============================================================================= 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 -0.472 1.537 -8.561 -99.200 -91.000 HIS 18 0.900 -2.315 9.684 4.756 -99.200 -91.000 TYR 27 0.840 -1.817 -3.351 -4.986 -99.200 -91.000 TRP 30 1.040 -3.188 7.389 -0.708 -99.200 -91.000 TRP6 30 1.020 -1.033 8.114 0.050 -99.200 -91.000 PHE 34 1.000 -9.216 4.726 -3.086 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA1 GLU 1 HA 0.02 -0.03 0.15 -0.75 4.29 3.68 2a2vA1 GLU 1 HB2 0.01 -0.03 0.06 -0.04 2.09 2.08 2a2vA1 GLU 1 HB3 0.01 0.01 0.15 -0.04 1.99 2.13 2a2vA1 GLU 1 HG2 0.02 0.01 0.04 -0.04 2.34 2.36 2a2vA1 GLU 1 HG3 0.01 -0.03 0.03 -0.04 2.34 2.32 2a2vA1 CYS 2 H 0.02 0.05 0.04 -0.55 8.50 8.06 2a2vA1 CYS 2 HA 0.01 0.17 0.50 -0.75 4.58 4.49 2a2vA1 CYS 2 HB2 -0.00 -0.09 -0.13 -0.04 2.97 2.71 2a2vA1 CYS 2 HB3 -0.00 0.03 -0.03 -0.04 2.97 2.94 2a2vA1 ARG 3 H 0.01 0.01 0.09 -0.55 8.46 8.02 2a2vA1 ARG 3 HA 0.05 0.23 0.80 -0.75 4.34 4.67 2a2vA1 ARG 3 HB2 0.02 0.28 0.22 -0.04 1.90 2.38 2a2vA1 ARG 3 HB3 0.03 -0.17 0.06 -0.04 1.80 1.69 2a2vA1 ARG 3 HG2 0.05 -0.13 -0.10 -0.04 1.67 1.45 2a2vA1 ARG 3 HG3 0.06 -0.12 0.14 -0.04 1.67 1.71 2a2vA1 ARG 3 HD2 0.03 0.05 0.03 -0.04 3.22 3.28 2a2vA1 ARG 3 HD3 0.04 0.13 -0.04 -0.04 3.22 3.31 2a2vA1 LYS 4 H 0.09 0.20 0.12 -0.55 8.42 8.28 2a2vA1 LYS 4 HA 0.25 0.17 0.79 -0.75 4.32 4.77 2a2vA1 LYS 4 HB2 0.11 0.08 0.01 -0.04 1.87 2.03 2a2vA1 LYS 4 HB3 0.13 -0.09 0.15 -0.04 1.79 1.93 2a2vA1 LYS 4 HG2 0.14 0.02 -0.58 -0.04 1.46 1.00 2a2vA1 LYS 4 HG3 0.10 0.04 -0.09 -0.04 1.46 1.47 2a2vA1 LYS 4 HD2 0.32 -0.09 0.07 -0.04 1.69 1.95 2a2vA1 LYS 4 HD3 0.39 0.04 -0.02 -0.04 1.68 2.05 2a2vA1 LYS 4 HE2 0.21 -0.00 -0.01 -0.04 2.99 3.14 2a2vA1 LYS 4 HE3 0.11 0.03 -0.04 -0.04 2.99 3.04 2a2vA1 MET 5 H 0.16 0.12 0.12 -0.55 8.47 8.33 2a2vA1 MET 5 HA -0.08 0.15 0.51 -0.75 4.52 4.35 2a2vA1 MET 5 HB2 0.02 0.01 0.18 -0.04 2.15 2.32 2a2vA1 MET 5 HB3 -0.31 0.05 0.04 -0.04 2.03 1.77 2a2vA1 MET 5 HG2 -0.07 0.02 0.13 -0.04 2.63 2.68 2a2vA1 MET 5 HG3 0.21 -0.04 0.15 -0.04 2.56 2.84 2a2vA1 MET 5 HE3 -0.34 0.00 0.05 -0.04 2.10 1.78 2a2vA1 PHE 6 H -0.38 0.18 0.23 -0.55 8.34 7.82 2a2vA1 PHE 6 HA -0.02 -0.05 0.33 -0.75 4.62 4.12 2a2vA1 PHE 6 HB2 0.01 0.24 -0.00 -0.04 3.15 3.35 2a2vA1 PHE 6 HB3 -0.04 0.01 0.16 -0.04 3.06 3.15 2a2vA1 PHE 6 HD2 -0.16 0.05 -0.10 -0.04 7.28 7.03 2a2vA1 PHE 6 HE2 -0.11 0.01 -0.01 -0.04 7.38 7.22 2a2vA1 PHE 