============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 27 1.000 8.962 27.351 1.171 -99.200 -91.000 TYR 32 0.840 13.632 27.792 -1.885 -99.200 -91.000 TYR 33 0.840 13.431 25.692 -10.642 -99.200 -91.000 HIS 35 0.900 9.906 19.575 -8.817 -99.200 -91.000 TRP 36 1.040 1.427 20.391 -7.062 -99.200 -91.000 TRP6 36 1.020 0.121 20.016 -5.129 -99.200 -91.000 TRP 47 1.040 8.181 15.525 -11.464 -99.200 -91.000 TRP6 47 1.020 7.992 16.442 -13.633 -99.200 -91.000 TYR 60 0.840 1.774 21.000 -16.286 -99.200 -91.000 PHE 64 1.000 -0.102 13.073 -14.580 -99.200 -91.000 TYR 80 0.840 -3.727 27.778 -5.211 -99.200 -91.000 TYR 94 0.840 -2.914 13.493 -6.743 -99.200 -91.000 TYR 95 0.840 3.148 12.417 -0.281 -99.200 -91.000 TYR 103 0.840 18.505 18.220 -2.257 -99.200 -91.000 PHE 104 1.000 10.957 16.286 -5.652 -99.200 -91.000 TYR 106 0.840 12.531 21.658 4.479 -99.200 -91.000 TRP 107 1.040 9.242 15.307 0.298 -99.200 -91.000 TRP6 107 1.020 8.418 14.099 -1.566 -99.200 -91.000 PHE 126 1.000 -21.671 -11.808 5.433 -99.200 -91.000 TYR 145 0.840 -14.596 -1.492 4.227 -99.200 -91.000 PHE 146 1.000 -16.466 4.570 -1.874 -99.200 -91.000 TRP 154 1.040 -10.520 -9.790 16.635 -99.200 -91.000 TRP6 154 1.020 -12.076 -11.471 16.041 -99.200 -91.000 HIS 164 0.900 -1.460 -12.164 12.087 -99.200 -91.000 PHE 166 1.000 -4.725 -11.171 6.824 -99.200 -91.000 TYR 176 0.840 -11.744 0.388 -0.632 -99.200 -91.000 TYR 194 0.840 -11.793 -16.313 21.544 -99.200 -91.000 HIS 200 0.900 -17.915 2.427 6.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg7H1 GLU 1 HA -0.02 -0.10 0.23 -0.75 4.29 3.65 1pg7H1 GLU 1 HB2 0.01 -0.04 0.04 -0.04 2.09 2.07 1pg7H1 GLU 1 HB3 0.00 -0.05 0.05 -0.04 1.99 1.95 1pg7H1 GLU 1 HG2 0.01 0.19 -0.33 -0.04 2.34 2.16 1pg7H1 GLU 1 HG3 0.03 -0.03 -0.03 -0.04 2.34 2.27 1pg7H1 VAL 2 H -0.21 0.03 0.10 -0.55 8.24 7.61 1pg7H1 VAL 2 HA -0.05 0.26 0.67 -0.75 4.13 4.26 1pg7H1 VAL 2 HB -1.49 -0.04 0.09 -0.04 2.12 0.63 1pg7H1 VAL 2 HG13 -0.65 -0.02 -0.21 -0.04 0.97 0.04 1pg7H1 VAL 2 HG23 -0.55 -0.00 -0.05 -0.04 0.95 0.32 1pg7H1 GLN 3 H 0.07 0.55 0.36 -0.55 8.47 8.91 1pg7H1 GLN 3 HA 0.06 0.11 0.68 -0.75 4.36 4.45 1pg7H1 GLN 3 HB2 0.02 0.09 -0.31 -0.04 2.15 1.91 1pg7H1 GLN 3 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.93 1pg7H1 GLN 3 HG2 0.04 -0.03 -0.10 -0.04 2.40 2.27 1pg7H1 GLN 3 HG3 0.06 0.04 0.09 -0.04 2.39 2.53 1pg7H1 GLN 3 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.87 1pg7H1 GLN 3 HE22 0.03 0.07 -0.07 -0.04 7.69 7.68 1pg7H1 LEU 4 H 0.08 0.30 0.10 -0.55 8.37 8.30 1pg7H1 LEU 4 HA 0.03 0.31 0.82 -0.75 4.35 4.76 1pg7H1 LEU 4 HB2 0.08 0.07 -0.32 -0.04 1.64 1.43 1pg7H1 LEU 4 HB3 -0.00 -0.07 -0.15 -0.04 1.64 1.38 1pg7H1 LEU 4 HG 0.10 -0.02 -0.50 -0.04 1.64 1.18 1pg7H1 LEU 4 HD13 -0.06 -0.02 -0.44 -0.04 0.93 0.37 1pg7H1 LEU 4 HD23 0.10 0.02 -0.14 -0.04 0.89 0.83 1pg7H1 VAL 5 H 0.01 0.71 0.21 -0.55 8.24 8.62 1pg7H1 VAL 5 HA 0.05 0.08 1.13 -0.75 4.13 4.64 1pg7H1 VAL 5 HB 0.01 0.01 0.17 -0.04 2.12 2.27 1pg7H1 VAL 5 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1pg7H1 VAL 5 HG23 0.03 0.01 -0.10 -0.04 0.95 0.84 1pg7H1 GLU 6 H 0.07 0.06 0.22 -0.55 8.60 8.41 1pg7H1 GLU 6 HA 0.10 0.43 1.23 -0.75 4.29 5.29 1pg7H1 GLU 6 HB2 0.14 -0.06 0.02 -0.04 2.09 2.15 1pg7H1 GLU 6 HB3 0.25 0.14 0.16 -0.04 1.99 2.49 1pg7H1 GLU 6 HG2 0.02 0.07 -0.05 -0.04 2.34 2.34 1pg7H1 GLU 6 HG3 0.06 -0.16 -0.12 -0.04 2.34 2.08 1pg7H1 SER 7 H 0.12 0.52 0.46 -0.55 8.46 9.02 1pg7H1 SER 7 HA 0.06 0.11 0.71 -0.75 4.49 4.61 1pg7H1 SER 7 HB2 0.04 -0.02 0.16 -0.04 3.95 4.09 1pg7H1 SER 7 HB3 0.04 0.10 -0.07 -0.04 3.93 3.96 1pg7H1 GLY 8 H 0.03 0.21 0.23 -0.55 8.43 8.35 1pg7H1 GLY 8 HA2 0.01 0.05 0.44 -0.51 4.01 3.99 1pg7H1 GLY 8 HA3 0.01 0.27 1.05 -0.51 4.01 4.83 1pg7H1 GLY 9 H 0.03 -0.07 -0.08 -0.55 8.43 7.76 1pg7H1 GLY 9 HA2 -0.01 0.08 0.36 -0.51 4.01 3.92 1pg7H1 GLY 9 HA3 0.02 -0.02 0.23 -0.51 4.01 3.74 1pg7H1 GLY 10 H 0.01 0.26 0.40 -0.55 8.43 8.56 1pg7H1 GLY 10 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1pg7H1 GLY 10 HA3 0.01 0.17 0.69 -0.51 4.01 4.37 1pg7H1 LEU 11 H 0.02 0.11 0.18 -0.55 8.37 8.14 1pg7H1 LEU 11 HA 0.07 0.14 0.65 -0.75 4.35 4.45 1pg7H1 LEU 11 HB2 0.06 -0.04 0.13 -0.04 1.64 1.75 1pg7H1 LEU 11 HB3 0.06 -0.02 0.18 -0.04 1.64 1.82 1pg7H1 LEU 11 HG 0.11 0.01 -0.17 -0.04 1.64 1.56 1pg7H1 LEU 11 HD13 0.27 0.02 -0.04 -0.04 0.93 1.14 1pg7H1 LEU 11 HD23 0.19 0.01 -0.03 -0.04 0.89 1.02 1pg7H1 VAL 12 H 0.07 0.65 0.42 -0.55 8.24 8.83 1pg7H1 VAL 12 HA 0.02 0.13 0.89 -0.75 4.13 4.42 1pg7H1 VAL 12 HB 0.01 -0.06 -0.09 -0.04 2.12 1.95 1pg7H1 VAL 12 HG13 -0.01 0.04 -0.11 -0.04 0.97 0.85 1pg7H1 VAL 12 HG23 -0.01 0.05 -0.27 -0.04 0.95 0.67 1pg7H1 GLN 13 H 0.01 0.10 0.12 -0.55 8.47 8.15 1pg7H1 GLN 13 HA 0.01 0.26 0.42 -0.75 4.36 4.31 1pg7H1 GLN 13 HB2 -0.00 -0.06 -0.03 -0.04 2.15 2.02 1pg7H1 GLN 13 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 1pg7H1 GLN 13 HG2 0.01 -0.07 0.09 -0.04 2.40 2.39 1pg7H1 GLN 13 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 1pg7H1 GLN 13 HE21 0.01 0.04 -0.01 -0.04 6.97 6.96 1pg7H1 GLN 13 HE22 0.01 -0.04 0.00 -0.04 7.69 7.62 1pg7H1 PRO 14 HA 0.01 0.11 0.29 -0.51 4.44 4.34 1pg7H1 PRO 14 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 1pg7H1 PRO 14 HB3 0.00 0.01 0.07 -0.04 2.02 2.06 1pg7H1 PRO 14 HG2 -0.01 -0.00 0.00 -0.04 2.03 1.97 1pg7H1 PRO 14 HG3 0.01 0.04 -0.17 -0.04 2.03 1.87 1pg7H1 PRO 14 HD2 -0.01 0.11 0.08 -0.04 3.68 3.81 1pg7H1 PRO 14 HD3 -0.00 0.17 -0.27 -0.04 3.65 3.51 1pg7H1 GLY 15 H -0.00 0.59 0.19 -0.55 8.43 8.67 1pg7H1 GLY 15 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.79 1pg7H1 GLY 15 HA3 -0.01 0.13 0.66 -0.51 4.01 4.28 1pg7H1 GLY 16 H -0.01 0.55 -0.32 -0.55 8.43 8.11 1pg7H1 GLY 16 HA2 -0.02 0.07 0.47 -0.51 4.01 4.02 1pg7H1 GLY 16 HA3 -0.02 0.05 0.32 -0.51 4.01 3.85 1pg7H1 SER 17 H -0.04 0.18 0.21 -0.55 8.46 8.27 1pg7H1 SER 17 HA -0.07 0.33 1.09 -0.75 4.49 5.09 1pg7H1 SER 17 HB2 -0.06 -0.05 0.01 -0.04 3.95 3.81 1pg7H1 SER 17 HB3 -0.08 0.06 0.02 -0.04 3.93 3.89 1pg7H1 LEU 18 H -0.13 0.57 0.34 -0.55 8.37 8.60 1pg7H1 LEU 18 HA -0.11 0.19 0.89 -0.75 4.35 4.57 1pg7H1 LEU 18 HB2 -0.21 0.03 -0.04 -0.04 1.64 1.38 1pg7H1 LEU 18 HB3 -0.14 0.04 -0.12 -0.04 1.64 1.38 1pg7H1 LEU 18 HG -0.22 0.06 0.05 -0.04 1.64 1.49 1pg7H1 LEU 18 HD13 -0.47 -0.03 -0.20 -0.04 0.93 0.18 1pg7H1 LEU 18 HD23 -0.35 0.00 -0.13 -0.04 0.89 0.37 1pg7H1 ARG 19 H -0.11 0.30 0.06 -0.55 8.46 8.16 1pg7H1 ARG 19 HA -0.16 0.22 0.97 -0.75 4.34 4.62 1pg7H1 ARG 19 HB2 -0.09 -0.03 -0.08 -0.04 1.90 1.66 1pg7H1 ARG 19 HB3 -0.06 -0.01 0.17 -0.04 1.80 1.86 1pg7H1 ARG 19 HG2 -0.12 0.02 0.03 -0.04 1.67 1.56 1pg7H1 ARG 19 HG3 -0.11 -0.04 -0.04 -0.04 1.67 1.44 1pg7H1 ARG 19 HD2 -0.05 -0.05 -0.14 -0.04 3.22 2.95 1pg7H1 ARG 19 HD3 -0.00 0.15 -0.28 -0.04 3.22 3.04 1pg7H1 LEU 20 H -0.26 0.68 0.25 -0.55 8.37 8.49 1pg7H1 LEU 20 HA -0.02 0.25 1.07 -0.75 4.35 4.90 1pg7H1 LEU 20 HB2 -0.58 -0.08 0.04 -0.04 1.64 0.99 1pg7H1 LEU 20 HB3 0.02 0.01 0.06 -0.04 1.64 1.69 1pg7H1 LEU 20 HG -0.42 0.02 -0.17 -0.04 1.64 1.03 1pg7H1 LEU 20 HD13 -0.46 -0.01 -0.12 -0.04 0.93 0.30 1pg7H1 LEU 20 HD23 -0.12 0.01 -0.39 -0.04 0.89 0.35 1pg7H1 SER 21 H 0.15 0.58 0.42 -0.55 8.46 9.07 1pg7H1 SER 21 HA 0.19 0.27 1.03 -0.75 4.49 5.23 1pg7H1 SER 21 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1pg7H1 SER 21 HB3 0.33 0.03 -0.11 -0.04 3.93 4.14 1pg7H1 CYS 22 H -0.08 0.51 0.23 -0.55 8.50 8.61 1pg7H1 CYS 22 HA 0.02 0.22 0.85 -0.75 4.58 4.92 1pg7H1 CYS 22 HB2 -0.14 0.00 -0.20 -0.04 2.97 2.59 1pg7H1 CYS 22 HB3 -0.12 -0.08 0.17 -0.04 2.97 2.89 1pg7H1 ALA 23 H -0.02 0.71 0.27 -0.55 8.40 8.81 1pg7H1 ALA 23 HA -0.10 0.12 0.77 -0.75 4.34 4.38 1pg7H1 ALA 23 HB3 -0.03 0.00 0.13 -0.04 1.41 1.48 1pg7H1 ALA 24 H -0.16 0.63 0.48 -0.55 8.40 8.81 1pg7H1 ALA 24 HA -0.08 0.27 1.04 -0.75 4.34 4.82 1pg7H1 