============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 28 1.000 -3.832 5.905 -2.421 -99.200 -91.000 PHE 50 1.000 1.145 -13.601 -0.044 -99.200 -91.000 TYR 71 0.840 7.885 -3.688 -0.263 -99.200 -91.000 HIS 75 0.900 10.858 -8.976 0.096 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k92A16 SER 1 HA -0.02 0.08 0.18 -0.75 4.49 3.97 2k92A16 SER 1 HB2 -0.05 -0.11 0.06 -0.04 3.95 3.80 2k92A16 SER 1 HB3 -0.05 -0.08 0.15 -0.04 3.93 3.90 2k92A16 THR 2 H -0.03 0.22 0.09 -0.55 8.28 8.02 2k92A16 THR 2 HA -0.01 0.15 0.61 -0.75 4.39 4.38 2k92A16 THR 2 HB 0.02 0.05 0.15 -0.04 4.32 4.50 2k92A16 THR 2 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2k92A16 ILE 3 H -0.07 0.02 -0.55 -0.55 8.25 7.10 2k92A16 ILE 3 HA -0.13 0.27 0.80 -0.75 4.18 4.37 2k92A16 ILE 3 HB -0.23 0.01 -0.01 -0.04 1.89 1.62 2k92A16 ILE 3 HG12 -0.43 0.06 0.00 -0.04 1.49 1.08 2k92A16 ILE 3 HG13 -0.56 0.09 -0.05 -0.04 1.21 0.65 2k92A16 ILE 3 HG23 -0.12 0.00 -0.11 -0.04 0.93 0.66 2k92A16 ILE 3 HD13 -0.18 -0.01 -0.09 -0.04 0.88 0.56 2k92A16 GLU 4 H -0.06 0.18 -0.02 -0.55 8.60 8.15 2k92A16 GLU 4 HA -0.04 0.05 0.38 -0.75 4.29 3.92 2k92A16 GLU 4 HB2 -0.03 -0.02 0.04 -0.04 2.09 2.05 2k92A16 GLU 4 HB3 -0.04 0.04 0.12 -0.04 1.99 2.06 2k92A16 GLU 4 HG2 -0.03 0.19 0.14 -0.04 2.34 2.61 2k92A16 GLU 4 HG3 -0.02 0.01 -0.19 -0.04 2.34 2.10 2k92A16 GLU 5 H -0.02 0.32 -0.23 -0.55 8.60 8.13 2k92A16 GLU 5 HA -0.01 0.06 0.32 -0.75 4.29 3.91 2k92A16 GLU 5 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.05 2k92A16 GLU 5 HB3 -0.01 0.05 0.08 -0.04 1.99 2.07 2k92A16 GLU 5 HG2 -0.02 0.20 0.09 -0.04 2.34 2.58 2k92A16 GLU 5 HG3 -0.01 0.02 -0.28 -0.04 2.34 2.03 2k92A16 ARG 6 H -0.02 0.20 -0.68 -0.55 8.46 7.41 2k92A16 ARG 6 HA 0.00 0.11 0.63 -0.75 4.34 4.33 2k92A16 ARG 6 HB2 -0.02 0.15 0.14 -0.04 1.90 2.12 2k92A16 ARG 6 HB3 0.01 -0.05 0.06 -0.04 1.80 1.77 2k92A16 ARG 6 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 2k92A16 ARG 6 HG3 0.01 -0.09 -0.08 -0.04 1.67 1.46 2k92A16 ARG 6 HD2 0.03 -0.05 0.07 -0.04 3.22 3.23 2k92A16 ARG 6 HD3 0.01 0.19 0.18 -0.04 3.22 3.57 2k92A16 VAL 7 H -0.03 0.39 -0.09 -0.55 8.24 7.96 2k92A16 VAL 7 HA -0.02 0.00 0.45 -0.75 4.13 3.81 2k92A16 VAL 7 HB -0.04 0.12 0.23 -0.04 2.12 2.40 2k92A16 VAL 7 HG13 -0.04 -0.04 -0.07 -0.04 0.97 0.77 2k92A16 VAL 7 HG23 -0.05 -0.03 -0.23 -0.04 0.95 0.59 2k92A16 LYS 8 H -0.01 0.52 -0.24 -0.55 8.42 8.14 2k92A16 LYS 8 HA 0.01 -0.01 0.28 -0.75 4.32 3.84 2k92A16 LYS 8 HB2 0.01 0.15 0.00 -0.04 1.87 1.99 2k92A16 LYS 8 HB3 0.03 -0.01 0.02 -0.04 1.79 1.80 2k92A16 LYS 8 HG2 -0.00 0.19 -0.01 -0.04 1.46 1.60 2k92A16 LYS 8 HG3 0.01 0.01 -0.05 -0.04 1.46 1.40 2k92A16 LYS 8 HD2 0.01 -0.02 -0.12 -0.04 1.69 1.51 2k92A16 LYS 8 HD3 -0.02 -0.10 -0.18 -0.04 1.68 1.33 2k92A16 LYS 8 HE2 -0.03 -0.06 -0.22 -0.04 2.99 2.65 2k92A16 LYS 8 HE3 -0.01 -0.04 -0.17 -0.04 2.99 2.73 2k92A16 LYS 9 H 0.01 0.25 -0.72 -0.55 8.42 7.40 2k92A16 LYS 9 HA 0.03 