============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 12 0.840 24.047 -15.844 -9.124 -99.200 -91.000 PHE 15 1.000 35.137 -22.989 -12.268 -99.200 -91.000 PHE 22 1.000 20.981 -34.993 -11.069 -99.200 -91.000 PHE 23 1.000 22.381 -25.650 -9.936 -99.200 -91.000 HIS 26 0.900 16.737 -25.059 -2.208 -99.200 -91.000 TRP 39 1.040 15.660 -18.828 -19.039 -99.200 -91.000 TRP6 39 1.020 15.078 -16.668 -19.791 -99.200 -91.000 HIS 61 0.900 17.311 -11.147 1.969 -99.200 -91.000 TRP 65 1.040 18.552 -17.284 -0.117 -99.200 -91.000 TRP6 65 1.020 17.201 -16.694 1.725 -99.200 -91.000 HIS 75 0.900 32.021 -27.368 -2.531 -99.200 -91.000 PHE 81 1.000 26.704 -8.606 -10.062 -99.200 -91.000 TYR 92 0.840 9.876 -15.513 -19.278 -99.200 -91.000 PHE 95 1.000 8.116 -20.042 -9.327 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7kA6 GLY 1 HA2 -0.00 -0.11 0.20 -0.51 4.01 3.59 2k7kA6 GLY 1 HA3 -0.00 -0.02 0.12 -0.51 4.01 3.60 2k7kA6 ALA 2 H -0.00 0.07 0.07 -0.55 8.40 7.99 2k7kA6 ALA 2 HA -0.00 0.20 0.88 -0.75 4.34 4.66 2k7kA6 ALA 2 HB3 -0.00 0.03 0.01 -0.04 1.41 1.41 2k7kA6 GLU 3 H -0.00 0.13 0.10 -0.55 8.60 8.28 2k7kA6 GLU 3 HA -0.00 0.23 0.85 -0.75 4.29 4.62 2k7kA6 GLU 3 HB2 -0.00 0.01 0.03 -0.04 2.09 2.09 2k7kA6 GLU 3 HB3 -0.00 -0.07 0.08 -0.04 1.99 1.96 2k7kA6 GLU 3 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 2k7kA6 GLU 3 HG3 -0.00 0.06 -0.03 -0.04 2.34 2.33 2k7kA6 GLY 4 H -0.00 0.11 0.10 -0.55 8.43 8.10 2k7kA6 GLY 4 HA2 -0.00 0.03 0.34 -0.51 4.01 3.86 2k7kA6 GLY 4 HA3 -0.00 0.02 0.41 -0.51 4.01 3.93 2k7kA6 ASN 5 H -0.00 0.12 0.19 -0.55 8.53 8.29 2k7kA6 ASN 5 HA -0.00 -0.05 0.47 -0.75 4.76 4.41 2k7kA6 ASN 5 HB2 -0.00 0.05 0.27 -0.04 2.88 3.16 2k7kA6 ASN 5 HB3 -0.00 0.01 0.12 -0.04 2.79 2.87 2k7kA6 ASN 5 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.01 2k7kA6 ASN 5 HD22 -0.00 0.02 0.03 -0.04 7.74 7.76 2k7kA6 THR 6 H -0.01 0.17 0.30 -0.55 8.28 8.20 2k7kA6 THR 6 HA -0.00 0.21 0.85 -0.75 4.39 4.69 2k7kA6 THR 6 HB -0.01 -0.08 -0.02 -0.04 4.32 4.16 2k7kA6 THR 6 HG23 -0.00 -0.00 -0.09 -0.04 1.22 1.08 2k7kA6 LEU 7 H -0.00 0.37 0.12 -0.55 8.37 8.31 2k7kA6 LEU 7 HA -0.01 -0.09 0.43 -0.75 4.35 3.93 2k7kA6 LEU 7 HB2 0.00 0.30 -0.16 -0.04 1.64 1.74 2k7kA6 LEU 7 HB3 0.00 -0.01 -0.34 -0.04 1.64 1.25 2k7kA6 LEU 7 HG 0.01 -0.17 -0.07 -0.04 1.64 1.37 2k7kA6 LEU 7 HD13 -0.00 -0.01 -0.15 -0.04 0.93 0.73 2k7kA6 LEU 7 HD23 0.00 0.04 -0.02 -0.04 0.89 0.87 2k7kA6 ILE 8 H -0.02 0.47 0.37 -0.55 8.25 8.52 2k7kA6 ILE 8 HA -0.02 0.23 1.15 -0.75 4.18 4.79 2k7kA6 ILE 8 HB -0.05 0.02 0.09 -0.04 1.89 1.91 2k7kA6 ILE 8 HG12 -0.03 -0.09 0.14 -0.04 1.49 1.47 2k7kA6 ILE 8 HG13 -0.05 0.07 0.01 -0.04 1.21 1.21 2k7kA6 ILE 8 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.68 2k7kA6 ILE 8 HD13 -0.06 -0.02 -0.06 -0.04 0.88 0.69 2k7kA6 SER 9 H -0.03 0.66 0.39 -0.55 8.46 8.94 2k7kA6 SER 9 HA -0.06 0.17 1.08 -0.75 4.49 4.93 2k7kA6 SER 9 HB2 -0.02 -0.05 -0.03 -0.04 3.95 3.81 2k7kA6 SER 9 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2k7kA6 VAL 10 H -0.09 0.55 0.32 -0.55 8.24 8.48 2k7kA6 VAL 10 HA -0.03 0.09 0.66 -0.75 4.13 4.10 2k7kA6 VAL 10 HB -0.12 -0.00 -0.13 -0.04 2.12 1.83 2k7kA6 VAL 10 HG13 -0.10 0.03 -0.07 -0.04 0.97 0.78 2k7kA6 VAL 10 HG23 -0.05 0.05 0.09 -0.04 0.95 1.00 2k7kA6 ASP 11 H 0.04 0.06 0.11 -0.55 8.40 8.06 2k7kA6 ASP 11 HA -0.04 0.13 0.73 -0.75 4.63 4.70 2k7kA6 ASP 11 HB2 0.06 -0.09 0.07 -0.04 2.71 2.71 2k7kA6 ASP 11 HB3 0.02 0.13 0.23 -0.04 2.70 3.03 2k7kA6 TYR 12 H 0.10 0.32 0.20 -0.55 8.29 8.36 2k7kA6 TYR 12 HA 0.07 0.20 0.74 -0.75 4.56 4.81 2k7kA6 TYR 12 HB2 -0.01 0.00 -0.34 -0.04 3.06 2.67 2k7kA6 TYR 12 HB3 0.01 -0.06 -0.08 -0.04 2.98 2.80 2k7kA6 TYR 12 HD2 0.08 0.03 -0.03 -0.04 7.15 7.19 2k7kA6 TYR 12 HE2 0.09 0.05 -0.15 -0.04 6.85 6.80 2k7kA6 GLU 13 H -0.68 0.31 0.24 -0.55 8.60 7.92 2k7kA6 GLU 13 HA -0.04 0.30 0.77 -0.75 4.29 4.56 2k7kA6 GLU 13 HB2 -0.03 0.03 -0.13 -0.04 2.09 1.92 2k7kA6 GLU 13 HB3 -0.12 0.09 0.00 -0.04 1.99 1.92 2k7kA6 GLU 13 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 2k7kA6 GLU 13 