============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 17 0.840 1.833 -3.518 0.007 -99.200 -91.000 HIS 19 0.900 -1.333 3.666 0.777 -99.200 -91.000 HIS 24 0.900 7.383 3.101 -5.677 -99.200 -91.000 HIS 27 0.900 10.300 8.279 -9.113 -99.200 -91.000 PHE 32 1.000 12.834 21.691 -7.344 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b19A14 ASP 1 HA 0.00 0.04 0.20 -0.75 4.63 4.11 2b19A14 ASP 1 HB2 0.00 -0.03 0.02 -0.04 2.71 2.66 2b19A14 ASP 1 HB3 0.00 -0.10 0.10 -0.04 2.70 2.66 2b19A14 ALA 2 H 0.00 0.20 0.13 -0.55 8.40 8.18 2b19A14 ALA 2 HA 0.00 0.13 0.44 -0.75 4.34 4.16 2b19A14 ALA 2 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2b19A14 ASP 3 H 0.00 0.09 -0.51 -0.55 8.40 7.43 2b19A14 ASP 3 HA 0.00 0.06 0.33 -0.75 4.63 4.27 2b19A14 ASP 3 HB2 0.00 -0.02 0.05 -0.04 2.71 2.70 2b19A14 ASP 3 HB3 0.00 0.10 -0.10 -0.04 2.70 2.66 2b19A14 SER 4 H 0.00 0.59 -0.54 -0.55 8.46 7.96 2b19A14 SER 4 HA 0.00 0.08 0.48 -0.75 4.49 4.29 2b19A14 SER 4 HB2 0.00 0.28 0.14 -0.04 3.95 4.33 2b19A14 SER 4 HB3 0.00 -0.01 -0.02 -0.04 3.93 3.85 2b19A14 SER 5 H 0.00 0.77 -0.24 -0.55 8.46 8.44 2b19A14 SER 5 HA 0.00 0.09 0.51 -0.75 4.49 4.34 2b19A14 SER 5 HB2 0.00 0.15 0.23 -0.04 3.95 4.29 2b19A14 SER 5 HB3 0.00 -0.01 0.00 -0.04 3.93 3.88 2b19A14 ILE 6 H 0.00 0.38 -0.39 -0.55 8.25 7.69 2b19A14 ILE 6 HA 0.00 0.04 0.39 -0.75 4.18 3.85 2b19A14 ILE 6 HB 0.00 -0.04 0.11 -0.04 1.89 1.92 2b19A14 ILE 6 HG12 0.00 0.02 0.09 -0.04 1.49 1.57 2b19A14 ILE 6 HG13 0.00 -0.01 0.05 -0.04 1.21 1.21 2b19A14 ILE 6 HG23 0.00 -0.02 0.09 -0.04 0.93 0.96 2b19A14 ILE 6 HD13 0.00 -0.03 -0.20 -0.04 0.88 0.61 2b19A14 GLU 7 H 0.00 0.36 -0.68 -0.55 8.60 7.74 2b19A14 GLU 7 HA 0.00 0.06 0.40 -0.75 4.29 4.00 2b19A14 GLU 7 HB2 0.00 0.29 0.13 -0.04 2.09 2.47 2b19A14 GLU 7 HB3 0.00 -0.04 0.05 -0.04 1.99 1.96 2b19A14 GLU 7 HG2 0.00 -0.04 0.01 -0.04 2.34 2.27 2b19A14 GLU 7 HG3 0.00 0.03 0.07 -0.04 2.34 2.41 2b19A14 LYS 8 H 0.00 0.71 -0.35 -0.55 8.42 8.23 2b19A14 LYS 8 HA 0.00 0.06 0.49 -0.75 4.32 4.12 2b19A14 LYS 8 HB2 0.00 0.00 0.16 -0.04 1.87 1.99 2b19A14 LYS 8 HB3 0.00 0.13 0.12 -0.04 1.79 2.00 2b19A14 LYS 8 HG2 0.00 -0.10 0.17 -0.04 1.46 1.49 2b19A14 LYS 8 HG3 0.00 0.01 0.06 -0.04 1.46 1.50 2b19A14 LYS 8 HD2 0.00 0.05 -0.04 -0.04 1.69 1.66 2b19A14 LYS 8 