============================================================================= 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 22.213 -15.273 -11.107 -99.200 -91.000 PHE 15 1.000 32.913 -21.311 -14.278 -99.200 -91.000 PHE 22 1.000 19.772 -31.921 -5.568 -99.200 -91.000 PHE 23 1.000 21.640 -26.388 -12.532 -99.200 -91.000 HIS 26 0.900 16.474 -25.745 -1.890 -99.200 -91.000 TRP 39 1.040 16.146 -19.160 -18.121 -99.200 -91.000 TRP6 39 1.020 15.934 -16.948 -18.914 -99.200 -91.000 HIS 61 0.900 17.050 -10.556 1.082 -99.200 -91.000 TRP 65 1.040 18.571 -17.321 -0.269 -99.200 -91.000 TRP6 65 1.020 17.446 -16.680 1.703 -99.200 -91.000 HIS 75 0.900 33.056 -25.303 -2.239 -99.200 -91.000 PHE 81 1.000 27.997 -8.311 -10.191 -99.200 -91.000 TYR 92 0.840 10.672 -15.845 -19.181 -99.200 -91.000 PHE 95 1.000 8.664 -19.568 -8.969 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7kA16 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.61 2k7kA16 GLY 1 HA3 -0.00 -0.01 0.10 -0.51 4.01 3.59 2k7kA16 ALA 2 H -0.00 0.07 0.07 -0.55 8.40 7.99 2k7kA16 ALA 2 HA -0.00 0.06 0.49 -0.75 4.34 4.13 2k7kA16 ALA 2 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 2k7kA16 GLU 3 H -0.00 0.20 0.21 -0.55 8.60 8.46 2k7kA16 GLU 3 HA -0.00 0.12 0.93 -0.75 4.29 4.59 2k7kA16 GLU 3 HB2 -0.00 -0.05 0.03 -0.04 2.09 2.03 2k7kA16 GLU 3 HB3 -0.00 0.12 -0.03 -0.04 1.99 2.03 2k7kA16 GLU 3 HG2 -0.00 0.01 0.19 -0.04 2.34 2.50 2k7kA16 GLU 3 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.31 2k7kA16 GLY 4 H -0.00 0.12 0.08 -0.55 8.43 8.08 2k7kA16 GLY 4 HA2 -0.00 0.04 0.30 -0.51 4.01 3.84 2k7kA16 GLY 4 HA3 -0.00 0.21 0.82 -0.51 4.01 4.53 2k7kA16 ASN 5 H 0.00 0.16 0.10 -0.55 8.53 8.25 2k7kA16 ASN 5 HA 0.00 0.15 0.78 -0.75 4.76 4.94 2k7kA16 ASN 5 HB2 0.00 -0.01 0.13 -0.04 2.88 2.96 2k7kA16 ASN 5 HB3 0.00 0.05 0.29 -0.04 2.79 3.10 2k7kA16 ASN 5 HD21 0.01 0.02 0.13 -0.04 7.03 7.15 2k7kA16 ASN 5 HD22 0.01 0.01 0.08 -0.04 7.74 7.79 2k7kA16 THR 6 H -0.00 0.28 -0.37 -0.55 8.28 7.64 2k7kA16 THR 6 HA 0.00 0.28 0.90 -0.75 4.39 4.82 2k7kA16 THR 6 HB -0.00 -0.06 0.18 -0.04 4.32 4.40 2k7kA16 THR 6 HG23 0.00 0.05 -0.01 -0.04 1.22 1.21 2k7kA16 LEU 7 H 0.01 0.35 -0.04 -0.55 8.37 8.14 2k7kA16 LEU 7 HA 0.00 -0.12 0.23 -0.75 4.35 3.72 2k7kA16 LEU 7 HB2 0.01 0.21 -0.19 -0.04 1.64 1.63 2k7kA16 LEU 7 HB3 0.02 0.02 -0.31 -0.04 1.64 1.32 2k7kA16 LEU 7 HG 0.02 -0.12 -0.07 -0.04 1.64 1.43 2k7kA16 LEU 7 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 2k7kA16 LEU 7 HD23 0.01 0.04 -0.03 -0.04 0.89 0.87 2k7kA16 ILE 8 H 0.00 0.59 0.29 -0.55 8.25 8.58 2k7kA16 ILE 8 HA 0.00 0.14 1.01 -0.75 4.18 4.58 2k7kA16 ILE 8 HB -0.02 0.04 0.13 -0.04 1.89 2.01 2k7kA16 ILE 8 HG12 -0.01 -0.13 0.05 -0.04 1.49 1.36 2k7kA16 ILE 8 HG13 -0.01 0.02 -0.06 -0.04 1.21 1.11 2k7kA16 ILE 8 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 2k7kA16 ILE 8 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.69 2k7kA16 SER 9 H -0.00 0.60 0.33 -0.55 8.46 8.84 2k7kA16 SER 9 HA -0.03 0.26 1.02 -0.75 4.49 4.99 2k7kA16 SER 9 HB2 -0.02 0.00 -0.02 -0.04 3.95 3.87 2k7kA16 SER 9 HB3 0.01 -0.01 -0.21 -0.04 3.93 3.67 2k7kA16 VAL 10 H -0.07 0.66 0.31 -0.55 8.24 8.59 2k7kA16 VAL 10 HA -0.01 0.06 0.52 -0.75 4.13 3.94 2k7kA16 VAL 10 HB -0.01 0.02 -0.15 -0.04 2.12 1.94 2k7kA16 VAL 10 HG13 0.04 0.02 -0.03 -0.04 0.97 0.96 2k7kA16 VAL 10 HG23 0.08 0.07 -0.02 -0.04 0.95 1.04 2k7kA16 ASP 11 H -0.02 0.07 0.15 -0.55 8.40 8.05 2k7kA16 ASP 11 HA -0.47 0.33 1.17 -0.75 4.63 4.90 2k7kA16 ASP 11 HB2 -0.06 -0.04 0.04 -0.04 2.71 2.61 2k7kA16 ASP 11 HB3 -0.19 -0.03 0.12 -0.04 2.70 2.55 2k7kA16 TYR 12 H -0.40 0.30 0.37 -0.55 8.29 8.02 2k7kA16 TYR 12 HA 0.01 0.01 0.43 -0.75 4.56 4.25 2k7kA16 TYR 12 HB2 0.01 0.16 0.24 -0.04 3.06 3.43 2k7kA16 TYR 12 HB3 0.07 0.07 0.33 -0.04 2.98 3.42 2k7kA16 TYR 12 HD2 -0.03 0.04 -0.29 -0.04 7.15 6.82 2k7kA16 TYR 12 HE2 -0.08 -0.01 -0.07 -0.04 6.85 6.64 2k7kA16 GLU 13 H 0.14 0.35 0.22 -0.55 8.60 8.76 2k7kA16 GLU 13 HA 0.01 0.36 0.69 -0.75 4.29 4.60 2k7kA16 GLU 13 HB2 -0.16 -0.11 -0.10 -0.04 2.09 1.68 2k7kA16 GLU 13 HB3 -0.03 -0.02 -0.30 -0.04 1.99 1.59 2k7kA16 GLU 