============================================================================= 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 -2.614 0.794 -6.983 -99.200 -91.000 HIS 18 0.900 -4.427 8.916 4.525 -99.200 -91.000 TYR 27 0.840 -1.347 -3.664 -5.269 -99.200 -91.000 TRP 30 1.040 -2.889 7.347 -0.972 -99.200 -91.000 TRP6 30 1.020 -0.738 8.012 -0.154 -99.200 -91.000 PHE 34 1.000 -8.317 9.849 -2.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a2vA20 GLU 1 HA 0.02 -0.12 0.20 -0.75 4.29 3.64 2a2vA20 GLU 1 HB2 0.02 -0.04 0.04 -0.04 2.09 2.07 2a2vA20 GLU 1 HB3 0.02 -0.01 0.02 -0.04 1.99 1.98 2a2vA20 GLU 1 HG2 0.04 0.21 -0.20 -0.04 2.34 2.34 2a2vA20 GLU 1 HG3 0.04 -0.12 0.02 -0.04 2.34 2.23 2a2vA20 CYS 2 H 0.03 0.00 0.06 -0.55 8.50 8.05 2a2vA20 CYS 2 HA 0.03 0.15 0.49 -0.75 4.58 4.50 2a2vA20 CYS 2 HB2 0.03 -0.08 -0.05 -0.04 2.97 2.83 2a2vA20 CYS 2 HB3 0.02 0.01 0.00 -0.04 2.97 2.96 2a2vA20 ARG 3 H 0.05 0.14 0.24 -0.55 8.46 8.34 2a2vA20 ARG 3 HA 0.08 0.12 0.51 -0.75 4.34 4.29 2a2vA20 ARG 3 HB2 0.06 0.07 0.28 -0.04 1.90 2.28 2a2vA20 ARG 3 HB3 0.11 -0.08 0.05 -0.04 1.80 1.83 2a2vA20 ARG 3 HG2 0.08 0.02 0.14 -0.04 1.67 1.86 2a2vA20 ARG 3 HG3 0.06 0.01 0.06 -0.04 1.67 1.77 2a2vA20 ARG 3 HD2 0.04 0.03 0.22 -0.04 3.22 3.47 2a2vA20 ARG 3 HD3 0.05 0.02 0.22 -0.04 3.22 3.46 2a2vA20 LYS 4 H 0.12 0.13 0.10 -0.55 8.42 8.22 2a2vA20 LYS 4 HA 0.34 0.17 0.74 -0.75 4.32 4.82 2a2vA20 LYS 4 HB2 0.10 0.03 0.05 -0.04 1.87 2.01 2a2vA20 LYS 4 HB3 0.08 0.06 0.07 -0.04 1.79 1.96 2a2vA20 LYS 4 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2a2vA20 LYS 4 HG3 0.27 0.02 0.02 -0.04 1.46 1.72 2a2vA20 LYS 4 HD2 0.11 -0.01 -0.10 -0.04 1.69 1.65 2a2vA20 LYS 4 HD3 0.08 0.06 -0.12 -0.04 1.68 1.66 2a2vA20 LYS 4 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 2a2vA20 LYS 4 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 2a2vA20 MET 5 H 0.20 0.11 0.10 -0.55 8.47 8.33 2a2vA20 MET 5 HA 0.32 -0.06 0.43 -0.75 4.52 4.46 2a2vA20 MET 5 HB2 -0.06 -0.01 0.18 -0.04 2.15 2.22 2a2vA20 MET 5 HB3 -0.15 0.04 0.16 -0.04 2.03 2.03 2a2vA20 MET 5 HG2 -0.74 0.09 -0.16 -0.04 2.63 1.78 2a2vA20 MET 5 HG3 -0.22 -0.09 0.15 -0.04 2.56 2.35 2a2vA20 MET 5 HE3 -0.73 0.01 -0.03 -0.04 2.10 1.32 2a2vA20 PHE 6 H 0.54 0.46 0.37 -0.55 8.34 9.15 2a2vA20 PHE 6 HA 0.03 -0.07 0.28 -0.75 4.62 4.11 2a2vA20 PHE 6 HB2 -0.03 0.17 -0.22 -0.04 3.15 3.03 2a2vA20 PHE 6 HB3 -0.18 0.01 0.16 -0.04 3.06 3.01 2a2vA20 PHE 6 HD2 0.08 0.09 0.05 -0.04 7.28 7.47 2a2vA20 PHE 6 HE2 0.16 -0.01 0.01 -0.04 7.38 7.49 2a2vA20 PHE 6 HZ 0.11 0.02 -0.01 -0.04 7.32 7.40 2a2vA20 GLY 7 H 0.29 -0.08 0.02 -0.55 8.43 8.11 2a2vA20 GLY 7 HA2 0.10 0.25 0.92 -0.51 4.01 4.77 2a2vA20 GLY 7 HA3 0.13 -0.05 0.29 -0.51 4.01 3.87 2a2vA20 GLY 8 H 0.16 -0.06 0.13 -0.55 8.43 8.12 2a2vA20 GLY 8 HA2 0.15 0.21 0.64 -0.51 4.01 4.50 2a2vA20 GLY 8 HA3 0.09 0.17 0.66 -0.51 4.01 4.42 2a2vA20 CYS 9 H 0.07 0.64 0.07 -0.55 8.50 8.73 2a2vA20 CYS 9 HA 0.03 0.18 0.61 -0.75 4.58 4.65 2a2vA20 CYS 9 HB2 0.02 -0.05 0.01 -0.04 2.97 2.90 2a2vA20 CYS 9 HB3 0.05 0.09 -0.31 -0.04 2.97 2.76 2a2vA20 SER 10 H 0.00 0.03 0.11 -0.55 8.46 8.06 2a2vA20 SER 10 HA -0.01 0.25 0.77 -0.75 4.49 4.74 2a2vA20 SER 10 HB2 0.00 0.06 -0.20 -0.04 3.95 3.78 2a2vA20 SER 10 HB3 0.00 -0.09 0.07 -0.04 3.93 3.87 2a2vA20 VAL 11 H -0.00 0.01 0.14 -0.55 8.24 7.83 2a2vA20 VAL 11 HA -0.02 0.24 0.72 -0.75 4.13 4.32 2a2vA20 VAL 11 HB -0.01 0.01 -0.08 -0.04 2.12 1.99 2a2vA20 VAL 11 HG13 -0.01 -0.03 0.05 -0.04 0.97 0.94 2a2vA20 VAL 11 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.88 2a2vA20 ASP 12 H -0.02 0.19 0.13 -0.55 8.40 8.15 2a2vA20 ASP 12 HA -0.03 -0.02 0.45 -0.75 4.63 4.28 2a2vA20 ASP 12 HB2 -0.02 -0.03 0.19 -0.04 2.71 2.81 2a2vA20 ASP 12 HB3 -0.03 0.06 0.02 -0.04 2.70 2.71 2a2vA20 SER 13 H -0.02 0.05 -0.14 -0.55 8.46 7.81 2a2vA20 SER 13 HA -0.03 0.21 0.62 -0.75 4.49 4.54 2a2vA20 SER 13 HB2 -0.02 0.06 0.18 -0.04 3.95 4.13 2a2vA20 SER 13 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 2a2vA20 ASP 14 H -0.01 0.40 -0.64 -0.55 8.40 7.60 2a2vA20 ASP 14 HA -0.00 0.19 0.78 -0.75 4.63 4.85 2a2vA20 ASP 14 HB2 -0.00 -0.13 -0.02 -0.04 2.71 2.51 2a2vA20 ASP 14 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 2a2vA20 CYS 15 H -0.01 0.19 -0.06 -0.55 8.50 8.07 2a2vA20 CYS 15 HA 0.03 -0.03 0.85 -0.75 4.58 4.67 2a2vA20 CYS 15 HB2 -0.01 0.13 -0.10 -0.04 2.97 2.95 2a2vA20 CYS 15 HB3 0.03 0.06 -0.04 -0.04 2.97 2.99 2a2vA20 CYS 16 H 0.02 0.35 0.10 -0.55 8.50 8.43 2a2vA20 CYS 16 HA -0.04 0.06 0.40 -0.75 4.58 4.24 2a2vA20 CYS 16 HB2 0.07 0.18 0.10 -0.04 2.97 3.29 2a2vA20 CYS 16 HB3 -0.03 0.02 0.08 -0.04 2.97 3.00 2a2vA20 ALA 17 H -0.15 0.06 0.11 -0.55 8.40 7.88 2a2vA20 ALA 17 HA -0.21 0.06 0.39 -0.75 4.34 3.83 2a2vA20 ALA 17 HB3 -0.36 0.01 0.09 -0.04 1.41 1.10 2a2vA20 HIS 18 H -0.16 0.14 0.12 -0.55 8.41 7.97 2a2vA20 HIS 18 HA -0.43 0.10 0.18 -0.75 4.63 3.73 2a2vA20 HIS 18 HB2 -1.35 0.33 -0.16 -0.04 3.26 2.04 2a2vA20 HIS 18 HB3 -1.20 -0.22 0.14 -0.04 3.20 1.88 2a2vA20 HIS 18 HD2 -0.22 