10 LEU 19 HD23 0.10 -0.03 -0.54 -0.04 0.89 0.39 2a2vA10 GLY 20 H -0.14 0.53 0.11 -0.55 8.43 8.38 2a2vA10 GLY 20 HA2 -0.11 0.15 0.83 -0.51 4.01 4.37 2a2vA10 GLY 20 HA3 -0.11 0.07 0.26 -0.51 4.01 3.72 2a2vA10 CYS 21 H -0.09 0.09 -0.01 -0.55 8.50 7.94 2a2vA10 CYS 21 HA -0.13 0.08 0.11 -0.75 4.58 3.89 2a2vA10 CYS 21 HB2 -0.06 0.12 -0.52 -0.04 2.97 2.46 2a2vA10 CYS 21 HB3 -0.07 0.02 -0.47 -0.04 2.97 2.41 2a2vA10 LYS 22 H -0.45 0.72 0.30 -0.55 8.42 8.43 2a2vA10 LYS 22 HA -0.21 0.08 0.38 -0.75 4.32 3.81 2a2vA10 LYS 22 HB2 -1.31 0.11 0.12 -0.04 1.87 0.75 2a2vA10 LYS 22 HB3 -0.82 -0.25 0.10 -0.04 1.79 0.78 2a2vA10 LYS 22 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.40 2a2vA10 LYS 22 HG3 -0.10 -0.21 -0.17 -0.04 1.46 0.95 2a2vA10 LYS 22 HD2 -0.04 -0.00 0.04 -0.04 1.69 1.65 2a2vA10 LYS 22 HD3 -0.14 0.07 0.02 -0.04 1.68 1.59 2a2vA10 LYS 22 HE2 0.22 0.02 -0.01 -0.04 2.99 3.19 2a2vA10 LYS 22 HE3 0.23 -0.03 -0.01 -0.04 2.99 3.14 2a2vA10 PRO 23 HA -0.04 0.18 0.35 -0.51 4.44 4.42 2a2vA10 PRO 23 HB2 -0.02 0.04 -0.01 -0.04 2.28 2.25 2a2vA10 PRO 23 HB3 -0.03 0.03 0.09 -0.04 2.02 2.07 2a2vA10 PRO 23 HG2 -0.02 -0.06 0.12 -0.04 2.03 2.03 2a2vA10 PRO 23 HG3 -0.03 0.05 0.08 -0.04 2.03 2.09 2a2vA10 PRO 23 HD2 -0.07 -0.00 0.21 -0.04 3.68 3.78 2a2vA10 PRO 23 HD3 -0.08 0.29 0.22 -0.04 3.65 4.04 2a2vA10 THR 24 H -0.02 0.04 -0.06 -0.55 8.28 7.69 2a2vA10 THR 24 HA 0.02 0.06 0.37 -0.75 4.39 4.08 2a2vA10 THR 24 HB 0.06 0.03 -0.04 -0.04 4.32 4.32 2a2vA10 THR 24 HG23 0.03 0.00 0.04 -0.04 1.22 1.25 2a2vA10 LEU 25 H 0.03 -0.11 -0.37 -0.55 8.37 7.37 2a2vA10 LEU 25 HA 0.08 0.20 0.70 -0.75 4.35 4.57 2a2vA10 LEU 25 HB2 0.35 -0.07 0.07 -0.04 1.64 1.95 2a2vA10 LEU 25 HB3 0.31 -0.08 0.12 -0.04 1.64 1.95 2a2vA10 LEU 25 HG 0.11 0.12 -0.14 -0.04 1.64 1.68 2a2vA10 LEU 25 HD13 0.20 -0.02 -0.09 -0.04 0.93 0.97 2a2vA10 LEU 25 HD23 0.11 0.01 -0.03 -0.04 0.89 0.93 2a2vA10 LYS 26 H 0.27 -0.02 -0.01 -0.55 8.42 8.11 2a2vA10 LYS 26 HA -0.02 0.28 0.45 -0.75 4.32 4.28 2a2vA10 LYS 26 HB2 0.07 -0.11 -0.32 -0.04 1.87 1.47 2a2vA10 LYS 26 HB3 0.07 -0.06 0.25 -0.04 1.79 2.00 2a2vA10 LYS 26 HG2 0.01 0.14 0.29 -0.04 1.46 1.86 2a2vA10 LYS 26 HG3 0.03 -0.03 0.01 -0.04 1.46 1.42 2a2vA10 LYS 26 HD2 0.03 -0.10 0.08 -0.04 1.69 1.66 2a2vA10 LYS 26 HD3 0.01 0.05 