13 HG2 0.06 0.04 -0.36 -0.04 2.34 2.04 2k7kA16 GLU 13 HG3 0.05 -0.02 -0.15 -0.04 2.34 2.18 2k7kA16 ILE 14 H -0.15 0.10 0.21 -0.55 8.25 7.87 2k7kA16 ILE 14 HA 0.01 0.41 1.13 -0.75 4.18 4.98 2k7kA16 ILE 14 HB -0.12 -0.08 0.12 -0.04 1.89 1.77 2k7kA16 ILE 14 HG12 -0.07 0.11 -0.05 -0.04 1.49 1.44 2k7kA16 ILE 14 HG13 -0.04 0.08 0.04 -0.04 1.21 1.25 2k7kA16 ILE 14 HG23 -0.04 0.02 -0.11 -0.04 0.93 0.75 2k7kA16 ILE 14 HD13 -0.04 -0.05 -0.21 -0.04 0.88 0.54 2k7kA16 PHE 15 H 0.14 0.56 0.31 -0.55 8.34 8.80 2k7kA16 PHE 15 HA -0.03 0.12 0.94 -0.75 4.62 4.90 2k7kA16 PHE 15 HB2 -0.02 0.02 0.07 -0.04 3.15 3.18 2k7kA16 PHE 15 HB3 -0.01 0.04 -0.05 -0.04 3.06 2.99 2k7kA16 PHE 15 HD2 -0.02 0.03 -0.11 -0.04 7.28 7.14 2k7kA16 PHE 15 HE2 -0.01 0.01 -0.08 -0.04 7.38 7.25 2k7kA16 PHE 15 HZ -0.01 -0.02 -0.05 -0.04 7.32 7.20 2k7kA16 GLY 16 H 0.11 0.21 0.13 -0.55 8.43 8.33 2k7kA16 GLY 16 HA2 0.10 0.06 0.30 -0.51 4.01 3.96 2k7kA16 GLY 16 HA3 0.11 0.18 0.89 -0.51 4.01 4.67 2k7kA16 LYS 17 H 0.09 0.33 0.09 -0.55 8.42 8.37 2k7kA16 LYS 17 HA 0.02 0.18 0.72 -0.75 4.32 4.49 2k7kA16 LYS 17 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 2k7kA16 LYS 17 HB3 0.06 -0.25 0.13 -0.04 1.79 1.69 2k7kA16 LYS 17 HG2 0.01 -0.01 0.04 -0.04 1.46 1.45 2k7kA16 LYS 17 HG3 0.01 0.07 0.11 -0.04 1.46 1.60 2k7kA16 LYS 17 HD2 0.00 0.02 0.04 -0.04 1.69 1.71 2k7kA16 LYS 17 HD3 -0.02 -0.01 0.02 -0.04 1.68 1.63 2k7kA16 LYS 17 HE2 0.01 0.05 0.03 -0.04 2.99 3.03 2k7kA16 LYS 17 HE3 0.00 0.00 0.02 -0.04 2.99 2.98 2k7kA16 VAL 18 H -0.01 0.24 -0.76 -0.55 8.24 7.16 2k7kA16 VAL 18 HA -0.02 0.22 0.79 -0.75 4.13 4.37 2k7kA16 VAL 18 HB -0.16 -0.04 0.13 -0.04 2.12 2.02 2k7kA16 VAL 18 HG13 -0.06 0.03 -0.29 -0.04 0.97 0.61 2k7kA16 VAL 18 HG23 -0.14 0.01 -0.22 -0.04 0.95 0.56 2k7kA16 GLN 19 H 0.01 0.18 -0.37 -0.55 8.47 7.74 2k7kA16 GLN 19 HA 0.04 0.25 1.04 -0.75 4.36 4.94 2k7kA16 GLN 19 HB2 0.03 0.05 0.06 -0.04 2.15 2.24 2k7kA16 GLN 19 HB3 -0.00 -0.02 -0.01 -0.04 2.02 1.95 2k7kA16 GLN 19 HG2 0.01 -0.07 0.11 -0.04 2.40 2.41 2k7kA16 GLN 19 HG3 0.02 0.03 0.13 -0.04 2.39 2.53 2k7kA16 GLN 19 HE21 0.02 -0.01 0.05 -0.04 6.97 6.98 2k7kA16 GLN 19 HE22 0.02 -0.01 0.03 -0.04 7.69 7.69 2k7kA16 GLY 20 H 0.11 0.19 0.17 -0.55 8.43 8.35 2k7kA16 GLY 20 HA2 0.06 0.03 0.34 -0.51 4.01 3.94 2k7kA16 GLY 20 HA3 0.05 0.17 0.73 -0.51 4.01 4.45 2k7kA16 VAL 21 H 0.12 0.02 -0.08 -0.55 8.24 7.75 2k7kA16 VAL 21 HA 0.02 0.28 0.83 -0.75 4.13 4.51 2k7kA16 VAL 21 HB -0.35 -0.18 0.05 -0.04 2.12 1.61 2k7kA16 VAL 21 HG13 -0.04 0.06 -0.19 -0.04 0.97 0.76 2k7kA16 VAL 21 HG23 0.14 -0.07 -0.18 -0.04 0.95 0.79 2k7kA16 PHE 22 H -0.69 0.20 0.01 -0.55 8.34 7.32 2k7kA16 PHE 22 HA -0.18 0.26 0.82 -0.75 4.62 4.77 2k7kA16 PHE 22 HB2 -0.04 -0.04 0.13 -0.04 3.15 3.16 2k7kA16 PHE 22 HB3 -0.04 0.12 -0.01 -0.04 3.06 3.09 2k7kA16 PHE 22 HD2 0.02 -0.04 0.03 -0.04 7.28 7.25 2k7kA16 PHE 22 HE2 -0.00 0.03 0.00 -0.04 7.38 7.37 2k7kA16 PHE 22 HZ -0.01 0.02 0.01 -0.04 7.32 7.30 2k7kA16 PHE 23 H -0.16 0.32 -0.39 -0.55 8.34 7.56 2k7kA16 PHE 23 HA -0.04 0.05 0.42 -0.75 4.62 4.29 2k7kA16 PHE 23 HB2 -0.01 0.04 0.07 -0.04 3.15 3.21 2k7kA16 PHE 23 HB3 -0.07 0.06 0.05 -0.04 3.06 3.06 2k7kA16 PHE 23 HD2 -0.00 -0.06 -0.23 -0.04 7.28 6.95 2k7kA16 PHE 23 HE2 0.02 0.03 -0.06 -0.04 7.38 7.33 2k7kA16 PHE 23 HZ 0.03 -0.06 -0.28 -0.04 7.32 6.97 2k7kA16 ARG 24 H -0.65 0.15 -0.46 -0.55 8.46 6.95 2k7kA16 ARG 24 HA 0.08 0.12 0.63 -0.75 4.34 4.41 2k7kA16 ARG 24 HB2 -0.02 0.01 0.11 -0.04 1.90 1.97 2k7kA16 ARG 24 HB3 -0.28 0.04 -0.09 -0.04 1.80 1.42 2k7kA16 ARG 24 HG2 -0.55 -0.04 -0.04 -0.04 1.67 1.00 2k7kA16 ARG 24 HG3 -0.13 0.02 -0.09 -0.04 1.67 1.43 2k7kA16 ARG 24 HD2 -0.08 0.00 -0.04 -0.04 3.22 3.06 2k7kA16 ARG 24 HD3 -0.05 0.10 -0.02 -0.04 3.22 3.21 2k7kA16 LYS 25 H 0.12 0.09 -0.63 -0.55 8.42 7.44 2k7kA16 LYS 25 HA 0.07 0.22 0.82 -0.75 4.32 4.68 2k7kA16 LYS 25 HB2 0.29 0.21 0.07 -0.04 1.87 2.41 2k7kA16 LYS 25 HB3 0.12 0.02 -0.03 -0.04 1.79 1.85 2k7kA16 LYS 25 HG2 0.03 0.07 0.03 -0.04 1.46 1.55 2k7kA16 LYS 25 HG3 0.05 -0.06 -0.27 -0.04 1.46 1.14 2k7kA16 LYS 25 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 2k7kA16 