0.05 0.06 -0.04 6.97 6.82 2a2vA20 HIS 18 HE1 0.02 0.03 -0.03 -0.04 7.75 7.73 2a2vA20 LEU 19 H -0.24 0.19 -0.27 -0.55 8.37 7.51 2a2vA20 LEU 19 HA -0.15 0.06 0.44 -0.75 4.35 3.94 2a2vA20 LEU 19 HB2 -0.16 0.40 -0.25 -0.04 1.64 1.59 2a2vA20 LEU 19 HB3 -0.02 -0.11 -0.27 -0.04 1.64 1.20 2a2vA20 LEU 19 HG -0.51 0.17 -0.62 -0.04 1.64 0.64 2a2vA20 LEU 19 HD13 -0.05 0.01 -0.19 -0.04 0.93 0.66 2a2vA20 LEU 19 HD23 0.30 -0.06 -0.53 -0.04 0.89 0.56 2a2vA20 GLY 20 H -0.03 0.29 -0.09 -0.55 8.43 8.05 2a2vA20 GLY 20 HA2 -0.04 0.23 0.95 -0.51 4.01 4.63 2a2vA20 GLY 20 HA3 -0.04 0.07 0.26 -0.51 4.01 3.78 2a2vA20 CYS 21 H -0.03 0.18 0.05 -0.55 8.50 8.14 2a2vA20 CYS 21 HA -0.06 -0.02 -0.01 -0.75 4.58 3.73 2a2vA20 CYS 21 HB2 -0.03 0.13 -0.21 -0.04 2.97 2.82 2a2vA20 CYS 21 HB3 -0.05 0.05 -0.40 -0.04 2.97 2.54 2a2vA20 LYS 22 H -0.29 0.21 0.09 -0.55 8.42 7.88 2a2vA20 LYS 22 HA -0.16 0.12 0.54 -0.75 4.32 4.07 2a2vA20 LYS 22 HB2 -0.64 -0.21 -0.00 -0.04 1.87 0.98 2a2vA20 LYS 22 HB3 -0.31 -0.15 -0.03 -0.04 1.79 1.26 2a2vA20 LYS 22 HG2 -0.57 0.17 0.07 -0.04 1.46 1.09 2a2vA20 LYS 22 HG3 -1.00 -0.06 -0.00 -0.04 1.46 0.36 2a2vA20 LYS 22 HD2 -0.14 -0.02 0.05 -0.04 1.69 1.54 2a2vA20 LYS 22 HD3 -0.11 0.09 -0.06 -0.04 1.68 1.55 2a2vA20 LYS 22 HE2 0.10 -0.02 -0.01 -0.04 2.99 3.02 2a2vA20 LYS 22 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92 2a2vA20 PRO 23 HA -0.05 0.16 0.42 -0.51 4.44 4.46 2a2vA20 PRO 23 HB2 -0.03 0.04 0.02 -0.04 2.28 2.27 2a2vA20 PRO 23 HB3 -0.04 0.04 0.08 -0.04 2.02 2.06 2a2vA20 PRO 23 HG2 -0.04 -0.09 0.16 -0.04 2.03 2.02 2a2vA20 PRO 23 HG3 -0.04 0.07 0.10 -0.04 2.03 2.12 2a2vA20 PRO 23 HD2 -0.09 0.01 0.22 -0.04 3.68 3.78 2a2vA20 PRO 23 HD3 -0.07 0.24 0.21 -0.04 3.65 3.99 2a2vA20 THR 24 H -0.05 0.05 0.06 -0.55 8.28 7.78 2a2vA20 THR 24 HA -0.02 0.08 0.45 -0.75 4.39 4.14 2a2vA20 THR 24 HB -0.01 0.02 0.00 -0.04 4.32 4.29 2a2vA20 THR 24 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 2a2vA20 LEU 25 H -0.10 -0.11 -0.28 -0.55 8.37 7.33 2a2vA20 LEU 25 HA 0.01 0.17 0.55 -0.75 4.35 4.33 2a2vA20 LEU 25 HB2 -0.32 -0.05 0.02 -0.04 1.64 1.25 2a2vA20 LEU 25 HB3 0.18 -0.10 0.12 -0.04 1.64 1.79 2a2vA20 LEU 25 HG 0.02 -0.02 -0.20 -0.04 1.64 1.40 2a2vA20 LEU 25 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 2a2vA20 LEU 25 HD23 0.15 0.01 -0.03 -0.04 0.89 0.98 2a2vA20 LYS 26 H 0.10 0.06 0.02 -0.55 8.42 8.04 2a2vA20 LYS 26 HA -0.05 0.33 0.69 -0.75 4.32 4.53 2a2vA20 LYS 26 HB2 0.03 -0.06 -0.14 -0.04 1.87 1.66 2a2vA20 LYS 26 HB3 