============================================================================= 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. TRP 17 1.040 -1.049 -12.253 -2.234 -99.200 -91.000 TRP6 17 1.020 -3.145 -13.202 -1.739 -99.200 -91.000 HIS 22 0.900 -1.091 -0.989 -2.393 -99.200 -91.000 TYR 25 0.840 4.211 2.395 -6.348 -99.200 -91.000 HIS 26 0.900 -0.082 4.164 -1.055 -99.200 -91.000 PHE 27 1.000 8.497 4.424 4.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i5oA9 ALA 6 H 0.03 0.21 0.11 -0.55 8.40 8.21 2i5oA9 ALA 6 HA 0.02 -0.11 0.23 -0.75 4.34 3.73 2i5oA9 ALA 6 HB3 0.01 0.01 0.02 -0.04 1.41 1.42 2i5oA9 GLU 7 H 0.00 0.16 0.10 -0.55 8.60 8.32 2i5oA9 GLU 7 HA -0.02 0.10 0.30 -0.75 4.29 3.92 2i5oA9 GLU 7 HB2 -0.00 0.23 -0.01 -0.04 2.09 2.27 2i5oA9 GLU 7 HB3 -0.02 0.02 0.19 -0.04 1.99 2.14 2i5oA9 GLU 7 HG2 -0.01 0.03 0.03 -0.04 2.34 2.35 2i5oA9 GLU 7 HG3 -0.00 -0.09 -0.20 -0.04 2.34 2.00 2i5oA9 ASP 8 H 0.00 0.07 -0.32 -0.55 8.40 7.60 2i5oA9 ASP 8 HA -0.03 0.24 0.69 -0.75 4.63 4.78 2i5oA9 ASP 8 HB2 0.12 0.00 0.01 -0.04 2.71 2.81 2i5oA9 ASP 8 HB3 0.15 -0.09 0.19 -0.04 2.70 2.91 2i5oA9 GLN 9 H -0.08 0.08 -0.68 -0.55 8.47 7.25 2i5oA9 GLN 9 HA -0.29 0.12 0.67 -0.75 4.36 4.11 2i5oA9 GLN 9 HB2 -0.09 -0.04 0.02 -0.04 2.15 2.00 2i5oA9 GLN 9 HB3 -0.15 0.10 -0.39 -0.04 2.02 1.55 2i5oA9 GLN 9 HG2 -0.25 0.02 -0.12 -0.04 2.40 2.00 2i5oA9 GLN 9 HG3 -0.09 -0.13 -0.28 -0.04 2.39 1.85 2i5oA9 GLN 9 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2i5oA9 GLN 9 HE22 0.00 0.03 -0.02 -0.04 7.69 7.65 2i5oA9 VAL 10 H -0.18 0.59 0.06 -0.55 8.24 8.15 2i5oA9 VAL 10 HA -0.07 0.25 0.90 -0.75 4.13 4.45 2i5oA9 VAL 10 HB -0.06 0.08 0.01 -0.04 2.12 2.11 2i5oA9 VAL 10 HG13 -0.06 -0.01 -0.07 -0.04 0.97 0.80 2i5oA9 VAL 10 HG23 -0.10 -0.03 -0.03 -0.04 0.95 0.75 2i5oA9 PRO 11 HA -0.07 0.18 0.33 -0.51 4.44 4.37 2i5oA9 PRO 11 HB2 -0.03 0.03 -0.20 -0.04 2.28 2.03 2i5oA9 PRO 11 HB3 -0.04 0.08 -0.09 -0.04 2.02 1.94 2i5oA9 PRO 11 HG2 -0.03 0.01 0.08 -0.04 2.03 2.05 2i5oA9 PRO 11 HG3 -0.03 0.06 0.05 -0.04 2.03 2.07 2i5oA9 PRO 11 HD2 -0.05 0.08 0.22 -0.04 3.68 3.89 2i5oA9 PRO 11 HD3 -0.05 0.19 0.20 -0.04 3.65 3.94 2i5oA9 CYS 12 H -0.08 0.80 0.28 -0.55 8.50 8.95 