ALA 24 HB3 -0.54 -0.02 0.10 -0.04 1.41 0.92 1pg7H1 SER 25 H -0.06 0.50 0.39 -0.55 8.46 8.74 1pg7H1 SER 25 HA -0.15 0.08 0.62 -0.75 4.49 4.28 1pg7H1 SER 25 HB2 -0.04 -0.03 0.13 -0.04 3.95 3.98 1pg7H1 SER 25 HB3 -0.06 0.09 -0.07 -0.04 3.93 3.85 1pg7H1 GLY 26 H -0.06 0.13 0.16 -0.55 8.43 8.12 1pg7H1 GLY 26 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 1pg7H1 GLY 26 HA3 0.04 0.33 0.38 -0.51 4.01 4.25 1pg7H1 PHE 27 H -0.16 0.27 -0.12 -0.55 8.34 7.77 1pg7H1 PHE 27 HA -0.03 0.08 0.34 -0.75 4.62 4.25 1pg7H1 PHE 27 HB2 -0.11 -0.04 0.04 -0.04 3.15 3.00 1pg7H1 PHE 27 HB3 -0.19 0.24 -0.21 -0.04 3.06 2.86 1pg7H1 PHE 27 HD2 -0.23 0.09 -0.40 -0.04 7.28 6.70 1pg7H1 PHE 27 HE2 -0.19 0.05 -0.16 -0.04 7.38 7.04 1pg7H1 PHE 27 HZ -0.18 0.00 -0.16 -0.04 7.32 6.94 1pg7H1 ASN 28 H 0.21 0.23 0.06 -0.55 8.53 8.49 1pg7H1 ASN 28 HA -0.22 0.24 0.97 -0.75 4.76 5.00 1pg7H1 ASN 28 HB2 0.07 -0.01 0.14 -0.04 2.88 3.04 1pg7H1 ASN 28 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 1pg7H1 ASN 28 HD21 -0.03 0.04 -0.09 -0.04 7.03 6.91 1pg7H1 ASN 28 HD22 -0.07 0.05 -0.00 -0.04 7.74 7.67 1pg7H1 ILE 29 H -0.26 0.27 0.07 -0.55 8.25 7.78 1pg7H1 ILE 29 HA 0.21 0.09 0.23 -0.75 4.18 3.95 1pg7H1 ILE 29 HB 0.02 0.06 -0.07 -0.04 1.89 1.86 1pg7H1 ILE 29 HG12 -0.12 -0.04 0.01 -0.04 1.49 1.30 1pg7H1 ILE 29 HG13 -0.03 0.01 -0.24 -0.04 1.21 0.91 1pg7H1 ILE 29 HG23 -0.16 0.03 -0.11 -0.04 0.93 0.65 1pg7H1 ILE 29 HD13 -0.06 0.01 -0.43 -0.04 0.88 0.36 1pg7H1 LYS 30 H -0.00 0.00 -0.39 -0.55 8.42 7.48 1pg7H1 LYS 30 HA 0.00 0.07 0.30 -0.75 4.32 3.93 1pg7H1 LYS 30 HB2 -0.01 -0.07 0.07 -0.04 1.87 1.83 1pg7H1 LYS 30 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 1pg7H1 LYS 30 HG2 -0.01 0.06 -0.16 -0.04 1.46 1.31 1pg7H1 LYS 30 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1pg7H1 LYS 30 HD2 -0.01 -0.05 -0.00 -0.04 1.69 1.59 1pg7H1 LYS 30 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 1pg7H1 LYS 30 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1pg7H1 LYS 30 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1pg7H1 GLU 31 H 0.12 0.36 -0.37 -0.55 8.60 8.17 1pg7H1 GLU 31 HA -0.05 0.24 0.95 -0.75 4.29 4.67 1pg7H1 GLU 31 HB2 -0.10 -0.02 0.18 -0.04 2.09 2.12 1pg7H1 GLU 31 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1pg7H1 GLU 31 HG2 0.17 0.08 0.09 -0.04 2.34 2.64 1pg7H1 GLU 31 HG3 0.08 0.01 -0.02 -0.04 2.34 2.36 1pg7H1 TYR 32 H 0.16 0.62 -0.15 -0.55 8.29 8.37 1pg7H1 TYR 32 HA 0.02 0.13 0.97 -0.75 4.56 4.93 1pg7H1 TYR 32 HB2 0.17 -0.04 -0.06 -0.04 3.06 3.09 1pg7H1 TYR 32 HB3 0.06 0.05 -0.03 -0.04 2.98 3.02 1pg7H1 TYR 32 HD2 0.08 0.16 -0.07 -0.04 7.15 7.28 1pg7H1 TYR 32 HE2 0.00 -0.05 -0.02 -0.04 6.85 6.73 1pg7H1 TYR 33 H 0.35 0.17 0.23 -0.55 8.29 8.49 1pg7H1 TYR 33 HA 0.10 0.27 0.77 -0.75 4.56 4.95 1pg7H1 TYR 33 HB2 0.16 -0.06 0.18 -0.04 3.06 3.30 1pg7H1 TYR 33 HB3 0.24 0.01 -0.04 -0.04 2.98 3.15 1pg7H1 TYR 33 HD2 0.03 0.04 -0.01 -0.04 7.15 7.16 1pg7H1 TYR 33 HE2 0.00 -0.00 0.00 -0.04 6.85 6.81 1pg7H1 MET 34 H 0.15 0.41 0.34 -0.55 8.47 8.82 1pg7H1 MET 34 HA 0.14 0.21 1.00 -0.75 4.52 5.12 1pg7H1 MET 34 HB2 0.05 -0.02 0.13 -0.04 2.15 2.26 1pg7H1 MET 34 HB3 -0.07 0.02 0.01 -0.04 2.03 1.95 1pg7H1 MET 34 HG2 0.11 0.19 -0.14 -0.04 2.63 2.75 1pg7H1 MET 34 HG3 0.03 -0.06 -0.07 -0.04 2.56 2.42 1pg7H1 MET 34 HE3 -0.03 -0.01 -0.18 -0.04 2.10 1.84 1pg7H1 HIS 35 H 0.05 0.72 0.36 -0.55 8.41 9.00 1pg7H1 HIS 35 HA 0.05 0.27 1.22 -0.75 4.63 5.42 1pg7H1 HIS 35 HB2 -0.13 -0.06 -0.08 -0.04 3.26 2.95 1pg7H1 HIS 35 HB3 0.16 0.04 0.08 -0.04 3.20 3.44 1pg7H1 HIS 35 HD2 0.23 -0.07 -0.67 -0.04 6.97 6.41 1pg7H1 HIS 35 HE1 0.16 0.01 -0.16 -0.04 7.75 7.72 1pg7H1 TRP 36 H 0.06 0.48 0.36 -0.55 7.97 8.33 1pg7H1 TRP 36 HA -0.03 0.31 1.03 -0.75 4.62 5.19 1pg7H1 TRP 36 HB2 -0.13 -0.08 0.09 -0.04 3.23 3.07 1pg7H1 TRP 36 HB3 -0.01 0.04 0.00 -0.04 3.23 3.22 1pg7H1 TRP 36 HD1 -0.04 -0.02 -0.26 -0.04 7.22 6.85 1pg7H1 TRP 36 HE1 -0.00 0.08 -0.37 -0.04 10.20 9.86 1pg7H1 TRP 36 HE3 0.11 0.12 -0.21 -0.04 7.59 7.57 1pg7H1 TRP 36 HZ2 -0.03 0.05 -0.54 -0.04 7.44 6.88 1pg7H1 TRP 36 HZ3 0.06 -0.00 -0.32 -0.04 7.13 6.83 1pg7H1 TRP 36 HH2 -0.00 0.03 -0.43 -0.04 7.19 6.75 1pg7H1 VAL 37 H 0.22 0.79 0.33 -0.55 8.24 9.03 1pg7H1 VAL 37 HA 0.18 0.15 0.98 -0.75 4.13 4.69 1pg7H1 VAL 37 HB 0.26 -0.04 -0.04 -0.04 2.12 2.26 1pg7H1 VAL 37 HG13 0.37 0.04 -0.07 -0.04 0.97 1.26 1pg7H1 VAL 37 HG23 -0.15 -0.03 -0.23 -0.04 0.95 0.49 1pg7H1 ARG 38 H 0.18 0.59 0.37 -0.55 8.46 9.05 1pg7H1 ARG 38 HA 0.00 0.22 0.99 -0.75 4.34 4.80 1pg7H1 ARG 38 HB2 -0.81 0.07 -0.05 -0.04 1.90 1.08 1pg7H1 ARG 38 HB3 -0.42 -0.07 -0.23 -0.04 1.80 1.05 1pg7H1 ARG 38 HG2 0.06 -0.04 -0.11 -0.04 1.67 1.54 1pg7H1 ARG 38 HG3 -0.07 0.01 -0.39 -0.04 1.67 1.18 1pg7H1 ARG 38 HD2 -0.31 0.09 -0.21 -0.04 3.22 2.75 1pg7H1 ARG 38 HD3 0.04 -0.05 -0.18 -0.04 3.22 2.98 1pg7H1 GLN 39 H -0.12 0.59 0.21 -0.55 8.47 8.60 1pg7H1 GLN 39 HA 0.06 0.22 0.85 -0.75 4.36 4.73 1pg7H1 GLN 39 HB2 0.18 -0.07 -0.30 -0.04 2.15 1.91 1pg7H1 GLN 39 HB3 0.11 -0.08 0.08 -0.04 2.02 2.09 1pg7H1 GLN 39 HG2 0.06 0.06 -0.18 -0.04 2.40 2.31 1pg7H1 GLN 39 HG3 0.07 0.25 -0.25 -0.04 2.39 2.43 1pg7H1 GLN 39 HE21 0.02 -0.10 -0.05 -0.04 6.97 6.80 1pg7H1 GLN 39 HE22 0.04 0.39 0.03 -0.04 7.69 8.12 1pg7H1 ALA 40 H 0.03 0.16 0.09 -0.55 8.40 8.13 1pg7H1 ALA 40 HA 0.01 0.18 0.75 -0.75 4.34 4.52 1pg7H1 ALA 40 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1pg7H1 PRO 41 HA 0.04 -0.03 0.41 -0.51 4.44 4.35 1pg7H1 PRO 41 HB2 0.07 0.02 0.10 -0.04 2.28 2.44 1pg7H1 PRO 41 HB3 0.07 0.01 0.06 -0.04 2.02 2.12 1pg7H1 PRO 41 HG2 0.09 0.02 0.04 -0.04 2.03 2.14 1pg7H1 PRO 41 HG3 0.06 0.00 0.04 -0.04 2.03 2.09 1pg7H1 PRO 41 HD2 0.06 0.14 0.19 -0.04 3.68 4.02 1pg7H1 PRO 41 HD3 0.04 0.19 0.18 -0.04 3.65 4.02 1pg7H1 GLY 42 H 0.04 0.09 0.19 -0.55 8.43 8.21 1pg7H1 GLY 42 HA2 0.04 -0.02 0.36 -0.51 4.01 3.88 1pg7H1 GLY 42 HA3 0.04 0.02 0.41 -0.51 4.01 3.97 1pg7H1 LYS 43 H 0.04 0.51 -0.25 -0.55 8.42 8.17 1pg7H1 LYS 43 HA 0.04 0.16 0.94 -0.75 4.32 4.70 1pg7H1 LYS 43 HB2 0.04 0.03 0.01 -0.04 1.87 1.91 1pg7H1 LYS 43 HB3 0.04 -0.17 0.15 -0.04 1.79 1.77 1pg7H1 LYS 43 HG2 0.03 0.03 -0.20 -0.04 1.46 1.28 1pg7H1 LYS 43 HG3 0.04 0.26 -0.32 -0.04 1.46 1.40 1pg7H1 LYS 43 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 1pg7H1 LYS 43 HD3 0.03 -0.06 -0.01 -0.04 1.68 1.60 1pg7H1 LYS 43 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.91 1pg7H1 LYS 43 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 1pg7H1 GLY 44 H 0.05 0.05 0.12 -0.55 8.43 8.11 1pg7H1 GLY 44 HA2 0.05 0.11 0.58 -0.51 4.01 4.24 1pg7H1 GLY 44 HA3 0.06 0.00 0.38 -0.51 4.01 3.94 1pg7H1 LEU 45 H 0.08 0.06 0.17 -0.55 8.37 8.14 1pg7H1 LEU 45 HA 0.13 0.28 0.74 -0.75 4.35 4.74 1pg7H1 LEU 45 HB2 0.14 -0.05 0.08 -0.04 1.64 1.78 1pg7H1 LEU 45 HB3 0.21 -0.01 -0.00 -0.04 1.64 1.80 1pg7H1 LEU 45 HG 0.06 -0.03 -0.01 -0.04 1.64 1.62 1pg7H1 LEU 45 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.92 1pg7H1 LEU 45 HD23 0.11 0.03 -0.10 -0.04 0.89 0.88 1pg7H1 GLU 46 H 0.19 0.53 0.37 -0.55 8.60 9.14 1pg7H1 GLU 46 HA 0.23 0.13 0.90 -0.75 4.29 4.79 1pg7H1 GLU 46 HB2 0.19 -0.05 -0.02 -0.04 2.09 2.17 1pg7H1 GLU 46 HB3 0.24 0.03 -0.06 -0.04 1.99 2.16 1pg7H1 GLU 46 HG2 0.12 0.01 -0.14 -0.04 2.34 2.29 1pg7H1 GLU 46 HG3 0.11 0.07 -0.27 -0.04 2.34 2.21 1pg7H1 TRP 47 H 0.45 0.16 0.16 -0.55 7.97 8.19 1pg7H1 TRP 47 HA 0.22 0.11 0.74 -0.75 4.62 4.94 1pg7H1 TRP 47 HB2 0.22 0.01 0.05 -0.04 3.23 3.47 1pg7H1 TRP 47 HB3 0.20 -0.01 0.11 -0.04 3.23 3.49 1pg7H1 TRP 47 HD1 0.38 0.01 -0.04 -0.04 7.22 7.52 1pg7H1 TRP 47 HE1 0.80 0.01 -0.15 -0.04 10.20 10.81 1pg7H1 TRP 47 HE3 0.19 -0.03 -0.21 -0.04 7.59 7.50 1pg7H1 TRP 47 HZ2 -0.06 -0.01 -0.24 -0.04 7.44 7.09 1pg7H1 TRP 47 HZ3 0.13 0.02 -0.43 -0.04 7.13 6.80 1pg7H1 TRP 47 HH2 0.02 -0.02 -0.28 -0.04 7.19 6.87 1pg7H1 VAL 