0.04 -0.06 0.26 -0.04 1.79 2.00 2a2vA20 LYS 26 HG2 -0.01 0.11 0.21 -0.04 1.46 1.73 2a2vA20 LYS 26 HG3 -0.00 0.08 -0.04 -0.04 1.46 1.45 2a2vA20 LYS 26 HD2 0.02 -0.06 0.03 -0.04 1.69 1.64 2a2vA20 LYS 26 HD3 0.02 0.01 0.10 -0.04 1.68 1.76 2a2vA20 LYS 26 HE2 -0.00 0.02 0.08 -0.04 2.99 3.05 2a2vA20 LYS 26 HE3 0.00 -0.00 0.03 -0.04 2.99 2.97 2a2vA20 TYR 27 H -0.41 0.20 0.06 -0.55 8.29 7.58 2a2vA20 TYR 27 HA 0.04 -0.02 0.73 -0.75 4.56 4.55 2a2vA20 TYR 27 HB2 0.07 -0.10 -0.15 -0.04 3.06 2.84 2a2vA20 TYR 27 HB3 -0.00 0.16 -0.37 -0.04 2.98 2.73 2a2vA20 TYR 27 HD2 0.07 0.01 -0.38 -0.04 7.15 6.81 2a2vA20 TYR 27 HE2 -0.11 0.02 -0.09 -0.04 6.85 6.63 2a2vA20 CYS 28 H 0.25 0.01 0.02 -0.55 8.50 8.24 2a2vA20 CYS 28 HA 0.05 0.26 0.08 -0.75 4.58 4.22 2a2vA20 CYS 28 HB2 0.18 0.02 -0.03 -0.04 2.97 3.09 2a2vA20 CYS 28 HB3 0.11 -0.01 -0.36 -0.04 2.97 2.67 2a2vA20 ALA 29 H 0.11 0.79 0.18 -0.55 8.40 8.93 2a2vA20 ALA 29 HA 0.70 0.03 0.72 -0.75 4.34 5.04 2a2vA20 ALA 29 HB3 0.27 0.03 0.08 -0.04 1.41 1.75 2a2vA20 TRP 30 H 0.25 0.06 0.16 -0.55 7.97 7.88 2a2vA20 TRP 30 HA -0.03 0.42 0.53 -0.75 4.62 4.78 2a2vA20 TRP 30 HB2 -0.10 -0.09 0.19 -0.04 3.23 3.19 2a2vA20 TRP 30 HB3 -0.19 -0.02 0.19 -0.04 3.23 3.17 2a2vA20 TRP 30 HD1 -0.37 -0.11 -0.27 -0.04 7.22 6.42 2a2vA20 TRP 30 HE1 -0.07 -0.10 0.02 -0.04 10.20 10.01 2a2vA20 TRP 30 HE3 -0.01 -0.11 -0.06 -0.04 7.59 7.37 2a2vA20 TRP 30 HZ2 0.09 -0.04 -0.02 -0.04 7.44 7.42 2a2vA20 TRP 30 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.07 2a2vA20 TRP 30 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.10 2a2vA20 ASP 31 H -0.42 0.42 0.08 -0.55 8.40 7.92 2a2vA20 ASP 31 HA -0.24 -0.04 0.58 -0.75 4.63 4.18 2a2vA20 ASP 31 HB2 -0.04 0.16 -0.41 -0.04 2.71 2.37 2a2vA20 ASP 31 HB3 -0.13 -0.01 0.11 -0.04 2.70 2.63 2a2vA20 GLY 32 H -0.49 0.10 0.05 -0.55 8.43 7.55 2a2vA20 GLY 32 HA2 -0.98 0.12 0.57 -0.51 4.01 3.21 2a2vA20 GLY 32 HA3 -1.21 0.01 0.37 -0.51 4.01 2.68 2a2vA20 THR 33 H -0.33 -0.02 0.10 -0.55 8.28 7.48 2a2vA20 THR 33 HA -0.06 0.27 0.79 -0.75 4.39 4.63 2a2vA20 THR 33 HB 0.28 -0.04 0.04 -0.04 4.32 4.55 2a2vA20 THR 33 HG23 0.11 0.02 0.01 -0.04 1.22 1.31 2a2vA20 PHE 34 H -0.57 -0.15 -0.09 -0.55 8.34 6.98 2a2vA20 PHE 34 HA 0.01 0.26 0.55 -0.75 4.62 4.69 2a2vA20 PHE 34 HB2 0.02 0.05 0.03 -0.04 3.15 3.21 2a2vA20 PHE 34 HB3 0.02 0.08 -0.23 -0.04 3.06 2.89 2a2vA20 PHE 34 HD2 0.04 0.02 -0.05 -0.04 7.28 7.24 2a2vA20 PHE 34 HE2 0.05 0.03 0.01 -0.04 7.38 7.42 2a2vA20 PHE 34 HZ 0.01 0.03 0.00 -0.04 7.32 7.32