============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 3 0.900 22.120 20.807 -3.629 -99.200 -91.000 HIS 4 0.900 15.879 18.131 -4.813 -99.200 -91.000 HIS 5 0.900 19.766 12.819 -10.369 -99.200 -91.000 HIS 6 0.900 18.168 10.013 -2.291 -99.200 -91.000 HIS 7 0.900 12.583 11.038 -7.122 -99.200 -91.000 HIS 8 0.900 12.601 14.635 0.489 -99.200 -91.000 HIS 10 0.900 11.608 6.847 1.963 -99.200 -91.000 PHE 13 1.000 0.650 1.840 1.148 -99.200 -91.000 PHE 23 1.000 6.265 -5.187 2.121 -99.200 -91.000 TYR 29 0.840 4.591 12.622 -1.368 -99.200 -91.000 HIS 45 0.900 2.559 -15.019 -2.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kk8A19 MET 1 HA 0.06 -0.06 0.22 -0.75 4.52 3.99 2kk8A19 MET 1 HB2 0.04 -0.02 0.06 -0.04 2.15 2.19 2kk8A19 MET 1 HB3 0.02 -0.02 0.04 -0.04 2.03 2.02 2kk8A19 MET 1 HG2 0.00 -0.03 -0.03 -0.04 2.63 2.54 2kk8A19 MET 1 HG3 -0.02 0.05 -0.22 -0.04 2.56 2.33 2kk8A19 MET 1 HE3 0.12 -0.02 0.03 -0.04 2.10 2.19 2kk8A19 GLY 2 H 0.07 0.19 -0.04 -0.55 8.43 8.11 2kk8A19 GLY 2 HA2 0.04 0.19 0.57 -0.51 4.01 4.31 2kk8A19 GLY 2 HA3 0.11 -0.06 0.35 -0.51 4.01 3.91 2kk8A19 HIS 3 H 0.32 0.17 0.12 -0.55 8.41 8.48 2kk8A19 HIS 3 HA 0.02 0.14 0.43 -0.75 4.63 4.46 2kk8A19 HIS 3 HB2 0.02 0.02 0.11 -0.04 3.26 3.38 2kk8A19 HIS 3 HB3 0.01 0.02 0.12 -0.04 3.20 3.31 2kk8A19 HIS 3 HD2 0.03 -0.03 0.08 -0.04 6.97 7.01 2kk8A19 HIS 3 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2kk8A19 HIS 4 H -0.12 0.02 -0.30 -0.55 8.41 7.47 2kk8A19 HIS 4 HA -0.22 0.10 0.80 -0.75 4.63 4.55 2kk8A19 HIS 4 HB2 -0.40 0.01 0.06 -0.04 3.26 2.89 2kk8A19 HIS 4 HB3 -0.16 -0.01 0.15 -0.04 3.20 3.14 2kk8A19 HIS 4 HD2 -0.07 0.00 -0.08 -0.04 6.97 6.78 2kk8A19 HIS 4 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.62 2kk8A19 HIS 5 H -0.11 0.17 0.14 -0.55 8.41 8.08 2kk8A19 HIS 5 HA -0.15 0.18 0.76 -0.75 4.63 4.66 2kk8A19 HIS 5 HB2 -0.04 0.16 -0.21 -0.04 3.26 3.13 2kk8A19 HIS 5 HB3 -0.05 0.01 -0.04 -0.04 3.20 3.07 2kk8A19 HIS 5 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.84 2kk8A19 HIS 5 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.70 2kk8A19 HIS 6 H -0.20 -0.04 0.17 -0.55 8.41 7.80 2kk8A19 HIS 6 HA -0.23 0.16 0.78 -0.75 4.63 4.58 2kk8A19 HIS 6 HB2 -0.09 0.02 0.05 -0.04 3.26 3.21 2kk8A19 HIS 6 HB3 -0.15 -0.01 0.10 -0.04 3.20 3.10 2kk8A19 HIS 6 HD2 -0.05 -0.01 0.05 -0.04 6.97 6.92 2kk8A19 HIS 6 HE1 -0.05 -0.03 0.01 -0.04 7.75 7.64 2kk8A19 HIS 7 H -0.49 0.18 0.18 -0.55 8.41 7.73 2kk8A19 HIS 7 HA -0.12 0.11 0.73 -0.75 4.63 4.59 2kk8A19 HIS 7 HB2 -0.25 0.06 0.16 -0.04 3.26 3.19 2kk8A19 HIS 7 HB3 -0.11 -0.15 -0.01 -0.04 3.20 2.89 2kk8A19 HIS 7 HD2 -0.03 -0.03 0.02 -0.04 6.97 6.89 2kk8A19 HIS 7 HE1 -0.06 0.04 -0.01 -0.04 7.75 7.67 2kk8A19 HIS 8 H 0.29 0.19 0.18 -0.55 8.41 8.51 2kk8A19 HIS 8 HA 0.00 0.23 0.80 -0.75 4.63 4.91 2kk8A19 HIS 8 HB2 0.12 0.04 0.16 -0.04 3.26 3.55 2kk8A19 HIS 8 HB3 0.07 0.04 -0.11 -0.04 3.20 3.17 2kk8A19 HIS 8 HD2 0.09 0.02 0.02 -0.04 6.97 7.06 2kk8A19 HIS 8 HE1 0.06 0.00 -0.03 -0.04 7.75 7.74 2kk8A19 SER 9 H 0.08 0.04 -0.01 -0.55 8.46 8.02 2kk8A19 SER 9 HA -0.05 0.25 0.43 -0.75 4.49 4.36 2kk8A19 SER 9 HB2 0.06 -0.07 0.10 -0.04 3.95 4.00 2kk8A19 SER 9 HB3 0.12 0.01 0.20 -0.04 3.93 4.22 2kk8A19 HIS 10 H 0.32 0.05 -0.67 -0.55 8.41 7.56 2kk8A19 HIS 10 HA -0.01 -0.01 0.26 -0.75 4.63 4.12 2kk8A19 HIS 10 HB2 -0.01 0.03 -0.18 -0.04 3.26 3.06 2kk8A19 HIS 10 HB3 -0.01 -0.04 -0.08 -0.04 3.20 3.03 2kk8A19 HIS 10 HD2 0.02 