LYS 25 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 2k7kA16 LYS 25 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 2k7kA16 LYS 25 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2k7kA16 HIS 26 H 0.27 0.18 0.14 -0.55 8.41 8.46 2k7kA16 HIS 26 HA 0.08 0.20 0.70 -0.75 4.63 4.85 2k7kA16 HIS 26 HB2 0.21 0.04 0.10 -0.04 3.26 3.57 2k7kA16 HIS 26 HB3 0.11 0.04 0.03 -0.04 3.20 3.34 2k7kA16 HIS 26 HD2 0.10 0.03 0.01 -0.04 6.97 7.06 2k7kA16 HIS 26 HE1 0.12 0.05 -0.03 -0.04 7.75 7.84 2k7kA16 THR 27 H 0.14 0.14 0.00 -0.55 8.28 8.01 2k7kA16 THR 27 HA 0.02 0.11 0.39 -0.75 4.39 4.16 2k7kA16 THR 27 HB 0.10 -0.04 0.04 -0.04 4.32 4.37 2k7kA16 THR 27 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 2k7kA16 GLN 28 H 0.02 0.09 -0.45 -0.55 8.47 7.57 2k7kA16 GLN 28 HA -0.14 0.06 0.20 -0.75 4.36 3.72 2k7kA16 GLN 28 HB2 0.11 -0.04 -0.10 -0.04 2.15 2.08 2k7kA16 GLN 28 HB3 0.05 0.12 -0.11 -0.04 2.02 2.04 2k7kA16 GLN 28 HG2 0.43 0.02 -0.09 -0.04 2.40 2.72 2k7kA16 GLN 28 HG3 0.21 -0.01 -0.08 -0.04 2.39 2.47 2k7kA16 GLN 28 HE21 0.32 0.02 -0.08 -0.04 6.97 7.19 2k7kA16 GLN 28 HE22 0.15 0.01 -0.10 -0.04 7.69 7.71 2k7kA16 ALA 29 H -0.13 0.12 -0.58 -0.55 8.40 7.27 2k7kA16 ALA 29 HA -0.12 0.12 0.43 -0.75 4.34 4.01 2k7kA16 ALA 29 HB3 -0.21 0.03 0.08 -0.04 1.41 1.28 2k7kA16 GLU 30 H -0.26 0.47 -0.01 -0.55 8.60 8.26 2k7kA16 GLU 30 HA -0.25 0.06 0.41 -0.75 4.29 3.76 2k7kA16 GLU 30 HB2 -0.30 -0.01 0.05 -0.04 2.09 1.79 2k7kA16 GLU 30 HB3 -0.12 0.03 0.10 -0.04 1.99 1.96 2k7kA16 GLU 30 HG2 -0.12 0.05 0.15 -0.04 2.34 2.38 2k7kA16 GLU 30 HG3 -0.22 0.00 -0.29 -0.04 2.34 1.79 2k7kA16 GLY 31 H -0.38 0.42 -0.55 -0.55 8.43 7.38 2k7kA16 GLY 31 HA2 -0.32 -0.04 0.31 -0.51 4.01 3.45 2k7kA16 GLY 31 HA3 -0.66 0.07 0.19 -0.51 4.01 3.10 2k7kA16 LYS 32 H -0.52 0.42 -0.54 -0.55 8.42 7.23 2k7kA16 LYS 32 HA 0.09 0.07 0.52 -0.75 4.32 4.24 2k7kA16 LYS 32 HB2 -0.04 0.07 0.13 -0.04 1.87 1.98 2k7kA16 LYS 32 HB3 -0.05 0.04 0.01 -0.04 1.79 1.75 2k7kA16 LYS 32 HG2 0.34 -0.01 0.08 -0.04 1.46 1.83 2k7kA16 LYS 32 HG3 0.25 -0.03 0.03 -0.04 1.46 1.67 2k7kA16 LYS 32 HD2 0.03 0.01 -0.11 -0.04 1.69 1.57 2k7kA16 LYS 32 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2k7kA16 LYS 32 HE2 0.04 -0.00 -0.01 -0.04 2.99 2.98 2k7kA16 LYS 32 HE3 0.08 -0.01 0.01 -0.04 2.99 3.03 2k7kA16 LYS 33 H -0.23 0.25 -0.28 -0.55 8.42 7.61 2k7kA16 LYS 33 HA -0.11 0.04 0.36 -0.75 4.32 3.87 2k7kA16 LYS 33 HB2 -0.37 0.07 0.20 -0.04 1.87 1.73 2k7kA16 LYS 33 HB3 -0.27 -0.02 0.02 -0.04 1.79 1.48 2k7kA16 LYS 33 HG2 -0.14 -0.01 0.03 -0.04 1.46 1.30 2k7kA16 LYS 33 HG3 -0.21 0.03 0.14 -0.04 1.46 1.37 2k7kA16 LYS 33 HD2 -0.16 -0.06 0.02 -0.04 1.69 1.44 2k7kA16 LYS 33 HD3 -0.51 0.02 0.09 -0.04 1.68 1.23 2k7kA16 LYS 33 HE2 -0.26 -0.01 -0.01 -0.04 2.99 2.68 2k7kA16 LYS 33 HE3 -0.23 0.02 -0.00 -0.04 2.99 2.74 2k7kA16 LEU 34 H -0.23 0.21 -0.08 -0.55 8.37 7.71 2k7kA16 LEU 34 HA -0.08 0.09 0.44 -0.75 4.35 4.04 2k7kA16 LEU 34 HB2 -0.17 -0.00 0.08 -0.04 1.64 1.51 2k7kA16 LEU 34 HB3 -0.06 -0.04 -0.09 -0.04 1.64 1.41 2k7kA16 LEU 34 HG -0.12 -0.06 -0.01 -0.04 1.64 1.41 2k7kA16 LEU 34 HD13 0.06 0.01 0.04 -0.04 0.93 1.00 2k7kA16 LEU 34 HD23 -0.40 0.02 -0.07 -0.04 0.89 0.40 2k7kA16 GLY 35 H -0.06 0.18 -0.32 -0.55 8.43 7.67 2k7kA16 GLY 35 HA2 0.10 0.06 0.31 -0.51 4.01 3.97 2k7kA16 GLY 35 HA3 0.03 0.12 0.65 -0.51 4.01 4.30 2k7kA16 LEU 36 H 0.01 0.12 0.07 -0.55 8.37 8.02 2k7kA16 LEU 36 HA 0.04 0.18 0.74 -0.75 4.35 4.57 2k7kA16 LEU 36 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.53 2k7kA16 LEU 36 HB3 0.01 0.05 0.06 -0.04 1.64 1.72 2k7kA16 LEU 36 HG -0.04 -0.05 -0.18 -0.04 1.64 1.33 2k7kA16 LEU 36 HD13 -0.03 -0.01 -0.18 -0.04 0.93 0.67 2k7kA16 LEU 36 HD23 0.00 0.03 -0.15 -0.04 0.89 0.73 2k7kA16 VAL 37 H 0.05 0.42 0.29 -0.55 8.24 8.44 2k7kA16 VAL 37 HA 0.18 0.09 0.84 -0.75 4.13 4.49 2k7kA16 VAL 37 HB 0.18 -0.11 -0.16 -0.04 2.12 1.99 2k7kA16 VAL 37 HG13 0.10 0.07 -0.40 -0.04 0.97 0.70 2k7kA16 VAL 37 HG23 0.08 0.03 -0.00 -0.04 0.95 1.02 2k7kA16 GLY 38 H 0.14 0.22 -0.02 -0.55 8.43 8.21 2k7kA16 GLY 38 HA2 -0.23 0.03 0.34 -0.51 4.01 3.64 2k7kA16 GLY 38 HA3 -0.22 0.19 