============================================================================= 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 -0.181 6.140 -0.657 -99.200 -91.000 PHE 50 1.000 2.104 -13.481 -0.310 -99.200 -91.000 TYR 71 0.840 6.985 -3.919 0.245 -99.200 -91.000 HIS 75 0.900 11.172 -8.472 0.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k92A11 SER 1 HA -0.01 0.07 0.18 -0.75 4.49 3.98 2k92A11 SER 1 HB2 -0.04 -0.11 0.06 -0.04 3.95 3.83 2k92A11 SER 1 HB3 -0.03 -0.07 0.13 -0.04 3.93 3.92 2k92A11 THR 2 H -0.01 0.21 0.09 -0.55 8.28 8.02 2k92A11 THR 2 HA -0.01 0.14 0.61 -0.75 4.39 4.38 2k92A11 THR 2 HB 0.01 0.04 0.15 -0.04 4.32 4.48 2k92A11 THR 2 HG23 0.00 0.02 -0.00 -0.04 1.22 1.20 2k92A11 ILE 3 H -0.04 0.03 -0.60 -0.55 8.25 7.08 2k92A11 ILE 3 HA -0.05 0.27 0.80 -0.75 4.18 4.44 2k92A11 ILE 3 HB -0.12 0.01 -0.02 -0.04 1.89 1.72 2k92A11 ILE 3 HG12 -0.17 0.04 0.01 -0.04 1.49 1.32 2k92A11 ILE 3 HG13 -0.40 0.09 -0.07 -0.04 1.21 0.78 2k92A11 ILE 3 HG23 -0.10 0.01 -0.08 -0.04 0.93 0.72 2k92A11 ILE 3 HD13 -0.20 -0.01 -0.16 -0.04 0.88 0.47 2k92A11 GLU 4 H -0.04 0.19 -0.01 -0.55 8.60 8.19 2k92A11 GLU 4 HA -0.02 0.06 0.37 -0.75 4.29 3.94 2k92A11 GLU 4 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.06 2k92A11 GLU 4 HB3 -0.02 0.05 0.12 -0.04 1.99 2.10 2k92A11 GLU 4 HG2 -0.01 0.18 0.16 -0.04 2.34 2.63 2k92A11 GLU 4 HG3 -0.00 -0.00 -0.10 -0.04 2.34 2.20 2k92A11 GLU 5 H -0.01 0.33 -0.18 -0.55 8.60 8.20 2k92A11 GLU 5 HA 0.00 0.04 0.30 -0.75 4.29 3.88 2k92A11 GLU 5 HB2 0.00 0.02 -0.03 -0.04 2.09 2.04 2k92A11 GLU 5 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 2k92A11 GLU 5 HG2 -0.01 0.16 0.07 -0.04 2.34 2.52 2k92A11 GLU 5 HG3 -0.00 0.02 -0.28 -0.04 2.34 2.03 2k92A11 ARG 6 H -0.01 0.19 -0.74 -0.55 8.46 7.35 2k92A11 ARG 6 HA 0.00 0.10 0.60 -0.75 4.34 4.28 2k92A11 ARG 6 HB2 -0.01 0.17 0.11 -0.04 1.90 2.13 2k92A11 ARG 6 HB3 0.00 -0.04 0.03 -0.04 1.80 1.75 2k92A11 ARG 6 HG2 0.01 -0.04 0.01 -0.04 1.67 1.61 2k92A11 ARG 6 HG3 0.00 -0.10 -0.09 -0.04 1.67 1.45 2k92A11 ARG 6 HD2 0.01 -0.05 0.06 -0.04 3.22 3.20 2k92A11 ARG 6 HD3 0.01 0.21 0.18 -0.04 3.22 3.58 2k92A11 VAL 7 H -0.01 0.44 -0.02 -0.55 8.24 8.09 2k92A11 VAL 7 HA -0.01 0.01 0.39 -0.75 4.13 3.77 2k92A11 VAL 7 HB -0.00 0.09 0.20 -0.04 2.12 2.37 2k92A11 VAL 7 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.74 2k92A11 VAL 7 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 2k92A11 LYS 8 H 0.01 0.55 -0.32 -0.55 8.42 8.10 2k92A11 LYS 8 HA 0.02 -0.06 0.23 -0.75 4.32 3.77 2k92A11 LYS 8 HB2 0.01 0.20 0.03 -0.04 1.87 2.07 2k92A11 LYS 8 HB3 0.01 0.06 -0.08 -0.04 1.79 1.74 2k92A11 LYS 8 HG2 0.02 0.21 -0.10 -0.04 1.46 1.55 2k92A11 LYS 8 HG3 0.03 -0.12 -0.19 -0.04 1.46 1.14 2k92A11 LYS 8 HD2 0.03 -0.18 -0.19 -0.04 1.69 1.31 2k92A11 LYS 8 HD3 0.02 0.17 -0.11 -0.04 1.68 1.71 2k92A11 LYS 8 HE2 0.01 0.12 -0.03 -0.04 2.99 3.05 2k92A11 LYS 8 HE3 0.01 -0.06 -0.00 -0.04 2.99 2.90 2k92A11 