6 HZ -0.00 0.01 0.00 -0.04 7.32 7.29 2a2vA1 GLY 7 H 0.14 -0.00 -0.03 -0.55 8.43 7.99 2a2vA1 GLY 7 HA2 0.11 0.20 0.73 -0.51 4.01 4.54 2a2vA1 GLY 7 HA3 0.10 -0.07 0.32 -0.51 4.01 3.84 2a2vA1 GLY 8 H 0.15 -0.32 0.11 -0.55 8.43 7.81 2a2vA1 GLY 8 HA2 0.14 0.21 0.60 -0.51 4.01 4.45 2a2vA1 GLY 8 HA3 0.09 0.23 0.81 -0.51 4.01 4.63 2a2vA1 CYS 9 H 0.06 0.46 -0.03 -0.55 8.50 8.44 2a2vA1 CYS 9 HA 0.02 0.20 0.54 -0.75 4.58 4.58 2a2vA1 CYS 9 HB2 -0.01 -0.08 -0.01 -0.04 2.97 2.82 2a2vA1 CYS 9 HB3 0.01 0.18 -0.32 -0.04 2.97 2.80 2a2vA1 SER 10 H -0.01 0.04 0.08 -0.55 8.46 8.03 2a2vA1 SER 10 HA -0.01 0.26 0.83 -0.75 4.49 4.81 2a2vA1 SER 10 HB2 -0.00 0.04 -0.17 -0.04 3.95 3.78 2a2vA1 SER 10 HB3 -0.01 -0.08 0.07 -0.04 3.93 3.87 2a2vA1 VAL 11 H -0.02 0.02 0.11 -0.55 8.24 7.80 2a2vA1 VAL 11 HA -0.04 0.27 0.80 -0.75 4.13 4.40 2a2vA1 VAL 11 HB -0.03 -0.05 0.05 -0.04 2.12 2.05 2a2vA1 VAL 11 HG13 -0.02 0.02 -0.15 -0.04 0.97 0.78 2a2vA1 VAL 11 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.70 2a2vA1 ASP 12 H -0.05 0.22 0.11 -0.55 8.40 8.14 2a2vA1 ASP 12 HA -0.08 -0.12 0.40 -0.75 4.63 4.07 2a2vA1 ASP 12 HB2 -0.08 0.04 0.10 -0.04 2.71 2.73 2a2vA1 ASP 12 HB3 -0.06 0.08 0.14 -0.04 2.70 2.82 2a2vA1 SER 13 H -0.05 0.05 -0.34 -0.55 8.46 7.58 2a2vA1 SER 13 HA -0.06 0.17 0.54 -0.75 4.49 4.39 2a2vA1 SER 13 HB2 -0.04 -0.04 0.09 -0.04 3.95 3.92 2a2vA1 SER 13 HB3 -0.04 0.06 0.19 -0.04 3.93 4.09 2a2vA1 ASP 14 H -0.05 0.37 -0.58 -0.55 8.40 7.59 2a2vA1 ASP 14 HA -0.02 0.22 0.78 -0.75 4.63 4.85 2a2vA1 ASP 14 HB2 -0.03 -0.08 -0.14 -0.04 2.71 2.42 2a2vA1 ASP 14 HB3 -0.02 -0.04 0.00 -0.04 2.70 2.60 2a2vA1 CYS 15 H -0.06 0.21 0.04 -0.55 8.50 8.15 2a2vA1 CYS 15 HA -0.01 0.03 0.85 -0.75 4.58 4.70 2a2vA1 CYS 15 HB2 -0.09 0.14 -0.20 -0.04 2.97 2.78 2a2vA1 CYS 15 HB3 -0.03 -0.00 -0.10 -0.04 2.97 2.79 2a2vA1 CYS 16 H -0.01 0.51 0.20 -0.55 8.50 8.65 2a2vA1 CYS 16 HA -0.07 0.06 0.45 -0.75 4.58 4.27 2a2vA1 CYS 16 HB2 0.07 0.32 0.17 -0.04 2.97 3.48 2a2vA1 CYS 16 HB3 0.01 0.08 0.06 -0.04 2.97 3.08 2a2vA1 ALA 17 H -0.20 0.07 0.13 -0.55 8.40 7.85 2a2vA1 ALA 17 HA -0.41 0.09 0.43 -0.75 4.34 3.69 2a2vA1 ALA 17 HB3 -0.69 0.01 0.10 -0.04 1.41 0.79 2a2vA1 HIS 18 H -0.54 0.15 0.15 -0.55 8.41 7.62 2a2vA1 HIS 18 HA -0.50 0.06 0.25 -0.75 4.63 3.69 2a2vA1 HIS 18 HB2 -2.24 0.19 0.10 -0.04 3.26 1.27 2a2vA1 HIS 18 HB3 -0.83 -0.11 0.11 -0.04 3.20 2.33 2a2vA1 HIS 18 HD2 -0.15 0.06 0.02 -0.04 6.97 6.85 2a2vA1 HIS 18 HE1 