HD3 0.00 -0.06 -0.11 -0.04 1.68 1.47 2b19A14 LYS 8 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 2b19A14 LYS 8 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2b19A14 GLN 9 H 0.00 0.51 -0.39 -0.55 8.47 8.05 2b19A14 GLN 9 HA 0.00 0.03 0.39 -0.75 4.36 4.03 2b19A14 GLN 9 HB2 0.00 0.22 0.21 -0.04 2.15 2.54 2b19A14 GLN 9 HB3 0.00 0.01 -0.00 -0.04 2.02 1.99 2b19A14 GLN 9 HG2 0.00 -0.06 0.10 -0.04 2.40 2.40 2b19A14 GLN 9 HG3 0.00 -0.02 0.08 -0.04 2.39 2.41 2b19A14 GLN 9 HE21 0.00 -0.01 0.04 -0.04 6.97 6.95 2b19A14 GLN 9 HE22 -0.00 -0.01 0.03 -0.04 7.69 7.67 2b19A14 VAL 10 H 0.01 0.46 -0.66 -0.55 8.24 7.50 2b19A14 VAL 10 HA 0.01 0.04 0.43 -0.75 4.13 3.86 2b19A14 VAL 10 HB 0.01 0.20 0.14 -0.04 2.12 2.42 2b19A14 VAL 10 HG13 0.01 -0.02 -0.02 -0.04 0.97 0.90 2b19A14 VAL 10 HG23 0.01 -0.00 0.07 -0.04 0.95 0.99 2b19A14 ALA 11 H 0.01 0.65 -0.26 -0.55 8.40 8.25 2b19A14 ALA 11 HA 0.01 0.08 0.54 -0.75 4.34 4.21 2b19A14 ALA 11 HB3 0.01 0.03 0.12 -0.04 1.41 1.52 2b19A14 LEU 12 H 0.01 0.36 -0.33 -0.55 8.37 7.86 2b19A14 LEU 12 HA 0.01 0.08 0.54 -0.75 4.35 4.23 2b19A14 LEU 12 HB2 0.01 0.00 0.18 -0.04 1.64 1.79 2b19A14 LEU 12 HB3 0.01 0.06 0.04 -0.04 1.64 1.70 2b19A14 LEU 12 HG 0.01 -0.02 0.09 -0.04 1.64 1.68 2b19A14 LEU 12 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2b19A14 LEU 12 HD23 -0.00 0.00 0.01 -0.04 0.89 0.86 2b19A14 LEU 13 H 0.02 0.30 -0.37 -0.55 8.37 7.77 2b19A14 LEU 13 HA 0.02 0.08 0.53 -0.75 4.35 4.24 2b19A14 LEU 13 HB2 0.03 0.14 0.18 -0.04 1.64 1.95 2b19A14 LEU 13 HB3 0.06 -0.00 0.02 -0.04 1.64 1.68 2b19A14 LEU 13 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 2b19A14 LEU 13 HD13 0.01 0.03 -0.02 -0.04 0.93 0.91 2b19A14 LEU 13 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 2b19A14 LYS 14 H 0.04 0.27 -0.44 -0.55 8.42 7.74 2b19A14 LYS 14 HA 0.11 0.08 0.53 -0.75 4.32 4.30 2b19A14 LYS 14 HB2 0.01 0.03 0.12 -0.04 1.87 1.98 2b19A14 LYS 14 HB3 0.02 0.22 0.15 -0.04 1.79 2.14 2b19A14 LYS 14 HG2 -0.00 -0.06 0.12 -0.04 1.46 1.47 2b19A14 LYS 14 HG3 -0.03 0.00 0.04 -0.04 1.46 1.43 2b19A14 LYS 14 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2b19A14 LYS 14 HD3 0.03 0.03 -0.45 -0.04 1.68 1.24 2b19A14 LYS 14 HE2 0.02 -0.04 -0.05 -0.04 2.99 2.89 2b19A14 LYS 14 