LYS 9 H 0.00 0.35 -0.51 -0.55 8.42 7.71 2k92A11 LYS 9 HA 0.00 0.03 0.38 -0.75 4.32 3.98 2k92A11 LYS 9 HB2 0.00 0.25 0.20 -0.04 1.87 2.28 2k92A11 LYS 9 HB3 0.00 -0.01 -0.01 -0.04 1.79 1.73 2k92A11 LYS 9 HG2 0.00 -0.03 0.02 -0.04 1.46 1.40 2k92A11 LYS 9 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 2k92A11 LYS 9 HD2 0.00 0.03 0.02 -0.04 1.69 1.71 2k92A11 LYS 9 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 2k92A11 LYS 9 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 2k92A11 LYS 9 HE3 0.00 0.01 -0.00 -0.04 2.99 2.95 2k92A11 ILE 10 H -0.00 0.38 -0.06 -0.55 8.25 8.02 2k92A11 ILE 10 HA -0.01 0.01 0.39 -0.75 4.18 3.82 2k92A11 ILE 10 HB -0.00 0.20 0.22 -0.04 1.89 2.26 2k92A11 ILE 10 HG12 0.00 -0.03 0.01 -0.04 1.49 1.43 2k92A11 ILE 10 HG13 0.00 0.06 0.05 -0.04 1.21 1.27 2k92A11 ILE 10 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.79 2k92A11 ILE 10 HD13 0.00 0.01 -0.10 -0.04 0.88 0.76 2k92A11 ILE 11 H -0.01 0.55 -0.17 -0.55 8.25 8.07 2k92A11 ILE 11 HA -0.10 -0.02 0.52 -0.75 4.18 3.83 2k92A11 ILE 11 HB 0.02 0.11 0.03 -0.04 1.89 2.00 2k92A11 ILE 11 HG12 -0.00 0.17 0.01 -0.04 1.49 1.63 2k92A11 ILE 11 HG13 0.05 -0.10 -0.02 -0.04 1.21 1.10 2k92A11 ILE 11 HG23 -0.07 -0.03 0.02 -0.04 0.93 0.80 2k92A11 ILE 11 HD13 -0.14 -0.00 -0.01 -0.04 0.88 0.68 2k92A11 GLY 12 H -0.01 0.42 -0.32 -0.55 8.43 7.98 2k92A11 GLY 12 HA2 0.00 -0.04 0.39 -0.51 4.01 3.85 2k92A11 GLY 12 HA3 0.00 -0.00 0.28 -0.51 4.01 3.78 2k92A11 GLN 13 H -0.02 0.43 -0.28 -0.55 8.47 8.05 2k92A11 GLN 13 HA -0.01 0.17 0.86 -0.75 4.36 4.62 2k92A11 GLN 13 HB2 -0.01 0.09 0.05 -0.04 2.15 2.24 2k92A11 GLN 13 HB3 -0.01 -0.03 -0.05 -0.04 2.02 1.89 2k92A11 GLN 13 HG2 -0.00 -0.02 -0.10 -0.04 2.40 2.24 2k92A11 GLN 13 HG3 -0.00 -0.05 -0.05 -0.04 2.39 2.25 2k92A11 GLN 13 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 2k92A11 GLN 13 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.62 2k92A11 GLN 14 H -0.03 0.72 0.25 -0.55 8.47 8.85 2k92A11 GLN 14 HA -0.03 -0.04 0.32 -0.75 4.36 3.85 2k92A11 GLN 14 HB2 -0.08 -0.01 0.20 -0.04 2.15 2.22 2k92A11 GLN 14 HB3 -0.08 -0.06 -0.02 -0.04 2.02 1.81 2k92A11 GLN 14 HG2 -0.03 0.09 0.16 -0.04 2.40 2.58 2k92A11 GLN 14 HG3 -0.04 -0.12 -0.10 -0.04 2.39 2.10 2k92A11 GLN 14 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.88 2k92A11 GLN 14 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2k92A11 LEU 15 H -0.09 0.14 -0.07 -0.55 8.37 7.81 2k92A11 LEU 15 HA -0.08 -0.02 0.36 -0.75 4.35 3.86 2k92A11 LEU 15 HB2 -0.05 0.15 0.18 -0.04 1.64 1.87 2k92A11 LEU 15 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.50 2k92A11 LEU 15 HG -0.25 0.02 0.17 -0.04 1.64 1.55 2k92A11 LEU 15 HD13 -0.36 -0.03 -0.01 -0.04 0.93 0.49 2k92A11 LEU 15 HD23 -0.31 -0.04 0.04 -0.04 0.89 0.54 2k92A11 GLY 16 H -0.02 0.03 -0.12 -0.55 8.43 7.77 2k92A11 GLY 16 HA2 -0.01 0.14 0.25 -0.51 4.01 3.88 2k92A11 GLY 16 HA3 -0.01 0.12 0.88 -0.51 4.01 4.49 2k92A11 VAL 17 