0.07 -0.21 -0.04 6.97 6.81 2kk8A19 HIS 10 HE1 0.02 0.01 -0.02 -0.04 7.75 7.71 2kk8A19 MET 11 H -0.03 0.65 0.32 -0.55 8.47 8.86 2kk8A19 MET 11 HA -0.16 0.13 0.92 -0.75 4.52 4.65 2kk8A19 MET 11 HB2 -0.17 0.07 0.23 -0.04 2.15 2.24 2kk8A19 MET 11 HB3 -0.12 0.05 -0.00 -0.04 2.03 1.92 2kk8A19 MET 11 HG2 -0.31 0.06 -0.11 -0.04 2.63 2.23 2kk8A19 MET 11 HG3 -0.70 -0.04 0.00 -0.04 2.56 1.78 2kk8A19 MET 11 HE3 -0.08 -0.01 0.01 -0.04 2.10 1.98 2kk8A19 LYS 12 H -0.14 0.22 0.05 -0.55 8.42 7.99 2kk8A19 LYS 12 HA -0.09 0.36 0.83 -0.75 4.32 4.66 2kk8A19 LYS 12 HB2 -0.12 -0.01 0.10 -0.04 1.87 1.80 2kk8A19 LYS 12 HB3 -0.16 -0.00 -0.21 -0.04 1.79 1.38 2kk8A19 LYS 12 HG2 -0.07 -0.04 -0.27 -0.04 1.46 1.04 2kk8A19 LYS 12 HG3 -0.17 0.02 -0.22 -0.04 1.46 1.06 2kk8A19 LYS 12 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 2kk8A19 LYS 12 HD3 -0.06 0.00 -0.06 -0.04 1.68 1.52 2kk8A19 LYS 12 HE2 -0.16 -0.03 -0.14 -0.04 2.99 2.61 2kk8A19 LYS 12 HE3 -0.15 0.06 -0.15 -0.04 2.99 2.70 2kk8A19 PHE 13 H -0.06 0.59 0.18 -0.55 8.34 8.48 2kk8A19 PHE 13 HA -0.07 0.15 0.93 -0.75 4.62 4.88 2kk8A19 PHE 13 HB2 -0.05 0.10 -0.07 -0.04 3.15 3.09 2kk8A19 PHE 13 HB3 -0.07 -0.01 -0.23 -0.04 3.06 2.71 2kk8A19 PHE 13 HD2 -0.04 0.09 -0.14 -0.04 7.28 7.15 2kk8A19 PHE 13 HE2 -0.01 -0.04 -0.11 -0.04 7.38 7.17 2kk8A19 PHE 13 HZ 0.01 -0.05 -0.09 -0.04 7.32 7.14 2kk8A19 LEU 14 H 0.04 0.26 0.17 -0.55 8.37 8.29 2kk8A19 LEU 14 HA -0.14 0.05 0.56 -0.75 4.35 4.07 2kk8A19 LEU 14 HB2 -0.05 -0.00 0.06 -0.04 1.64 1.61 2kk8A19 LEU 14 HB3 0.00 0.05 0.18 -0.04 1.64 1.82 2kk8A19 LEU 14 HG -0.01 0.01 -0.35 -0.04 1.64 1.24 2kk8A19 LEU 14 HD13 -0.07 0.01 -0.26 -0.04 0.93 0.57 2kk8A19 LEU 14 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.77 2kk8A19 VAL 15 H -0.10 0.77 0.46 -0.55 8.24 8.82 2kk8A19 VAL 15 HA 0.09 0.21 0.80 -0.75 4.13 4.48 2kk8A19 VAL 15 HB 0.05 -0.03 0.22 -0.04 2.12 2.31 2kk8A19 VAL 15 HG13 0.10 -0.02 -0.19 -0.04 0.97 0.81 2kk8A19 VAL 15 HG23 -0.13 0.02 0.00 -0.04 0.95 0.81 2kk8A19 GLU 16 H 0.05 0.53 0.25 -0.55 8.60 8.88 2kk8A19 GLU 16 HA 0.03 0.14 0.98 -0.75 4.29 4.69 2kk8A19 GLU 16 HB2 0.02 0.04 -0.01 -0.04 2.09 2.10 2kk8A19 GLU 16 HB3 0.03 -0.03 0.18 -0.04 1.99 2.13 2kk8A19 GLU 16 HG2 0.02 0.01 -0.30 -0.04 2.34 2.03 2kk8A19 GLU 16 HG3 0.02 -0.00 -0.03 -0.04 2.34 2.28 2kk8A19 ASN 17 H 0.04 0.37 -0.19 -0.55 8.53 8.20 2kk8A19 ASN 17 HA 0.03 0.11 0.95 -0.75 4.76 5.10 2kk8A19 ASN 17 HB2 0.03 0.05 0.01 -0.04 2.88 2.93 2kk8A19 ASN 17 HB3 0.02 0.00 0.11 -0.04 2.79 2.88 2kk8A19 ASN 17 HD21 0.02 -0.00 0.03 -0.04 7.03 7.03 2kk8A19 ASN 17 HD22 0.02 0.12 -0.14 -0.04 7.74 7.69 2kk8A19 LEU 18 H 0.02 0.41 0.23 -0.55 8.37 8.49 2kk8A19 LEU 18 HA 0.01 0.10 0.25 -0.75 4.35 3.95 2kk8A19 LEU 18 HB2 0.01 0.02 0.12 -0.04 1.64 1.75 2kk8A19 LEU 18 HB3 0.01 -0.02 0.15 -0.04 1.64 1.73 2kk8A19 LEU 18 HG 0.01 0.03 -0.05 -0.04 1.64 1.58 2kk8A19 LEU 18 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 2kk8A19 LEU 18 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2kk8A19 ASN 19 H 0.01 0.01 -0.23 -0.55 8.53 7.77 2kk8A19 ASN 19 HA 0.00 0.19 0.71 -0.75 4.76 4.90 2kk8A19 ASN 19 HB2 0.01 -0.06 0.03 -0.04 2.88 2.81 2kk8A19 ASN 19 HB3 0.01 -0.01 -0.02 -0.04 2.79 2.73 2kk8A19 ASN 19 HD21 0.00 -0.02 0.03 -0.04 7.03 6.99 2kk8A19 ASN 19 HD22 -0.00 -0.00 0.03 -0.04 7.74 7.73 2kk8A19 GLY 20 H 0.01 0.08 -0.62 -0.55 8.43 7.35 2kk8A19 GLY 20 HA2 -0.01 0.25 0.87 -0.51 4.01 4.61 2kk8A19 GLY 20 