2i5oA9 CYS 12 HA -0.05 0.08 0.51 -0.75 4.58 4.36 2i5oA9 CYS 12 HB2 -0.20 0.11 0.13 -0.04 2.97 2.98 2i5oA9 CYS 12 HB3 0.01 -0.10 0.25 -0.04 2.97 3.09 2i5oA9 GLU 13 H -0.03 0.25 0.23 -0.55 8.60 8.51 2i5oA9 GLU 13 HA -0.02 0.12 0.32 -0.75 4.29 3.95 2i5oA9 GLU 13 HB2 -0.02 0.06 0.15 -0.04 2.09 2.24 2i5oA9 GLU 13 HB3 -0.03 -0.02 0.11 -0.04 1.99 2.01 2i5oA9 GLU 13 HG2 -0.03 0.02 -0.06 -0.04 2.34 2.23 2i5oA9 GLU 13 HG3 -0.02 0.02 0.07 -0.04 2.34 2.36 2i5oA9 LYS 14 H -0.06 0.01 -0.32 -0.55 8.42 7.50 2i5oA9 LYS 14 HA -0.12 0.21 0.36 -0.75 4.32 4.02 2i5oA9 LYS 14 HB2 -0.51 -0.06 0.01 -0.04 1.87 1.27 2i5oA9 LYS 14 HB3 -0.75 0.06 0.07 -0.04 1.79 1.13 2i5oA9 LYS 14 HG2 -0.15 0.07 -0.02 -0.04 1.46 1.32 2i5oA9 LYS 14 HG3 -0.13 -0.08 -0.04 -0.04 1.46 1.17 2i5oA9 LYS 14 HD2 -0.15 -0.03 -0.00 -0.04 1.69 1.46 2i5oA9 LYS 14 HD3 -0.27 0.04 -0.02 -0.04 1.68 1.38 2i5oA9 LYS 14 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 2i5oA9 LYS 14 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.91 2i5oA9 CYS 15 H 0.01 0.17 -0.45 -0.55 8.50 7.69 2i5oA9 CYS 15 HA 0.06 0.23 0.51 -0.75 4.58 4.63 2i5oA9 CYS 15 HB2 0.14 0.01 0.11 -0.04 2.97 3.19 2i5oA9 CYS 15 HB3 0.33 0.13 -0.07 -0.04 2.97 3.31 2i5oA9 GLY 16 H 0.02 0.66 0.19 -0.55 8.43 8.76 2i5oA9 GLY 16 HA2 -0.00 0.03 0.25 -0.51 4.01 3.78 2i5oA9 GLY 16 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 2i5oA9 SER 17 H 0.03 0.01 -0.26 -0.55 8.46 7.70 2i5oA9 SER 17 HA -0.01 0.14 0.47 -0.75 4.49 4.33 2i5oA9 SER 17 HB2 0.03 -0.07 -0.01 -0.04 3.95 3.85 2i5oA9 SER 17 HB3 0.00 0.06 -0.07 -0.04 3.93 3.88 2i5oA9 LEU 18 H -0.04 0.18 0.07 -0.55 8.37 8.04 2i5oA9 LEU 18 HA -0.09 0.07 0.26 -0.75 4.35 3.84 2i5oA9 LEU 18 HB2 -0.06 -0.02 0.12 -0.04 1.64 1.63 2i5oA9 LEU 18 HB3 -0.08 0.03 -0.22 -0.04 1.64 1.34 2i5oA9 LEU 18 HG -0.04 0.03 -0.01 -0.04 1.64 1.59 2i5oA9 LEU 18 HD13 -0.03 -0.00 -0.01 -0.04 0.93 0.85 2i5oA9 LEU 18 HD23 -0.05 0.02 -0.12 -0.04 0.89 0.71 2i5oA9 VAL 19 H -0.17 0.76 0.12 -0.55 8.24 8.40 2i5oA9 VAL 19 HA -0.21 0.18 0.63 -0.75 4.13 3.98 2i5oA9 VAL 19 HB -0.33 0.02 0.04 -0.04 2.12 1.81 2i5oA9 VAL 19 HG13 -0.34 0.02 -0.16 -0.04 0.97 0.45 2i5oA9 VAL 19 HG23 -0.64 0.04 -0.12 -0.04 0.95 0.20 2i5oA9 