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2b19A14 ALA 15 H 0.04 0.26 -0.45 -0.55 8.40 7.71 2b19A14 ALA 15 HA 0.05 0.08 0.52 -0.75 4.34 4.24 2b19A14 ALA 15 HB3 0.02 0.05 0.11 -0.04 1.41 1.55 2b19A14 LEU 16 H 0.06 0.26 -0.45 -0.55 8.37 7.69 2b19A14 LEU 16 HA -0.02 0.09 0.52 -0.75 4.35 4.19 2b19A14 LEU 16 HB2 0.00 0.17 0.18 -0.04 1.64 1.94 2b19A14 LEU 16 HB3 -0.10 -0.02 0.03 -0.04 1.64 1.51 2b19A14 LEU 16 HG -0.09 -0.02 0.05 -0.04 1.64 1.54 2b19A14 LEU 16 HD13 -0.02 0.04 0.03 -0.04 0.93 0.94 2b19A14 LEU 16 HD23 -0.09 -0.00 0.02 -0.04 0.89 0.77 2b19A14 TYR 17 H 0.21 0.26 -0.43 -0.55 8.29 7.78 2b19A14 TYR 17 HA 0.13 0.08 0.51 -0.75 4.56 4.53 2b19A14 TYR 17 HB2 0.03 0.07 0.18 -0.04 3.06 3.30 2b19A14 TYR 17 HB3 0.03 0.05 -0.02 -0.04 2.98 3.01 2b19A14 TYR 17 HD2 0.02 0.00 0.04 -0.04 7.15 7.17 2b19A14 TYR 17 HE2 0.01 -0.00 0.01 -0.04 6.85 6.82 2b19A14 GLY 18 H 0.16 0.29 -0.48 -0.55 8.43 7.85 2b19A14 GLY 18 HA2 0.10 0.05 0.45 -0.51 4.01 4.10 2b19A14 GLY 18 HA3 0.09 0.13 0.30 -0.51 4.01 4.01 2b19A14 HIS 19 H 0.24 0.34 -0.58 -0.55 8.41 7.87 2b19A14 HIS 19 HA -0.00 0.07 0.45 -0.75 4.63 4.39 2b19A14 HIS 19 HB2 -0.02 -0.03 0.12 -0.04 3.26 3.29 2b19A14 HIS 19 HB3 -0.01 0.10 0.14 -0.04 3.20 3.38 2b19A14 HIS 19 HD2 -0.04 -0.03 -0.03 -0.04 6.97 6.83 2b19A14 HIS 19 HE1 -0.15 -0.03 -0.02 -0.04 7.75 7.50 2b19A14 GLY 20 H -0.07 0.42 -0.44 -0.55 8.43 7.79 2b19A14 GLY 20 HA2 -0.48 0.09 0.58 -0.51 4.01 3.69 2b19A14 GLY 20 HA3 -0.28 0.12 0.30 -0.51 4.01 3.64 2b19A14 GLN 21 H -0.03 0.36 -0.39 -0.55 8.47 7.87 2b19A14 GLN 21 HA 0.03 0.08 0.47 -0.75 4.36 4.19 2b19A14 GLN 21 HB2 0.05 -0.01 0.15 -0.04 2.15 2.30 2b19A14 GLN 21 HB3 0.03 0.21 0.13 -0.04 2.02 2.35 2b19A14 GLN 21 HG2 0.05 -0.06 0.16 -0.04 2.40 2.51 2b19A14 GLN 21 HG3 0.05 0.00 0.06 -0.04 2.39 2.45 2b19A14 GLN 21 HE21 0.02 -0.01 0.01 -0.04 6.97 6.96 2b19A14 GLN 21 HE22 0.02 0.00 -0.01 -0.04 7.69 7.66 2b19A14 ILE 22 H -0.06 0.28 -0.43 -0.55 8.25 7.49 2b19A14 ILE 22 HA 0.00 0.13 0.63 -0.75 4.18 4.19 2b19A14 ILE 22 HB -0.03 0.15 0.05 -0.04 1.89 2.02 2b19A14 ILE 22 HG12 0.01 -0.01 -0.01 -0.04 1.49 1.44 2b19A14 ILE 22 HG13 0.00 0.01 0.00 -0.04 1.21 1.19 2b19A14 ILE 22 HG23 0.00 -0.01 0.04 -0.04 0.93 0.92 2b19A14 ILE 22 HD13 0.02 -0.00 0.03 -0.04 0.88 0.89 2b19A14 SER 23 H -0.13 0.24 -0.41 -0.55 8.46 7.62 2b19A14 SER 23 HA -0.05 0.10 0.54 -0.75 4.49 4.33 2b19A14 SER 23 HB2 -0.18 0.03 0.13 -0.04 3.95 3.89 2b19A14 SER 23 HB3 -0.24 0.22 0.15 -0.04 3.93 4.02 2b19A14 HIS 24 H -0.01 0.26 -0.43 -0.55 8.41 7.68 2b19A14 HIS 24 HA -0.09 0.11 0.58 -0.75 4.63 4.48 2b19A14 HIS 24 HB2 -0.07 0.12 0.13 -0.04 3.26 3.40 2b19A14 HIS 24 HB3 -0.15 0.00 0.02 -0.04 3.20 3.03 2b19A14 HIS 24 HD2 -0.10 -0.02 0.04 -0.04 6.97 6.85 2b19A14 HIS 24 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 2b19A14 LYS 25 H 0.05 0.22 -0.47 -0.55 8.42 7.67 2b19A14 LYS 25 HA 0.08 0.13 0.61 -0.75 4.32 4.39 2b19A14 LYS 25 HB2 0.03 0.04 0.10 -0.04 1.87 2.00 2b19A14 LYS 25 HB3 0.03 0.16 0.11 -0.04 1.79 2.04 2b19A14 LYS 25 HG2 0.06 -0.04 0.16 -0.04 1.46 1.60 2b19A14 LYS 25 HG3 0.03 0.00 0.05 -0.04 1.46 1.51 2b19A14 LYS 25 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 2b19A14 LYS 25 HD3 0.04 0.04 -0.28 -0.04 1.68 1.44 2b19A14 LYS 25 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 2b19A14 LYS 25 HE3 0.05 -0.04 0.07 -0.04 2.99 3.02 2b19A14 ARG 26 H 0.06 0.21 -0.49 -0.55 8.46 7.69 2b19A14 ARG 26 HA 0.05 0.13 0.57 -0.75 4.34 4.34 2b19A14 ARG 26 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 2b19A14 ARG 26 HB3 0.03 -0.01 -0.00 -0.04 1.80 1.78 2b19A14 ARG 26 HG2 0.01 -0.03 0.07 -0.04 1.67 1.68 2b19A14 ARG 26 HG3 0.01 0.01 0.02 -0.04 1.67 1.68 2b19A14 ARG 26 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 2b19A14 ARG 26 HD3 -0.01 0.01 0.04 -0.04 3.22 3.22 2b19A14 HIS 27 H 0.23 0.26 -0.48 -0.55 8.41 7.88 2b19A14 HIS 27 HA 0.04 0.05 0.40 -0.75 4.63 4.36 2b19A14 HIS 27 HB2 0.06 -0.02 0.11 -0.04 3.26 3.37 2b19A14 HIS 27 HB3 0.09 0.08 0.14 -0.04 3.20 3.47 2b19A14 HIS 27 HD2 0.02 -0.03 -0.01 -0.04 6.97 6.91 2b19A14 HIS 27 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 2b19A14 LYS 28 H 0.20 0.27 -0.72 -0.55 8.42 7.63 2b19A14 LYS 28 HA -0.21 0.07 0.44 -0.75 4.32 3.87 2b19A14 LYS 28 HB2 0.12 0.01 0.07 -0.04 1.87 2.03 2b19A14 LYS 28 HB3 0.07 0.20 0.07 -0.04 1.79 2.09 2b19A14 LYS 28 HG2 -0.01 -0.04 0.11 -0.04 1.46 1.47 2b19A14 LYS 28 HG3 0.03 0.00 0.02 -0.04 1.46 1.48 2b19A14 LYS 28 HD2 0.02 0.04 -0.32 -0.04 1.69 1.40 2b19A14 LYS 28 HD3 0.01 -0.05 -0.16 -0.04 1.68 1.44 2b19A14 LYS 28 