0.05 0.49 -0.75 4.32 4.13 2k92A16 LYS 9 HB2 0.01 0.27 0.21 -0.04 1.87 2.32 2k92A16 LYS 9 HB3 0.02 -0.05 0.03 -0.04 1.79 1.76 2k92A16 LYS 9 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 2k92A16 LYS 9 HG3 0.01 0.06 0.04 -0.04 1.46 1.53 2k92A16 LYS 9 HD2 0.01 -0.00 0.09 -0.04 1.69 1.75 2k92A16 LYS 9 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 2k92A16 LYS 9 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2k92A16 LYS 9 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2k92A16 ILE 10 H 0.01 0.43 0.04 -0.55 8.25 8.18 2k92A16 ILE 10 HA 0.02 0.02 0.34 -0.75 4.18 3.81 2k92A16 ILE 10 HB 0.00 0.06 0.23 -0.04 1.89 2.14 2k92A16 ILE 10 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 2k92A16 ILE 10 HG13 0.02 0.07 0.05 -0.04 1.21 1.30 2k92A16 ILE 10 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.82 2k92A16 ILE 10 HD13 0.01 0.03 -0.21 -0.04 0.88 0.68 2k92A16 ILE 11 H -0.00 0.52 0.01 -0.55 8.25 8.23 2k92A16 ILE 11 HA 0.02 -0.05 0.35 -0.75 4.18 3.76 2k92A16 ILE 11 HB -0.01 0.10 -0.02 -0.04 1.89 1.91 2k92A16 ILE 11 HG12 -0.06 0.27 0.07 -0.04 1.49 1.74 2k92A16 ILE 11 HG13 -0.19 -0.08 0.03 -0.04 1.21 0.93 2k92A16 ILE 11 HG23 -0.20 -0.03 0.02 -0.04 0.93 0.68 2k92A16 ILE 11 HD13 -0.06 -0.03 0.05 -0.04 0.88 0.80 2k92A16 GLY 12 H 0.05 0.16 -1.20 -0.55 8.43 6.90 2k92A16 GLY 12 HA2 0.10 -0.14 0.46 -0.51 4.01 3.91 2k92A16 GLY 12 HA3 0.06 0.10 0.39 -0.51 4.01 4.05 2k92A16 GLN 13 H 0.03 0.31 0.19 -0.55 8.47 8.46 2k92A16 GLN 13 HA 0.02 -0.03 0.31 -0.75 4.36 3.92 2k92A16 GLN 13 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2k92A16 GLN 13 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.94 2k92A16 GLN 13 HG2 0.02 -0.04 0.06 -0.04 2.40 2.40 2k92A16 GLN 13 HG3 0.02 -0.04 0.01 -0.04 2.39 2.34 2k92A16 GLN 13 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 2k92A16 GLN 13 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2k92A16 GLN 14 H 0.04 0.59 -0.48 -0.55 8.47 8.06 2k92A16 GLN 14 HA 0.03 -0.05 0.38 -0.75 4.36 3.96 2k92A16 GLN 14 HB2 0.04 -0.01 -0.02 -0.04 2.15 2.11 2k92A16 GLN 14 HB3 0.03 -0.04 -0.06 -0.04 2.02 1.91 2k92A16 GLN 14 HG2 0.02 0.07 0.01 -0.04 2.40 2.46 2k92A16 GLN 14 HG3 0.02 -0.11 -0.19 -0.04 2.39 2.07 2k92A16 GLN 14 HE21 0.02 0.04 -0.31 -0.04 6.97 6.68 2k92A16 GLN 14 HE22 0.02 -0.04 -0.04 -0.04 7.69 7.59 2k92A16 LEU 15 H 0.07 0.06 0.07 -0.55 8.37 8.02 2k92A16 LEU 15 HA 0.06 0.01 0.38 -0.75 4.35 4.05 2k92A16 LEU 15 HB2 0.23 0.13 0.19 -0.04 1.64 2.15 2k92A16 LEU 15 HB3 0.17 -0.13 0.02 -0.04 1.64 1.65 2k92A16 LEU 15 HG 0.12 0.01 0.26 -0.04 1.64 1.98 2k92A16 LEU 15 HD13 0.20 -0.07 -0.00 -0.04 0.93 1.02 2k92A16 LEU 15 HD23 0.05 -0.00 0.16 -0.04 0.89 1.05 2k92A16 GLY 16 H 0.08 0.31 0.10 -0.55 8.43 8.37 2k92A16 GLY 16 HA2 0.02 0.01 0.19 -0.51 4.01 3.72 2k92A16 GLY 16 HA3 0.01 0.14 0.85 -0.51 4.01 4.50 2k92A16 VAL 17 H 0.04 0.22 0.16 -0.55 8.24 8.10 2k92A16 VAL 17 HA -0.06 0.16 0.73 -0.75 4.13 