PRO 20 HA -0.73 0.20 0.71 -0.51 4.44 4.11 2i5oA9 PRO 20 HB2 -1.14 -0.14 0.14 -0.04 2.28 1.11 2i5oA9 PRO 20 HB3 -1.78 0.08 0.15 -0.04 2.02 0.43 2i5oA9 PRO 20 HG2 -0.18 0.05 0.10 -0.04 2.03 1.96 2i5oA9 PRO 20 HG3 -0.27 0.08 0.10 -0.04 2.03 1.90 2i5oA9 PRO 20 HD2 -0.23 0.07 0.20 -0.04 3.68 3.67 2i5oA9 PRO 20 HD3 -0.20 0.32 0.25 -0.04 3.65 3.98 2i5oA9 VAL 21 H -0.61 0.86 0.41 -0.55 8.24 8.35 2i5oA9 VAL 21 HA -0.19 0.06 0.32 -0.75 4.13 3.57 2i5oA9 VAL 21 HB -0.14 0.04 0.12 -0.04 2.12 2.10 2i5oA9 VAL 21 HG13 0.08 0.03 0.07 -0.04 0.97 1.11 2i5oA9 VAL 21 HG23 -0.01 0.01 0.04 -0.04 0.95 0.95 2i5oA9 TRP 22 H -0.58 0.10 -0.25 -0.55 7.97 6.70 2i5oA9 TRP 22 HA 0.00 0.15 0.59 -0.75 4.62 4.61 2i5oA9 TRP 22 HB2 0.00 0.04 0.07 -0.04 3.23 3.30 2i5oA9 TRP 22 HB3 0.00 0.02 0.08 -0.04 3.23 3.29 2i5oA9 TRP 22 HD1 0.00 0.03 -0.17 -0.04 7.22 7.04 2i5oA9 TRP 22 HE1 -0.00 0.03 -0.00 -0.04 10.20 10.18 2i5oA9 TRP 22 HE3 -0.00 0.00 0.04 -0.04 7.59 7.59 2i5oA9 TRP 22 HZ2 -0.00 0.03 0.02 -0.04 7.44 7.44 2i5oA9 TRP 22 HZ3 -0.00 0.00 0.04 -0.04 7.13 7.13 2i5oA9 TRP 22 HH2 -0.00 0.00 0.00 -0.04 7.19 7.15 2i5oA9 ASP 23 H -0.42 0.47 -0.19 -0.55 8.40 7.72 2i5oA9 ASP 23 HA 0.09 0.16 0.84 -0.75 4.63 4.96 2i5oA9 ASP 23 HB2 -0.15 0.08 0.08 -0.04 2.71 2.67 2i5oA9 ASP 23 HB3 0.02 -0.06 0.12 -0.04 2.70 2.75 2i5oA9 MET 24 H -0.10 0.22 -0.39 -0.55 8.47 7.65 2i5oA9 MET 24 HA -0.05 -0.01 0.31 -0.75 4.52 4.02 2i5oA9 MET 24 HB2 -0.06 0.31 0.16 -0.04 2.15 2.51 2i5oA9 MET 24 HB3 -0.01 -0.02 -0.04 -0.04 2.03 1.92 2i5oA9 MET 24 HG2 -0.17 0.06 -0.20 -0.04 2.63 2.28 2i5oA9 MET 24 HG3 -0.08 0.01 -0.03 -0.04 2.56 2.41 2i5oA9 MET 24 HE3 -0.14 0.02 -0.11 -0.04 2.10 1.83 2i5oA9 PRO 25 HA 0.05 0.07 0.36 -0.51 4.44 4.42 2i5oA9 PRO 25 HB2 0.04 0.05 -0.03 -0.04 2.28 2.29 2i5oA9 PRO 25 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 2i5oA9 PRO 25 HG2 0.06 0.03 0.03 -0.04 2.03 2.10 2i5oA9 PRO 25 HG3 0.05 0.09 0.05 -0.04 2.03 2.18 2i5oA9 PRO 25 HD2 0.04 0.08 -0.34 -0.04 3.68 3.42 2i5oA9 PRO 25 HD3 0.03 0.19 0.09 -0.04 3.65 3.91 2i5oA9 GLU 26 H 0.07 0.20 -0.26 -0.55 8.60 8.06 2i5oA9 GLU 26 HA 0.07 0.05 0.41 -0.75 4.29 4.06 2i5oA9 GLU 26 HB2 0.08 0.16 0.17 -0.04 2.09 2.45 2i5oA9 