H -0.00 0.25 0.20 -0.55 8.24 8.14 2k92A11 VAL 17 HA 0.01 0.19 0.90 -0.75 4.13 4.48 2k92A11 VAL 17 HB 0.02 -0.19 0.18 -0.04 2.12 2.10 2k92A11 VAL 17 HG13 0.03 -0.01 -0.23 -0.04 0.97 0.72 2k92A11 VAL 17 HG23 0.03 0.01 0.01 -0.04 0.95 0.95 2k92A11 LYS 18 H 0.02 0.04 0.16 -0.55 8.42 8.08 2k92A11 LYS 18 HA 0.01 0.24 0.62 -0.75 4.32 4.43 2k92A11 LYS 18 HB2 0.01 -0.03 0.15 -0.04 1.87 1.96 2k92A11 LYS 18 HB3 0.01 -0.20 0.21 -0.04 1.79 1.77 2k92A11 LYS 18 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 2k92A11 LYS 18 HG3 0.01 0.10 0.04 -0.04 1.46 1.56 2k92A11 LYS 18 HD2 0.01 -0.07 0.10 -0.04 1.69 1.70 2k92A11 LYS 18 HD3 0.01 0.05 0.03 -0.04 1.68 1.73 2k92A11 LYS 18 HE2 0.01 0.05 -0.08 -0.04 2.99 2.92 2k92A11 LYS 18 HE3 0.01 -0.09 -0.42 -0.04 2.99 2.44 2k92A11 GLN 19 H 0.01 0.07 0.23 -0.55 8.47 8.23 2k92A11 GLN 19 HA 0.01 0.27 0.86 -0.75 4.36 4.75 2k92A11 GLN 19 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 2k92A11 GLN 19 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 2k92A11 GLN 19 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 2k92A11 GLN 19 HG3 0.01 0.01 -0.04 -0.04 2.39 2.32 2k92A11 GLN 19 HE21 0.01 0.00 -0.08 -0.04 6.97 6.85 2k92A11 GLN 19 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.59 2k92A11 GLU 20 H 0.01 -0.04 0.15 -0.55 8.60 8.17 2k92A11 GLU 20 HA 0.01 0.19 0.48 -0.75 4.29 4.22 2k92A11 GLU 20 HB2 0.01 -0.08 0.12 -0.04 2.09 2.10 2k92A11 GLU 20 HB3 0.01 0.06 -0.01 -0.04 1.99 2.00 2k92A11 GLU 20 HG2 0.01 0.06 0.03 -0.04 2.34 2.40 2k92A11 GLU 20 HG3 0.01 -0.04 0.01 -0.04 2.34 2.27 2k92A11 GLU 21 H 0.01 -0.12 -0.23 -0.55 8.60 7.71 2k92A11 GLU 21 HA 0.01 0.15 0.45 -0.75 4.29 4.15 2k92A11 GLU 21 HB2 0.02 -0.14 0.04 -0.04 2.09 1.97 2k92A11 GLU 21 HB3 0.02 0.04 -0.09 -0.04 1.99 1.91 2k92A11 GLU 21 HG2 0.01 0.04 -0.05 -0.04 2.34 2.30 2k92A11 GLU 21 HG3 0.01 -0.03 0.01 -0.04 2.34 2.29 2k92A11 VAL 22 H 0.02 0.04 -0.44 -0.55 8.24 7.31 2k92A11 VAL 22 HA 0.04 -0.07 0.43 -0.75 4.13 3.78 2k92A11 VAL 22 HB 0.03 0.16 0.07 -0.04 2.12 2.34 2k92A11 VAL 22 HG13 0.03 0.01 -0.04 -0.04 0.97 0.93 2k92A11 VAL 22 HG23 0.08 -0.03 -0.05 -0.04 0.95 0.90 2k92A11 THR 23 H 0.04 0.05 0.25 -0.55 8.28 8.07 2k92A11 THR 23 HA 0.02 0.26 0.73 -0.75 4.39 4.65 2k92A11 THR 23 HB 0.01 -0.02 0.02 -0.04 4.32 4.29 2k92A11 THR 23 HG23 0.01 0.07 -0.42 -0.04 1.22 0.84 2k92A11 ASN 24 H 0.02 0.27 0.06 -0.55 8.53 8.34 2k92A11 ASN 24 HA 0.04 0.01 0.52 -0.75 4.76 4.57 2k92A11 ASN 24 HB2 0.02 0.01 0.16 -0.04 2.88 3.02 2k92A11 ASN 24 HB3 0.02 0.04 0.05 -0.04 2.79 2.86 2k92A11 ASN 24 HD21 0.01 0.00 0.06 -0.04 7.03 7.05 2k92A11 ASN 24 HD22 0.00 0.05 0.05 -0.04 7.74 7.80 2k92A11 ASN 25 H 0.01 0.37 0.21 -0.55 8.53 8.58 2k92A11 ASN 25 HA -0.01 0.02 0.40 -0.75 4.76 4.42 2k92A11 ASN 25 HB2 -0.00 0.18 -0.35 -0.04 2.88 2.66 2k92A11 ASN 25 HB3 -0.01 -0.01 -0.17 -0.04 2.79 2.56 2k92A11 ASN 25 HD21 -0.00 0.12 0.12 -0.04 7.03 7.22 2k92A11 ASN 25 HD22 -0.01 -0.01 