4.21 2k92A16 VAL 17 HB 0.05 0.05 -0.13 -0.04 2.12 2.05 2k92A16 VAL 17 HG13 -0.24 -0.04 -0.06 -0.04 0.97 0.60 2k92A16 VAL 17 HG23 -0.16 0.09 -0.41 -0.04 0.95 0.43 2k92A16 LYS 18 H -0.03 0.09 0.09 -0.55 8.42 8.01 2k92A16 LYS 18 HA 0.00 0.25 0.62 -0.75 4.32 4.44 2k92A16 LYS 18 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 2k92A16 LYS 18 HB3 -0.00 -0.12 0.15 -0.04 1.79 1.78 2k92A16 LYS 18 HG2 -0.01 0.04 0.01 -0.04 1.46 1.45 2k92A16 LYS 18 HG3 -0.01 0.08 -0.04 -0.04 1.46 1.45 2k92A16 LYS 18 HD2 -0.03 -0.12 -0.02 -0.04 1.69 1.48 2k92A16 LYS 18 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 2k92A16 LYS 18 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.84 2k92A16 LYS 18 HE3 -0.02 0.09 -0.12 -0.04 2.99 2.89 2k92A16 GLN 19 H 0.01 0.20 0.16 -0.55 8.47 8.29 2k92A16 GLN 19 HA 0.03 0.23 0.61 -0.75 4.36 4.47 2k92A16 GLN 19 HB2 0.02 0.06 0.14 -0.04 2.15 2.32 2k92A16 GLN 19 HB3 0.02 0.04 0.10 -0.04 2.02 2.13 2k92A16 GLN 19 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2k92A16 GLN 19 HG3 0.01 -0.05 -0.15 -0.04 2.39 2.16 2k92A16 GLN 19 HE21 0.01 0.00 -0.01 -0.04 6.97 6.93 2k92A16 GLN 19 HE22 0.01 0.01 -0.02 -0.04 7.69 7.65 2k92A16 GLU 20 H 0.01 -0.02 -0.27 -0.55 8.60 7.78 2k92A16 GLU 20 HA 0.01 0.31 0.89 -0.75 4.29 4.75 2k92A16 GLU 20 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 2k92A16 GLU 20 HB3 0.01 0.03 -0.04 -0.04 1.99 1.94 2k92A16 GLU 20 HG2 -0.00 -0.05 -0.17 -0.04 2.34 2.08 2k92A16 GLU 20 HG3 -0.00 0.06 -0.08 -0.04 2.34 2.28 2k92A16 GLU 21 H 0.01 0.16 -0.39 -0.55 8.60 7.83 2k92A16 GLU 21 HA -0.00 0.27 0.85 -0.75 4.29 4.65 2k92A16 GLU 21 HB2 -0.05 -0.15 0.04 -0.04 2.09 1.89 2k92A16 GLU 21 HB3 -0.09 0.06 0.12 -0.04 1.99 2.04 2k92A16 GLU 21 HG2 -0.02 0.11 -0.45 -0.04 2.34 1.93 2k92A16 GLU 21 HG3 -0.03 -0.08 -0.10 -0.04 2.34 2.09 2k92A16 VAL 22 H 0.05 0.12 -0.34 -0.55 8.24 7.53 2k92A16 VAL 22 HA 0.31 0.13 0.90 -0.75 4.13 4.71 2k92A16 VAL 22 HB 0.09 0.02 0.12 -0.04 2.12 2.31 2k92A16 VAL 22 HG13 0.10 0.02 -0.08 -0.04 0.97 0.97 2k92A16 VAL 22 HG23 0.21 0.04 -0.22 -0.04 0.95 0.94 2k92A16 THR 23 H 0.20 0.13 -0.07 -0.55 8.28 8.00 2k92A16 THR 23 HA 0.05 0.30 0.79 -0.75 4.39 4.77 2k92A16 THR 23 HB 0.04 -0.13 0.08 -0.04 4.32 4.27 2k92A16 THR 23 HG23 0.05 0.04 -0.37 -0.04 1.22 0.90 2k92A16 ASN 24 H 0.02 0.15 0.13 -0.55 8.53 8.29 2k92A16 ASN 24 HA -0.01 0.19 0.83 -0.75 4.76 5.01 2k92A16 ASN 24 HB2 0.01 0.03 0.12 -0.04 2.88 2.99 2k92A16 ASN 24 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 2k92A16 ASN 24 HD21 0.00 0.02 0.00 -0.04 7.03 7.01 2k92A16 ASN 24 HD22 -0.00 0.06 -0.03 -0.04 7.74 7.73 2k92A16 ASN 25 H 0.03 0.07 0.02 -0.55 8.53 8.11 2k92A16 ASN 25 HA 0.02 0.23 0.89 -0.75 4.76 5.14 2k92A16 ASN 25 HB2 0.02 0.01 0.16 -0.04 2.88 3.03 2k92A16 ASN 25 HB3 0.02 0.06 0.20 -0.04 2.79 3.04 2k92A16 ASN 25 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 2k92A16 ASN 25 HD22 0.01 0.04 -0.01 -0.04 7.74 7.73 