============================================================================= 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 -1.180 -12.253 -2.284 -99.200 -91.000 TRP6 17 1.020 -3.123 -13.434 -1.675 -99.200 -91.000 HIS 22 0.900 -0.951 -1.084 -2.496 -99.200 -91.000 TYR 25 0.840 4.315 2.769 -6.269 -99.200 -91.000 HIS 26 0.900 0.016 4.097 -1.065 -99.200 -91.000 PHE 27 1.000 5.601 3.345 4.573 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i5oA13 ALA 6 H -0.03 0.46 0.25 -0.55 8.40 8.54 2i5oA13 ALA 6 HA -0.02 -0.05 0.18 -0.75 4.34 3.70 2i5oA13 ALA 6 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2i5oA13 GLU 7 H -0.01 0.09 0.12 -0.55 8.60 8.25 2i5oA13 GLU 7 HA -0.01 0.24 0.61 -0.75 4.29 4.38 2i5oA13 GLU 7 HB2 0.02 -0.07 0.16 -0.04 2.09 2.16 2i5oA13 GLU 7 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 2i5oA13 GLU 7 HG2 0.01 0.07 -0.02 -0.04 2.34 2.36 2i5oA13 GLU 7 HG3 0.01 -0.06 0.02 -0.04 2.34 2.26 2i5oA13 ASP 8 H -0.03 0.05 0.09 -0.55 8.40 7.96 2i5oA13 ASP 8 HA -0.11 0.25 0.78 -0.75 4.63 4.79 2i5oA13 ASP 8 HB2 -0.00 0.02 0.09 -0.04 2.71 2.78 2i5oA13 ASP 8 HB3 -0.25 -0.10 0.23 -0.04 2.70 2.54 2i5oA13 GLN 9 H -0.10 0.14 -0.43 -0.55 8.47 7.53 2i5oA13 GLN 9 HA -0.24 0.27 0.96 -0.75 4.36 4.60 2i5oA13 GLN 9 HB2 -0.08 -0.04 0.01 -0.04 2.15 2.00 2i5oA13 GLN 9 HB3 -0.11 0.05 -0.19 -0.04 2.02 1.72 2i5oA13 GLN 9 HG2 -0.14 0.08 -0.21 -0.04 2.40 2.10 2i5oA13 GLN 9 HG3 -0.08 -0.18 -0.22 -0.04 2.39 1.87 2i5oA13 GLN 9 HE21 -0.06 0.07 -0.10 -0.04 6.97 6.84 2i5oA13 GLN 9 HE22 -0.02 0.02 -0.04 -0.04 7.69 7.60 2i5oA13 VAL 10 H -0.18 0.77 0.13 -0.55 8.24 8.41 2i5oA13 VAL 10 HA -0.08 0.29 0.99 -0.75 4.13 4.58 2i5oA13 VAL 10 HB -0.07 0.07 -0.02 -0.04 2.12 2.05 2i5oA13 VAL 10 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.63 2i5oA13 VAL 10 HG23 -0.13 -0.02 -0.05 -0.04 0.95 0.71 2i5oA13 PRO 11 HA -0.07 0.16 0.43 -0.51 4.44 4.45 2i5oA13 PRO 11 HB2 -0.04 0.02 -0.16 -0.04 2.28 2.05 2i5oA13 PRO 11 HB3 -0.04 0.06 -0.11 -0.04 2.02 1.90 2i5oA13 PRO 11 HG2 -0.04 0.02 0.07 -0.04 2.03 2.04 2i5oA13 PRO 11 HG3 -0.04 0.07 0.03 -0.04 2.03 2.04 2i5oA13 PRO 11 HD2 -0.05 0.10 0.21 -0.04 3.68 3.90 2i5oA13 PRO 11 HD3 -0.05 0.19 0.08 -0.04 3.65 3.82 2i5oA13 CYS 12 H -0.08 