============================================================================= 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 -0.980 -12.354 -2.097 -99.200 -91.000 TRP6 17 1.020 -2.997 -13.489 -1.673 -99.200 -91.000 HIS 22 0.900 -1.078 -0.834 -2.552 -99.200 -91.000 TYR 25 0.840 3.991 2.370 -6.447 -99.200 -91.000 HIS 26 0.900 -0.034 4.324 -1.173 -99.200 -91.000 PHE 27 1.000 8.608 4.200 4.331 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i5oA12 ALA 6 H 0.02 0.12 0.11 -0.55 8.40 8.10 2i5oA12 ALA 6 HA 0.01 -0.06 0.14 -0.75 4.34 3.68 2i5oA12 ALA 6 HB3 -0.00 0.01 0.09 -0.04 1.41 1.48 2i5oA12 GLU 7 H 0.01 0.15 0.10 -0.55 8.60 8.30 2i5oA12 GLU 7 HA -0.03 0.35 0.85 -0.75 4.29 4.72 2i5oA12 GLU 7 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 2i5oA12 GLU 7 HB3 -0.01 0.03 0.20 -0.04 1.99 2.16 2i5oA12 GLU 7 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.16 2i5oA12 GLU 7 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 2i5oA12 ASP 8 H -0.01 0.09 -0.36 -0.55 8.40 7.57 2i5oA12 ASP 8 HA -0.04 0.22 0.72 -0.75 4.63 4.77 2i5oA12 ASP 8 HB2 0.06 0.03 0.04 -0.04 2.71 2.80 2i5oA12 ASP 8 HB3 0.09 -0.05 0.21 -0.04 2.70 2.90 2i5oA12 GLN 9 H -0.09 0.21 -0.55 -0.55 8.47 7.49 2i5oA12 GLN 9 HA -0.26 0.07 0.80 -0.75 4.36 4.22 2i5oA12 GLN 9 HB2 -0.10 0.05 -0.01 -0.04 2.15 2.05 2i5oA12 GLN 9 HB3 -0.14 0.03 -0.25 -0.04 2.02 1.63 2i5oA12 GLN 9 HG2 -0.29 -0.03 -0.10 -0.04 2.40 1.94 2i5oA12 GLN 9 HG3 -0.16 -0.09 -0.31 -0.04 2.39 1.78 2i5oA12 GLN 9 HE21 -0.04 -0.04 -0.07 -0.04 6.97 6.77 2i5oA12 GLN 9 HE22 -0.03 0.03 -0.05 -0.04 7.69 7.60 2i5oA12 VAL 10 H -0.17 0.70 0.15 -0.55 8.24 8.37 2i5oA12 VAL 10 HA -0.07 0.28 1.04 -0.75 4.13 4.62 2i5oA12 VAL 10 HB -0.06 0.08 0.05 -0.04 2.12 2.15 2i5oA12 VAL 10 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.71 2i5oA12 VAL 10 HG23 -0.09 -0.02 -0.11 -0.04 0.95 0.68 2i5oA12 PRO 11 HA -0.08 0.17 0.47 -0.51 4.44 4.49 2i5oA12 PRO 11 HB2 -0.03 0.02 -0.21 -0.04 2.28 2.01 2i5oA12 PRO 11 HB3 -0.04 0.08 -0.07 -0.04 2.02 1.95 2i5oA12 PRO 11 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 2i5oA12 PRO 11 HG3 -0.03 0.07 0.04 -0.04 2.03 2.06 2i5oA12 PRO 11 HD2 -0.05 0.08 0.23 -0.04 3.68 3.91 2i5oA12 PRO 11 HD3 -0.05 0.19 0.13 -0.04 3.65 3.88 2i5oA12 CYS 