============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 24 1.000 25.487 32.640 13.271 -99.200 -91.000 TYR 25 0.840 25.710 32.915 20.740 -99.200 -91.000 PHE 47 1.000 21.293 22.635 16.084 -99.200 -91.000 PHE 77 1.000 35.079 14.275 11.997 -99.200 -91.000 HIS 79 0.900 33.650 14.059 21.057 -99.200 -91.000 PHE 80 1.000 30.061 16.986 15.606 -99.200 -91.000 TYR 91 0.840 20.045 20.684 9.711 -99.200 -91.000 TYR 94 0.840 34.102 20.673 16.431 -99.200 -91.000 PHE 98 1.000 39.507 25.279 9.924 -99.200 -91.000 PHE 110 1.000 23.497 23.860 9.138 -99.200 -91.000 PHE 111 1.000 29.812 18.720 10.452 -99.200 -91.000 TRP 113 1.040 24.550 12.823 12.428 -99.200 -91.000 TRP6 113 1.020 25.924 11.585 10.903 -99.200 -91.000 TYR 126 0.840 17.291 17.666 10.124 -99.200 -91.000 PHE 137 1.000 22.668 27.483 11.710 -99.200 -91.000 HIS 142 0.900 33.529 26.099 5.891 -99.200 -91.000 PHE 169 1.000 40.099 19.042 10.164 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ak7A16 THR -8 HA -0.00 -0.03 0.20 -0.75 4.39 3.81 1ak7A16 THR -8 HB -0.00 -0.12 0.09 -0.04 4.32 4.25 1ak7A16 THR -8 HG23 -0.00 -0.00 -0.04 -0.04 1.22 1.14 1ak7A16 MET -7 H -0.00 0.15 -0.04 -0.55 8.47 8.03 1ak7A16 MET -7 HA 0.00 0.10 0.80 -0.75 4.52 4.66 1ak7A16 MET -7 HB2 -0.00 -0.06 0.12 -0.04 2.15 2.17 1ak7A16 MET -7 HB3 -0.00 0.05 0.08 -0.04 2.03 2.12 1ak7A16 MET -7 HG2 -0.00 0.29 -0.63 -0.04 2.63 2.26 1ak7A16 MET -7 HG3 -0.00 -0.07 -0.14 -0.04 2.56 2.31 1ak7A16 MET -7 HE3 -0.00 -0.01 0.01 -0.04 2.10 2.05 1ak7A16 ILE -6 H 0.00 0.09 0.01 -0.55 8.25 7.81 1ak7A16 ILE -6 HA 0.00 -0.01 0.32 -0.75 4.18 3.74 1ak7A16 ILE -6 HB 0.00 -0.02 0.12 -0.04 1.89 1.94 1ak7A16 ILE -6 HG12 0.00 0.20 0.10 -0.04 1.49 1.74 1ak7A16 ILE -6 HG13 0.00 -0.05 0.14 -0.04 1.21 1.26 1ak7A16 ILE -6 HG23 0.00 0.06 -0.16 -0.04 0.93 0.78 1ak7A16 ILE -6 HD13 0.00 -0.01 0.02 -0.04 0.88 0.85 1ak7A16 THR -5 H 0.00 0.02 0.15 -0.55 8.28 7.90 1ak7A16 THR -5 HA 0.00 0.16 0.67 -0.75 4.39 4.47 1ak7A16 THR -5 HB 0.00 -0.02 0.14 -0.04 4.32 4.39 1ak7A16 THR -5 HG23 0.00 -0.01 0.04 -0.04 1.22 1.21 1ak7A16 PRO -4 HA 0.00 0.09 0.46 -0.51 4.44 4.48 1ak7A16 PRO -4 HB2 0.00 0.04 0.00 -0.04 2.28 2.29 1ak7A16 PRO -4 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1ak7A16 PRO -4 HG2 0.00 0.01 -0.07 -0.04 2.03 1.93 1ak7A16 PRO -4 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 1ak7A16 PRO -4 HD2 0.00 0.09 0.16 -0.04 3.68 3.90 1ak7A16 PRO -4 HD3 0.00 0.17 0.20 -0.04 3.65 3.99 1ak7A16 SER -3 H 0.00 0.09 0.16 -0.55 8.46 8.16 1ak7A16 SER -3 HA 0.00 0.11 0.47 -0.75 4.49 4.32 1ak7A16 SER -3 HB2 0.01 0.02 -0.02 -0.04 3.95 3.91 1ak7A16 SER -3 HB3 0.00 0.02 0.10 -0.04 3.93 4.01 1ak7A16 SER -2 H 0.01 0.13 0.07 -0.55 8.46 8.12 1ak7A16 SER -2 HA 0.01 0.15 0.44 -0.75 4.49 4.34 1ak7A16 SER -2 HB2 0.01 -0.00 0.10 -0.04 3.95 4.02 1ak7A16 SER -2 HB3 0.01 0.15 -0.13 -0.04 3.93 3.91 1ak7A16 GLY -1 H 0.01 0.27 0.13 -0.55 8.43 8.30 1ak7A16 GLY -1 HA2 0.01 0.21 0.42 -0.51 4.01 4.14 1ak7A16 GLY -1 HA3 0.01 -0.06 0.43 -0.51 4.01 3.87 1ak7A16 ASN 0 H 0.00 0.14 0.20 -0.55 8.53 8.32 1ak7A16 ASN 0 HA 0.02 0.06 0.93 -0.75 4.76 5.02 1ak7A16 ASN 0 HB2 0.01 -0.08 0.19 -0.04 2.88 2.95 1ak7A16 ASN 0 HB3 0.01 0.21 -0.04 -0.04 2.79 2.93 1ak7A16 ASN 0 HD21 -0.02 0.06 0.04 -0.04 7.03 7.07 1ak7A16 ASN 0 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 1ak7A16 SER 1 H 0.00 0.03 -0.04 -0.55 8.46 7.91 1ak7A16 SER 1 HA -0.00 0.01 0.42 -0.75 4.49 4.16 1ak7A16 SER 1 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 1ak7A16 SER 1 HB3 0.00 -0.00 0.05 -0.04 3.93 3.94 1ak7A16 ALA 2 H 0.00 0.10 0.15 -0.55 8.40 8.11 1ak7A16 ALA 2 HA 0.01 0.00 0.31 -0.75 4.34 3.91 1ak7A16 ALA 2 HB3 0.01 0.00 -0.15 -0.04 1.41 1.23 1ak7A16 SER 3 H 0.02 0.10 -0.45 -0.55 8.46 7.58 1ak7A16 SER 3 HA 0.04 -0.14 0.38 -0.75 4.49 4.01 1ak7A16 SER 3 HB2 0.04 0.21 0.25 -0.04 3.95 4.41 1ak7A16 SER 3 HB3 0.07 -0.03 0.13 -0.04 3.93 4.05 1ak7A16 GLY 4 H 0.03 -0.02 0.03 -0.55 8.43 7.93 1ak7A16 GLY 4 HA2 0.03 0.26 0.80 -0.51 4.01 4.59 1ak7A16 GLY 4 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1ak7A16 VAL 5 H 0.06 -0.10 -0.01 -0.55 8.24 7.64 1ak7A16 VAL 5 HA 0.05 -0.20 0.16 -0.75 4.13 3.40 1ak7A16 VAL 5 HB 0.10 0.36 -0.13 -0.04 2.12 2.41 1ak7A16 VAL 5 HG13 0.12 0.00 -0.13 -0.04 0.97 0.92 1ak7A16 VAL 5 HG23 0.10 -0.11 -0.29 -0.04 0.95 0.61 1ak7A16 GLN 6 H 0.05 -0.06 -0.02 -0.55 8.47 7.89 1ak7A16 GLN 6 HA 0.03 0.21 0.68 -0.75 4.36 4.53 1ak7A16 GLN 6 HB2 0.02 0.00 0.25 -0.04 2.15 2.37 1ak7A16 GLN 6 HB3 0.02 0.26 -0.11 -0.04 2.02 2.15 1ak7A16 GLN 6 HG2 0.03 -0.27 0.12 -0.04 2.40 2.24 1ak7A16 GLN 6 HG3 0.02 0.08 0.12 -0.04 2.39 2.58 1ak7A16 GLN 6 HE21 0.03 0.07 -0.14 -0.04 6.97 6.89 1ak7A16 GLN 6 HE22 0.02 0.03 -0.04 -0.04 7.69 7.67 1ak7A16 VAL 7 H 0.05 0.08 0.10 -0.55 8.24 7.92 1ak7A16 VAL 7 HA 0.02 -0.15 0.51 -0.75 4.13 3.76 1ak7A16 VAL 7 HB 0.00 0.43 0.07 -0.04 2.12 2.58 1ak7A16 VAL 7 HG13 -0.02 -0.08 0.06 -0.04 0.97 0.89 1ak7A16 VAL 7 HG23 -0.03 0.03 -0.41 -0.04 0.95 0.49 1ak7A16 ALA 8 H 0.01 0.01 0.10 -0.55 8.40 7.97 1ak7A16 ALA 8 HA 0.02 0.31 0.73 -0.75 4.34 4.65 1ak7A16 ALA 8 HB3 0.01 -0.04 -0.25 -0.04 1.41 1.09 1ak7A16 ASP 9 H 0.01 0.01 -0.02 -0.55 8.40 7.85 1ak7A16 ASP 9 HA 0.03 0.06 0.32 -0.75 4.63 4.29 1ak7A16 ASP 9 HB2 -0.00 0.38 0.27 -0.04 2.71 3.31 1ak7A16 ASP 9 HB3 0.00 0.03 0.09 -0.04 2.70 2.78 1ak7A16 GLU 10 H -0.02 0.04 -1.30 -0.55 8.60 6.76 1ak7A16 GLU 10 HA -0.05 0.22 0.28 -0.75 4.29 3.98 1ak7A16 GLU 10 HB2 -0.07 0.13 -0.08 -0.04 2.09 2.03 1ak7A16 GLU 10 HB3 -0.08 -0.12 -0.18 -0.04 1.99 1.56 1ak7A16 GLU 10 HG2 -0.29 0.00 -0.50 -0.04 2.34 1.51 1ak7A16 GLU 10 HG3 -0.31 -0.06 -0.45 -0.04 2.34 1.47 1ak7A16 VAL 11 H 0.01 -0.13 -0.57 -0.55 8.24 7.01 1ak7A16 VAL 11 HA 0.31 0.09 0.37 -0.75 4.13 4.15 1ak7A16 VAL 11 HB 0.34 0.16 -0.10 -0.04 2.12 2.48 1ak7A16 VAL 11 HG13 -0.29 -0.04 0.06 -0.04 0.97 0.66 1ak7A16 VAL 11 HG23 0.06 -0.04 -0.01 -0.04 0.95 0.92 1ak7A16 CYS 12 H 0.15 0.26 -0.43 -0.55 8.50 7.93 1ak7A16 CYS 12 HA 0.52 0.12 0.53 -0.75 4.58 5.00 1ak7A16 CYS 12 HB2 0.16 -0.10 0.10 -0.04 2.97 3.09 1ak7A16 CYS 12 HB3 0.08 0.11 0.08 -0.04 2.97 3.21 1ak7A16 ARG 13 H 0.13 0.17 -1.08 -0.55 8.46 7.13 1ak7A16 ARG 13 HA -0.54 0.20 0.66 -0.75 4.34 3.90 1ak7A16 ARG 13 HB2 -0.34 0.03 0.07 -0.04 1.90 1.62 1ak7A16 ARG 13 HB3 -0.13 -0.03 -0.15 -0.04 1.80 1.44 1ak7A16 ARG 13 HG2 -0.08 -0.14 -0.02 -0.04 1.67 1.38 1ak7A16 ARG 13 HG3 -0.05 0.26 -0.21 -0.04 1.67 1.63 1ak7A16 ARG 13 HD2 0.00 0.00 -0.14 -0.04 3.22 3.04 1ak7A16 ARG 13 HD3 -0.12 0.03 0.10 -0.04 3.22 3.20 1ak7A16 ILE 14 H 0.20 0.03 -0.04 -0.55 8.25 7.89 1ak7A16 ILE 14 HA 0.19 0.31 0.94 -0.75 4.18 4.87 1ak7A16 ILE 14 HB 0.42 -0.14 0.20 -0.04 1.89 2.33 1ak7A16 ILE 14 HG12 -0.16 0.03 -0.09 -0.04 1.49 1.23 1ak7A16 ILE 14 HG13 -0.05 0.15 -0.18 -0.04 1.21 1.08 1ak7A16 ILE 14 HG23 0.48 0.00 0.01 -0.04 0.93 1.39 1ak7A16 ILE 14 HD13 -0.74 -0.05 -0.32 -0.04 0.88 -0.27 1ak7A16 PHE 15 H 0.28 0.27 0.22 -0.55 8.34 8.57 1ak7A16 PHE 15 HA -0.18 0.04 0.31 -0.75 4.62 4.04 1ak7A16 