============================================================================= 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 20.832 -16.822 -10.633 -99.200 -91.000 PHE 15 1.000 32.932 -24.252 -13.229 -99.200 -91.000 PHE 22 1.000 20.295 -35.780 -6.247 -99.200 -91.000 PHE 23 1.000 22.098 -28.926 -12.485 -99.200 -91.000 HIS 26 0.900 16.153 -26.459 -2.260 -99.200 -91.000 TRP 39 1.040 15.461 -18.647 -18.341 -99.200 -91.000 TRP6 39 1.020 14.860 -16.399 -18.736 -99.200 -91.000 HIS 61 0.900 18.384 -10.652 1.182 -99.200 -91.000 TRP 65 1.040 20.119 -16.462 0.395 -99.200 -91.000 TRP6 65 1.020 19.184 -15.691 2.419 -99.200 -91.000 HIS 75 0.900 33.199 -25.023 -2.550 -99.200 -91.000 PHE 81 1.000 25.883 -8.418 -10.094 -99.200 -91.000 TYR 92 0.840 9.914 -15.753 -19.222 -99.200 -91.000 PHE 95 1.000 7.477 -19.684 -9.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k7kA20 GLY 1 HA2 0.00 -0.07 0.19 -0.51 4.01 3.62 2k7kA20 GLY 1 HA3 0.00 -0.03 0.11 -0.51 4.01 3.59 2k7kA20 ALA 2 H 0.00 0.12 0.08 -0.55 8.40 8.05 2k7kA20 ALA 2 HA 0.00 0.22 0.99 -0.75 4.34 4.80 2k7kA20 ALA 2 HB3 0.00 -0.01 0.05 -0.04 1.41 1.41 2k7kA20 GLU 3 H 0.00 0.36 0.19 -0.55 8.60 8.61 2k7kA20 GLU 3 HA -0.00 0.03 0.51 -0.75 4.29 4.07 2k7kA20 GLU 3 HB2 -0.00 -0.11 0.04 -0.04 2.09 1.98 2k7kA20 GLU 3 HB3 -0.00 0.12 -0.15 -0.04 1.99 1.92 2k7kA20 GLU 3 HG2 0.00 0.17 -0.17 -0.04 2.34 2.30 2k7kA20 GLU 3 HG3 -0.00 -0.03 -0.15 -0.04 2.34 2.12 2k7kA20 GLY 4 H -0.00 0.08 0.09 -0.55 8.43 8.05 2k7kA20 GLY 4 HA2 -0.00 0.11 0.41 -0.51 4.01 4.02 2k7kA20 GLY 4 HA3 -0.01 -0.07 0.44 -0.51 4.01 3.86 2k7kA20 ASN 5 H -0.01 0.06 0.15 -0.55 8.53 8.19 2k7kA20 ASN 5 HA -0.01 -0.06 0.34 -0.75 4.76 4.29 2k7kA20 ASN 5 HB2 -0.00 -0.06 -0.19 -0.04 2.88 2.58 2k7kA20 ASN 5 HB3 -0.00 0.27 0.21 -0.04 2.79 3.23 2k7kA20 ASN 5 HD21 0.00 0.09 0.08 -0.04 7.03 7.16 2k7kA20 ASN 5 HD22 0.00 -0.03 0.06 -0.04 7.74 7.73 2k7kA20 THR 6 H -0.01 -0.06 -0.04 -0.55 8.28 7.63 2k7kA20 THR 6 HA 0.00 0.30 0.55 -0.75 4.39 4.48 2k7kA20 THR 6 HB -0.01 -0.22 0.25 -0.04 4.32 4.30 2k7kA20 THR 6 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 2k7kA20 LEU 7 H 0.00 0.52 0.24 -0.55 8.37 8.59 2k7kA20 LEU 7 HA 0.00 -0.06 0.08 -0.75 4.35 3.62 2k7kA20 LEU 7 HB2 0.01 0.26 -0.14 -0.04 1.64 1.73 2k7kA20 LEU 7 HB3 0.02 -0.03 -0.32 -0.04 1.64 1.26 2k7kA20 LEU 7 HG 0.02 -0.11 -0.08 -0.04 1.64 1.42 2k7kA20 LEU 7 HD13 0.01 -0.03 -0.14 -0.04 0.93 0.73 2k7kA20 LEU 7 HD23 0.01 0.04 -0.04 -0.04 0.89 0.85 2k7kA20 ILE 8 H -0.00 0.64 0.37 -0.55 8.25 8.70 2k7kA20 ILE 8 HA 0.01 0.14 1.10 -0.75 4.18 4.68 2k7kA20 ILE 8 HB -0.01 0.02 0.12 -0.04 1.89 1.98 2k7kA20 ILE 8 HG12 -0.03 -0.09 0.05 -0.04 1.49 1.39 2k7kA20 ILE 8 HG13 -0.03 0.10 0.07 -0.04 1.21 1.31 2k7kA20 ILE 8 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.63 2k7kA20 ILE 8 HD13 -0.07 -0.04 -0.10 -0.04 0.88 0.63 2k7kA20 SER 9 H 0.02 0.61 0.30 -0.55 8.46 8.84 2k7kA20 SER 9 HA 0.01 0.22 1.12 -0.75 4.49 5.09 2k7kA20 SER 9 HB2 0.04 0.00 0.11 -0.04 3.95 4.06 2k7kA20 SER 9 HB3 0.05 0.00 -0.00 -0.04 3.93 3.94 2k7kA20 VAL 10 H -0.01 0.56 0.34 -0.55 8.24 8.58 2k7kA20 VAL 10 HA 0.04 0.27 0.72 -0.75 4.13 4.41 2k7kA20 VAL 10 HB -0.05 -0.08 -0.18 -0.04 2.12 1.78 2k7kA20 VAL 10 HG13 -0.11 0.02 -0.05 -0.04 0.97 0.79 2k7kA20 VAL 10 HG23 0.05 0.07 0.03 -0.04 0.95 1.06 2k7kA20 ASP 11 H 0.08 0.43 0.27 -0.55 8.40 8.63 2k7kA20 ASP 11 HA -0.05 0.23 1.03 -0.75 4.63 5.09 2k7kA20 ASP 11 HB2 0.00 -0.03 0.01 -0.04 2.71 2.64 2k7kA20 ASP 11 HB3 -0.14 -0.04 0.03 -0.04 2.70 2.51 2k7kA20 TYR 12 H -0.24 0.19 0.29 -0.55 8.29 7.98 2k7kA20 TYR 12 HA 0.07 0.14 0.58 -0.75 4.56 4.59 2k7kA20 TYR 12 HB2 0.06 -0.02 -0.02 -0.04 3.06 3.04 2k7kA20 TYR 12 HB3 0.04 0.16 -0.18 -0.04 2.98 2.97 2k7kA20 TYR 12 HD2 -0.03 -0.00 -0.28 -0.04 7.15 6.80 2k7kA20 TYR 12 HE2 -0.07 -0.01 -0.19 -0.04 6.85 6.54 2k7kA20 GLU 13 H 0.14 0.43 0.23 -0.55 8.60 8.86 2k7kA20 GLU 13 HA 0.02 0.41 0.63 -0.75 4.29 4.59 2k7kA20 GLU 13 HB2 0.01 -0.13 -0.20 -0.04 2.09 1.72 2k7kA20 GLU 13 HB3 -0.04 -0.04 -0.28 -0.04 1.99 1.59 2k7kA20 GLU 13 HG2 0.02 0.09 0.08 -0.04 2.34 2.49 2k7kA20 GLU 13 HG3 0.01 0.02 -0.16 -0.04 2.34 2.17 2k7kA20 ILE 14 H 0.11 0.16 0.21 -0.55 8.25 8.17 2k7kA20 ILE 14 HA 0.10 0.42 1.11 -0.75 4.18 5.05 2k7kA20 ILE 14 HB 0.10 -0.06 0.11 -0.04 1.89 2.00 2k7kA20 ILE 14 HG12 0.08 0.19 -0.08 -0.04 1.49 1.64 2k7kA20 ILE 14 HG13 0.09 0.02 -0.08 -0.04 1.21 1.20 2k7kA20 ILE 14 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 2k7kA20 ILE 14 HD13 0.21 -0.06 -0.26 -0.04 0.88 0.73 2k7kA20 PHE 15 H 0.16 0.28 0.25 -0.55 8.34 8.48 2k7kA20 PHE 15 HA -0.02 0.18 0.89 -0.75 4.62 4.92 2k7kA20 PHE 15 HB2 -0.01 0.04 -0.03 -0.04 3.15 3.11 2k7kA20 PHE 15 HB3 -0.01 -0.03 0.01 -0.04 3.06 2.99 2k7kA20 PHE 15 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 2k7kA20 PHE 15 HE2 -0.02 0.02 -0.13 -0.04 7.38 7.21 2k7kA20 PHE 15 HZ -0.02 0.09 -0.03 -0.04 7.32 7.33 2k7kA20 GLY 16 H -1.22 0.23 0.11 -0.55 8.43 7.00 2k7kA20 GLY 16 HA2 -0.27 0.08 0.28 -0.51 4.01 3.59 2k7kA20 GLY 16 HA3 -0.09 0.16 0.86 -0.51 4.01 4.43 2k7kA20 LYS 17 H -0.02 0.20 0.02 -0.55 8.42 8.06 2k7kA20 LYS 17 HA -0.15 0.21 0.72 -0.75 4.32 4.34 2k7kA20 LYS 17 HB2 -0.07 -0.03 0.04 -0.04 1.87 1.77 2k7kA20 LYS 17 HB3 -0.03 -0.21 -0.05 -0.04 1.79 1.46 2k7kA20 LYS 17 HG2 -0.07 -0.01 0.02 -0.04 1.46 1.36 2k7kA20 LYS 17 HG3 -0.09 0.17 0.13 -0.04 1.46 1.63 2k7kA20 LYS 17 HD2 -0.11 0.00 0.00 -0.04 1.69 1.55 2k7kA20 LYS 17 HD3 -0.10 -0.04 -0.00 -0.04 1.68 1.50 2k7kA20 LYS 17 HE2 -0.07 -0.02 0.01 -0.04 2.99 2.86 2k7kA20 LYS 17 HE3 -0.08 0.09 0.02 -0.04 2.99 2.97 2k7kA20 VAL 18 H -0.18 0.02 -0.73 -0.55 8.24 6.80 2k7kA20 VAL 18 HA -0.10 0.10 0.42 -0.75 4.13 3.80 2k7kA20 VAL 18 HB -0.18 -0.04 -0.03 -0.04 2.12 1.83 2k7kA20 VAL 18 HG13 -0.02 -0.00 -0.21 -0.04 0.97 0.69 2k7kA20 VAL 18 HG23 -0.15 0.00 -0.15 -0.04 0.95 0.60 2k7kA20 GLN 19 H -0.23 0.03 -0.29 -0.55 8.47 7.43 2k7kA20 GLN 19 HA -0.40 0.12 0.64 -0.75 4.36 3.97 2k7kA20 GLN 19 HB2 -0.19 -0.00 0.08 -0.04 2.15 2.01 2k7kA20 GLN 19 HB3 -0.14 0.03 -0.02 -0.04 2.02 1.85 2k7kA20 GLN 19 HG2 -0.17 -0.00 0.13 -0.04 2.40 2.32 2k7kA20 GLN 19 HG3 -0.07 0.06 0.08 -0.04 2.39 2.41 2k7kA20 GLN 19 HE21 -0.06 0.02 -0.02 -0.04 6.97 6.86 2k7kA20 GLN 19 HE22 -0.04 -0.01 -0.02 -0.04 7.69 7.59 2k7kA20 GLY 20 H -0.09 0.13 0.16 -0.55 8.43 8.08 2k7kA20 GLY 20 HA2 -0.06 -0.01 0.34 -0.51 4.01 3.78 2k7kA20 GLY 20 HA3 -0.09 0.07 0.43 -0.51 4.01 3.91 2k7kA20 VAL 21 H -0.08 0.07 -0.36 -0.55 8.24 7.32 2k7kA20 VAL 21 HA -0.37 0.14 0.73 -0.75 4.13 3.88 2k7kA20 VAL 21 HB -0.11 -0.24 0.12 -0.04 2.12 1.85 2k7kA20 VAL 21 HG13 -0.11 0.11 -0.23 -0.04 0.97 0.70 2k7kA20 VAL 21 HG23 -0.03 0.05 -0.22 -0.04 0.95 0.70 2k7kA20 PHE 22 H -0.18 0.15 0.09 -0.55 8.34 7.85 2k7kA20 PHE 22 HA 0.13 0.13 0.69 -0.75 4.62 4.82 2k7kA20 PHE 22 HB2 0.04 -0.03 0.20 -0.04 3.15 3.32 2k7kA20 PHE 22 HB3 0.04 -0.00 0.05 -0.04 3.06 3.10 2k7kA20 PHE 22 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 2k7kA20 PHE 22 HE2 0.02 0.01 -0.01 -0.04 7.38 7.36 2k7kA20 PHE 22 HZ 0.01 0.01 -0.01 -0.04 7.32 7.30 2k7kA20 PHE 23 H 0.31 0.33 0.24 -0.55 8.34 8.67 2k7kA20 PHE 23 HA 0.11 0.05 0.84 -0.75 4.62 4.87 2k7kA20 PHE 23 HB2 0.07 -0.14 0.15 -0.04 3.15 3.19 2k7kA20 PHE 23 HB3 0.05 0.19 -0.19 -0.04 3.06 3.08 2k7kA20 PHE 23 HD2 0.05 0.05 0.00 -0.04 7.28 7.34 2k7kA20 PHE 23 HE2 0.04 -0.01 -0.01 -0.04 7.38 7.36 2k7kA20 PHE 23 HZ 0.04 -0.00 -0.01 -0.04 7.32 7.30 2k7kA20 ARG 24 H 0.21 0.18 0.16 -0.55 8.46 8.46 2k7kA20 ARG 24 HA 0.01 0.01 0.32 -0.75 4.34 3.93 2k7kA20 ARG 24 HB2 -0.59 0.01 -0.17 -0.04 1.90 1.12 2k7kA20 ARG 24 HB3 -0.45 0.25 0.12 -0.04 1.80 1.68 2k7kA20 ARG 24 HG2 -0.08 -0.02 0.17 -0.04 1.67 1.70 2k7kA20 ARG 24 HG3 -0.02 -0.08 0.09 -0.04 1.67 1.61 2k7kA20 ARG 24 HD2 -0.02 0.18 0.07 -0.04 3.22 3.41 2k7kA20 ARG 24 HD3 -0.04 -0.03 -0.08 -0.04 3.22 3.03 2k7kA20 LYS 25 H 0.07 -0.16 -0.47 -0.55 8.42 7.31 2k7kA20 LYS 25 HA 0.02 0.28 0.88 -0.75 4.32 4.74 2k7kA20 LYS 25 HB2 0.01 0.16 -0.17 -0.04 1.87 1.83 2k7kA20 LYS 25 HB3 0.07 -0.03 -0.11 -0.04 1.79 1.68 2k7kA20 LYS 25 HG2 0.05 -0.03 -0.16 -0.04 1.46 1.28 2k7kA20 LYS 25 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 2k7kA20 LYS 25 HD2 -0.01 0.04 -0.04 -0.04 1.69 1.64 2k7kA20 LYS 25 