0.04 -0.04 7.74 7.72 2k92A11 ALA 26 H 0.00 0.15 0.10 -0.55 8.40 8.10 2k92A11 ALA 26 HA -0.04 0.13 0.37 -0.75 4.34 4.06 2k92A11 ALA 26 HB3 0.01 0.03 0.14 -0.04 1.41 1.55 2k92A11 SER 27 H -0.09 0.18 0.06 -0.55 8.46 8.06 2k92A11 SER 27 HA -0.53 0.27 1.04 -0.75 4.49 4.52 2k92A11 SER 27 HB2 -0.16 -0.24 0.26 -0.04 3.95 3.77 2k92A11 SER 27 HB3 -0.25 0.10 0.03 -0.04 3.93 3.78 2k92A11 PHE 28 H -0.39 0.23 -0.05 -0.55 8.34 7.58 2k92A11 PHE 28 HA 0.00 -0.02 0.26 -0.75 4.62 4.10 2k92A11 PHE 28 HB2 0.00 0.06 -0.09 -0.04 3.15 3.08 2k92A11 PHE 28 HB3 0.00 0.03 0.06 -0.04 3.06 3.11 2k92A11 PHE 28 HD2 0.00 -0.01 -0.05 -0.04 7.28 7.17 2k92A11 PHE 28 HE2 0.00 -0.08 -0.24 -0.04 7.38 7.02 2k92A11 PHE 28 HZ 0.00 0.37 -0.32 -0.04 7.32 7.33 2k92A11 VAL 29 H -0.46 0.19 -0.50 -0.55 8.24 6.92 2k92A11 VAL 29 HA 0.20 0.13 0.36 -0.75 4.13 4.06 2k92A11 VAL 29 HB -0.01 0.02 0.10 -0.04 2.12 2.18 2k92A11 VAL 29 HG13 0.11 0.02 0.12 -0.04 0.97 1.19 2k92A11 VAL 29 HG23 -0.27 0.14 0.04 -0.04 0.95 0.82 2k92A11 GLU 30 H -0.05 0.03 0.06 -0.55 8.60 8.09 2k92A11 GLU 30 HA 0.01 0.20 0.71 -0.75 4.29 4.46 2k92A11 GLU 30 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.03 2k92A11 GLU 30 HB3 -0.02 -0.02 0.03 -0.04 1.99 1.93 2k92A11 GLU 30 HG2 0.00 0.04 0.03 -0.04 2.34 2.38 2k92A11 GLU 30 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2k92A11 ASP 31 H -0.06 0.06 0.07 -0.55 8.40 7.92 2k92A11 ASP 31 HA -0.02 0.02 0.30 -0.75 4.63 4.17 2k92A11 ASP 31 HB2 -0.08 -0.04 0.21 -0.04 2.71 2.76 2k92A11 ASP 31 HB3 -0.03 -0.14 -0.33 -0.04 2.70 2.16 2k92A11 LEU 32 H 0.02 0.05 -0.48 -0.55 8.37 7.42 2k92A11 LEU 32 HA 0.02 0.18 0.85 -0.75 4.35 4.65 2k92A11 LEU 32 HB2 0.09 -0.13 0.10 -0.04 1.64 1.65 2k92A11 LEU 32 HB3 0.05 0.07 -0.02 -0.04 1.64 1.70 2k92A11 LEU 32 HG 0.03 0.05 -0.29 -0.04 1.64 1.39 2k92A11 LEU 32 HD13 0.07 -0.04 -0.19 -0.04 0.93 0.73 2k92A11 LEU 32 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 2k92A11 GLY 33 H 0.09 0.21 0.05 -0.55 8.43 8.23 2k92A11 GLY 33 HA2 0.05 0.13 0.44 -0.51 4.01 4.12 2k92A11 GLY 33 HA3 0.04 0.04 0.59 -0.51 4.01 4.17 2k92A11 ALA 34 H 0.09 0.54 0.14 -0.55 8.40 8.63 2k92A11 ALA 34 HA 0.04 0.09 0.66 -0.75 4.34 4.37 2k92A11 ALA 34 HB3 0.13 -0.01 -0.14 -0.04 1.41 1.34 2k92A11 ASP 35 H 0.03 0.24 0.01 -0.55 8.40 8.12 2k92A11 ASP 35 HA 0.04 0.23 0.97 -0.75 4.63 5.11 2k92A11 ASP 35 HB2 0.02 0.02 0.05 -0.04 2.71 2.76 2k92A11 ASP 35 HB3 0.02 0.03 0.21 -0.04 2.70 2.92 2k92A11 SER 36 H 0.01 -0.01 -0.17 -0.55 8.46 7.74 2k92A11 SER 36 HA 0.00 0.28 0.90 -0.75 4.49 4.91 2k92A11 SER 36 HB2 0.00 0.11 -0.05 -0.04 3.95 3.97 2k92A11 SER 36 HB3 -0.00 -0.04 0.13 -0.04 3.93 3.97 2k92A11 LEU 37 H -0.02 0.27 0.09 -0.55 8.37 8.17 2k92A11 LEU 37 HA -0.03 0.08 0.65 -0.75 4.35 4.29 2k92A11 LEU 37 HB2 -0.03 0.28 0.20 -0.04 1.64 2.05 2k92A11 LEU 37 HB3 -0.03 -0.01 0.15 -0.04 1.64 1.71 2k92A11 LEU 37 HG -0.01 -0.20 -0.02 -0.04 1.64 1.37 2k92A11 LEU 37 HD13 -0.01 0.07 