HA3 0.00 -0.08 0.31 -0.51 4.01 3.74 2kk8A19 SER 21 H 0.01 0.14 0.18 -0.55 8.46 8.25 2kk8A19 SER 21 HA 0.02 0.22 0.94 -0.75 4.49 4.91 2kk8A19 SER 21 HB2 0.02 -0.01 -0.06 -0.04 3.95 3.86 2kk8A19 SER 21 HB3 0.03 0.02 0.06 -0.04 3.93 4.00 2kk8A19 SER 22 H 0.03 0.15 0.17 -0.55 8.46 8.27 2kk8A19 SER 22 HA 0.05 0.32 0.99 -0.75 4.49 5.10 2kk8A19 SER 22 HB2 0.02 -0.03 0.14 -0.04 3.95 4.04 2kk8A19 SER 22 HB3 0.02 -0.03 0.15 -0.04 3.93 4.03 2kk8A19 PHE 23 H 0.09 0.66 0.41 -0.55 8.34 8.94 2kk8A19 PHE 23 HA -0.05 0.15 0.89 -0.75 4.62 4.86 2kk8A19 PHE 23 HB2 -0.04 0.06 -0.27 -0.04 3.15 2.86 2kk8A19 PHE 23 HB3 -0.07 -0.02 0.01 -0.04 3.06 2.94 2kk8A19 PHE 23 HD2 -0.08 -0.01 -0.15 -0.04 7.28 6.99 2kk8A19 PHE 23 HE2 -0.06 -0.06 -0.07 -0.04 7.38 7.16 2kk8A19 PHE 23 HZ -0.04 -0.03 -0.02 -0.04 7.32 7.19 2kk8A19 GLU 24 H -0.75 0.19 0.08 -0.55 8.60 7.57 2kk8A19 GLU 24 HA -0.37 0.17 0.69 -0.75 4.29 4.03 2kk8A19 GLU 24 HB2 -0.44 -0.01 0.13 -0.04 2.09 1.73 2kk8A19 GLU 24 HB3 -0.28 0.02 -0.14 -0.04 1.99 1.55 2kk8A19 GLU 24 HG2 -0.17 0.03 -0.13 -0.04 2.34 2.03 2kk8A19 GLU 24 HG3 -0.21 -0.02 -0.04 -0.04 2.34 2.03 2kk8A19 LEU 25 H -0.59 0.64 0.22 -0.55 8.37 8.09 2kk8A19 LEU 25 HA -0.16 0.08 0.63 -0.75 4.35 4.15 2kk8A19 LEU 25 HB2 -0.51 0.07 0.09 -0.04 1.64 1.24 2kk8A19 LEU 25 HB3 -1.08 -0.04 0.06 -0.04 1.64 0.54 2kk8A19 LEU 25 HG 0.21 0.02 -0.07 -0.04 1.64 1.76 2kk8A19 LEU 25 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 2kk8A19 LEU 25 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.76 2kk8A19 GLU 26 H -0.06 0.18 0.14 -0.55 8.60 8.32 2kk8A19 GLU 26 HA -0.04 0.26 0.69 -0.75 4.29 4.45 2kk8A19 GLU 26 HB2 -0.03 0.05 -0.07 -0.04 2.09 1.99 2kk8A19 GLU 26 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 2kk8A19 GLU 26 HG2 0.09 -0.07 -0.35 -0.04 2.34 1.96 2kk8A19 GLU 26 HG3 0.09 0.01 -0.34 -0.04 2.34 2.06 2kk8A19 VAL 27 H 0.07 0.93 0.34 -0.55 8.24 9.03 2kk8A19 VAL 27 HA 0.05 0.11 0.94 -0.75 4.13 4.48 2kk8A19 VAL 27 HB 0.13 0.07 0.04 -0.04 2.12 2.33 2kk8A19 VAL 27 HG13 0.03 0.04 -0.05 -0.04 0.97 0.95 2kk8A19 VAL 27 HG23 0.25 0.01 -0.26 -0.04 0.95 0.91 2kk8A19 ASP 28 H 0.01 0.12 0.16 -0.55 8.40 8.13 2kk8A19 ASP 28 HA 0.03 0.29 0.69 -0.75 4.63 4.88 2kk8A19 ASP 28 HB2 -0.06 0.08 0.02 -0.04 2.71 2.72 2kk8A19 ASP 28 HB3 -0.05 -0.03 0.09 -0.04 2.70 2.67 2kk8A19 TYR 29 H 0.29 0.26 0.19 -0.55 8.29 8.47 2kk8A19 TYR 29 HA -0.04 0.07 0.32 -0.75 4.56 4.16 2kk8A19 TYR 29 HB2 -0.04 -0.03 0.13 -0.04 3.06 3.08 2kk8A19 TYR 29 HB3 -0.03 -0.01 0.04 -0.04 2.98 2.94 2kk8A19 TYR 29 HD2 -0.04 -0.03 0.12 -0.04 7.15 7.16 2kk8A19 TYR 29 HE2 -0.06 0.04 -0.00 -0.04 6.85 6.78 2kk8A19 ARG 30 H 0.05 -0.00 -0.36 -0.55 8.46 7.59 2kk8A19 ARG 30 HA 0.03 0.10 0.39 -0.75 4.34 4.11 2kk8A19 ARG 30 HB2 0.00 0.01 0.06 -0.04 1.90 1.93 2kk8A19 ARG 30 HB3 -0.03 -0.04 0.02 -0.04 1.80 1.71 2kk8A19 ARG 30 HG2 0.00 -0.00 -0.11 -0.04 1.67 1.52 2kk8A19 ARG 30 HG3 0.01 0.02 0.07 -0.04 1.67 1.74 2kk8A19 ARG 30 HD2 0.01 0.02 0.00 -0.04 3.22 3.21 2kk8A19 ARG 30 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2kk8A19 ASP 31 H -0.00 0.28 -0.30 -0.55 8.40 7.83 2kk8A19 ASP 31 HA -0.00 0.12 0.51 -0.75 4.63 4.50 2kk8A19 ASP 31 HB2 -0.00 0.13 0.12 -0.04 2.71 2.91 2kk8A19 ASP 31 HB3 0.01 -0.03 0.12 -0.04 2.70 2.75 2kk8A19 THR 32 H -0.00 0.13 0.23 -0.55 8.28 8.09 2kk8A19 THR 32 HA -0.03 0.16 1.04 -0.75 4.39 4.81 2kk8A19 THR 32 HB -0.01 0.12 -0.12 -0.04 4.32 4.27 2kk8A19 THR 32 HG23 -0.00 -0.05 -0.02 -0.04 1.22 1.11 2kk8A19 LEU 33 H -0.03 0.53 0.14 -0.55 8.37 8.46 2kk8A19 LEU 33 HA -0.03 0.05 0.38 -0.75 4.35 3.99 2kk8A19 LEU 33 HB2 -0.03 -0.01 0.19 -0.04 1.64 1.75 2kk8A19 LEU 33 HB3 -0.03 0.04 0.06 -0.04 1.64 1.67 2kk8A19 LEU 33 HG -0.07 0.22 0.13 -0.04 1.64 1.89 2kk8A19 LEU 33 HD13 -0.05 0.02 0.06 -0.04 0.93 0.92 2kk8A19 LEU 33 HD23 -0.12 -0.01 -0.03 -0.04 0.89 0.69 2kk8A19 LEU 34 H -0.01 0.26 -0.12 -0.55 8.37 7.95 2kk8A19 LEU 34 HA -0.00 0.11 0.39 -0.75 4.35 4.09 2kk8A19 LEU 34 HB2 -0.01 0.15 0.11 -0.04 1.64 1.85 2kk8A19 LEU 34 HB3 -0.00 -0.04 0.02 -0.04 1.64 1.57 2kk8A19 LEU 34 HG -0.00 -0.01 -0.04 -0.04 1.64 1.55 2kk8A19 LEU 34 HD13 -0.00 0.00 0.05 -0.04 0.93 0.94 2kk8A19 LEU 34 HD23 -0.00 0.00 -0.03 -0.04 0.89 0.82 2kk8A19 VAL 35 H 0.00 0.23 -0.46 -0.55 8.24 7.47 2kk8A19 VAL 35 HA 0.01 0.19 0.69 -0.75 4.13 4.26 2kk8A19 VAL 35 HB 0.01 -0.03 0.18 -0.04 2.12 2.24 2kk8A19 VAL 35 HG13 0.01 0.01 -0.03 -0.04 0.97 0.92 2kk8A19 VAL 35 HG23 0.00 0.01 -0.01 -0.04 0.95 0.91 2kk8A19 VAL 36 H 0.02 0.47 0.10 -0.55 8.24 8.28 2kk8A19 VAL 36 HA 0.06 0.05 0.41 -0.75 4.13 3.90 2kk8A19 VAL 36 HB 0.07 0.00 0.04 -0.04 2.12 2.19 2kk8A19 VAL 36 HG13 0.03 0.03 0.01 -0.04 0.97 0.99 2kk8A19 VAL 36 HG23 0.28 0.00 -0.05 -0.04 0.95 1.14 2kk8A19 LYS 37 H 0.02 0.41 -0.31 -0.55 8.42 7.99 2kk8A19 LYS 37 HA 0.04 0.04 0.37 -0.75 4.32 4.02 2kk8A19 LYS 37 HB2 0.01 0.09 0.03 -0.04 1.87 1.96 2kk8A19 LYS 37 HB3 0.01 0.01 0.06 -0.04 1.79 1.82 2kk8A19 LYS 37 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 2kk8A19 LYS 37 HG3 0.02 0.13 0.10 -0.04 1.46 1.66 2kk8A19 LYS 37 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 2kk8A19 LYS 37 HD3 0.00 -0.05 -0.02 -0.04 1.68 1.57 2kk8A19 LYS 37 HE2 0.00 -0.06 0.01 -0.04 2.99 2.90 2kk8A19 LYS 37 HE3 0.01 -0.09 0.05 -0.04 2.99 2.92 2kk8A19 GLN 38 H 0.01 0.28 -0.51 -0.55 8.47 7.70 2kk8A19 GLN 38 HA -0.01 0.04 0.49 -0.75 4.36 4.13 2kk8A19 GLN 38 HB2 0.00 0.14 0.15 -0.04 2.15 2.40 2kk8A19 GLN 38 HB3 -0.01 -0.03 0.07 -0.04 2.02 2.01 2kk8A19 GLN 38 HG2 -0.00 -0.04 0.08 -0.04 2.40 2.39 2kk8A19 GLN 38 HG3 0.00 0.11 0.21 -0.04 2.39 2.67 2kk8A19 GLN 38 HE21 -0.00 0.01 0.04 -0.04 6.97 6.99 2kk8A19 GLN 38 HE22 -0.00 -0.03 0.02 -0.04 7.69 7.63 2kk8A19 LYS 39 H 0.02 0.29 -0.15 -0.55 8.42 8.02 2kk8A19 LYS 39 HA -0.02 0.06 0.46 -0.75 4.32 4.07 2kk8A19 LYS 39 HB2 0.05 0.20 0.20 -0.04 1.87 2.27 2kk8A19 LYS 39 HB3 0.02 -0.02 -0.00 -0.04 1.79 1.75 2kk8A19 LYS 39 HG2 0.02 0.00 0.04 -0.04 1.46 1.48 2kk8A19 LYS 39 HG3 0.02 0.03 0.07 -0.04 1.46 1.54 2kk8A19 LYS 39 HD2 0.06 -0.06 0.02 -0.04 1.69 1.67 2kk8A19 LYS 39 HD3 0.06 0.02 -0.00 -0.04 1.68 1.72 2kk8A19 LYS 39 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 2kk8A19 LYS 39 HE3 0.04 -0.04 0.02 -0.04 2.99 2.96 2kk8A19 ILE 40 H 0.03 0.55 -0.12 -0.55 8.25 8.16 2kk8A19 ILE 40 HA -0.02 -0.00 0.31 -0.75 4.18 3.72 2kk8A19 ILE 40 HB 0.03 0.12 0.09 -0.04 1.89 2.09 2kk8A19 ILE 40 HG12 0.09 -0.04 -0.04 -0.04 1.49 1.46 2kk8A19 ILE 40 HG13 0.09 0.30 0.03 -0.04 1.21 1.59 2kk8A19 ILE 40 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.79 2kk8A19 ILE 40 HD13 0.14 -0.02 -0.14 -0.04 0.88 0.82 2kk8A19 GLU 41 H -0.01 0.44 -0.37 -0.55 8.60 8.11 2kk8A19 GLU 41 HA -0.02 0.40 0.29 -0.75 4.29 4.21 2kk8A19 GLU 41 HB2 -0.02 -0.00 0.11 -0.04 2.09 2.14 2kk8A19 GLU 41 HB3 -0.03 0.13 0.14 -0.04 1.99 2.19 2kk8A19 GLU 41 HG2 -0.05 0.05 -0.34 -0.04 2.34 1.95 2kk8A19 GLU 41 HG3 -0.02 -0.03 -0.24 -0.04 2.34 2.00 2kk8A19 ARG 42 H -0.07 0.38 -0.25 -0.55 8.46 7.97 2kk8A19 ARG 42 HA -0.19 0.07 0.37 -0.75 4.34 3.83 2kk8A19 ARG 42 HB2 -0.08 0.00 0.10 -0.04 1.90 1.88 2kk8A19 ARG 42 HB3 -0.09 0.06 0.09 -0.04 1.80 1.82 2kk8A19 ARG 42 HG2 -0.12 0.02 -0.03 -0.04 1.67 1.50 2kk8A19 ARG 42 HG3 -0.12 -0.02 0.06 -0.04 1.67 1.54 2kk8A19 ARG 42 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 2kk8A19 ARG 42 HD3 -0.06 -0.02 -0.00 -0.04 3.22 3.10 2kk8A19 SER 43 H -0.11 0.37 -0.24 -0.55 8.46 7.94 2kk8A19 SER 43 HA -0.15 0.10 0.54 -0.75 4.49 4.23 2kk8A19 SER 43 HB2 -0.19 -0.04 0.08 -0.04 3.95 3.77 2kk8A19 SER 43 HB3 -0.44 -0.04 -0.01 -0.04 3.93 3.40 2kk8A19 GLN 44 H -0.06 0.73 0.11 -0.55 8.47 8.70 2kk8A19 GLN 44 HA 0.02 0.10 0.55 -0.75 4.36 4.27 2kk8A19 GLN 44 HB2 0.00 0.16 0.06 -0.04 2.15 2.33 2kk8A19 GLN 44 HB3 0.02 -0.08 0.08 -0.04 2.02 1.99 2kk8A19 GLN 44 HG2 -0.04 -0.03 -0.00 -0.04 2.40 2.29 2kk8A19 GLN 44 HG3 0.02 -0.06 -0.01 -0.04 2.39 2.30 2kk8A19 GLN 44 HE21 -0.01 -0.07 -0.06 -0.04 6.97 6.79 2kk8A19 GLN 44 HE22 0.03 0.19 0.01 -0.04 7.69 7.88 2kk8A19 HIS 45 H -0.04 0.16 -0.56 -0.55 8.41 7.42 2kk8A19 HIS 45 HA -0.03 0.11 0.23 -0.75 4.63 4.19 2kk8A19 HIS 45 HB2 -0.03 0.21 -0.21 -0.04 3.26 3.19 2kk8A19 HIS 45 HB3 -0.02 -0.09 0.15 -0.04 3.20 3.20 2kk8A19 HIS 45 HD2 -0.06 0.24 -0.30 -0.04 6.97 6.80 2kk8A19 HIS 45 HE1 -0.03 -0.07 0.00 -0.04 7.75 7.61 2kk8A19 ILE 46 H 0.02 0.05 -0.52 -0.55 8.25 7.25 2kk8A19 ILE 46 HA 0.03 0.22 0.89 -0.75 4.18 4.56 2kk8A19 ILE 46 HB 0.01 -0.00 -0.16 -0.04 1.89 1.70 2kk8A19 ILE 46 HG12 0.02 -0.00 -0.19 -0.04 1.49 1.27 2kk8A19 ILE 46 HG13 0.01 -0.03 -0.17 -0.04 1.21 0.99 2kk8A19 ILE 46 HG23 0.02 0.04 -0.17 -0.04 0.93 0.78 2kk8A19 ILE 46 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 2kk8A19 PRO 47 HA -0.01 0.05 0.33 -0.51 4.44 4.30 2kk8A19 PRO 47 HB2 0.00 -0.11 0.02 -0.04 2.28 2.16 2kk8A19 PRO 47 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2kk8A19 PRO 47 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 2kk8A19 PRO 47 HG3 0.00 0.09 0.06 -0.04 2.03 2.15 2kk8A19 PRO 47 HD2 0.01 0.07 0.16 -0.04 3.68 3.88 2kk8A19 PRO 47 HD3 0.01 0.38 0.23 -0.04 3.65 4.23 2kk8A19 VAL 48 H -0.01 0.16 0.16 -0.55 8.24 8.00 2kk8A19 VAL 48 HA 0.00 0.16 0.30 -0.75 4.13 3.84 2kk8A19 VAL 48 HB -0.01 0.04 0.09 -0.04 2.12 2.21 2kk8A19 VAL 48 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 2kk8A19 VAL 48 HG23 0.00 0.00 -0.06 -0.04 0.95 0.85 2kk8A19 SER 49 H -0.00 0.04 -0.30 -0.55 8.46 7.65 2kk8A19 SER 49 HA 0.00 0.14 0.40 -0.75 4.49 4.27 2kk8A19 SER 49 HB2 0.00 0.01 -0.01 -0.04 3.95 3.91 2kk8A19 SER 49 HB3 0.00 0.04 0.06 -0.04 3.93 3.98 2kk8A19 LYS 50 H 0.00 0.29 -0.39 -0.55 8.42 7.77 2kk8A19 LYS 50 HA 0.00 0.24 0.62 -0.75 4.32 4.43 2kk8A19 LYS 50 HB2 0.01 0.10 -0.02 -0.04 1.87 1.92 2kk8A19 LYS 50 HB3 0.01 -0.12 0.10 -0.04 1.79 1.74 2kk8A19 LYS 50 HG2 0.00 0.23 0.04 -0.04 1.46 1.70 2kk8A19 LYS 50 HG3 0.00 -0.16 -0.03 -0.04 1.46 1.23 2kk8A19 LYS 50 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 2kk8A19 LYS 50 HD3 0.01 -0.01 -0.04 -0.04 1.68 1.60 2kk8A19 LYS 50 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 2kk8A19 LYS 50 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2kk8A19 GLN 51 H 0.01 0.22 -0.63 -0.55 8.47 7.53 2kk8A19 GLN 51 HA 0.02 0.04 0.44 -0.75 4.36 4.11 2kk8A19 GLN 51 HB2 0.01 0.17 0.15 -0.04 2.15 2.44 2kk8A19 GLN 51 HB3 0.02 -0.08 -0.08 -0.04 2.02 