============================================================================= 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. TYR 34 0.840 16.966 7.668 46.656 -99.200 -91.000 TRP 37 1.040 10.295 9.572 57.729 -99.200 -91.000 TRP6 37 1.020 9.826 8.346 59.684 -99.200 -91.000 HIS 44 0.900 -8.265 3.933 55.337 -99.200 -91.000 PHE 46 1.000 -2.017 6.211 53.341 -99.200 -91.000 PHE 64 1.000 4.971 17.713 59.935 -99.200 -91.000 TYR 88 0.840 3.086 11.608 61.127 -99.200 -91.000 PHE 89 1.000 1.331 3.477 57.448 -99.200 -91.000 TRP 93 1.040 15.468 2.084 45.899 -99.200 -91.000 TRP6 93 1.020 13.710 1.302 44.528 -99.200 -91.000 TYR 94 0.840 15.748 -2.203 52.438 -99.200 -91.000 HIS 97 0.900 12.987 -4.939 47.491 -99.200 -91.000 TRP 98 1.040 9.832 2.674 47.078 -99.200 -91.000 TRP6 98 1.020 11.018 4.202 48.429 -99.200 -91.000 PHE 100 1.000 5.126 1.748 51.883 -99.200 -91.000 PHE 121 1.000 -23.287 -7.149 76.077 -99.200 -91.000 PHE 142 1.000 -10.327 2.571 73.253 -99.200 -91.000 TYR 143 0.840 -7.393 11.344 73.774 -99.200 -91.000 TRP 151 1.040 -11.111 -12.301 74.193 -99.200 -91.000 TRP6 151 1.020 -13.365 -12.432 74.839 -99.200 -91.000 TYR 175 0.840 -9.436 7.061 68.911 -99.200 -91.000 TYR 180 0.840 -17.224 -9.540 67.533 -99.200 -91.000 TRP 188 1.040 -21.568 -21.400 76.782 -99.200 -91.000 TRP6 188 1.020 -20.844 -19.387 77.780 -99.200 -91.000 HIS 191 0.900 -13.033 -24.755 78.238 -99.200 -91.000 TYR 194 0.840 -15.745 -19.033 78.493 -99.200 -91.000 HIS 197 0.900 -7.022 -10.176 81.375 -99.200 -91.000 HIS 200 0.900 -6.233 3.952 77.565 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg7Y1 GLN 1 HA -0.08 -0.03 0.15 -0.75 4.36 3.65 1pg7Y1 GLN 1 HB2 -0.04 0.01 -0.07 -0.04 2.15 2.01 1pg7Y1 GLN 1 HB3 -0.07 0.01 0.08 -0.04 2.02 2.00 1pg7Y1 GLN 1 HG2 -0.04 -0.03 0.03 -0.04 2.40 2.31 1pg7Y1 GLN 1 HG3 -0.04 0.00 0.01 -0.04 2.39 2.32 1pg7Y1 GLN 1 HE21 -0.07 -0.01 0.01 -0.04 6.97 6.87 1pg7Y1 GLN 1 HE22 -0.06 0.00 0.01 -0.04 7.69 7.61 1pg7Y1 ALA 2 H -0.08 0.16 0.02 -0.55 8.40 7.95 1pg7Y1 ALA 2 HA -0.12 -0.11 0.40 -0.75 4.34 3.75 1pg7Y1 ALA 2 HB3 -0.52 0.06 0.04 -0.04 1.41 0.94 1pg7Y1 VAL 3 H -0.03 0.07 0.18 -0.55 8.24 7.91 1pg7Y1 VAL 3 HA 0.03 0.25 0.92 -0.75 4.13 4.58 1pg7Y1 VAL 3 HB 0.02 -0.05 0.09 -0.04 2.12 2.14 1pg7Y1 VAL 3 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 1pg7Y1 VAL 3 HG23 0.01 0.01 -0.13 -0.04 0.95 