2k92A16 ALA 26 H 0.06 0.15 -0.56 -0.55 8.40 7.51 2k92A16 ALA 26 HA 0.09 0.26 0.92 -0.75 4.34 4.86 2k92A16 ALA 26 HB3 0.24 0.04 -0.05 -0.04 1.41 1.59 2k92A16 SER 27 H 0.08 0.27 0.02 -0.55 8.46 8.28 2k92A16 SER 27 HA 0.08 0.34 0.68 -0.75 4.49 4.84 2k92A16 SER 27 HB2 0.05 -0.14 0.27 -0.04 3.95 4.08 2k92A16 SER 27 HB3 0.04 0.09 0.23 -0.04 3.93 4.25 2k92A16 PHE 28 H 0.44 0.63 0.13 -0.55 8.34 8.99 2k92A16 PHE 28 HA -0.00 0.02 0.16 -0.75 4.62 4.05 2k92A16 PHE 28 HB2 -0.01 -0.05 -0.04 -0.04 3.15 3.02 2k92A16 PHE 28 HB3 -0.00 -0.00 -0.15 -0.04 3.06 2.86 2k92A16 PHE 28 HD2 -0.00 0.04 -0.05 -0.04 7.28 7.22 2k92A16 PHE 28 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.34 2k92A16 PHE 28 HZ 0.00 0.01 -0.06 -0.04 7.32 7.24 2k92A16 VAL 29 H 0.14 0.09 -0.54 -0.55 8.24 7.38 2k92A16 VAL 29 HA 0.06 -0.19 0.28 -0.75 4.13 3.53 2k92A16 VAL 29 HB 0.03 0.09 -0.01 -0.04 2.12 2.19 2k92A16 VAL 29 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 2k92A16 VAL 29 HG23 0.04 -0.02 0.02 -0.04 0.95 0.95 2k92A16 GLU 30 H 0.04 0.05 -0.06 -0.55 8.60 8.08 2k92A16 GLU 30 HA 0.01 0.13 0.51 -0.75 4.29 4.19 2k92A16 GLU 30 HB2 0.01 -0.05 0.07 -0.04 2.09 2.09 2k92A16 GLU 30 HB3 0.02 -0.10 0.16 -0.04 1.99 2.03 2k92A16 GLU 30 HG2 0.00 0.07 -0.03 -0.04 2.34 2.34 2k92A16 GLU 30 HG3 0.01 -0.04 -0.01 -0.04 2.34 2.25 2k92A16 ASP 31 H 0.03 0.11 0.02 -0.55 8.40 8.01 2k92A16 ASP 31 HA -0.01 -0.02 0.28 -0.75 4.63 4.13 2k92A16 ASP 31 HB2 0.05 -0.06 -0.40 -0.04 2.71 2.26 2k92A16 ASP 31 HB3 -0.03 0.03 -0.26 -0.04 2.70 2.39 2k92A16 LEU 32 H -0.04 -0.02 -0.36 -0.55 8.37 7.41 2k92A16 LEU 32 HA -0.11 0.11 0.74 -0.75 4.35 4.33 2k92A16 LEU 32 HB2 -0.29 -0.16 0.15 -0.04 1.64 1.31 2k92A16 LEU 32 HB3 -0.25 0.04 0.07 -0.04 1.64 1.46 2k92A16 LEU 32 HG -0.30 -0.05 -0.20 -0.04 1.64 1.05 2k92A16 LEU 32 HD13 -1.59 -0.02 -0.05 -0.04 0.93 -0.77 2k92A16 LEU 32 HD23 -0.30 0.03 -0.02 -0.04 0.89 0.56 2k92A16 GLY 33 H -0.05 -0.10 -0.09 -0.55 8.43 7.65 2k92A16 GLY 33 HA2 0.01 0.29 0.47 -0.51 4.01 4.27 2k92A16 GLY 33 HA3 -0.01 0.05 0.46 -0.51 4.01 4.00 2k92A16 ALA 34 H 0.05 0.23 -0.05 -0.55 8.40 8.08 2k92A16 ALA 34 HA 0.06 0.27 0.61 -0.75 4.34 4.53 2k92A16 ALA 34 HB3 0.09 -0.02 0.08 -0.04 1.41 1.52 2k92A16 ASP 35 H 0.02 0.55 -0.66 -0.55 8.40 7.76 2k92A16 ASP 35 HA 0.01 0.13 0.82 -0.75 4.63 4.83 2k92A16 ASP 35 HB2 0.01 0.04 -0.01 -0.04 2.71 2.71 2k92A16 ASP 35 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 2k92A16 SER 36 H 0.02 0.07 -0.55 -0.55 8.46 7.46 2k92A16 SER 36 HA 0.01 -0.04 0.41 -0.75 4.49 4.11 2k92A16 SER 36 HB2 0.01 0.17 -0.31 -0.04 3.95 3.77 2k92A16 SER 36 HB3 0.01 0.11 0.02 -0.04 3.93 4.03 2k92A16 LEU 37 H 0.01 0.12 0.10 -0.55 8.37 8.06 2k92A16 LEU 37 HA 0.01 -0.19 0.29 -0.75 4.35 3.72 2k92A16 LEU 37 HB2 0.02 0.38 0.08 -0.04 1.64 2.08 2k92A16 LEU 37 HB3 0.02 -0.06 0.13 -0.04 1.64 1.68 2k92A16 LEU 37 HG 0.01 -0.20 -0.35 -0.04 1.64 1.06 2k92A16 LEU 37 HD13 0.01 0.08 -0.05 -0.04 0.93 