1.84 2kk8A19 GLN 51 HG2 0.02 -0.06 -0.20 -0.04 2.40 2.12 2kk8A19 GLN 51 HG3 0.01 0.23 -0.25 -0.04 2.39 2.34 2kk8A19 GLN 51 HE21 0.00 0.41 -0.36 -0.04 6.97 6.98 2kk8A19 GLN 51 HE22 0.00 0.19 0.04 -0.04 7.69 7.88 2kk8A19 THR 52 H 0.01 0.56 0.22 -0.55 8.28 8.53 2kk8A19 THR 52 HA 0.01 0.09 0.73 -0.75 4.39 4.46 2kk8A19 THR 52 HB 0.01 -0.07 0.28 -0.04 4.32 4.50 2kk8A19 THR 52 HG23 0.00 -0.02 -0.15 -0.04 1.22 1.01 2kk8A19 LEU 53 H 0.00 0.26 0.08 -0.55 8.37 8.16 2kk8A19 LEU 53 HA 0.02 0.13 0.46 -0.75 4.35 4.21 2kk8A19 LEU 53 HB2 -0.01 0.04 0.25 -0.04 1.64 1.88 2kk8A19 LEU 53 HB3 -0.02 -0.02 0.03 -0.04 1.64 1.59 2kk8A19 LEU 53 HG 0.01 0.18 -0.01 -0.04 1.64 1.78 2kk8A19 LEU 53 HD13 -0.01 0.01 0.00 -0.04 0.93 0.88 2kk8A19 LEU 53 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.71 2kk8A19 ILE 54 H 0.01 0.66 0.32 -0.55 8.25 8.69 2kk8A19 ILE 54 HA -0.00 0.09 0.64 -0.75 4.18 4.15 2kk8A19 ILE 54 HB 0.01 0.00 0.24 -0.04 1.89 2.10 2kk8A19 ILE 54 HG12 0.00 -0.05 -0.18 -0.04 1.49 1.22 2kk8A19 ILE 54 HG13 0.01 0.12 -0.10 -0.04 1.21 1.20 2kk8A19 ILE 54 HG23 0.00 -0.01 -0.29 -0.04 0.93 0.59 2kk8A19 ILE 54 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.75 2kk8A19 VAL 55 H -0.02 0.63 0.26 -0.55 8.24 8.57 2kk8A19 VAL 55 HA -0.02 0.24 0.96 -0.75 4.13 4.55 2kk8A19 VAL 55 HB -0.05 0.03 0.13 -0.04 2.12 2.19 2kk8A19 VAL 55 HG13 -0.09 0.01 -0.13 -0.04 0.97 0.72 2kk8A19 VAL 55 HG23 -0.07 -0.01 -0.21 -0.04 0.95 0.62 2kk8A19 ASP 56 H -0.02 0.57 0.12 -0.55 8.40 8.52 2kk8A19 ASP 56 HA -0.01 -0.06 0.43 -0.75 4.63 4.24 2kk8A19 ASP 56 HB2 -0.03 -0.01 -0.09 -0.04 2.71 2.54 2kk8A19 ASP 56 HB3 -0.02 0.24 0.04 -0.04 2.70 2.92 2kk8A19 GLY 57 H -0.01 0.13 -1.20 -0.55 8.43 6.81 2kk8A19 GLY 57 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 2kk8A19 GLY 57 HA3 -0.01 0.18 0.72 -0.51 4.01 4.39 2kk8A19 ILE 58 H -0.01 0.46 0.13 -0.55 8.25 8.28 2kk8A19 ILE 58 HA -0.01 0.14 0.87 -0.75 4.18 4.43 2kk8A19 ILE 58 HB -0.01 0.03 0.03 -0.04 1.89 1.90 2kk8A19 ILE 58 HG12 -0.01 0.07 -0.12 -0.04 1.49 1.39 2kk8A19 ILE 58 HG13 -0.01 -0.07 -0.42 -0.04 1.21 0.66 2kk8A19 ILE 58 HG23 -0.01 0.04 0.01 -0.04 0.93 0.93 2kk8A19 ILE 58 HD13 -0.01 -0.00 -0.05 -0.04 0.88 0.78 2kk8A19 VAL 59 H -0.01 0.14 0.12 -0.55 8.24 7.94 2kk8A19 VAL 59 HA -0.01 0.29 0.76 -0.75 4.13 4.42 2kk8A19 VAL 59 HB -0.00 0.00 -0.01 -0.04 2.12 2.07 2kk8A19 VAL 59 HG13 -0.00 -0.01 0.06 -0.04 0.97 0.97 2kk8A19 VAL 59 HG23 -0.00 -0.01 -0.26 -0.04 0.95 0.63 2kk8A19 ILE 60 H -0.02 0.73 0.38 -0.55 8.25 8.79 2kk8A19 ILE 60 HA -0.02 0.07 0.80 -0.75 4.18 4.28 2kk8A19 ILE 60 HB -0.03 -0.01 0.23 -0.04 1.89 2.03 2kk8A19 ILE 60 HG12 -0.03 0.08 0.17 -0.04 1.49 1.67 2kk8A19 ILE 60 HG13 -0.05 -0.02 0.05 -0.04 1.21 1.14 2kk8A19 ILE 60 HG23 -0.03 -0.02 -0.04 -0.04 0.93 0.80 2kk8A19 ILE 60 HD13 -0.03 0.02 -0.07 -0.04 0.88 0.76 2kk8A19 LEU 61 H -0.01 0.30 0.15 -0.55 8.37 8.26 2kk8A19 LEU 61 HA -0.01 0.16 0.53 -0.75 4.35 4.27 2kk8A19 LEU 61 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 2kk8A19 LEU 61 HB3 -0.01 -0.00 0.08 -0.04 1.64 1.68 2kk8A19 LEU 61 HG -0.01 0.10 -0.06 -0.04 1.64 1.63 2kk8A19 LEU 61 HD13 -0.00 0.00 0.01 -0.04 0.93 0.90 2kk8A19 LEU 61 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 2kk8A19 ARG 62 H -0.02 0.08 -0.15 -0.55 8.46 7.82 2kk8A19 ARG 62 HA -0.01 0.14 0.76 -0.75 4.34 4.47 2kk8A19 ARG 62 HB2 -0.02 0.05 0.16 -0.04 1.90 2.05 2kk8A19 ARG 62 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 