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 2k7kA20 LYS 25 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 2k7kA20 LYS 25 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.93 2k7kA20 HIS 26 H 0.17 0.02 0.08 -0.55 8.41 8.13 2k7kA20 HIS 26 HA 0.01 0.24 0.66 -0.75 4.63 4.78 2k7kA20 HIS 26 HB2 0.06 0.07 0.08 -0.04 3.26 3.44 2k7kA20 HIS 26 HB3 0.06 0.04 -0.01 -0.04 3.20 3.26 2k7kA20 HIS 26 HD2 0.06 0.01 -0.04 -0.04 6.97 6.96 2k7kA20 HIS 26 HE1 0.01 0.05 -0.01 -0.04 7.75 7.76 2k7kA20 THR 27 H 0.10 -0.02 -0.13 -0.55 8.28 7.68 2k7kA20 THR 27 HA 0.01 0.18 0.41 -0.75 4.39 4.24 2k7kA20 THR 27 HB 0.08 -0.03 -0.06 -0.04 4.32 4.27 2k7kA20 THR 27 HG23 0.11 0.05 -0.11 -0.04 1.22 1.23 2k7kA20 GLN 28 H -0.01 0.09 -0.59 -0.55 8.47 7.40 2k7kA20 GLN 28 HA -0.10 0.15 0.38 -0.75 4.36 4.03 2k7kA20 GLN 28 HB2 0.02 -0.01 -0.09 -0.04 2.15 2.03 2k7kA20 GLN 28 HB3 -0.01 0.14 -0.08 -0.04 2.02 2.03 2k7kA20 GLN 28 HG2 -0.04 0.05 -0.20 -0.04 2.40 2.17 2k7kA20 GLN 28 HG3 0.09 -0.03 -0.07 -0.04 2.39 2.33 2k7kA20 GLN 28 HE21 0.03 0.04 -0.06 -0.04 6.97 6.94 2k7kA20 GLN 28 HE22 0.06 0.01 0.00 -0.04 7.69 7.72 2k7kA20 ALA 29 H -0.14 0.04 -0.48 -0.55 8.40 7.27 2k7kA20 ALA 29 HA -0.22 0.23 0.75 -0.75 4.34 4.35 2k7kA20 ALA 29 HB3 -0.15 0.03 0.02 -0.04 1.41 1.27 2k7kA20 GLU 30 H -0.25 0.45 0.02 -0.55 8.60 8.27 2k7kA20 GLU 30 HA -0.21 0.16 0.62 -0.75 4.29 4.10 2k7kA20 GLU 30 HB2 -0.39 0.04 0.11 -0.04 2.09 1.80 2k7kA20 GLU 30 HB3 -0.12 -0.02 -0.05 -0.04 1.99 1.77 2k7kA20 GLU 30 HG2 -0.15 0.00 0.08 -0.04 2.34 2.24 2k7kA20 GLU 30 HG3 -0.09 0.00 0.00 -0.04 2.34 2.21 2k7kA20 GLY 31 H -0.18 0.07 -0.48 -0.55 8.43 7.29 2k7kA20 GLY 31 HA2 -0.16 0.09 0.49 -0.51 4.01 3.92 2k7kA20 GLY 31 HA3 -0.13 0.25 0.24 -0.51 4.01 3.87 2k7kA20 LYS 32 H -0.32 0.16 -0.41 -0.55 8.42 7.30 2k7kA20 LYS 32 HA -0.24 0.31 0.17 -0.75 4.32 3.81 2k7kA20 LYS 32 HB2 -0.38 0.00 -0.02 -0.04 1.87 1.43 2k7kA20 LYS 32 HB3 -0.86 0.12 0.04 -0.04 1.79 1.05 2k7kA20 LYS 32 HG2 -0.27 0.17 -0.12 -0.04 1.46 1.20 2k7kA20 LYS 32 HG3 -0.18 -0.00 -0.40 -0.04 1.46 0.84 2k7kA20 LYS 32 HD2 -0.11 -0.03 -0.04 -0.04 1.69 1.47 2k7kA20 LYS 32 HD3 -0.17 -0.03 -0.02 -0.04 1.68 1.42 2k7kA20 LYS 32 HE2 -0.14 -0.05 0.04 -0.04 2.99 2.80 2k7kA20 LYS 32 HE3 -0.40 0.14 0.18 -0.04 2.99 2.87 2k7kA20 LYS 33 H -0.21 0.12 -0.86 -0.55 8.42 6.92 2k7kA20 LYS 33 HA -0.13 0.03 0.25 -0.75 4.32 3.71 2k7kA20 LYS 33 HB2 -0.24 0.19 -0.06 -0.04 1.87 1.72 2k7kA20 LYS 33 HB3 -0.27 0.00 -0.13 -0.04 1.79 1.35 2k7kA20 LYS 33 HG2 -0.17 -0.02 0.01 -0.04 1.46 1.23 2k7kA20 LYS 33 HG3 -0.14 -0.02 -0.01 -0.04 1.46 1.25 2k7kA20 LYS 33 HD2 -0.13 -0.03 -0.01 -0.04 1.69 1.49 2k7kA20 LYS 33 HD3 -0.19 0.04 0.03 -0.04 1.68 1.52 2k7kA20 LYS 33 HE2 -0.43 0.04 -0.03 -0.04 2.99 2.53 2k7kA20 LYS 33 HE3 -0.22 -0.03 -0.02 -0.04 2.99 2.69 2k7kA20 LEU 34 H -0.17 0.52 -0.47 -0.55 8.37 7.71 2k7kA20 LEU 34 HA -0.10 0.13 0.79 -0.75 4.35 4.42 2k7kA20 LEU 34 HB2 -0.20 0.02 -0.02 -0.04 1.64 1.39 2k7kA20 LEU 34 HB3 -0.12 -0.04 0.11 -0.04 1.64 1.55 2k7kA20 LEU 34 HG -0.12 -0.10 -0.04 -0.04 1.64 1.33 2k7kA20 LEU 34 HD13 -0.07 0.00 0.13 -0.04 0.93 0.95 2k7kA20 LEU 34 HD23 -0.25 0.04 -0.35 -0.04 0.89 0.30 2k7kA20 GLY 35 H -0.10 0.28 -0.31 -0.55 8.43 7.75 2k7kA20 GLY 35 HA2 -0.03 0.24 0.79 -0.51 4.01 4.51 2k7kA20 GLY 35 HA3 -0.05 -0.01 0.23 -0.51 4.01 3.67 2k7kA20 LEU 36 H 0.02 0.21 0.03 -0.55 8.37 8.08 2k7kA20 LEU 36 HA 0.14 0.10 0.38 -0.75 4.35 4.20 2k7kA20 LEU 36 HB2 0.05 -0.03 0.07 -0.04 1.64 1.69 2k7kA20 LEU 36 HB3 0.08 0.01 -0.01 -0.04 1.64 1.68 2k7kA20 LEU 36 HG 0.02 0.06 0.04 -0.04 1.64 1.72 2k7kA20 LEU 36 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2k7kA20 LEU 36 HD23 0.06 0.01 0.03 -0.04 0.89 0.94 2k7kA20 VAL 37 H 0.09 0.16 -0.42 -0.55 8.24 7.51 2k7kA20 VAL 37 HA 0.20 0.08 0.57 -0.75 4.13 4.23 2k7kA20 VAL 37 HB 0.22 -0.06 -0.19 -0.04 2.12 2.04 2k7kA20 VAL 37 HG13 0.12 0.03 -0.65 -0.04 0.97 0.44 2k7kA20 VAL 37 HG23 0.13 -0.02 -0.13 -0.04 0.95 0.89 2k7kA20 GLY 38 H 0.09 0.23 0.09 -0.55 8.43 8.29 2k7kA20 GLY 38 HA2 -0.01 -0.01 0.26 -0.51 4.01 3.74 2k7kA20 GLY 38 HA3 -0.09 0.24 0.58 -0.51 4.01 4.23 2k7kA20 TRP 39 H -0.39 0.46 