12 H -0.09 0.84 0.24 -0.55 8.50 8.94 2i5oA12 CYS 12 HA -0.04 0.10 0.61 -0.75 4.58 4.50 2i5oA12 CYS 12 HB2 -0.21 0.09 0.11 -0.04 2.97 2.91 2i5oA12 CYS 12 HB3 -0.01 -0.01 0.25 -0.04 2.97 3.16 2i5oA12 GLU 13 H -0.01 0.27 0.19 -0.55 8.60 8.51 2i5oA12 GLU 13 HA -0.02 0.10 0.21 -0.75 4.29 3.83 2i5oA12 GLU 13 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 2i5oA12 GLU 13 HB3 -0.02 0.05 0.07 -0.04 1.99 2.05 2i5oA12 GLU 13 HG2 -0.02 0.04 0.04 -0.04 2.34 2.37 2i5oA12 GLU 13 HG3 -0.01 0.01 0.14 -0.04 2.34 2.43 2i5oA12 LYS 14 H -0.03 -0.02 -0.53 -0.55 8.42 7.28 2i5oA12 LYS 14 HA -0.10 0.20 0.53 -0.75 4.32 4.20 2i5oA12 LYS 14 HB2 -0.38 -0.07 0.02 -0.04 1.87 1.40 2i5oA12 LYS 14 HB3 -0.55 0.07 0.01 -0.04 1.79 1.27 2i5oA12 LYS 14 HG2 -0.12 0.07 -0.04 -0.04 1.46 1.33 2i5oA12 LYS 14 HG3 -0.08 -0.08 -0.05 -0.04 1.46 1.20 2i5oA12 LYS 14 HD2 -0.11 -0.04 -0.02 -0.04 1.69 1.49 2i5oA12 LYS 14 HD3 -0.25 0.04 -0.03 -0.04 1.68 1.40 2i5oA12 LYS 14 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 2i5oA12 LYS 14 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2i5oA12 CYS 15 H 0.01 0.18 -0.15 -0.55 8.50 7.99 2i5oA12 CYS 15 HA 0.03 0.31 1.02 -0.75 4.58 5.19 2i5oA12 CYS 15 HB2 0.13 0.03 0.08 -0.04 2.97 3.17 2i5oA12 CYS 15 HB3 0.26 0.05 -0.14 -0.04 2.97 3.09 2i5oA12 GLY 16 H 0.01 0.67 0.17 -0.55 8.43 8.73 2i5oA12 GLY 16 HA2 -0.01 0.01 0.21 -0.51 4.01 3.71 2i5oA12 GLY 16 HA3 0.00 0.16 0.58 -0.51 4.01 4.24 2i5oA12 SER 17 H 0.03 -0.00 -0.31 -0.55 8.46 7.63 2i5oA12 SER 17 HA -0.02 0.13 0.49 -0.75 4.49 4.34 2i5oA12 SER 17 HB2 0.02 -0.08 -0.01 -0.04 3.95 3.84 2i5oA12 SER 17 HB3 -0.01 0.06 -0.03 -0.04 3.93 3.91 2i5oA12 LEU 18 H -0.05 0.16 0.11 -0.55 8.37 8.05 2i5oA12 LEU 18 HA -0.10 0.09 0.50 -0.75 4.35 4.08 2i5oA12 LEU 18 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 2i5oA12 LEU 18 HB3 -0.09 0.01 -0.18 -0.04 1.64 1.33 2i5oA12 LEU 18 HG -0.04 0.02 -0.00 -0.04 1.64 1.57 2i5oA12 LEU 18 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.82 2i5oA12 LEU 18 HD23 -0.05 0.01 -0.21 -0.04 0.89 0.60 2i5oA12 VAL 19 H -0.18 0.78 0.29 -0.55 8.24 8.59 2i5oA12 VAL 19 HA -0.22 0.22 0.92 -0.75 4.13 4.29 2i5oA12 VAL 19 HB -0.30 0.01 0.03 -0.04 2.12 1.82 2i5oA12 VAL 19 HG13 -0.27 0.02 -0.14 -0.04 0.97 0.54 2i5oA12 