============================================================================= 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 -0.678 2.006 -8.183 -99.200 -91.000 HIS 18 0.900 -3.117 9.171 5.002 -99.200 -91.000 TYR 27 0.840 -2.324 -3.421 -4.752 -99.200 -91.000 TRP 30 1.040 -3.413 7.403 -1.176 -99.200 -91.000 TRP6 30 1.020 -1.740 8.309 0.281 -99.200 -91.000 PHE 34 1.000 -10.892 5.481 -2.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA15 GLU 1 HA 0.01 -0.09 0.15 -0.75 4.29 3.60 2a2vA15 GLU 1 HB2 0.01 -0.03 0.03 -0.04 2.09 2.06 2a2vA15 GLU 1 HB3 0.01 0.08 -0.08 -0.04 1.99 1.96 2a2vA15 GLU 1 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2a2vA15 GLU 1 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 2a2vA15 CYS 2 H 0.01 0.00 0.05 -0.55 8.50 8.02 2a2vA15 CYS 2 HA 0.01 0.09 0.34 -0.75 4.58 4.27 2a2vA15 CYS 2 HB2 0.02 -0.00 -0.19 -0.04 2.97 2.76 2a2vA15 CYS 2 HB3 0.01 -0.01 0.02 -0.04 2.97 2.95 2a2vA15 ARG 3 H 0.03 0.11 0.13 -0.55 8.46 8.17 2a2vA15 ARG 3 HA 0.04 0.14 0.53 -0.75 4.34 4.29 2a2vA15 ARG 3 HB2 0.03 0.31 0.36 -0.04 1.90 2.56 2a2vA15 ARG 3 HB3 0.05 -0.02 0.08 -0.04 1.80 1.87 2a2vA15 ARG 3 HG2 0.05 -0.10 0.11 -0.04 1.67 1.70 2a2vA15 ARG 3 HG3 0.04 0.05 0.05 -0.04 1.67 1.76 2a2vA15 ARG 3 HD2 0.04 0.09 -0.05 -0.04 3.22 3.26 2a2vA15 ARG 3 HD3 0.05 -0.10 -0.06 -0.04 3.22 3.07 2a2vA15 LYS 4 H 0.07 0.16 0.12 -0.55 8.42 8.22 2a2vA15 LYS 4 HA 0.12 0.15 0.80 -0.75 4.32 4.64 2a2vA15 LYS 4 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 2a2vA15 LYS 4 HB3 0.03 0.02 0.13 -0.04 1.79 1.93 2a2vA15 LYS 4 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.38 2a2vA15 LYS 4 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 2a2vA15 LYS 4 HD2 0.03 0.03 -0.29 -0.04 1.69 1.42 2a2vA15 LYS 4 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 2a2vA15 LYS 4 HE2 0.08 0.03 -0.08 -0.04 2.99 2.98 2a2vA15 LYS 4 HE3 0.04 0.05 -0.12 -0.04 2.99 2.91 2a2vA15 MET 5 H 0.03 0.09 0.12 -0.55 8.47 8.16 2a2vA15 MET 5 HA 0.03 0.04 0.40 -0.75 4.52 4.24 2a2vA15 MET 5 HB2 -0.09 -0.01 0.18 -0.04 2.15 2.20 2a2vA15 MET 5 HB3 0.07 0.05 0.05 -0.04 2.03 2.16 2a2vA15 MET 5 HG2 -1.19 0.05 0.10 -0.04 2.63 1.56 2a2vA15 MET 5 HG3 -0.11 -0.22 0.23 -0.04 2.56 2.42 2a2vA15 MET 5 HE3 -0.01 0.02 0.09 -0.04 2.10 2.16 2a2vA15 PHE 6 H -0.21 0.37 0.28 -0.55 8.34 8.23 2a2vA15 PHE 6 HA 0.28 -0.01 0.28 -0.75 4.62 4.41 2a2vA15 PHE 6 HB2 0.06 0.27 -0.06 -0.04 3.15 3.38 2a2vA15 PHE 6 HB3 0.05 -0.02 0.18 -0.04 3.06 3.23 2a2vA15 PHE 6 HD2 0.00 0.04 -0.12 -0.04 7.28 7.16 2a2vA15 PHE 6 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 2a2vA15 PHE 6 HZ 0.06 0.00 0.00 -0.04 7.32 7.34 2a2vA15 GLY 7 H 0.15 0.13 -0.25 -0.55 8.43 7.91 2a2vA15 GLY 7 HA2 0.12 0.10 0.65 -0.51 4.01 4.37 2a2vA15 GLY 7 HA3 0.10 0.04 0.29 -0.51 4.01 3.93 2a2vA15 GLY 8 H 0.11 0.17 0.21 -0.55 8.43 8.37 2a2vA15 GLY 8 HA2 0.14 0.20 0.61 -0.51 4.01 4.45 2a2vA15 GLY 8 HA3 0.09 -0.01 0.40 -0.51 4.01 3.98 2a2vA15 CYS 9 H 0.07 0.62 0.20 -0.55 8.50 8.84 2a2vA15 CYS 9 HA 0.03 0.09 0.53 -0.75 4.58 4.48 2a2vA15 CYS 9 HB2 0.01 -0.15 -0.00 -0.04 2.97 2.79 2a2vA15 CYS 9 HB3 0.03 0.17 -0.30 -0.04 2.97 2.83 2a2vA15 SER 10 H 0.01 0.07 0.06 -0.55 8.46 8.05 2a2vA15 SER 10 HA 0.01 0.23 0.82 -0.75 4.49 4.80 2a2vA15 SER 10 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 2a2vA15 SER 10 HB3 0.01 -0.00 -0.03 -0.04 3.93 3.86 2a2vA15 VAL 11 H -0.00 0.06 0.10 -0.55 8.24 7.84 2a2vA15 VAL 11 HA -0.01 0.15 0.57 -0.75 4.13 4.09 2a2vA15 VAL 11 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 2a2vA15 VAL 11 HG13 -0.00 0.03 -0.01 -0.04 0.97 0.94 2a2vA15 VAL 11 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 2a2vA15 ASP 12 H -0.02 0.19 0.15 -0.55 8.40 8.17 2a2vA15 ASP 12 HA -0.04 -0.16 0.40 -0.75 4.63 4.07 2a2vA15 ASP 12 HB2 -0.03 0.06 0.17 -0.04 2.71 2.87 2a2vA15 ASP 12 HB3 -0.03 0.00 0.08 -0.04 2.70 2.71 2a2vA15 SER 13 H -0.02 0.00 -0.46 -0.55 8.46 7.44 2a2vA15 SER 13 HA -0.03 0.16 0.57 -0.75 4.49 4.45 2a2vA15 SER 13 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 2a2vA15 SER 13 HB3 -0.02 0.05 0.17 -0.04 3.93 4.10 2a2vA15 ASP 14 H -0.02 0.40 -0.33 -0.55 8.40 7.91 2a2vA15 ASP 14 HA 0.00 0.18 0.79 -0.75 4.63 4.85 2a2vA15 ASP 14 HB2 -0.00 0.27 -0.14 -0.04 2.71 2.80 2a2vA15 ASP 14 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 2a2vA15 CYS 15 H -0.01 0.19 0.12 -0.55 8.50 8.26 2a2vA15 CYS 15 HA 0.03 -0.05 0.80 -0.75 4.58 4.61 2a2vA15 CYS 15 HB2 0.00 0.02 -0.17 -0.04 2.97 2.78 2a2vA15 CYS 15 HB3 0.05 0.04 -0.14 -0.04 2.97 2.88 2a2vA15 CYS 16 H 0.07 0.61 0.11 -0.55 8.50 8.74 2a2vA15 CYS 16 HA 0.00 0.02 0.40 -0.75 4.58 4.25 2a2vA15 CYS 16 HB2 0.09 0.33 0.12 -0.04 2.97 3.47 2a2vA15 CYS 16 HB3 0.14 0.05 0.06 -0.04 2.97 3.18 2a2vA15 ALA 17 H -0.06 0.06 0.12 -0.55 8.40 7.97 2a2vA15 ALA 17 HA -0.23 0.06 0.41 -0.75 4.34 3.82 2a2vA15 ALA 17 HB3 -0.55 0.01 0.07 -0.04 1.41 0.91 2a2vA15 HIS 18 H -0.32 0.14 0.13 -0.55 8.41 7.81 2a2vA15 HIS 18 HA -0.49 0.06 0.26 -0.75 4.63 3.70 2a2vA15 HIS 18 HB2 -1.98 0.25 0.03 -0.04 