0.76 -0.51 4.01 4.24 2k7kA16 TRP 39 H -0.40 0.34 0.23 -0.55 7.97 7.59 2k7kA16 TRP 39 HA 0.06 0.13 0.49 -0.75 4.62 4.54 2k7kA16 TRP 39 HB2 0.05 0.05 0.20 -0.04 3.23 3.49 2k7kA16 TRP 39 HB3 -0.03 0.17 -0.10 -0.04 3.23 3.23 2k7kA16 TRP 39 HD1 0.02 -0.01 -0.37 -0.04 7.22 6.82 2k7kA16 TRP 39 HE1 -0.02 0.01 -0.15 -0.04 10.20 10.00 2k7kA16 TRP 39 HE3 -0.73 0.01 -0.27 -0.04 7.59 6.56 2k7kA16 TRP 39 HZ2 -0.06 -0.00 -0.09 -0.04 7.44 7.25 2k7kA16 TRP 39 HZ3 -0.42 -0.00 -0.08 -0.04 7.13 6.60 2k7kA16 TRP 39 HH2 -0.08 0.01 -0.07 -0.04 7.19 7.00 2k7kA16 VAL 40 H 0.37 0.28 0.27 -0.55 8.24 8.61 2k7kA16 VAL 40 HA 0.10 0.21 0.92 -0.75 4.13 4.60 2k7kA16 VAL 40 HB 0.18 -0.08 0.09 -0.04 2.12 2.26 2k7kA16 VAL 40 HG13 0.36 0.03 -0.09 -0.04 0.97 1.23 2k7kA16 VAL 40 HG23 0.09 0.01 -0.32 -0.04 0.95 0.69 2k7kA16 GLN 41 H 0.27 0.41 0.26 -0.55 8.47 8.86 2k7kA16 GLN 41 HA 0.26 0.24 0.78 -0.75 4.36 4.88 2k7kA16 GLN 41 HB2 0.18 -0.02 0.20 -0.04 2.15 2.47 2k7kA16 GLN 41 HB3 0.26 0.02 -0.06 -0.04 2.02 2.20 2k7kA16 GLN 41 HG2 0.56 -0.08 -0.16 -0.04 2.40 2.68 2k7kA16 GLN 41 HG3 0.25 0.07 -0.15 -0.04 2.39 2.52 2k7kA16 GLN 41 HE21 0.09 -0.03 -0.08 -0.04 6.97 6.91 2k7kA16 GLN 41 HE22 0.07 -0.00 -0.05 -0.04 7.69 7.67 2k7kA16 ASN 42 H 0.20 0.18 0.23 -0.55 8.53 8.59 2k7kA16 ASN 42 HA 0.17 0.23 1.07 -0.75 4.76 5.48 2k7kA16 ASN 42 HB2 0.23 0.08 0.18 -0.04 2.88 3.33 2k7kA16 ASN 42 HB3 0.38 -0.05 0.05 -0.04 2.79 3.13 2k7kA16 ASN 42 HD21 0.09 0.05 -0.02 -0.04 7.03 7.12 2k7kA16 ASN 42 HD22 0.07 -0.04 -0.10 -0.04 7.74 7.62 2k7kA16 THR 43 H 0.01 0.36 0.16 -0.55 8.28 8.26 2k7kA16 THR 43 HA 0.04 0.24 0.81 -0.75 4.39 4.72 2k7kA16 THR 43 HB 0.00 -0.04 0.17 -0.04 4.32 4.41 2k7kA16 THR 43 HG23 -0.04 0.07 -0.13 -0.04 1.22 1.07 2k7kA16 ASP 44 H 0.02 0.14 0.16 -0.55 8.40 8.17 2k7kA16 ASP 44 HA 0.03 0.18 0.44 -0.75 4.63 4.52 2k7kA16 ASP 44 HB2 0.03 -0.06 0.13 -0.04 2.71 2.76 2k7kA16 ASP 44 HB3 0.02 0.06 0.04 -0.04 2.70 2.79 2k7kA16 ARG 45 H 0.01 -0.10 -0.16 -0.55 8.46 7.66 2k7kA16 ARG 45 HA 0.03 0.21 0.63 -0.75 4.34 4.45 2k7kA16 ARG 45 HB2 0.01 -0.16 0.14 -0.04 1.90 1.85 2k7kA16 ARG 45 HB3 0.05 0.06 -0.01 -0.04 1.80 1.85 2k7kA16 ARG 45 HG2 0.08 0.03 0.01 -0.04 1.67 1.75 2k7kA16 ARG 45 HG3 0.05 0.09 0.01 -0.04 1.67 1.77 2k7kA16 ARG 45 HD2 0.03 -0.06 -0.11 -0.04 3.22 3.05 2k7kA16 ARG 45 HD3 0.04 -0.06 0.04 -0.04 3.22 3.19 2k7kA16 GLY 46 H -0.04 -0.14 0.00 -0.55 8.43 7.71 2k7kA16 GLY 46 HA2 0.01 0.10 0.32 -0.51 4.01 3.92 2k7kA16 GLY 46 HA3 -0.02 0.16 0.62 -0.51 4.01 4.25 2k7kA16 THR 47 H -0.18 -0.11 0.11 -0.55 8.28 7.56 2k7kA16 THR 47 HA -0.38 0.22 0.41 -0.75 4.39 3.89 2k7kA16 THR 47 HB -0.39 -0.04 0.03 -0.04 4.32 3.88 2k7kA16 THR 47 HG23 -1.41 0.05 -0.03 -0.04 1.22 -0.20 2k7kA16 VAL 48 H -0.34 0.16 0.22 -0.55 8.24 7.73 2k7kA16 VAL 48 HA -0.56 0.27 1.09 -0.75 4.13 4.16 2k7kA16 VAL 48 HB -0.37 -0.09 0.29 -0.04 2.12 1.92 2k7kA16 VAL 48 HG13 -0.68 0.02 0.01 -0.04 0.97 0.28 2k7kA16 VAL 48 HG23 -0.91 0.02 0.03 -0.04 0.95 0.05 2k7kA16 GLN 49 H -0.14 0.12 -0.06 -0.55 8.47 7.85 2k7kA16 GLN 49 HA -0.11 0.23 0.64 -0.75 4.36 4.37 2k7kA16 GLN 49 HB2 -0.04 -0.09 -0.00 -0.04 2.15 1.98 2k7kA16 GLN 49 HB3 0.01 0.01 -0.08 -0.04 2.02 1.92 2k7kA16 GLN 49 HG2 -0.08 0.02 0.01 -0.04 2.40 2.30 2k7kA16 GLN 49 HG3 -0.03 -0.04 -0.07 -0.04 2.39 2.21 2k7kA16 GLN 49 HE21 0.05 0.00 -0.23 -0.04 6.97 6.74 2k7kA16 GLN 49 HE22 0.13 0.02 -0.12 -0.04 7.69 7.68 2k7kA16 GLY 50 H -0.30 0.44 0.41 -0.55 8.43 8.43 2k7kA16 GLY 50 HA2 -0.45 0.09 0.77 -0.51 4.01 3.90 2k7kA16 GLY 50 HA3 -0.39 0.07 0.33 -0.51 4.01 3.52 2k7kA16 GLN 51 H -1.20 0.23 0.12 -0.55 8.47 7.08 2k7kA16 GLN 51 HA -0.59 0.19 1.01 -0.75 4.36 4.21 2k7kA16 GLN 51 HB2 -0.68 -0.04 -0.04 -0.04 2.15 1.35 2k7kA16 GLN 51 HB3 -1.87 -0.02 0.13 -0.04 2.02 0.22 2k7kA16 GLN 51 HG2 -0.29 0.01 -0.24 -0.04 2.40 1.84 2k7kA16 GLN 51 HG3 -0.25 0.00 -0.22 -0.04 2.39 1.88 2k7kA16 GLN 51 HE21 0.05 0.01 -0.15 -0.04 6.97 6.83 2k7kA16 GLN 51 HE22 0.17 0.02 -0.10 -0.04 7.69 7.74 2k7kA16 LEU 52 H -0.42 0.50 0.29 -0.55 8.37 8.19 2k7kA16 LEU 52 HA -0.21 0.14 0.81 -0.75 4.35 4.34 2k7kA16 LEU 52 HB2 0.08 -0.02 -0.01 -0.04 1.64 1.66 