2kk8A19 ARG 62 HG2 -0.01 0.01 -0.04 -0.04 1.67 1.59 2kk8A19 ARG 62 HG3 -0.01 0.05 0.01 -0.04 1.67 1.69 2kk8A19 ARG 62 HD2 -0.01 -0.03 0.00 -0.04 3.22 3.15 2kk8A19 ARG 62 HD3 -0.01 -0.00 0.06 -0.04 3.22 3.23 2kk8A19 GLU 63 H -0.01 0.36 0.18 -0.55 8.60 8.59 2kk8A19 GLU 63 HA -0.02 0.15 0.48 -0.75 4.29 4.15 2kk8A19 GLU 63 HB2 -0.01 0.03 0.04 -0.04 2.09 2.12 2kk8A19 GLU 63 HB3 -0.01 -0.10 0.03 -0.04 1.99 1.87 2kk8A19 GLU 63 HG2 -0.01 0.05 -0.09 -0.04 2.34 2.25 2kk8A19 GLU 63 HG3 -0.01 0.14 -0.09 -0.04 2.34 2.34 2kk8A19 ASP 64 H -0.01 0.06 -0.60 -0.55 8.40 7.30 2kk8A19 ASP 64 HA -0.01 0.13 0.48 -0.75 4.63 4.48 2kk8A19 ASP 64 HB2 -0.01 0.00 0.04 -0.04 2.71 2.70 2kk8A19 ASP 64 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.65 2kk8A19 LEU 65 H -0.02 0.16 -0.47 -0.55 8.37 7.49 2kk8A19 LEU 65 HA -0.02 0.13 0.71 -0.75 4.35 4.41 2kk8A19 LEU 65 HB2 -0.04 0.05 0.14 -0.04 1.64 1.76 2kk8A19 LEU 65 HB3 -0.03 0.04 -0.03 -0.04 1.64 1.58 2kk8A19 LEU 65 HG -0.02 -0.11 -0.07 -0.04 1.64 1.40 2kk8A19 LEU 65 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.89 2kk8A19 LEU 65 HD23 -0.01 0.03 -0.12 -0.04 0.89 0.75 2kk8A19 THR 66 H -0.01 0.22 0.20 -0.55 8.28 8.14 2kk8A19 THR 66 HA -0.02 -0.01 0.76 -0.75 4.39 4.36 2kk8A19 THR 66 HB -0.00 0.04 0.07 -0.04 4.32 4.39 2kk8A19 THR 66 HG23 0.00 -0.05 0.07 -0.04 1.22 1.20 2kk8A19 VAL 67 H -0.04 0.86 0.32 -0.55 8.24 8.84 2kk8A19 VAL 67 HA -0.12 0.01 0.31 -0.75 4.13 3.58 2kk8A19 VAL 67 HB -0.10 0.07 0.18 -0.04 2.12 2.23 2kk8A19 VAL 67 HG13 -0.33 -0.00 -0.11 -0.04 0.97 0.49 2kk8A19 VAL 67 HG23 -0.10 0.06 -0.12 -0.04 0.95 0.75 2kk8A19 GLU 68 H 0.03 0.40 -0.07 -0.55 8.60 8.41 2kk8A19 GLU 68 HA 0.18 0.08 0.39 -0.75 4.29 4.19 2kk8A19 GLU 68 HB2 0.20 -0.02 0.08 -0.04 2.09 2.31 2kk8A19 GLU 68 HB3 0.07 0.00 0.00 -0.04 1.99 2.03 2kk8A19 GLU 68 HG2 0.07 0.04 -0.03 -0.04 2.34 2.38 2kk8A19 GLU 68 HG3 0.18 -0.00 0.08 -0.04 2.34 2.55 2kk8A19 GLN 69 H 0.00 0.17 -0.51 -0.55 8.47 7.58 2kk8A19 GLN 69 HA 0.01 0.18 0.71 -0.75 4.36 4.50 2kk8A19 GLN 69 HB2 -0.01 -0.04 0.15 -0.04 2.15 2.21 2kk8A19 GLN 69 HB3 -0.01 0.02 -0.00 -0.04 2.02 1.99 2kk8A19 GLN 69 HG2 0.01 -0.07 -0.07 -0.04 2.40 2.23 2kk8A19 GLN 69 HG3 0.00 -0.01 0.05 -0.04 2.39 2.38 2kk8A19 GLN 69 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 2kk8A19 GLN 69 HE22 0.01 -0.03 -0.06 -0.04 7.69 7.57 2kk8A19 CYS 70 H -0.04 0.67 0.02 -0.55 8.50 8.61 2kk8A19 CYS 70 HA -0.04 0.06 0.35 -0.75 4.58 4.20 2kk8A19 CYS 70 HB2 -0.06 -0.04 -0.05 -0.04 2.97 2.77 2kk8A19 CYS 70 HB3 -0.09 -0.04 -0.10 -0.04 2.97 2.70 2kk8A19 GLN 71 H -0.05 0.24 -0.48 -0.55 8.47 7.64 2kk8A19 GLN 71 HA -0.05 0.04 0.21 -0.75 4.36 3.81 2kk8A19 GLN 71 HB2 -0.03 0.20 -0.08 -0.04 2.15 2.19 2kk8A19 GLN 71 HB3 -0.03 -0.09 0.13 -0.04 2.02 1.99 2kk8A19 GLN 71 HG2 -0.00 0.14 -0.28 -0.04 2.40 2.22 2kk8A19 GLN 71 HG3 -0.00 -0.05 -0.07 -0.04 2.39 2.23 2kk8A19 GLN 71 HE21 0.04 0.20 -0.07 -0.04 6.97 7.09 2kk8A19 GLN 71 HE22 0.12 -0.12 0.03 -0.04 7.69 7.68 2kk8A19 ILE 72 H -0.16 0.22 -0.04 -0.55 8.25 7.72 2kk8A19 ILE 72 HA -0.16 0.13 0.58 -0.75 4.18 3.98 2kk8A19 ILE 72 HB -0.27 -0.04 0.11 -0.04 1.89 1.65 2kk8A19 ILE 72 HG12 -0.24 0.07 -0.15 -0.04 1.49 1.13 2kk8A19 ILE 72 HG13 -0.19 -0.05 -0.13 -0.04 1.21 0.80 2kk8A19 ILE 72 HG23 -0.52 0.00 -0.18 -0.04 0.93 0.19 2kk8A19 ILE 72 HD13 -0.34 -0.01 -0.09 -0.04 0.88 0.40 2kk8A19 VAL 73 H -0.08 0.29 0.17 -0.55 8.24 8.07 2kk8A19 VAL 73 HA -0.07 