0.11 -0.04 0.93 1.06 2k92A11 LEU 37 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2k92A11 ASP 38 H -0.03 0.06 -0.89 -0.55 8.40 7.00 2k92A11 ASP 38 HA -0.18 0.16 0.37 -0.75 4.63 4.22 2k92A11 ASP 38 HB2 0.01 0.04 -0.19 -0.04 2.71 2.53 2k92A11 ASP 38 HB3 -0.00 -0.15 0.01 -0.04 2.70 2.52 2k92A11 THR 39 H -0.03 0.11 -0.04 -0.55 8.28 7.77 2k92A11 THR 39 HA -0.06 0.20 0.63 -0.75 4.39 4.40 2k92A11 THR 39 HB -0.01 -0.01 0.08 -0.04 4.32 4.34 2k92A11 THR 39 HG23 -0.02 0.02 -0.20 -0.04 1.22 0.98 2k92A11 VAL 40 H -0.02 0.14 0.02 -0.55 8.24 7.83 2k92A11 VAL 40 HA -0.01 0.06 0.30 -0.75 4.13 3.73 2k92A11 VAL 40 HB -0.02 -0.00 0.09 -0.04 2.12 2.15 2k92A11 VAL 40 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 2k92A11 VAL 40 HG23 -0.01 0.03 0.09 -0.04 0.95 1.02 2k92A11 GLU 41 H -0.04 -0.01 -0.70 -0.55 8.60 7.30 2k92A11 GLU 41 HA -0.02 0.06 0.49 -0.75 4.29 4.06 2k92A11 GLU 41 HB2 -0.04 -0.00 0.05 -0.04 2.09 2.05 2k92A11 GLU 41 HB3 -0.05 0.03 -0.03 -0.04 1.99 1.90 2k92A11 GLU 41 HG2 -0.03 0.25 0.08 -0.04 2.34 2.60 2k92A11 GLU 41 HG3 -0.02 -0.07 0.05 -0.04 2.34 2.25 2k92A11 LEU 42 H -0.08 0.33 -0.19 -0.55 8.37 7.89 2k92A11 LEU 42 HA -0.05 -0.06 0.34 -0.75 4.35 3.83 2k92A11 LEU 42 HB2 -0.16 0.04 0.20 -0.04 1.64 1.68 2k92A11 LEU 42 HB3 -0.09 0.03 0.34 -0.04 1.64 1.89 2k92A11 LEU 42 HG -0.01 -0.09 0.03 -0.04 1.64 1.53 2k92A11 LEU 42 HD13 -0.07 -0.01 -0.03 -0.04 0.93 0.78 2k92A11 LEU 42 HD23 0.02 -0.02 -0.30 -0.04 0.89 0.55 2k92A11 VAL 43 H -0.02 1.03 -0.52 -0.55 8.24 8.18 2k92A11 VAL 43 HA 0.03 -0.08 0.33 -0.75 4.13 3.65 2k92A11 VAL 43 HB -0.00 0.20 0.10 -0.04 2.12 2.37 2k92A11 VAL 43 HG13 0.01 -0.06 -0.07 -0.04 0.97 0.81 2k92A11 VAL 43 HG23 -0.02 -0.06 -0.33 -0.04 0.95 0.50 2k92A11 MET 44 H -0.00 0.39 0.05 -0.55 8.47 8.36 2k92A11 MET 44 HA 0.01 -0.02 0.36 -0.75 4.52 4.12 2k92A11 MET 44 HB2 -0.01 0.16 0.24 -0.04 2.15 2.50 2k92A11 MET 44 HB3 -0.00 -0.03 0.01 -0.04 2.03 1.96 2k92A11 MET 44 HG2 0.00 -0.06 0.09 -0.04 2.63 2.62 2k92A11 MET 44 HG3 -0.00 0.08 0.13 -0.04 2.56 2.73 2k92A11 MET 44 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06 2k92A11 ALA 45 H -0.00 0.46 -0.19 -0.55 8.40 8.12 2k92A11 ALA 45 HA 0.01 0.01 0.43 -0.75 4.34 4.03 2k92A11 ALA 45 HB3 -0.01 0.00 0.11 -0.04 1.41 1.48 2k92A11 LEU 46 H 0.03 1.01 0.19 -0.55 8.37 9.06 2k92A11 LEU 46 HA 0.02 -0.07 0.40 -0.75 4.35 3.95 2k92A11 LEU 46 HB2 0.13 0.10 0.12 -0.04 1.64 1.95 2k92A11 LEU 46 HB3 0.25 -0.02 0.10 -0.04 1.64 1.93 2k92A11 LEU 46 HG 0.06 0.00 0.08 -0.04 1.64 1.74 2k92A11 LEU 46 HD13 0.26 -0.01 0.00 -0.04 0.93 1.14 2k92A11 LEU 46 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 2k92A11 GLU 47 H 0.03 0.32 -0.88 -0.55 8.60 7.53 2k92A11 GLU 47 HA 0.03 -0.06 0.61 -0.75 4.29 4.11 2k92A11 GLU 47 HB2 0.02 0.08 0.20 -0.04 2.09 2.35 2k92A11 GLU 47 HB3 0.02 -0.09 -0.08 -0.04 1.99 1.79 2k92A11 GLU 47 HG2 0.05 0.24 -0.16 -0.04 2.34 2.43 2k92A11 GLU 47 HG3 0.02 -0.12 -0.26 -0.04 