PHE 15 HB2 -0.97 -0.05 -0.03 -0.04 3.15 2.05 1ak7A16 PHE 15 HB3 -0.62 0.10 0.17 -0.04 3.06 2.66 1ak7A16 PHE 15 HD2 -0.11 0.14 -0.14 -0.04 7.28 7.13 1ak7A16 PHE 15 HE2 -0.04 0.00 -0.03 -0.04 7.38 7.27 1ak7A16 PHE 15 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 1ak7A16 TYR 16 H -0.12 -0.09 -0.42 -0.55 8.29 7.12 1ak7A16 TYR 16 HA -1.20 0.01 0.20 -0.75 4.56 2.82 1ak7A16 TYR 16 HB2 -0.23 0.16 -0.09 -0.04 3.06 2.86 1ak7A16 TYR 16 HB3 -0.17 -0.40 -1.01 -0.04 2.98 1.36 1ak7A16 TYR 16 HD2 -0.12 -0.02 -0.33 -0.04 7.15 6.64 1ak7A16 TYR 16 HE2 -0.06 -0.02 -0.04 -0.04 6.85 6.69 1ak7A16 ASP 17 H -0.09 0.13 -1.03 -0.55 8.40 6.86 1ak7A16 ASP 17 HA -1.01 0.12 0.54 -0.75 4.63 3.52 1ak7A16 ASP 17 HB2 0.17 0.13 0.04 -0.04 2.71 3.02 1ak7A16 ASP 17 HB3 -0.05 -0.14 0.16 -0.04 2.70 2.63 1ak7A16 MET 18 H -0.14 -0.02 0.08 -0.55 8.47 7.83 1ak7A16 MET 18 HA -0.12 -0.12 0.29 -0.75 4.52 3.81 1ak7A16 MET 18 HB2 -0.15 0.54 -0.51 -0.04 2.15 1.98 1ak7A16 MET 18 HB3 -0.11 -0.34 0.20 -0.04 2.03 1.74 1ak7A16 MET 18 HG2 -0.02 -0.05 -0.28 -0.04 2.63 2.23 1ak7A16 MET 18 HG3 -0.10 -0.19 -0.01 -0.04 2.56 2.22 1ak7A16 MET 18 HE3 0.07 0.00 -0.41 -0.04 2.10 1.72 1ak7A16 LYS 19 H -0.12 -0.07 0.12 -0.55 8.42 7.80 1ak7A16 LYS 19 HA -0.11 -0.03 0.50 -0.75 4.32 3.92 1ak7A16 LYS 19 HB2 -0.18 0.43 -0.04 -0.04 1.87 2.04 1ak7A16 LYS 19 HB3 -0.12 -0.17 0.01 -0.04 1.79 1.47 1ak7A16 LYS 19 HG2 -0.12 -0.00 -0.03 -0.04 1.46 1.27 1ak7A16 LYS 19 HG3 -0.10 -0.08 0.06 -0.04 1.46 1.31 1ak7A16 LYS 19 HD2 -0.14 -0.18 -0.07 -0.04 1.69 1.27 1ak7A16 LYS 19 HD3 -0.26 0.37 -0.26 -0.04 1.68 1.49 1ak7A16 LYS 19 HE2 -0.04 -0.12 -0.02 -0.04 2.99 2.77 1ak7A16 LYS 19 HE3 -0.03 0.10 -0.03 -0.04 2.99 2.99 1ak7A16 VAL 20 H -0.11 0.24 0.21 -0.55 8.24 8.03 1ak7A16 VAL 20 HA -0.10 0.06 0.42 -0.75 4.13 3.76 1ak7A16 VAL 20 HB -0.13 -0.13 0.22 -0.04 2.12 2.05 1ak7A16 VAL 20 HG13 -0.10 0.00 0.12 -0.04 0.97 0.95 1ak7A16 VAL 20 HG23 -0.09 0.04 -0.18 -0.04 0.95 0.68 1ak7A16 ARG 21 H -0.08 0.07 -0.07 -0.55 8.46 7.82 1ak7A16 ARG 21 HA -0.06 0.20 0.57 -0.75 4.34 4.30 1ak7A16 ARG 21 HB2 -0.06 -0.08 0.07 -0.04 1.90 1.79 1ak7A16 ARG 21 HB3 -0.05 0.05 0.07 -0.04 1.80 1.82 1ak7A16 ARG 21 HG2 -0.04 0.02 0.04 -0.04 1.67 1.65 1ak7A16 ARG 21 HG3 -0.05 0.05 -0.01 -0.04 1.67 1.62 1ak7A16 ARG 21 HD2 -0.06 -0.06 -0.02 -0.04 3.22 3.03 1ak7A16 ARG 21 HD3 -0.05 0.01 -0.00 -0.04 3.22 3.14 1ak7A16 LYS 22 H -0.10 0.20 -0.76 -0.55 8.42 7.21 1ak7A16 LYS 22 HA -0.09 0.07 0.51 -0.75 4.32 4.06 1ak7A16 LYS 22 HB2 -0.15 -0.06 0.02 -0.04 1.87 1.64 1ak7A16 LYS 22 HB3 -0.15 0.17 0.19 -0.04 1.79 1.97 1ak7A16 LYS 22 HG2 -0.19 0.07 -0.05 -0.04 1.46 1.25 1ak7A16 LYS 22 HG3 -0.14 -0.15 -0.55 -0.04 1.46 0.58 1ak7A16 LYS 22 HD2 -0.32 0.08 -0.04 -0.04 1.69 1.37 1ak7A16 LYS 22 HD3 -0.47 -0.06 -0.02 -0.04 1.68 1.09 1ak7A16 LYS 22 HE2 -0.15 -0.11 -0.07 -0.04 2.99 2.62 1ak7A16 LYS 22 HE3 -0.17 -0.04 -0.01 -0.04 2.99 2.73 1ak7A16 CYS 23 H -0.09 0.26 -0.05 -0.55 8.50 8.06 1ak7A16 CYS 23 HA -0.06 -0.11 0.28 -0.75 4.58 3.94 1ak7A16 CYS 23 HB2 -0.04 -0.24 -0.24 -0.04 2.97 2.40 1ak7A16 CYS 23 HB3 -0.06 0.24 0.22 -0.04 2.97 3.33 1ak7A16 SER 24 H -0.04 0.04 0.15 -0.55 8.46 8.06 1ak7A16 SER 24 HA -0.03 0.10 0.37 -0.75 4.49 4.18 1ak7A16 SER 24 HB2 -0.02 -0.00 0.20 -0.04 3.95 4.09 1ak7A16 SER 24 HB3 -0.01 -0.09 0.15 -0.04 3.93 3.93 1ak7A16 THR 25 H -0.02 0.09 -0.13 -0.55 8.28 7.67 1ak7A16 THR 25 HA -0.02 0.33 0.81 -0.75 4.39 4.76 1ak7A16 THR 25 HB -0.01 0.05 -0.08 -0.04 4.32 4.24 1ak7A16 THR 25 HG23 -0.01 -0.05 0.03 -0.04 1.22 1.15 1ak7A16 PRO 26 HA -0.02 0.05 0.13 -0.51 4.44 4.09 1ak7A16 PRO 26 HB2 -0.02 -0.02 -0.11 -0.04 2.28 2.09 1ak7A16 PRO 26 HB3 -0.04 0.22 0.06 -0.04 2.02 2.22 1ak7A16 PRO 26 HG2 -0.02 0.00 -0.01 -0.04 2.03 1.96 1ak7A16 PRO 26 HG3 -0.03 0.14 0.04 -0.04 2.03 2.14 1ak7A16 PRO 26 HD2 -0.02 0.05 0.18 -0.04 3.68 3.86 1ak7A16 PRO 26 HD3 -0.03 0.51 0.02 -0.04 3.65 4.11 1ak7A16 GLU 27 H -0.01 0.14 -0.58 -0.55 8.60 7.61 1ak7A16 GLU 27 HA -0.00 0.08 0.19 -0.75 4.29 3.80 1ak7A16 GLU 27 HB2 -0.01 -0.03 -0.02 -0.04 2.09 1.99 1ak7A16 GLU 27 HB3 -0.00 0.04 -0.09 -0.04 1.99 1.90 1ak7A16 GLU 27 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 1ak7A16 GLU 27 HG3 -0.01 0.01 -0.00 -0.04 2.34 2.30 1ak7A16 GLU 28 H -0.01 -0.01 -0.98 -0.55 8.60 7.06 1ak7A16 GLU 28 HA 0.01 0.22 0.81 -0.75 4.29 4.57 1ak7A16 GLU 28 HB2 0.01 0.02 -0.07 -0.04 2.09 2.00 1ak7A16 GLU 28 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 1ak7A16 GLU 28 HG2 -0.00 -0.07 -0.26 -0.04 2.34 1.97 1ak7A16 GLU 28 HG3 -0.00 0.28 0.09 -0.04 2.34 2.66 1ak7A16 ILE 29 H -0.01 0.16 0.05 -0.55 8.25 7.90 1ak7A16 ILE 29 HA -0.00 0.19 1.00 -0.75 4.18 4.61 1ak7A16 ILE 29 HB -0.04 0.08 0.12 -0.04 1.89 2.01 1ak7A16 ILE 29 HG12 -0.03 -0.03 -0.29 -0.04 1.49 1.11 1ak7A16 ILE 29 HG13 -0.03 -0.17 0.00 -0.04 1.21 0.97 1ak7A16 ILE 29 HG23 0.01 -0.00 -0.29 -0.04 0.93 0.61 1ak7A16 ILE 29 HD13 -0.01 -0.12 0.03 -0.04 0.88 0.75 1ak7A16 LYS 30 H -0.00 0.17 -0.71 -0.55 8.42 7.33 1ak7A16 LYS 30 HA -0.01 -0.05 0.35 -0.75 4.32 3.84 1ak7A16 LYS 30 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.90 1ak7A16 LYS 30 HB3 -0.02 -0.08 -0.31 -0.04 1.79 1.33 1ak7A16 LYS 30 HG2 -0.00 0.15 -0.36 -0.04 1.46 1.20 1ak7A16 LYS 30 HG3 0.00 -0.15 -0.38 -0.04 1.46 0.90 1ak7A16 LYS 30 HD2 -0.01 -0.10 -0.36 -0.04 1.69 1.18 1ak7A16 LYS 30 HD3 -0.01 -0.01 -0.30 -0.04 1.68 1.32 1ak7A16 LYS 30 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1ak7A16 LYS 30 HE3 -0.01 -0.00 -0.08 -0.04 2.99 2.86 1ak7A16 LYS 31 H 0.01 0.09 -0.46 -0.55 8.42 7.50 1ak7A16 LYS 31 HA 0.02 0.14 0.93 -0.75 4.32 4.66 1ak7A16 LYS 31 HB2 0.01 0.00 -0.06 -0.04 1.87 1.78 1ak7A16 LYS 31 HB3 0.01 0.17 0.17 -0.04 1.79 2.10 1ak7A16 LYS 31 HG2 0.01 0.02 0.14 -0.04 1.46 1.59 1ak7A16 LYS 31 HG3 0.02 -0.07 0.28 -0.04 1.46 1.65 1ak7A16 LYS 31 HD2 0.01 -0.03 0.04 -0.04 1.69 1.67 1ak7A16 LYS 31 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 1ak7A16 LYS 31 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 1ak7A16 LYS 31 HE3 0.01 0.11 0.01 -0.04 2.99 3.08 1ak7A16 ARG 32 H 0.02 -0.07 -0.18 -0.55 8.46 7.68 1ak7A16 ARG 32 HA 0.03 0.20 0.92 -0.75 4.34 4.73 1ak7A16 ARG 32 HB2 0.03 0.16 0.21 -0.04 1.90 2.26 1ak7A16 ARG 32 HB3 0.04 0.03 0.28 -0.04 1.80 2.10 1ak7A16 ARG 32 HG2 0.03 -0.04 0.04 -0.04 1.67 1.66 1ak7A16 ARG 32 HG3 0.02 0.04 0.10 -0.04 1.67 1.79 1ak7A16 ARG 32 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.16 1ak7A16 ARG 32 HD3 0.02 -0.14 -0.22 -0.04 3.22 2.84 1ak7A16 LYS 33 H 0.05 0.11 -0.33 -0.55 8.42 7.69 1ak7A16 LYS 33 HA 0.09 -0.20 0.31 -0.75 4.32 3.77 1ak7A16 LYS 33 HB2 0.09 -0.01 -0.06 -0.04 1.87 1.85 1ak7A16 LYS 33 HB3 0.06 -0.01 -0.33 -0.04 1.79 1.48 1ak7A16 LYS 33 HG2 0.08 0.17 0.19 -0.04 1.46 1.86 1ak7A16 LYS 33 HG3 0.11 0.05 -0.26 -0.04 1.46 1.32 1ak7A16 LYS 33 HD2 0.10 -0.04 -0.08 -0.04 1.69 1.63 1ak7A16 LYS 33 HD3 0.07 -0.01 -0.06 -0.04 1.68 1.63 1ak7A16 LYS 33 HE2 0.08 0.06 -0.00 -0.04 2.99 3.09 1ak7A16 LYS 33 HE3 0.09 -0.06 -0.03 -0.04 2.99 2.95 