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.15 2k7kA6 ILE 14 H -0.04 0.17 0.30 -0.55 8.25 8.14 2k7kA6 ILE 14 HA -0.10 0.41 1.06 -0.75 4.18 4.79 2k7kA6 ILE 14 HB -0.10 -0.10 0.03 -0.04 1.89 1.68 2k7kA6 ILE 14 HG12 -0.04 -0.12 -0.31 -0.04 1.49 0.98 2k7kA6 ILE 14 HG13 0.01 0.02 -0.10 -0.04 1.21 1.10 2k7kA6 ILE 14 HG23 -0.08 0.02 -0.11 -0.04 0.93 0.72 2k7kA6 ILE 14 HD13 -0.22 0.04 -0.09 -0.04 0.88 0.57 2k7kA6 PHE 15 H 0.06 0.19 0.25 -0.55 8.34 8.29 2k7kA6 PHE 15 HA -0.06 0.21 0.98 -0.75 4.62 5.00 2k7kA6 PHE 15 HB2 -0.06 0.06 -0.07 -0.04 3.15 3.04 2k7kA6 PHE 15 HB3 -0.06 -0.07 0.07 -0.04 3.06 2.97 2k7kA6 PHE 15 HD2 -0.03 -0.00 -0.08 -0.04 7.28 7.12 2k7kA6 PHE 15 HE2 -0.02 0.01 0.02 -0.04 7.38 7.35 2k7kA6 PHE 15 HZ -0.02 0.01 0.03 -0.04 7.32 7.30 2k7kA6 GLY 16 H -1.27 0.25 0.19 -0.55 8.43 7.06 2k7kA6 GLY 16 HA2 -0.39 0.07 0.37 -0.51 4.01 3.55 2k7kA6 GLY 16 HA3 -0.11 0.24 1.04 -0.51 4.01 4.68 2k7kA6 LYS 17 H -0.09 0.29 0.11 -0.55 8.42 8.19 2k7kA6 LYS 17 HA -0.17 0.16 0.66 -0.75 4.32 4.21 2k7kA6 LYS 17 HB2 -0.28 0.01 0.11 -0.04 1.87 1.67 2k7kA6 LYS 17 HB3 -0.19 -0.24 0.12 -0.04 1.79 1.44 2k7kA6 LYS 17 HG2 -0.21 -0.02 0.06 -0.04 1.46 1.25 2k7kA6 LYS 17 HG3 -0.13 0.04 0.09 -0.04 1.46 1.42 2k7kA6 LYS 17 HD2 -0.14 0.01 0.01 -0.04 1.69 1.53 2k7kA6 LYS 17 HD3 -0.22 -0.02 0.02 -0.04 1.68 1.42 2k7kA6 LYS 17 HE2 -0.08 0.03 0.00 -0.04 2.99 2.90 2k7kA6 LYS 17 HE3 -0.08 0.01 0.00 -0.04 2.99 2.88 2k7kA6 VAL 18 H -0.21 0.36 -0.76 -0.55 8.24 7.08 2k7kA6 VAL 18 HA -0.27 0.23 0.78 -0.75 4.13 4.12 2k7kA6 VAL 18 HB -0.33 -0.07 0.08 -0.04 2.12 1.76 2k7kA6 VAL 18 HG13 -0.32 0.08 -0.36 -0.04 0.97 0.33 2k7kA6 VAL 18 HG23 -0.15 0.03 -0.40 -0.04 0.95 0.39 2k7kA6 GLN 19 H -0.13 0.21 -0.24 -0.55 8.47 7.76 2k7kA6 GLN 19 HA -0.05 0.12 0.58 -0.75 4.36 4.26 2k7kA6 GLN 19 HB2 -0.07 0.03 0.16 -0.04 2.15 2.23 2k7kA6 GLN 19 HB3 -0.12 0.04 0.05 -0.04 2.02 1.95 2k7kA6 GLN 19 HG2 -0.13 -0.00 0.07 -0.04 2.40 2.30 2k7kA6 GLN 19 HG3 -0.08 0.05 -0.03 -0.04 2.39 2.28 2k7kA6 GLN 19 HE21 -0.06 0.01 -0.00 -0.04 6.97 6.88 2k7kA6 GLN 19 HE22 -0.05 0.00 0.02 -0.04 7.69 7.62 2k7kA6 GLY 20 H 0.04 0.27 -0.60 -0.55 8.43 7.60 2k7kA6 GLY 20 HA2 -0.05 -0.10 0.30 -0.51 4.01 3.65 2k7kA6 GLY 20 HA3 -0.13 0.22 0.61 -0.51 4.01 4.19 2k7kA6 VAL 21 H 0.14 0.03 -0.02 -0.55 8.24 7.83 2k7kA6 VAL 21 HA -0.10 0.29 0.81 -0.75 4.13 4.38 2k7kA6 VAL 21 HB 0.08 0.04 0.17 -0.04 2.12 2.36 2k7kA6 VAL 21 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.66 2k7kA6 VAL 21 HG23 0.11 -0.02 -0.07 -0.04 0.95 0.93 2k7kA6 PHE 22 H -0.37 0.06 -0.21 -0.55 8.34 7.27 2k7kA6 PHE 22 HA 0.01 -0.05 0.28 -0.75 4.62 4.11 2k7kA6 PHE 22 HB2 0.05 0.24 0.03 -0.04 3.15 3.42 2k7kA6 PHE 22 HB3 0.03 -0.03 0.13 -0.04 3.06 3.14 2k7kA6 PHE 22 HD2 0.02 0.03 -0.17 -0.04 7.28 7.12 2k7kA6 PHE 22 HE2 0.02 0.02 -0.04 -0.04 7.38 7.33 2k7kA6 PHE 22 HZ 0.01 0.02 -0.03 -0.04 7.32 7.29 2k7kA6 PHE 23 H 0.20 -0.05 -0.14 -0.55 8.34 7.79 2k7kA6 PHE 23 HA 0.11 0.33 0.74 -0.75 4.62 5.04 2k7kA6 PHE 23 HB2 0.08 0.08 -0.06 -0.04 3.15 3.21 2k7kA6 PHE 23 HB3 0.05 0.18 -0.16 -0.04 3.06 3.10 2k7kA6 PHE 23 HD2 0.02 -0.09 -0.15 -0.04 7.28 7.02 2k7kA6 PHE 23 HE2 0.01 0.02 -0.06 -0.04 7.38 7.31 2k7kA6 PHE 23 HZ 0.02 0.03 -0.05 -0.04 7.32 7.29 2k7kA6 ARG 24 H -0.75 0.02 0.00 -0.55 8.46 7.18 2k7kA6 ARG 24 HA -0.48 0.09 0.32 -0.75 4.34 3.53 2k7kA6 ARG 24 HB2 -0.20 0.04 -0.04 -0.04 1.90 1.67 2k7kA6 ARG 24 HB3 -0.55 0.05 0.04 -0.04 1.80 1.30 2k7kA6 ARG 24 HG2 -0.22 -0.17 0.00 -0.04 1.67 1.24 2k7kA6 ARG 24 HG3 -0.08 0.08 -0.18 -0.04 1.67 1.45 2k7kA6 ARG 24 HD2 -0.06 0.05 -0.11 -0.04 3.22 3.06 2k7kA6 ARG 24 HD3 -0.16 0.01 -0.04 -0.04 3.22 2.99 2k7kA6 LYS 25 H -0.03 0.08 -0.68 -0.55 8.42 7.24 2k7kA6 LYS 25 HA 0.02 0.04 0.27 -0.75 4.32 3.90 2k7kA6 LYS 25 HB2 0.06 -0.03 -0.03 -0.04 1.87 1.83 2k7kA6 LYS 25 HB3 0.07 0.12 -0.09 -0.04 1.79 1.85 2k7kA6 LYS 25 HG2 0.03 0.03 -0.07 -0.04 1.46 1.42 2k7kA6 LYS 25 HG3 0.03 -0.03 0.04 -0.04 1.46 1.46 2k7kA6 LYS 25 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.64 2k7kA6 LYS 25 HD3 0.02 0.05 -0.02 -0.04 1.68 1.68 