0.29 -0.55 7.97 7.79 2k7kA20 TRP 39 HA -0.03 0.11 0.49 -0.75 4.62 4.43 2k7kA20 TRP 39 HB2 -0.06 -0.01 0.24 -0.04 3.23 3.36 2k7kA20 TRP 39 HB3 -0.20 0.19 -0.01 -0.04 3.23 3.16 2k7kA20 TRP 39 HD1 -0.03 0.07 -0.37 -0.04 7.22 6.85 2k7kA20 TRP 39 HE1 -0.01 0.01 -0.12 -0.04 10.20 10.04 2k7kA20 TRP 39 HE3 -0.63 -0.01 -0.36 -0.04 7.59 6.55 2k7kA20 TRP 39 HZ2 0.03 0.02 -0.07 -0.04 7.44 7.38 2k7kA20 TRP 39 HZ3 -0.04 -0.02 -0.12 -0.04 7.13 6.91 2k7kA20 TRP 39 HH2 0.10 0.03 -0.08 -0.04 7.19 7.20 2k7kA20 VAL 40 H 0.21 0.14 0.29 -0.55 8.24 8.34 2k7kA20 VAL 40 HA -0.09 0.22 1.11 -0.75 4.13 4.61 2k7kA20 VAL 40 HB 0.06 -0.02 0.15 -0.04 2.12 2.28 2k7kA20 VAL 40 HG13 0.07 0.01 -0.07 -0.04 0.97 0.95 2k7kA20 VAL 40 HG23 0.04 -0.01 -0.20 -0.04 0.95 0.73 2k7kA20 GLN 41 H 0.00 0.68 0.40 -0.55 8.47 9.01 2k7kA20 GLN 41 HA 0.15 0.18 0.99 -0.75 4.36 4.93 2k7kA20 GLN 41 HB2 0.33 -0.08 -0.12 -0.04 2.15 2.23 2k7kA20 GLN 41 HB3 0.12 -0.00 -0.05 -0.04 2.02 2.05 2k7kA20 GLN 41 HG2 0.11 0.13 0.03 -0.04 2.40 2.63 2k7kA20 GLN 41 HG3 0.14 0.00 0.12 -0.04 2.39 2.62 2k7kA20 GLN 41 HE21 0.08 0.02 -0.00 -0.04 6.97 7.02 2k7kA20 GLN 41 HE22 0.07 -0.02 -0.03 -0.04 7.69 7.68 2k7kA20 ASN 42 H 0.12 0.16 0.20 -0.55 8.53 8.46 2k7kA20 ASN 42 HA 0.14 0.21 1.02 -0.75 4.76 5.38 2k7kA20 ASN 42 HB2 0.21 0.08 0.08 -0.04 2.88 3.21 2k7kA20 ASN 42 HB3 0.23 -0.01 0.03 -0.04 2.79 2.99 2k7kA20 ASN 42 HD21 0.10 -0.05 0.13 -0.04 7.03 7.17 2k7kA20 ASN 42 HD22 0.08 0.02 0.01 -0.04 7.74 7.81 2k7kA20 THR 43 H 0.08 0.44 0.19 -0.55 8.28 8.44 2k7kA20 THR 43 HA 0.05 0.22 0.87 -0.75 4.39 4.78 2k7kA20 THR 43 HB 0.01 -0.05 0.12 -0.04 4.32 4.36 2k7kA20 THR 43 HG23 0.02 0.02 -0.17 -0.04 1.22 1.05 2k7kA20 ASP 44 H 0.03 0.16 0.15 -0.55 8.40 8.20 2k7kA20 ASP 44 HA 0.04 0.15 0.37 -0.75 4.63 4.43 2k7kA20 ASP 44 HB2 0.02 0.00 0.14 -0.04 2.71 2.84 2k7kA20 ASP 44 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2k7kA20 ARG 45 H 0.01 -0.07 -0.26 -0.55 8.46 7.59 2k7kA20 ARG 45 HA 0.03 0.16 0.50 -0.75 4.34 4.28 2k7kA20 ARG 45 HB2 -0.06 -0.17 0.09 -0.04 1.90 1.72 2k7kA20 ARG 45 HB3 -0.10 0.06 0.02 -0.04 1.80 1.74 2k7kA20 ARG 45 HG2 -0.03 -0.08 0.01 -0.04 1.67 1.54 2k7kA20 ARG 45 HG3 -0.09 0.01 0.02 -0.04 1.67 1.57 2k7kA20 ARG 45 HD2 -0.06 0.02 -0.01 -0.04 3.22 3.13 2k7kA20 ARG 45 HD3 -0.09 0.02 0.01 -0.04 3.22 3.13 2k7kA20 GLY 46 H 0.08 -0.07 -0.10 -0.55 8.43 7.79 2k7kA20 GLY 46 HA2 0.06 0.11 0.28 -0.51 4.01 3.95 2k7kA20 GLY 46 HA3 0.20 0.15 0.68 -0.51 4.01 4.53 2k7kA20 THR 47 H 0.15 -0.07 0.06 -0.55 8.28 7.87 2k7kA20 THR 47 HA 0.24 0.28 0.41 -0.75 4.39 4.57 2k7kA20 THR 47 HB 0.05 -0.02 -0.11 -0.04 4.32 4.20 2k7kA20 THR 47 HG23 0.02 0.05 -0.23 -0.04 1.22 1.01 2k7kA20 VAL 48 H 0.08 0.25 0.22 -0.55 8.24 8.23 2k7kA20 VAL 48 HA 0.09 0.26 1.05 -0.75 4.13 4.77 2k7kA20 VAL 48 HB 0.10 -0.09 0.32 -0.04 2.12 2.40 2k7kA20 VAL 48 HG13 0.20 0.02 0.03 -0.04 0.97 1.17 2k7kA20 VAL 48 HG23 -0.00 0.05 -0.02 -0.04 0.95 0.93 2k7kA20 GLN 49 H 0.01 0.14 -0.03 -0.55 8.47 8.04 2k7kA20 GLN 49 HA -0.17 0.23 0.62 -0.75 4.36 4.29 2k7kA20 GLN 49 HB2 -0.08 -0.02 -0.04 -0.04 2.15 1.97 2k7kA20 GLN 49 HB3 -0.03 -0.08 -0.02 -0.04 2.02 1.85 2k7kA20 GLN 49 HG2 0.02 0.03 -0.20 -0.04 2.40 2.22 2k7kA20 GLN 49 HG3 0.00 -0.04 -0.15 -0.04 2.39 2.16 2k7kA20 GLN 49 HE21 0.07 0.06 -0.30 -0.04 6.97 6.76 2k7kA20 GLN 49 HE22 0.06 -0.01 -0.10 -0.04 7.69 7.59 2k7kA20 GLY 50 H -0.57 0.41 0.42 -0.55 8.43 8.14 2k7kA20 GLY 50 HA2 -0.49 0.02 0.84 -0.51 4.01 3.86 2k7kA20 GLY 50 HA3 -0.68 0.06 0.43 -0.51 4.01 3.31 2k7kA20 GLN 51 H -1.14 0.20 0.24 -0.55 8.47 7.22 2k7kA20 GLN 51 HA -0.37 0.10 0.74 -0.75 4.36 4.08 2k7kA20 GLN 51 HB2 -2.56 -0.04 0.13 -0.04 2.15 -0.36 2k7kA20 GLN 51 HB3 -0.72 0.03 -0.04 -0.04 2.02 1.26 2k7kA20 GLN 51 HG2 -0.26 -0.00 -0.08 -0.04 2.40 2.01 2k7kA20 GLN 51 HG3 -0.37 -0.02 -0.04 -0.04 2.39 1.92 2k7kA20 GLN 51 HE21 -0.09 0.04 -0.11 -0.04 6.97 6.77 2k7kA20 GLN 51 HE22 0.15 0.01 -0.09 -0.04 7.69 7.72 2k7kA20 LEU 52 H -0.13 0.51 0.34 -0.55 8.37 8.54 2k7kA20 LEU 52 HA -0.08 0.12 0.99 -0.75 4.35 4.62 2k7kA20 LEU 52 HB2 0.11 -0.00 -0.10 -0.04 1.64 1.60 2k7kA20 LEU 52 HB3 0.05 0.10 0.14 -0.04 