2k7kA16 LEU 52 HB3 0.07 0.05 0.15 -0.04 1.64 1.87 2k7kA16 LEU 52 HG -0.01 -0.00 -0.31 -0.04 1.64 1.28 2k7kA16 LEU 52 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.78 2k7kA16 LEU 52 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.78 2k7kA16 GLN 53 H -0.10 0.52 0.32 -0.55 8.47 8.67 2k7kA16 GLN 53 HA -0.04 0.25 1.17 -0.75 4.36 4.99 2k7kA16 GLN 53 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.19 2k7kA16 GLN 53 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 2k7kA16 GLN 53 HG2 -0.02 0.01 -0.11 -0.04 2.40 2.24 2k7kA16 GLN 53 HG3 -0.15 -0.03 -0.61 -0.04 2.39 1.56 2k7kA16 GLN 53 HE21 0.09 -0.06 0.00 -0.04 6.97 6.96 2k7kA16 GLN 53 HE22 0.19 -0.01 -0.05 -0.04 7.69 7.78 2k7kA16 GLY 54 H -0.01 0.65 0.32 -0.55 8.43 8.85 2k7kA16 GLY 54 HA2 0.01 0.07 0.48 -0.51 4.01 4.06 2k7kA16 GLY 54 HA3 0.00 0.04 0.37 -0.51 4.01 3.91 2k7kA16 PRO 55 HA 0.00 0.13 0.42 -0.51 4.44 4.48 2k7kA16 PRO 55 HB2 -0.00 -0.09 0.04 -0.04 2.28 2.19 2k7kA16 PRO 55 HB3 0.00 0.11 0.08 -0.04 2.02 2.18 2k7kA16 PRO 55 HG2 0.00 -0.09 0.09 -0.04 2.03 1.99 2k7kA16 PRO 55 HG3 0.00 0.18 0.08 -0.04 2.03 2.26 2k7kA16 PRO 55 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 2k7kA16 PRO 55 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 2k7kA16 ILE 56 H -0.01 0.38 0.17 -0.55 8.25 8.24 2k7kA16 ILE 56 HA -0.01 0.06 0.38 -0.75 4.18 3.85 2k7kA16 ILE 56 HB -0.01 0.14 0.15 -0.04 1.89 2.13 2k7kA16 ILE 56 HG12 -0.02 0.00 -0.07 -0.04 1.49 1.37 2k7kA16 ILE 56 HG13 -0.03 -0.03 0.07 -0.04 1.21 1.18 2k7kA16 ILE 56 HG23 -0.01 0.01 -0.03 -0.04 0.93 0.86 2k7kA16 ILE 56 HD13 -0.02 0.02 -0.01 -0.04 0.88 0.83 2k7kA16 SER 57 H -0.00 0.07 -0.42 -0.55 8.46 7.56 2k7kA16 SER 57 HA -0.01 0.13 0.40 -0.75 4.49 4.26 2k7kA16 SER 57 HB2 -0.01 -0.03 0.01 -0.04 3.95 3.88 2k7kA16 SER 57 HB3 -0.02 0.06 -0.00 -0.04 3.93 3.93 2k7kA16 LYS 58 H 0.00 0.34 -0.33 -0.55 8.42 7.88 2k7kA16 LYS 58 HA 0.04 0.21 0.81 -0.75 4.32 4.62 2k7kA16 LYS 58 HB2 0.00 0.04 0.08 -0.04 1.87 1.94 2k7kA16 LYS 58 HB3 0.00 -0.05 -0.09 -0.04 1.79 1.61 2k7kA16 LYS 58 HG2 -0.00 0.14 -0.06 -0.04 1.46 1.50 2k7kA16 LYS 58 HG3 0.01 0.01 0.01 -0.04 1.46 1.45 2k7kA16 LYS 58 HD2 -0.01 0.06 -0.42 -0.04 1.69 1.29 2k7kA16 LYS 58 HD3 -0.00 -0.13 -0.14 -0.04 1.68 1.37 2k7kA16 LYS 58 HE2 -0.01 0.11 -0.00 -0.04 2.99 3.05 2k7kA16 LYS 58 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 2k7kA16 VAL 59 H 0.00 0.65 0.02 -0.55 8.24 8.37 2k7kA16 VAL 59 HA 0.00 0.01 0.30 -0.75 4.13 3.69 2k7kA16 VAL 59 HB -0.02 0.02 -0.00 -0.04 2.12 2.08 2k7kA16 VAL 59 HG13 -0.03 -0.00 -0.12 -0.04 0.97 0.78 2k7kA16 VAL 59 HG23 -0.01 -0.02 -0.33 -0.04 0.95 0.55 2k7kA16 ARG 60 H 0.01 0.39 -0.37 -0.55 8.46 7.93 2k7kA16 ARG 60 HA -0.00 0.06 0.37 -0.75 4.34 4.02 2k7kA16 ARG 60 HB2 -0.00 0.12 0.09 -0.04 1.90 2.06 2k7kA16 ARG 60 HB3 0.03 0.06 -0.07 -0.04 1.80 1.77 2k7kA16 ARG 60 HG2 0.01 0.01 -0.03 -0.04 1.67 1.61 2k7kA16 ARG 60 HG3 0.02 -0.01 0.04 -0.04 1.67 1.69 2k7kA16 ARG 60 HD2 -0.03 -0.02 0.00 -0.04 3.22 3.14 2k7kA16 ARG 60 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.15 2k7kA16 HIS 61 H 0.12 0.14 -0.62 -0.55 8.41 7.51 2k7kA16 HIS 61 HA 0.06 0.15 0.56 -0.75 4.63 4.65 2k7kA16 HIS 61 HB2 0.01 0.10 0.09 -0.04 3.26 3.42 2k7kA16 HIS 61 HB3 -0.01 0.00 0.11 -0.04 3.20 3.26 2k7kA16 HIS 61 HD2 -0.04 -0.00 -0.05 -0.04 6.97 6.83 2k7kA16 HIS 61 HE1 0.17 0.00 -0.02 -0.04 7.75 7.86 2k7kA16 MET 62 H 0.05 0.72 0.09 -0.55 8.47 8.78 2k7kA16 MET 62 HA -0.08 0.03 0.31 -0.75 4.52 4.03 2k7kA16 MET 62 HB2 -0.04 0.10 0.05 -0.04 2.15 2.22 2k7kA16 MET 62 HB3 -0.02 0.02 -0.03 -0.04 2.03 1.96 2k7kA16 MET 62 HG2 -0.06 -0.01 -0.09 -0.04 2.63 2.42 2k7kA16 MET 62 HG3 -0.07 -0.05 -0.08 -0.04 2.56 2.32 2k7kA16 MET 62 HE3 -0.20 0.00 -0.12 -0.04 2.10 1.74 2k7kA16 GLN 63 H -0.00 0.47 -0.29 -0.55 8.47 8.11 2k7kA16 GLN 63 HA -0.12 -0.03 0.33 -0.75 4.36 3.80 2k7kA16 GLN 63 HB2 -0.04 -0.06 0.02 -0.04 2.15 2.03 2k7kA16 GLN 63 HB3 -0.04 0.12 0.11 -0.04 2.02 2.17 2k7kA16 GLN 63 HG2 0.01 0.02 -0.11 -0.04 2.40 2.27 2k7kA16 GLN 63 HG3 0.00 0.01 -0.30 -0.04 2.39 2.06 2k7kA16 GLN 63 HE21 -0.00 0.05 -0.03 -0.04 6.97 6.94 2k7kA16 GLN 