0.80 1pg7Y1 VAL 4 H 0.08 0.31 0.12 -0.55 8.24 8.21 1pg7Y1 VAL 4 HA 0.09 0.33 0.97 -0.75 4.13 4.77 1pg7Y1 VAL 4 HB 0.12 0.10 -0.29 -0.04 2.12 2.00 1pg7Y1 VAL 4 HG13 0.05 -0.02 -0.25 -0.04 0.97 0.71 1pg7Y1 VAL 4 HG23 0.19 0.03 -0.23 -0.04 0.95 0.90 1pg7Y1 THR 5 H 0.06 0.51 0.28 -0.55 8.28 8.58 1pg7Y1 THR 5 HA 0.07 0.14 1.20 -0.75 4.39 5.04 1pg7Y1 THR 5 HB 0.05 0.07 -0.02 -0.04 4.32 4.38 1pg7Y1 THR 5 HG23 0.05 0.00 -0.14 -0.04 1.22 1.08 1pg7Y1 GLN 6 H 0.06 0.20 0.25 -0.55 8.47 8.44 1pg7Y1 GLN 6 HA 0.09 0.27 0.94 -0.75 4.36 4.90 1pg7Y1 GLN 6 HB2 0.06 0.05 -0.11 -0.04 2.15 2.10 1pg7Y1 GLN 6 HB3 0.12 0.08 0.02 -0.04 2.02 2.20 1pg7Y1 GLN 6 HG2 0.06 0.17 -0.00 -0.04 2.40 2.58 1pg7Y1 GLN 6 HG3 0.05 -0.15 -0.22 -0.04 2.39 2.03 1pg7Y1 GLN 6 HE21 0.17 0.31 0.01 -0.04 6.97 7.42 1pg7Y1 GLN 6 HE22 0.30 0.05 -0.08 -0.04 7.69 7.92 1pg7Y1 GLU 7 H 0.09 0.12 0.14 -0.55 8.60 8.40 1pg7Y1 GLU 7 HA 0.04 0.01 0.45 -0.75 4.29 4.04 1pg7Y1 GLU 7 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 1pg7Y1 GLU 7 HB3 0.03 0.07 0.01 -0.04 1.99 2.06 1pg7Y1 GLU 7 HG2 0.03 0.05 0.06 -0.04 2.34 2.44 1pg7Y1 GLU 7 HG3 0.05 -0.01 0.05 -0.04 2.34 2.39 1pg7Y1 SER 8 H 0.02 0.06 0.21 -0.55 8.46 8.21 1pg7Y1 SER 8 HA 0.02 0.22 0.48 -0.75 4.49 4.45 1pg7Y1 SER 8 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1pg7Y1 SER 8 HB3 0.02 0.02 0.18 -0.04 3.93 4.10 1pg7Y1 ALA 9 H 0.00 0.14 0.05 -0.55 8.40 8.05 1pg7Y1 ALA 9 HA 0.00 0.20 0.89 -0.75 4.34 4.68 1pg7Y1 ALA 9 HB3 -0.02 0.01 -0.04 -0.04 1.41 1.31 1pg7Y1 LEU 11 H 0.00 0.78 0.34 -0.55 8.37 8.94 1pg7Y1 LEU 11 HA -0.02 0.10 0.76 -0.75 4.35 4.44 1pg7Y1 LEU 11 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.57 1pg7Y1 LEU 11 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.55 1pg7Y1 LEU 11 HG 0.02 -0.04 -0.35 -0.04 1.64 1.23 1pg7Y1 LEU 11 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1pg7Y1 LEU 11 HD23 -0.00 0.05 0.12 -0.04 0.89 1.01 1pg7Y1 THR 12 H -0.03 0.20 0.17 -0.55 8.28 8.07 1pg7Y1 THR 12 HA -0.03 0.21 1.16 -0.75 4.39 4.98 1pg7Y1 THR 12 HB -0.08 -0.01 -0.03 -0.04 4.32 4.16 1pg7Y1 THR 12 HG23 -0.06 -0.00 0.06 -0.04 1.22 1.18 1pg7Y1 SER 13 H -0.01 0.74 0.37 -0.55 8.46 9.02 1pg7Y1 SER 13 HA -0.02 0.15 0.74 -0.75 4.49 4.61 1pg7Y1 SER 13 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.89 1pg7Y1 SER 13 HB3 -0.03 -0.02 -0.19 -0.04 3.93 3.65 1pg7Y1 SER 14 H -0.01 