0.93 2k92A16 LEU 37 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2k92A16 ASP 38 H 0.02 -0.05 -0.46 -0.55 8.40 7.36 2k92A16 ASP 38 HA 0.05 0.25 0.40 -0.75 4.63 4.57 2k92A16 ASP 38 HB2 0.04 -0.06 0.08 -0.04 2.71 2.72 2k92A16 ASP 38 HB3 0.02 -0.10 0.17 -0.04 2.70 2.74 2k92A16 THR 39 H 0.00 0.13 0.08 -0.55 8.28 7.95 2k92A16 THR 39 HA -0.02 0.16 0.48 -0.75 4.39 4.25 2k92A16 THR 39 HB -0.01 -0.06 0.16 -0.04 4.32 4.37 2k92A16 THR 39 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 2k92A16 VAL 40 H -0.00 0.04 -0.07 -0.55 8.24 7.66 2k92A16 VAL 40 HA 0.00 0.08 0.30 -0.75 4.13 3.76 2k92A16 VAL 40 HB 0.01 -0.16 0.08 -0.04 2.12 2.01 2k92A16 VAL 40 HG13 0.01 0.06 -0.08 -0.04 0.97 0.91 2k92A16 VAL 40 HG23 0.00 0.02 0.06 -0.04 0.95 0.99 2k92A16 GLU 41 H 0.01 0.01 -0.19 -0.55 8.60 7.89 2k92A16 GLU 41 HA 0.01 -0.00 0.28 -0.75 4.29 3.83 2k92A16 GLU 41 HB2 0.02 0.01 0.10 -0.04 2.09 2.18 2k92A16 GLU 41 HB3 0.02 0.09 -0.07 -0.04 1.99 1.99 2k92A16 GLU 41 HG2 0.01 -0.05 0.05 -0.04 2.34 2.31 2k92A16 GLU 41 HG3 0.01 -0.10 0.06 -0.04 2.34 2.28 2k92A16 LEU 42 H 0.01 0.35 -0.55 -0.55 8.37 7.63 2k92A16 LEU 42 HA 0.01 -0.09 0.33 -0.75 4.35 3.85 2k92A16 LEU 42 HB2 -0.00 0.03 0.17 -0.04 1.64 1.79 2k92A16 LEU 42 HB3 -0.01 0.08 0.34 -0.04 1.64 2.01 2k92A16 LEU 42 HG -0.01 -0.11 0.01 -0.04 1.64 1.49 2k92A16 LEU 42 HD13 -0.06 -0.02 0.02 -0.04 0.93 0.83 2k92A16 LEU 42 HD23 -0.02 -0.00 -0.23 -0.04 0.89 0.60 2k92A16 VAL 43 H 0.00 1.07 0.08 -0.55 8.24 8.84 2k92A16 VAL 43 HA 0.02 -0.06 0.38 -0.75 4.13 3.72 2k92A16 VAL 43 HB 0.01 -0.01 0.23 -0.04 2.12 2.30 2k92A16 VAL 43 HG13 0.02 -0.00 -0.00 -0.04 0.97 0.95 2k92A16 VAL 43 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.84 2k92A16 MET 44 H 0.01 0.26 -0.03 -0.55 8.47 8.17 2k92A16 MET 44 HA 0.02 -0.03 0.33 -0.75 4.52 4.08 2k92A16 MET 44 HB2 0.01 0.12 0.13 -0.04 2.15 2.38 2k92A16 MET 44 HB3 0.01 0.00 -0.02 -0.04 2.03 1.99 2k92A16 MET 44 HG2 0.01 -0.04 0.03 -0.04 2.63 2.59 2k92A16 MET 44 HG3 0.01 -0.01 -0.01 -0.04 2.56 2.52 2k92A16 MET 44 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 2k92A16 ALA 45 H 0.02 0.72 -0.14 -0.55 8.40 8.45 2k92A16 ALA 45 HA 0.02 -0.01 0.41 -0.75 4.34 4.01 2k92A16 ALA 45 HB3 0.02 -0.01 0.11 -0.04 1.41 1.48 2k92A16 LEU 46 H 0.02 0.75 0.23 -0.55 8.37 8.83 2k92A16 LEU 46 HA 0.02 -0.08 0.36 -0.75 4.35 3.89 2k92A16 LEU 46 HB2 0.05 0.16 0.05 -0.04 1.64 1.86 2k92A16 LEU 46 HB3 0.07 -0.01 0.03 -0.04 1.64 1.70 2k92A16 LEU 46 HG 0.01 -0.05 0.09 -0.04 1.64 1.65 2k92A16 LEU 46 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.89 2k92A16 LEU 46 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 2k92A16 GLU 47 H 0.04 0.50 -0.89 -0.55 8.60 7.70 2k92A16 GLU 47 HA 0.04 -0.14 0.50 -0.75 4.29 3.94 2k92A16 GLU 47 HB2 0.03 0.10 0.13 -0.04 2.09 2.31 2k92A16 GLU 47 HB3 0.03 -0.08 -0.10 -0.04 1.99 1.79 2k92A16 GLU 47 HG2 0.05 0.27 -0.36 -0.04 2.34 2.26 2k92A16 GLU 47 HG3 0.04 -0.14 -0.32 -0.04 2.34 1.88 2k92A16 GLU 48 H 0.03 0.99 0.34 -0.55 8.60 9.41 2k92A16 GLU 48 HA 0.02 -0.02 0.32 -0.75 4.29 3.85 2k92A16 GLU 48 HB2 0.02 0.10 0.22 -0.04 2.09 2.40 2k92A16 GLU 48 HB3 0.03 -0.04 -0.04 -0.04 1.99 1.90 2k92A16 GLU 48 HG2 0.01 -0.03 0.04 -0.04 2.34 2.33 2k92A16 GLU 48 HG3 0.01 -0.07 0.00 -0.04 2.34 2.25 2k92A16 GLU 49 H 0.06 0.56 -0.22 -0.55 8.60 8.45 2k92A16 GLU 49 HA 0.10 -0.05 0.29 -0.75 4.29 3.88 2k92A16 GLU 49 HB2 0.05 0.02 0.02 -0.04 2.09 2.14 2k92A16 GLU 49 HB3 0.09 0.02 -0.01 -0.04 1.99 2.04 2k92A16 GLU 49 HG2 0.11 0.01 0.04 -0.04 2.34 2.46 2k92A16 GLU 49 HG3 0.04 -0.05 -0.03 -0.04 2.34 2.25 2k92A16 PHE 50 H 0.18 0.20 -0.35 -0.55 8.34 7.81 2k92A16 PHE 50 HA -0.03 0.17 0.93 -0.75 4.62 4.94 2k92A16 PHE 50 HB2 -0.05 -0.03 0.06 -0.04 3.15 3.09 2k92A16 PHE 50 HB3 -0.06 0.03 0.06 -0.04 3.06 3.04 2k92A16 PHE 50 HD2 -0.04 0.09 -0.23 -0.04 7.28 7.06 2k92A16 PHE 50 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 2k92A16 PHE 50 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.19 2k92A16 ASP 51 H 0.13 0.04 0.05 -0.55 8.40 8.08 2k92A16 ASP 51 HA 0.02 0.08 0.39 -0.75 4.63 4.36 2k92A16 ASP 51 HB2 -0.02 0.19 0.46 -0.04 2.71 3.30 2k92A16 ASP 51 HB3 -0.01 -0.07 -0.23 -0.04 2.70 2.35 2k92A16 THR 52 H 0.01 0.15 0.01 -0.55 8.28 7.90 2k92A16 THR 52 HA -0.10 0.01 0.43 -0.75 4.39 3.97 2k92A16 THR 52 HB -0.16 -0.06 -0.43 -0.04 4.32 3.62 2k92A16 THR 52 HG23 -0.18 0.02 -0.17 -0.04 1.22 0.85 2k92A16 GLU 53 H 0.03 0.13 0.07 -0.55 8.60 8.28 2k92A16 GLU 53 HA 0.06 0.05 0.40 -0.75 4.29 4.04 2k92A16 GLU 53 HB2 0.04 -0.02 -0.09 -0.04 2.09 1.98 2k92A16 GLU 53 HB3 0.04 0.02 0.04 -0.04 1.99 2.04 2k92A16 GLU 53 HG2 0.04 0.03 0.05 -0.04 2.34 2.42 2k92A16 GLU 53 HG3 0.08 0.01 0.13 -0.04 2.34 2.51 2k92A16 ILE 54 H 0.06 0.13 0.12 -0.55 8.25 8.00 2k92A16 ILE 54 HA 0.03 0.28 0.88 -0.75 4.18 4.62 2k92A16 ILE 54 HB -0.17 0.12 -0.08 -0.04 1.89 1.71 2k92A16 ILE 54 HG12 -0.36 -0.01 -0.10 -0.04 1.49 0.97 2k92A16 ILE 54 HG13 -0.16 -0.14 -0.25 -0.04 1.21 0.62 2k92A16 ILE 54 HG23 0.03 0.02 0.07 -0.04 0.93 1.01 2k92A16 ILE 54 HD13 -0.47 0.06 -0.39 -0.04 0.88 0.04 2k92A16 PRO 55 HA -0.01 0.11 0.52 -0.51 4.44 4.54 2k92A16 PRO 55 HB2 -0.01 -0.11 -0.03 -0.04 2.28 2.09 2k92A16 PRO 55 HB3 0.01 0.10 0.04 -0.04 2.02 2.13 2k92A16 PRO 55 HG2 0.00 0.01 0.01 -0.04 2.03 2.01 2k92A16 PRO 55 HG3 0.04 0.13 0.00 -0.04 2.03 2.16 2k92A16 PRO 55 HD2 -0.04 0.11 0.14 -0.04 3.68 3.85 2k92A16 PRO 55 HD3 0.07 0.45 0.07 -0.04 3.65 4.20 2k92A16 ASP 56 H -0.02 0.23 0.16 -0.55 8.40 8.23 2k92A16 ASP 56 HA -0.04 0.10 0.29 -0.75 4.63 4.23 2k92A16 ASP 56 HB2 -0.02 0.07 -0.03 -0.04 2.71 2.69 2k92A16 ASP 56 HB3 -0.02 0.03 0.11 -0.04 2.70 2.79 2k92A16 GLU 57 H -0.02 0.13 -0.16 -0.55 8.60 8.00 2k92A16 GLU 57 HA -0.02 0.08 0.30 -0.75 4.29 3.90 2k92A16 GLU 57 HB2 -0.01 0.01 -0.03 -0.04 2.09 2.01 2k92A16 GLU 57 HB3 -0.01 0.08 0.04 -0.04 1.99 2.06 2k92A16 GLU 57 HG2 -0.01 -0.11 0.05 -0.04 2.34 2.23 2k92A16 GLU 57 HG3 -0.00 0.04 0.02 -0.04 2.34 2.36 2k92A16 GLU 58 H -0.06 0.37 -0.85 -0.55 8.60 7.52 2k92A16 GLU 58 HA -0.05 0.20 0.95 -0.75 4.29 4.63 2k92A16 GLU 58 HB2 -0.04 -0.08 -0.02 -0.04 2.09 1.90 2k92A16 GLU 58 HB3 -0.17 0.04 -0.07 -0.04 1.99 1.76 2k92A16 GLU 58 HG2 -0.03 0.00 0.08 -0.04 2.34 2.36 2k92A16 GLU 58 HG3 0.00 -0.01 -0.05 -0.04 2.34 2.24 2k92A16 ALA 59 H -0.09 0.25 0.14 -0.55 8.40 8.14 2k92A16 ALA 59 HA -0.17 0.15 0.75 -0.75 4.34 4.33 2k92A16 ALA 59 HB3 -0.12 0.01 -0.13 -0.04 1.41 1.13 2k92A16 GLU 60 H -0.06 0.18 -0.29 -0.55 8.60 7.89 2k92A16 GLU 60 HA -0.03 0.14 0.93 -0.75 4.29 4.58 2k92A16 GLU 60 HB2 -0.03 0.02 -0.06 -0.04 2.09 1.98 2k92A16 GLU 60 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.95 2k92A16 GLU 60 HG2 -0.01 -0.03 0.07 -0.04 2.34 2.33 2k92A16 GLU 60 HG3 -0.01 -0.03 -0.02 -0.04 2.34 2.23 2k92A16 LYS 61 H -0.04 0.16 -0.14 -0.55 8.42 7.85 2k92A16 LYS 61 HA -0.02 0.13 0.40 -0.75 4.32 4.08 2k92A16 LYS 61 HB2 -0.01 0.02 0.09 -0.04 1.87 1.93 2k92A16 LYS 61 HB3 -0.02 0.03 0.06 -0.04 1.79 1.82 2k92A16 LYS 61 HG2 -0.03 0.05 0.03 -0.04 1.46 1.46 2k92A16 LYS 61 HG3 -0.04 0.03 -0.25 -0.04 1.46 1.15 2k92A16 LYS 61 HD2 -0.01 0.01 -0.07 -0.04 1.69 1.57 2k92A16 LYS 61 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2k92A16 LYS 61 HE2 -0.01 0.01 0.04 -0.04 2.99 2.98 2k92A16 LYS 61 HE3 -0.01 0.02 0.04 -0.04 2.99 2.99 2k92A16 ILE 62 H -0.05 -0.03 -0.93 -0.55 8.25 6.69 2k92A16 ILE 62 HA -0.04 0.11 0.40 -0.75 4.18 3.90 2k92A16 ILE 62 HB -0.07 -0.12 -0.04 -0.04 1.89 1.62 2k92A16 ILE 62 HG12 -0.06 0.07 -0.30 -0.04 1.49 1.16 2k92A16 ILE 62 HG13 -0.06 -0.13 0.01 -0.04 1.21 0.98 2k92A16 ILE 62 HG23 -0.11 0.02 -0.06 -0.04 0.93 0.74 2k92A16 ILE 62 HD13 -0.10 -0.06 0.08 -0.04 0.88 0.76 2k92A16 THR 63 H -0.03 0.20 -0.14 -0.55 8.28 7.76 2k92A16 THR 63 HA 0.01 -0.03 0.29 -0.75 4.39 3.90 2k92A16 THR 63 HB 0.01 -0.09 0.11 -0.04 4.32 4.31 2k92A16 THR 63 HG23 -0.01 -0.01 -0.29 -0.04 1.22 0.87 2k92A16 THR 64 H -0.05 0.07 -0.77 -0.55 8.28 6.98 2k92A16 THR 64 HA -0.02 0.11 0.58 -0.75 4.39 4.30 2k92A16 THR 64 HB -0.03 -0.15 0.10 -0.04 4.32 4.20 2k92A16 THR 64 HG23 0.01 0.07 -0.26 -0.04 1.22 1.00 2k92A16 VAL 65 H -0.15 0.16 0.18 -0.55 8.24 7.87 2k92A16 VAL 65 HA -0.31 0.20 0.84 -0.75 4.13 4.10 2k92A16 VAL 65 HB -0.23 0.12 0.17 -0.04 2.12 2.15 2k92A16 VAL 65 HG13 -0.20 0.00 -0.07 -0.04 0.97 0.67 2k92A16 VAL 65 HG23 -1.35 0.03 -0.02 -0.04 0.95 -0.42 2k92A16 GLN 66 H -0.07 0.20 0.21 -0.55 8.47 8.26 2k92A16 GLN 66 HA -0.04 0.07 0.44 -0.75 4.36 4.07 2k92A16 GLN 66 HB2 -0.02 0.04 0.25 -0.04 2.15 2.38 2k92A16 GLN 66 HB3 -0.02 0.02 0.21 -0.04 2.02 2.18 2k92A16 GLN 66 HG2 -0.01 0.05 -0.13 -0.04 2.40 2.27 2k92A16 GLN 66 HG3 -0.01 -0.15 -0.07 -0.04 2.39 2.12 2k92A16 GLN 66 HE21 -0.01 -0.06 0.04 -0.04 6.97 6.90 2k92A16 GLN 66 HE22 -0.01 0.04 0.00 -0.04 7.69 7.69 2k92A16 ALA 67 H -0.04 0.12 -0.23 -0.55 8.40 7.71 2k92A16 