2.34 1.94 2k92A11 GLU 48 H 0.02 0.97 0.32 -0.55 8.60 9.36 2k92A11 GLU 48 HA 0.01 0.02 0.37 -0.75 4.29 3.94 2k92A11 GLU 48 HB2 0.01 0.08 0.16 -0.04 2.09 2.31 2k92A11 GLU 48 HB3 0.01 -0.03 -0.04 -0.04 1.99 1.89 2k92A11 GLU 48 HG2 0.00 -0.01 0.02 -0.04 2.34 2.32 2k92A11 GLU 48 HG3 0.00 -0.06 0.01 -0.04 2.34 2.25 2k92A11 GLU 49 H 0.04 0.86 -0.09 -0.55 8.60 8.87 2k92A11 GLU 49 HA 0.08 -0.06 0.30 -0.75 4.29 3.85 2k92A11 GLU 49 HB2 0.02 0.07 0.02 -0.04 2.09 2.16 2k92A11 GLU 49 HB3 0.04 0.01 0.04 -0.04 1.99 2.03 2k92A11 GLU 49 HG2 0.06 -0.02 0.00 -0.04 2.34 2.34 2k92A11 GLU 49 HG3 -0.01 -0.09 -0.05 -0.04 2.34 2.14 2k92A11 PHE 50 H 0.14 0.15 -0.30 -0.55 8.34 7.78 2k92A11 PHE 50 HA -0.03 0.18 0.93 -0.75 4.62 4.94 2k92A11 PHE 50 HB2 -0.08 -0.04 0.03 -0.04 3.15 3.02 2k92A11 PHE 50 HB3 -0.07 0.06 0.06 -0.04 3.06 3.07 2k92A11 PHE 50 HD2 -0.04 0.10 -0.13 -0.04 7.28 7.17 2k92A11 PHE 50 HE2 -0.02 -0.00 0.01 -0.04 7.38 7.33 2k92A11 PHE 50 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.22 2k92A11 ASP 51 H 0.09 0.10 0.04 -0.55 8.40 8.09 2k92A11 ASP 51 HA 0.01 0.14 0.41 -0.75 4.63 4.43 2k92A11 ASP 51 HB2 -0.01 -0.04 -0.34 -0.04 2.71 2.28 2k92A11 ASP 51 HB3 -0.01 -0.09 0.15 -0.04 2.70 2.70 2k92A11 THR 52 H -0.01 0.22 0.12 -0.55 8.28 8.07 2k92A11 THR 52 HA -0.12 -0.03 0.43 -0.75 4.39 3.92 2k92A11 THR 52 HB -0.42 0.35 0.15 -0.04 4.32 4.36 2k92A11 THR 52 HG23 -0.21 -0.06 -0.06 -0.04 1.22 0.85 2k92A11 GLU 53 H 0.01 0.15 0.04 -0.55 8.60 8.26 2k92A11 GLU 53 HA 0.04 0.11 0.54 -0.75 4.29 4.24 2k92A11 GLU 53 HB2 0.02 0.02 -0.08 -0.04 2.09 2.00 2k92A11 GLU 53 HB3 0.02 0.02 0.02 -0.04 1.99 2.00 2k92A11 GLU 53 HG2 0.02 0.03 0.05 -0.04 2.34 2.40 2k92A11 GLU 53 HG3 0.03 -0.01 0.15 -0.04 2.34 2.47 2k92A11 ILE 54 H 0.07 0.22 0.11 -0.55 8.25 8.10 2k92A11 ILE 54 HA -0.28 0.11 0.26 -0.75 4.18 3.52 2k92A11 ILE 54 HB 0.03 0.11 0.05 -0.04 1.89 2.04 2k92A11 ILE 54 HG12 -0.95 0.06 -0.10 -0.04 1.49 0.46 2k92A11 ILE 54 HG13 -0.17 -0.01 -0.13 -0.04 1.21 0.86 2k92A11 ILE 54 HG23 -0.04 -0.04 -0.08 -0.04 0.93 0.73 2k92A11 ILE 54 HD13 -0.22 -0.00 -0.32 -0.04 0.88 0.30 2k92A11 PRO 55 HA -0.03 0.12 0.53 -0.51 4.44 4.56 2k92A11 PRO 55 HB2 -0.02 -0.13 -0.02 -0.04 2.28 2.06 2k92A11 PRO 55 HB3 -0.00 0.12 0.10 -0.04 2.02 2.20 2k92A11 PRO 55 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.91 2k92A11 PRO 55 HG3 0.03 0.14 0.05 -0.04 2.03 2.20 2k92A11 PRO 55 HD2 -0.35 0.01 0.12 -0.04 3.68 3.43 2k92A11 PRO 55 HD3 -0.08 0.33 0.12 -0.04 3.65 3.99 2k92A11 ASP 56 H -0.02 0.23 0.16 -0.55 8.40 8.22 2k92A11 ASP 56 HA -0.03 0.08 0.32 -0.75 4.63 4.26 2k92A11 ASP 56 HB2 -0.01 0.08 0.15 -0.04 2.71 2.89 2k92A11 ASP 56 HB3 -0.01 -0.07 0.16 -0.04 2.70 2.74 2k92A11 GLU 57 H -0.02 0.14 -0.08 -0.55 8.60 8.10 2k92A11 GLU 57 HA -0.01 0.06 0.27 -0.75 4.29 3.86 2k92A11 GLU 57 HB2 -0.01 0.07 0.03 -0.04 2.09 2.13 2k92A11 GLU 57 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2k92A11 GLU 57 