2k7kA6 LYS 25 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2k7kA6 LYS 25 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2k7kA6 HIS 26 H 0.13 0.49 -0.40 -0.55 8.41 8.08 2k7kA6 HIS 26 HA 0.01 0.12 0.71 -0.75 4.63 4.71 2k7kA6 HIS 26 HB2 0.07 -0.02 0.06 -0.04 3.26 3.34 2k7kA6 HIS 26 HB3 0.10 0.11 0.07 -0.04 3.20 3.43 2k7kA6 HIS 26 HD2 0.01 -0.10 0.10 -0.04 6.97 6.94 2k7kA6 HIS 26 HE1 0.12 -0.00 -0.05 -0.04 7.75 7.77 2k7kA6 THR 27 H 0.03 0.23 -0.07 -0.55 8.28 7.91 2k7kA6 THR 27 HA -0.10 0.10 0.32 -0.75 4.39 3.95 2k7kA6 THR 27 HB -0.10 0.02 0.11 -0.04 4.32 4.30 2k7kA6 THR 27 HG23 -0.05 -0.00 -0.12 -0.04 1.22 1.01 2k7kA6 GLN 28 H -0.05 0.50 -0.27 -0.55 8.47 8.10 2k7kA6 GLN 28 HA -0.15 0.04 0.26 -0.75 4.36 3.76 2k7kA6 GLN 28 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.05 2k7kA6 GLN 28 HB3 0.00 0.09 -0.01 -0.04 2.02 2.06 2k7kA6 GLN 28 HG2 -0.01 0.03 -0.31 -0.04 2.40 2.07 2k7kA6 GLN 28 HG3 0.23 -0.06 -0.19 -0.04 2.39 2.32 2k7kA6 GLN 28 HE21 0.09 0.04 -0.09 -0.04 6.97 6.96 2k7kA6 GLN 28 HE22 0.11 -0.01 -0.03 -0.04 7.69 7.72 2k7kA6 ALA 29 H -0.05 0.23 -0.30 -0.55 8.40 7.74 2k7kA6 ALA 29 HA -0.21 0.05 0.41 -0.75 4.34 3.84 2k7kA6 ALA 29 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 2k7kA6 GLU 30 H -0.19 0.43 -0.42 -0.55 8.60 7.87 2k7kA6 GLU 30 HA -0.31 0.01 0.38 -0.75 4.29 3.62 2k7kA6 GLU 30 HB2 -0.31 0.10 0.08 -0.04 2.09 1.92 2k7kA6 GLU 30 HB3 -0.25 0.16 0.07 -0.04 1.99 1.92 2k7kA6 GLU 30 HG2 -0.21 -0.01 -0.02 -0.04 2.34 2.06 2k7kA6 GLU 30 HG3 -0.42 -0.07 -0.07 -0.04 2.34 1.74 2k7kA6 GLY 31 H -0.38 0.44 -0.49 -0.55 8.43 7.45 2k7kA6 GLY 31 HA2 -0.28 -0.03 0.40 -0.51 4.01 3.59 2k7kA6 GLY 31 HA3 -0.42 0.14 0.29 -0.51 4.01 3.51 2k7kA6 LYS 32 H -0.36 0.48 -0.45 -0.55 8.42 7.54 2k7kA6 LYS 32 HA -0.09 0.09 0.58 -0.75 4.32 4.14 2k7kA6 LYS 32 HB2 -0.16 0.25 0.17 -0.04 1.87 2.09 2k7kA6 LYS 32 HB3 -0.06 -0.01 -0.03 -0.04 1.79 1.65 2k7kA6 LYS 32 HG2 0.12 -0.01 0.03 -0.04 1.46 1.57 2k7kA6 LYS 32 HG3 -0.11 -0.02 -0.02 -0.04 1.46 1.27 2k7kA6 LYS 32 HD2 0.30 -0.03 0.01 -0.04 1.69 1.93 2k7kA6 LYS 32 HD3 0.04 0.00 0.04 -0.04 1.68 1.71 2k7kA6 LYS 32 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2k7kA6 LYS 32 HE3 0.06 0.00 -0.00 -0.04 2.99 3.01 2k7kA6 LYS 33 H -0.29 0.25 -0.16 -0.55 8.42 7.67 2k7kA6 LYS 33 HA -0.22 0.02 0.33 -0.75 4.32 3.71 2k7kA6 LYS 33 HB2 -0.63 0.24 0.17 -0.04 1.87 1.62 2k7kA6 LYS 33 HB3 -0.92 -0.03 -0.01 -0.04 1.79 0.78 2k7kA6 LYS 33 HG2 -0.49 -0.03 0.03 -0.04 1.46 0.93 2k7kA6 LYS 33 HG3 -0.24 -0.01 0.05 -0.04 1.46 1.21 2k7kA6 LYS 33 HD2 -0.14 -0.03 -0.03 -0.04 1.69 1.45 2k7kA6 LYS 33 HD3 -0.25 0.06 0.06 -0.04 1.68 1.51 2k7kA6 LYS 33 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.91 2k7kA6 LYS 33 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.96 2k7kA6 LEU 34 H -0.26 0.05 -0.70 -0.55 8.37 6.91 2k7kA6 LEU 34 HA -0.13 0.20 0.92 -0.75 4.35 4.59 2k7kA6 LEU 34 HB2 -0.24 -0.04 0.03 -0.04 1.64 1.36 2k7kA6 LEU 34 HB3 -0.11 -0.03 -0.08 -0.04 1.64 1.37 2k7kA6 LEU 34 HG -0.17 -0.05 -0.04 -0.04 1.64 1.34 2k7kA6 LEU 34 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 2k7kA6 LEU 34 HD23 -0.54 0.06 -0.33 -0.04 0.89 0.04 2k7kA6 GLY 35 H -0.13 0.11 0.12 -0.55 8.43 7.98 2k7kA6 GLY 35 HA2 -0.01 0.07 0.40 -0.51 4.01 3.95 2k7kA6 GLY 35 HA3 -0.02 0.15 0.97 -0.51 4.01 4.60 2k7kA6 LEU 36 H -0.07 0.44 0.36 -0.55 8.37 8.55 2k7kA6 LEU 36 HA -0.01 0.20 1.05 -0.75 4.35 4.83 2k7kA6 LEU 36 HB2 -0.11 -0.06 0.08 -0.04 1.64 1.51 2k7kA6 LEU 36 HB3 -0.07 0.10 0.22 -0.04 1.64 1.85 2k7kA6 LEU 36 HG -0.05 0.05 -0.06 -0.04 1.64 1.54 2k7kA6 LEU 36 HD13 -0.10 0.01 -0.26 -0.04 0.93 0.53 2k7kA6 LEU 36 HD23 -0.09 -0.04 -0.31 -0.04 0.89 0.41 2k7kA6 VAL 37 H 0.00 0.41 0.31 -0.55 8.24 8.41 2k7kA6 VAL 37 HA 0.17 0.21 0.79 -0.75 4.13 4.54 2k7kA6 VAL 37 HB 0.16 -0.00 -0.11 -0.04 2.12 2.13 2k7kA6 VAL 37 HG13 0.11 0.02 -0.53 -0.04 0.97 0.53 2k7kA6 VAL 37 HG23 0.08 0.04 -0.09 -0.04 0.95 0.94 2k7kA6 GLY 38 H 0.07 0.29 0.16 -0.55 8.43 8.41 2k7kA6 GLY 38 HA2 -0.33 -0.03 0.27 -0.51 4.01 3.41 2k7kA6 GLY 38 HA3 -0.27 0.29 0.92 -0.51 4.01 4.44 2k7kA6 TRP 39 H -0.60 0.24 0.23 -0.55 7.97 7.29 2k7kA6 TRP 39 HA -0.02 0.36 0.90 -0.75 4.62 5.11 2k7kA6 TRP 39 HB2 -0.01 -0.02 0.16 -0.04 3.23 3.32 2k7kA6 TRP 39 HB3 -0.08 0.01 -0.14 -0.04 3.23 2.98 2k7kA6 TRP 39 HD1 -0.01 0.06 -0.41 -0.04 7.22 6.82 2k7kA6 TRP 39 HE1 0.00 0.04 -0.15 -0.04 10.20 10.05 2k7kA6 TRP 39 HE3 -0.70 -0.06 -0.15 -0.04 7.59 6.64 2k7kA6 TRP 39 HZ2 0.00 0.03 -0.09 -0.04 7.44 7.34 2k7kA6 TRP 39 HZ3 -0.32 -0.01 -0.09 -0.04 7.13 6.67 2k7kA6 TRP 39 HH2 -0.00 0.02 -0.07 -0.04 7.19 7.09 2k7kA6 VAL 40 H 0.31 0.21 0.30 -0.55 8.24 8.50 2k7kA6 VAL 40 HA -0.03 0.11 1.03 -0.75 4.13 4.50 2k7kA6 VAL 40 HB 0.03 -0.09 0.13 -0.04 2.12 2.15 2k7kA6 VAL 40 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 2k7kA6 VAL 40 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 2k7kA6 GLN 41 H 0.08 0.22 0.14 -0.55 8.47 8.37 2k7kA6 GLN 41 HA 0.13 0.16 0.79 -0.75 4.36 4.69 2k7kA6 GLN 41 HB2 0.44 -0.08 -0.22 -0.04 2.15 2.24 2k7kA6 GLN 41 HB3 0.21 0.19 0.04 -0.04 2.02 2.43 2k7kA6 GLN 41 HG2 0.11 0.08 0.10 -0.04 2.40 2.65 2k7kA6 GLN 41 HG3 0.13 0.05 0.13 -0.04 2.39 2.66 2k7kA6 GLN 41 HE21 0.06 0.03 0.02 -0.04 6.97 7.04 2k7kA6 GLN 41 HE22 0.06 -0.03 -0.01 -0.04 7.69 7.66 2k7kA6 ASN 42 H 0.08 0.23 0.21 -0.55 8.53 8.50 2k7kA6 ASN 42 HA 0.09 -0.02 1.12 -0.75 4.76 5.19 2k7kA6 ASN 42 HB2 0.07 0.05 0.16 -0.04 2.88 3.12 2k7kA6 ASN 42 HB3 0.08 -0.08 -0.06 -0.04 2.79 2.69 2k7kA6 ASN 42 HD21 0.03 -0.07 0.02 -0.04 7.03 6.97 2k7kA6 ASN 42 HD22 0.02 0.02 -0.00 -0.04 7.74 7.74 2k7kA6 THR 43 H 0.05 0.50 0.42 -0.55 8.28 8.70 2k7kA6 THR 43 HA 0.04 0.16 0.68 -0.75 4.39 4.51 2k7kA6 THR 43 HB 0.03 -0.04 0.12 -0.04 4.32 4.39 2k7kA6 THR 43 HG23 0.05 -0.00 -0.01 -0.04 1.22 1.21 2k7kA6 ASP 44 H 0.03 0.15 0.16 -0.55 8.40 8.19 2k7kA6 ASP 44 HA 0.02 0.10 0.40 -0.75 4.63 4.39 2k7kA6 ASP 44 HB2 0.02 -0.01 0.11 -0.04 2.71 2.78 2k7kA6 ASP 44 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 2k7kA6 ARG 45 H 0.02 -0.02 -0.34 -0.55 8.46 7.57 2k7kA6 ARG 45 HA -0.00 0.07 0.37 -0.75 4.34 4.02 2k7kA6 ARG 45 HB2 0.00 0.13 -0.36 -0.04 1.90 1.64 2k7kA6 ARG 45 HB3 0.01 -0.03 0.09 -0.04 1.80 1.82 2k7kA6 ARG 45 HG2 -0.00 -0.03 0.02 -0.04 1.67 1.62 2k7kA6 ARG 45 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2k7kA6 ARG 45 HD2 -0.02 -0.03 0.06 -0.04 3.22 3.19 2k7kA6 ARG 45 HD3 -0.01 0.00 0.16 -0.04 3.22 3.33 2k7kA6 GLY 46 H -0.00 0.19 -0.04 -0.55 8.43 8.03 2k7kA6 GLY 46 HA2 0.03 0.07 0.40 -0.51 4.01 4.01 2k7kA6 GLY 46 HA3 0.05 0.08 0.52 -0.51 4.01 4.15 2k7kA6 THR 47 H 0.04 0.14 0.16 -0.55 8.28 8.07 2k7kA6 THR 47 HA -0.01 0.20 0.69 -0.75 4.39 4.52 2k7kA6 THR 47 HB 0.05 -0.02 0.21 -0.04 4.32 4.51 2k7kA6 THR 47 HG23 0.20 -0.00 -0.07 -0.04 1.22 1.31 2k7kA6 VAL 48 H 0.03 0.32 0.27 -0.55 8.24 8.31 2k7kA6 VAL 48 HA 0.09 -0.01 1.19 -0.75 4.13 4.65 2k7kA6 VAL 48 HB 0.17 -0.02 0.21 -0.04 2.12 2.44 2k7kA6 VAL 48 HG13 0.24 0.02 -0.10 -0.04 0.97 1.08 2k7kA6 VAL 48 HG23 0.19 -0.02 0.01 -0.04 0.95 1.09 2k7kA6 GLN 49 H 0.08 0.12 0.21 -0.55 8.47 8.33 2k7kA6 GLN 49 HA 0.06 0.40 1.17 -0.75 4.36 5.23 2k7kA6 GLN 49 HB2 0.06 -0.06 0.15 -0.04 2.15 2.26 2k7kA6 GLN 49 HB3 0.05 0.06 0.09 -0.04 2.02 2.18 2k7kA6 GLN 49 HG2 0.03 0.11 -0.03 -0.04 2.40 2.47 2k7kA6 GLN 49 HG3 0.04 -0.13 -0.17 -0.04 2.39 2.09 2k7kA6 GLN 49 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 2k7kA6 GLN 49 HE22 0.04 0.01 -0.03 -0.04 7.69 7.66 2k7kA6 GLY 50 H 0.06 0.21 0.17 -0.55 8.43 8.32 2k7kA6 GLY 50 HA2 -0.07 0.13 0.96 -0.51 4.01 4.52 2k7kA6 GLY 50 HA3 -0.07 -0.01 0.46 -0.51 4.01 3.88 2k7kA6 GLN 51 H -0.45 0.45 0.32 -0.55 8.47 8.25 2k7kA6 GLN 51 HA -0.31 0.09 0.76 -0.75 4.36 4.15 2k7kA6 GLN 51 HB2 -1.05 0.03 -0.26 -0.04 2.15 0.82 2k7kA6 GLN 51 HB3 -1.64 -0.12 0.02 -0.04 2.02 0.25 2k7kA6 GLN 51 HG2 -0.32 0.01 0.05 -0.04 2.40 2.10 2k7kA6 GLN 51 HG3 -0.51 -0.00 -0.06 -0.04 2.39 1.77 2k7kA6 GLN 51 HE21 -0.11 0.00 -0.10 -0.04 6.97 6.72 2k7kA6 GLN 51 HE22 -0.12 -0.04 -0.15 -0.04 7.69 7.34 2k7kA6 LEU 52 H -0.24 0.39 0.27 -0.55 8.37 8.24 2k7kA6 LEU 52 HA -0.23 0.27 0.96 -0.75 4.35 4.59 