3.26 1.52 2a2vA15 HIS 18 HB3 -1.54 -0.11 -0.02 -0.04 3.20 1.49 2a2vA15 HIS 18 HD2 -0.28 0.04 0.02 -0.04 6.97 6.71 2a2vA15 HIS 18 HE1 -0.01 0.02 -0.05 -0.04 7.75 7.66 2a2vA15 LEU 19 H -0.16 0.22 -0.30 -0.55 8.37 7.58 2a2vA15 LEU 19 HA -0.08 0.06 0.55 -0.75 4.35 4.13 2a2vA15 LEU 19 HB2 0.01 0.41 -0.25 -0.04 1.64 1.77 2a2vA15 LEU 19 HB3 0.03 -0.08 -0.29 -0.04 1.64 1.26 2a2vA15 LEU 19 HG 0.35 0.10 -0.52 -0.04 1.64 1.52 2a2vA15 LEU 19 HD13 0.34 0.04 -0.27 -0.04 0.93 1.01 2a2vA15 LEU 19 HD23 0.19 -0.03 -0.51 -0.04 0.89 0.50 2a2vA15 GLY 20 H -0.11 0.25 -0.08 -0.55 8.43 7.94 2a2vA15 GLY 20 HA2 -0.08 0.23 0.94 -0.51 4.01 4.59 2a2vA15 GLY 20 HA3 -0.10 0.05 0.24 -0.51 4.01 3.69 2a2vA15 CYS 21 H -0.07 0.15 -0.01 -0.55 8.50 8.02 2a2vA15 CYS 21 HA -0.15 0.03 -0.11 -0.75 4.58 3.60 2a2vA15 CYS 21 HB2 -0.04 -0.06 -0.47 -0.04 2.97 2.35 2a2vA15 CYS 21 HB3 -0.04 0.12 -0.57 -0.04 2.97 2.44 2a2vA15 LYS 22 H -0.34 0.55 0.25 -0.55 8.42 8.33 2a2vA15 LYS 22 HA -0.11 0.17 0.60 -0.75 4.32 4.22 2a2vA15 LYS 22 HB2 -0.48 -0.06 0.26 -0.04 1.87 1.55 2a2vA15 LYS 22 HB3 0.00 -0.20 0.10 -0.04 1.79 1.66 2a2vA15 LYS 22 HG2 -0.31 0.12 0.03 -0.04 1.46 1.25 2a2vA15 LYS 22 HG3 -0.73 -0.00 0.07 -0.04 1.46 0.76 2a2vA15 LYS 22 HD2 0.01 -0.10 0.08 -0.04 1.69 1.65 2a2vA15 LYS 22 HD3 -0.06 0.05 0.04 -0.04 1.68 1.68 2a2vA15 LYS 22 HE2 0.03 0.02 0.02 -0.04 2.99 3.02 2a2vA15 LYS 22 HE3 0.21 -0.03 0.02 -0.04 2.99 3.14 2a2vA15 PRO 23 HA 0.01 0.18 0.43 -0.51 4.44 4.56 2a2vA15 PRO 23 HB2 0.01 0.04 0.02 -0.04 2.28 2.32 2a2vA15 PRO 23 HB3 0.00 0.06 0.10 -0.04 2.02 2.14 2a2vA15 PRO 23 HG2 0.01 0.02 0.06 -0.04 2.03 2.07 2a2vA15 PRO 23 HG3 -0.00 0.06 0.09 -0.04 2.03 2.13 2a2vA15 PRO 23 HD2 -0.01 0.02 0.25 -0.04 3.68 3.90 2a2vA15 PRO 23 HD3 -0.03 0.27 0.26 -0.04 3.65 4.10 2a2vA15 THR 24 H 0.06 0.02 -0.21 -0.55 8.28 7.60 2a2vA15 THR 24 HA 0.05 0.15 0.51 -0.75 4.39 4.35 2a2vA15 THR 24 HB 0.08 0.07 0.01 -0.04 4.32 4.43 2a2vA15 THR 24 HG23 0.05 0.01 0.02 -0.04 1.22 1.26 2a2vA15 LEU 25 H 0.23 -0.01 -0.02 -0.55 8.37 8.02 2a2vA15 LEU 25 HA 0.10 0.22 0.69 -0.75 4.35 4.61 2a2vA15 LEU 25 HB2 0.30 -0.09 0.04 -0.04 1.64 1.85 2a2vA15 LEU 25 HB3 0.10 0.04 -0.03 -0.04 1.64 1.71 2a2vA15 LEU 25 HG 0.05 0.07 -0.14 -0.04 1.64 1.59 2a2vA15 LEU 25 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 2a2vA15 LEU 25 HD23 -0.03 0.01 0.00 -0.04 0.89 0.83 2a2vA15 LYS 26 H 0.14 0.04 -0.30 -0.55 8.42 7.75 2a2vA15 LYS 26 HA 0.05 0.22 0.34 -0.75 4.32 4.19 2a2vA15 LYS 26 HB2 0.08 0.00 -0.69 -0.04 1.87 1.22 