1.64 1.89 2k7kA20 LEU 52 HG -0.05 -0.05 -0.32 -0.04 1.64 1.18 2k7kA20 LEU 52 HD13 -0.06 0.03 0.06 -0.04 0.93 0.93 2k7kA20 LEU 52 HD23 -0.13 -0.03 -0.07 -0.04 0.89 0.62 2k7kA20 GLN 53 H -0.02 0.33 0.29 -0.55 8.47 8.52 2k7kA20 GLN 53 HA 0.00 0.34 1.14 -0.75 4.36 5.09 2k7kA20 GLN 53 HB2 0.07 -0.04 -0.01 -0.04 2.15 2.13 2k7kA20 GLN 53 HB3 0.07 -0.04 0.06 -0.04 2.02 2.06 2k7kA20 GLN 53 HG2 0.08 -0.20 0.01 -0.04 2.40 2.25 2k7kA20 GLN 53 HG3 0.04 -0.02 0.08 -0.04 2.39 2.45 2k7kA20 GLN 53 HE21 0.06 0.05 -0.22 -0.04 6.97 6.82 2k7kA20 GLN 53 HE22 0.07 0.02 -0.16 -0.04 7.69 7.58 2k7kA20 GLY 54 H 0.01 0.36 0.30 -0.55 8.43 8.55 2k7kA20 GLY 54 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 2k7kA20 GLY 54 HA3 -0.01 0.23 0.72 -0.51 4.01 4.44 2k7kA20 PRO 55 HA -0.01 0.33 0.16 -0.51 4.44 4.40 2k7kA20 PRO 55 HB2 -0.02 -0.16 0.02 -0.04 2.28 2.08 2k7kA20 PRO 55 HB3 -0.01 0.05 -0.04 -0.04 2.02 1.98 2k7kA20 PRO 55 HG2 -0.03 -0.06 0.10 -0.04 2.03 2.01 2k7kA20 PRO 55 HG3 -0.02 0.13 0.07 -0.04 2.03 2.17 2k7kA20 PRO 55 HD2 -0.02 0.19 0.23 -0.04 3.68 4.04 2k7kA20 PRO 55 HD3 -0.01 0.17 0.15 -0.04 3.65 3.93 2k7kA20 ILE 56 H -0.02 0.52 0.26 -0.55 8.25 8.46 2k7kA20 ILE 56 HA -0.05 0.09 0.38 -0.75 4.18 3.85 2k7kA20 ILE 56 HB -0.02 0.13 0.15 -0.04 1.89 2.11 2k7kA20 ILE 56 HG12 -0.03 -0.01 -0.07 -0.04 1.49 1.34 2k7kA20 ILE 56 HG13 -0.05 0.01 0.05 -0.04 1.21 1.18 2k7kA20 ILE 56 HG23 -0.01 -0.05 0.02 -0.04 0.93 0.85 2k7kA20 ILE 56 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 2k7kA20 SER 57 H -0.03 0.01 -0.40 -0.55 8.46 7.50 2k7kA20 SER 57 HA -0.03 0.14 0.41 -0.75 4.49 4.26 2k7kA20 SER 57 HB2 -0.03 0.02 -0.02 -0.04 3.95 3.88 2k7kA20 SER 57 HB3 -0.04 0.08 0.08 -0.04 3.93 4.01 2k7kA20 LYS 58 H -0.04 0.37 -0.31 -0.55 8.42 7.88 2k7kA20 LYS 58 HA -0.05 0.20 0.85 -0.75 4.32 4.57 2k7kA20 LYS 58 HB2 -0.04 -0.01 0.13 -0.04 1.87 1.90 2k7kA20 LYS 58 HB3 -0.05 0.11 0.01 -0.04 1.79 1.81 2k7kA20 LYS 58 HG2 -0.05 0.03 0.03 -0.04 1.46 1.43 2k7kA20 LYS 58 HG3 -0.07 0.06 0.07 -0.04 1.46 1.48 2k7kA20 LYS 58 HD2 -0.07 0.09 -0.33 -0.04 1.69 1.34 2k7kA20 LYS 58 HD3 -0.04 -0.14 -0.12 -0.04 1.68 1.33 2k7kA20 LYS 58 HE2 -0.06 0.07 -0.01 -0.04 2.99 2.95 2k7kA20 LYS 58 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.83 2k7kA20 VAL 59 H -0.05 0.56 0.05 -0.55 8.24 8.25 2k7kA20 VAL 59 HA -0.09 0.12 0.41 -0.75 4.13 3.82 2k7kA20 VAL 59 HB -0.09 -0.04 -0.04 -0.04 2.12 1.91 2k7kA20 VAL 59 HG13 -0.16 -0.00 -0.09 -0.04 0.97 0.67 2k7kA20 VAL 59 HG23 -0.06 0.04 -0.32 -0.04 0.95 0.57 2k7kA20 ARG 60 H -0.04 0.33 -0.41 -0.55 8.46 7.79 2k7kA20 ARG 60 HA -0.07 0.05 0.42 -0.75 4.34 3.99 2k7kA20 ARG 60 HB2 -0.02 0.15 0.11 -0.04 1.90 2.09 2k7kA20 ARG 60 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 2k7kA20 ARG 60 HG2 0.02 -0.01 -0.04 -0.04 1.67 1.61 2k7kA20 ARG 60 HG3 0.03 -0.01 0.02 -0.04 1.67 1.67 2k7kA20 ARG 60 HD2 0.02 -0.00 -0.00 -0.04 3.22 3.19 2k7kA20 ARG 60 HD3 -0.04 -0.02 0.00 -0.04 3.22 3.12 2k7kA20 HIS 61 H 0.07 0.21 -0.57 -0.55 8.41 7.58 2k7kA20 HIS 61 HA 0.06 0.12 0.43 -0.75 4.63 4.48 2k7kA20 HIS 61 HB2 -0.04 0.06 0.10 -0.04 3.26 3.34 2k7kA20 HIS 61 HB3 -0.10 0.06 0.03 -0.04 3.20 3.15 2k7kA20 HIS 61 HD2 -0.29 0.01 -0.07 -0.04 6.97 6.59 2k7kA20 HIS 61 HE1 0.24 -0.00 -0.01 -0.04 7.75 7.93 2k7kA20 MET 62 H -0.02 0.36 -0.11 -0.55 8.47 8.16 2k7kA20 MET 62 HA -0.09 0.04 0.34 -0.75 4.52 4.05 2k7kA20 MET 62 HB2 -0.14 0.10 0.12 -0.04 2.15 2.20 2k7kA20 MET 62 HB3 -0.23 -0.00 -0.10 -0.04 2.03 1.66 2k7kA20 MET 62 HG2 -0.21 -0.01 -0.01 -0.04 2.63 2.35 2k7kA20 MET 62 HG3 -0.19 0.11 -0.05 -0.04 2.56 2.39 2k7kA20 MET 62 HE3 -0.26 0.01 -0.04 -0.04 2.10 1.77 2k7kA20 GLN 63 H -0.08 0.45 -0.24 -0.55 8.47 8.05 2k7kA20 GLN 63 HA 0.01 0.01 0.32 -0.75 4.36 3.94 2k7kA20 GLN 63 HB2 0.08 -0.05 0.04 -0.04 2.15 2.17 2k7kA20 GLN 63 HB3 -0.23 0.06 0.08 -0.04 2.02 1.89 2k7kA20 GLN 63 HG2 -0.07 0.00 0.07 -0.04 2.40 2.36 2k7kA20 GLN 63 HG3 0.02 0.10 -0.19 -0.04 2.39 2.28 2k7kA20 GLN 63 HE21 -0.42 0.10 -0.10 -0.04 6.97 6.51 2k7kA20 GLN 63 HE22 -0.31 -0.05 -0.06 -0.04 7.69 7.22 2k7kA20 GLU 64 H 0.04 0.26 -0.82 -0.55 8.60 7.52 2k7kA20 GLU 64 HA 0.03 