2k7kA6 LEU 52 HB2 -0.19 -0.01 -0.17 -0.04 1.64 1.22 2k7kA6 LEU 52 HB3 -0.15 0.08 0.06 -0.04 1.64 1.59 2k7kA6 LEU 52 HG -0.13 -0.02 -0.16 -0.04 1.64 1.29 2k7kA6 LEU 52 HD13 -0.16 0.03 0.04 -0.04 0.93 0.81 2k7kA6 LEU 52 HD23 -0.18 -0.01 -0.13 -0.04 0.89 0.53 2k7kA6 GLN 53 H -0.12 0.44 0.29 -0.55 8.47 8.54 2k7kA6 GLN 53 HA -0.07 0.22 1.01 -0.75 4.36 4.76 2k7kA6 GLN 53 HB2 -0.07 0.01 -0.19 -0.04 2.15 1.85 2k7kA6 GLN 53 HB3 -0.02 -0.10 0.03 -0.04 2.02 1.89 2k7kA6 GLN 53 HG2 0.01 -0.06 -0.12 -0.04 2.40 2.19 2k7kA6 GLN 53 HG3 -0.02 0.16 -0.03 -0.04 2.39 2.47 2k7kA6 GLN 53 HE21 0.03 0.11 -0.20 -0.04 6.97 6.87 2k7kA6 GLN 53 HE22 0.06 0.05 -0.10 -0.04 7.69 7.66 2k7kA6 GLY 54 H -0.04 0.77 0.37 -0.55 8.43 8.99 2k7kA6 GLY 54 HA2 -0.01 0.04 0.44 -0.51 4.01 3.96 2k7kA6 GLY 54 HA3 -0.04 0.09 0.47 -0.51 4.01 4.03 2k7kA6 PRO 55 HA -0.01 0.20 0.55 -0.51 4.44 4.67 2k7kA6 PRO 55 HB2 -0.01 -0.13 0.06 -0.04 2.28 2.15 2k7kA6 PRO 55 HB3 -0.01 0.10 0.07 -0.04 2.02 2.15 2k7kA6 PRO 55 HG2 -0.01 -0.08 0.11 -0.04 2.03 2.00 2k7kA6 PRO 55 HG3 -0.01 0.15 0.10 -0.04 2.03 2.24 2k7kA6 PRO 55 HD2 -0.02 0.21 0.26 -0.04 3.68 4.10 2k7kA6 PRO 55 HD3 -0.01 0.17 0.23 -0.04 3.65 4.00 2k7kA6 ILE 56 H -0.02 0.56 0.35 -0.55 8.25 8.59 2k7kA6 ILE 56 HA -0.03 0.05 0.41 -0.75 4.18 3.86 2k7kA6 ILE 56 HB -0.02 0.13 0.20 -0.04 1.89 2.15 2k7kA6 ILE 56 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.37 2k7kA6 ILE 56 HG13 -0.03 -0.05 0.09 -0.04 1.21 1.18 2k7kA6 ILE 56 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.88 2k7kA6 ILE 56 HD13 -0.02 0.02 0.01 -0.04 0.88 0.85 2k7kA6 SER 57 H -0.01 0.07 -0.39 -0.55 8.46 7.57 2k7kA6 SER 57 HA -0.00 0.12 0.41 -0.75 4.49 4.26 2k7kA6 SER 57 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.89 2k7kA6 SER 57 HB3 -0.00 0.07 0.02 -0.04 3.93 3.98 2k7kA6 LYS 58 H -0.01 0.37 -0.31 -0.55 8.42 7.91 2k7kA6 LYS 58 HA 0.01 0.22 0.81 -0.75 4.32 4.61 2k7kA6 LYS 58 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 2k7kA6 LYS 58 HB3 -0.04 -0.05 -0.16 -0.04 1.79 1.49 2k7kA6 LYS 58 HG2 -0.03 0.14 -0.15 -0.04 1.46 1.38 2k7kA6 LYS 58 HG3 -0.02 0.05 -0.07 -0.04 1.46 1.38 2k7kA6 LYS 58 HD2 -0.00 0.07 -0.39 -0.04 1.69 1.32 2k7kA6 LYS 58 HD3 -0.01 -0.15 -0.15 -0.04 1.68 1.34 2k7kA6 LYS 58 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 2k7kA6 LYS 58 HE3 -0.01 0.11 -0.01 -0.04 2.99 3.04 2k7kA6 VAL 59 H -0.02 0.59 0.03 -0.55 8.24 8.28 2k7kA6 VAL 59 HA -0.06 0.03 0.39 -0.75 4.13 3.75 2k7kA6 VAL 59 HB -0.05 0.01 -0.04 -0.04 2.12 2.00 2k7kA6 VAL 59 HG13 -0.09 -0.00 -0.11 -0.04 0.97 0.73 2k7kA6 VAL 59 HG23 -0.06 -0.00 -0.31 -0.04 0.95 0.54 2k7kA6 ARG 60 H 0.00 0.38 -0.35 -0.55 8.46 7.94 2k7kA6 ARG 60 HA 0.01 0.05 0.38 -0.75 4.34 4.03 2k7kA6 ARG 60 HB2 0.00 0.16 0.12 -0.04 1.90 2.14 2k7kA6 ARG 60 HB3 0.03 0.04 -0.02 -0.04 1.80 1.81 2k7kA6 ARG 60 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 2k7kA6 ARG 60 HG3 0.04 -0.01 -0.06 -0.04 1.67 1.60 2k7kA6 ARG 60 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2k7kA6 ARG 60 HD3 -0.00 0.00 0.01 -0.04 3.22 3.19 2k7kA6 HIS 61 H 0.12 0.16 -0.50 -0.55 8.41 7.65 2k7kA6 HIS 61 HA 0.08 0.16 0.60 -0.75 4.63 4.72 2k7kA6 HIS 61 HB2 0.04 0.03 0.03 -0.04 3.26 3.32 2k7kA6 HIS 61 HB3 0.02 0.08 0.01 -0.04 3.20 3.26 2k7kA6 HIS 61 HD2 0.09 0.06 -0.02 -0.04 6.97 7.05 2k7kA6 HIS 61 HE1 0.16 0.00 -0.00 -0.04 7.75 7.86 2k7kA6 MET 62 H 0.03 0.43 -0.09 -0.55 8.47 8.30 2k7kA6 MET 62 HA -0.10 0.06 0.35 -0.75 4.52 4.07 2k7kA6 MET 62 HB2 -0.11 0.20 0.08 -0.04 2.15 2.27 2k7kA6 MET 62 HB3 -0.10 0.01 0.01 -0.04 2.03 1.91 2k7kA6 MET 62 HG2 -0.19 -0.00 -0.09 -0.04 2.63 2.30 2k7kA6 MET 62 HG3 -0.19 -0.08 -0.08 -0.04 2.56 2.16 2k7kA6 MET 62 HE3 -0.27 0.01 -0.06 -0.04 2.10 1.74 2k7kA6 GLN 63 H -0.00 0.57 -0.22 -0.55 8.47 8.27 2k7kA6 GLN 63 HA -0.01 -0.01 0.33 -0.75 4.36 3.92 2k7kA6 GLN 63 HB2 0.06 -0.04 0.02 -0.04 2.15 2.15 2k7kA6 GLN 63 HB3 -0.04 0.05 0.08 -0.04 2.02 2.07 2k7kA6 GLN 63 HG2 0.05 0.04 -0.14 -0.04 2.40 2.31 2k7kA6 GLN 63 HG3 0.07 -0.01 -0.21 -0.04 2.39 2.20 2k7kA6 GLN 63 HE21 0.05 0.07 0.02 -0.04 6.97 7.06 