63 HE22 -0.06 -0.06 -0.03 -0.04 7.69 7.50 2k7kA16 GLU 64 H 0.04 0.32 -0.75 -0.55 8.60 7.65 2k7kA16 GLU 64 HA -0.00 0.08 0.70 -0.75 4.29 4.31 2k7kA16 GLU 64 HB2 0.08 0.18 0.16 -0.04 2.09 2.48 2k7kA16 GLU 64 HB3 0.03 -0.06 0.22 -0.04 1.99 2.14 2k7kA16 GLU 64 HG2 0.02 -0.06 -0.12 -0.04 2.34 2.14 2k7kA16 GLU 64 HG3 0.04 0.02 0.04 -0.04 2.34 2.41 2k7kA16 TRP 65 H 0.09 0.30 -0.51 -0.55 7.97 7.30 2k7kA16 TRP 65 HA -0.12 0.16 0.92 -0.75 4.62 4.83 2k7kA16 TRP 65 HB2 -0.27 0.11 -0.13 -0.04 3.23 2.90 2k7kA16 TRP 65 HB3 -0.15 0.05 0.10 -0.04 3.23 3.18 2k7kA16 TRP 65 HD1 -0.07 0.02 -0.40 -0.04 7.22 6.72 2k7kA16 TRP 65 HE1 -0.02 -0.05 -0.06 -0.04 10.20 10.04 2k7kA16 TRP 65 HE3 -0.41 0.07 -0.08 -0.04 7.59 7.13 2k7kA16 TRP 65 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.34 2k7kA16 TRP 65 HZ3 -0.04 0.01 -0.03 -0.04 7.13 7.03 2k7kA16 TRP 65 HH2 -0.01 -0.00 -0.02 -0.04 7.19 7.12 2k7kA16 LEU 66 H 0.08 0.37 0.14 -0.55 8.37 8.42 2k7kA16 LEU 66 HA 0.12 0.07 0.40 -0.75 4.35 4.19 2k7kA16 LEU 66 HB2 -0.16 0.03 0.10 -0.04 1.64 1.57 2k7kA16 LEU 66 HB3 -0.11 0.02 -0.06 -0.04 1.64 1.45 2k7kA16 LEU 66 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 2k7kA16 LEU 66 HD13 -0.16 -0.01 -0.09 -0.04 0.93 0.64 2k7kA16 LEU 66 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 2k7kA16 GLU 67 H -0.07 0.13 -0.08 -0.55 8.60 8.04 2k7kA16 GLU 67 HA -0.08 0.08 0.41 -0.75 4.29 3.94 2k7kA16 GLU 67 HB2 -0.06 0.02 0.00 -0.04 2.09 2.01 2k7kA16 GLU 67 HB3 -0.07 -0.04 0.06 -0.04 1.99 1.91 2k7kA16 GLU 67 HG2 -0.04 0.27 0.15 -0.04 2.34 2.67 2k7kA16 GLU 67 HG3 -0.06 -0.26 -0.05 -0.04 2.34 1.93 2k7kA16 THR 68 H -0.10 -0.11 -0.60 -0.55 8.28 6.92 2k7kA16 THR 68 HA -0.13 0.07 0.51 -0.75 4.39 4.10 2k7kA16 THR 68 HB -0.23 -0.03 -0.04 -0.04 4.32 3.98 2k7kA16 THR 68 HG23 -0.10 -0.02 -0.07 -0.04 1.22 0.98 2k7kA16 ARG 69 H -0.32 0.33 0.02 -0.55 8.46 7.94 2k7kA16 ARG 69 HA -0.20 0.08 0.53 -0.75 4.34 3.99 2k7kA16 ARG 69 HB2 -0.47 0.19 0.11 -0.04 1.90 1.69 2k7kA16 ARG 69 HB3 -0.13 -0.18 0.13 -0.04 1.80 1.57 2k7kA16 ARG 69 HG2 -0.74 -0.06 0.03 -0.04 1.67 0.86 2k7kA16 ARG 69 HG3 -0.42 0.01 0.00 -0.04 1.67 1.22 2k7kA16 ARG 69 HD2 -0.63 -0.08 -0.02 -0.04 3.22 2.46 2k7kA16 ARG 69 HD3 -1.61 0.07 0.15 -0.04 3.22 1.79 2k7kA16 GLY 70 H -0.05 0.06 0.10 -0.55 8.43 7.99 2k7kA16 GLY 70 HA2 0.02 -0.13 0.30 -0.51 4.01 3.70 2k7kA16 GLY 70 HA3 -0.04 0.33 0.70 -0.51 4.01 4.49 2k7kA16 SER 71 H -0.06 0.05 0.09 -0.55 8.46 7.99 2k7kA16 SER 71 HA -0.11 0.10 0.37 -0.75 4.49 4.10 2k7kA16 SER 71 HB2 -0.19 -0.00 0.03 -0.04 3.95 3.74 2k7kA16 SER 71 HB3 -0.20 -0.12 -0.03 -0.04 3.93 3.54 2k7kA16 PRO 72 HA -0.01 0.19 0.42 -0.51 4.44 4.52 2k7kA16 PRO 72 HB2 0.01 0.04 -0.02 -0.04 2.28 2.28 2k7kA16 PRO 72 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 2k7kA16 PRO 72 HG2 0.03 -0.01 0.08 -0.04 2.03 2.10 2k7kA16 PRO 72 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 2k7kA16 PRO 72 HD2 -0.01 0.02 0.21 -0.04 3.68 3.86 2k7kA16 PRO 72 HD3 -0.02 0.19 0.19 -0.04 3.65 3.97 2k7kA16 LYS 73 H -0.06 0.08 -0.20 -0.55 8.42 7.69 2k7kA16 LYS 73 HA -0.00 0.20 0.69 -0.75 4.32 4.45 2k7kA16 LYS 73 HB2 -0.09 -0.08 0.07 -0.04 1.87 1.73 2k7kA16 LYS 73 HB3 -0.03 0.06 0.19 -0.04 1.79 1.97 2k7kA16 LYS 73 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 2k7kA16 LYS 73 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.34 2k7kA16 LYS 73 HD2 0.04 0.05 0.02 -0.04 1.69 1.76 2k7kA16 LYS 73 HD3 0.06 0.02 0.00 -0.04 1.68 1.72 2k7kA16 LYS 73 HE2 0.10 -0.06 0.02 -0.04 2.99 3.01 2k7kA16 LYS 73 HE3 0.19 0.03 0.02 -0.04 2.99 3.18 2k7kA16 SER 74 H -0.03 0.32 -0.99 -0.55 8.46 7.22 2k7kA16 SER 74 HA -0.02 0.38 0.61 -0.75 4.49 4.70 2k7kA16 SER 74 HB2 -0.07 0.11 -0.01 -0.04 3.95 3.94 2k7kA16 SER 74 HB3 -0.05 -0.00 -0.01 -0.04 3.93 3.83 2k7kA16 HIS 75 H 0.09 0.15 -0.17 -0.55 8.41 7.94 2k7kA16 HIS 75 HA -0.03 0.14 0.35 -0.75 4.63 4.33 2k7kA16 HIS 75 HB2 -0.02 0.07 0.11 -0.04 3.26 3.39 2k7kA16 HIS 75 HB3 -0.01 -0.26 0.10 -0.04 3.20 2.99 2k7kA16 HIS 75 HD2 -0.02 0.06 0.01 -0.04 6.97 6.97 2k7kA16 HIS 75 HE1 -0.01 0.03 -0.05 -0.04 7.75 7.67 2k7kA16 ILE 76 H -0.33 0.24 0.10 -0.55 8.25 