0.80 0.34 -0.55 8.50 9.01 2i5oA13 CYS 12 HA -0.06 0.09 0.62 -0.75 4.58 4.47 2i5oA13 CYS 12 HB2 -0.18 0.10 0.15 -0.04 2.97 3.00 2i5oA13 CYS 12 HB3 -0.00 -0.05 0.27 -0.04 2.97 3.15 2i5oA13 GLU 13 H -0.05 0.28 0.21 -0.55 8.60 8.49 2i5oA13 GLU 13 HA -0.04 0.11 0.30 -0.75 4.29 3.90 2i5oA13 GLU 13 HB2 -0.07 -0.01 0.06 -0.04 2.09 2.03 2i5oA13 GLU 13 HB3 -0.05 0.05 0.07 -0.04 1.99 2.02 2i5oA13 GLU 13 HG2 -0.03 0.02 0.05 -0.04 2.34 2.34 2i5oA13 GLU 13 HG3 -0.04 0.07 0.07 -0.04 2.34 2.39 2i5oA13 LYS 14 H -0.13 0.02 -0.36 -0.55 8.42 7.39 2i5oA13 LYS 14 HA -0.17 0.19 0.44 -0.75 4.32 4.03 2i5oA13 LYS 14 HB2 -0.65 -0.06 0.01 -0.04 1.87 1.12 2i5oA13 LYS 14 HB3 -0.86 0.06 0.07 -0.04 1.79 1.02 2i5oA13 LYS 14 HG2 -0.25 0.07 -0.00 -0.04 1.46 1.23 2i5oA13 LYS 14 HG3 -0.24 -0.08 -0.03 -0.04 1.46 1.07 2i5oA13 LYS 14 HD2 -0.46 -0.03 0.01 -0.04 1.69 1.16 2i5oA13 LYS 14 HD3 -0.51 0.03 -0.01 -0.04 1.68 1.16 2i5oA13 LYS 14 HE2 -0.23 -0.03 -0.02 -0.04 2.99 2.67 2i5oA13 LYS 14 HE3 -0.56 0.02 -0.04 -0.04 2.99 2.36 2i5oA13 CYS 15 H -0.04 0.25 -0.44 -0.55 8.50 7.72 2i5oA13 CYS 15 HA 0.04 0.23 0.60 -0.75 4.58 4.69 2i5oA13 CYS 15 HB2 0.13 0.01 0.08 -0.04 2.97 3.15 2i5oA13 CYS 15 HB3 0.30 0.11 -0.12 -0.04 2.97 3.22 2i5oA13 GLY 16 H -0.00 0.70 0.22 -0.55 8.43 8.81 2i5oA13 GLY 16 HA2 -0.01 0.01 0.25 -0.51 4.01 3.74 2i5oA13 GLY 16 HA3 -0.00 0.14 0.58 -0.51 4.01 4.23 2i5oA13 SER 17 H 0.03 0.03 -0.25 -0.55 8.46 7.72 2i5oA13 SER 17 HA -0.01 0.18 0.73 -0.75 4.49 4.64 2i5oA13 SER 17 HB2 0.04 -0.07 -0.03 -0.04 3.95 3.85 2i5oA13 SER 17 HB3 0.01 0.05 -0.05 -0.04 3.93 3.90 2i5oA13 LEU 18 H -0.04 0.20 0.05 -0.55 8.37 8.03 2i5oA13 LEU 18 HA -0.09 0.07 0.39 -0.75 4.35 3.97 2i5oA13 LEU 18 HB2 -0.06 -0.00 0.10 -0.04 1.64 1.65 2i5oA13 LEU 18 HB3 -0.08 -0.03 -0.19 -0.04 1.64 1.30 2i5oA13 LEU 18 HG -0.04 0.03 -0.06 -0.04 1.64 1.53 2i5oA13 LEU 18 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.81 2i5oA13 LEU 18 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.58 2i5oA13 VAL 19 H -0.17 0.67 0.23 -0.55 8.24 8.42 2i5oA13 VAL 19 HA -0.22 0.17 0.68 -0.75 4.13 4.01 2i5oA13 VAL 19 HB -0.28 0.04 0.08 -0.04 2.12 1.92 2i5oA13 VAL 19 HG13 -0.33 0.02 -0.16 -0.04 0.97 0.47 2i5oA13 VAL 19 HG23 -0.65 0.03 -0.06 -0.04 0.95 0.23 2i5oA13 PRO 20 HA -0.64 0.26 0.71 -0.51 4.44 4.27 2i5oA13 PRO 20 HB2 -0.95 -0.15 0.09 -0.04 2.28 1.23 2i5oA13 PRO 20 HB3 -0.82 0.07 0.13 -0.04 2.02 1.37 2i5oA13 PRO 20 HG2 -0.04 0.04 0.10 -0.04 2.03 2.08 2i5oA13 PRO 20 HG3 -0.11 0.10 0.09 -0.04 2.03 2.06 2i5oA13 PRO 20 HD2 -0.18 0.05 0.18 -0.04 3.68 3.70 2i5oA13 PRO 20 HD3 -0.15 0.31 0.26 -0.04 3.65 4.04 2i5oA13 VAL 21 H -0.74 0.80 0.36 -0.55 8.24 8.11 2i5oA13 VAL 21 HA -0.24 0.06 0.26 -0.75 4.13 3.46 2i5oA13 VAL 21 HB -0.23 0.06 0.08 -0.04 2.12 1.99 2i5oA13 VAL 21 HG13 -0.19 0.02 0.10 -0.04 0.97 0.85 2i5oA13 VAL 21 HG23 -0.04 0.01 -0.00 -0.04 0.95 0.88 2i5oA13 TRP 22 H -0.88 0.09 -0.21 -0.55 7.97 6.43 2i5oA13 TRP 22 HA 0.01 0.12 0.41 -0.75 4.62 4.40 2i5oA13 TRP 22 HB2 0.01 0.04 0.04 -0.04 3.23 3.28 2i5oA13 TRP 22 HB3 0.01 0.02 0.09 -0.04 3.23 3.30 2i5oA13 TRP 22 HD1 0.01 0.04 -0.12 -0.04 7.22 7.11 2i5oA13 TRP 22 HE1 -0.00 0.04 0.01 -0.04 10.20 10.20 2i5oA13 TRP 22 HE3 0.00 0.02 0.04 -0.04 7.59 7.61 2i5oA13 TRP 22 HZ2 -0.00 0.03 0.02 -0.04 7.44 7.44 2i5oA13 TRP 22 HZ3 -0.00 0.01 0.04 -0.04 7.13 7.13 2i5oA13 TRP 22 HH2 -0.00 -0.00 0.02 -0.04 7.19 7.16 2i5oA13 ASP 23 H -0.27 0.43 -0.21 -0.55 8.40 7.81 2i5oA13 ASP 23 HA 0.13 0.18 0.90 -0.75 4.63 5.07 2i5oA13 ASP 23 HB2 0.02 0.06 0.08 -0.04 2.71 2.83 2i5oA13 ASP 23 HB3 0.09 -0.06 0.15 -0.04 2.70 2.84 2i5oA13 MET 24 H -0.08 0.30 -0.35 -0.55 8.47 7.78 2i5oA13 MET 24 HA -0.07 -0.01 0.31 -0.75 4.52 4.00 2i5oA13 MET 24 HB2 -0.11 0.16 0.11 -0.04 2.15 2.28 2i5oA13 MET 24 HB3 -0.02 0.02 0.03 -0.04 2.03 2.02 2i5oA13 MET 24 HG2 -0.16 0.01 -0.12 -0.04 2.63 2.32 2i5oA13 MET 24 HG3 -0.08 0.02 -0.05 -0.04 2.56 2.40 2i5oA13 MET 24 HE3 -0.09 -0.00 -0.07 -0.04 2.10 1.89 2i5oA13 PRO 25 HA 0.11 0.07 0.36 -0.51 4.44 4.46 2i5oA13 PRO 25 HB2 0.08 0.05 -0.04 -0.04 2.28 2.34 2i5oA13 PRO 25 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 2i5oA13 PRO 25 HG2 0.08 0.01 0.04 -0.04 2.03 2.12 2i5oA13 PRO 25 HG3 0.07 0.09 0.05 -0.04 2.03 2.20 2i5oA13 PRO 25 HD2 0.05 0.10 -0.25 -0.04 3.68 3.54 2i5oA13 PRO 25 HD3 0.04 0.17 0.10 -0.04 3.65 3.92 2i5oA13 GLU 26 H 0.10 0.20 -0.28 -0.55 8.60 8.07 2i5oA13 GLU 26 HA 0.10 0.05 0.41 -0.75 4.29 4.10 2i5oA13 GLU 26 HB2 0.10 0.19 0.18 -0.04 2.09 2.51 2i5oA13 GLU 26 HB3 0.08 0.00 0.04 -0.04 1.99 2.08 2i5oA13 GLU 26 HG2 0.09 -0.01 0.08 -0.04 2.34 2.46 2i5oA13 GLU 26 HG3 0.09 0.03 0.07 -0.04 2.34 2.49 2i5oA13 HIS 27 H 0.17 0.70 -0.08 -0.55 8.41 8.65 2i5oA13 HIS 27 HA 0.03 0.03 0.44 -0.75 4.63 4.37 2i5oA13 HIS 27 HB2 -0.01 0.03 0.08 -0.04 3.26 3.32 2i5oA13 HIS 27 HB3 0.02 0.12 0.16 -0.04 3.20 3.46 2i5oA13 HIS 27 HD2 0.15 0.00 -0.35 -0.04 6.97 6.72 2i5oA13 HIS 27 HE1 -0.02 0.01 -0.06 -0.04 7.75 7.63 2i5oA13 MET 28 H 0.20 0.72 -0.07 -0.55 8.47 8.79 2i5oA13 MET 28 HA 0.18 0.01 0.56 -0.75 4.52 4.52 2i5oA13 MET 28 HB2 0.17 0.10 0.18 -0.04 2.15 2.55 2i5oA13 MET 28 HB3 0.10 -0.03 0.04 -0.04 2.03 2.10 2i5oA13 MET 28 HG2 0.11 0.08 0.04 -0.04 2.63 2.83 2i5oA13 MET 28 HG3 0.07 -0.01 -0.00 -0.04 2.56 2.57 2i5oA13 MET 28 HE3 -0.23 0.01 0.01 -0.04 2.10 1.85 2i5oA13 ASP 29 H 0.19 0.50 -0.31 -0.55 8.40 8.23 2i5oA13 ASP 29 HA 0.44 -0.01 0.42 -0.75 4.63 4.73 2i5oA13 ASP 29 HB2 0.17 0.01 0.12 -0.04 2.71 2.96 2i5oA13 ASP 29 HB3 0.14 0.18 0.21 -0.04 2.70 3.20 2i5oA13 TYR 30 H 0.15 0.40 -0.24 -0.55 8.29 8.04 2i5oA13 TYR 30 HA -0.03 0.03 0.47 -0.75 4.56 4.28 2i5oA13 TYR 30 HB2 -0.11 0.02 0.14 -0.04 3.06 3.07 2i5oA13 TYR 30 HB3 -0.31 0.16 0.17 -0.04 2.98 2.96 2i5oA13 TYR 30 HD2 -0.26 0.02 -0.06 -0.04 7.15 6.81 2i5oA13 TYR 30 HE2 -0.11 0.01 -0.02 -0.04 6.85 6.68 2i5oA13 HIS 31 H -0.02 0.43 -0.22 -0.55 8.41 8.06 2i5oA13 HIS 31 HA -0.17 0.02 0.49 -0.75 4.63 4.21 2i5oA13 HIS 31 HB2 -0.30 0.13 0.17 -0.04 3.26 3.22 2i5oA13 HIS 31 HB3 -0.23 -0.03 -0.00 -0.04 3.20 2.90 2i5oA13 HIS 31 HD2 0.03 0.01 -0.04 -0.04 6.97 6.92 2i5oA13 HIS 31 HE1 0.02 0.07 -0.11 -0.04 7.75 7.68 2i5oA13 PHE 32 H -0.00 0.49 -0.17 -0.55 8.34 8.11 2i5oA13 PHE 32 HA 0.01 0.02 0.39 -0.75 4.62 4.28 2i5oA13 PHE 32 HB2 0.02 0.09 0.24 -0.04 3.15 3.45 2i5oA13 PHE 32 HB3 0.00 -0.02 0.03 -0.04 3.06 3.03 2i5oA13 PHE 32 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.10 2i5oA13 PHE 32 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 2i5oA13 PHE 32 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 2i5oA13 ALA 33 H 0.06 0.70 -0.03 -0.55 8.40 8.59 2i5oA13 ALA 33 HA 0.01 0.04 0.35 -0.75 4.34 3.98 2i5oA13 ALA 33 HB3 -0.07 0.01 0.11 -0.04 1.41 1.43 