2a2vA15 LYS 26 HB3 0.08 -0.06 0.33 -0.04 1.79 2.10 2a2vA15 LYS 26 HG2 0.04 -0.10 -0.00 -0.04 1.46 1.36 2a2vA15 LYS 26 HG3 0.03 0.12 0.19 -0.04 1.46 1.77 2a2vA15 LYS 26 HD2 0.03 -0.06 0.01 -0.04 1.69 1.62 2a2vA15 LYS 26 HD3 0.05 -0.03 -0.17 -0.04 1.68 1.49 2a2vA15 LYS 26 HE2 0.04 -0.03 -0.13 -0.04 2.99 2.83 2a2vA15 LYS 26 HE3 0.03 -0.07 -0.04 -0.04 2.99 2.87 2a2vA15 TYR 27 H 0.06 0.03 0.04 -0.55 8.29 7.87 2a2vA15 TYR 27 HA 0.05 0.28 0.64 -0.75 4.56 4.77 2a2vA15 TYR 27 HB2 0.10 -0.00 -0.25 -0.04 3.06 2.86 2a2vA15 TYR 27 HB3 0.07 0.14 -0.45 -0.04 2.98 2.71 2a2vA15 TYR 27 HD2 0.02 -0.06 -0.22 -0.04 7.15 6.85 2a2vA15 TYR 27 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.69 2a2vA15 CYS 28 H 0.07 0.53 -0.00 -0.55 8.50 8.55 2a2vA15 CYS 28 HA -0.17 0.12 -0.04 -0.75 4.58 3.74 2a2vA15 CYS 28 HB2 0.05 -0.07 0.10 -0.04 2.97 3.00 2a2vA15 CYS 28 HB3 0.01 -0.07 -0.29 -0.04 2.97 2.58 2a2vA15 ALA 29 H -0.27 0.74 0.23 -0.55 8.40 8.56 2a2vA15 ALA 29 HA -0.08 0.06 0.75 -0.75 4.34 4.31 2a2vA15 ALA 29 HB3 -0.19 0.03 0.12 -0.04 1.41 1.33 2a2vA15 TRP 30 H 0.08 0.11 0.13 -0.55 7.97 7.74 2a2vA15 TRP 30 HA -0.08 0.37 0.54 -0.75 4.62 4.69 2a2vA15 TRP 30 HB2 -0.10 -0.03 0.14 -0.04 3.23 3.20 2a2vA15 TRP 30 HB3 -0.12 -0.04 0.21 -0.04 3.23 3.24 2a2vA15 TRP 30 HD1 -0.15 -0.04 -0.11 -0.04 7.22 6.87 2a2vA15 TRP 30 HE1 -0.13 -0.09 0.03 -0.04 10.20 9.96 2a2vA15 TRP 30 HE3 -0.02 -0.05 -0.12 -0.04 7.59 7.36 2a2vA15 TRP 30 HZ2 0.02 -0.01 -0.03 -0.04 7.44 7.37 2a2vA15 TRP 30 HZ3 0.01 0.05 -0.07 -0.04 7.13 7.09 2a2vA15 TRP 30 HH2 0.18 -0.02 -0.06 -0.04 7.19 7.25 2a2vA15 ASP 31 H -0.69 0.53 0.20 -0.55 8.40 7.89 2a2vA15 ASP 31 HA -0.62 0.10 0.87 -0.75 4.63 4.22 2a2vA15 ASP 31 HB2 -0.29 0.01 0.14 -0.04 2.71 2.53 2a2vA15 ASP 31 HB3 -0.27 -0.03 0.15 -0.04 2.70 2.51 2a2vA15 GLY 32 H -0.67 0.10 -0.05 -0.55 8.43 7.26 2a2vA15 GLY 32 HA2 -0.61 0.25 0.88 -0.51 4.01 4.02 2a2vA15 GLY 32 HA3 -0.43 0.05 0.27 -0.51 4.01 3.40 2a2vA15 THR 33 H -0.09 0.01 0.10 -0.55 8.28 7.75 2a2vA15 THR 33 HA 0.02 0.09 0.35 -0.75 4.39 4.10 2a2vA15 THR 33 HB -0.04 -0.03 0.06 -0.04 4.32 4.26 2a2vA15 THR 33 HG23 0.21 0.02 -0.03 -0.04 1.22 1.37 2a2vA15 PHE 34 H -1.01 -0.07 -0.52 -0.55 8.34 6.19 2a2vA15 PHE 34 HA -0.02 0.24 0.54 -0.75 4.62 4.63 2a2vA15 PHE 34 HB2 -0.01 0.02 -0.00 -0.04 3.15 3.12 2a2vA15 PHE 34 HB3 0.01 0.07 -0.20 -0.04 3.06 2.89 2a2vA15 PHE 34 HD2 0.01 0.03 -0.11 -0.04 7.28 7.17 2a2vA15 PHE 34 HE2 0.03 0.02 -0.01 -0.04 7.38 7.39 2a2vA15 PHE 34 HZ 0.05 0.05 0.02 -0.04 7.32 7.41