0.07 0.02 -0.05 -0.04 7.75 7.75 2a2vA1 LEU 19 H -0.43 0.21 -0.30 -0.55 8.37 7.30 2a2vA1 LEU 19 HA -0.33 0.08 0.52 -0.75 4.35 3.87 2a2vA1 LEU 19 HB2 -0.27 0.43 -0.30 -0.04 1.64 1.46 2a2vA1 LEU 19 HB3 -0.12 -0.14 -0.29 -0.04 1.64 1.05 2a2vA1 LEU 19 HG -0.54 0.13 -0.52 -0.04 1.64 0.67 2a2vA1 LEU 19 HD13 0.20 -0.03 -0.12 -0.04 0.93 0.94 2a2vA1 LEU 19 HD23 0.19 -0.07 -0.44 -0.04 0.89 0.53 2a2vA1 GLY 20 H -0.15 0.13 -0.17 -0.55 8.43 7.68 2a2vA1 GLY 20 HA2 -0.14 0.18 0.71 -0.51 4.01 4.25 2a2vA1 GLY 20 HA3 -0.15 0.08 0.21 -0.51 4.01 3.64 2a2vA1 CYS 21 H -0.11 0.19 0.00 -0.55 8.50 8.04 2a2vA1 CYS 21 HA -0.16 0.02 0.05 -0.75 4.58 3.74 2a2vA1 CYS 21 HB2 -0.08 0.10 -0.27 -0.04 2.97 2.68 2a2vA1 CYS 21 HB3 -0.09 -0.03 -0.55 -0.04 2.97 2.27 2a2vA1 LYS 22 H -0.42 0.48 0.28 -0.55 8.42 8.20 2a2vA1 LYS 22 HA -0.21 0.08 0.36 -0.75 4.32 3.80 2a2vA1 LYS 22 HB2 -0.67 -0.20 0.10 -0.04 1.87 1.06 2a2vA1 LYS 22 HB3 -0.26 -0.19 -0.02 -0.04 1.79 1.28 2a2vA1 LYS 22 HG2 -0.63 0.11 0.16 -0.04 1.46 1.06 2a2vA1 LYS 22 HG3 -0.94 -0.05 0.05 -0.04 1.46 0.47 2a2vA1 LYS 22 HD2 -0.13 -0.07 0.06 -0.04 1.69 1.51 2a2vA1 LYS 22 HD3 -0.18 0.08 0.03 -0.04 1.68 1.57 2a2vA1 LYS 22 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 2a2vA1 LYS 22 HE3 0.04 -0.01 0.01 -0.04 2.99 2.98 2a2vA1 PRO 23 HA -0.06 0.17 0.41 -0.51 4.44 4.46 2a2vA1 PRO 23 HB2 -0.04 0.04 0.01 -0.04 2.28 2.26 2a2vA1 PRO 23 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 2a2vA1 PRO 23 HG2 -0.04 -0.06 0.15 -0.04 2.03 2.03 2a2vA1 PRO 23 HG3 -0.05 0.06 0.09 -0.04 2.03 2.09 2a2vA1 PRO 23 HD2 -0.10 0.00 0.22 -0.04 3.68 3.77 2a2vA1 PRO 23 HD3 -0.10 0.24 0.19 -0.04 3.65 3.93 2a2vA1 THR 24 H -0.04 0.04 0.01 -0.55 8.28 7.74 2a2vA1 THR 24 HA -0.01 0.10 0.47 -0.75 4.39 4.21 2a2vA1 THR 24 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2a2vA1 THR 24 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2a2vA1 LEU 25 H -0.05 -0.14 -0.39 -0.55 8.37 7.23 2a2vA1 LEU 25 HA 0.07 0.19 0.63 -0.75 4.35 4.49 2a2vA1 LEU 25 HB2 -0.16 -0.05 0.06 -0.04 1.64 1.44 2a2vA1 LEU 25 HB3 0.34 -0.10 0.14 -0.04 1.64 1.98 2a2vA1 LEU 25 HG 0.09 -0.00 -0.30 -0.04 1.64 1.38 2a2vA1 LEU 25 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 2a2vA1 LEU 25 HD23 0.25 0.02 -0.02 -0.04 0.89 1.09 2a2vA1 LYS 26 H 0.21 0.03 0.03 -0.55 8.42 8.13 2a2vA1 LYS 26 HA -0.02 0.32 0.58 -0.75 4.32 4.45 2a2vA1 LYS 26 HB2 0.07 -0.07 -0.20 -0.04 1.87 1.63 2a2vA1 LYS 26 HB3 0.08 -0.07 0.25 -0.04 1.79 2.01 2a2vA1 LYS 26 HG2 0.00 0.12 0.21 -0.04 1.46 1.76 2a2vA1 LYS 26 HG3 0.02 0.01 -0.04 -0.04 1.46 1.42 2a2vA1 LYS 26 HD2 0.03 0.02 0.14 -0.04 1.69 1.84 2a2vA1 LYS 26 HD3 0.02 -0.04 0.08 -0.04 1.68 1.69 2a2vA1 LYS 26 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 2a2vA1 LYS 26 HE3 0.04 -0.05 0.03 -0.04 2.99 2.96 2a2vA1 TYR 27 H -0.35 0.22 0.11 -0.55 8.29 7.72 2a2vA1 TYR 27 HA 0.02 0.01 0.73 -0.75 4.56 4.57 2a2vA1 TYR 27 HB2 0.06 -0.11 0.09 -0.04 3.06 3.05 2a2vA1 TYR 27 HB3 0.07 0.17 -0.25 -0.04 2.98 2.93 2a2vA1 TYR 27 HD2 -0.02 -0.02 -0.34 -0.04 7.15 6.73 2a2vA1 TYR 27 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.77 2a2vA1 CYS 28 H 0.14 0.00 0.07 -0.55 8.50 8.17 2a2vA1 CYS 28 HA -0.09 0.12 0.08 -0.75 4.58 3.95 2a2vA1 CYS 28 HB2 0.07 0.16 -0.04 -0.04 2.97 3.12 2a2vA1 CYS 28 HB3 -0.01 0.01 -0.26 -0.04 2.97 2.67 2a2vA1 ALA 29 H -0.16 0.77 0.22 -0.55 8.40 8.67 2a2vA1 ALA 29 HA 0.11 0.03 0.68 -0.75 4.34 4.41 2a2vA1 ALA 29 HB3 -0.10 0.03 0.10 -0.04 1.41 1.41 2a2vA1 TRP 30 H 0.17 0.12 0.14 -0.55 7.97 7.86 2a2vA1 TRP 30 HA -0.07 0.30 0.55 -0.75 4.62 4.65 2a2vA1 TRP 30 HB2 -0.03 -0.06 0.16 -0.04 3.23 3.26 2a2vA1 TRP 30 HB3 0.04 -0.05 0.17 -0.04 3.23 3.36 2a2vA1 TRP 30 HD1 0.14 -0.21 -0.22 -0.04 7.22 6.89 2a2vA1 TRP 30 HE1 0.03 -0.08 0.04 -0.04 10.20 10.15 2a2vA1 TRP 30 HE3 0.01 -0.13 -0.03 -0.04 7.59 7.40 2a2vA1 TRP 30 HZ2 0.10 -0.04 -0.02 -0.04 7.44 7.43 2a2vA1 TRP 30 HZ3 0.05 -0.04 -0.02 -0.04 7.13 7.08 2a2vA1 TRP 30 HH2 0.17 -0.04 -0.03 -0.04 7.19 7.25 2a2vA1 ASP 31 H -0.41 0.37 0.04 -0.55 8.40 7.84 2a2vA1 ASP 31 HA -1.05 0.08 0.64 -0.75 4.63 3.54 2a2vA1 ASP 31 HB2 -0.35 0.06 -0.10 -0.04 2.71 2.28 2a2vA1 ASP 31 HB3 -0.31 0.03 0.10 -0.04 2.70 2.48 2a2vA1 GLY 32 H 0.41 0.09 -0.07 -0.55 8.43 8.31 2a2vA1 GLY 32 HA2 -0.00 0.11 0.54 -0.51 4.01 4.15 2a2vA1 GLY 32 HA3 0.19 -0.02 0.33 -0.51 4.01 4.00 2a2vA1 THR 33 H 0.39 -0.03 -0.03 -0.55 8.28 8.05 2a2vA1 THR 33 HA 0.12 0.21 0.66 -0.75 4.39 4.63 2a2vA1 THR 33 HB 0.08 0.04 0.06 -0.04 4.32 4.45 2a2vA1 THR 33 HG23 0.08 0.01 -0.03 -0.04 1.22 1.24 2a2vA1 PHE 34 H 0.16 0.04 -0.00 -0.55 8.34 7.98 2a2vA1 PHE 34 HA 0.04 0.03 0.16 -0.75 4.62 4.10 2a2vA1 PHE 34 HB2 0.05 0.17 -0.65 -0.04 3.15 2.68 2a2vA1 PHE 34 HB3 0.04 0.03 0.00 -0.04 3.06 3.09 2a2vA1 PHE 34 HD2 0.09 -0.13 -0.11 -0.04 7.28 7.09 2a2vA1 PHE 34 HE2 0.15 -0.06 -0.02 -0.04 7.38 7.41 2a2vA1 PHE 34 HZ 0.11 -0.04 0.05 -0.04 7.32 7.40