2i5oA13 LEU 34 H -0.26 0.63 -0.15 -0.55 8.37 8.05 2i5oA13 LEU 34 HA -0.21 0.01 0.36 -0.75 4.35 3.76 2i5oA13 LEU 34 HB2 -0.72 0.05 0.13 -0.04 1.64 1.06 2i5oA13 LEU 34 HB3 -0.22 0.05 0.20 -0.04 1.64 1.63 2i5oA13 LEU 34 HG -0.08 0.00 -0.13 -0.04 1.64 1.39 2i5oA13 LEU 34 HD13 -0.13 -0.01 0.03 -0.04 0.93 0.77 2i5oA13 LEU 34 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 2i5oA13 GLU 35 H -0.04 0.75 -0.10 -0.55 8.60 8.66 2i5oA13 GLU 35 HA -0.01 0.04 0.55 -0.75 4.29 4.11 2i5oA13 GLU 35 HB2 0.03 0.12 0.15 -0.04 2.09 2.35 2i5oA13 GLU 35 HB3 0.02 -0.08 0.10 -0.04 1.99 1.99 2i5oA13 GLU 35 HG2 -0.00 -0.04 0.04 -0.04 2.34 2.29 2i5oA13 GLU 35 HG3 0.01 0.07 0.08 -0.04 2.34 2.45 2i5oA13 LEU 36 H 0.00 0.36 -0.44 -0.55 8.37 7.75 2i5oA13 LEU 36 HA 0.02 0.04 0.59 -0.75 4.35 4.24 2i5oA13 LEU 36 HB2 0.04 0.03 0.11 -0.04 1.64 1.79 2i5oA13 LEU 36 HB3 0.01 0.14 0.21 -0.04 1.64 1.95 2i5oA13 LEU 36 HG -0.00 0.02 0.04 -0.04 1.64 1.66 2i5oA13 LEU 36 HD13 0.01 -0.02 0.09 -0.04 0.93 0.96 2i5oA13 LEU 36 HD23 0.00 -0.03 -0.00 -0.04 0.89 0.82 2i5oA13 GLN 37 H -0.03 0.28 -0.54 -0.55 8.47 7.63 2i5oA13 GLN 37 HA -0.02 0.08 0.42 -0.75 4.36 4.08 2i5oA13 GLN 37 HB2 -0.05 0.24 0.14 -0.04 2.15 2.45 2i5oA13 GLN 37 HB3 -0.03 -0.09 0.16 -0.04 2.02 2.02 2i5oA13 GLN 37 HG2 -0.08 0.25 0.01 -0.04 2.40 2.54 2i5oA13 GLN 37 HG3 -0.07 -0.10 0.01 -0.04 2.39 2.19 2i5oA13 GLN 37 HE21 -0.03 0.32 -0.08 -0.04 6.97 7.13 2i5oA13 GLN 37 HE22 -0.02 -0.07 -0.07 -0.04 7.69 7.49 2i5oA13 LYS 38 H -0.01 0.24 -0.70 -0.55 8.42 7.40 2i5oA13 LYS 38 HA -0.01 0.14 0.82 -0.75 4.32 4.52 2i5oA13 LYS 38 HB2 -0.00 -0.06 0.12 -0.04 1.87 1.88 2i5oA13 LYS 38 HB3 -0.00 -0.01 0.07 -0.04 1.79 1.80 2i5oA13 LYS 38 HG2 0.00 0.44 0.09 -0.04 1.46 1.95 2i5oA13 LYS 38 HG3 0.00 -0.05 -0.17 -0.04 1.46 1.20 2i5oA13 LYS 38 HD2 0.00 -0.07 0.00 -0.04 1.69 1.58 2i5oA13 LYS 38 HD3 0.00 -0.03 0.04 -0.04 1.68 1.65 2i5oA13 LYS 38 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.91 2i5oA13 LYS 38 HE3 0.01 -0.08 0.01 -0.04 2.99 2.89 2i5oA13 SER 39 H -0.00 0.44 -0.34 -0.55 8.46 8.00 2i5oA13 SER 39 HA -0.00 0.19 0.70 -0.75 4.49 4.63 2i5oA13 SER 39 HB2 -0.00 0.16 0.13 -0.04 3.95 4.20 2i5oA13 SER 39 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90