48 H -0.28 0.57 0.40 -0.55 8.24 8.38 1pg7H1 VAL 48 HA 0.14 0.12 0.85 -0.75 4.13 4.49 1pg7H1 VAL 48 HB -0.11 0.03 0.13 -0.04 2.12 2.13 1pg7H1 VAL 48 HG13 -0.55 -0.01 -0.15 -0.04 0.97 0.23 1pg7H1 VAL 48 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 1pg7H1 GLY 49 H -0.85 0.29 0.36 -0.55 8.43 7.69 1pg7H1 GLY 49 HA2 -2.06 0.03 0.36 -0.51 4.01 1.83 1pg7H1 GLY 49 HA3 -0.55 0.16 0.64 -0.51 4.01 3.76 1pg7H1 LEU 50 H -0.23 0.53 0.39 -0.55 8.37 8.51 1pg7H1 LEU 50 HA -0.10 0.30 1.00 -0.75 4.35 4.79 1pg7H1 LEU 50 HB2 -0.32 0.02 -0.02 -0.04 1.64 1.28 1pg7H1 LEU 50 HB3 -0.49 -0.03 -0.20 -0.04 1.64 0.88 1pg7H1 LEU 50 HG 0.21 -0.03 -0.01 -0.04 1.64 1.77 1pg7H1 LEU 50 HD13 0.15 0.01 -0.44 -0.04 0.93 0.60 1pg7H1 LEU 50 HD23 0.14 -0.01 -0.13 -0.04 0.89 0.84 1pg7H1 ILE 51 H 0.03 0.50 0.28 -0.55 8.25 8.51 1pg7H1 ILE 51 HA -0.01 0.29 0.97 -0.75 4.18 4.68 1pg7H1 ILE 51 HB 0.05 0.01 -0.10 -0.04 1.89 1.81 1pg7H1 ILE 51 HG12 0.01 -0.03 -0.26 -0.04 1.49 1.16 1pg7H1 ILE 51 HG13 0.01 0.17 -0.05 -0.04 1.21 1.31 1pg7H1 ILE 51 HG23 0.06 0.03 0.08 -0.04 0.93 1.06 1pg7H1 ILE 51 HD13 0.06 0.01 -0.16 -0.04 0.88 0.75 1pg7H1 ASP 52 H 0.02 0.65 0.14 -0.55 8.40 8.66 1pg7H1 ASP 52 HA -0.32 0.12 0.67 -0.75 4.63 4.35 1pg7H1 ASP 52 HB2 0.16 0.06 0.04 -0.04 2.71 2.93 1pg7H1 ASP 52 HB3 0.02 -0.17 0.16 -0.04 2.70 2.67 1pg7H1 PRO 52 HA -0.12 0.16 0.50 -0.51 4.44 4.47 1pg7H1 PRO 52 HB2 -0.16 0.10 -0.06 -0.04 2.28 2.12 1pg7H1 PRO 52 HB3 -0.17 0.20 -0.14 -0.04 2.02 1.87 1pg7H1 PRO 52 HG2 -0.47 -0.06 -0.01 -0.04 2.03 1.45 1pg7H1 PRO 52 HG3 -0.54 0.02 -0.23 -0.04 2.03 1.23 1pg7H1 PRO 52 HD2 -1.92 -0.01 0.22 -0.04 3.68 1.93 1pg7H1 PRO 52 HD3 -0.71 0.31 0.00 -0.04 3.65 3.21 1pg7H1 GLU 53 H -0.20 0.03 -0.12 -0.55 8.60 7.76 1pg7H1 GLU 53 HA -0.06 0.14 0.45 -0.75 4.29 4.07 1pg7H1 GLU 53 HB2 -0.03 -0.05 0.10 -0.04 2.09 2.06 1pg7H1 GLU 53 HB3 -0.00 -0.00 -0.04 -0.04 1.99 1.90 1pg7H1 GLU 53 HG2 -0.00 0.03 0.01 -0.04 2.34 2.34 1pg7H1 GLU 53 HG3 -0.02 0.03 0.04 -0.04 2.34 2.35 1pg7H1 GLN 54 H -0.03 -0.13 -0.13 -0.55 8.47 7.63 1pg7H1 GLN 54 HA -0.01 0.27 0.71 -0.75 4.36 4.58 1pg7H1 GLN 54 HB2 0.01 0.04 0.12 -0.04 2.15 2.28 1pg7H1 GLN 54 HB3 0.00 0.05 -0.19 -0.04 2.02 1.84 1pg7H1 GLN 54 HG2 0.02 -0.03 -0.21 -0.04 2.40 2.14 1pg7H1 GLN 54 HG3 0.02 0.04 -0.05 -0.04 2.39 2.36 1pg7H1 GLN 54 HE21 0.05 -0.01 -0.04 -0.04 6.97 6.93 1pg7H1 GLN 54 HE22 0.03 0.08 -0.09 -0.04 7.69 7.67 1pg7H1 GLY 55 H -0.03 0.15 0.03 -0.55 8.43 8.03 1pg7H1 GLY 55 HA2 -0.00 0.12 0.34 -0.51 4.01 3.96 1pg7H1 GLY 55 HA3 0.01 0.16 0.73 -0.51 4.01 4.39 1pg7H1 ASN 56 H 0.01 -0.11 -0.08 -0.55 8.53 7.80 1pg7H1 ASN 56 HA 0.02 0.10 0.37 -0.75 4.76 4.50 1pg7H1 ASN 56 HB2 0.04 -0.13 0.06 -0.04 2.88 2.81 1pg7H1 ASN 56 HB3 0.04 0.07 -0.09 -0.04 2.79 2.76 1pg7H1 ASN 56 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1pg7H1 ASN 56 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 1pg7H1 THR 57 H 0.01 0.24 0.22 -0.55 8.28 8.20 1pg7H1 THR 57 HA -0.14 0.29 1.03 -0.75 4.39 4.81 1pg7H1 THR 57 HB -0.30 -0.03 0.11 -0.04 4.32 4.06 1pg7H1 THR 57 HG23 0.02 0.09 0.03 -0.04 1.22 1.33 1pg7H1 ILE 58 H -0.25 0.43 0.25 -0.55 8.25 8.12 1pg7H1 ILE 58 HA -0.04 0.16 0.90 -0.75 4.18 4.46 1pg7H1 ILE 58 HB 0.15 -0.07 0.07 -0.04 1.89 2.01 1pg7H1 ILE 58 HG12 0.09 -0.00 -0.06 -0.04 1.49 1.47 1pg7H1 ILE 58 HG13 0.06 0.10 -0.03 -0.04 1.21 1.30 1pg7H1 ILE 58 HG23 0.28 0.01 -0.09 -0.04 0.93 1.09 1pg7H1 ILE 58 HD13 0.04 -0.07 -0.47 -0.04 0.88 0.34 1pg7H1 TYR 59 H 0.22 0.21 0.16 -0.55 8.29 8.33 1pg7H1 TYR 59 HA -0.16 0.23 1.13 -0.75 4.56 5.00 1pg7H1 TYR 59 HB2 0.10 -0.04 -0.08 -0.04 3.06 3.00 1pg7H1 TYR 59 HB3 0.03 0.09 0.15 -0.04 2.98 3.22 1pg7H1 TYR 59 HD2 -0.05 -0.01 -0.12 -0.04 7.15 6.92 1pg7H1 TYR 59 HE2 -0.03 -0.05 -0.13 -0.04 6.85 6.60 1pg7H1 ASP 60 H 0.29 0.58 0.25 -0.55 8.40 8.98 1pg7H1 ASP 60 HA 0.42 0.10 0.57 -0.75 4.63 4.96 1pg7H1 ASP 60 HB2 0.50 0.16 0.14 -0.04 2.71 3.47 1pg7H1 ASP 60 HB3 0.40 -0.03 0.22 -0.04 2.70 3.25 1pg7H1 PRO 61 HA 0.12 0.06 0.45 -0.51 4.44 4.56 1pg7H1 PRO 61 HB2 0.06 0.01 0.09 -0.04 2.28 2.40 1pg7H1 PRO 61 HB3 0.07 0.04 0.11 -0.04 2.02 2.20 1pg7H1 PRO 61 HG2 0.10 0.04 0.12 -0.04 2.03 2.24 1pg7H1 PRO 61 HG3 0.13 0.07 0.13 -0.04 2.03 2.32 1pg7H1 PRO 61 HD2 0.16 0.06 0.27 -0.04 3.68 4.13 1pg7H1 PRO 61 HD3 0.24 0.31 0.36 -0.04 3.65 4.51 1pg7H1 LYS 62 H -0.01 0.10 -0.29 -0.55 8.42 7.67 1pg7H1 LYS 62 HA -0.09 0.05 0.29 -0.75 4.32 3.82 1pg7H1 LYS 62 HB2 -0.42 -0.02 0.00 -0.04 1.87 1.39 1pg7H1 LYS 62 HB3 -0.46 0.06 -0.10 -0.04 1.79 1.25 1pg7H1 LYS 62 HG2 -0.10 0.03 0.03 -0.04 1.46 1.38 1pg7H1 LYS 62 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.37 1pg7H1 LYS 62 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1pg7H1 LYS 62 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.63 1pg7H1 LYS 62 HE2 -0.51 0.01 -0.04 -0.04 2.99 2.41 1pg7H1 LYS 62 HE3 -0.24 0.01 -0.04 -0.04 2.99 2.68 1pg7H1 PHE 63 H -0.04 0.38 -0.44 -0.55 8.34 7.69 1pg7H1 PHE 63 HA 0.00 0.16 0.53 -0.75 4.62 4.56 1pg7H1 PHE 63 HB2 -0.02 0.11 0.08 -0.04 3.15 3.28 1pg7H1 PHE 63 HB3 -0.07 -0.12 0.10 -0.04 3.06 2.94 1pg7H1 PHE 63 HD2 0.03 0.05 0.06 -0.04 7.28 7.38 1pg7H1 PHE 63 HE2 0.06 0.10 0.04 -0.04 7.38 7.54 1pg7H1 PHE 63 HZ 0.07 0.01 -0.12 -0.04 7.32 7.24 1pg7H1 GLN 64 H 0.05 0.75 -0.29 -0.55 8.47 8.43 1pg7H1 GLN 64 HA 0.04 -0.04 0.38 -0.75 4.36 3.98 1pg7H1 GLN 64 HB2 0.01 -0.04 0.11 -0.04 2.15 2.19 1pg7H1 GLN 64 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1pg7H1 GLN 64 HG2 0.01 0.07 -0.33 -0.04 2.40 2.11 1pg7H1 GLN 64 HG3 0.01 0.00 0.03 -0.04 2.39 2.39 1pg7H1 GLN 64 HE21 -0.00 -0.05 -0.00 -0.04 6.97 6.87 1pg7H1 GLN 64 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1pg7H1 ASP 65 H -0.02 0.07 -0.08 -0.55 8.40 7.82 1pg7H1 ASP 65 HA -0.14 0.02 0.28 -0.75 4.63 4.04 1pg7H1 ASP 65 HB2 -0.05 -0.02 0.12 -0.04 2.71 2.72 1pg7H1 ASP 65 HB3 -0.02 -0.08 -0.13 -0.04 2.70 2.43 1pg7H1 ARG 66 H -0.02 0.63 -0.42 -0.55 8.46 8.10 1pg7H1 ARG 66 HA -0.07 0.06 0.59 -0.75 4.34 4.17 1pg7H1 ARG 66 HB2 0.04 0.18 0.13 -0.04 1.90 2.21 1pg7H1 ARG 66 HB3 -0.03 -0.10 0.05 -0.04 1.80 1.67 1pg7H1 ARG 66 HG2 -0.01 -0.05 -0.12 -0.04 1.67 1.44 1pg7H1 ARG 66 HG3 -0.01 0.02 -0.03 -0.04 1.67 1.62 1pg7H1 ARG 66 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.11 1pg7H1 ARG 66 HD3 0.05 0.12 -0.02 -0.04 3.22 3.32 1pg7H1 ALA 67 H -0.21 0.02 -0.15 -0.55 8.40 7.51 1pg7H1 ALA 67 HA -0.27 0.41 1.04 -0.75 4.34 4.77 1pg7H1 ALA 67 HB3 -0.39 -0.03 -0.02 -0.04 1.41 0.93 1pg7H1 THR 68 H -0.22 0.69 0.27 -0.55 8.28 8.47 1pg7H1 THR 68 HA -0.09 0.14 0.86 -0.75 4.39 4.54 1pg7H1 THR 68 HB -0.10 -0.05 0.07 -0.04 4.32 4.20 1pg7H1 THR 68 HG23 0.00 -0.01 -0.17 -0.04 1.22 1.01 1pg7H1 ILE 69 H 0.39 0.20 0.08 -0.55 8.25 8.37 1pg7H1 ILE 69 HA 0.06 0.30 0.96 -0.75 4.18 4.75 1pg7H1 ILE 69 HB 0.11 -0.01 0.05 -0.04 1.89 2.00 1pg7H1 ILE 69 HG12 0.02 0.05 -0.07 -0.04 1.49 1.45 1pg7H1 ILE 69 HG13 0.23 -0.09 -0.26 -0.04 1.21 1.05 1pg7H1 ILE 69 HG23 0.26 0.02 -0.19 -0.04 0.93 0.99 1pg7H1 ILE 69 HD13 0.05 0.01 -0.25 -0.04 0.88 0.64 1pg7H1 SER 70 H 0.20 0.46 0.26 -0.55 8.46 8.84 1pg7H1 SER 70 HA 0.12 0.20 0.68 -0.75 4.49 4.73 1pg7H1 SER 70 HB2 0.10 -0.04 0.12 -0.04 3.95 4.09 1pg7H1 SER 70 HB3 0.07 0.07 -0.24 -0.04 3.93 3.79 1pg7H1 ALA 71 H 0.14 0.30 0.19 -0.55 8.40 8.48 1pg7H1 ALA 71 HA 0.15 0.15 0.74 -0.75 4.34 4.63 1pg7H1 ALA 71 HB3 0.05 0.03 -0.11 -0.04 1.41 1.33 1pg7H1 ASP 72 H 0.06 0.82 0.25 -0.55 8.40 8.98 1pg7H1 ASP 72 HA 0.08 0.18 0.95 -0.75 4.63 5.08 1pg7H1 ASP 72 HB2 0.26 0.10 -0.02 -0.04 2.71 3.00 1pg7H1 ASP 72 HB3 0.16 -0.01 0.19 -0.04 2.70 3.00 1pg7H1 ASN 73 H 0.02 0.29 0.09 -0.55 8.53 8.38 1pg7H1 ASN 73 HA -0.03 0.05 0.50 -0.75 4.76 4.53 1pg7H1 ASN 73 HB2 0.00 0.04 0.13 -0.04 2.88 3.01 1pg7H1 ASN 73 HB3 -0.01 0.04 0.07 -0.04 2.79 2.85 1pg7H1 ASN 73 HD21 -0.00 0.12 0.01 -0.04 