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 2k92A11 GLU 57 HG3 -0.03 -0.03 -0.22 -0.04 2.34 2.01 2k92A11 GLU 58 H -0.06 0.23 -1.01 -0.55 8.60 7.21 2k92A11 GLU 58 HA -0.05 0.12 0.75 -0.75 4.29 4.35 2k92A11 GLU 58 HB2 -0.15 0.02 0.05 -0.04 2.09 1.97 2k92A11 GLU 58 HB3 -0.28 -0.01 -0.15 -0.04 1.99 1.51 2k92A11 GLU 58 HG2 -0.05 -0.00 -0.10 -0.04 2.34 2.15 2k92A11 GLU 58 HG3 -0.07 0.02 -0.08 -0.04 2.34 2.17 2k92A11 ALA 59 H -0.08 0.90 0.16 -0.55 8.40 8.83 2k92A11 ALA 59 HA -0.05 0.02 0.20 -0.75 4.34 3.76 2k92A11 ALA 59 HB3 -0.03 -0.03 -0.08 -0.04 1.41 1.23 2k92A11 GLU 60 H -0.01 0.53 -0.53 -0.55 8.60 8.04 2k92A11 GLU 60 HA 0.03 0.08 0.55 -0.75 4.29 4.20 2k92A11 GLU 60 HB2 0.00 -0.03 -0.04 -0.04 2.09 1.98 2k92A11 GLU 60 HB3 -0.00 0.08 -0.07 -0.04 1.99 1.96 2k92A11 GLU 60 HG2 0.00 -0.03 0.03 -0.04 2.34 2.31 2k92A11 GLU 60 HG3 0.01 -0.02 -0.00 -0.04 2.34 2.28 2k92A11 LYS 61 H -0.02 0.20 -0.18 -0.55 8.42 7.87 2k92A11 LYS 61 HA -0.01 0.02 0.48 -0.75 4.32 4.06 2k92A11 LYS 61 HB2 -0.02 0.29 0.38 -0.04 1.87 2.48 2k92A11 LYS 61 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 2k92A11 LYS 61 HG2 -0.01 -0.05 0.13 -0.04 1.46 1.49 2k92A11 LYS 61 HG3 -0.01 -0.00 0.08 -0.04 1.46 1.49 2k92A11 LYS 61 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 2k92A11 LYS 61 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 2k92A11 LYS 61 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.97 2k92A11 LYS 61 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 2k92A11 ILE 62 H 0.01 0.36 -0.89 -0.55 8.25 7.18 2k92A11 ILE 62 HA 0.04 0.05 0.83 -0.75 4.18 4.34 2k92A11 ILE 62 HB 0.09 -0.12 0.05 -0.04 1.89 1.88 2k92A11 ILE 62 HG12 0.00 0.08 -0.15 -0.04 1.49 1.37 2k92A11 ILE 62 HG13 0.13 0.05 -0.15 -0.04 1.21 1.20 2k92A11 ILE 62 HG23 -0.03 -0.05 -0.43 -0.04 0.93 0.38 2k92A11 ILE 62 HD13 -0.04 -0.05 -0.15 -0.04 0.88 0.60 2k92A11 THR 63 H 0.00 0.40 -0.38 -0.55 8.28 7.75 2k92A11 THR 63 HA 0.05 0.03 0.36 -0.75 4.39 4.09 2k92A11 THR 63 HB -0.04 0.11 0.18 -0.04 4.32 4.53 2k92A11 THR 63 HG23 -0.06 -0.01 -0.01 -0.04 1.22 1.10 2k92A11 THR 64 H -0.08 -0.01 -0.77 -0.55 8.28 6.87 2k92A11 THR 64 HA -0.71 0.09 1.00 -0.75 4.39 4.01 2k92A11 THR 64 HB -0.09 -0.11 0.05 -0.04 4.32 4.14 2k92A11 THR 64 HG23 -0.19 0.05 -0.18 -0.04 1.22 0.86 2k92A11 VAL 65 H 0.07 0.27 0.18 -0.55 8.24 8.20 2k92A11 VAL 65 HA 0.30 0.18 0.50 -0.75 4.13 4.35 2k92A11 VAL 65 HB 0.12 -0.03 0.13 -0.04 2.12 2.29 2k92A11 VAL 65 HG13 0.09 0.01 -0.16 -0.04 0.97 0.86 2k92A11 VAL 65 HG23 0.35 0.01 0.02 -0.04 0.95 1.29 2k92A11 GLN 66 H 0.04 0.09 -0.07 -0.55 8.47 7.99 2k92A11 GLN 66 HA 0.03 0.05 0.27 -0.75 4.36 3.96 2k92A11 GLN 66 HB2 0.01 0.07 -0.25 -0.04 2.15 1.94 2k92A11 GLN 66 HB3 0.01 -0.02 -0.03 -0.04 2.02 1.93 2k92A11 GLN 66 HG2 0.01 0.09 -0.03 -0.04 2.40 2.42 2k92A11 GLN 66 HG3 0.01 0.01 -0.20 -0.04 2.39 2.18 2k92A11 GLN 66 HE21 0.02 -0.01 -0.11 -0.04 6.97 6.83 2k92A11 GLN 66 HE22 0.01 -0.00 