GLU 26 HB3 0.06 0.00 0.03 -0.04 1.99 2.04 2i5oA9 GLU 26 HG2 0.06 -0.03 0.06 -0.04 2.34 2.40 2i5oA9 GLU 26 HG3 0.07 0.03 0.07 -0.04 2.34 2.47 2i5oA9 HIS 27 H 0.15 0.73 -0.08 -0.55 8.41 8.66 2i5oA9 HIS 27 HA 0.02 0.03 0.44 -0.75 4.63 4.37 2i5oA9 HIS 27 HB2 -0.03 0.04 0.05 -0.04 3.26 3.28 2i5oA9 HIS 27 HB3 0.02 0.09 0.13 -0.04 3.20 3.39 2i5oA9 HIS 27 HD2 0.21 -0.00 -0.32 -0.04 6.97 6.82 2i5oA9 HIS 27 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.63 2i5oA9 MET 28 H 0.20 0.76 -0.05 -0.55 8.47 8.83 2i5oA9 MET 28 HA 0.33 0.01 0.58 -0.75 4.52 4.69 2i5oA9 MET 28 HB2 0.12 0.08 0.11 -0.04 2.15 2.42 2i5oA9 MET 28 HB3 0.16 -0.04 0.09 -0.04 2.03 2.20 2i5oA9 MET 28 HG2 0.17 -0.11 0.02 -0.04 2.63 2.68 2i5oA9 MET 28 HG3 0.11 0.29 0.03 -0.04 2.56 2.95 2i5oA9 MET 28 HE3 0.07 -0.01 0.01 -0.04 2.10 2.12 2i5oA9 ASP 29 H 0.13 0.46 -0.31 -0.55 8.40 8.13 2i5oA9 ASP 29 HA 0.09 0.01 0.43 -0.75 4.63 4.41 2i5oA9 ASP 29 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 2i5oA9 ASP 29 HB3 0.07 0.16 0.22 -0.04 2.70 3.11 2i5oA9 TYR 30 H 0.17 0.44 -0.20 -0.55 8.29 8.15 2i5oA9 TYR 30 HA -0.01 0.03 0.48 -0.75 4.56 4.31 2i5oA9 TYR 30 HB2 -0.08 0.05 0.14 -0.04 3.06 3.14 2i5oA9 TYR 30 HB3 -0.23 0.15 0.19 -0.04 2.98 3.05 2i5oA9 TYR 30 HD2 -0.21 0.02 -0.09 -0.04 7.15 6.83 2i5oA9 TYR 30 HE2 -0.10 0.00 -0.02 -0.04 6.85 6.69 2i5oA9 HIS 31 H 0.18 0.46 -0.17 -0.55 8.41 8.34 2i5oA9 HIS 31 HA 0.01 0.03 0.47 -0.75 4.63 4.38 2i5oA9 HIS 31 HB2 0.10 0.09 0.13 -0.04 3.26 3.54 2i5oA9 HIS 31 HB3 0.03 -0.01 -0.02 -0.04 3.20 3.16 2i5oA9 HIS 31 HD2 0.15 0.04 -0.06 -0.04 6.97 7.06 2i5oA9 HIS 31 HE1 0.06 0.09 -0.11 -0.04 7.75 7.75 2i5oA9 PHE 32 H 0.28 0.39 -0.40 -0.55 8.34 8.06 2i5oA9 PHE 32 HA 0.03 0.03 0.30 -0.75 4.62 4.22 2i5oA9 PHE 32 HB2 0.04 0.15 0.16 -0.04 3.15 3.46 2i5oA9 PHE 32 HB3 0.02 0.10 0.22 -0.04 3.06 3.35 2i5oA9 PHE 32 HD2 0.01 0.01 -0.13 -0.04 7.28 7.13 2i5oA9 PHE 32 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 2i5oA9 PHE 32 HZ 0.00 -0.01 -0.02 -0.04 7.32 7.25 2i5oA9 ALA 33 H 0.17 0.61 -0.05 -0.55 8.40 8.58 2i5oA9 ALA 33 HA 0.10 0.04 0.34 -0.75 4.34 4.06 2i5oA9 ALA 33 HB3 -0.02 0.02 0.12 -0.04 1.41 1.48 2i5oA9 LEU 34 H -0.12 0.52 -0.23 -0.55 