VAL 19 HG23 -0.74 0.03 -0.18 -0.04 0.95 0.03 2i5oA12 PRO 20 HA -0.63 0.21 0.72 -0.51 4.44 4.23 2i5oA12 PRO 20 HB2 -1.32 -0.17 0.08 -0.04 2.28 0.83 2i5oA12 PRO 20 HB3 -1.79 0.10 0.16 -0.04 2.02 0.45 2i5oA12 PRO 20 HG2 -0.25 0.06 0.09 -0.04 2.03 1.89 2i5oA12 PRO 20 HG3 -0.32 0.10 0.08 -0.04 2.03 1.85 2i5oA12 PRO 20 HD2 -0.25 0.05 0.21 -0.04 3.68 3.65 2i5oA12 PRO 20 HD3 -0.21 0.28 0.21 -0.04 3.65 3.89 2i5oA12 VAL 21 H -0.58 0.88 0.34 -0.55 8.24 8.32 2i5oA12 VAL 21 HA -0.16 0.08 0.31 -0.75 4.13 3.61 2i5oA12 VAL 21 HB -0.13 0.02 0.08 -0.04 2.12 2.05 2i5oA12 VAL 21 HG13 0.08 0.02 0.07 -0.04 0.97 1.10 2i5oA12 VAL 21 HG23 -0.00 0.01 0.04 -0.04 0.95 0.96 2i5oA12 TRP 22 H -0.50 0.10 -0.20 -0.55 7.97 6.82 2i5oA12 TRP 22 HA 0.00 0.15 0.52 -0.75 4.62 4.54 2i5oA12 TRP 22 HB2 0.00 0.04 0.08 -0.04 3.23 3.31 2i5oA12 TRP 22 HB3 0.00 0.01 0.08 -0.04 3.23 3.28 2i5oA12 TRP 22 HD1 0.00 0.03 -0.20 -0.04 7.22 7.00 2i5oA12 TRP 22 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 2i5oA12 TRP 22 HE3 -0.00 -0.01 0.05 -0.04 7.59 7.59 2i5oA12 TRP 22 HZ2 -0.01 0.03 0.02 -0.04 7.44 7.44 2i5oA12 TRP 22 HZ3 -0.00 -0.01 0.05 -0.04 7.13 7.12 2i5oA12 TRP 22 HH2 -0.01 0.01 0.01 -0.04 7.19 7.17 2i5oA12 ASP 23 H -0.36 0.45 -0.30 -0.55 8.40 7.64 2i5oA12 ASP 23 HA 0.10 0.14 0.74 -0.75 4.63 4.86 2i5oA12 ASP 23 HB2 -0.20 0.07 0.09 -0.04 2.71 2.63 2i5oA12 ASP 23 HB3 -0.00 -0.05 0.09 -0.04 2.70 2.70 2i5oA12 MET 24 H -0.08 0.27 -0.34 -0.55 8.47 7.77 2i5oA12 MET 24 HA -0.02 -0.01 0.31 -0.75 4.52 4.04 2i5oA12 MET 24 HB2 -0.02 0.25 0.14 -0.04 2.15 2.47 2i5oA12 MET 24 HB3 -0.00 -0.05 -0.03 -0.04 2.03 1.91 2i5oA12 MET 24 HG2 -0.15 0.16 -0.20 -0.04 2.63 2.39 2i5oA12 MET 24 HG3 -0.08 -0.01 -0.05 -0.04 2.56 2.39 2i5oA12 MET 24 HE3 -0.01 -0.03 -0.04 -0.04 2.10 1.97 2i5oA12 PRO 25 HA 0.05 0.07 0.35 -0.51 4.44 4.39 2i5oA12 PRO 25 HB2 0.05 0.02 0.01 -0.04 2.28 2.32 2i5oA12 PRO 25 HB3 0.03 0.05 0.06 -0.04 2.02 2.11 2i5oA12 PRO 25 HG2 0.05 0.09 0.05 -0.04 2.03 2.18 2i5oA12 PRO 25 HG3 0.04 0.05 0.05 -0.04 2.03 2.13 2i5oA12 PRO 25 HD2 0.06 0.18 -0.23 -0.04 3.68 3.65 2i5oA12 PRO 25 HD3 0.03 0.20 0.09 -0.04 3.65 3.94 2i5oA12 GLU 26 H 0.07 0.20 -0.30 -0.55 8.60 8.03 2i5oA12 GLU 26 HA 0.06 0.04 0.39 -0.75 4.29 4.03 2i5oA12 GLU 26 HB2 0.08 0.23 