1ak7A16 LYS 34 H 0.10 -0.25 0.10 -0.55 8.42 7.81 1ak7A16 LYS 34 HA 0.10 0.36 0.96 -0.75 4.32 4.98 1ak7A16 LYS 34 HB2 0.01 -0.22 0.16 -0.04 1.87 1.78 1ak7A16 LYS 34 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1ak7A16 LYS 34 HG2 0.02 0.17 -0.22 -0.04 1.46 1.38 1ak7A16 LYS 34 HG3 0.04 -0.19 -0.78 -0.04 1.46 0.49 1ak7A16 LYS 34 HD2 -0.00 -0.13 -0.32 -0.04 1.69 1.20 1ak7A16 LYS 34 HD3 -0.03 -0.04 -0.11 -0.04 1.68 1.46 1ak7A16 LYS 34 HE2 -0.02 -0.14 -0.31 -0.04 2.99 2.48 1ak7A16 LYS 34 HE3 -0.05 0.39 -0.52 -0.04 2.99 2.77 1ak7A16 ALA 35 H 0.11 -0.22 0.31 -0.55 8.40 8.05 1ak7A16 ALA 35 HA 0.21 0.43 0.79 -0.75 4.34 5.02 1ak7A16 ALA 35 HB3 0.39 -0.08 0.30 -0.04 1.41 1.97 1ak7A16 VAL 36 H 0.40 0.14 -0.06 -0.55 8.24 8.17 1ak7A16 VAL 36 HA 0.29 0.16 0.55 -0.75 4.13 4.38 1ak7A16 VAL 36 HB 0.53 -0.09 -0.14 -0.04 2.12 2.37 1ak7A16 VAL 36 HG13 0.22 0.04 -0.05 -0.04 0.97 1.13 1ak7A16 VAL 36 HG23 0.39 -0.08 0.06 -0.04 0.95 1.28 1ak7A16 ILE 37 H 0.21 0.29 -0.26 -0.55 8.25 7.94 1ak7A16 ILE 37 HA 0.01 0.46 1.32 -0.75 4.18 5.22 1ak7A16 ILE 37 HB -0.03 0.05 -0.05 -0.04 1.89 1.82 1ak7A16 ILE 37 HG12 0.10 -0.03 -0.31 -0.04 1.49 1.20 1ak7A16 ILE 37 HG13 0.06 -0.24 -0.25 -0.04 1.21 0.74 1ak7A16 ILE 37 HG23 0.02 0.08 -0.22 -0.04 0.93 0.76 1ak7A16 ILE 37 HD13 -0.74 0.05 -0.13 -0.04 0.88 0.02 1ak7A16 PHE 38 H -0.85 0.51 0.20 -0.55 8.34 7.65 1ak7A16 PHE 38 HA 0.12 0.09 0.79 -0.75 4.62 4.86 1ak7A16 PHE 38 HB2 0.13 -0.28 -0.38 -0.04 3.15 2.58 1ak7A16 PHE 38 HB3 0.14 -0.04 0.07 -0.04 3.06 3.19 1ak7A16 PHE 38 HD2 0.20 -0.17 -0.21 -0.04 7.28 7.05 1ak7A16 PHE 38 HE2 0.34 -0.08 -0.01 -0.04 7.38 7.58 1ak7A16 PHE 38 HZ 0.63 -0.06 -0.09 -0.04 7.32 7.76 1ak7A16 CYS 39 H 0.32 -0.05 -0.12 -0.55 8.50 8.10 1ak7A16 CYS 39 HA 0.15 0.09 0.99 -0.75 4.58 5.05 1ak7A16 CYS 39 HB2 0.08 0.05 -0.01 -0.04 2.97 3.05 1ak7A16 CYS 39 HB3 0.08 0.04 -0.05 -0.04 2.97 3.01 1ak7A16 LEU 40 H 0.14 0.22 0.13 -0.55 8.37 8.31 1ak7A16 LEU 40 HA 0.15 0.35 0.59 -0.75 4.35 4.70 1ak7A16 LEU 40 HB2 0.07 -0.04 -0.02 -0.04 1.64 1.60 1ak7A16 LEU 40 HB3 0.09 -0.21 0.12 -0.04 1.64 1.59 1ak7A16 LEU 40 HG 0.23 -0.20 -0.87 -0.04 1.64 0.75 1ak7A16 LEU 40 HD13 0.06 -0.03 -0.06 -0.04 0.93 0.86 1ak7A16 LEU 40 HD23 0.21 0.02 0.06 -0.04 0.89 1.14 1ak7A16 SER 41 H 0.08 0.61 -0.06 -0.55 8.46 8.54 1ak7A16 SER 41 HA 0.05 -0.01 0.29 -0.75 4.49 4.07 1ak7A16 SER 41 HB2 0.03 0.00 0.11 -0.04 3.95 4.06 1ak7A16 SER 41 HB3 0.05 0.03 0.02 -0.04 3.93 3.99 1ak7A16 ALA 42 H 0.03 0.11 0.13 -0.55 8.40 8.12 1ak7A16 ALA 42 HA 0.02 0.09 0.48 -0.75 4.34 4.18 1ak7A16 ALA 42 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 1ak7A16 ASP 43 H 0.01 0.16 0.14 -0.55 8.40 8.17 1ak7A16 ASP 43 HA 0.01 -0.00 0.34 -0.75 4.63 4.22 1ak7A16 ASP 43 HB2 0.01 -0.09 -0.36 -0.04 2.71 2.23 1ak7A16 ASP 43 HB3 0.01 0.17 0.16 -0.04 2.70 3.00 1ak7A16 LYS 44 H 0.02 0.29 -1.01 -0.55 8.42 7.17 1ak7A16 LYS 44 HA 0.03 -0.01 0.20 -0.75 4.32 3.78 1ak7A16 LYS 44 HB2 0.00 0.06 -0.49 -0.04 1.87 1.40 1ak7A16 LYS 44 HB3 0.00 -0.08 0.17 -0.04 1.79 1.84 1ak7A16 LYS 44 HG2 -0.03 -0.07 -0.07 -0.04 1.46 1.24 1ak7A16 LYS 44 HG3 -0.00 0.01 -0.06 -0.04 1.46 1.37 1ak7A16 LYS 44 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.54 1ak7A16 LYS 44 HD3 0.02 0.13 -0.07 -0.04 1.68 1.72 1ak7A16 LYS 44 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.84 1ak7A16 LYS 44 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.81 1ak7A16 LYS 45 H 0.06 0.15 -0.08 -0.55 8.42 8.00 1ak7A16 LYS 45 HA 0.05 0.10 0.37 -0.75 4.32 4.08 1ak7A16 LYS 45 HB2 0.03 -0.00 -0.29 -0.04 1.87 1.57 1ak7A16 LYS 45 HB3 0.03 -0.18 0.12 -0.04 1.79 1.73 1ak7A16 LYS 45 HG2 0.03 0.15 0.05 -0.04 1.46 1.64 1ak7A16 LYS 45 HG3 0.02 0.11 -0.64 -0.04 1.46 0.91 1ak7A16 LYS 45 HD2 0.02 -0.07 -0.07 -0.04 1.69 1.52 1ak7A16 LYS 45 HD3 0.02 0.03 -0.07 -0.04 1.68 1.62 1ak7A16 LYS 45 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 1ak7A16 LYS 45 HE3 0.02 0.04 -0.25 -0.04 2.99 2.75 1ak7A16 CYS 46 H 0.04 0.30 0.10 -0.55 8.50 8.40 1ak7A16 CYS 46 HA 0.05 -0.22 0.25 -0.75 4.58 3.90 1ak7A16 CYS 46 HB2 0.05 -0.08 -0.09 -0.04 2.97 2.81 1ak7A16 CYS 46 HB3 0.04 -0.15 -1.03 -0.04 2.97 1.78 1ak7A16 ILE 47 H 0.07 -0.22 0.17 -0.55 8.25 7.73 1ak7A16 ILE 47 HA 0.20 0.44 0.50 -0.75 4.18 4.57 1ak7A16 ILE 47 HB 0.10 -0.13 0.26 -0.04 1.89 2.07 1ak7A16 ILE 47 HG12 0.56 -0.00 0.08 -0.04 1.49 2.08 1ak7A16 ILE 47 HG13 0.50 0.14 0.15 -0.04 1.21 1.95 1ak7A16 ILE 47 HG23 0.03 -0.06 -0.09 -0.04 0.93 0.77 1ak7A16 ILE 47 HD13 0.25 -0.01 0.08 -0.04 0.88 1.16 1ak7A16 ILE 48 H 0.43 0.25 -0.06 -0.55 8.25 8.31 1ak7A16 ILE 48 HA 0.02 0.07 0.24 -0.75 4.18 3.75 1ak7A16 ILE 48 HB 0.12 0.14 -1.11 -0.04 1.89 1.00 1ak7A16 ILE 48 HG12 0.04 0.01 0.00 -0.04 1.49 1.50 1ak7A16 ILE 48 HG13 0.05 0.04 -0.10 -0.04 1.21 1.16 1ak7A16 ILE 48 HG23 0.19 -0.02 -0.26 -0.04 0.93 0.79 1ak7A16 ILE 48 HD13 0.07 0.10 -0.21 -0.04 0.88 0.79 1ak7A16 VAL 49 H 0.08 0.25 -0.14 -0.55 8.24 7.87 1ak7A16 VAL 49 HA 0.30 0.02 0.46 -0.75 4.13 4.15 1ak7A16 VAL 49 HB -0.07 0.09 -0.11 -0.04 2.12 1.99 1ak7A16 VAL 49 HG13 0.01 0.00 0.03 -0.04 0.97 0.97 1ak7A16 VAL 49 HG23 0.13 0.01 -0.03 -0.04 0.95 1.02 1ak7A16 GLU 50 H 0.17 0.04 -0.10 -0.55 8.60 8.16 1ak7A16 GLU 50 HA 0.08 0.17 0.73 -0.75 4.29 4.51 1ak7A16 GLU 50 HB2 0.06 -0.03 -0.19 -0.04 2.09 1.89 1ak7A16 GLU 50 HB3 0.07 0.06 0.17 -0.04 1.99 2.25 1ak7A16 GLU 50 HG2 0.04 0.00 0.01 -0.04 2.34 2.35 1ak7A16 GLU 50 HG3 0.05 0.03 -0.00 -0.04 2.34 2.38 1ak7A16 GLU 51 H 0.09 -0.01 0.06 -0.55 8.60 8.20 1ak7A16 GLU 51 HA 0.05 0.14 0.47 -0.75 4.29 4.20 1ak7A16 GLU 51 HB2 0.06 0.05 0.06 -0.04 2.09 2.23 1ak7A16 GLU 51 HB3 0.11 -0.31 -0.68 -0.04 1.99 1.07 1ak7A16 GLU 51 HG2 0.10 0.06 -0.20 -0.04 2.34 2.26 1ak7A16 GLU 51 HG3 0.09 -0.08 -0.30 -0.04 2.34 2.01 1ak7A16 GLY 52 H 0.09 -0.17 0.13 -0.55 8.43 7.93 1ak7A16 GLY 52 HA2 0.06 -0.01 0.30 -0.51 4.01 3.86 1ak7A16 GLY 52 HA3 0.04 0.20 0.73 -0.51 4.01 4.48 1ak7A16 LYS 53 H 0.11 0.10 0.11 -0.55 8.42 8.18 1ak7A16 LYS 53 HA 0.01 0.19 0.79 -0.75 4.32 4.56 1ak7A16 LYS 53 HB2 0.09 -0.12 0.30 -0.04 1.87 2.09 1ak7A16 LYS 53 HB3 -0.08 0.00 0.01 -0.04 1.79 1.68 1ak7A16 LYS 53 HG2 0.04 -0.25 -1.11 -0.04 1.46 0.10 1ak7A16 LYS 53 HG3 0.05 0.12 -0.19 -0.04 1.46 1.41 1ak7A16 LYS 53 HD2 0.01 -0.04 -0.17 -0.04 1.69 1.44 1ak7A16 LYS 53 HD3 -0.10 -0.04 -0.23 -0.04 1.68 1.28 1ak7A16 LYS 53 HE2 -0.16 -0.11 -0.06 -0.04 2.99 2.62 1ak7A16 LYS 53 HE3 -0.04 0.09 0.25 -0.04 2.99 3.24 1ak7A16 GLU 54 H 0.07 0.29 0.00 -0.55 8.60 8.42 1ak7A16 GLU 54 HA 0.25 -0.05 -0.00 -0.75 4.29 3.73 1ak7A16 GLU 54 HB2 0.17 0.21 0.18 -0.04 2.09 2.61 1ak7A16 GLU 54 HB3 0.13 -0.07 -0.44 -0.04 1.99 1.57 1ak7A16 GLU 54 HG2 0.17 -0.25 -0.55 -0.04 2.34 1.67 1ak7A16 GLU 54 HG3 0.13 -0.00 -0.17 -0.04 2.34 2.25 1ak7A16 ILE 55 H 0.34 0.00 -0.08 -0.55 8.25 7.95 1ak7A16 ILE 55 HA 0.39 0.21 0.56 -0.75 4.18 4.59 1ak7A16 ILE 55 HB 0.49 0.01 0.15 -0.04 1.89 2.49 1ak7A16 ILE 55 HG12 0.27 -0.00 -0.09 -0.04 1.49 1.63 1ak7A16 ILE 55 HG13 0.64 0.08 -0.04 -0.04 1.21 1.84 1ak7A16 