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2b19A14 LYS 28 HE3 0.03 0.01 -0.01 -0.04 2.99 2.97 2b19A14 THR 29 H 0.03 0.53 -0.33 -0.55 8.28 7.95 2b19A14 THR 29 HA 0.01 0.09 0.53 -0.75 4.39 4.26 2b19A14 THR 29 HB 0.00 0.21 0.15 -0.04 4.32 4.64 2b19A14 THR 29 HG23 -0.07 -0.02 0.03 -0.04 1.22 1.13 2b19A14 ASP 30 H -0.00 0.29 -0.35 -0.55 8.40 7.79 2b19A14 ASP 30 HA 0.07 0.09 0.48 -0.75 4.63 4.52 2b19A14 ASP 30 HB2 0.03 -0.02 0.10 -0.04 2.71 2.78 2b19A14 ASP 30 HB3 -0.01 0.27 0.17 -0.04 2.70 3.08 2b19A14 SER 31 H -0.04 0.28 -0.50 -0.55 8.46 7.67 2b19A14 SER 31 HA -0.03 0.04 0.34 -0.75 4.49 4.08 2b19A14 SER 31 HB2 -0.07 0.21 0.17 -0.04 3.95 4.22 2b19A14 SER 31 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 2b19A14 PHE 32 H 0.19 0.32 -0.79 -0.55 8.34 7.50 2b19A14 PHE 32 HA -0.02 0.09 0.47 -0.75 4.62 4.40 2b19A14 PHE 32 HB2 -0.01 -0.02 0.09 -0.04 3.15 3.16 2b19A14 PHE 32 HB3 -0.02 0.38 0.12 -0.04 3.06 3.51 2b19A14 PHE 32 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.07 2b19A14 PHE 32 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.28 2b19A14 PHE 32 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 2b19A14 VAL 33 H 0.12 0.81 -0.28 -0.55 8.24 8.34 2b19A14 VAL 33 HA -0.04 0.04 0.44 -0.75 4.13 3.81 2b19A14 VAL 33 HB 0.04 0.23 0.15 -0.04 2.12 2.49 2b19A14 VAL 33 HG13 0.01 -0.02 -0.01 -0.04 0.97 0.90 2b19A14 VAL 33 HG23 0.15 -0.03 0.09 -0.04 0.95 1.13 2b19A14 GLY 34 H -0.08 0.35 -0.55 -0.55 8.43 7.61 2b19A14 GLY 34 HA2 -0.07 0.06 0.45 -0.51 4.01 3.94 2b19A14 GLY 34 HA3 -0.07 0.06 0.27 -0.51 4.01 3.76 2b19A14 LEU 35 H -0.33 0.44 -0.47 -0.55 8.37 7.46 2b19A14 LEU 35 HA -0.16 0.05 0.43 -0.75 4.35 3.92 2b19A14 LEU 35 HB2 -0.40 -0.04 0.14 -0.04 1.64 1.30 2b19A14 LEU 35 HB3 -0.71 0.04 0.05 -0.04 1.64 0.98 2b19A14 LEU 35 HG -0.15 0.02 0.13 -0.04 1.64 1.59 2b19A14 LEU 35 HD13 -0.08 -0.02 0.03 -0.04 0.93 0.83 2b19A14 LEU 35 HD23 -0.16 -0.02 -0.00 -0.04 0.89 0.66 2b19A14 MET 36 H -0.20 0.20 -0.62 -0.55 8.47 7.30 2b19A14 MET 36 HA -0.11 0.09 0.29 -0.75 4.52 4.04 2b19A14 MET 36 HB2 -0.11 0.05 0.07 -0.04 2.15 2.13 2b19A14 MET 36 HB3 -0.06 0.04 0.07 -0.04 2.03 2.03 2b19A14 MET 36 HG2 -0.04 -0.00 0.04 -0.04 2.63 2.59 2b19A14 MET 36 HG3 -0.03 -0.03 0.02 -0.04 2.56 2.47 2b19A14 MET 36 HE3 -0.01 -0.01 0.01 -0.04 2.10 2.05