7.70 2k7kA16 ILE 76 HA -0.04 0.09 0.69 -0.75 4.18 4.16 2k7kA16 ILE 76 HB -0.14 0.08 0.21 -0.04 1.89 2.00 2k7kA16 ILE 76 HG12 -0.08 -0.12 -0.09 -0.04 1.49 1.17 2k7kA16 ILE 76 HG13 -0.12 0.07 0.04 -0.04 1.21 1.16 2k7kA16 ILE 76 HG23 -0.06 -0.03 -0.10 -0.04 0.93 0.71 2k7kA16 ILE 76 HD13 -0.09 0.05 0.04 -0.04 0.88 0.84 2k7kA16 ASP 77 H 0.09 0.32 -0.02 -0.55 8.40 8.24 2k7kA16 ASP 77 HA 0.08 0.04 0.38 -0.75 4.63 4.37 2k7kA16 ASP 77 HB2 0.17 -0.11 0.15 -0.04 2.71 2.89 2k7kA16 ASP 77 HB3 0.10 0.01 -0.07 -0.04 2.70 2.71 2k7kA16 LYS 78 H 0.06 0.27 -0.11 -0.55 8.42 8.09 2k7kA16 LYS 78 HA 0.00 0.19 0.74 -0.75 4.32 4.50 2k7kA16 LYS 78 HB2 0.04 -0.00 -0.23 -0.04 1.87 1.64 2k7kA16 LYS 78 HB3 0.14 -0.13 0.02 -0.04 1.79 1.78 2k7kA16 LYS 78 HG2 -0.02 0.09 0.11 -0.04 1.46 1.59 2k7kA16 LYS 78 HG3 -0.06 -0.02 -0.03 -0.04 1.46 1.31 2k7kA16 LYS 78 HD2 0.03 0.02 -0.32 -0.04 1.69 1.37 2k7kA16 LYS 78 HD3 -0.04 0.04 -0.10 -0.04 1.68 1.54 2k7kA16 LYS 78 HE2 0.00 -0.06 -0.10 -0.04 2.99 2.79 2k7kA16 LYS 78 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 2k7kA16 ALA 79 H -0.01 0.24 0.11 -0.55 8.40 8.19 2k7kA16 ALA 79 HA 0.01 0.17 0.93 -0.75 4.34 4.69 2k7kA16 ALA 79 HB3 -0.04 0.02 0.00 -0.04 1.41 1.35 2k7kA16 ASN 80 H 0.02 0.32 0.25 -0.55 8.53 8.57 2k7kA16 ASN 80 HA -0.21 0.22 0.90 -0.75 4.76 4.91 2k7kA16 ASN 80 HB2 -0.08 -0.04 -0.11 -0.04 2.88 2.61 2k7kA16 ASN 80 HB3 -0.07 -0.01 0.01 -0.04 2.79 2.68 2k7kA16 ASN 80 HD21 -0.12 -0.04 0.02 -0.04 7.03 6.85 2k7kA16 ASN 80 HD22 -0.22 0.00 0.06 -0.04 7.74 7.54 2k7kA16 PHE 81 H -0.71 0.19 0.23 -0.55 8.34 7.50 2k7kA16 PHE 81 HA 0.13 0.22 1.07 -0.75 4.62 5.30 2k7kA16 PHE 81 HB2 0.08 0.01 0.20 -0.04 3.15 3.40 2k7kA16 PHE 81 HB3 0.06 0.03 -0.02 -0.04 3.06 3.09 2k7kA16 PHE 81 HD2 0.01 0.12 -0.21 -0.04 7.28 7.16 2k7kA16 PHE 81 HE2 0.01 0.00 -0.02 -0.04 7.38 7.33 2k7kA16 PHE 81 HZ 0.01 0.00 0.00 -0.04 7.32 7.29 2k7kA16 ASN 82 H 0.28 0.36 0.26 -0.55 8.53 8.89 2k7kA16 ASN 82 HA 0.13 0.20 0.83 -0.75 4.76 5.17 2k7kA16 ASN 82 HB2 0.07 0.01 -0.01 -0.04 2.88 2.90 2k7kA16 ASN 82 HB3 0.07 -0.04 0.03 -0.04 2.79 2.80 2k7kA16 ASN 82 HD21 0.05 0.05 -0.07 -0.04 7.03 7.02 2k7kA16 ASN 82 HD22 0.04 0.02 0.01 -0.04 7.74 7.77 2k7kA16 ASN 83 H 0.08 0.11 0.12 -0.55 8.53 8.29 2k7kA16 ASN 83 HA 0.10 0.09 0.49 -0.75 4.76 4.69 2k7kA16 ASN 83 HB2 0.05 -0.05 0.21 -0.04 2.88 3.05 2k7kA16 ASN 83 HB3 0.04 0.09 0.08 -0.04 2.79 2.96 2k7kA16 ASN 83 HD21 0.04 -0.01 0.06 -0.04 7.03 7.08 2k7kA16 ASN 83 HD22 0.04 0.01 0.03 -0.04 7.74 7.78 2k7kA16 GLU 84 H 0.03 0.27 0.35 -0.55 8.60 8.71 2k7kA16 GLU 84 HA -0.00 0.09 0.45 -0.75 4.29 4.08 2k7kA16 GLU 84 HB2 -0.10 0.01 0.13 -0.04 2.09 2.09 2k7kA16 GLU 84 HB3 -0.07 -0.03 0.12 -0.04 1.99 1.97 2k7kA16 GLU 84 HG2 -0.03 0.12 -0.14 -0.04 2.34 2.26 2k7kA16 GLU 84 HG3 -0.05 -0.05 -0.09 -0.04 2.34 2.11 2k7kA16 LYS 85 H -0.00 0.46 0.41 -0.55 8.42 8.74 2k7kA16 LYS 85 HA 0.00 0.18 0.95 -0.75 4.32 4.70 2k7kA16 LYS 85 HB2 0.01 -0.02 0.15 -0.04 1.87 1.98 2k7kA16 LYS 85 HB3 0.02 0.09 0.00 -0.04 1.79 1.86 2k7kA16 LYS 85 HG2 0.01 0.13 0.16 -0.04 1.46 1.72 2k7kA16 LYS 85 HG3 0.01 -0.02 -0.25 -0.04 1.46 1.16 2k7kA16 LYS 85 HD2 0.02 0.03 -0.00 -0.04 1.69 1.70 2k7kA16 LYS 85 HD3 0.02 -0.06 -0.06 -0.04 1.68 1.54 2k7kA16 LYS 85 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 2k7kA16 LYS 85 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.93 2k7kA16 VAL 86 H 0.01 0.16 0.21 -0.55 8.24 8.06 2k7kA16 VAL 86 HA 0.00 0.24 1.09 -0.75 4.13 4.71 2k7kA16 VAL 86 HB 0.00 0.12 0.05 -0.04 2.12 2.25 2k7kA16 VAL 86 HG13 -0.00 -0.01 -0.15 -0.04 0.97 0.77 2k7kA16 VAL 86 HG23 0.01 -0.02 0.01 -0.04 0.95 0.91 2k7kA16 ILE 87 H 0.01 0.68 0.18 -0.55 8.25 8.57 2k7kA16 ILE 87 HA 0.02 0.16 0.79 -0.75 4.18 4.40 2k7kA16 ILE 87 HB 0.03 -0.13 0.09 -0.04 1.89 1.84 2k7kA16 ILE 87 HG12 0.02 0.00 -0.52 -0.04 1.49 0.96 2k7kA16 ILE 87 HG13 0.03 0.16 -0.23 -0.04 1.21 1.13 2k7kA16 ILE 87 HG23 0.02 -0.02 -0.33 -0.04 0.93 0.56 2k7kA16 ILE 87 HD13 0.02 -0.05 -0.47 -0.04 0.88 0.34 2k7kA16 LEU 88 H 0.02 0.11 0.12 -0.55 8.37 8.07 2k7kA16 LEU 88 HA 0.01 0.10 0.51 -0.75 4.35 4.22 2k7kA16 LEU 88 HB2 0.02 -0.03 