ILE 55 HG23 0.38 0.05 -0.03 -0.04 0.93 1.29 1ak7A16 ILE 55 HD13 0.16 -0.01 -0.01 -0.04 0.88 0.97 1ak7A16 LEU 56 H 0.22 -0.12 0.23 -0.55 8.37 8.15 1ak7A16 LEU 56 HA 0.10 -0.27 0.38 -0.75 4.35 3.81 1ak7A16 LEU 56 HB2 0.09 0.15 -0.00 -0.04 1.64 1.83 1ak7A16 LEU 56 HB3 0.06 0.07 0.41 -0.04 1.64 2.15 1ak7A16 LEU 56 HG 0.05 0.06 0.02 -0.04 1.64 1.73 1ak7A16 LEU 56 HD13 0.03 0.13 0.28 -0.04 0.93 1.33 1ak7A16 LEU 56 HD23 0.05 -0.09 -0.13 -0.04 0.89 0.68 1ak7A16 VAL 57 H 0.13 -0.15 0.19 -0.55 8.24 7.87 1ak7A16 VAL 57 HA 0.06 0.11 0.39 -0.75 4.13 3.94 1ak7A16 VAL 57 HB -0.08 0.21 0.12 -0.04 2.12 2.33 1ak7A16 VAL 57 HG13 -0.06 -0.07 0.11 -0.04 0.97 0.91 1ak7A16 VAL 57 HG23 -0.02 0.07 0.00 -0.04 0.95 0.97 1ak7A16 GLY 58 H 0.02 0.31 0.45 -0.55 8.43 8.66 1ak7A16 GLY 58 HA2 0.01 -0.00 0.34 -0.51 4.01 3.84 1ak7A16 GLY 58 HA3 0.01 0.08 0.29 -0.51 4.01 3.87 1ak7A16 ASP 59 H 0.03 0.47 -0.19 -0.55 8.40 8.16 1ak7A16 ASP 59 HA -0.00 0.02 0.23 -0.75 4.63 4.12 1ak7A16 ASP 59 HB2 0.04 -0.08 -0.33 -0.04 2.71 2.29 1ak7A16 ASP 59 HB3 -0.05 -0.17 -0.20 -0.04 2.70 2.24 1ak7A16 VAL 60 H 0.05 0.12 -0.78 -0.55 8.24 7.07 1ak7A16 VAL 60 HA 0.02 -0.40 0.13 -0.75 4.13 3.13 1ak7A16 VAL 60 HB 0.05 0.30 0.09 -0.04 2.12 2.52 1ak7A16 VAL 60 HG13 0.09 -0.04 -0.43 -0.04 0.97 0.55 1ak7A16 VAL 60 HG23 0.17 -0.09 -0.03 -0.04 0.95 0.97 1ak7A16 GLY 61 H -0.02 -0.34 -0.34 -0.55 8.43 7.18 1ak7A16 GLY 61 HA2 0.01 -0.01 0.27 -0.51 4.01 3.77 1ak7A16 GLY 61 HA3 0.01 0.21 0.81 -0.51 4.01 4.52 1ak7A16 VAL 62 H -0.03 -0.07 0.10 -0.55 8.24 7.69 1ak7A16 VAL 62 HA -0.01 0.22 0.92 -0.75 4.13 4.50 1ak7A16 VAL 62 HB -0.03 -0.11 0.26 -0.04 2.12 2.19 1ak7A16 VAL 62 HG13 -0.02 -0.00 0.03 -0.04 0.97 0.94 1ak7A16 VAL 62 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 1ak7A16 THR 63 H -0.07 0.14 0.15 -0.55 8.28 7.96 1ak7A16 THR 63 HA -0.05 0.19 0.60 -0.75 4.39 4.38 1ak7A16 THR 63 HB -0.17 -0.04 -0.00 -0.04 4.32 4.07 1ak7A16 THR 63 HG23 -0.04 0.01 0.07 -0.04 1.22 1.22 1ak7A16 ILE 64 H -0.10 -0.12 -0.30 -0.55 8.25 7.18 1ak7A16 ILE 64 HA -0.10 0.26 0.79 -0.75 4.18 4.37 1ak7A16 ILE 64 HB -0.03 -0.14 0.07 -0.04 1.89 1.74 1ak7A16 ILE 64 HG12 -0.30 -0.06 -0.31 -0.04 1.49 0.78 1ak7A16 ILE 64 HG13 -0.09 0.09 -0.92 -0.04 1.21 0.25 1ak7A16 ILE 64 HG23 -0.32 0.02 -0.10 -0.04 0.93 0.49 1ak7A16 ILE 64 HD13 -0.21 0.04 -0.22 -0.04 0.88 0.44 1ak7A16 THR 65 H 0.03 -0.08 0.09 -0.55 8.28 7.77 1ak7A16 THR 65 HA 0.02 0.21 0.46 -0.75 4.39 4.33 1ak7A16 THR 65 HB 0.05 0.01 -0.11 -0.04 4.32 4.22 1ak7A16 THR 65 HG23 0.01 0.08 0.05 -0.04 1.22 1.32 1ak7A16 ASP 66 H 0.10 -0.19 0.10 -0.55 8.40 7.86 1ak7A16 ASP 66 HA 0.12 0.11 0.37 -0.75 4.63 4.47 1ak7A16 ASP 66 HB2 0.09 0.08 0.31 -0.04 2.71 3.14 1ak7A16 ASP 66 HB3 0.09 -0.04 -0.73 -0.04 2.70 1.98 1ak7A16 PRO 67 HA 0.49 0.24 0.55 -0.51 4.44 5.21 1ak7A16 PRO 67 HB2 0.30 -0.33 0.29 -0.04 2.28 2.50 1ak7A16 PRO 67 HB3 0.29 0.14 0.12 -0.04 2.02 2.52 1ak7A16 PRO 67 HG2 0.07 -0.09 0.10 -0.04 2.03 2.07 1ak7A16 PRO 67 HG3 0.11 0.18 0.05 -0.04 2.03 2.33 1ak7A16 PRO 67 HD2 0.10 -0.23 0.14 -0.04 3.68 3.65 1ak7A16 PRO 67 HD3 0.12 0.29 -0.02 -0.04 3.65 3.99 1ak7A16 PHE 68 H 0.23 -0.10 0.22 -0.55 8.34 8.13 1ak7A16 PHE 68 HA -0.32 0.13 0.57 -0.75 4.62 4.24 1ak7A16 PHE 68 HB2 -0.50 0.05 0.02 -0.04 3.15 2.67 1ak7A16 PHE 68 HB3 0.01 0.08 -0.38 -0.04 3.06 2.73 1ak7A16 PHE 68 HD2 -0.06 -0.07 -0.07 -0.04 7.28 7.05 1ak7A16 PHE 68 HE2 -0.09 -0.10 -0.05 -0.04 7.38 7.09 1ak7A16 PHE 68 HZ -0.05 0.04 -0.22 -0.04 7.32 7.05 1ak7A16 LYS 69 H -0.78 -0.03 0.20 -0.55 8.42 7.25 1ak7A16 LYS 69 HA -1.36 0.14 0.36 -0.75 4.32 2.70 1ak7A16 LYS 69 HB2 -0.32 0.12 0.07 -0.04 1.87 1.70 1ak7A16 LYS 69 HB3 -0.38 -0.02 0.19 -0.04 1.79 1.53 1ak7A16 LYS 69 HG2 -0.16 -0.28 0.08 -0.04 1.46 1.06 1ak7A16 LYS 69 HG3 -0.16 0.16 -0.13 -0.04 1.46 1.29 1ak7A16 LYS 69 HD2 -0.04 -0.02 0.04 -0.04 1.69 1.63 1ak7A16 LYS 69 HD3 -0.05 0.10 -0.01 -0.04 1.68 1.67 1ak7A16 LYS 69 HE2 -0.12 0.04 0.00 -0.04 2.99 2.87 1ak7A16 LYS 69 HE3 -0.08 -0.06 0.06 -0.04 2.99 2.86 1ak7A16 HIS 70 H -0.13 -0.02 -0.38 -0.55 8.41 7.33 1ak7A16 HIS 70 HA -0.16 0.13 0.39 -0.75 4.63 4.23 1ak7A16 HIS 70 HB2 -0.07 0.18 0.07 -0.04 3.26 3.39 1ak7A16 HIS 70 HB3 -0.08 -0.17 0.03 -0.04 3.20 2.94 1ak7A16 HIS 70 HD2 -0.06 0.07 -0.09 -0.04 6.97 6.85 1ak7A16 HIS 70 HE1 0.06 0.00 -0.10 -0.04 7.75 7.66 1ak7A16 PHE 71 H -0.07 0.10 -0.11 -0.55 8.34 7.70 1ak7A16 PHE 71 HA -0.82 0.02 0.29 -0.75 4.62 3.36 1ak7A16 PHE 71 HB2 -0.21 -0.14 0.05 -0.04 3.15 2.81 1ak7A16 PHE 71 HB3 -0.43 0.09 0.14 -0.04 3.06 2.82 1ak7A16 PHE 71 HD2 -0.22 -0.06 -0.22 -0.04 7.28 6.74 1ak7A16 PHE 71 HE2 -0.48 -0.02 -0.21 -0.04 7.38 6.63 1ak7A16 PHE 71 HZ -0.48 0.07 -0.12 -0.04 7.32 6.75 1ak7A16 VAL 72 H -0.45 0.33 -0.76 -0.55 8.24 6.81 1ak7A16 VAL 72 HA -0.82 0.04 0.49 -0.75 4.13 3.09 1ak7A16 VAL 72 HB -0.40 -0.04 0.11 -0.04 2.12 1.75 1ak7A16 VAL 72 HG13 -0.72 -0.02 -0.11 -0.04 0.97 0.09 1ak7A16 VAL 72 HG23 -0.34 -0.05 0.04 -0.04 0.95 0.56 1ak7A16 GLY 73 H -0.43 0.40 -0.01 -0.55 8.43 7.84 1ak7A16 GLY 73 HA2 -0.21 -0.01 0.30 -0.51 4.01 3.57 1ak7A16 GLY 73 HA3 -0.24 -0.03 0.33 -0.51 4.01 3.56 1ak7A16 MET 74 H -0.57 0.11 -0.74 -0.55 8.47 6.73 1ak7A16 MET 74 HA -0.21 0.01 0.39 -0.75 4.52 3.95 1ak7A16 MET 74 HB2 -0.67 0.26 0.13 -0.04 2.15 1.82 1ak7A16 MET 74 HB3 -0.25 -0.12 0.07 -0.04 2.03 1.69 1ak7A16 MET 74 HG2 -0.22 0.03 -0.06 -0.04 2.63 2.34 1ak7A16 MET 74 HG3 -0.72 -0.01 -0.01 -0.04 2.56 1.78 1ak7A16 MET 74 HE3 0.04 0.01 -0.08 -0.04 2.10 2.02 1ak7A16 LEU 75 H -0.75 0.18 -0.14 -0.55 8.37 7.11 1ak7A16 LEU 75 HA -0.28 0.03 0.47 -0.75 4.35 3.81 1ak7A16 LEU 75 HB2 -1.35 -0.06 0.28 -0.04 1.64 0.47 1ak7A16 LEU 75 HB3 -3.00 0.04 0.09 -0.04 1.64 -1.27 1ak7A16 LEU 75 HG -1.43 0.19 0.17 -0.04 1.64 0.54 1ak7A16 LEU 75 HD13 -1.19 -0.07 -0.10 -0.04 0.93 -0.46 1ak7A16 LEU 75 HD23 -0.81 -0.02 -0.05 -0.04 0.89 -0.03 1ak7A16 PRO 76 HA 0.09 0.17 0.50 -0.51 4.44 4.69 1ak7A16 PRO 76 HB2 0.07 -0.44 0.21 -0.04 2.28 2.08 1ak7A16 PRO 76 HB3 0.03 0.13 0.12 -0.04 2.02 2.26 1ak7A16 PRO 76 HG2 0.10 -0.14 -0.03 -0.04 2.03 1.92 1ak7A16 PRO 76 HG3 0.04 0.10 0.07 -0.04 2.03 2.21 1ak7A16 PRO 76 HD2 0.40 0.20 0.18 -0.04 3.68 4.41 1ak7A16 PRO 76 HD3 0.02 0.51 0.45 -0.04 3.65 4.59 1ak7A16 GLU 77 H 0.07 0.09 0.17 -0.55 8.60 8.39 1ak7A16 GLU 77 HA -0.02 0.25 0.88 -0.75 4.29 4.65 1ak7A16 GLU 77 HB2 -0.01 0.03 -0.04 -0.04 2.09 2.03 1ak7A16 GLU 77 HB3 -0.01 -0.06 0.09 -0.04 1.99 1.97 1ak7A16 GLU 77 HG2 0.15 0.11 -0.23 -0.04 2.34 2.33 1ak7A16 GLU 77 HG3 0.07 -0.03 0.02 -0.04 2.34 2.36 1ak7A16 LYS 78 H 0.01 0.02 0.05 -0.55 8.42 7.95 1ak7A16 LYS 78 HA -0.08 0.19 0.56 -0.75 4.32 4.23 1ak7A16 LYS 78 HB2 -0.04 0.04 0.10 -0.04 1.87 1.92 1ak7A16 LYS 78 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.71 1ak7A16 LYS 78 HG2 -0.02 0.03 -0.26 -0.04 1.46 1.17 1ak7A16 LYS 78 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.42 1ak7A16 LYS 78 HD2 0.01 -0.16 0.09 -0.04 1.69 1.59 1ak7A16 LYS 78 HD3 0.02 0.07 -0.12 -0.04 1.68 1.61 1ak7A16 LYS 78 HE2 0.01 0.04 