0.13 0.82 -0.75 4.29 4.51 2k7kA20 GLU 64 HB2 0.04 -0.06 0.18 -0.04 2.09 2.20 2k7kA20 GLU 64 HB3 0.06 -0.01 0.02 -0.04 1.99 2.02 2k7kA20 GLU 64 HG2 0.09 0.14 0.20 -0.04 2.34 2.74 2k7kA20 GLU 64 HG3 0.07 -0.06 0.03 -0.04 2.34 2.33 2k7kA20 TRP 65 H 0.09 0.35 -0.32 -0.55 7.97 7.54 2k7kA20 TRP 65 HA -0.14 0.13 0.92 -0.75 4.62 4.77 2k7kA20 TRP 65 HB2 -0.40 0.16 -0.13 -0.04 3.23 2.82 2k7kA20 TRP 65 HB3 -0.21 -0.04 0.08 -0.04 3.23 3.02 2k7kA20 TRP 65 HD1 -0.10 0.02 -0.44 -0.04 7.22 6.66 2k7kA20 TRP 65 HE1 -0.05 -0.04 -0.07 -0.04 10.20 9.99 2k7kA20 TRP 65 HE3 -0.72 0.07 -0.04 -0.04 7.59 6.85 2k7kA20 TRP 65 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.33 2k7kA20 TRP 65 HZ3 0.06 -0.00 -0.02 -0.04 7.13 7.13 2k7kA20 TRP 65 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 2k7kA20 LEU 66 H 0.11 0.66 0.23 -0.55 8.37 8.82 2k7kA20 LEU 66 HA 0.14 0.07 0.37 -0.75 4.35 4.18 2k7kA20 LEU 66 HB2 -0.04 0.06 0.04 -0.04 1.64 1.66 2k7kA20 LEU 66 HB3 0.01 -0.01 -0.06 -0.04 1.64 1.54 2k7kA20 LEU 66 HG -0.10 0.00 -0.02 -0.04 1.64 1.48 2k7kA20 LEU 66 HD13 -0.58 -0.02 -0.12 -0.04 0.93 0.17 2k7kA20 LEU 66 HD23 0.04 -0.01 -0.08 -0.04 0.89 0.80 2k7kA20 GLU 67 H 0.01 0.03 -0.30 -0.55 8.60 7.81 2k7kA20 GLU 67 HA -0.01 0.08 0.48 -0.75 4.29 4.08 2k7kA20 GLU 67 HB2 -0.01 0.01 0.02 -0.04 2.09 2.07 2k7kA20 GLU 67 HB3 0.02 0.00 0.05 -0.04 1.99 2.03 2k7kA20 GLU 67 HG2 0.03 0.30 0.13 -0.04 2.34 2.75 2k7kA20 GLU 67 HG3 -0.02 -0.26 -0.15 -0.04 2.34 1.87 2k7kA20 THR 68 H -0.10 -0.07 -0.45 -0.55 8.28 7.11 2k7kA20 THR 68 HA -0.11 0.09 0.59 -0.75 4.39 4.21 2k7kA20 THR 68 HB -0.23 -0.03 -0.02 -0.04 4.32 4.00 2k7kA20 THR 68 HG23 -0.11 0.00 -0.07 -0.04 1.22 1.00 2k7kA20 ARG 69 H -0.34 0.36 0.09 -0.55 8.46 8.02 2k7kA20 ARG 69 HA -0.18 0.07 0.47 -0.75 4.34 3.95 2k7kA20 ARG 69 HB2 -0.59 0.19 0.11 -0.04 1.90 1.56 2k7kA20 ARG 69 HB3 -0.01 -0.12 0.04 -0.04 1.80 1.66 2k7kA20 ARG 69 HG2 -0.53 -0.00 -0.01 -0.04 1.67 1.08 2k7kA20 ARG 69 HG3 -1.05 -0.02 0.02 -0.04 1.67 0.58 2k7kA20 ARG 69 HD2 0.04 -0.04 -0.00 -0.04 3.22 3.18 2k7kA20 ARG 69 HD3 -0.09 0.02 0.04 -0.04 3.22 3.15 2k7kA20 GLY 70 H 0.01 0.05 0.06 -0.55 8.43 8.00 2k7kA20 GLY 70 HA2 0.08 -0.13 0.30 -0.51 4.01 3.75 2k7kA20 GLY 70 HA3 0.03 0.34 0.61 -0.51 4.01 4.48 2k7kA20 SER 71 H 0.07 0.06 0.09 -0.55 8.46 8.14 2k7kA20 SER 71 HA 0.02 0.08 0.36 -0.75 4.49 4.20 2k7kA20 SER 71 HB2 0.01 0.03 0.12 -0.04 3.95 4.07 2k7kA20 SER 71 HB3 0.06 -0.01 0.12 -0.04 3.93 4.06 2k7kA20 PRO 72 HA 0.02 0.18 0.42 -0.51 4.44 4.54 2k7kA20 PRO 72 HB2 0.01 0.04 -0.00 -0.04 2.28 2.28 2k7kA20 PRO 72 HB3 0.01 0.06 0.11 -0.04 2.02 2.16 2k7kA20 PRO 72 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 2k7kA20 PRO 72 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2k7kA20 PRO 72 HD2 0.01 0.04 0.22 -0.04 3.68 3.91 2k7kA20 PRO 72 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2k7kA20 LYS 73 H 0.02 0.08 -0.27 -0.55 8.42 7.69 2k7kA20 LYS 73 HA -0.01 0.21 0.78 -0.75 4.32 4.55 2k7kA20 LYS 73 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 2k7kA20 LYS 73 HB3 -0.04 0.09 0.16 -0.04 1.79 1.96 2k7kA20 LYS 73 HG2 -0.01 0.07 -0.08 -0.04 1.46 1.40 2k7kA20 LYS 73 HG3 0.02 -0.10 -0.09 -0.04 1.46 1.25 2k7kA20 LYS 73 HD2 0.05 -0.06 0.04 -0.04 1.69 1.68 2k7kA20 LYS 73 HD3 -0.02 0.05 0.03 -0.04 1.68 1.70 2k7kA20 LYS 73 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 2k7kA20 LYS 73 HE3 0.06 -0.02 -0.00 -0.04 2.99 2.98 2k7kA20 SER 74 H 0.03 0.34 -0.81 -0.55 8.46 7.48 2k7kA20 SER 74 HA -0.01 0.23 0.42 -0.75 4.49 4.37 2k7kA20 SER 74 HB2 0.04 0.00 0.01 -0.04 3.95 3.96 2k7kA20 SER 74 HB3 0.05 -0.02 -0.21 -0.04 3.93 3.70 2k7kA20 HIS 75 H 0.07 0.09 -0.24 -0.55 8.41 7.78 2k7kA20 HIS 75 HA -0.03 0.17 0.29 -0.75 4.63 4.31 2k7kA20 HIS 75 HB2 -0.06 0.08 0.08 -0.04 3.26 3.32 2k7kA20 HIS 75 HB3 -0.08 -0.29 0.04 -0.04 3.20 2.83 2k7kA20 HIS 75 HD2 -0.04 -0.07 -0.08 -0.04 6.97 6.73 2k7kA20 HIS 75 HE1 -0.02 0.04 -0.01 -0.04 7.75 7.71 2k7kA20 ILE 76 H -0.66 0.17 0.06 -0.55 8.25 7.28 2k7kA20 ILE 76 HA -0.07 0.20 0.94 -0.75 4.18 4.50 2k7kA20 ILE 76 HB -0.17 0.06 0.21 -0.04 1.89 1.95 2k7kA20 ILE 76 HG12 -0.02 -0.09 -0.06 -0.04 1.49 1.28 2k7kA20 ILE 76 HG13 -0.07 -0.02 -0.25 -0.04 1.21 0.83 2k7kA20 ILE 76 HG23 -0.03 -0.04 -0.05 -0.04 0.93 0.77 2k7kA20 ILE 76 HD13 -0.04 0.03 -0.02 -0.04 0.88 0.81 2k7kA20 ASP 77 H -0.03 0.64 0.05 -0.55 8.40 8.51 2k7kA20 ASP 77 HA -0.01 0.09 0.44 -0.75 4.63 4.40 2k7kA20 ASP 77 HB2 0.06 -0.07 -0.04 -0.04 2.71 2.62 2k7kA20 ASP 77 HB3 0.16 -0.09 -0.17 -0.04 2.70 2.56 2k7kA20 LYS 78 H 0.08 0.07 -0.07 -0.55 8.42 7.95 2k7kA20 LYS 78 HA 0.02 0.21 0.75 -0.75 4.32 4.55 2k7kA20 LYS 78 HB2 0.06 0.07 -0.17 -0.04 1.87 1.79 2k7kA20 LYS 78 HB3 0.09 -0.12 0.09 -0.04 1.79 1.81 2k7kA20 LYS 78 HG2 -0.02 -0.05 -0.07 -0.04 1.46 1.29 2k7kA20 LYS 78 HG3 0.01 0.02 -0.30 -0.04 1.46 1.15 2k7kA20 LYS 78 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 2k7kA20 LYS 78 HD3 0.00 0.09 0.06 -0.04 1.68 1.79 2k7kA20 LYS 78 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.96 2k7kA20 LYS 78 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2k7kA20 ALA 79 H 0.01 0.27 0.04 -0.55 8.40 8.17 2k7kA20 ALA 79 HA 0.06 0.24 1.06 -0.75 4.34 4.95 2k7kA20 ALA 79 HB3 0.03 0.03 0.02 -0.04 1.41 1.44 2k7kA20 ASN 80 H 0.06 0.38 0.22 -0.55 8.53 8.65 2k7kA20 ASN 80 HA -0.01 0.14 0.69 -0.75 4.76 4.82 2k7kA20 ASN 80 HB2 -0.06 0.02 -0.26 -0.04 2.88 2.55 2k7kA20 ASN 80 HB3 -0.07 -0.02 -0.05 -0.04 2.79 2.60 2k7kA20 ASN 80 HD21 -0.13 0.11 0.15 -0.04 7.03 7.12 2k7kA20 ASN 80 HD22 -0.30 -0.02 0.08 -0.04 7.74 7.46 2k7kA20 PHE 81 H -0.43 0.14 0.18 -0.55 8.34 7.68 2k7kA20 PHE 81 HA 0.06 0.16 0.89 -0.75 4.62 4.98 2k7kA20 PHE 81 HB2 0.05 0.07 0.25 -0.04 3.15 3.47 2k7kA20 PHE 81 HB3 0.06 0.01 0.10 -0.04 3.06 3.18 2k7kA20 PHE 81 HD2 0.02 -0.02 -0.08 -0.04 7.28 7.16 2k7kA20 PHE 81 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 2k7kA20 PHE 81 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 2k7kA20 ASN 82 H 0.30 0.34 0.20 -0.55 8.53 8.83 2k7kA20 ASN 82 HA 0.11 0.08 0.43 -0.75 4.76 4.62 2k7kA20 ASN 82 HB2 0.03 -0.07 0.10 -0.04 2.88 2.90 2k7kA20 ASN 82 HB3 -0.02 0.20 0.13 -0.04 2.79 3.06 2k7kA20 ASN 82 HD21 0.04 0.04 -0.36 -0.04 7.03 6.71 2k7kA20 ASN 82 HD22 0.02 -0.02 -0.18 -0.04 7.74 7.52 2k7kA20 ASN 83 H 0.07 0.18 0.17 -0.55 8.53 8.39 2k7kA20 ASN 83 HA 0.06 0.06 0.35 -0.75 4.76 4.47 2k7kA20 ASN 83 HB2 0.06 0.10 0.07 -0.04 2.88 3.06 2k7kA20 ASN 83 HB3 0.05 0.04 0.18 -0.04 2.79 3.02 2k7kA20 ASN 83 HD21 0.04 0.05 0.06 -0.04 7.03 7.14 2k7kA20 ASN 83 HD22 0.03 0.01 -0.02 -0.04 7.74 7.72 2k7kA20 GLU 84 H 0.12 -0.07 -0.16 -0.55 8.60 7.95 2k7kA20 GLU 84 HA 0.05 0.29 0.60 -0.75 4.29 4.47 2k7kA20 GLU 84 HB2 0.21 -0.06 0.00 -0.04 2.09 2.21 2k7kA20 GLU 84 HB3 0.12 -0.03 0.04 -0.04 1.99 2.09 2k7kA20 GLU 84 HG2 0.03 0.00 -0.16 -0.04 2.34 2.16 2k7kA20 GLU 84 HG3 -0.02 0.03 -0.04 -0.04 2.34 2.26 2k7kA20 LYS 85 H 0.03 0.29 0.34 -0.55 8.42 8.52 2k7kA20 LYS 85 HA 0.03 0.08 0.58 -0.75 4.32 4.26 2k7kA20 LYS 85 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 2k7kA20 LYS 85 HB3 0.04 0.10 -0.10 -0.04 1.79 1.78 2k7kA20 LYS 85 HG2 0.04 0.34 0.04 -0.04 1.46 1.85 2k7kA20 LYS 85 HG3 0.04 -0.13 -0.11 -0.04 1.46 1.22 2k7kA20 LYS 85 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 2k7kA20 LYS 85 HD3 0.04 -0.00 -0.04 -0.04 1.68 1.63 2k7kA20 LYS 85 HE2 0.04 -0.06 -0.04 -0.04 2.99 2.89 2k7kA20 LYS 85 HE3 0.04 0.03 -0.17 -0.04 2.99 2.86 2k7kA20 VAL 86 H 0.02 0.17 0.21 -0.55 8.24 8.10 2k7kA20 VAL 86 HA 0.01 0.24 1.14 -0.75 4.13 4.77 2k7kA20 VAL 86 HB 0.01 0.13 0.08 -0.04 2.12 2.29 2k7kA20 VAL 86 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 2k7kA20 VAL 86 HG23 0.01 -0.01 0.03 -0.04 0.95 0.94 2k7kA20 ILE 87 H 0.02 0.78 0.29 -0.55 8.25 8.79 2k7kA20 ILE 87 HA 0.02 0.15 0.74 -0.75 4.18 4.33 2k7kA20 ILE 87 HB 0.03 -0.14 0.14 -0.04 1.89 1.87 2k7kA20 ILE 87 HG12 0.02 0.01 -0.47 -0.04 1.49 1.01 2k7kA20 ILE 87 HG13 0.04 0.20 -0.21 -0.04 1.21 1.20 2k7kA20 ILE 87 HG23 0.03 -0.02 -0.34 -0.04 0.93 0.56 2k7kA20 ILE 87 HD13 0.03 -0.07 -0.53 -0.04 0.88 0.27 2k7kA20 LEU 88 H 0.02 0.11 0.15 -0.55 8.37 8.10 2k7kA20 LEU 88 HA 0.01 0.16 0.65 -0.75 4.35 4.41 2k7kA20 LEU 88 HB2 0.01 -0.04 0.20 -0.04 1.64 1.77 2k7kA20 LEU 88 HB3 0.01 0.04 