0.23 0.80 -0.75 4.13 4.33 2kk8A19 VAL 73 HB -0.02 -0.04 0.07 -0.04 2.12 2.08 2kk8A19 VAL 73 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.80 2kk8A19 VAL 73 HG23 -0.03 0.01 0.01 -0.04 0.95 0.90 2kk8A19 PRO 74 HA 0.04 0.08 0.39 -0.51 4.44 4.44 2kk8A19 PRO 74 HB2 -0.02 0.00 0.01 -0.04 2.28 2.23 2kk8A19 PRO 74 HB3 -0.02 0.21 0.20 -0.04 2.02 2.37 2kk8A19 PRO 74 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 2kk8A19 PRO 74 HG3 -0.05 0.03 0.06 -0.04 2.03 2.03 2kk8A19 PRO 74 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 2kk8A19 PRO 74 HD3 -0.05 0.18 0.22 -0.04 3.65 3.96 2kk8A19 THR 75 H -0.01 0.03 -0.49 -0.55 8.28 7.26 2kk8A19 THR 75 HA -0.00 0.16 0.56 -0.75 4.39 4.36 2kk8A19 THR 75 HB -0.00 0.02 0.10 -0.04 4.32 4.39 2kk8A19 THR 75 HG23 -0.00 -0.00 -0.02 -0.04 1.22 1.15 2kk8A19 SER 76 H -0.00 0.40 -0.38 -0.55 8.46 7.93 2kk8A19 SER 76 HA -0.01 0.05 0.60 -0.75 4.49 4.37 2kk8A19 SER 76 HB2 -0.04 -0.05 0.14 -0.04 3.95 3.96 2kk8A19 SER 76 HB3 -0.03 0.04 0.08 -0.04 3.93 3.97 2kk8A19 ASP 77 H -0.00 0.15 0.20 -0.55 8.40 8.20 2kk8A19 ASP 77 HA 0.02 0.14 0.60 -0.75 4.63 4.63 2kk8A19 ASP 77 HB2 0.00 0.06 0.11 -0.04 2.71 2.85 2kk8A19 ASP 77 HB3 0.00 -0.06 0.09 -0.04 2.70 2.69 2kk8A19 ILE 78 H 0.05 0.33 0.24 -0.55 8.25 8.32 2kk8A19 ILE 78 HA 0.03 0.44 1.16 -0.75 4.18 5.05 2kk8A19 ILE 78 HB 0.17 0.10 0.08 -0.04 1.89 2.20 2kk8A19 ILE 78 HG12 -0.03 -0.08 -0.15 -0.04 1.49 1.19 2kk8A19 ILE 78 HG13 0.02 0.12 -0.49 -0.04 1.21 0.82 2kk8A19 ILE 78 HG23 0.10 -0.03 -0.26 -0.04 0.93 0.70 2kk8A19 ILE 78 HD13 -0.12 -0.02 -0.14 -0.04 0.88 0.56 2kk8A19 GLN 79 H 0.03 0.66 0.30 -0.55 8.47 8.91 2kk8A19 GLN 79 HA 0.04 0.23 1.06 -0.75 4.36 4.93 2kk8A19 GLN 79 HB2 0.02 -0.01 -0.09 -0.04 2.15 2.03 2kk8A19 GLN 79 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 2kk8A19 GLN 79 HG2 0.02 0.01 -0.16 -0.04 2.40 2.23 2kk8A19 GLN 79 HG3 0.02 0.05 0.04 -0.04 2.39 2.46 2kk8A19 GLN 79 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 2kk8A19 GLN 79 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2kk8A19 LEU 80 H 0.04 0.60 0.24 -0.55 8.37 8.70 2kk8A19 LEU 80 HA 0.03 0.29 0.97 -0.75 4.35 4.88 2kk8A19 LEU 80 HB2 0.03 -0.13 0.19 -0.04 1.64 1.69 2kk8A19 LEU 80 HB3 0.03 0.03 -0.05 -0.04 1.64 1.61 2kk8A19 LEU 80 HG 0.07 -0.02 -0.25 -0.04 1.64 1.40 2kk8A19 LEU 80 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 2kk8A19 LEU 80 HD23 0.06 0.03 -0.19 -0.04 0.89 0.75 2kk8A19 GLU 81 H 0.02 0.55 0.22 -0.55 8.60 8.84 2kk8A19 GLU 81 HA 0.01 0.08 0.90 -0.75 4.29 4.53 2kk8A19 GLU 81 HB2 0.01 -0.00 -0.00 -0.04 2.09 2.05 2kk8A19 GLU 81 HB3 0.01 -0.02 0.12 -0.04 1.99 2.06 2kk8A19 GLU 81 HG2 0.01 0.09 -0.25 -0.04 2.34 2.14 2kk8A19 GLU 81 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 2kk8A19 VAL 82 H 0.01 0.11 0.13 -0.55 8.24 7.94 2kk8A19 VAL 82 HA 0.01 0.24 0.54 -0.75 4.13 4.16 2kk8A19 VAL 82 HB 0.01 -0.03 0.05 -0.04 2.12 2.11 2kk8A19 VAL 82 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 2kk8A19 VAL 82 HG23 0.01 0.00 -0.19 -0.04 0.95 0.73 2kk8A19 SER 83 H 0.01 0.67 0.34 -0.55 8.46 8.93 2kk8A19 SER 83 HA 0.00 0.09 0.85 -0.75 4.49 4.67 2kk8A19 SER 83 HB2 0.00 0.02 -0.01 -0.04 3.95 3.92 2kk8A19 SER 83 HB3 0.00 0.05 0.18 -0.04 3.93 4.12 2kk8A19 SER 84 H 0.00 0.27 -0.00 -0.55 8.46 8.18 2kk8A19 SER 84 HA 0.00 0.19 0.43 -0.75 4.49 4.36 2kk8A19 SER 84 HB2 0.00 0.02 -0.04 -0.04 3.95 3.88 2kk8A19 SER 84 HB3 0.00 0.01 0.03 -0.04 3.93 3.93