0.04 -0.04 7.69 7.70 2k92A11 ALA 67 H 0.05 0.11 -0.47 -0.55 8.40 7.54 2k92A11 ALA 67 HA 0.06 0.03 0.37 -0.75 4.34 4.04 2k92A11 ALA 67 HB3 0.05 0.06 0.06 -0.04 1.41 1.54 2k92A11 ALA 68 H 0.13 0.32 -0.11 -0.55 8.40 8.20 2k92A11 ALA 68 HA 0.25 -0.01 0.29 -0.75 4.34 4.13 2k92A11 ALA 68 HB3 0.13 -0.00 0.11 -0.04 1.41 1.60 2k92A11 ILE 69 H 0.07 0.42 -0.84 -0.55 8.25 7.35 2k92A11 ILE 69 HA -0.02 0.04 0.66 -0.75 4.18 4.11 2k92A11 ILE 69 HB 0.02 0.28 0.20 -0.04 1.89 2.35 2k92A11 ILE 69 HG12 -0.00 -0.14 0.01 -0.04 1.49 1.31 2k92A11 ILE 69 HG13 0.01 -0.02 -0.17 -0.04 1.21 1.00 2k92A11 ILE 69 HG23 -0.02 -0.03 -0.08 -0.04 0.93 0.75 2k92A11 ILE 69 HD13 0.04 0.02 -0.18 -0.04 0.88 0.72 2k92A11 ASP 70 H 0.05 0.44 0.27 -0.55 8.40 8.61 2k92A11 ASP 70 HA 0.02 -0.00 0.34 -0.75 4.63 4.23 2k92A11 ASP 70 HB2 0.03 -0.03 0.11 -0.04 2.71 2.79 2k92A11 ASP 70 HB3 0.06 0.03 0.06 -0.04 2.70 2.81 2k92A11 TYR 71 H 0.16 0.49 -0.78 -0.55 8.29 7.61 2k92A11 TYR 71 HA 0.03 0.12 0.53 -0.75 4.56 4.49 2k92A11 TYR 71 HB2 0.03 -0.06 -0.16 -0.04 3.06 2.82 2k92A11 TYR 71 HB3 0.02 0.08 -0.11 -0.04 2.98 2.92 2k92A11 TYR 71 HD2 0.05 0.01 -0.08 -0.04 7.15 7.09 2k92A11 TYR 71 HE2 0.03 -0.01 -0.13 -0.04 6.85 6.70 2k92A11 ILE 72 H -0.18 0.43 0.01 -0.55 8.25 7.96 2k92A11 ILE 72 HA -0.73 0.11 0.33 -0.75 4.18 3.13 2k92A11 ILE 72 HB -0.21 -0.01 0.23 -0.04 1.89 1.85 2k92A11 ILE 72 HG12 -0.45 -0.00 0.15 -0.04 1.49 1.14 2k92A11 ILE 72 HG13 -0.13 -0.07 0.10 -0.04 1.21 1.07 2k92A11 ILE 72 HG23 -0.36 -0.02 -0.11 -0.04 0.93 0.40 2k92A11 ILE 72 HD13 -0.26 -0.02 0.10 -0.04 0.88 0.65 2k92A11 ASN 73 H -0.12 0.75 -0.18 -0.55 8.53 8.43 2k92A11 ASN 73 HA -0.14 0.06 0.43 -0.75 4.76 4.35 2k92A11 ASN 73 HB2 -0.05 0.18 0.01 -0.04 2.88 2.98 2k92A11 ASN 73 HB3 -0.04 0.01 -0.13 -0.04 2.79 2.60 2k92A11 ASN 73 HD21 -0.07 -0.07 0.00 -0.04 7.03 6.85 2k92A11 ASN 73 HD22 -0.06 0.06 0.05 -0.04 7.74 7.75 2k92A11 GLY 74 H -0.02 0.14 -0.69 -0.55 8.43 7.31 2k92A11 GLY 74 HA2 0.01 0.02 0.54 -0.51 4.01 4.07 2k92A11 GLY 74 HA3 0.04 0.07 0.38 -0.51 4.01 4.00 2k92A11 HIS 75 H -0.01 0.17 -1.03 -0.55 8.41 6.99 2k92A11 HIS 75 HA 0.00 0.04 0.50 -0.75 4.63 4.42 2k92A11 HIS 75 HB2 0.07 0.03 -0.30 -0.04 3.26 3.01 2k92A11 HIS 75 HB3 -0.15 -0.02 0.05 -0.04 3.20 3.04 2k92A11 HIS 75 HD2 0.03 0.03 -0.12 -0.04 6.97 6.87 2k92A11 HIS 75 HE1 0.08 -0.07 -0.00 -0.04 7.75 7.71 2k92A11 GLN 76 H 0.05 0.25 0.01 -0.55 8.47 8.23 2k92A11 GLN 76 HA 0.15 0.18 0.93 -0.75 4.36 4.87 2k92A11 GLN 76 HB2 0.04 -0.07 0.09 -0.04 2.15 2.16 2k92A11 GLN 76 HB3 -0.19 0.28 -0.00 -0.04 2.02 2.07 2k92A11 GLN 76 HG2 -0.05 0.17 0.16 -0.04 2.40 2.63 2k92A11 GLN 76 HG3 0.01 -0.02 -0.13 -0.04 2.39 2.21 2k92A11 GLN 76 HE21 -0.06 -0.11 -0.02 -0.04 6.97 6.73 2k92A11 GLN 76 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2k92A11 ALA 77 H 0.24 0.13 0.05 -0.55 8.40 8.28 2k92A11 ALA 77 HA 0.07 0.24 0.70 -0.75 4.34 4.60 2k92A11 ALA 77 HB3 0.06 0.03 -0.03 -0.04 1.41 1.44