0.01 -0.04 1.64 1.66 2k7kA20 LEU 88 HG 0.01 0.00 0.04 -0.04 1.64 1.65 2k7kA20 LEU 88 HD13 0.01 0.02 0.05 -0.04 0.93 0.96 2k7kA20 LEU 88 HD23 0.01 0.00 -0.05 -0.04 0.89 0.82 2k7kA20 LYS 89 H 0.02 0.13 0.12 -0.55 8.42 8.14 2k7kA20 LYS 89 HA 0.02 0.13 0.58 -0.75 4.32 4.30 2k7kA20 LYS 89 HB2 0.02 0.04 -0.03 -0.04 1.87 1.86 2k7kA20 LYS 89 HB3 0.02 -0.11 0.15 -0.04 1.79 1.81 2k7kA20 LYS 89 HG2 0.01 0.21 0.08 -0.04 1.46 1.72 2k7kA20 LYS 89 HG3 0.01 -0.08 -0.40 -0.04 1.46 0.95 2k7kA20 LYS 89 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.64 2k7kA20 LYS 89 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 2k7kA20 LYS 89 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 2k7kA20 LYS 89 HE3 0.01 -0.01 -0.04 -0.04 2.99 2.90 2k7kA20 LEU 90 H 0.04 0.11 0.09 -0.55 8.37 8.05 2k7kA20 LEU 90 HA 0.07 0.01 0.32 -0.75 4.35 4.00 2k7kA20 LEU 90 HB2 0.07 0.15 -0.03 -0.04 1.64 1.78 2k7kA20 LEU 90 HB3 0.10 -0.12 0.04 -0.04 1.64 1.62 2k7kA20 LEU 90 HG 0.04 -0.05 0.05 -0.04 1.64 1.64 2k7kA20 LEU 90 HD13 0.05 0.03 -0.06 -0.04 0.93 0.91 2k7kA20 LEU 90 HD23 0.05 -0.02 -0.12 -0.04 0.89 0.76 2k7kA20 ASP 91 H 0.15 -0.03 0.14 -0.55 8.40 8.11 2k7kA20 ASP 91 HA 0.05 0.25 0.86 -0.75 4.63 5.03 2k7kA20 ASP 91 HB2 0.07 0.02 0.02 -0.04 2.71 2.79 2k7kA20 ASP 91 HB3 0.11 0.03 -0.02 -0.04 2.70 2.79 2k7kA20 TYR 92 H 0.29 -0.13 0.05 -0.55 8.29 7.95 2k7kA20 TYR 92 HA 0.04 0.23 0.67 -0.75 4.56 4.74 2k7kA20 TYR 92 HB2 0.16 -0.07 -0.03 -0.04 3.06 3.09 2k7kA20 TYR 92 HB3 0.09 -0.07 0.03 -0.04 2.98 2.99 2k7kA20 TYR 92 HD2 0.15 -0.05 -0.01 -0.04 7.15 7.20 2k7kA20 TYR 92 HE2 -0.18 0.01 -0.04 -0.04 6.85 6.60 2k7kA20 SER 93 H 0.21 0.08 0.17 -0.55 8.46 8.37 2k7kA20 SER 93 HA 0.05 0.23 0.87 -0.75 4.49 4.88 2k7kA20 SER 93 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 2k7kA20 SER 93 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 2k7kA20 ASP 94 H 0.17 -0.02 0.17 -0.55 8.40 8.18 2k7kA20 ASP 94 HA -0.09 0.19 0.58 -0.75 4.63 4.55 2k7kA20 ASP 94 HB2 -0.14 0.15 0.00 -0.04 2.71 2.69 2k7kA20 ASP 94 HB3 -0.10 -0.08 -0.04 -0.04 2.70 2.44 2k7kA20 PHE 95 H -0.35 0.29 0.24 -0.55 8.34 7.97 2k7kA20 PHE 95 HA 0.02 -0.09 0.57 -0.75 4.62 4.36 2k7kA20 PHE 95 HB2 0.01 -0.04 -0.06 -0.04 3.15 3.02 2k7kA20 PHE 95 HB3 0.01 0.08 -0.06 -0.04 3.06 3.05 2k7kA20 PHE 95 HD2 0.01 0.12 -0.11 -0.04 7.28 7.26 2k7kA20 PHE 95 HE2 -0.00 -0.01 0.02 -0.04 7.38 7.35 2k7kA20 PHE 95 HZ -0.00 -0.02 0.03 -0.04 7.32 7.28 2k7kA20 GLN 96 H 0.20 0.41 0.26 -0.55 8.47 8.80 2k7kA20 GLN 96 HA 0.17 0.02 0.55 -0.75 4.36 4.35 2k7kA20 GLN 96 HB2 0.07 0.02 -0.11 -0.04 2.15 2.09 2k7kA20 GLN 96 HB3 0.07 0.03 -0.03 -0.04 2.02 2.05 2k7kA20 GLN 96 HG2 0.04 -0.05 0.22 -0.04 2.40 2.56 2k7kA20 GLN 96 HG3 -0.01 0.14 -0.08 -0.04 2.39 2.40 2k7kA20 GLN 96 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 2k7kA20 GLN 96 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 2k7kA20 ILE 97 H 0.10 0.15 0.18 -0.55 8.25 8.13 2k7kA20 ILE 97 HA 0.13 -0.07 0.78 -0.75 4.18 4.26 2k7kA20 ILE 97 HB 0.05 0.01 0.12 -0.04 1.89 2.03 2k7kA20 ILE 97 HG12 0.06 -0.07 0.00 -0.04 1.49 1.44 2k7kA20 ILE 97 HG13 0.09 -0.08 0.02 -0.04 1.21 1.20 2k7kA20 ILE 97 HG23 0.03 0.03 -0.01 -0.04 0.93 0.94 2k7kA20 ILE 97 HD13 0.03 0.01 0.07 -0.04 0.88 0.95 2k7kA20 VAL 98 H 0.12 0.26 0.35 -0.55 8.24 8.43 2k7kA20 VAL 98 HA 0.03 0.15 0.96 -0.75 4.13 4.52 2k7kA20 VAL 98 HB 0.13 0.12 0.17 -0.04 2.12 2.51 2k7kA20 VAL 98 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.86 2k7kA20 VAL 98 HG23 -0.04 0.02 -0.08 -0.04 0.95 0.80 2k7kA20 LYS 99 H 0.02 0.18 0.09 -0.55 8.42 8.15 2k7kA20 LYS 99 HA 0.01 0.14 0.31 -0.75 4.32 4.03 2k7kA20 LYS 99 HB2 0.01 0.03 0.08 -0.04 1.87 1.96 2k7kA20 LYS 99 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 2k7kA20 LYS 99 HG2 0.01 -0.04 0.11 -0.04 1.46 1.50 2k7kA20 LYS 99 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2k7kA20 LYS 99 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 2k7kA20 LYS 99 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 2k7kA20 LYS 99 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.98 2k7kA20 LYS 99 HE3 0.00 0.00 0.02 -0.04 2.99 2.98