2k7kA6 GLN 63 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.58 2k7kA6 GLU 64 H 0.11 0.25 -0.81 -0.55 8.60 7.60 2k7kA6 GLU 64 HA 0.09 0.11 0.72 -0.75 4.29 4.46 2k7kA6 GLU 64 HB2 0.18 0.10 0.12 -0.04 2.09 2.45 2k7kA6 GLU 64 HB3 0.08 -0.05 0.17 -0.04 1.99 2.15 2k7kA6 GLU 64 HG2 0.09 -0.06 -0.18 -0.04 2.34 2.15 2k7kA6 GLU 64 HG3 0.11 0.33 0.05 -0.04 2.34 2.79 2k7kA6 TRP 65 H 0.15 0.33 -0.47 -0.55 7.97 7.43 2k7kA6 TRP 65 HA -0.08 0.15 0.96 -0.75 4.62 4.89 2k7kA6 TRP 65 HB2 -0.29 0.20 -0.08 -0.04 3.23 3.02 2k7kA6 TRP 65 HB3 -0.18 0.04 0.14 -0.04 3.23 3.19 2k7kA6 TRP 65 HD1 -0.12 -0.11 -0.30 -0.04 7.22 6.65 2k7kA6 TRP 65 HE1 -0.10 0.03 -0.02 -0.04 10.20 10.07 2k7kA6 TRP 65 HE3 -0.73 0.06 -0.08 -0.04 7.59 6.80 2k7kA6 TRP 65 HZ2 -0.03 -0.01 -0.01 -0.04 7.44 7.35 2k7kA6 TRP 65 HZ3 -0.04 0.01 -0.02 -0.04 7.13 7.04 2k7kA6 TRP 65 HH2 -0.01 0.00 -0.00 -0.04 7.19 7.14 2k7kA6 LEU 66 H 0.12 0.50 0.18 -0.55 8.37 8.62 2k7kA6 LEU 66 HA 0.15 0.03 0.47 -0.75 4.35 4.24 2k7kA6 LEU 66 HB2 -0.25 0.07 0.08 -0.04 1.64 1.49 2k7kA6 LEU 66 HB3 -0.10 0.01 -0.06 -0.04 1.64 1.44 2k7kA6 LEU 66 HG -0.08 -0.01 -0.01 -0.04 1.64 1.50 2k7kA6 LEU 66 HD13 -0.12 0.06 -0.03 -0.04 0.93 0.79 2k7kA6 LEU 66 HD23 -0.50 -0.00 -0.10 -0.04 0.89 0.24 2k7kA6 GLU 67 H 0.14 0.11 -0.24 -0.55 8.60 8.06 2k7kA6 GLU 67 HA 0.17 0.11 0.47 -0.75 4.29 4.28 2k7kA6 GLU 67 HB2 0.10 0.02 0.06 -0.04 2.09 2.22 2k7kA6 GLU 67 HB3 0.23 0.03 0.07 -0.04 1.99 2.27 2k7kA6 GLU 67 HG2 0.09 -0.16 -0.06 -0.04 2.34 2.17 2k7kA6 GLU 67 HG3 0.05 0.03 -0.31 -0.04 2.34 2.06 2k7kA6 THR 68 H 0.02 -0.08 -0.63 -0.55 8.28 7.04 2k7kA6 THR 68 HA -0.04 0.16 0.68 -0.75 4.39 4.44 2k7kA6 THR 68 HB -0.15 0.00 -0.03 -0.04 4.32 4.11 2k7kA6 THR 68 HG23 -0.04 -0.01 -0.09 -0.04 1.22 1.03 2k7kA6 ARG 69 H -0.25 0.17 0.09 -0.55 8.46 7.92 2k7kA6 ARG 69 HA -0.10 0.05 0.45 -0.75 4.34 3.98 2k7kA6 ARG 69 HB2 -0.51 0.01 0.20 -0.04 1.90 1.56 2k7kA6 ARG 69 HB3 -0.05 0.00 -0.06 -0.04 1.80 1.65 2k7kA6 ARG 69 HG2 -0.66 -0.01 0.01 -0.04 1.67 0.97 2k7kA6 ARG 69 HG3 -0.34 -0.01 -0.02 -0.04 1.67 1.27 2k7kA6 ARG 69 HD2 -0.51 -0.08 0.06 -0.04 3.22 2.65 2k7kA6 ARG 69 HD3 -1.47 0.03 0.18 -0.04 3.22 1.92 2k7kA6 GLY 70 H 0.19 0.26 0.05 -0.55 8.43 8.38 2k7kA6 GLY 70 HA2 0.13 -0.11 0.33 -0.51 4.01 3.86 2k7kA6 GLY 70 HA3 0.10 0.17 0.37 -0.51 4.01 4.14 2k7kA6 SER 71 H 0.09 0.41 0.33 -0.55 8.46 8.74 2k7kA6 SER 71 HA 0.27 0.07 0.43 -0.75 4.49 4.51 2k7kA6 SER 71 HB2 0.28 0.08 0.02 -0.04 3.95 4.29 2k7kA6 SER 71 HB3 0.27 0.02 0.03 -0.04 3.93 4.21 2k7kA6 PRO 72 HA 0.09 0.07 0.45 -0.51 4.44 4.54 2k7kA6 PRO 72 HB2 0.08 0.03 -0.00 -0.04 2.28 2.35 2k7kA6 PRO 72 HB3 0.07 0.04 0.10 -0.04 2.02 2.20 2k7kA6 PRO 72 HG2 0.12 0.05 0.04 -0.04 2.03 2.20 2k7kA6 PRO 72 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 2k7kA6 PRO 72 HD2 0.27 0.07 0.21 -0.04 3.68 4.19 2k7kA6 PRO 72 HD3 0.22 0.16 0.13 -0.04 3.65 4.11 2k7kA6 LYS 73 H 0.07 0.14 0.16 -0.55 8.42 8.23 2k7kA6 LYS 73 HA -0.01 -0.02 0.35 -0.75 4.32 3.89 2k7kA6 LYS 73 HB2 0.08 0.22 -0.22 -0.04 1.87 1.91 2k7kA6 LYS 73 HB3 0.02 -0.01 0.24 -0.04 1.79 2.00 2k7kA6 LYS 73 HG2 0.05 0.03 0.01 -0.04 1.46 1.50 2k7kA6 LYS 73 HG3 0.01 -0.03 0.07 -0.04 1.46 1.48 2k7kA6 LYS 73 HD2 0.05 -0.08 -0.04 -0.04 1.69 1.58 2k7kA6 LYS 73 HD3 0.07 0.08 -0.26 -0.04 1.68 1.54 2k7kA6 LYS 73 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2k7kA6 LYS 73 HE3 0.05 0.02 -0.02 -0.04 2.99 3.00 2k7kA6 SER 74 H 0.06 0.11 -0.52 -0.55 8.46 7.56 2k7kA6 SER 74 HA -0.14 0.35 0.74 -0.75 4.49 4.68 2k7kA6 SER 74 HB2 -0.19 -0.01 -0.24 -0.04 3.95 3.46 2k7kA6 SER 74 HB3 -0.04 0.28 0.02 -0.04 3.93 4.16 2k7kA6 HIS 75 H 0.04 0.14 -0.17 -0.55 8.41 7.88 2k7kA6 HIS 75 HA -0.03 0.09 0.37 -0.75 4.63 4.30 2k7kA6 HIS 75 HB2 -0.06 -0.22 0.22 -0.04 3.26 3.15 2k7kA6 HIS 75 HB3 -0.03 0.05 0.05 -0.04 3.20 3.23 2k7kA6 HIS 75 HD2 -0.02 -0.05 -0.04 -0.04 6.97 6.81 2k7kA6 HIS 75 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 2k7kA6 ILE 76 H -0.00 0.22 0.22 -0.55 8.25 8.14 2k7kA6 ILE 76 HA -0.01 0.02 0.53 -0.75 4.18 3.97 2k7kA6 ILE 76 HB -0.01 0.06 