7.03 7.11 1pg7H1 ASN 73 HD22 -0.00 0.03 0.03 -0.04 7.74 7.76 1pg7H1 SER 74 H 0.01 0.09 -0.12 -0.55 8.46 7.89 1pg7H1 SER 74 HA -0.01 0.13 0.40 -0.75 4.49 4.26 1pg7H1 SER 74 HB2 0.00 0.06 0.08 -0.04 3.95 4.06 1pg7H1 SER 74 HB3 0.00 -0.01 0.09 -0.04 3.93 3.98 1pg7H1 LYS 75 H 0.01 0.09 -0.38 -0.55 8.42 7.58 1pg7H1 LYS 75 HA -0.01 0.23 0.83 -0.75 4.32 4.62 1pg7H1 LYS 75 HB2 0.05 -0.04 0.07 -0.04 1.87 1.91 1pg7H1 LYS 75 HB3 0.01 0.03 0.09 -0.04 1.79 1.88 1pg7H1 LYS 75 HG2 0.02 0.08 -0.07 -0.04 1.46 1.46 1pg7H1 LYS 75 HG3 0.04 -0.10 -0.12 -0.04 1.46 1.25 1pg7H1 LYS 75 HD2 0.13 -0.02 -0.04 -0.04 1.69 1.72 1pg7H1 LYS 75 HD3 0.08 0.02 -0.02 -0.04 1.68 1.72 1pg7H1 LYS 75 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 1pg7H1 LYS 75 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1pg7H1 ASN 76 H -0.05 0.11 -0.24 -0.55 8.53 7.80 1pg7H1 ASN 76 HA -0.11 -0.12 0.39 -0.75 4.76 4.16 1pg7H1 ASN 76 HB2 -0.11 0.04 -0.11 -0.04 2.88 2.65 1pg7H1 ASN 76 HB3 -0.15 0.21 0.26 -0.04 2.79 3.07 1pg7H1 ASN 76 HD21 -0.55 0.35 0.13 -0.04 7.03 6.92 1pg7H1 ASN 76 HD22 -0.30 0.30 -0.04 -0.04 7.74 7.65 1pg7H1 THR 77 H -0.09 0.31 -0.06 -0.55 8.28 7.89 1pg7H1 THR 77 HA -0.19 0.39 1.11 -0.75 4.39 4.95 1pg7H1 THR 77 HB -0.25 -0.13 -0.02 -0.04 4.32 3.87 1pg7H1 THR 77 HG23 -0.55 0.02 -0.24 -0.04 1.22 0.42 1pg7H1 ALA 78 H -0.20 0.53 0.35 -0.55 8.40 8.53 1pg7H1 ALA 78 HA -0.04 0.15 1.00 -0.75 4.34 4.70 1pg7H1 ALA 78 HB3 -0.00 0.01 0.04 -0.04 1.41 1.42 1pg7H1 TYR 79 H 0.29 0.82 0.32 -0.55 8.29 9.17 1pg7H1 TYR 79 HA 0.27 0.27 1.04 -0.75 4.56 5.38 1pg7H1 TYR 79 HB2 0.04 -0.12 -0.08 -0.04 3.06 2.86 1pg7H1 TYR 79 HB3 -0.02 0.10 -0.00 -0.04 2.98 3.02 1pg7H1 TYR 79 HD2 0.04 0.06 -0.24 -0.04 7.15 6.97 1pg7H1 TYR 79 HE2 0.02 -0.04 -0.15 -0.04 6.85 6.64 1pg7H1 LEU 80 H -0.23 0.60 0.22 -0.55 8.37 8.41 1pg7H1 LEU 80 HA -0.51 0.19 0.89 -0.75 4.35 4.17 1pg7H1 LEU 80 HB2 -3.41 -0.00 -0.13 -0.04 1.64 -1.93 1pg7H1 LEU 80 HB3 -1.89 -0.06 0.03 -0.04 1.64 -0.33 1pg7H1 LEU 80 HG -0.74 0.00 -0.40 -0.04 1.64 0.46 1pg7H1 LEU 80 HD13 -0.49 0.00 -0.12 -0.04 0.93 0.28 1pg7H1 LEU 80 HD23 -0.63 -0.02 -0.15 -0.04 0.89 0.05 1pg7H1 GLN 81 H -0.26 0.62 0.27 -0.55 8.47 8.55 1pg7H1 GLN 81 HA -0.24 0.37 1.12 -0.75 4.36 4.85 1pg7H1 GLN 81 HB2 -0.14 -0.05 0.02 -0.04 2.15 1.95 1pg7H1 GLN 81 HB3 -0.14 0.03 0.16 -0.04 2.02 2.04 1pg7H1 GLN 81 HG2 -0.12 -0.02 -0.12 -0.04 2.40 2.09 1pg7H1 GLN 81 HG3 -0.14 0.06 -0.05 -0.04 2.39 2.22 1pg7H1 GLN 81 HE21 -0.08 -0.03 -0.08 -0.04 6.97 6.74 1pg7H1 GLN 81 HE22 -0.09 0.00 -0.11 -0.04 7.69 7.46 1pg7H1 MET 82 H -0.21 0.49 0.31 -0.55 8.47 8.51 1pg7H1 MET 82 HA -0.18 0.41 0.84 -0.75 4.52 4.84 1pg7H1 MET 82 HB2 -0.31 -0.07 -0.27 -0.04 2.15 1.46 1pg7H1 MET 82 HB3 -0.20 -0.06 -0.01 -0.04 2.03 1.73 1pg7H1 MET 82 HG2 -0.08 0.18 -0.13 -0.04 2.63 2.56 1pg7H1 MET 82 HG3 -0.19 -0.02 -0.16 -0.04 2.56 2.14 1pg7H1 MET 82 HE3 -0.39 -0.02 -0.15 -0.04 2.10 1.50 1pg7H1 ASN 82 H -0.09 0.41 0.21 -0.55 8.53 8.51 1pg7H1 ASN 82 HA -0.06 0.14 0.90 -0.75 4.76 4.98 1pg7H1 ASN 82 HB2 -0.05 0.05 0.06 -0.04 2.88 2.90 1pg7H1 ASN 82 HB3 -0.05 -0.05 0.13 -0.04 2.79 2.78 1pg7H1 ASN 82 HD21 -0.08 -0.04 -0.06 -0.04 7.03 6.81 1pg7H1 ASN 82 HD22 -0.07 0.06 0.03 -0.04 7.74 7.72 1pg7H1 SER 82 H -0.03 0.19 0.09 -0.55 8.46 8.17 1pg7H1 SER 82 HA -0.01 0.08 0.35 -0.75 4.49 4.15 1pg7H1 SER 82 HB2 -0.00 0.07 0.09 -0.04 3.95 4.06 1pg7H1 SER 82 HB3 -0.01 -0.03 0.13 -0.04 3.93 3.98 1pg7H1 LEU 82 H -0.01 0.47 -0.25 -0.55 8.37 8.03 1pg7H1 LEU 82 HA 0.02 0.09 0.29 -0.75 4.35 3.99 1pg7H1 LEU 82 HB2 -0.00 -0.04 -0.15 -0.04 1.64 1.40 1pg7H1 LEU 82 HB3 0.02 0.00 -0.19 -0.04 1.64 1.43 1pg7H1 LEU 82 HG -0.04 0.17 -0.27 -0.04 1.64 1.46 1pg7H1 LEU 82 HD13 -0.05 -0.02 -0.32 -0.04 0.93 0.50 1pg7H1 LEU 82 HD23 -0.02 0.01 -0.20 -0.04 0.89 0.64 1pg7H1 ARG 83 H 0.05 0.19 0.17 -0.55 8.46 8.32 1pg7H1 ARG 83 HA 0.02 0.17 0.81 -0.75 4.34 4.60 1pg7H1 ARG 83 HB2 0.04 -0.10 -0.03 -0.04 1.90 1.76 1pg7H1 ARG 83 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 1pg7H1 ARG 83 HG2 0.02 0.07 -0.13 -0.04 1.67 1.58 1pg7H1 ARG 83 HG3 0.03 0.14 -0.08 -0.04 1.67 1.73 1pg7H1 ARG 83 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.14 1pg7H1 ARG 83 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.14 1pg7H1 ALA 84 H 0.02 0.19 0.14 -0.55 8.40 8.21 1pg7H1 ALA 84 HA 0.04 0.19 0.40 -0.75 4.34 4.22 1pg7H1 ALA 84 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1pg7H1 GLU 85 H 0.04 0.06 -0.24 -0.55 8.60 7.91 1pg7H1 GLU 85 HA 0.05 0.14 0.51 -0.75 4.29 4.24 1pg7H1 GLU 85 HB2 0.04 0.04 0.09 -0.04 2.09 2.22 1pg7H1 GLU 85 HB3 0.03 -0.02 0.07 -0.04 1.99 2.03 1pg7H1 GLU 85 HG2 0.04 -0.11 -0.05 -0.04 2.34 2.17 1pg7H1 GLU 85 HG3 0.07 0.07 -0.28 -0.04 2.34 2.16 1pg7H1 ASP 86 H 0.08 0.55 -0.43 -0.55 8.40 8.05 1pg7H1 ASP 86 HA 0.18 0.12 0.61 -0.75 4.63 4.78 1pg7H1 ASP 86 HB2 0.09 0.13 0.05 -0.04 2.71 2.94 1pg7H1 ASP 86 HB3 0.16 -0.02 0.02 -0.04 2.70 2.81 1pg7H1 THR 87 H 0.09 0.38 -0.23 -0.55 8.28 7.97 1pg7H1 THR 87 HA 0.13 0.17 0.57 -0.75 4.39 4.50 1pg7H1 THR 87 HB 0.08 0.13 0.28 -0.04 4.32 4.77 1pg7H1 THR 87 HG23 0.10 -0.01 -0.05 -0.04 1.22 1.21 1pg7H1 ALA 88 H 0.15 0.47 0.40 -0.55 8.40 8.88 1pg7H1 ALA 88 HA 0.00 0.04 0.52 -0.75 4.34 4.14 1pg7H1 ALA 88 HB3 -0.22 0.02 -0.44 -0.04 1.41 0.72 1pg7H1 VAL 89 H -0.08 0.69 0.25 -0.55 8.24 8.56 1pg7H1 VAL 89 HA -0.05 0.12 0.68 -0.75 4.13 4.12 1pg7H1 VAL 89 HB -0.13 0.02 0.17 -0.04 2.12 2.14 1pg7H1 VAL 89 HG13 -0.49 -0.01 -0.21 -0.04 0.97 0.22 1pg7H1 VAL 89 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 1pg7H1 TYR 90 H 0.10 0.84 0.35 -0.55 8.29 9.03 1pg7H1 TYR 90 HA 0.07 0.17 1.01 -0.75 4.56 5.06 1pg7H1 TYR 90 HB2 0.06 0.00 0.14 -0.04 3.06 3.22 1pg7H1 TYR 90 HB3 0.23 -0.02 -0.07 -0.04 2.98 3.09 1pg7H1 TYR 90 HD2 -0.00 0.04 -0.10 -0.04 7.15 7.05 1pg7H1 TYR 90 HE2 -0.07 0.05 -0.07 -0.04 6.85 6.73 1pg7H1 TYR 91 H 0.34 1.07 0.41 -0.55 8.29 9.56 1pg7H1 TYR 91 HA 0.20 0.07 0.98 -0.75 4.56 5.06 1pg7H1 TYR 91 HB2 0.34 -0.03 -0.07 -0.04 3.06 3.25 1pg7H1 TYR 91 HB3 0.40 0.02 -0.11 -0.04 2.98 3.25 1pg7H1 TYR 91 HD2 0.21 -0.00 -0.27 -0.04 7.15 7.04 1pg7H1 TYR 91 HE2 0.03 0.14 -0.19 -0.04 6.85 6.79 1pg7H1 CYS 92 H 0.05 0.12 0.19 -0.55 8.50 8.32 1pg7H1 CYS 92 HA -1.05 0.30 0.82 -0.75 4.58 3.89 1pg7H1 CYS 92 HB2 -1.22 0.04 -0.08 -0.04 2.97 1.66 1pg7H1 CYS 92 HB3 -0.31 -0.13 0.11 -0.04 2.97 2.60 1pg7H1 ALA 93 H -0.54 0.66 0.26 -0.55 8.40 8.23 1pg7H1 ALA 93 HA -0.51 0.29 0.97 -0.75 4.34 4.34 1pg7H1 ALA 93 HB3 -1.47 -0.01 -0.11 -0.04 1.41 -0.22 1pg7H1 ARG 94 H -0.29 0.55 0.29 -0.55 8.46 8.45 1pg7H1 ARG 94 HA -0.05 0.18 0.82 -0.75 4.34 4.54 1pg7H1 ARG 94 HB2 -0.26 0.01 -0.02 -0.04 1.90 1.60 1pg7H1 ARG 94 HB3 -0.20 -0.13 0.05 -0.04 1.80 1.48 1pg7H1 ARG 94 HG2 -0.29 0.09 -0.09 -0.04 1.67 1.35 1pg7H1 ARG 94 HG3 -0.28 0.01 -0.07 -0.04 1.67 1.29 1pg7H1 ARG 94 HD2 -2.02 -0.00 -0.14 -0.04 3.22 1.01 1pg7H1 ARG 94 HD3 -1.85 0.00 -0.15 -0.04 3.22 1.18 1pg7H1 ASP 95 H 0.12 0.68 0.34 -0.55 8.40 8.98 1pg7H1 ASP 95 HA -0.18 0.31 0.93 -0.75 4.63 4.94 1pg7H1 ASP 95 HB2 -0.23 0.00 -0.21 -0.04 2.71 2.23 1pg7H1 ASP 95 HB3 0.29 0.20 0.08 -0.04 2.70 3.23 1pg7H1 THR 96 H -0.44 0.74 0.26 -0.55 8.28 8.29 1pg7H1 THR 96 HA -0.05 0.11 0.73 -0.75 4.39 4.43 1pg7H1 THR 96 HB -0.53 0.02 0.10 -0.04 4.32 3.88 1pg7H1 THR 96 HG23 -0.09 0.01 -0.06 -0.04 1.22 1.04 1pg7H1 ALA 97 H -0.11 0.18 0.11 -0.55 8.40 8.03 1pg7H1 ALA 97 HA -0.09 0.04 0.33 -0.75 4.34 3.87 1pg7H1 ALA 97 HB3 0.01 0.06 -0.02 -0.04 1.41 1.42 1pg7H1 ALA 98 H -0.21 -0.00 -0.38 -0.55 8.40 7.26 1pg7H1 ALA 98 HA -0.25 -0.04 0.19 -0.75 4.34 3.49 1pg7H1 ALA 98 HB3 -0.15 0.06 -0.00 -0.04 1.41 1.27 1pg7H1 TYR 99 H -0.42 0.49 -0.27 -0.55 8.29 7.53 1pg7H1 TYR 99 HA -0.47 0.15 0.77 -0.75 4.56 4.26 1pg7H1 TYR 99 HB2 -0.13 -0.01 0.07 -0.04 3.06 2.95 1pg7H1 TYR 99 HB3 -0.15 0.05 -0.05 -0.04 2.98 2.79 1pg7H1 TYR 99 HD2 -0.06 0.08 -0.30 -0.04 7.15 6.82 1pg7H1 TYR 99 HE2 -0.04 -0.03 -0.11 -0.04 6.85 6.64 1pg7H1 PHE 100 H -0.16 0.15 0.05 -0.55 8.34 7.82 1pg7H1 PHE 100 HA -0.28 0.32 0.89 -0.75 4.62 4.80 1pg7H1 PHE 100 HB2 0.04 -0.00 0.09 -0.04 3.15 3.23 1pg7H1 PHE 100 HB3 -0.93 0.03 -0.05 -0.04 3.06 2.08 1pg7H1 PHE 100 HD2 -0.17 0.06 -0.25 -0.04 7.28 6.88 1pg7H1 PHE 100 HE2 -0.71 -0.01 -0.18 -0.04 7.38 6.43 1pg7H1 PHE 100 HZ 0.19 -0.01 -0.15 -0.04 7.32 7.31 1pg7H1 ASP 101 H -0.09 0.35 0.23 -0.55 8.40 8.35 1pg7H1 ASP 101 HA 0.10 0.19 0.78 -0.75 4.63 4.95 1pg7H1 ASP 101 HB2 -0.05 0.00 0.04 -0.04 2.71 2.66 1pg7H1 ASP 101 HB3 0.03 -0.00 -0.03 -0.04 2.70 2.66 1pg7H1 TYR 102 H -0.07 0.17 0.11 -0.55 8.29 7.95 1pg7H1 TYR 102 HA 0.14 0.22 0.74 -0.75 4.56 4.90 1pg7H1 TYR 102 HB2 -0.24 -0.11 -0.06 -0.04 3.06 2.61 1pg7H1 TYR 102 HB3 -0.06 0.06 -0.11 -0.04 2.98 2.83 1pg7H1 TYR 102 HD2 -0.11 -0.05 -0.15 -0.04 7.15 6.80 1pg7H1 TYR 102 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.74 1pg7H1 TRP 103 H 0.36 0.28 0.17 -0.55 7.97 8.23 1pg7H1 TRP 103 HA -0.05 0.24 1.09 -0.75 4.62 5.15 1pg7H1 TRP 103 HB2 -0.07 0.02 0.00 -0.04 3.23 3.14 1pg7H1 TRP 103 HB3 -0.11 0.07 0.05 -0.04 3.23 3.20 1pg7H1 TRP 103 HD1 -0.07 -0.04 -0.40 -0.04 7.22 6.67 1pg7H1 TRP 103 HE1 0.04 0.15 -0.16 -0.04 10.20 10.19 1pg7H1 TRP 103 HE3 -0.38 0.00 -0.14 -0.04 7.59 7.04 1pg7H1 TRP 103 HZ2 0.17 -0.01 -0.07 -0.04 7.44 7.49 1pg7H1 TRP 103 HZ3 -0.24 -0.03 -0.17 -0.04 7.13 6.65 1pg7H1 TRP 103 HH2 -0.11 -0.02 -0.11 -0.04 7.19 6.90 1pg7H1 GLY 104 H 0.21 0.28 0.26 -0.55 8.43 8.63 1pg7H1 GLY 104 HA2 0.13 0.41 0.79 -0.51 4.01 4.83 1pg7H1 GLY 104 HA3 0.12 -0.14 0.33 -0.51 4.01 3.81 1pg7H1 GLN 105 H 0.13 0.11 0.28 -0.55 8.47 8.44 1pg7H1 GLN 105 HA 0.16 0.14 0.49 -0.75 4.36 4.40 1pg7H1 GLN 105 HB2 0.08 0.02 0.16 -0.04 2.15 2.37 1pg7H1 GLN 105 HB3 0.09 -0.01 0.21 -0.04 2.02 2.27 1pg7H1 GLN 105 HG2 0.08 0.27 -0.20 -0.04 2.40 2.52 1pg7H1 GLN 105 HG3 0.06 -0.00 0.06 -0.04 2.39 2.46 1pg7H1 GLN 105 HE21 0.06 0.21 0.23 -0.04 6.97 7.43 1pg7H1 GLN 105 HE22 0.05 0.05 0.09 -0.04 7.69 7.84 1pg7H1 GLY 106 H 0.15 -0.12 -0.14 -0.55 8.43 7.77 1pg7H1 GLY 106 HA2 -0.12 0.12 0.32 -0.51 4.01 3.82 1pg7H1 GLY 106 HA3 -0.17 0.21 0.75 -0.51 4.01 4.30 1pg7H1 THR 107 H 0.02 0.59 0.27 -0.55 8.28 8.61 1pg7H1 THR 107 HA 0.03 0.19 0.91 -0.75 4.39 4.77 1pg7H1 THR 107 HB 0.10 -0.03 -0.12 -0.04 4.32 4.23 1pg7H1 THR 107 HG23 0.12 0.04 -0.08 -0.04 1.22 1.26 1pg7H1 LEU 108 H 0.02 0.17 0.10 -0.55 8.37 8.13 1pg7H1 LEU 108 HA 0.05 0.23 0.88 -0.75 4.35 4.76 1pg7H1 LEU 108 HB2 0.01 0.02 -0.01 -0.04 1.64 1.62 1pg7H1 LEU 108 HB3 0.01 -0.02 0.11 -0.04 1.64 1.70 1pg7H1 LEU 108 HG 0.03 -0.05 -0.48 -0.04 1.64 1.11 1pg7H1 LEU 108 HD13 0.04 0.03 -0.21 -0.04 0.93 0.75 1pg7H1 LEU 108 HD23 -0.00 -0.00 -0.10 -0.04 0.89 0.74 1pg7H1 VAL 109 H 0.17 0.82 0.32 -0.55 8.24 9.00 1pg7H1 VAL 109 HA 0.05 0.07 0.98 -0.75 4.13 4.47 1pg7H1 VAL 109 HB 0.26 0.08 0.19 -0.04 2.12 2.61 1pg7H1 VAL 109 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 1pg7H1 VAL 109 HG23 -0.10 -0.01 -0.13 -0.04 0.95 0.66 1pg7H1 THR 110 H 0.06 0.42 0.05 -0.55 8.28 8.27 1pg7H1 THR 110 HA 0.10 0.11 0.86 -0.75 4.39 4.71 1pg7H1 THR 110 HB 0.08 -0.03 0.05 -0.04 4.32 4.38 1pg7H1 THR 110 HG23 0.17 0.00 -0.13 -0.04 1.22 1.22 1pg7H1 VAL 111 H 0.10 0.19 0.08 -0.55 8.24 8.06 1pg7H1 VAL 111 HA 0.07 0.39 0.89 -0.75 4.13 4.72 1pg7H1 VAL 111 HB 0.07 -0.04 -0.04 -0.04 2.12 2.07 1pg7H1 VAL 111 HG13 0.03 -0.03 -0.60 -0.04 0.97 0.34 1pg7H1 VAL 111 HG23 0.06 0.01 -0.37 -0.04 0.95 0.61 1pg7H1 SER 112 H 0.07 0.68 0.20 -0.55 8.46 8.87 1pg7H1 SER 112 HA 0.01 0.03 0.66 -0.75 4.49 4.44 1pg7H1 SER 112 HB2 0.13 0.13 -0.25 -0.04 3.95 3.93 1pg7H1 SER 112 HB3 0.26 0.01 -0.19 -0.04 3.93 3.97 1pg7H1 SER 113 H -0.08 0.15 0.16 -0.55 8.46 8.14 1pg7H1 SER 113 HA -0.04 0.21 0.84 -0.75 4.49 4.74 1pg7H1 SER 113 HB2 -0.05 0.02 0.17 -0.04 3.95 4.06 1pg7H1 SER 113 HB3 -0.04 -0.01 0.09 -0.04 3.93 3.93 1pg7H1 ALA 114 H -0.33 -0.05 -0.19 -0.55 8.40 7.28 1pg7H1 ALA 114 HA -0.29 0.06 0.41 -0.75 4.34 3.76 1pg7H1 ALA 114 HB3 -1.19 0.01 -0.01 -0.04 1.41 0.18 1pg7H1 SER 115 H -0.18 0.14 0.12 -0.55 8.46 7.99 1pg7H1 SER 115 HA 0.04 0.12 0.71 -0.75 4.49 4.61 1pg7H1 SER 115 HB2 -0.00 0.01 0.01 -0.04 3.95 3.93 1pg7H1 SER 115 HB3 0.03 0.02 0.05 -0.04 3.93 4.00 1pg7H1 THR 116 H 0.16 0.07 0.09 -0.55 8.28 8.05 1pg7H1 THR 116 HA 0.38 0.18 0.28 -0.75 4.39 4.48 1pg7H1 THR 116 HB 0.12 -0.05 0.10 -0.04 4.32 4.45 1pg7H1 THR 116 HG23 0.14 0.05 -0.16 -0.04 1.22 1.21 1pg7H1 LYS 117 H 0.30 0.71 0.36 -0.55 8.42 9.24 1pg7H1 LYS 117 HA 0.11 0.02 0.67 -0.75 4.32 4.37 1pg7H1 LYS 117 HB2 0.09 0.05 -0.18 -0.04 1.87 1.78 1pg7H1 LYS 117 HB3 0.13 -0.08 0.03 -0.04 1.79 1.82 1pg7H1 LYS 117 HG2 0.05 0.38 -0.10 -0.04 1.46 1.76 1pg7H1 LYS 117 HG3 0.05 -0.10 0.09 -0.04 1.46 1.46 1pg7H1 LYS 117 HD2 0.03 -0.09 -0.04 -0.04 1.69 1.56 1pg7H1 LYS 117 HD3 0.05 -0.02 -0.08 -0.04 1.68 1.59 1pg7H1 LYS 117 HE2 0.03 -0.07 0.01 -0.04 2.99 2.92 1pg7H1 LYS 117 HE3 0.03 -0.14 -0.00 -0.04 2.99 2.84 1pg7H1 GLY 118 H 0.08 0.10 0.14 -0.55 8.43 8.20 1pg7H1 GLY 118 HA2 -0.04 0.04 0.56 -0.51 4.01 4.06 1pg7H1 GLY 118 HA3 0.05 0.02 0.29 -0.51 4.01 3.86 1pg7H1 PRO 119 HA 0.00 0.38 0.37 -0.51 4.44 4.68 1pg7H1 PRO 119 HB2 -0.09 0.04 -0.22 -0.04 2.28 1.97 1pg7H1 PRO 119 HB3 -0.04 -0.03 -0.27 -0.04 2.02 1.65 1pg7H1 PRO 119 HG2 -0.14 -0.02 -0.20 -0.04 2.03 1.63 1pg7H1 PRO 119 HG3 -0.28 -0.02 -0.16 -0.04 2.03 1.53 1pg7H1 PRO 119 HD2 -0.10 0.01 0.11 -0.04 3.68 3.66 1pg7H1 PRO 119 HD3 -0.50 0.13 0.08 -0.04 3.65 3.32 1pg7H1 SER 120 H -0.09 0.66 0.29 -0.55 8.46 8.78 1pg7H1 SER 120 HA -0.24 0.09 0.70 -0.75 4.49 4.28 1pg7H1 SER 120 HB2 -0.37 -0.05 0.13 -0.04 3.95 3.61 1pg7H1 SER 120 HB3 -0.68 -0.03 0.04 -0.04 3.93 3.22 1pg7H1 VAL 121 H -0.34 0.19 0.08 -0.55 8.24 7.62 1pg7H1 VAL 121 HA -0.23 0.35 1.18 -0.75 4.13 4.68 1pg7H1 VAL 121 HB -0.15 -0.04 0.09 -0.04 2.12 1.98 1pg7H1 VAL 121 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 1pg7H1 VAL 121 HG23 -0.15 0.01 -0.23 -0.04 0.95 0.54 1pg7H1 PHE 122 H -0.05 0.65 0.30 -0.55 8.34 8.69 1pg7H1 PHE 122 HA 0.02 0.22 0.95 -0.75 4.62 5.05 1pg7H1 PHE 122 HB2 0.03 -0.06 0.08 -0.04 3.15 3.17 1pg7H1 PHE 122 HB3 0.03 0.09 0.07 -0.04 3.06 3.21 1pg7H1 PHE 122 HD2 0.02 0.03 -0.02 -0.04 7.28 7.26 1pg7H1 PHE 122 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1pg7H1 PHE 122 HZ 0.02 0.01 -0.04 -0.04 7.32 7.26 1pg7H1 PRO 123 HA 0.15 0.20 0.67 -0.51 4.44 4.95 1pg7H1 PRO 123 HB2 0.11 -0.03 0.05 -0.04 2.28 2.38 1pg7H1 PRO 123 HB3 0.11 0.10 0.10 -0.04 2.02 2.29 1pg7H1 PRO 123 HG2 0.10 -0.00 0.15 -0.04 2.03 2.24 1pg7H1 PRO 123 HG3 0.10 0.06 0.14 -0.04 2.03 2.29 1pg7H1 PRO 123 HD2 0.24 0.07 0.28 -0.04 3.68 4.23 1pg7H1 PRO 123 HD3 0.15 0.18 0.23 -0.04 3.65 4.17 1pg7H1 LEU 124 H 0.17 0.83 0.16 -0.55 8.37 8.98 1pg7H1 LEU 124 HA 0.09 0.13 0.65 -0.75 4.35 4.47 1pg7H1 LEU 124 HB2 0.15 -0.15 -0.02 -0.04 1.64 1.57 1pg7H1 LEU 124 HB3 0.09 0.03 -0.05 -0.04 1.64 1.67 1pg7H1 LEU 124 HG 0.15 -0.00 -0.51 -0.04 1.64 1.23 1pg7H1 LEU 124 HD13 0.15 -0.02 -0.30 -0.04 0.93 0.73 1pg7H1 LEU 124 HD23 0.08 0.03 -0.12 -0.04 0.89 0.84 1pg7H1 ALA 125 H 0.07 0.19 -0.15 -0.55 8.40 7.96 1pg7H1 ALA 125 HA 0.08 0.03 0.53 -0.75 4.34 4.22 1pg7H1 ALA 125 HB3 0.06 0.01 -0.01 -0.04 1.41 1.42 1pg7H1 PRO 126 HA 0.01 0.19 0.42 -0.51 4.44 4.55 1pg7H1 PRO 126 HB2 0.03 -0.01 -0.04 -0.04 2.28 2.22 1pg7H1 PRO 126 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1pg7H1 PRO 126 HG2 0.05 0.03 -0.03 -0.04 2.03 2.04 1pg7H1 PRO 126 HG3 -0.01 0.08 -0.06 -0.04 2.03 2.00 1pg7H1 PRO 126 HD2 0.06 0.02 -0.17 -0.04 3.68 3.56 1pg7H1 PRO 126 HD3 0.06 0.10 0.10 -0.04 3.65 3.88 1pg7H1 SER 127 H 0.01 0.10 0.20 -0.55 8.46 8.22 1pg7H1 SER 127 HA 0.01 0.14 0.43 -0.75 4.49 4.32 