0.03 -0.04 2.99 3.03 1ak7A16 LYS 78 HE3 0.01 0.06 -0.03 -0.04 2.99 2.99 1ak7A16 ASP 79 H -0.07 0.20 -0.55 -0.55 8.40 7.42 1ak7A16 ASP 79 HA -0.10 0.01 0.64 -0.75 4.63 4.43 1ak7A16 ASP 79 HB2 0.07 0.07 -0.05 -0.04 2.71 2.76 1ak7A16 ASP 79 HB3 0.02 -0.02 -0.13 -0.04 2.70 2.53 1ak7A16 CYS 80 H -0.22 -0.01 0.01 -0.55 8.50 7.74 1ak7A16 CYS 80 HA -0.51 0.06 0.37 -0.75 4.58 3.75 1ak7A16 CYS 80 HB2 -0.50 -0.33 0.29 -0.04 2.97 2.39 1ak7A16 CYS 80 HB3 0.06 0.26 0.22 -0.04 2.97 3.47 1ak7A16 ARG 81 H 0.15 -0.10 0.10 -0.55 8.46 8.06 1ak7A16 ARG 81 HA 0.02 -0.09 0.68 -0.75 4.34 4.19 1ak7A16 ARG 81 HB2 0.19 0.39 -0.08 -0.04 1.90 2.36 1ak7A16 ARG 81 HB3 -0.01 -0.08 -0.27 -0.04 1.80 1.41 1ak7A16 ARG 81 HG2 0.08 0.03 -0.46 -0.04 1.67 1.28 1ak7A16 ARG 81 HG3 0.08 -0.23 -1.00 -0.04 1.67 0.48 1ak7A16 ARG 81 HD2 0.01 -0.17 -0.36 -0.04 3.22 2.66 1ak7A16 ARG 81 HD3 0.07 0.16 -0.87 -0.04 3.22 2.53 1ak7A16 TYR 82 H -0.48 0.04 0.28 -0.55 8.29 7.58 1ak7A16 TYR 82 HA -0.20 0.55 0.85 -0.75 4.56 5.01 1ak7A16 TYR 82 HB2 -0.32 -0.12 0.15 -0.04 3.06 2.73 1ak7A16 TYR 82 HB3 0.05 -0.09 0.15 -0.04 2.98 3.05 1ak7A16 TYR 82 HD2 -0.17 0.16 0.15 -0.04 7.15 7.24 1ak7A16 TYR 82 HE2 -0.29 -0.02 -0.11 -0.04 6.85 6.39 1ak7A16 ALA 83 H 0.19 0.05 0.46 -0.55 8.40 8.55 1ak7A16 ALA 83 HA 0.22 0.48 1.12 -0.75 4.34 5.40 1ak7A16 ALA 83 HB3 0.46 -0.01 -0.17 -0.04 1.41 1.65 1ak7A16 LEU 84 H 0.55 0.49 0.17 -0.55 8.37 9.03 1ak7A16 LEU 84 HA 0.38 0.23 0.80 -0.75 4.35 5.01 1ak7A16 LEU 84 HB2 0.41 0.02 0.01 -0.04 1.64 2.04 1ak7A16 LEU 84 HB3 0.20 0.09 -0.16 -0.04 1.64 1.72 1ak7A16 LEU 84 HG 0.11 0.11 -0.12 -0.04 1.64 1.70 1ak7A16 LEU 84 HD13 0.86 0.08 -0.45 -0.04 0.93 1.38 1ak7A16 LEU 84 HD23 0.34 -0.04 -0.14 -0.04 0.89 1.01 1ak7A16 TYR 85 H 0.36 0.46 0.02 -0.55 8.29 8.58 1ak7A16 TYR 85 HA 0.05 -0.14 0.86 -0.75 4.56 4.58 1ak7A16 TYR 85 HB2 -0.72 -0.03 -0.01 -0.04 3.06 2.26 1ak7A16 TYR 85 HB3 -0.21 0.15 0.14 -0.04 2.98 3.02 1ak7A16 TYR 85 HD2 -0.04 -0.12 0.01 -0.04 7.15 6.95 1ak7A16 TYR 85 HE2 0.03 -0.10 0.00 -0.04 6.85 6.75 1ak7A16 ASP 86 H -0.18 0.06 0.11 -0.55 8.40 7.84 1ak7A16 ASP 86 HA -0.21 -0.06 0.34 -0.75 4.63 3.94 1ak7A16 ASP 86 HB2 -0.15 -0.10 0.18 -0.04 2.71 2.59 1ak7A16 ASP 86 HB3 -0.28 0.03 0.23 -0.04 2.70 2.63 1ak7A16 ALA 87 H -0.18 -0.01 -0.05 -0.55 8.40 7.61 1ak7A16 ALA 87 HA -0.18 0.10 0.34 -0.75 4.34 3.85 1ak7A16 ALA 87 HB3 0.20 0.02 0.07 -0.04 1.41 1.66 1ak7A16 SER 88 H 0.24 0.15 0.02 -0.55 8.46 8.33 1ak7A16 SER 88 HA -0.08 -0.10 0.40 -0.75 4.49 3.95 1ak7A16 SER 88 HB2 0.01 -0.05 0.14 -0.04 3.95 4.02 1ak7A16 SER 88 HB3 -0.03 0.17 0.29 -0.04 3.93 4.32 1ak7A16 PHE 89 H -0.42 0.43 0.09 -0.55 8.34 7.89 1ak7A16 PHE 89 HA -0.08 0.07 0.62 -0.75 4.62 4.47 1ak7A16 PHE 89 HB2 -0.15 -0.12 0.02 -0.04 3.15 2.86 1ak7A16 PHE 89 HB3 -0.58 0.04 -0.18 -0.04 3.06 2.31 1ak7A16 PHE 89 HD2 -0.14 -0.18 0.00 -0.04 7.28 6.92 1ak7A16 PHE 89 HE2 -0.02 -0.03 0.14 -0.04 7.38 7.43 1ak7A16 PHE 89 HZ 0.05 0.03 0.05 -0.04 7.32 7.40 1ak7A16 GLU 90 H 0.14 -0.04 0.08 -0.55 8.60 8.24 1ak7A16 GLU 90 HA -0.19 0.23 0.85 -0.75 4.29 4.42 1ak7A16 GLU 90 HB2 0.04 -0.11 0.03 -0.04 2.09 2.00 1ak7A16 GLU 90 HB3 -0.03 -0.01 -0.68 -0.04 1.99 1.23 1ak7A16 GLU 90 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.20 1ak7A16 GLU 90 HG3 0.08 -0.12 0.08 -0.04 2.34 2.33 1ak7A16 THR 91 H 0.03 0.22 0.09 -0.55 8.28 8.07 1ak7A16 THR 91 HA 0.15 -0.43 0.40 -0.75 4.39 3.76 1ak7A16 THR 91 HB 0.31 0.17 0.42 -0.04 4.32 5.19 1ak7A16 THR 91 HG23 -0.05 -0.02 -0.39 -0.04 1.22 0.72 1ak7A16 LYS 92 H 0.07 0.57 0.26 -0.55 8.42 8.76 1ak7A16 LYS 92 HA 0.03 0.03 0.38 -0.75 4.32 4.01 1ak7A16 LYS 92 HB2 0.03 0.07 0.10 -0.04 1.87 2.04 1ak7A16 LYS 92 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 1ak7A16 LYS 92 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1ak7A16 LYS 92 HG3 0.05 -0.08 -0.31 -0.04 1.46 1.08 1ak7A16 LYS 92 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 1ak7A16 LYS 92 HD3 0.03 0.02 0.06 -0.04 1.68 1.75 1ak7A16 LYS 92 HE2 0.02 -0.01 0.03 -0.04 2.99 2.98 1ak7A16 LYS 92 HE3 0.02 -0.01 0.04 -0.04 2.99 3.00 1ak7A16 GLU 93 H 0.03 -0.04 -0.53 -0.55 8.60 7.52 1ak7A16 GLU 93 HA -0.00 0.07 0.43 -0.75 4.29 4.04 1ak7A16 GLU 93 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1ak7A16 GLU 93 HB3 0.00 -0.05 0.01 -0.04 1.99 1.91 1ak7A16 GLU 93 HG2 -0.07 -0.05 -0.12 -0.04 2.34 2.07 1ak7A16 GLU 93 HG3 -0.07 0.20 -0.62 -0.04 2.34 1.82 1ak7A16 SER 94 H -0.01 0.01 -0.23 -0.55 8.46 7.69 1ak7A16 SER 94 HA -0.01 -0.02 0.29 -0.75 4.49 3.99 1ak7A16 SER 94 HB2 -0.05 0.14 0.01 -0.04 3.95 4.02 1ak7A16 SER 94 HB3 -0.04 -0.33 0.28 -0.04 3.93 3.79 1ak7A16 ARG 95 H -0.05 0.12 0.14 -0.55 8.46 8.12 1ak7A16 ARG 95 HA -0.11 -0.10 0.27 -0.75 4.34 3.66 1ak7A16 ARG 95 HB2 -0.09 -0.01 0.01 -0.04 1.90 1.77 1ak7A16 ARG 95 HB3 -0.05 -0.01 0.10 -0.04 1.80 1.80 1ak7A16 ARG 95 HG2 -0.05 -0.00 0.06 -0.04 1.67 1.63 1ak7A16 ARG 95 HG3 -0.09 0.06 -0.28 -0.04 1.67 1.32 1ak7A16 ARG 95 HD2 -0.07 0.02 -0.09 -0.04 3.22 3.04 1ak7A16 ARG 95 HD3 -0.07 -0.01 -0.06 -0.04 3.22 3.04 1ak7A16 LYS 96 H -0.29 0.07 -0.00 -0.55 8.42 7.64 1ak7A16 LYS 96 HA -0.24 -0.09 0.35 -0.75 4.32 3.58 1ak7A16 LYS 96 HB2 -0.38 0.10 -0.40 -0.04 1.87 1.16 1ak7A16 LYS 96 HB3 -0.42 -0.10 -0.06 -0.04 1.79 1.17 1ak7A16 LYS 96 HG2 -0.16 -0.12 0.14 -0.04 1.46 1.29 1ak7A16 LYS 96 HG3 -0.14 0.07 -0.09 -0.04 1.46 1.26 1ak7A16 LYS 96 HD2 -0.14 -0.08 -0.05 -0.04 1.69 1.38 1ak7A16 LYS 96 HD3 -0.09 -0.00 -0.04 -0.04 1.68 1.50 1ak7A16 LYS 96 HE2 -0.06 -0.01 -0.05 -0.04 2.99 2.83 1ak7A16 LYS 96 HE3 -0.15 0.02 -0.09 -0.04 2.99 2.74 1ak7A16 GLU 97 H -0.22 0.14 0.12 -0.55 8.60 8.09 1ak7A16 GLU 97 HA -0.25 -0.10 0.60 -0.75 4.29 3.78 1ak7A16 GLU 97 HB2 -0.12 0.07 0.08 -0.04 2.09 2.08 1ak7A16 GLU 97 HB3 -0.14 -0.04 0.18 -0.04 1.99 1.94 1ak7A16 GLU 97 HG2 -0.13 -0.21 -0.20 -0.04 2.34 1.77 1ak7A16 GLU 97 HG3 -0.14 0.15 -0.52 -0.04 2.34 1.79 1ak7A16 GLU 98 H 0.09 0.19 0.10 -0.55 8.60 8.43 1ak7A16 GLU 98 HA -0.03 0.06 0.98 -0.75 4.29 4.54 1ak7A16 GLU 98 HB2 -0.01 0.00 -0.00 -0.04 2.09 2.04 1ak7A16 GLU 98 HB3 0.19 0.04 0.03 -0.04 1.99 2.21 1ak7A16 GLU 98 HG2 0.36 -0.07 0.07 -0.04 2.34 2.65 1ak7A16 GLU 98 HG3 0.03 0.23 -0.19 -0.04 2.34 2.37 1ak7A16 LEU 99 H -0.03 0.06 0.10 -0.55 8.37 7.95 1ak7A16 LEU 99 HA -0.01 0.20 0.44 -0.75 4.35 4.22 1ak7A16 LEU 99 HB2 0.04 -0.12 -0.37 -0.04 1.64 1.14 1ak7A16 LEU 99 HB3 -0.06 -0.13 0.01 -0.04 1.64 1.42 1ak7A16 LEU 99 HG 0.01 -0.03 -0.12 -0.04 1.64 1.46 1ak7A16 LEU 99 HD13 0.09 -0.02 -0.28 -0.04 0.93 0.68 1ak7A16 LEU 99 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.75 1ak7A16 MET 100 H 0.20 0.01 0.18 -0.55 8.47 8.30 1ak7A16 MET 100 HA 0.14 0.14 0.83 -0.75 4.52 4.87 1ak7A16 MET 100 HB2 0.14 -0.10 0.11 -0.04 2.15 2.26 1ak7A16 MET 100 HB3 -0.05 0.01 -0.02 -0.04 2.03 1.94 1ak7A16 MET 100 HG2 0.35 0.13 -0.07 -0.04 2.63 3.00 1ak7A16 MET 100 HG3 0.18 0.04 -0.66 -0.04 2.56 2.08 1ak7A16 MET 100 HE3 -0.05 -0.02 -0.02 -0.04 2.10 1.97 1ak7A16 PHE 101 H 0.21 0.31 0.33 -0.55 8.34 8.65 1ak7A16 