8.37 7.99 2i5oA9 LEU 34 HA -0.13 0.01 0.43 -0.75 4.35 3.90 2i5oA9 LEU 34 HB2 -0.38 0.08 0.15 -0.04 1.64 1.44 2i5oA9 LEU 34 HB3 -0.08 0.06 0.20 -0.04 1.64 1.78 2i5oA9 LEU 34 HG -0.04 -0.01 -0.07 -0.04 1.64 1.48 2i5oA9 LEU 34 HD13 -0.12 -0.02 0.06 -0.04 0.93 0.82 2i5oA9 LEU 34 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.82 2i5oA9 GLU 35 H -0.04 0.77 -0.10 -0.55 8.60 8.68 2i5oA9 GLU 35 HA -0.05 0.00 0.56 -0.75 4.29 4.05 2i5oA9 GLU 35 HB2 -0.10 0.14 0.11 -0.04 2.09 2.20 2i5oA9 GLU 35 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.92 2i5oA9 GLU 35 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.30 2i5oA9 GLU 35 HG3 0.05 -0.02 0.05 -0.04 2.34 2.37 2i5oA9 LEU 36 H -0.09 0.23 -0.48 -0.55 8.37 7.49 2i5oA9 LEU 36 HA -0.11 0.05 0.65 -0.75 4.35 4.18 2i5oA9 LEU 36 HB2 -0.08 0.07 0.07 -0.04 1.64 1.66 2i5oA9 LEU 36 HB3 -0.01 0.20 0.25 -0.04 1.64 2.03 2i5oA9 LEU 36 HG 0.00 -0.03 0.05 -0.04 1.64 1.62 2i5oA9 LEU 36 HD13 0.16 -0.04 -0.03 -0.04 0.93 0.99 2i5oA9 LEU 36 HD23 0.01 -0.00 -0.16 -0.04 0.89 0.69 2i5oA9 GLN 37 H -0.05 0.26 -0.30 -0.55 8.47 7.83 2i5oA9 GLN 37 HA -0.03 0.07 0.56 -0.75 4.36 4.21 2i5oA9 GLN 37 HB2 -0.04 0.15 0.25 -0.04 2.15 2.47 2i5oA9 GLN 37 HB3 -0.03 -0.09 0.07 -0.04 2.02 1.92 2i5oA9 GLN 37 HG2 -0.03 -0.06 0.03 -0.04 2.40 2.30 2i5oA9 GLN 37 HG3 -0.05 0.37 0.15 -0.04 2.39 2.82 2i5oA9 GLN 37 HE21 -0.04 -0.01 -0.01 -0.04 6.97 6.88 2i5oA9 GLN 37 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.54 2i5oA9 LYS 38 H -0.04 0.52 0.13 -0.55 8.42 8.48 2i5oA9 LYS 38 HA -0.03 0.01 0.30 -0.75 4.32 3.85 2i5oA9 LYS 38 HB2 -0.03 -0.10 0.17 -0.04 1.87 1.87 2i5oA9 LYS 38 HB3 -0.05 0.29 0.02 -0.04 1.79 2.01 2i5oA9 LYS 38 HG2 -0.04 0.15 -0.65 -0.04 1.46 0.88 2i5oA9 LYS 38 HG3 -0.03 -0.07 -0.01 -0.04 1.46 1.32 2i5oA9 LYS 38 HD2 -0.05 0.10 -0.02 -0.04 1.69 1.67 2i5oA9 LYS 38 HD3 -0.03 -0.06 -0.03 -0.04 1.68 1.51 2i5oA9 LYS 38 HE2 -0.03 -0.05 0.04 -0.04 2.99 2.91 2i5oA9 LYS 38 HE3 -0.03 -0.00 0.05 -0.04 2.99 2.96 2i5oA9 SER 39 H -0.02 0.04 -0.43 -0.55 8.46 7.50 2i5oA9 SER 39 HA -0.01 0.16 0.23 -0.75 4.49 4.11 2i5oA9 SER 39 HB2 -0.02 -0.03 0.03 -0.04 3.95 3.90 2i5oA9 SER 39 HB3 -0.01 -0.00 0.04 -0.04 3.93 3.91