1pg7H1 SER 127 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 1pg7H1 SER 127 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1pg7H1 SER 128 H 0.01 0.03 -0.21 -0.55 8.46 7.74 1pg7H1 SER 128 HA 0.01 0.03 0.14 -0.75 4.49 3.92 1pg7H1 SER 128 HB2 0.02 0.00 -0.17 -0.04 3.95 3.76 1pg7H1 SER 128 HB3 0.02 0.23 -0.06 -0.04 3.93 4.07 1pg7H1 GLY 133 HA2 -0.00 -0.05 0.23 -0.51 4.01 3.68 1pg7H1 GLY 133 HA3 -0.00 -0.02 0.22 -0.51 4.01 3.69 1pg7H1 GLY 134 H -0.00 0.12 0.10 -0.55 8.43 8.10 1pg7H1 GLY 134 HA2 -0.00 0.18 0.68 -0.51 4.01 4.36 1pg7H1 GLY 134 HA3 -0.00 -0.00 0.39 -0.51 4.01 3.89 1pg7H1 THR 135 H -0.01 0.20 -0.39 -0.55 8.28 7.53 1pg7H1 THR 135 HA -0.03 0.21 1.07 -0.75 4.39 4.88 1pg7H1 THR 135 HB -0.02 -0.04 0.01 -0.04 4.32 4.23 1pg7H1 THR 135 HG23 -0.04 0.01 -0.22 -0.04 1.22 0.93 1pg7H1 ALA 136 H -0.05 0.82 0.28 -0.55 8.40 8.90 1pg7H1 ALA 136 HA -0.03 0.16 0.91 -0.75 4.34 4.63 1pg7H1 ALA 136 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.31 1pg7H1 ALA 137 H -0.04 0.16 0.22 -0.55 8.40 8.20 1pg7H1 ALA 137 HA -0.13 0.36 1.18 -0.75 4.34 5.00 1pg7H1 ALA 137 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.35 1pg7H1 LEU 138 H -0.19 0.64 0.41 -0.55 8.37 8.68 1pg7H1 LEU 138 HA -0.00 0.27 0.63 -0.75 4.35 4.49 1pg7H1 LEU 138 HB2 0.01 0.02 0.13 -0.04 1.64 1.75 1pg7H1 LEU 138 HB3 -0.07 -0.02 -0.12 -0.04 1.64 1.39 1pg7H1 LEU 138 HG -0.44 0.04 -0.09 -0.04 1.64 1.10 1pg7H1 LEU 138 HD13 -0.41 -0.01 -0.34 -0.04 0.93 0.12 1pg7H1 LEU 138 HD23 -0.37 0.00 -0.14 -0.04 0.89 0.34 1pg7H1 GLY 139 H 0.16 0.54 0.32 -0.55 8.43 8.90 1pg7H1 GLY 139 HA2 0.59 0.04 0.46 -0.51 4.01 4.58 1pg7H1 GLY 139 HA3 0.27 0.11 0.57 -0.51 4.01 4.45 1pg7H1 CYS 140 H 0.39 0.65 0.36 -0.55 8.50 9.36 1pg7H1 CYS 140 HA 0.15 0.26 0.97 -0.75 4.58 5.21 1pg7H1 CYS 140 HB2 -0.05 -0.04 0.03 -0.04 2.97 2.86 1pg7H1 CYS 140 HB3 -0.04 0.03 -0.17 -0.04 2.97 2.74 1pg7H1 LEU 141 H 0.13 0.93 0.27 -0.55 8.37 9.16 1pg7H1 LEU 141 HA 0.13 0.15 0.88 -0.75 4.35 4.75 1pg7H1 LEU 141 HB2 0.16 0.01 -0.04 -0.04 1.64 1.72 1pg7H1 LEU 141 HB3 0.26 -0.01 0.19 -0.04 1.64 2.03 1pg7H1 LEU 141 HG 0.21 -0.04 -0.20 -0.04 1.64 1.58 1pg7H1 LEU 141 HD13 0.12 0.03 -0.10 -0.04 0.93 0.93 1pg7H1 LEU 141 HD23 0.20 -0.00 -0.06 -0.04 0.89 0.99 1pg7H1 VAL 142 H 0.09 0.75 0.27 -0.55 8.24 8.80 1pg7H1 VAL 142 HA -0.05 0.19 0.80 -0.75 4.13 4.32 1pg7H1 VAL 142 HB 0.04 -0.02 0.12 -0.04 2.12 2.22 1pg7H1 VAL 142 HG13 -0.20 -0.00 -0.18 -0.04 0.97 0.55 1pg7H1 VAL 142 HG23 -0.06 -0.00 -0.21 -0.04 0.95 0.64 1pg7H1 LYS 143 H -0.01 0.67 0.21 -0.55 8.42 8.74 1pg7H1 LYS 143 HA 0.16 0.10 1.13 -0.75 4.32 4.96 1pg7H1 LYS 143 HB2 0.18 -0.05 -0.11 -0.04 1.87 1.85 1pg7H1 LYS 143 HB3 0.16 0.05 0.05 -0.04 1.79 2.01 1pg7H1 LYS 143 HG2 0.12 0.07 -0.21 -0.04 1.46 1.40 1pg7H1 LYS 143 HG3 0.11 -0.07 0.01 -0.04 1.46 1.47 1pg7H1 LYS 143 HD2 0.17 -0.01 -0.06 -0.04 1.69 1.75 1pg7H1 LYS 143 HD3 0.30 0.02 -0.06 -0.04 1.68 1.90 1pg7H1 LYS 143 HE2 0.07 0.00 -0.05 -0.04 2.99 2.98 1pg7H1 LYS 143 HE3 0.09 0.02 -0.06 -0.04 2.99 3.00 1pg7H1 ASP 144 H 0.09 0.13 0.17 -0.55 8.40 8.24 1pg7H1 ASP 144 HA 0.02 -0.03 0.30 -0.75 4.63 4.17 1pg7H1 ASP 144 HB2 0.06 0.12 0.03 -0.04 2.71 2.88 1pg7H1 ASP 144 HB3 0.04 0.02 0.10 -0.04 2.70 2.82 1pg7H1 TYR 145 H -0.11 0.43 0.17 -0.55 8.29 8.24 1pg7H1 TYR 145 HA -0.04 0.42 0.81 -0.75 4.56 4.99 1pg7H1 TYR 145 HB2 -0.63 0.12 0.00 -0.04 3.06 2.51 1pg7H1 TYR 145 HB3 -0.23 -0.05 -0.33 -0.04 2.98 2.34 1pg7H1 TYR 145 HD2 -0.06 0.13 -0.38 -0.04 7.15 6.79 1pg7H1 TYR 145 HE2 -0.04 -0.04 -0.27 -0.04 6.85 6.46 1pg7H1 PHE 146 H 0.23 0.69 0.26 -0.55 8.34 8.97 1pg7H1 PHE 146 HA 0.20 -0.07 0.44 -0.75 4.62 4.43 1pg7H1 PHE 146 HB2 0.07 0.03 -0.06 -0.04 3.15 3.15 1pg7H1 PHE 146 HB3 0.08 0.15 -0.04 -0.04 3.06 3.21 1pg7H1 PHE 146 HD2 0.13 0.03 -0.33 -0.04 7.28 7.07 1pg7H1 PHE 146 HE2 0.09 0.00 -0.15 -0.04 7.38 7.29 1pg7H1 PHE 146 HZ 0.07 -0.03 -0.14 -0.04 7.32 7.18 1pg7H1 PRO 147 HA -0.81 0.06 0.29 -0.51 4.44 3.46 1pg7H1 PRO 147 HB2 -0.45 0.01 0.12 -0.04 2.28 1.91 1pg7H1 PRO 147 HB3 -1.22 0.01 0.03 -0.04 2.02 0.80 1pg7H1 PRO 147 HG2 -0.16 0.20 -0.16 -0.04 2.03 1.87 1pg7H1 PRO 147 HG3 -0.19 -0.00 0.02 -0.04 2.03 1.82 1pg7H1 PRO 147 HD2 0.02 0.05 0.29 -0.04 3.68 4.00 1pg7H1 PRO 147 HD3 -0.01 0.07 0.03 -0.04 3.65 3.71 1pg7H1 GLU 148 H -0.35 0.07 0.07 -0.55 8.60 7.84 1pg7H1 GLU 148 HA 0.08 0.07 0.50 -0.75 4.29 4.18 1pg7H1 GLU 148 HB2 -0.23 -0.01 0.02 -0.04 2.09 1.83 1pg7H1 GLU 148 HB3 -0.15 0.00 0.02 -0.04 1.99 1.83 1pg7H1 GLU 148 HG2 -0.84 0.02 -0.07 -0.04 2.34 1.41 1pg7H1 GLU 148 HG3 -1.28 -0.02 -0.02 -0.04 2.34 0.98 1pg7H1 PRO 149 HA 0.04 0.00 0.36 -0.51 4.44 4.34 1pg7H1 PRO 149 HB2 -0.02 0.07 0.02 -0.04 2.28 2.31 1pg7H1 PRO 149 HB3 -0.03 0.01 0.03 -0.04 2.02 1.99 1pg7H1 PRO 149 HG2 -0.05 0.00 -0.19 -0.04 2.03 1.75 1pg7H1 PRO 149 HG3 -0.04 0.03 -0.02 -0.04 2.03 1.96 1pg7H1 PRO 149 HD2 -0.08 0.04 0.23 -0.04 3.68 3.83 1pg7H1 PRO 149 HD3 -0.06 0.12 0.20 -0.04 3.65 3.86 1pg7H1 VAL 150 H -0.04 0.27 0.16 -0.55 8.24 8.08 1pg7H1 VAL 150 HA -0.09 0.28 0.94 -0.75 4.13 4.50 1pg7H1 VAL 150 HB -0.90 0.01 -0.20 -0.04 2.12 0.99 1pg7H1 VAL 150 HG13 -0.29 -0.02 -0.11 -0.04 0.97 0.50 1pg7H1 VAL 150 HG23 -0.33 0.01 -0.14 -0.04 0.95 0.46 1pg7H1 THR 151 H -0.09 0.60 0.37 -0.55 8.28 8.62 1pg7H1 THR 151 HA -0.05 0.20 1.06 -0.75 4.39 4.84 1pg7H1 THR 151 HB -0.05 0.03 0.01 -0.04 4.32 4.27 1pg7H1 THR 151 HG23 -0.04 -0.00 -0.05 -0.04 1.22 1.09 1pg7H1 VAL 152 H -0.04 0.23 0.15 -0.55 8.24 8.04 1pg7H1 VAL 152 HA -0.16 0.38 0.90 -0.75 4.13 4.50 1pg7H1 VAL 152 HB -0.02 -0.02 0.01 -0.04 2.12 2.06 1pg7H1 VAL 152 HG13 -0.24 -0.02 -0.23 -0.04 0.97 0.44 1pg7H1 VAL 152 HG23 -0.09 -0.01 -0.34 -0.04 0.95 0.47 1pg7H1 SER 153 H -0.22 0.41 0.28 -0.55 8.46 8.37 1pg7H1 SER 153 HA 0.03 0.21 0.76 -0.75 4.49 4.74 1pg7H1 SER 153 HB2 -0.07 -0.06 -0.08 -0.04 3.95 3.70 1pg7H1 SER 153 HB3 0.01 -0.01 -0.10 -0.04 3.93 3.79 1pg7H1 TRP 154 H 0.22 0.32 0.13 -0.55 7.97 8.10 1pg7H1 TRP 154 HA 0.03 0.31 1.09 -0.75 4.62 5.29 1pg7H1 TRP 154 HB2 0.01 0.21 0.07 -0.04 3.23 3.48 1pg7H1 TRP 154 HB3 0.06 -0.02 -0.05 -0.04 3.23 3.18 1pg7H1 TRP 154 HD1 -0.02 0.03 -0.27 -0.04 7.22 6.91 1pg7H1 TRP 154 HE1 -0.01 -0.01 -0.31 -0.04 10.20 9.82 1pg7H1 TRP 154 HE3 0.09 -0.06 -0.33 -0.04 7.59 7.24 1pg7H1 TRP 154 HZ2 0.02 0.22 -0.13 -0.04 7.44 7.50 1pg7H1 TRP 154 HZ3 0.06 0.03 -0.32 -0.04 7.13 6.85 1pg7H1 TRP 154 HH2 0.02 -0.09 -0.26 -0.04 7.19 6.82 1pg7H1 ASN 155 H 0.21 0.76 0.30 -0.55 8.53 9.25 1pg7H1 ASN 155 HA 0.10 0.07 0.38 -0.75 4.76 4.55 1pg7H1 ASN 155 HB2 0.15 0.05 -0.18 -0.04 2.88 2.86 1pg7H1 ASN 155 HB3 0.08 0.04 0.19 -0.04 2.79 3.06 1pg7H1 ASN 155 HD21 0.16 0.08 -0.01 -0.04 7.03 7.22 1pg7H1 ASN 155 HD22 0.14 0.02 -0.10 -0.04 7.74 7.75 1pg7H1 SER 156 H 0.02 0.14 -0.23 -0.55 8.46 7.85 1pg7H1 SER 156 HA -0.00 0.03 0.18 -0.75 4.49 3.95 1pg7H1 SER 156 HB2 0.01 -0.05 -0.26 -0.04 3.95 3.62 1pg7H1 SER 156 HB3 0.02 0.11 -0.04 -0.04 3.93 3.99 1pg7H1 GLY 157 H 0.08 0.40 -1.06 -0.55 8.43 7.30 1pg7H1 GLY 157 HA2 0.06 -0.06 0.29 -0.51 4.01 3.80 1pg7H1 GLY 157 HA3 0.03 0.19 0.81 -0.51 4.01 4.53 1pg7H1 ALA 158 H 0.06 0.67 0.18 -0.55 8.40 8.76 1pg7H1 ALA 158 HA 0.04 0.07 0.48 -0.75 4.34 4.17 1pg7H1 ALA 158 HB3 0.04 0.00 0.18 -0.04 1.41 1.59 1pg7H1 LEU 159 H 0.10 0.23 -0.78 -0.55 8.37 7.38 1pg7H1 LEU 159 HA 0.05 0.05 0.71 -0.75 4.35 4.41 1pg7H1 LEU 159 HB2 0.14 0.06 -0.22 -0.04 1.64 1.58 1pg7H1 LEU 159 HB3 0.22 -0.06 -0.11 -0.04 1.64 1.64 1pg7H1 LEU 159 HG -0.07 0.02 -0.30 -0.04 1.64 1.25 1pg7H1 LEU 159 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1pg7H1 LEU 159 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1pg7H1 THR 160 H 0.01 0.01 0.12 -0.55 8.28 7.87 1pg7H1 THR 160 HA 0.02 0.22 0.97 -0.75 4.39 4.86 1pg7H1 THR 160 HB -0.00 0.00 0.01 -0.04 4.32 4.29 1pg7H1 THR 160 