PHE 101 HA 0.22 -0.08 0.40 -0.75 4.62 4.40 1ak7A16 PHE 101 HB2 0.07 -0.01 0.20 -0.04 3.15 3.38 1ak7A16 PHE 101 HB3 -0.01 -0.17 0.35 -0.04 3.06 3.19 1ak7A16 PHE 101 HD2 0.24 0.02 -0.03 -0.04 7.28 7.47 1ak7A16 PHE 101 HE2 -0.09 -0.03 -0.06 -0.04 7.38 7.15 1ak7A16 PHE 101 HZ -1.29 -0.06 -0.05 -0.04 7.32 5.87 1ak7A16 PHE 102 H -0.07 -0.13 0.35 -0.55 8.34 7.94 1ak7A16 PHE 102 HA -0.03 0.55 1.17 -0.75 4.62 5.56 1ak7A16 PHE 102 HB2 0.19 0.01 0.33 -0.04 3.15 3.64 1ak7A16 PHE 102 HB3 0.21 -0.04 0.08 -0.04 3.06 3.27 1ak7A16 PHE 102 HD2 0.13 0.04 -0.02 -0.04 7.28 7.39 1ak7A16 PHE 102 HE2 -0.01 -0.06 -0.06 -0.04 7.38 7.20 1ak7A16 PHE 102 HZ -0.15 -0.01 -0.02 -0.04 7.32 7.11 1ak7A16 LEU 103 H 0.01 0.69 0.11 -0.55 8.37 8.64 1ak7A16 LEU 103 HA 0.32 0.10 0.56 -0.75 4.35 4.57 1ak7A16 LEU 103 HB2 0.11 -0.16 0.16 -0.04 1.64 1.70 1ak7A16 LEU 103 HB3 0.13 0.05 0.03 -0.04 1.64 1.80 1ak7A16 LEU 103 HG -0.11 0.13 -0.79 -0.04 1.64 0.83 1ak7A16 LEU 103 HD13 -0.01 0.01 -0.17 -0.04 0.93 0.73 1ak7A16 LEU 103 HD23 -0.79 0.02 -0.49 -0.04 0.89 -0.41 1ak7A16 TRP 104 H 0.46 0.24 -0.91 -0.55 7.97 7.22 1ak7A16 TRP 104 HA 0.12 -0.05 0.32 -0.75 4.62 4.26 1ak7A16 TRP 104 HB2 0.06 -0.18 0.08 -0.04 3.23 3.16 1ak7A16 TRP 104 HB3 0.02 0.52 0.09 -0.04 3.23 3.81 1ak7A16 TRP 104 HD1 -0.09 0.22 0.19 -0.04 7.22 7.50 1ak7A16 TRP 104 HE1 -0.10 0.04 -0.07 -0.04 10.20 10.03 1ak7A16 TRP 104 HE3 0.10 -0.08 0.01 -0.04 7.59 7.58 1ak7A16 TRP 104 HZ2 -0.06 0.21 -0.13 -0.04 7.44 7.42 1ak7A16 TRP 104 HZ3 0.06 -0.10 -0.63 -0.04 7.13 6.42 1ak7A16 TRP 104 HH2 -0.00 -0.24 -0.32 -0.04 7.19 6.59 1ak7A16 ALA 105 H -0.17 0.46 0.27 -0.55 8.40 8.41 1ak7A16 ALA 105 HA -0.39 0.06 0.79 -0.75 4.34 4.05 1ak7A16 ALA 105 HB3 -0.01 -0.04 0.02 -0.04 1.41 1.34 1ak7A16 PRO 106 HA -0.51 0.03 0.40 -0.51 4.44 3.84 1ak7A16 PRO 106 HB2 -0.27 -0.07 0.17 -0.04 2.28 2.07 1ak7A16 PRO 106 HB3 -0.55 0.10 0.15 -0.04 2.02 1.67 1ak7A16 PRO 106 HG2 -0.35 -0.05 -0.14 -0.04 2.03 1.46 1ak7A16 PRO 106 HG3 -0.54 0.08 -0.33 -0.04 2.03 1.21 1ak7A16 PRO 106 HD2 -0.53 0.01 -0.03 -0.04 3.68 3.09 1ak7A16 PRO 106 HD3 -1.44 0.34 -0.24 -0.04 3.65 2.27 1ak7A16 GLU 107 H -0.16 0.20 0.18 -0.55 8.60 8.28 1ak7A16 GLU 107 HA -0.10 0.12 0.41 -0.75 4.29 3.97 1ak7A16 GLU 107 HB2 -0.06 -0.03 0.16 -0.04 2.09 2.12 1ak7A16 GLU 107 HB3 -0.05 0.01 0.12 -0.04 1.99 2.02 1ak7A16 GLU 107 HG2 -0.06 0.03 0.08 -0.04 2.34 2.35 1ak7A16 GLU 107 HG3 -0.05 0.08 0.15 -0.04 2.34 2.48 1ak7A16 LEU 108 H -0.15 -0.09 -0.57 -0.55 8.37 7.02 1ak7A16 LEU 108 HA -0.07 0.16 0.81 -0.75 4.35 4.50 1ak7A16 LEU 108 HB2 -0.08 0.12 -0.17 -0.04 1.64 1.47 1ak7A16 LEU 108 HB3 -0.05 -0.02 0.02 -0.04 1.64 1.54 1ak7A16 LEU 108 HG -0.07 -0.18 -0.14 -0.04 1.64 1.20 1ak7A16 LEU 108 HD13 -0.04 0.04 -0.02 -0.04 0.93 0.86 1ak7A16 LEU 108 HD23 -0.03 0.01 -0.06 -0.04 0.89 0.77 1ak7A16 ALA 109 H -0.19 -0.09 -0.17 -0.55 8.40 7.41 1ak7A16 ALA 109 HA -0.15 -0.06 0.17 -0.75 4.34 3.55 1ak7A16 ALA 109 HB3 -0.26 0.04 -0.14 -0.04 1.41 1.01 1ak7A16 PRO 110 HA -0.09 0.18 0.48 -0.51 4.44 4.50 1ak7A16 PRO 110 HB2 -0.10 -0.19 0.08 -0.04 2.28 2.02 1ak7A16 PRO 110 HB3 -0.08 0.15 0.15 -0.04 2.02 2.20 1ak7A16 PRO 110 HG2 -0.18 -0.14 0.08 -0.04 2.03 1.75 1ak7A16 PRO 110 HG3 -0.11 0.17 0.11 -0.04 2.03 2.16 1ak7A16 PRO 110 HD2 -0.20 -0.02 0.05 -0.04 3.68 3.47 1ak7A16 PRO 110 HD3 -0.12 0.44 0.03 -0.04 3.65 3.96 1ak7A16 LEU 111 H -0.07 0.25 0.20 -0.55 8.37 8.20 1ak7A16 LEU 111 HA -0.08 0.16 0.40 -0.75 4.35 4.06 1ak7A16 LEU 111 HB2 -0.05 0.00 0.14 -0.04 1.64 1.69 1ak7A16 LEU 111 HB3 -0.05 -0.01 0.08 -0.04 1.64 1.62 1ak7A16 LEU 111 HG -0.05 0.03 0.06 -0.04 1.64 1.64 1ak7A16 LEU 111 HD13 -0.05 0.01 0.06 -0.04 0.93 0.91 1ak7A16 LEU 111 HD23 -0.03 0.01 0.04 -0.04 0.89 0.86 1ak7A16 LYS 112 H -0.10 0.09 -0.62 -0.55 8.42 7.24 1ak7A16 LYS 112 HA -0.07 0.16 0.69 -0.75 4.32 4.35 1ak7A16 LYS 112 HB2 -0.09 0.05 -0.03 -0.04 1.87 1.76 1ak7A16 LYS 112 HB3 -0.05 0.03 0.10 -0.04 1.79 1.82 1ak7A16 LYS 112 HG2 -0.06 -0.12 -0.02 -0.04 1.46 1.22 1ak7A16 LYS 112 HG3 -0.04 0.09 -0.00 -0.04 1.46 1.46 1ak7A16 LYS 112 HD2 -0.03 0.07 -0.06 -0.04 1.69 1.62 1ak7A16 LYS 112 HD3 -0.03 -0.00 -0.08 -0.04 1.68 1.53 1ak7A16 LYS 112 HE2 -0.05 0.25 -0.81 -0.04 2.99 2.35 1ak7A16 LYS 112 HE3 -0.05 -0.19 -0.42 -0.04 2.99 2.29 1ak7A16 SER 113 H -0.22 0.56 -0.23 -0.55 8.46 8.02 1ak7A16 SER 113 HA -0.68 0.17 0.92 -0.75 4.49 4.14 1ak7A16 SER 113 HB2 -0.49 0.10 0.07 -0.04 3.95 3.58 1ak7A16 SER 113 HB3 -1.01 -0.04 0.17 -0.04 3.93 3.01 1ak7A16 LYS 114 H -0.19 -0.01 -0.25 -0.55 8.42 7.41 1ak7A16 LYS 114 HA -0.09 0.25 0.82 -0.75 4.32 4.55 1ak7A16 LYS 114 HB2 -0.08 0.04 -0.09 -0.04 1.87 1.70 1ak7A16 LYS 114 HB3 -0.15 0.13 -0.16 -0.04 1.79 1.57 1ak7A16 LYS 114 HG2 -0.13 0.33 -0.27 -0.04 1.46 1.34 1ak7A16 LYS 114 HG3 -0.11 -0.28 0.13 -0.04 1.46 1.16 1ak7A16 LYS 114 HD2 -0.07 -0.03 -0.07 -0.04 1.69 1.48 1ak7A16 LYS 114 HD3 -0.06 -0.02 -0.08 -0.04 1.68 1.48 1ak7A16 LYS 114 HE2 -0.06 -0.04 -0.11 -0.04 2.99 2.74 1ak7A16 LYS 114 HE3 -0.10 0.09 -0.18 -0.04 2.99 2.76 1ak7A16 MET 115 H -0.08 0.15 0.04 -0.55 8.47 8.04 1ak7A16 MET 115 HA 0.00 0.19 0.57 -0.75 4.52 4.53 1ak7A16 MET 115 HB2 -0.02 0.00 0.10 -0.04 2.15 2.19 1ak7A16 MET 115 HB3 -0.01 -0.00 0.08 -0.04 2.03 2.06 1ak7A16 MET 115 HG2 -0.04 -0.16 0.10 -0.04 2.63 2.49 1ak7A16 MET 115 HG3 -0.04 0.09 0.19 -0.04 2.56 2.76 1ak7A16 MET 115 HE3 -0.02 -0.01 0.03 -0.04 2.10 2.06 1ak7A16 ILE 116 H -0.03 -0.02 -0.25 -0.55 8.25 7.39 1ak7A16 ILE 116 HA 0.05 0.16 0.54 -0.75 4.18 4.18 1ak7A16 ILE 116 HB -0.05 0.02 -0.01 -0.04 1.89 1.81 1ak7A16 ILE 116 HG12 -0.03 0.09 0.23 -0.04 1.49 1.74 1ak7A16 ILE 116 HG13 0.03 -0.11 0.20 -0.04 1.21 1.29 1ak7A16 ILE 116 HG23 0.17 -0.03 -0.18 -0.04 0.93 0.86 1ak7A16 ILE 116 HD13 0.00 -0.06 -0.03 -0.04 0.88 0.75 1ak7A16 TYR 117 H 0.11 0.07 -0.43 -0.55 8.29 7.49 1ak7A16 TYR 117 HA 0.13 -0.04 0.26 -0.75 4.56 4.16 1ak7A16 TYR 117 HB2 -0.01 0.06 -0.24 -0.04 3.06 2.83 1ak7A16 TYR 117 HB3 0.13 0.05 -0.14 -0.04 2.98 2.98 1ak7A16 TYR 117 HD2 -0.11 -0.01 -0.06 -0.04 7.15 6.93 1ak7A16 TYR 117 HE2 -0.30 0.09 0.01 -0.04 6.85 6.60 1ak7A16 ALA 118 H 0.15 0.01 -1.27 -0.55 8.40 6.74 1ak7A16 ALA 118 HA 0.10 0.05 0.24 -0.75 4.34 3.97 1ak7A16 ALA 118 HB3 0.06 0.03 -0.08 -0.04 1.41 1.38 1ak7A16 SER 119 H 0.10 0.38 -0.25 -0.55 8.46 8.14 1ak7A16 SER 119 HA 0.06 0.19 0.64 -0.75 4.49 4.62 1ak7A16 SER 119 HB2 0.04 -0.01 -0.00 -0.04 3.95 3.94 1ak7A16 SER 119 HB3 0.06 0.06 0.02 -0.04 3.93 4.02 1ak7A16 SER 120 H 0.16 0.31 -0.37 -0.55 8.46 8.01 1ak7A16 SER 120 HA 0.10 0.06 0.42 -0.75 4.49 4.32 1ak7A16 SER 120 HB2 0.22 0.03 -0.02 -0.04 3.95 4.15 1ak7A16 SER 120 HB3 0.19 -0.12 -0.01 -0.04 3.93 3.94 1ak7A16 LYS 121 H 0.14 0.72 -0.33 -0.55 8.42 8.39 1ak7A16 LYS 121 HA -0.07 -0.11 0.59 -0.75 4.32 3.97 1ak7A16 LYS 121 HB2 0.11 0.29 0.11 -0.04 1.87 2.33 1ak7A16 LYS 121 HB3 0.04 0.04 0.15 -0.04 1.79 1.98 1ak7A16 LYS 121 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 1ak7A16 LYS 121 HG3 -0.72 -0.11 -0.07 -0.04 1.46 0.52 1ak7A16 LYS 121 HD2 -0.25 -0.07 -0.09 -0.04 1.69 1.23 1ak7A16 LYS 121 HD3 0.30 0.01 -0.07 -0.04 1.68 1.88 1ak7A16 LYS 121 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1ak7A16 LYS 121 HE3 0.07 -0.04 -0.06 -0.04 2.99 2.91 1ak7A16 ASP 122 H -0.03 0.18 -0.08 -0.55 8.40 7.93 1ak7A16 ASP 122 HA -0.02 0.06 0.29 -0.75 4.63 4.20 1ak7A16 ASP 122 HB2 0.02 0.25 -0.29 -0.04 2.71 2.65 1ak7A16 ASP 122 HB3 0.01 0.13 -0.13 -0.04 2.70 2.66 1ak7A16 ALA 123 H 0.00 0.37 -0.08 -0.55 8.40 8.15 1ak7A16 ALA 123 HA -0.02 0.18 0.48 -0.75 4.34 4.22 1ak7A16 ALA 123 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1ak7A16 ILE 124 H -0.07 0.57 0.23 -0.55 8.25 8.43 1ak7A16 ILE 124 HA -0.31 -0.06 0.38 -0.75 4.18 3.44 1ak7A16 ILE 124 HB -0.17 -0.01 0.16 -0.04 1.89 1.83 1ak7A16 ILE 124 HG12 -1.84 0.08 -0.20 -0.04 1.49 -0.51 1ak7A16 ILE 124 HG13 -1.94 -0.07 0.00 -0.04 1.21 -0.84 1ak7A16 ILE 124 HG23 -0.28 0.02 0.08 -0.04 0.93 0.72 1ak7A16 ILE 124 HD13 -0.27 -0.01 0.00 -0.04 0.88 0.57 1ak7A16 LYS 125 H -0.18 -0.02 -0.51 -0.55 8.42 7.15 1ak7A16 LYS 125 HA -0.13 0.07 0.24 -0.75 4.32 3.74 1ak7A16 LYS 125 HB2 -0.08 -0.16 -0.13 -0.04 1.87 1.46 1ak7A16 LYS 125 HB3 -0.06 0.16 -0.17 -0.04 1.79 1.67 1ak7A16 LYS 125 HG2 -0.03 0.08 -0.12 -0.04 1.46 1.34 1ak7A16 LYS 125 HG3 -0.07 0.07 -0.09 -0.04 1.46 1.33 1ak7A16 LYS 125 HD2 -0.02 0.05 -0.10 -0.04 1.69 1.58 1ak7A16 LYS 125 HD3 -0.24 -0.05 -0.10 -0.04 1.68 1.25 1ak7A16 LYS 125 HE2 -0.11 -0.07 -0.13 -0.04 2.99 2.64 1ak7A16 LYS 125 HE3 -0.10 -0.13 -0.24 -0.04 2.99 2.48 1ak7A16 LYS 126 H -0.07 0.46 -0.42 -0.55 8.42 7.83 1ak7A16 LYS 126 HA -0.04 0.03 0.32 -0.75 4.32 3.87 1ak7A16 LYS 126 HB2 -0.03 0.17 0.16 -0.04 1.87 2.13 1ak7A16 LYS 126 HB3 -0.02 -0.06 0.05 -0.04 1.79 1.73 1ak7A16 LYS 126 HG2 -0.02 -0.04 0.06 -0.04 1.46 1.42 1ak7A16 LYS 126 HG3 -0.03 0.23 0.14 -0.04 1.46 1.77 1ak7A16 LYS 126 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.63 1ak7A16 LYS 126 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1ak7A16 LYS 126 HE2 -0.01 -0.04 0.07 -0.04 2.99 2.96 1ak7A16 LYS 126 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.94 1ak7A16 LYS 127 H -0.05 0.32 -0.64 -0.55 8.42 7.49 1ak7A16 LYS 127 HA -0.04 0.21 0.87 -0.75 4.32 4.60 1ak7A16 LYS 127 HB2 0.04 -0.03 0.01 -0.04 1.87 1.84 1ak7A16 LYS 127 HB3 0.14 -0.09 -0.02 -0.04 1.79 1.78 1ak7A16 LYS 127 HG2 0.01 0.05 -0.24 -0.04 1.46 1.24 1ak7A16 LYS 127 HG3 0.05 -0.10 -0.02 -0.04 1.46 1.35 1ak7A16 LYS 127 HD2 0.00 0.22 0.12 -0.04 1.69 1.99 1ak7A16 LYS 127 HD3 0.04 -0.00 0.02 -0.04 1.68 1.70 1ak7A16 LYS 127 HE2 0.15 -0.09 0.05 -0.04 2.99 3.06 1ak7A16 LYS 127 HE3 -0.01 -0.04 0.22 -0.04 2.99 3.12 1ak7A16 PHE 128 H 0.00 0.19 -0.04 -0.55 8.34 7.94 1ak7A16 PHE 128 HA -0.55 0.10 0.59 -0.75 4.62 4.01 1ak7A16 PHE 128 HB2 -0.47 -0.01 -0.46 -0.04 3.15 2.18 1ak7A16 PHE 128 HB3 -0.63 -0.02 0.09 -0.04 3.06 2.45 1ak7A16 PHE 128 HD2 -1.30 -0.01 -0.40 -0.04 7.28 5.54 1ak7A16 PHE 128 HE2 0.34 -0.02 0.01 -0.04 7.38 7.67 1ak7A16 PHE 128 HZ 0.39 -0.03 0.04 -0.04 7.32 7.68 1ak7A16 GLN 129 H -0.36 0.30 -1.09 -0.55 8.47 6.77 1ak7A16 GLN 129 HA -0.16 0.13 0.46 -0.75 4.36 4.03 1ak7A16 GLN 129 HB2 -0.19 -0.00 -0.05 -0.04 2.15 1.86 1ak7A16 GLN 129 HB3 -0.12 0.01 0.01 -0.04 2.02 1.89 1ak7A16 GLN 129 HG2 -0.17 -0.18 -0.41 -0.04 2.40 1.59 1ak7A16 GLN 129 HG3 -0.11 0.02 -0.04 -0.04 2.39 2.21 1ak7A16 GLN 129 HE21 -0.05 0.11 0.12 -0.04 6.97 7.12 1ak7A16 GLN 129 HE22 -0.04 -0.13 0.04 -0.04 7.69 7.51 1ak7A16 GLY 130 H -0.86 0.18 -0.16 -0.55 8.43 7.04 1ak7A16 GLY 130 HA2 -0.13 0.17 0.60 -0.51 4.01 4.15 1ak7A16 GLY 130 HA3 -0.05 0.08 0.26 -0.51 4.01 3.79 1ak7A16 ILE 131 H -0.34 0.35 -1.20 -0.55 8.25 6.51 1ak7A16 ILE 131 HA -0.34 0.00 0.29 -0.75 4.18 3.38 1ak7A16 ILE 131 HB -0.22 0.43 -0.04 -0.04 1.89 2.02 1ak7A16 ILE 131 HG12 -0.87 -0.12 0.02 -0.04 1.49 0.48 1ak7A16 ILE 131 HG13 -0.42 -0.03 -0.00 -0.04 1.21 0.72 1ak7A16 ILE 131 HG23 0.04 -0.05 -0.34 -0.04 0.93 0.54 1ak7A16 ILE 131 HD13 -0.22 -0.05 0.08 -0.04 0.88 0.65 1ak7A16 LYS 132 H -0.13 0.13 -0.58 -0.55 8.42 7.29 1ak7A16 LYS 132 HA -0.19 -0.01 0.27 -0.75 4.32 3.65 1ak7A16 LYS 132 HB2 -0.05 0.37 0.30 -0.04 1.87 2.45 1ak7A16 LYS 132 HB3 -0.14 -0.12 0.03 -0.04 1.79 1.53 1ak7A16 LYS 132 HG2 0.00 0.12 -0.84 -0.04 1.46 0.71 1ak7A16 LYS 132 HG3 -0.02 -0.21 -0.12 -0.04 1.46 1.06 1ak7A16 LYS 132 HD2 -0.05 -0.24 -0.45 -0.04 1.69 0.92 1ak7A16 LYS 132 HD3 0.06 0.15 -0.08 -0.04 1.68 1.76 1ak7A16 LYS 132 HE2 -0.10 0.00 0.01 -0.04 2.99 2.86 1ak7A16 LYS 132 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1ak7A16 HIS 133 H 0.02 0.39 -0.92 -0.55 8.41 7.35 1ak7A16 HIS 133 HA -0.01 0.13 0.61 -0.75 4.63 4.61 1ak7A16 HIS 133 HB2 -0.03 -0.00 0.04 -0.04 3.26 3.23 1ak7A16 HIS 133 HB3 -0.09 -0.01 -0.18 -0.04 3.20 2.88 1ak7A16 HIS 133 HD2 -0.01 0.04 -0.08 -0.04 6.97 6.87 1ak7A16 HIS 133 HE1 0.01 -0.03 0.07 -0.04 7.75 7.75 1ak7A16 GLU 134 H 0.13 0.26 0.05 -0.55 8.60 8.49 1ak7A16 GLU 134 HA 0.24 0.12 0.99 -0.75 4.29 4.88 1ak7A16 GLU 134 HB2 0.22 -0.02 -0.02 -0.04 2.09 2.24 1ak7A16 GLU 134 HB3 0.09 0.02 0.09 -0.04 1.99 2.14 1ak7A16 GLU 134 HG2 0.03 0.01 0.05 -0.04 2.34 2.39 1ak7A16 GLU 134 HG3 0.05 -0.03 -0.38 -0.04 2.34 1.94 1ak7A16 CYS 135 H -0.18 0.50 -0.03 -0.55 8.50 8.25 1ak7A16 CYS 135 HA -0.14 0.15 0.94 -0.75 4.58 4.78 1ak7A16 CYS 135 HB2 -0.43 -0.05 -0.16 -0.04 2.97 2.28 1ak7A16 CYS 135 HB3 -1.13 0.02 0.13 -0.04 2.97 1.95 1ak7A16 GLN 136 H -0.03 0.19 0.07 -0.55 8.47 8.15 1ak7A16 GLN 136 HA 0.09 -0.10 0.58 -0.75 4.36 4.18 1ak7A16 GLN 136 HB2 0.03 0.02 0.01 -0.04 2.15 2.17 1ak7A16 GLN 136 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1ak7A16 GLN 136 HG2 0.09 -0.05 -0.14 -0.04 2.40 2.24 1ak7A16 GLN 136 HG3 0.12 0.10 0.09 -0.04 2.39 2.66 1ak7A16 GLN 136 HE21 0.13 0.11 -0.00 -0.04 6.97 7.16 1ak7A16 GLN 136 HE22 0.09 0.01 -0.05 -0.04 7.69 7.70 1ak7A16 ALA 137 H 0.24 0.35 -0.11 -0.55 8.40 8.33 1ak7A16 ALA 137 HA 0.24 0.03 0.53 -0.75 4.34 4.39 1ak7A16 ALA 137 HB3 0.63 0.10 -0.19 -0.04 1.41 1.91 1ak7A16 ASN 138 H 0.13 0.17 0.03 -0.55 8.53 8.31 1ak7A16 ASN 138 HA -0.24 0.43 0.74 -0.75 4.76 4.93 1ak7A16 ASN 138 HB2 0.00 -0.07 0.16 -0.04 2.88 2.94 1ak7A16 ASN 138 HB3 -0.07 -0.07 0.26 -0.04 2.79 2.87 1ak7A16 ASN 138 HD21 -0.03 -0.06 -0.02 -0.04 7.03 6.88 1ak7A16 ASN 138 HD22 -0.07 -0.07 -0.03 -0.04 7.74 7.53 1ak7A16 GLY 139 H 0.40 0.30 -0.81 -0.55 8.43 7.77 1ak7A16 GLY 139 HA2 0.27 0.16 0.37 -0.51 4.01 4.30 1ak7A16 GLY 139 HA3 0.19 0.04 0.39 -0.51 4.01 4.12 1ak7A16 PRO 140 HA -0.28 0.17 0.35 -0.51 4.44 4.17 1ak7A16 PRO 140 HB2 -0.08 -0.02 0.04 -0.04 2.28 2.17 1ak7A16 PRO 140 HB3 -0.23 0.28 0.08 -0.04 2.02 2.12 1ak7A16 PRO 140 HG2 0.08 0.00 -0.02 -0.04 2.03 2.05 1ak7A16 PRO 140 HG3 0.12 0.15 0.01 -0.04 2.03 2.28 1ak7A16 PRO 140 HD2 0.21 0.09 0.19 -0.04 3.68 4.13 1ak7A16 PRO 140 HD3 0.51 0.22 0.12 -0.04 3.65 4.46 1ak7A16 GLU 141 H 0.19 0.00 -0.93 -0.55 8.60 7.32 1ak7A16 GLU 141 HA 0.14 0.12 0.62 -0.75 4.29 4.42 1ak7A16 GLU 141 HB2 0.07 0.04 0.03 -0.04 2.09 2.20 1ak7A16 GLU 141 HB3 0.10 -0.00 0.00 -0.04 1.99 2.05 1ak7A16 GLU 141 HG2 0.08 0.02 -0.41 -0.04 2.34 1.99 1ak7A16 GLU 141 HG3 0.06 -0.04 -0.20 -0.04 2.34 2.12 1ak7A16 ASP 142 H 0.21 0.39 -0.09 -0.55 8.40 8.35 1ak7A16 ASP 142 HA 0.08 0.11 0.47 -0.75 4.63 4.53 1ak7A16 ASP 142 HB2 0.24 -0.08 0.22 -0.04 2.71 3.05 1ak7A16 ASP 142 HB3 0.16 0.37 0.20 -0.04 2.70 3.39 1ak7A16 LEU 143 H 0.18 0.03 -0.76 -0.55 8.37 7.27 1ak7A16 LEU 143 HA 0.26 0.18 0.41 -0.75 4.35 4.44 1ak7A16 LEU 143 HB2 0.32 0.16 -0.12 -0.04 1.64 1.95 1ak7A16 LEU 143 HB3 0.03 -0.06 -0.07 -0.04 1.64 1.50 1ak7A16 LEU 143 HG 0.49 0.06 -0.26 -0.04 1.64 1.88 1ak7A16 LEU 143 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.75 1ak7A16 LEU 143 HD23 -0.72 0.00 -0.09 -0.04 0.89 0.04 1ak7A16 ASN 144 H 0.05 0.19 -0.74 -0.55 8.53 7.48 1ak7A16 ASN 144 HA 0.30 -0.05 0.38 -0.75 4.76 4.64 1ak7A16 ASN 144 HB2 0.06 0.20 0.24 -0.04 2.88 3.35 1ak7A16 ASN 144 HB3 -0.05 -0.03 0.03 -0.04 2.79 2.70 1ak7A16 ASN 144 HD21 0.21 0.03 0.19 -0.04 7.03 7.42 1ak7A16 ASN 144 HD22 0.03 0.07 0.10 -0.04 7.74 7.90 1ak7A16 ARG 145 H 0.14 0.11 0.22 -0.55 8.46 8.37 1ak7A16 ARG 145 HA -0.49 0.20 0.49 -0.75 4.34 3.78 1ak7A16 ARG 145 HB2 -1.34 0.09 -0.00 -0.04 1.90 0.61 1ak7A16 ARG 145 HB3 0.03 -0.04 0.12 -0.04 1.80 1.87 1ak7A16 ARG 145 HG2 0.32 -0.10 0.17 -0.04 1.67 2.01 1ak7A16 ARG 145 HG3 -0.03 -0.18 0.24 -0.04 1.67 1.67 1ak7A16 ARG 145 HD2 -0.10 0.08 0.02 -0.04 3.22 3.18 1ak7A16 ARG 145 HD3 -0.30 0.05 -0.04 -0.04 3.22 2.89 1ak7A16 ALA 146 H -0.22 0.07 -0.08 -0.55 8.40 7.62 1ak7A16 ALA 146 HA -0.25 0.33 0.38 -0.75 4.34 4.04 1ak7A16 ALA 146 HB3 -0.10 0.03 0.01 -0.04 1.41 1.31 1ak7A16 CYS 147 H -0.16 0.01 -0.67 -0.55 8.50 7.13 1ak7A16 CYS 147 HA -0.08 0.14 0.40 -0.75 4.58 4.29 1ak7A16 CYS 147 HB2 -0.06 -0.09 -0.01 -0.04 2.97 2.76 1ak7A16 CYS 147 HB3 -0.09 0.26 -0.18 -0.04 2.97 2.92 1ak7A16 ILE 148 H -0.21 0.41 -0.27 -0.55 8.25 7.62 1ak7A16 ILE 148 HA -0.11 0.10 0.56 -0.75 4.18 3.98 1ak7A16 ILE 148 HB 0.09 -0.02 0.22 -0.04 1.89 2.14 1ak7A16 ILE 148 HG12 -0.49 0.39 -0.31 -0.04 1.49 1.04 1ak7A16 ILE 148 HG13 -0.01 -0.09 -0.02 -0.04 1.21 1.06 1ak7A16 ILE 148 HG23 0.06 -0.03 0.04 -0.04 0.93 0.97 1ak7A16 ILE 148 HD13 -0.07 -0.11 -0.20 -0.04 0.88 0.45 1ak7A16 ALA 149 H -0.16 0.19 -0.97 -0.55 8.40 6.91 1ak7A16 ALA 149 HA 0.08 -0.06 0.44 -0.75 4.34 4.05 1ak7A16 ALA 149 HB3 -0.18 -0.08 -0.20 -0.04 1.41 0.92 1ak7A16 GLU 150 H -0.08 -0.02 -1.39 -0.55 8.60 6.57 1ak7A16 GLU 150 HA -0.04 0.17 0.43 -0.75 4.29 4.10 1ak7A16 GLU 150 HB2 -0.04 0.04 0.00 -0.04 2.09 2.05 1ak7A16 GLU 150 HB3 -0.07 -0.02 0.13 -0.04 1.99 2.00 1ak7A16 GLU 150 HG2 -0.06 0.11 -0.17 -0.04 2.34 2.18 1ak7A16 GLU 150 HG3 -0.04 -0.05 -0.19 -0.04 2.34 2.02 1ak7A16 LYS 151 H -0.12 0.19 0.07 -0.55 8.42 8.01 1ak7A16 LYS 151 HA -0.14 0.15 0.51 -0.75 4.32 4.09 1ak7A16 LYS 151 HB2 -0.19 0.03 0.12 -0.04 1.87 1.79 1ak7A16 LYS 151 HB3 -0.19 0.01 0.28 -0.04 1.79 1.86 1ak7A16 LYS 151 HG2 -0.48 0.03 -0.07 -0.04 1.46 0.90 1ak7A16 LYS 151 HG3 -0.72 0.00 -0.15 -0.04 1.46 0.56 1ak7A16 LYS 151 HD2 -0.30 0.01 -0.04 -0.04 1.69 1.32 1ak7A16 LYS 151 HD3 -0.40 -0.02 -0.12 -0.04 1.68 1.09 1ak7A16 LYS 151 HE2 -0.19 -0.01 -0.01 -0.04 2.99 2.74 1ak7A16 LYS 151 HE3 -0.18 -0.08 -0.69 -0.04 2.99 2.00 1ak7A16 LEU 152 H -0.15 0.06 -0.10 -0.55 8.37 7.63 1ak7A16 LEU 152 HA -0.07 0.25 0.82 -0.75 4.35 4.59 1ak7A16 LEU 152 HB2 -0.19 -0.08 -0.01 -0.04 1.64 1.32 1ak7A16 LEU 152 HB3 -0.07 0.04 0.08 -0.04 1.64 1.65 1ak7A16 LEU 152 HG -0.34 0.03 0.13 -0.04 1.64 1.42 1ak7A16 LEU 152 HD13 -0.77 -0.03 -0.03 -0.04 0.93 0.06 1ak7A16 LEU 152 HD23 -0.34 0.01 -0.04 -0.04 0.89 0.47 1ak7A16 GLY 153 H -0.05 -0.05 -0.47 -0.55 8.43 7.31 1ak7A16 GLY 153 HA2 0.03 -0.11 0.45 -0.51 4.01 3.87 1ak7A16 GLY 153 HA3 0.00 0.59 0.08 -0.51 4.01 4.17 1ak7A16 GLY 154 H -0.04 -0.04 -0.95 -0.55 8.43 6.86 1ak7A16 GLY 154 HA2 -0.01 0.15 0.74 -0.51 4.01 4.38 1ak7A16 GLY 154 HA3 -0.02 0.18 0.39 -0.51 4.01 4.04 1ak7A16 SER 155 H 0.01 -0.01 -0.78 -0.55 8.46 7.13 1ak7A16 SER 155 HA 0.01 0.16 0.73 -0.75 4.49 4.64 1ak7A16 SER 155 HB2 0.04 -0.06 0.02 -0.04 3.95 3.90 1ak7A16 SER 155 HB3 0.04 -0.03 -0.01 -0.04 3.93 3.89 1ak7A16 LEU 156 H 0.05 0.38 0.09 -0.55 8.37 8.33 1ak7A16 LEU 156 HA 0.04 0.10 0.41 -0.75 4.35 4.15 1ak7A16 LEU 156 HB2 0.05 -0.11 0.29 -0.04 1.64 1.82 1ak7A16 LEU 156 HB3 0.03 0.17 0.21 -0.04 1.64 2.01 1ak7A16 LEU 156 HG 0.06 -0.07 -0.25 -0.04 1.64 1.34 1ak7A16 LEU 156 HD13 0.05 -0.01 0.01 -0.04 0.93 0.94 1ak7A16 LEU 156 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.68 1ak7A16 ILE 157 H 0.06 0.18 0.10 -0.55 8.25 8.05 1ak7A16 ILE 157 HA 0.12 -0.03 1.31 -0.75 4.18 4.83 1ak7A16 ILE 157 HB 0.24 -0.09 0.24 -0.04 1.89 2.24 1ak7A16 ILE 157 HG12 0.06 0.21 -0.11 -0.04 1.49 1.61 1ak7A16 ILE 157 HG13 0.10 -0.07 -0.09 -0.04 1.21 1.11 1ak7A16 ILE 157 HG23 0.22 0.01 -0.15 -0.04 0.93 0.97 1ak7A16 ILE 157 HD13 0.08 -0.06 -0.19 -0.04 0.88 0.67 1ak7A16 VAL 158 H 0.15 0.04 0.13 -0.55 8.24 8.01 1ak7A16 VAL 158 HA 0.06 0.22 0.37 -0.75 4.13 4.03 1ak7A16 VAL 158 HB 0.07 -0.14 -0.25 -0.04 2.12 1.75 1ak7A16 VAL 158 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.84 1ak7A16 VAL 158 HG23 0.04 0.03 -0.32 -0.04 0.95 0.66 1ak7A16 ALA 159 H 0.17 0.12 0.10 -0.55 8.40 8.25 1ak7A16 ALA 159 HA 0.13 -0.09 0.98 -0.75 4.34 4.60 1ak7A16 ALA 159 HB3 0.16 0.02 0.12 -0.04 1.41 1.67 1ak7A16 PHE 160 H 0.22 0.07 0.01 -0.55 8.34 8.08 1ak7A16 PHE 160 HA 0.03 0.06 0.29 -0.75 4.62 4.24 1ak7A16 PHE 160 HB2 0.02 0.11 -0.10 -0.04 3.15 3.15 1ak7A16 PHE 160 HB3 -0.10 0.03 0.16 -0.04 3.06 3.11 1ak7A16 PHE 160 HD2 -0.09 -0.04 -0.22 -0.04 7.28 6.89 1ak7A16 PHE 160 HE2 -0.04 0.01 0.01 -0.04 7.38 7.31 1ak7A16 PHE 160 HZ 0.08 -0.08 -0.04 -0.04 7.32 7.23 1ak7A16 GLU 161 H 0.17 0.18 -1.20 -0.55 8.60 7.20 1ak7A16 GLU 161 HA -0.01 0.47 0.74 -0.75 4.29 4.74 1ak7A16 GLU 161 HB2 0.04 -0.17 0.07 -0.04 2.09 1.99 1ak7A16 GLU 161 HB3 0.05 -0.11 -0.17 -0.04 1.99 1.72 1ak7A16 GLU 161 HG2 -0.00 0.04 0.20 -0.04 2.34 2.54 1ak7A16 GLU 161 HG3 0.00 0.13 0.20 -0.04 2.34 2.62 1ak7A16 GLY 162 H 0.10 -0.41 -0.55 -0.55 8.43 7.01 1ak7A16 GLY 162 HA2 0.03 0.31 0.89 -0.51 4.01 4.73 1ak7A16 GLY 162 HA3 0.05 0.34 0.32 -0.51 4.01 4.22 1ak7A16 CYS 163 H 0.08 0.31 0.44 -0.55 8.50 8.78 1ak7A16 CYS 163 HA 0.05 0.16 0.43 -0.75 4.58 4.46 1ak7A16 CYS 163 HB2 0.05 0.06 0.11 -0.04 2.97 3.16 1ak7A16 CYS 163 HB3 0.09 -0.19 0.24 -0.04 2.97 3.06 1ak7A16 PRO 164 HA 0.07 0.17 0.39 -0.51 4.44 4.56 1ak7A16 PRO 164 HB2 0.16 0.06 -0.04 -0.04 2.28 2.43 1ak7A16 PRO 164 HB3 0.14 0.11 0.08 -0.04 2.02 2.31 1ak7A16 PRO 164 HG2 0.33 -0.10 0.13 -0.04 2.03 2.36 1ak7A16 PRO 164 HG3 0.24 0.17 0.08 -0.04 2.03 2.49 1ak7A16 PRO 164 HD2 0.14 -0.31 0.33 -0.04 3.68 3.80 1ak7A16 PRO 164 HD3 0.12 0.26 0.21 -0.04 3.65 4.20 1ak7A16 VAL 165 H 0.07 -0.36 -0.57 -0.55 8.24 6.83 1ak7A16 VAL 165 HA -0.02 0.22 0.19 -0.75 4.13 3.77 1ak7A16 VAL 165 HB -0.14 0.04 0.03 -0.04 2.12 2.01 1ak7A16 VAL 165 HG13 -0.06 -0.02 -0.01 -0.04 0.97 0.84 1ak7A16 VAL 165 HG23 -0.29 -0.11 -0.18 -0.04 0.95 0.34