ALA 67 HA 0.01 0.08 0.25 -0.75 4.34 3.93 2k92A16 ALA 67 HB3 -0.04 0.05 -0.05 -0.04 1.41 1.33 2k92A16 ALA 68 H -0.05 0.14 -0.40 -0.55 8.40 7.55 2k92A16 ALA 68 HA 0.06 0.04 0.29 -0.75 4.34 3.98 2k92A16 ALA 68 HB3 -0.04 0.02 0.08 -0.04 1.41 1.42 2k92A16 ILE 69 H -0.01 0.37 -0.27 -0.55 8.25 7.79 2k92A16 ILE 69 HA -0.01 0.02 0.51 -0.75 4.18 3.94 2k92A16 ILE 69 HB -0.02 0.09 0.30 -0.04 1.89 2.22 2k92A16 ILE 69 HG12 -0.04 -0.11 0.04 -0.04 1.49 1.34 2k92A16 ILE 69 HG13 -0.04 0.00 0.01 -0.04 1.21 1.14 2k92A16 ILE 69 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.78 2k92A16 ILE 69 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.69 2k92A16 ASP 70 H 0.01 0.53 0.12 -0.55 8.40 8.51 2k92A16 ASP 70 HA -0.00 -0.01 0.30 -0.75 4.63 4.17 2k92A16 ASP 70 HB2 0.01 -0.05 -0.03 -0.04 2.71 2.60 2k92A16 ASP 70 HB3 0.04 0.07 -0.10 -0.04 2.70 2.66 2k92A16 TYR 71 H 0.15 0.59 -0.85 -0.55 8.29 7.62 2k92A16 TYR 71 HA 0.01 0.05 0.48 -0.75 4.56 4.34 2k92A16 TYR 71 HB2 -0.00 -0.10 -0.09 -0.04 3.06 2.83 2k92A16 TYR 71 HB3 -0.02 0.13 0.09 -0.04 2.98 3.15 2k92A16 TYR 71 HD2 0.01 0.07 -0.02 -0.04 7.15 7.17 2k92A16 TYR 71 HE2 0.06 0.02 -0.11 -0.04 6.85 6.77 2k92A16 ILE 72 H 0.01 0.55 0.19 -0.55 8.25 8.45 2k92A16 ILE 72 HA -0.43 0.04 0.52 -0.75 4.18 3.56 2k92A16 ILE 72 HB -0.09 0.01 0.25 -0.04 1.89 2.02 2k92A16 ILE 72 HG12 0.16 0.22 0.13 -0.04 1.49 1.95 2k92A16 ILE 72 HG13 -0.01 -0.08 0.04 -0.04 1.21 1.12 2k92A16 ILE 72 HG23 -0.23 -0.04 0.00 -0.04 0.93 0.62 2k92A16 ILE 72 HD13 -0.22 -0.00 -0.02 -0.04 0.88 0.60 2k92A16 ASN 73 H -0.07 0.59 -0.22 -0.55 8.53 8.29 2k92A16 ASN 73 HA -0.09 0.11 0.64 -0.75 4.76 4.67 2k92A16 ASN 73 HB2 -0.04 0.01 -0.05 -0.04 2.88 2.76 2k92A16 ASN 73 HB3 -0.03 0.04 -0.10 -0.04 2.79 2.65 2k92A16 ASN 73 HD21 -0.06 0.01 -0.14 -0.04 7.03 6.80 2k92A16 ASN 73 HD22 -0.07 -0.14 -0.03 -0.04 7.74 7.46 2k92A16 GLY 74 H -0.04 0.29 -0.34 -0.55 8.43 7.80 2k92A16 GLY 74 HA2 -0.02 0.05 0.49 -0.51 4.01 4.02 2k92A16 GLY 74 HA3 -0.01 0.04 0.37 -0.51 4.01 3.90 2k92A16 HIS 75 H -0.04 0.01 -1.00 -0.55 8.41 6.84 2k92A16 HIS 75 HA -0.09 0.16 0.88 -0.75 4.63 4.83 2k92A16 HIS 75 HB2 -0.42 0.27 0.03 -0.04 3.26 3.11 2k92A16 HIS 75 HB3 -0.26 -0.09 0.15 -0.04 3.20 2.97 2k92A16 HIS 75 HD2 -0.17 0.00 -0.06 -0.04 6.97 6.70 2k92A16 HIS 75 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.63 2k92A16 GLN 76 H 0.00 0.28 0.06 -0.55 8.47 8.27 2k92A16 GLN 76 HA 0.08 -0.04 0.35 -0.75 4.36 4.00 2k92A16 GLN 76 HB2 -0.01 0.05 0.22 -0.04 2.15 2.36 2k92A16 GLN 76 HB3 0.06 -0.03 0.06 -0.04 2.02 2.07 2k92A16 GLN 76 HG2 -0.07 0.01 0.18 -0.04 2.40 2.48 2k92A16 GLN 76 HG3 -0.02 -0.02 0.10 -0.04 2.39 2.41 2k92A16 GLN 76 HE21 0.16 -0.04 0.02 -0.04 6.97 7.07 2k92A16 GLN 76 HE22 0.12 0.04 0.01 -0.04 7.69 7.82 2k92A16 ALA 77 H 0.07 0.08 0.17 -0.55 8.40 8.17 2k92A16 ALA 77 HA 0.02 -0.02 0.23 -0.75 4.34 3.82 2k92A16 ALA 77 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.31