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 1pg7H1 SER 161 H -0.03 -0.02 0.16 -0.55 8.46 8.02 1pg7H1 SER 161 HA -0.07 0.06 0.56 -0.75 4.49 4.28 1pg7H1 SER 161 HB2 -0.05 0.02 0.14 -0.04 3.95 4.02 1pg7H1 SER 161 HB3 -0.06 0.04 0.06 -0.04 3.93 3.94 1pg7H1 GLY 162 H -0.14 0.14 0.22 -0.55 8.43 8.11 1pg7H1 GLY 162 HA2 -0.24 -0.00 0.35 -0.51 4.01 3.62 1pg7H1 GLY 162 HA3 -0.20 0.15 0.53 -0.51 4.01 3.98 1pg7H1 VAL 163 H -0.23 0.29 -0.34 -0.55 8.24 7.41 1pg7H1 VAL 163 HA -0.35 0.24 0.82 -0.75 4.13 4.09 1pg7H1 VAL 163 HB -0.08 0.06 0.10 -0.04 2.12 2.16 1pg7H1 VAL 163 HG13 0.10 -0.02 -0.20 -0.04 0.97 0.80 1pg7H1 VAL 163 HG23 -0.20 0.02 -0.34 -0.04 0.95 0.38 1pg7H1 HIS 164 H -0.16 0.74 0.28 -0.55 8.41 8.72 1pg7H1 HIS 164 HA -0.19 0.17 0.88 -0.75 4.63 4.73 1pg7H1 HIS 164 HB2 -0.30 -0.05 0.12 -0.04 3.26 2.98 1pg7H1 HIS 164 HB3 -0.76 -0.00 -0.05 -0.04 3.20 2.35 1pg7H1 HIS 164 HD2 -0.13 0.05 0.02 -0.04 6.97 6.86 1pg7H1 HIS 164 HE1 -0.04 -0.03 -0.09 -0.04 7.75 7.55 1pg7H1 THR 165 H -0.05 0.24 0.05 -0.55 8.28 7.97 1pg7H1 THR 165 HA 0.07 0.13 1.00 -0.75 4.39 4.84 1pg7H1 THR 165 HB 0.03 -0.01 0.18 -0.04 4.32 4.48 1pg7H1 THR 165 HG23 0.06 0.01 -0.08 -0.04 1.22 1.16 1pg7H1 PHE 166 H 0.14 0.50 0.25 -0.55 8.34 8.68 1pg7H1 PHE 166 HA 0.06 0.06 0.49 -0.75 4.62 4.48 1pg7H1 PHE 166 HB2 0.08 -0.09 0.19 -0.04 3.15 3.28 1pg7H1 PHE 166 HB3 0.06 0.10 0.09 -0.04 3.06 3.27 1pg7H1 PHE 166 HD2 0.06 0.11 0.02 -0.04 7.28 7.43 1pg7H1 PHE 166 HE2 0.02 -0.03 -0.05 -0.04 7.38 7.28 1pg7H1 PHE 166 HZ 0.01 -0.02 -0.05 -0.04 7.32 7.21 1pg7H1 PRO 167 HA 0.11 0.01 0.50 -0.51 4.44 4.54 1pg7H1 PRO 167 HB2 0.11 0.04 0.04 -0.04 2.28 2.44 1pg7H1 PRO 167 HB3 0.09 0.01 0.12 -0.04 2.02 2.20 1pg7H1 PRO 167 HG2 0.10 0.02 0.10 -0.04 2.03 2.21 1pg7H1 PRO 167 HG3 0.08 0.05 0.12 -0.04 2.03 2.24 1pg7H1 PRO 167 HD2 0.27 0.07 0.21 -0.04 3.68 4.19 1pg7H1 PRO 167 HD3 0.17 0.11 0.24 -0.04 3.65 4.14 1pg7H1 ALA 168 H 0.11 0.02 0.18 -0.55 8.40 8.17 1pg7H1 ALA 168 HA 0.18 0.20 0.54 -0.75 4.34 4.51 1pg7H1 ALA 168 HB3 0.17 -0.03 0.04 -0.04 1.41 1.56 1pg7H1 VAL 169 H 0.16 0.47 0.39 -0.55 8.24 8.71 1pg7H1 VAL 169 HA 0.11 0.19 0.92 -0.75 4.13 4.60 1pg7H1 VAL 169 HB 0.03 0.01 0.02 -0.04 2.12 2.13 1pg7H1 VAL 169 HG13 0.06 0.04 -0.14 -0.04 0.97 0.88 1pg7H1 VAL 169 HG23 0.04 0.01 -0.03 -0.04 0.95 0.92 1pg7H1 LEU 170 H 0.00 0.19 0.09 -0.55 8.37 8.11 1pg7H1 LEU 170 HA -0.50 0.16 0.73 -0.75 4.35 3.98 1pg7H1 LEU 170 HB2 -0.23 -0.01 0.02 -0.04 1.64 1.37 1pg7H1 LEU 170 HB3 -0.09 -0.01 0.16 -0.04 1.64 1.66 1pg7H1 LEU 170 HG -0.16 0.04 -0.18 -0.04 1.64 1.30 1pg7H1 LEU 170 HD13 -0.51 -0.00 -0.16 -0.04 0.93 0.23 1pg7H1 LEU 170 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.79 1pg7H1 GLN 171 H -0.19 0.55 0.26 -0.55 8.47 8.55 1pg7H1 GLN 171 HA -0.06 0.13 0.59 -0.75 4.36 4.27 1pg7H1 GLN 171 HB2 -0.08 0.10 0.13 -0.04 2.15 2.27 1pg7H1 GLN 171 HB3 -0.05 -0.11 0.09 -0.04 2.02 1.91 1pg7H1 GLN 171 HG2 -0.02 -0.00 0.01 -0.04 2.40 2.35 1pg7H1 GLN 171 HG3 -0.03 0.03 -0.07 -0.04 2.39 2.28 1pg7H1 GLN 171 HE21 -0.01 -0.08 -0.25 -0.04 6.97 6.59 1pg7H1 GLN 171 HE22 -0.07 0.30 -0.09 -0.04 7.69 7.78 1pg7H1 SER 172 H -0.04 0.17 0.15 -0.55 8.46 8.20 1pg7H1 SER 172 HA -0.05 0.14 0.33 -0.75 4.49 4.15 1pg7H1 SER 172 HB2 -0.03 0.04 0.15 -0.04 3.95 4.06 1pg7H1 SER 172 HB3 -0.03 0.03 0.13 -0.04 3.93 4.02 1pg7H1 SER 173 H -0.06 -0.02 -0.66 -0.55 8.46 7.17 1pg7H1 SER 173 HA -0.05 0.16 0.51 -0.75 4.49 4.36 1pg7H1 SER 173 HB2 -0.05 0.07 0.07 -0.04 3.95 4.00 1pg7H1 SER 173 HB3 -0.04 -0.02 0.01 -0.04 3.93 3.85 1pg7H1 GLY 174 H -0.11 0.56 -0.21 -0.55 8.43 8.12 1pg7H1 GLY 174 HA2 -0.15 0.03 0.25 -0.51 4.01 3.64 1pg7H1 GLY 174 HA3 -0.16 0.06 0.49 -0.51 4.01 3.89 1pg7H1 LEU 175 H -0.13 -0.06 -0.26 -0.55 8.37 7.38 1pg7H1 LEU 175 HA 0.03 0.27 0.77 -0.75 4.35 4.66 1pg7H1 LEU 175 HB2 -0.05 -0.13 -0.08 -0.04 1.64 1.34 1pg7H1 LEU 175 HB3 -0.00 0.04 -0.16 -0.04 1.64 1.48 1pg7H1 LEU 175 HG -0.07 0.03 -0.33 -0.04 1.64 1.22 1pg7H1 LEU 175 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.79 1pg7H1 LEU 175 HD23 -0.03 0.04 -0.28 -0.04 0.89 0.58 1pg7H1 TYR 176 H -0.09 1.02 0.36 -0.55 8.29 9.04 1pg7H1 TYR 176 HA -0.17 0.30 1.13 -0.75 4.56 5.07 1pg7H1 TYR 176 HB2 -1.41 0.06 -0.01 -0.04 3.06 1.66 1pg7H1 TYR 176 HB3 -0.50 -0.03 -0.01 -0.04 2.98 2.40 1pg7H1 TYR 176 HD2 -0.08 0.09 -0.17 -0.04 7.15 6.95 1pg7H1 TYR 176 HE2 0.04 -0.00 -0.11 -0.04 6.85 6.74 1pg7H1 SER 177 H 0.08 0.44 0.41 -0.55 8.46 8.85 1pg7H1 SER 177 HA 0.19 0.27 1.02 -0.75 4.49 5.22 1pg7H1 SER 177 HB2 0.04 -0.06 -0.14 -0.04 3.95 3.75 1pg7H1 SER 177 HB3 0.07 0.01 0.00 -0.04 3.93 3.97 1pg7H1 LEU 178 H 0.20 0.56 0.27 -0.55 8.37 8.86 1pg7H1 LEU 178 HA 0.17 0.12 0.66 -0.75 4.35 4.55 1pg7H1 LEU 178 HB2 0.24 0.03 -0.16 -0.04 1.64 1.71 1pg7H1 LEU 178 HB3 0.29 -0.01 -0.15 -0.04 1.64 1.73 1pg7H1 LEU 178 HG 0.18 0.18 -0.09 -0.04 1.64 1.87 1pg7H1 LEU 178 HD13 0.12 -0.03 -0.08 -0.04 0.93 0.89 1pg7H1 LEU 178 HD23 0.08 -0.04 -0.43 -0.04 0.89 0.46 1pg7H1 SER 179 H 0.24 0.28 0.18 -0.55 8.46 8.61 1pg7H1 SER 179 HA 0.18 0.28 1.18 -0.75 4.49 5.38 1pg7H1 SER 179 HB2 0.16 -0.04 0.03 -0.04 3.95 4.07 1pg7H1 SER 179 HB3 0.23 0.04 -0.07 -0.04 3.93 4.09 1pg7H1 SER 180 H 0.25 0.56 0.33 -0.55 8.46 9.05 1pg7H1 SER 180 HA 0.24 0.29 1.16 -0.75 4.49 5.43 1pg7H1 SER 180 HB2 0.17 -0.01 -0.04 -0.04 3.95 4.02 1pg7H1 SER 180 HB3 0.27 -0.08 0.11 -0.04 3.93 4.19 1pg7H1 VAL 181 H 0.17 0.66 0.36 -0.55 8.24 8.88 1pg7H1 VAL 181 HA 0.13 0.23 1.19 -0.75 4.13 4.93 1pg7H1 VAL 181 HB 0.06 0.05 0.08 -0.04 2.12 2.27 1pg7H1 VAL 181 HG13 0.29 -0.01 -0.25 -0.04 0.97 0.95 1pg7H1 VAL 181 HG23 0.18 0.02 -0.09 -0.04 0.95 1.03 1pg7H1 VAL 182 H -0.29 0.65 0.38 -0.55 8.24 8.42 1pg7H1 VAL 182 HA -0.37 0.36 0.58 -0.75 4.13 3.94 1pg7H1 VAL 182 HB -1.05 -0.01 -0.24 -0.04 2.12 0.78 1pg7H1 VAL 182 HG13 -1.13 -0.02 -0.20 -0.04 0.97 -0.42 1pg7H1 VAL 182 HG23 -0.45 0.01 -0.30 -0.04 0.95 0.16 1pg7H1 THR 183 H -0.26 0.36 0.20 -0.55 8.28 8.03 1pg7H1 THR 183 HA -0.17 0.28 1.14 -0.75 4.39 4.89 1pg7H1 THR 183 HB -0.08 -0.00 -0.02 -0.04 4.32 4.18 1pg7H1 THR 183 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.02 1pg7H1 VAL 184 H -0.17 0.76 0.31 -0.55 8.24 8.59 1pg7H1 VAL 184 HA -0.12 0.17 0.74 -0.75 4.13 4.16 1pg7H1 VAL 184 HB -0.05 0.03 0.05 -0.04 2.12 2.11 1pg7H1 VAL 184 HG13 -0.54 -0.01 -0.27 -0.04 0.97 0.11 1pg7H1 VAL 184 HG23 -0.34 0.00 -0.21 -0.04 0.95 0.37 1pg7H1 PRO 185 HA -0.01 0.36 0.86 -0.51 4.44 5.14 1pg7H1 PRO 185 HB2 0.01 -0.12 0.12 -0.04 2.28 2.25 1pg7H1 PRO 185 HB3 -0.00 0.08 0.18 -0.04 2.02 2.24 1pg7H1 PRO 185 HG2 0.04 -0.06 0.14 -0.04 2.03 2.11 1pg7H1 PRO 185 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 1pg7H1 PRO 185 HD2 0.01 0.12 0.23 -0.04 3.68 4.00 1pg7H1 PRO 185 HD3 -0.02 0.16 0.12 -0.04 3.65 3.87 1pg7H1 SER 186 H -0.00 0.57 0.04 -0.55 8.46 8.53 1pg7H1 SER 186 HA 0.01 0.06 0.34 -0.75 4.49 4.14 1pg7H1 SER 186 HB2 0.00 -0.01 -0.04 -0.04 3.95 3.86 1pg7H1 SER 186 HB3 0.01 0.04 -0.07 -0.04 3.93 3.87 1pg7H1 SER 187 H 0.01 0.07 -0.21 -0.55 8.46 7.79 1pg7H1 SER 187 HA 0.02 0.15 0.43 -0.75 4.49 4.34 1pg7H1 SER 187 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 1pg7H1 SER 187 HB3 0.01 0.01 0.08 -0.04 3.93 3.99 1pg7H1 SER 188 H 0.04 0.20 -0.32 -0.55 8.46 7.83 1pg7H1 SER 188 HA 0.02 0.05 0.40 -0.75 4.49 4.20 1pg7H1 SER 188 HB2 0.06 -0.08 0.10 -0.04 3.95 3.99 1pg7H1 SER 188 HB3 0.05 -0.03 0.06 -0.04 3.93 3.98 1pg7H1 LEU 189 H 0.06 0.33 -0.62 -0.55 8.37 7.59 1pg7H1 LEU 189 HA 0.12 0.04 0.43 -0.75 4.35 4.19 1pg7H1 LEU 189 HB2 0.04 0.12 0.18 -0.04 1.64 1.94 1pg7H1 LEU 189 HB3 0.06 -0.03 0.05 -0.04 1.64 1.68 1pg7H1 LEU 189 HG 0.05 0.06 0.03 -0.04 1.64 1.74 1pg7H1 LEU 189 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1pg7H1 LEU 189 HD23 0.10 -0.02 -0.10 -0.04 0.89 0.83 1pg7H1 GLY 190 H 0.03 0.35 0.17 -0.55 8.43 8.43 1pg7H1 GLY 