0.25 -0.04 1.89 2.16 2k7kA6 ILE 76 HG12 0.01 -0.11 0.00 -0.04 1.49 1.35 2k7kA6 ILE 76 HG13 0.00 0.10 0.16 -0.04 1.21 1.43 2k7kA6 ILE 76 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 2k7kA6 ILE 76 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 2k7kA6 ASP 77 H 0.05 0.73 0.13 -0.55 8.40 8.76 2k7kA6 ASP 77 HA 0.03 0.05 0.38 -0.75 4.63 4.34 2k7kA6 ASP 77 HB2 0.12 -0.03 0.07 -0.04 2.71 2.84 2k7kA6 ASP 77 HB3 0.28 -0.06 -0.08 -0.04 2.70 2.80 2k7kA6 LYS 78 H 0.07 0.07 -0.07 -0.55 8.42 7.94 2k7kA6 LYS 78 HA -0.04 0.21 0.81 -0.75 4.32 4.55 2k7kA6 LYS 78 HB2 0.01 -0.11 0.07 -0.04 1.87 1.80 2k7kA6 LYS 78 HB3 -0.09 0.03 -0.05 -0.04 1.79 1.63 2k7kA6 LYS 78 HG2 -0.03 -0.02 -0.58 -0.04 1.46 0.79 2k7kA6 LYS 78 HG3 -0.23 -0.04 -0.11 -0.04 1.46 1.05 2k7kA6 LYS 78 HD2 -0.08 0.06 0.07 -0.04 1.69 1.69 2k7kA6 LYS 78 HD3 -0.08 0.02 -0.03 -0.04 1.68 1.55 2k7kA6 LYS 78 HE2 -0.11 0.01 -0.03 -0.04 2.99 2.82 2k7kA6 LYS 78 HE3 -0.18 -0.04 -0.05 -0.04 2.99 2.68 2k7kA6 ALA 79 H -0.06 0.25 0.00 -0.55 8.40 8.04 2k7kA6 ALA 79 HA -0.22 0.30 1.03 -0.75 4.34 4.70 2k7kA6 ALA 79 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 2k7kA6 ASN 80 H -0.27 0.47 0.21 -0.55 8.53 8.38 2k7kA6 ASN 80 HA -0.35 0.17 0.92 -0.75 4.76 4.74 2k7kA6 ASN 80 HB2 -0.20 -0.02 -0.19 -0.04 2.88 2.42 2k7kA6 ASN 80 HB3 -0.18 -0.02 -0.06 -0.04 2.79 2.49 2k7kA6 ASN 80 HD21 -0.32 0.05 0.05 -0.04 7.03 6.76 2k7kA6 ASN 80 HD22 -0.36 -0.00 0.03 -0.04 7.74 7.37 2k7kA6 PHE 81 H -0.89 0.15 0.14 -0.55 8.34 7.18 2k7kA6 PHE 81 HA 0.02 0.14 0.79 -0.75 4.62 4.81 2k7kA6 PHE 81 HB2 0.08 -0.02 0.17 -0.04 3.15 3.33 2k7kA6 PHE 81 HB3 0.20 0.03 0.04 -0.04 3.06 3.28 2k7kA6 PHE 81 HD2 0.07 0.10 -0.21 -0.04 7.28 7.21 2k7kA6 PHE 81 HE2 0.03 0.00 -0.03 -0.04 7.38 7.34 2k7kA6 PHE 81 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 2k7kA6 ASN 82 H 0.26 0.13 0.05 -0.55 8.53 8.42 2k7kA6 ASN 82 HA 0.11 0.24 0.77 -0.75 4.76 5.13 2k7kA6 ASN 82 HB2 0.08 -0.16 0.05 -0.04 2.88 2.81 2k7kA6 ASN 82 HB3 0.07 0.00 0.10 -0.04 2.79 2.92 2k7kA6 ASN 82 HD21 0.04 0.01 0.00 -0.04 7.03 7.04 2k7kA6 ASN 82 HD22 0.03 0.02 -0.06 -0.04 7.74 7.70 2k7kA6 ASN 83 H 0.08 0.13 0.11 -0.55 8.53 8.29 2k7kA6 ASN 83 HA 0.10 0.05 0.49 -0.75 4.76 4.65 2k7kA6 ASN 83 HB2 0.05 -0.06 0.23 -0.04 2.88 3.05 2k7kA6 ASN 83 HB3 0.04 0.12 0.15 -0.04 2.79 3.06 2k7kA6 ASN 83 HD21 0.04 0.06 0.04 -0.04 7.03 7.13 2k7kA6 ASN 83 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75 2k7kA6 GLU 84 H 0.02 0.21 0.37 -0.55 8.60 8.65 2k7kA6 GLU 84 HA -0.02 0.09 0.56 -0.75 4.29 4.17 2k7kA6 GLU 84 HB2 -0.08 0.02 0.09 -0.04 2.09 2.08 2k7kA6 GLU 84 HB3 -0.15 -0.02 0.17 -0.04 1.99 1.95 2k7kA6 GLU 84 HG2 -0.04 -0.06 -0.03 -0.04 2.34 2.16 2k7kA6 GLU 84 HG3 -0.06 0.01 -0.20 -0.04 2.34 2.05 2k7kA6 LYS 85 H -0.03 0.52 0.45 -0.55 8.42 8.81 2k7kA6 LYS 85 HA -0.00 0.14 0.73 -0.75 4.32 4.43 2k7kA6 LYS 85 HB2 0.01 -0.01 0.16 -0.04 1.87 1.98 2k7kA6 LYS 85 HB3 0.01 0.13 -0.12 -0.04 1.79 1.77 2k7kA6 LYS 85 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 2k7kA6 LYS 85 HG3 0.00 -0.02 -0.31 -0.04 1.46 1.09 2k7kA6 LYS 85 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 2k7kA6 LYS 85 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.52 2k7kA6 LYS 85 HE2 0.03 -0.05 -0.10 -0.04 2.99 2.83 2k7kA6 LYS 85 HE3 0.02 0.11 -0.05 -0.04 2.99 3.03 2k7kA6 VAL 86 H 0.00 0.19 0.21 -0.55 8.24 8.09 2k7kA6 VAL 86 HA -0.01 0.20 1.07 -0.75 4.13 4.64 2k7kA6 VAL 86 HB -0.01 -0.01 0.01 -0.04 2.12 2.06 2k7kA6 VAL 86 HG13 0.00 0.00 0.09 -0.04 0.97 1.02 2k7kA6 VAL 86 HG23 -0.00 0.00 -0.07 -0.04 0.95 0.84 2k7kA6 ILE 87 H 0.00 0.82 0.34 -0.55 8.25 8.86 2k7kA6 ILE 87 HA 0.01 0.13 0.78 -0.75 4.18 4.35 2k7kA6 ILE 87 HB 0.02 -0.08 0.07 -0.04 1.89 1.86 2k7kA6 ILE 87 HG12 0.01 0.01 -0.37 -0.04 1.49 1.10 2k7kA6 ILE 87 HG13 0.02 0.13 -0.22 -0.04 1.21 1.11 2k7kA6 ILE 87 HG23 0.02 -0.03 -0.34 -0.04 0.93 0.54 2k7kA6 ILE 87 HD13 0.00 -0.08 -0.44 -0.04 0.88 0.33 2k7kA6 LEU 88 H 0.01 0.12 0.14 -0.55 8.37 8.10 2k7kA6 LEU 88 HA 0.01 0.08 0.47 -0.75 4.35 4.15 2k7kA6 LEU 88 HB2 0.01 -0.05 0.19 -0.04 1.64 1.75 2k7kA6 LEU 88 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 2k7kA6 LEU 88 HG 0.01 -0.02 0.11 -0.04 1.64 1.70 2k7kA6 LEU 88 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2k7kA6 LEU 88 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 2k7kA6 LYS 89 H 0.02 0.13 0.03 -0.55 8.42 8.04 2k7kA6 LYS 89 HA 0.01 0.15 0.70 -0.75 4.32 4.42 2k7kA6 LYS 89 HB2 0.02 0.02 -0.02 -0.04 1.87 1.85 2k7kA6 LYS 89 HB3 0.02 -0.08 0.14 -0.04 1.79 1.83 2k7kA6 LYS 89 HG2 0.01 0.07 0.05 -0.04 1.46 1.55 2k7kA6 LYS 89 HG3 0.01 -0.06 -0.35 -0.04 1.46 1.03 2k7kA6 LYS 89 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2k7kA6 LYS 89 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2k7kA6 LYS 89 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2k7kA6 LYS 89 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2k7kA6 LEU 90 H 0.03 0.11 0.08 -0.55 8.37 8.04 2k7kA6 LEU 90 HA 0.04 0.01 0.31 -0.75 4.35 3.95 2k7kA6 LEU 90 HB2 0.05 0.11 0.02 -0.04 1.64 1.78 2k7kA6 LEU 90 HB3 0.07 -0.08 0.06 -0.04 1.64 1.65 2k7kA6 LEU 90 HG 0.02 -0.08 0.06 -0.04 1.64 1.61 2k7kA6 LEU 90 HD13 0.03 0.03 0.01 -0.04 0.93 0.96 2k7kA6 LEU 90 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2k7kA6 ASP 91 H 0.12 0.02 0.12 -0.55 8.40 8.11 2k7kA6 ASP 91 HA 0.11 0.21 0.74 -0.75 4.63 4.93 2k7kA6 ASP 91 HB2 0.15 0.01 0.02 -0.04 2.71 2.85 2k7kA6 ASP 91 HB3 0.37 -0.04 -0.02 -0.04 2.70 2.97 2k7kA6 TYR 92 H 0.29 -0.06 0.05 -0.55 8.29 8.01 2k7kA6 TYR 92 HA 0.05 0.24 0.85 -0.75 4.56 4.95 2k7kA6 TYR 92 HB2 0.11 -0.09 0.03 -0.04 3.06 3.07 2k7kA6 TYR 92 HB3 0.08 0.05 0.14 -0.04 2.98 3.21 2k7kA6 TYR 92 HD2 0.14 -0.04 -0.21 -0.04 7.15 7.01 2k7kA6 TYR 92 HE2 0.14 0.02 -0.08 -0.04 6.85 6.89 2k7kA6 SER 93 H 0.07 0.09 0.17 -0.55 8.46 8.25 2k7kA6 SER 93 HA 0.04 0.21 0.80 -0.75 4.49 4.79 2k7kA6 SER 93 HB2 -0.02 0.02 -0.00 -0.04 3.95 3.91 2k7kA6 SER 93 HB3 -0.02 -0.02 0.06 -0.04 3.93 3.91 2k7kA6 ASP 94 H 0.10 0.02 0.17 -0.55 8.40 8.15 2k7kA6 ASP 94 HA -0.06 0.23 0.67 -0.75 4.63 4.71 2k7kA6 ASP 94 HB2 -0.36 0.04 0.14 -0.04 2.71 2.48 2k7kA6 ASP 94 HB3 -0.14 0.09 -0.09 -0.04 2.70 2.52 2k7kA6 PHE 95 H -0.71 0.19 0.19 -0.55 8.34 7.45 2k7kA6 PHE 95 HA 0.08 0.22 1.01 -0.75 4.62 5.18 2k7kA6 PHE 95 HB2 0.00 0.01 0.00 -0.04 3.15 3.13 2k7kA6 PHE 95 HB3 -0.00 0.05 0.09 -0.04 3.06 3.16 2k7kA6 PHE 95 HD2 0.00 0.05 -0.11 -0.04 7.28 7.18 2k7kA6 PHE 95 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.28 2k7kA6 PHE 95 HZ -0.01 -0.01 -0.01 -0.04 7.32 7.26 2k7kA6 GLN 96 H 0.24 0.51 0.33 -0.55 8.47 9.01 2k7kA6 GLN 96 HA 0.18 0.09 0.64 -0.75 4.36 4.50 2k7kA6 GLN 96 HB2 0.15 -0.01 -0.10 -0.04 2.15 2.14 2k7kA6 GLN 96 HB3 0.10 0.06 -0.02 -0.04 2.02 2.12 2k7kA6 GLN 96 HG2 0.04 0.03 0.17 -0.04 2.40 2.60 2k7kA6 GLN 96 HG3 0.02 -0.00 -0.30 -0.04 2.39 2.07 2k7kA6 GLN 96 HE21 0.04 -0.02 0.06 -0.04 6.97 7.00 2k7kA6 GLN 96 HE22 0.02 -0.01 0.01 -0.04 7.69 7.66 2k7kA6 ILE 97 H 0.11 0.17 0.15 -0.55 8.25 8.12 2k7kA6 ILE 97 HA 0.11 0.07 0.87 -0.75 4.18 4.47 2k7kA6 ILE 97 HB 0.05 0.02 0.03 -0.04 1.89 1.95 2k7kA6 ILE 97 HG12 0.03 0.01 -0.11 -0.04 1.49 1.38 2k7kA6 ILE 97 HG13 0.09 -0.04 -0.10 -0.04 1.21 1.12 2k7kA6 ILE 97 HG23 0.02 -0.01 -0.15 -0.04 0.93 0.74 2k7kA6 ILE 97 HD13 0.02 0.00 -0.15 -0.04 0.88 0.71 2k7kA6 VAL 98 H 0.10 0.22 0.26 -0.55 8.24 8.27 2k7kA6 VAL 98 HA 0.04 0.14 0.98 -0.75 4.13 4.53 2k7kA6 VAL 98 HB 0.11 0.18 0.24 -0.04 2.12 2.62 2k7kA6 VAL 98 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 2k7kA6 VAL 98 HG23 0.04 -0.01 -0.15 -0.04 0.95 0.79 2k7kA6 LYS 99 H 0.02 0.15 0.05 -0.55 8.42 8.09 2k7kA6 LYS 99 HA 0.02 0.17 0.52 -0.75 4.32 4.28 2k7kA6 LYS 99 HB2 0.03 0.00 0.01 -0.04 1.87 1.87 2k7kA6 LYS 99 HB3 0.02 0.04 0.08 -0.04 1.79 1.88 2k7kA6 LYS 99 HG2 0.03 0.02 0.01 -0.04 1.46 1.49 2k7kA6 LYS 99 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 2k7kA6 LYS 99 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.67 2k7kA6 LYS 99 HD3 0.03 -0.03 -0.10 -0.04 1.68 1.53 2k7kA6 LYS 99 HE2 0.05 -0.02 -0.05 -0.04 2.99 2.92 2k7kA6 LYS 99 HE3 0.03 0.01 -0.04 -0.04 2.99 2.96