0.22 -0.04 1.68 1.92 2a2vA10 LYS 26 HE2 0.01 -0.08 0.00 -0.04 2.99 2.89 2a2vA10 LYS 26 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 2a2vA10 TYR 27 H -0.34 0.21 0.17 -0.55 8.29 7.78 2a2vA10 TYR 27 HA 0.07 0.01 0.81 -0.75 4.56 4.69 2a2vA10 TYR 27 HB2 0.19 -0.06 0.03 -0.04 3.06 3.18 2a2vA10 TYR 27 HB3 0.11 0.14 -0.26 -0.04 2.98 2.93 2a2vA10 TYR 27 HD2 0.14 0.02 -0.27 -0.04 7.15 7.00 2a2vA10 TYR 27 HE2 0.18 0.01 -0.07 -0.04 6.85 6.93 2a2vA10 CYS 28 H 0.20 -0.07 0.12 -0.55 8.50 8.21 2a2vA10 CYS 28 HA -0.04 0.16 0.17 -0.75 4.58 4.12 2a2vA10 CYS 28 HB2 0.07 0.13 -0.01 -0.04 2.97 3.12 2a2vA10 CYS 28 HB3 0.00 0.05 -0.25 -0.04 2.97 2.73 2a2vA10 ALA 29 H -0.06 0.52 0.08 -0.55 8.40 8.39 2a2vA10 ALA 29 HA 0.02 0.08 0.91 -0.75 4.34 4.59 2a2vA10 ALA 29 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 2a2vA10 TRP 30 H 0.09 0.09 0.10 -0.55 7.97 7.70 2a2vA10 TRP 30 HA -0.07 0.38 0.58 -0.75 4.62 4.76 2a2vA10 TRP 30 HB2 -0.12 -0.06 0.11 -0.04 3.23 3.12 2a2vA10 TRP 30 HB3 -0.10 -0.02 0.20 -0.04 3.23 3.26 2a2vA10 TRP 30 HD1 -0.10 -0.16 -0.19 -0.04 7.22 6.72 2a2vA10 TRP 30 HE1 -0.08 -0.04 -0.01 -0.04 10.20 10.04 2a2vA10 TRP 30 HE3 -0.05 -0.10 -0.10 -0.04 7.59 7.31 2a2vA10 TRP 30 HZ2 0.08 -0.03 -0.05 -0.04 7.44 7.40 2a2vA10 TRP 30 HZ3 -0.01 -0.04 -0.03 -0.04 7.13 7.00 2a2vA10 TRP 30 HH2 0.03 -0.05 -0.02 -0.04 7.19 7.11 2a2vA10 ASP 31 H -0.32 0.65 0.29 -0.55 8.40 8.47 2a2vA10 ASP 31 HA -0.38 0.06 0.78 -0.75 4.63 4.34 2a2vA10 ASP 31 HB2 -0.19 0.04 -0.04 -0.04 2.71 2.48 2a2vA10 ASP 31 HB3 -0.27 0.05 0.18 -0.04 2.70 2.61 2a2vA10 GLY 32 H 0.02 0.10 -0.03 -0.55 8.43 7.97 2a2vA10 GLY 32 HA2 -0.35 0.12 0.56 -0.51 4.01 3.83 2a2vA10 GLY 32 HA3 -0.36 -0.02 0.30 -0.51 4.01 3.42 2a2vA10 THR 33 H -0.05 -0.04 -0.09 -0.55 8.28 7.55 2a2vA10 THR 33 HA 0.00 0.10 0.49 -0.75 4.39 4.23 2a2vA10 THR 33 HB 0.17 0.04 0.01 -0.04 4.32 4.49 2a2vA10 THR 33 HG23 0.06 0.00 -0.01 -0.04 1.22 1.23 2a2vA10 PHE 34 H -0.13 -0.00 -0.09 -0.55 8.34 7.56 2a2vA10 PHE 34 HA 0.01 0.26 0.59 -0.75 4.62 4.73 2a2vA10 PHE 34 HB2 0.02 0.04 0.03 -0.04 3.15 3.20 2a2vA10 PHE 34 HB3 0.02 -0.01 -0.05 -0.04 3.06 2.98 2a2vA10 PHE 34 HD2 0.03 -0.01 0.02 -0.04 7.28 7.29 2a2vA10 PHE 34 HE2 0.06 0.01 0.02 -0.04 7.38 7.42 2a2vA10 PHE 34 HZ 0.07 0.01 0.02 -0.04 7.32 7.39