0.20 -0.04 2.09 2.56 2i5oA12 GLU 26 HB3 0.07 -0.01 0.06 -0.04 1.99 2.07 2i5oA12 GLU 26 HG2 0.08 -0.00 0.07 -0.04 2.34 2.45 2i5oA12 GLU 26 HG3 0.09 0.02 0.09 -0.04 2.34 2.50 2i5oA12 HIS 27 H 0.15 0.73 -0.04 -0.55 8.41 8.70 2i5oA12 HIS 27 HA -0.01 0.03 0.38 -0.75 4.63 4.27 2i5oA12 HIS 27 HB2 -0.04 0.02 0.07 -0.04 3.26 3.27 2i5oA12 HIS 27 HB3 0.00 0.09 0.12 -0.04 3.20 3.36 2i5oA12 HIS 27 HD2 0.15 -0.00 -0.29 -0.04 6.97 6.78 2i5oA12 HIS 27 HE1 -0.07 0.01 -0.06 -0.04 7.75 7.60 2i5oA12 MET 28 H 0.19 0.79 -0.04 -0.55 8.47 8.86 2i5oA12 MET 28 HA 0.32 0.01 0.58 -0.75 4.52 4.67 2i5oA12 MET 28 HB2 0.12 0.08 0.10 -0.04 2.15 2.41 2i5oA12 MET 28 HB3 0.18 -0.04 0.09 -0.04 2.03 2.21 2i5oA12 MET 28 HG2 0.15 0.23 0.06 -0.04 2.63 3.03 2i5oA12 MET 28 HG3 0.10 -0.02 -0.03 -0.04 2.56 2.57 2i5oA12 MET 28 HE3 0.09 0.01 0.01 -0.04 2.10 2.16 2i5oA12 ASP 29 H 0.11 0.50 -0.32 -0.55 8.40 8.14 2i5oA12 ASP 29 HA 0.10 0.01 0.46 -0.75 4.63 4.44 2i5oA12 ASP 29 HB2 -0.00 0.06 0.12 -0.04 2.71 2.84 2i5oA12 ASP 29 HB3 0.05 0.16 0.17 -0.04 2.70 3.04 2i5oA12 TYR 30 H 0.14 0.38 -0.25 -0.55 8.29 8.01 2i5oA12 TYR 30 HA -0.03 0.04 0.52 -0.75 4.56 4.34 2i5oA12 TYR 30 HB2 -0.12 0.05 0.15 -0.04 3.06 3.10 2i5oA12 TYR 30 HB3 -0.33 0.19 0.20 -0.04 2.98 2.99 2i5oA12 TYR 30 HD2 -0.22 0.01 -0.12 -0.04 7.15 6.79 2i5oA12 TYR 30 HE2 -0.09 0.00 -0.03 -0.04 6.85 6.69 2i5oA12 HIS 31 H 0.11 0.43 -0.14 -0.55 8.41 8.27 2i5oA12 HIS 31 HA 0.06 0.04 0.43 -0.75 4.63 4.41 2i5oA12 HIS 31 HB2 0.10 0.08 0.11 -0.04 3.26 3.52 2i5oA12 HIS 31 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.18 2i5oA12 HIS 31 HD2 0.15 -0.01 -0.03 -0.04 6.97 7.03 2i5oA12 HIS 31 HE1 0.06 0.04 -0.10 -0.04 7.75 7.70 2i5oA12 PHE 32 H 0.28 0.39 -0.38 -0.55 8.34 8.07 2i5oA12 PHE 32 HA 0.04 0.02 0.29 -0.75 4.62 4.22 2i5oA12 PHE 32 HB2 0.05 0.16 0.16 -0.04 3.15 3.48 2i5oA12 PHE 32 HB3 0.02 0.10 0.19 -0.04 3.06 3.32 2i5oA12 PHE 32 HD2 0.02 0.01 -0.12 -0.04 7.28 7.14 2i5oA12 PHE 32 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2i5oA12 PHE 32 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.27 2i5oA12 ALA 33 H 0.17 0.60 -0.11 -0.55 8.40 8.51 2i5oA12 ALA 33 HA 0.09 0.03 0.43 -0.75 4.34 4.13 2i5oA12 ALA 33 HB3 -0.05 0.03 0.13 -0.04 1.41 1.48 2i5oA12 LEU 34 H -0.08 