0.20 -0.04 1.64 1.78 2k7kA16 LEU 88 HB3 0.01 0.04 0.01 -0.04 1.64 1.67 2k7kA16 LEU 88 HG 0.01 0.02 0.05 -0.04 1.64 1.69 2k7kA16 LEU 88 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2k7kA16 LEU 88 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2k7kA16 LYS 89 H 0.02 0.14 0.06 -0.55 8.42 8.09 2k7kA16 LYS 89 HA 0.02 0.12 0.56 -0.75 4.32 4.27 2k7kA16 LYS 89 HB2 0.02 -0.10 0.16 -0.04 1.87 1.91 2k7kA16 LYS 89 HB3 0.02 0.09 -0.10 -0.04 1.79 1.76 2k7kA16 LYS 89 HG2 0.02 -0.15 -0.07 -0.04 1.46 1.22 2k7kA16 LYS 89 HG3 0.03 0.29 -0.13 -0.04 1.46 1.60 2k7kA16 LYS 89 HD2 0.02 0.02 -0.03 -0.04 1.69 1.66 2k7kA16 LYS 89 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 2k7kA16 LYS 89 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 2k7kA16 LYS 89 HE3 0.02 0.05 -0.03 -0.04 2.99 2.98 2k7kA16 LEU 90 H 0.03 0.11 0.09 -0.55 8.37 8.06 2k7kA16 LEU 90 HA 0.06 0.03 0.33 -0.75 4.35 4.01 2k7kA16 LEU 90 HB2 0.06 0.11 0.01 -0.04 1.64 1.77 2k7kA16 LEU 90 HB3 0.09 -0.07 0.10 -0.04 1.64 1.71 2k7kA16 LEU 90 HG 0.03 -0.07 0.08 -0.04 1.64 1.65 2k7kA16 LEU 90 HD13 0.04 0.05 0.03 -0.04 0.93 1.01 2k7kA16 LEU 90 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.79 2k7kA16 ASP 91 H 0.14 -0.00 0.15 -0.55 8.40 8.14 2k7kA16 ASP 91 HA 0.10 0.24 0.87 -0.75 4.63 5.08 2k7kA16 ASP 91 HB2 0.15 0.01 -0.02 -0.04 2.71 2.80 2k7kA16 ASP 91 HB3 0.35 -0.02 -0.03 -0.04 2.70 2.95 2k7kA16 TYR 92 H 0.30 -0.10 0.10 -0.55 8.29 8.04 2k7kA16 TYR 92 HA 0.04 0.23 0.81 -0.75 4.56 4.89 2k7kA16 TYR 92 HB2 0.12 -0.07 0.01 -0.04 3.06 3.08 2k7kA16 TYR 92 HB3 0.08 -0.02 0.03 -0.04 2.98 3.03 2k7kA16 TYR 92 HD2 0.13 -0.03 -0.14 -0.04 7.15 7.07 2k7kA16 TYR 92 HE2 0.05 0.02 -0.05 -0.04 6.85 6.83 2k7kA16 SER 93 H 0.04 0.13 0.16 -0.55 8.46 8.24 2k7kA16 SER 93 HA 0.03 0.17 0.65 -0.75 4.49 4.59 2k7kA16 SER 93 HB2 -0.03 -0.02 0.13 -0.04 3.95 4.00 2k7kA16 SER 93 HB3 -0.03 0.03 0.01 -0.04 3.93 3.91 2k7kA16 ASP 94 H 0.09 0.09 0.10 -0.55 8.40 8.14 2k7kA16 ASP 94 HA -0.01 0.12 0.38 -0.75 4.63 4.37 2k7kA16 ASP 94 HB2 -0.43 0.02 0.10 -0.04 2.71 2.36 2k7kA16 ASP 94 HB3 -0.13 0.18 -0.19 -0.04 2.70 2.52 2k7kA16 PHE 95 H -0.03 0.30 0.15 -0.55 8.34 8.21 2k7kA16 PHE 95 HA 0.10 -0.09 0.32 -0.75 4.62 4.20 2k7kA16 PHE 95 HB2 0.04 -0.07 -0.15 -0.04 3.15 2.92 2k7kA16 PHE 95 HB3 0.02 0.10 -0.02 -0.04 3.06 3.11 2k7kA16 PHE 95 HD2 0.02 0.12 -0.13 -0.04 7.28 7.25 2k7kA16 PHE 95 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.28 2k7kA16 PHE 95 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.25 2k7kA16 GLN 96 H 0.29 0.22 0.09 -0.55 8.47 8.52 2k7kA16 GLN 96 HA 0.17 0.06 0.65 -0.75 4.36 4.49 2k7kA16 GLN 96 HB2 0.20 0.03 0.05 -0.04 2.15 2.39 2k7kA16 GLN 96 HB3 0.12 0.04 -0.00 -0.04 2.02 2.14 2k7kA16 GLN 96 HG2 -0.01 0.23 -0.23 -0.04 2.40 2.35 2k7kA16 GLN 96 HG3 0.03 -0.07 -0.01 -0.04 2.39 2.31 2k7kA16 GLN 96 HE21 0.06 0.05 0.06 -0.04 6.97 7.10 2k7kA16 GLN 96 HE22 0.04 -0.03 0.07 -0.04 7.69 7.73 2k7kA16 ILE 97 H 0.15 0.15 0.13 -0.55 8.25 8.13 2k7kA16 ILE 97 HA 0.18 -0.04 0.60 -0.75 4.18 4.16 2k7kA16 ILE 97 HB 0.08 -0.00 0.10 -0.04 1.89 2.04 2k7kA16 ILE 97 HG12 0.14 -0.06 0.02 -0.04 1.49 1.55 2k7kA16 ILE 97 HG13 0.08 0.14 0.02 -0.04 1.21 1.41 2k7kA16 ILE 97 HG23 0.06 0.06 -0.02 -0.04 0.93 0.99 2k7kA16 ILE 97 HD13 0.11 -0.04 -0.15 -0.04 0.88 0.77 2k7kA16 VAL 98 H 0.18 0.55 0.41 -0.55 8.24 8.83 2k7kA16 VAL 98 HA 0.07 0.14 1.00 -0.75 4.13 4.58 2k7kA16 VAL 98 HB 0.18 0.06 0.12 -0.04 2.12 2.44 2k7kA16 VAL 98 HG13 -0.01 -0.02 -0.05 -0.04 0.97 0.84 2k7kA16 VAL 98 HG23 0.04 0.01 -0.09 -0.04 0.95 0.87 2k7kA16 LYS 99 H 0.03 0.20 0.07 -0.55 8.42 8.17 2k7kA16 LYS 99 HA 0.03 0.18 0.54 -0.75 4.32 4.32 2k7kA16 LYS 99 HB2 0.02 0.02 0.11 -0.04 1.87 1.97 2k7kA16 LYS 99 HB3 0.01 0.03 0.08 -0.04 1.79 1.87 2k7kA16 LYS 99 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 2k7kA16 LYS 99 HG3 0.01 0.02 -0.07 -0.04 1.46 1.38 2k7kA16 LYS 99 HD2 0.04 -0.07 -0.25 -0.04 1.69 1.36 2k7kA16 LYS 99 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 2k7kA16 LYS 99 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2k7kA16 LYS 99 HE3 0.02 0.00 -0.06 -0.04 2.99 2.91