0.16 0.17 -0.55 8.46 8.23 1pg7Y1 SER 14 HA 0.02 0.19 0.93 -0.75 4.49 4.88 1pg7Y1 SER 14 HB2 -0.00 -0.02 -0.03 -0.04 3.95 3.86 1pg7Y1 SER 14 HB3 0.01 0.11 0.08 -0.04 3.93 4.09 1pg7Y1 PRO 15 HA -0.01 0.29 0.42 -0.51 4.44 4.64 1pg7Y1 PRO 15 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 1pg7Y1 PRO 15 HB3 0.00 -0.03 0.09 -0.04 2.02 2.04 1pg7Y1 PRO 15 HG2 0.02 0.06 0.08 -0.04 2.03 2.15 1pg7Y1 PRO 15 HG3 0.02 0.01 -0.04 -0.04 2.03 1.98 1pg7Y1 PRO 15 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1pg7Y1 PRO 15 HD3 0.03 0.26 0.20 -0.04 3.65 4.10 1pg7Y1 GLY 16 H -0.03 0.59 0.14 -0.55 8.43 8.58 1pg7Y1 GLY 16 HA2 -0.03 -0.01 0.31 -0.51 4.01 3.76 1pg7Y1 GLY 16 HA3 -0.02 0.12 0.58 -0.51 4.01 4.18 1pg7Y1 GLU 17 H -0.03 0.48 -0.26 -0.55 8.60 8.25 1pg7Y1 GLU 17 HA -0.04 0.10 0.45 -0.75 4.29 4.05 1pg7Y1 GLU 17 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 1pg7Y1 GLU 17 HB3 -0.04 -0.04 0.04 -0.04 1.99 1.92 1pg7Y1 GLU 17 HG2 -0.04 0.11 0.02 -0.04 2.34 2.38 1pg7Y1 GLU 17 HG3 -0.03 0.01 0.10 -0.04 2.34 2.39 1pg7Y1 THR 18 H -0.05 0.21 0.20 -0.55 8.28 8.09 1pg7Y1 THR 18 HA -0.09 0.30 1.12 -0.75 4.39 4.96 1pg7Y1 THR 18 HB -0.05 -0.04 0.21 -0.04 4.32 4.40 1pg7Y1 THR 18 HG23 -0.07 0.00 -0.16 -0.04 1.22 0.95 1pg7Y1 VAL 19 H -0.12 0.51 0.27 -0.55 8.24 8.35 1pg7Y1 VAL 19 HA -0.07 0.20 1.00 -0.75 4.13 4.50 1pg7Y1 VAL 19 HB -0.13 -0.01 -0.07 -0.04 2.12 1.87 1pg7Y1 VAL 19 HG13 -0.07 0.01 -0.16 -0.04 0.97 0.72 1pg7Y1 VAL 19 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 1pg7Y1 THR 20 H -0.07 0.20 0.10 -0.55 8.28 7.96 1pg7Y1 THR 20 HA -0.15 0.35 1.14 -0.75 4.39 4.98 1pg7Y1 THR 20 HB -0.05 -0.03 0.07 -0.04 4.32 4.27 1pg7Y1 THR 20 HG23 -0.05 -0.01 -0.27 -0.04 1.22 0.86 1pg7Y1 LEU 21 H -0.23 0.68 0.32 -0.55 8.37 8.59 1pg7Y1 LEU 21 HA 0.01 0.08 0.72 -0.75 4.35 4.41 1pg7Y1 LEU 21 HB2 -0.38 -0.05 0.08 -0.04 1.64 1.24 1pg7Y1 LEU 21 HB3 0.14 0.02 0.05 -0.04 1.64 1.81 1pg7Y1 LEU 21 HG -0.31 0.07 -0.06 -0.04 1.64 1.31 1pg7Y1 LEU 21 HD13 -0.13 0.01 -0.07 -0.04 0.93 0.70 1pg7Y1 LEU 21 HD23 -0.05 -0.01 -0.24 -0.04 0.89 0.55 1pg7Y1 THR 22 H 0.17 0.13 0.22 -0.55 8.28 8.25 1pg7Y1 THR 22 HA 0.31 0.32 1.13 -0.75 4.39 5.40 1pg7Y1 THR 22 HB 0.13 0.02 0.03 -0.04 4.32 4.46 1pg7Y1 THR 22 HG23 0.06 0.02 -0.26 -0.04 1.22 0.99 1pg7Y1 CYS 23 H 0.25 0.57 0.23 -0.55 8.50 9.00 1pg7Y1 CYS 23 HA 0.08 0.21 0.88 -0.75 4.58 5.01 