0.56 -0.17 -0.55 8.37 8.14 2i5oA12 LEU 34 HA -0.09 -0.00 0.28 -0.75 4.35 3.79 2i5oA12 LEU 34 HB2 -0.19 0.08 0.11 -0.04 1.64 1.60 2i5oA12 LEU 34 HB3 0.03 0.07 0.13 -0.04 1.64 1.82 2i5oA12 LEU 34 HG 0.02 0.01 -0.16 -0.04 1.64 1.47 2i5oA12 LEU 34 HD13 -0.05 -0.01 0.00 -0.04 0.93 0.83 2i5oA12 LEU 34 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.89 2i5oA12 GLU 35 H -0.02 0.67 -0.27 -0.55 8.60 8.43 2i5oA12 GLU 35 HA -0.04 0.08 0.55 -0.75 4.29 4.13 2i5oA12 GLU 35 HB2 -0.12 0.10 0.10 -0.04 2.09 2.13 2i5oA12 GLU 35 HB3 -0.10 -0.05 0.07 -0.04 1.99 1.86 2i5oA12 GLU 35 HG2 -0.02 -0.01 -0.01 -0.04 2.34 2.26 2i5oA12 GLU 35 HG3 0.04 0.02 -0.02 -0.04 2.34 2.34 2i5oA12 LEU 36 H -0.08 0.40 -0.21 -0.55 8.37 7.94 2i5oA12 LEU 36 HA -0.10 0.07 0.66 -0.75 4.35 4.23 2i5oA12 LEU 36 HB2 -0.09 0.09 0.14 -0.04 1.64 1.74 2i5oA12 LEU 36 HB3 -0.00 0.07 0.21 -0.04 1.64 1.87 2i5oA12 LEU 36 HG 0.07 -0.06 0.02 -0.04 1.64 1.62 2i5oA12 LEU 36 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.82 2i5oA12 LEU 36 HD23 -0.04 -0.01 0.06 -0.04 0.89 0.86 2i5oA12 GLN 37 H -0.04 0.55 -0.12 -0.55 8.47 8.31 2i5oA12 GLN 37 HA -0.02 0.07 0.55 -0.75 4.36 4.21 2i5oA12 GLN 37 HB2 -0.04 0.11 0.05 -0.04 2.15 2.23 2i5oA12 GLN 37 HB3 -0.03 -0.06 0.13 -0.04 2.02 2.02 2i5oA12 GLN 37 HG2 -0.03 0.22 0.05 -0.04 2.40 2.60 2i5oA12 GLN 37 HG3 -0.05 -0.08 -0.04 -0.04 2.39 2.18 2i5oA12 GLN 37 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2i5oA12 GLN 37 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.60 2i5oA12 LYS 38 H -0.04 -0.00 -1.06 -0.55 8.42 6.76 2i5oA12 LYS 38 HA -0.03 0.08 0.33 -0.75 4.32 3.95 2i5oA12 LYS 38 HB2 -0.02 -0.09 0.08 -0.04 1.87 1.79 2i5oA12 LYS 38 HB3 -0.03 0.05 -0.14 -0.04 1.79 1.64 2i5oA12 LYS 38 HG2 -0.02 0.14 -0.28 -0.04 1.46 1.26 2i5oA12 LYS 38 HG3 -0.02 0.03 -0.17 -0.04 1.46 1.25 2i5oA12 LYS 38 HD2 -0.02 -0.07 -0.04 -0.04 1.69 1.52 2i5oA12 LYS 38 HD3 -0.02 -0.03 -0.06 -0.04 1.68 1.54 2i5oA12 LYS 38 HE2 -0.01 -0.08 -0.02 -0.04 2.99 2.83 2i5oA12 LYS 38 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2i5oA12 SER 39 H -0.02 0.36 -0.82 -0.55 8.46 7.44 2i5oA12 SER 39 HA -0.01 0.01 0.15 -0.75 4.49 3.89 2i5oA12 SER 39 HB2 0.00 0.21 0.16 -0.04 3.95 4.28 2i5oA12 SER 39 HB3 0.01 -0.07 0.07 -0.04 3.93 3.89