190 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 1pg7H1 GLY 190 HA3 0.01 0.16 0.75 -0.51 4.01 4.43 1pg7H1 THR 191 H -0.00 0.18 -0.29 -0.55 8.28 7.62 1pg7H1 THR 191 HA -0.02 0.02 0.33 -0.75 4.39 3.97 1pg7H1 THR 191 HB -0.01 -0.04 0.12 -0.04 4.32 4.35 1pg7H1 THR 191 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 1pg7H1 GLN 192 H -0.07 0.55 0.11 -0.55 8.47 8.51 1pg7H1 GLN 192 HA -0.16 0.12 0.88 -0.75 4.36 4.45 1pg7H1 GLN 192 HB2 -0.13 -0.03 0.03 -0.04 2.15 1.97 1pg7H1 GLN 192 HB3 -0.21 0.02 0.08 -0.04 2.02 1.87 1pg7H1 GLN 192 HG2 -0.43 -0.04 -0.12 -0.04 2.40 1.77 1pg7H1 GLN 192 HG3 -1.00 0.04 -0.51 -0.04 2.39 0.87 1pg7H1 GLN 192 HE21 -0.05 0.00 0.02 -0.04 6.97 6.90 1pg7H1 GLN 192 HE22 -0.05 -0.03 -0.01 -0.04 7.69 7.56 1pg7H1 THR 193 H -0.21 0.14 0.14 -0.55 8.28 7.81 1pg7H1 THR 193 HA -0.14 0.15 0.77 -0.75 4.39 4.41 1pg7H1 THR 193 HB -0.08 -0.02 0.15 -0.04 4.32 4.33 1pg7H1 THR 193 HG23 -0.00 -0.02 -0.21 -0.04 1.22 0.95 1pg7H1 TYR 194 H 0.05 0.29 0.17 -0.55 8.29 8.25 1pg7H1 TYR 194 HA 0.17 0.10 0.88 -0.75 4.56 4.97 1pg7H1 TYR 194 HB2 0.14 0.10 0.14 -0.04 3.06 3.40 1pg7H1 TYR 194 HB3 0.24 -0.02 -0.08 -0.04 2.98 3.08 1pg7H1 TYR 194 HD2 0.03 0.02 -0.08 -0.04 7.15 7.08 1pg7H1 TYR 194 HE2 -0.03 -0.00 -0.16 -0.04 6.85 6.62 1pg7H1 ILE 195 H 0.33 0.14 0.16 -0.55 8.25 8.34 1pg7H1 ILE 195 HA 0.11 0.38 0.95 -0.75 4.18 4.86 1pg7H1 ILE 195 HB 0.06 -0.17 0.04 -0.04 1.89 1.78 1pg7H1 ILE 195 HG12 0.04 0.06 -0.24 -0.04 1.49 1.31 1pg7H1 ILE 195 HG13 0.07 -0.07 -0.47 -0.04 1.21 0.71 1pg7H1 ILE 195 HG23 -0.04 0.02 -0.45 -0.04 0.93 0.41 1pg7H1 ILE 195 HD13 0.02 0.01 -0.13 -0.04 0.88 0.73 1pg7H1 CYS 196 H -0.26 0.56 0.19 -0.55 8.50 8.44 1pg7H1 CYS 196 HA -1.02 0.24 1.03 -0.75 4.58 4.08 1pg7H1 CYS 196 HB2 -1.51 0.05 -0.01 -0.04 2.97 1.46 1pg7H1 CYS 196 HB3 -2.29 -0.01 -0.07 -0.04 2.97 0.56 1pg7H1 ASN 197 H -0.38 0.82 0.29 -0.55 8.53 8.70 1pg7H1 ASN 197 HA -0.16 0.27 0.97 -0.75 4.76 5.08 1pg7H1 ASN 197 HB2 -0.12 -0.07 0.08 -0.04 2.88 2.73 1pg7H1 ASN 197 HB3 -0.09 0.08 -0.05 -0.04 2.79 2.68 1pg7H1 ASN 197 HD21 -0.04 -0.11 -0.21 -0.04 7.03 6.64 1pg7H1 ASN 197 HD22 -0.08 0.14 -0.20 -0.04 7.74 7.56 1pg7H1 VAL 198 H -0.15 0.64 0.31 -0.55 8.24 8.49 1pg7H1 VAL 198 HA -0.15 0.40 0.97 -0.75 4.13 4.60 1pg7H1 VAL 198 HB -0.14 -0.06 0.06 -0.04 2.12 1.94 1pg7H1 VAL 198 HG13 -0.16 0.01 -0.20 -0.04 0.97 0.58 1pg7H1 VAL 198 HG23 -0.19 0.00 -0.20 -0.04 0.95 0.52 1pg7H1 ASN 199 H -0.10 0.53 0.34 -0.55 8.53 8.75 1pg7H1 ASN 199 HA -0.05 0.37 1.05 -0.75 4.76 5.37 1pg7H1 ASN 199 HB2 -0.06 0.02 -0.20 -0.04 2.88 2.60 1pg7H1 ASN 199 HB3 -0.06 -0.08 0.08 -0.04 2.79 2.69 1pg7H1 ASN 199 HD21 -0.04 -0.06 -0.19 -0.04 7.03 6.71 1pg7H1 ASN 199 HD22 -0.04 0.40 0.18 -0.04 7.74 8.25 1pg7H1 HIS 200 H 0.01 0.71 0.18 -0.55 8.41 8.77 1pg7H1 HIS 200 HA -0.12 0.24 0.93 -0.75 4.63 4.93 1pg7H1 HIS 200 HB2 -0.18 0.01 -0.07 -0.04 3.26 2.98 1pg7H1 HIS 200 HB3 -0.07 -0.07 0.19 -0.04 3.20 3.20 1pg7H1 HIS 200 HD2 -0.12 0.20 -0.04 -0.04 6.97 6.97 1pg7H1 HIS 200 HE1 0.10 0.11 -0.23 -0.04 7.75 7.69 1pg7H1 LYS 201 H -0.16 0.22 0.03 -0.55 8.42 7.96 1pg7H1 LYS 201 HA -0.10 0.01 0.36 -0.75 4.32 3.84 1pg7H1 LYS 201 HB2 -0.13 0.08 0.10 -0.04 1.87 1.88 1pg7H1 LYS 201 HB3 -0.09 0.01 0.03 -0.04 1.79 1.71 1pg7H1 LYS 201 HG2 -0.08 0.00 -0.01 -0.04 1.46 1.34 1pg7H1 LYS 201 HG3 -0.06 0.02 -0.00 -0.04 1.46 1.38 1pg7H1 LYS 201 HD2 -0.06 -0.00 -0.01 -0.04 1.69 1.59 1pg7H1 LYS 201 HD3 -0.05 -0.04 -0.12 -0.04 1.68 1.43 1pg7H1 LYS 201 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.90 1pg7H1 LYS 201 HE3 -0.04 0.00 -0.05 -0.04 2.99 2.86 1pg7H1 PRO 202 HA -0.11 0.07 0.34 -0.51 4.44 4.23 1pg7H1 PRO 202 HB2 -0.18 0.09 -0.04 -0.04 2.28 2.10 1pg7H1 PRO 202 HB3 -0.10 0.00 0.09 -0.04 2.02 1.97 1pg7H1 PRO 202 HG2 -0.29 0.17 -0.10 -0.04 2.03 1.78 1pg7H1 PRO 202 HG3 -0.19 -0.00 0.00 -0.04 2.03 1.80 1pg7H1 PRO 202 HD2 -1.39 0.13 -0.21 -0.04 3.68 2.17 1pg7H1 PRO 202 HD3 -0.39 0.02 0.06 -0.04 3.65 3.30 1pg7H1 SER 203 H -0.16 0.22 -0.38 -0.55 8.46 7.60 1pg7H1 SER 203 HA 0.04 0.22 0.86 -0.75 4.49 4.86 1pg7H1 SER 203 HB2 0.12 -0.02 0.05 -0.04 3.95 4.06 1pg7H1 SER 203 HB3 0.25 0.01 -0.24 -0.04 3.93 3.91 1pg7H1 ASN 204 H -0.05 0.37 -0.13 -0.55 8.53 8.17 1pg7H1 ASN 204 HA -0.02 -0.01 0.29 -0.75 4.76 4.26 1pg7H1 ASN 204 HB2 0.00 0.17 -0.22 -0.04 2.88 2.80 1pg7H1 ASN 204 HB3 -0.01 -0.07 0.23 -0.04 2.79 2.90 1pg7H1 ASN 204 HD21 -0.02 -0.03 0.00 -0.04 7.03 6.94 1pg7H1 ASN 204 HD22 -0.02 -0.03 0.02 -0.04 7.74 7.67 1pg7H1 THR 205 H 0.03 0.39 -0.07 -0.55 8.28 8.07 1pg7H1 THR 205 HA 0.00 0.20 0.89 -0.75 4.39 4.73 1pg7H1 THR 205 HB 0.08 -0.08 0.12 -0.04 4.32 4.40 1pg7H1 THR 205 HG23 -0.03 0.02 -0.21 -0.04 1.22 0.96 1pg7H1 LYS 206 H -0.02 0.31 0.09 -0.55 8.42 8.24 1pg7H1 LYS 206 HA -0.05 0.29 0.91 -0.75 4.32 4.71 1pg7H1 LYS 206 HB2 -0.03 -0.01 -0.10 -0.04 1.87 1.69 1pg7H1 LYS 206 HB3 -0.03 0.00 0.09 -0.04 1.79 1.82 1pg7H1 LYS 206 HG2 -0.04 -0.02 -0.27 -0.04 1.46 1.09 1pg7H1 LYS 206 HG3 -0.04 0.02 -0.07 -0.04 1.46 1.33 1pg7H1 LYS 206 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.55 1pg7H1 LYS 206 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 1pg7H1 LYS 206 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 1pg7H1 LYS 206 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 1pg7H1 VAL 207 H -0.07 0.64 0.24 -0.55 8.24 8.50 1pg7H1 VAL 207 HA -0.05 0.18 0.96 -0.75 4.13 4.47 1pg7H1 VAL 207 HB -0.10 -0.04 0.03 -0.04 2.12 1.97 1pg7H1 VAL 207 HG13 -0.08 -0.01 -0.09 -0.04 0.97 0.75 1pg7H1 VAL 207 HG23 -0.07 0.01 -0.19 -0.04 0.95 0.67 1pg7H1 ASP 208 H -0.05 0.23 0.06 -0.55 8.40 8.09 1pg7H1 ASP 208 HA -0.10 0.31 0.94 -0.75 4.63 5.03 1pg7H1 ASP 208 HB2 -0.04 0.00 0.12 -0.04 2.71 2.76 1pg7H1 ASP 208 HB3 -0.04 -0.02 -0.03 -0.04 2.70 2.57 1pg7H1 LYS 209 H -0.12 0.40 0.10 -0.55 8.42 8.24 1pg7H1 LYS 209 HA -0.02 0.16 0.97 -0.75 4.32 4.68 1pg7H1 LYS 209 HB2 -0.05 0.02 -0.02 -0.04 1.87 1.77 1pg7H1 LYS 209 HB3 -0.08 -0.06 0.04 -0.04 1.79 1.65 1pg7H1 LYS 209 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.22 1pg7H1 LYS 209 HG3 0.04 0.14 -0.37 -0.04 1.46 1.23 1pg7H1 LYS 209 HD2 0.06 0.01 0.08 -0.04 1.69 1.80 1pg7H1 LYS 209 HD3 0.02 -0.07 0.14 -0.04 1.68 1.73 1pg7H1 LYS 209 HE2 -0.03 -0.09 0.04 -0.04 2.99 2.88 1pg7H1 LYS 209 HE3 0.03 0.23 0.16 -0.04 2.99 3.36 1pg7H1 LYS 210 H 0.02 0.17 0.21 -0.55 8.42 8.27 1pg7H1 LYS 210 HA 0.08 0.14 0.73 -0.75 4.32 4.52 1pg7H1 LYS 210 HB2 0.04 -0.02 0.15 -0.04 1.87 2.00 1pg7H1 LYS 210 HB3 0.06 0.03 -0.05 -0.04 1.79 1.80 1pg7H1 LYS 210 HG2 0.04 0.00 -0.08 -0.04 1.46 1.38 1pg7H1 LYS 210 HG3 0.02 -0.01 -0.05 -0.04 1.46 1.38 1pg7H1 LYS 210 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 1pg7H1 LYS 210 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1pg7H1 LYS 210 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1pg7H1 LYS 210 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 1pg7H1 VAL 211 H 0.20 0.63 0.33 -0.55 8.24 8.85 1pg7H1 VAL 211 HA 0.13 0.13 0.94 -0.75 4.13 4.57 1pg7H1 VAL 211 HB 0.33 -0.01 0.09 -0.04 2.12 2.48 1pg7H1 VAL 211 HG13 0.17 -0.04 -0.11 -0.04 0.97 0.95 1pg7H1 VAL 211 HG23 0.25 0.02 -0.22 -0.04 0.95 0.97 1pg7H1 GLU 212 H 0.10 0.28 0.19 -0.55 8.60 8.62 1pg7H1 GLU 212 HA 0.10 0.17 0.69 -0.75 4.29 4.50 1pg7H1 GLU 212 HB2 0.06 0.05 0.06 -0.04 2.09 2.22 1pg7H1 GLU 212 HB3 0.08 0.01 -0.30 -0.04 1.99 1.74 1pg7H1 GLU 212 HG2 0.06 -0.02 -0.07 -0.04 2.34 2.27 1pg7H1 GLU 212 HG3 0.05 -0.06 -0.32 -0.04 2.34 1.97 1pg7H1 PRO 213 HA 0.04 0.19 0.31 -0.51 4.44 4.47 1pg7H1 PRO 213 HB2 0.03 0.04 0.02 -0.04 2.28 2.32 1pg7H1 PRO 213 HB3 0.03 0.07 -0.03 -0.04 2.02 2.05 1pg7H1 PRO 213 HG2 0.04 0.03 0.03 -0.04 2.03 2.08 1pg7H1 PRO 213 HG3 0.04 0.06 0.00 -0.04 2.03 2.09 1pg7H1 PRO 213 HD2 0.06 0.10 0.16 -0.04 3.68 3.96 1pg7H1 PRO 213 HD3 0.07 0.10 0.08 -0.04 3.65 3.86