1pg7Y1 CYS 23 HB2 -0.26 0.01 -0.28 -0.04 2.97 2.41 1pg7Y1 CYS 23 HB3 0.06 -0.05 0.08 -0.04 2.97 3.01 1pg7Y1 ARG 24 H 0.07 0.60 0.29 -0.55 8.46 8.86 1pg7Y1 ARG 24 HA 0.07 0.14 1.05 -0.75 4.34 4.84 1pg7Y1 ARG 24 HB2 0.06 -0.02 -0.03 -0.04 1.90 1.88 1pg7Y1 ARG 24 HB3 0.06 0.06 0.14 -0.04 1.80 2.02 1pg7Y1 ARG 24 HG2 0.05 -0.06 -0.28 -0.04 1.67 1.35 1pg7Y1 ARG 24 HG3 0.05 0.14 -0.02 -0.04 1.67 1.80 1pg7Y1 ARG 24 HD2 0.04 -0.02 -0.04 -0.04 3.22 3.16 1pg7Y1 ARG 24 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.13 1pg7Y1 SER 25 H 0.07 0.26 0.31 -0.55 8.46 8.55 1pg7Y1 SER 25 HA 0.13 0.17 0.88 -0.75 4.49 4.91 1pg7Y1 SER 25 HB2 0.11 -0.04 0.05 -0.04 3.95 4.03 1pg7Y1 SER 25 HB3 0.09 0.32 0.14 -0.04 3.93 4.44 1pg7Y1 SER 26 H 0.06 0.30 0.27 -0.55 8.46 8.55 1pg7Y1 SER 26 HA 0.03 0.14 0.55 -0.75 4.49 4.45 1pg7Y1 SER 26 HB2 0.01 0.03 0.14 -0.04 3.95 4.09 1pg7Y1 SER 26 HB3 0.02 0.15 0.23 -0.04 3.93 4.29 1pg7Y1 THR 27 H 0.06 0.02 -0.11 -0.55 8.28 7.70 1pg7Y1 THR 27 HA 0.01 0.14 0.58 -0.75 4.39 4.37 1pg7Y1 THR 27 HB 0.02 0.02 0.04 -0.04 4.32 4.36 1pg7Y1 THR 27 HG23 -0.09 -0.01 -0.00 -0.04 1.22 1.07 1pg7Y1 GLY 27 H 0.06 0.27 -0.21 -0.55 8.43 8.01 1pg7Y1 GLY 27 HA2 0.03 0.06 0.22 -0.51 4.01 3.81 1pg7Y1 GLY 27 HA3 0.03 0.07 0.52 -0.51 4.01 4.12 1pg7Y1 ALA 27 H 0.03 0.09 0.12 -0.55 8.40 8.09 1pg7Y1 ALA 27 HA 0.03 0.22 0.57 -0.75 4.34 4.42 1pg7Y1 ALA 27 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1pg7Y1 VAL 27 H 0.04 0.52 0.15 -0.55 8.24 8.40 1pg7Y1 VAL 27 HA 0.01 0.01 0.56 -0.75 4.13 3.96 1pg7Y1 VAL 27 HB 0.05 -0.05 -0.01 -0.04 2.12 2.06 1pg7Y1 VAL 27 HG13 0.02 -0.00 -0.08 -0.04 0.97 0.86 1pg7Y1 VAL 27 HG23 0.05 0.08 0.26 -0.04 0.95 1.29 1pg7Y1 THR 28 H -0.03 0.12 0.20 -0.55 8.28 8.03 1pg7Y1 THR 28 HA -0.01 0.28 0.87 -0.75 4.39 4.78 1pg7Y1 THR 28 HB -0.01 0.17 -0.08 -0.04 4.32 4.37 1pg7Y1 THR 28 HG23 -0.03 -0.04 -0.01 -0.04 1.22 1.10 1pg7Y1 THR 29 H -0.03 0.24 0.14 -0.55 8.28 8.08 1pg7Y1 THR 29 HA -0.08 0.10 0.40 -0.75 4.39 4.05 1pg7Y1 THR 29 HB -0.05 0.04 0.13 -0.04 4.32 4.40 1pg7Y1 THR 29 HG23 -0.07 0.01 -0.06 -0.04 1.22 1.06 1pg7Y1 SER 30 H -0.05 0.04 -0.34 -0.55 8.46 7.56 1pg7Y1 SER 30 HA -0.05 0.15 0.46 -0.75 4.49 4.29 1pg7Y1 SER 30 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.88 1pg7Y1 SER 30 HB3 0.05 0.05 0.06 -0.04 3.93 4.05 1pg7Y1 ASN 31 H -0.05 0.40 -0.38 -0.55 8.53 7.95 1pg7Y1 ASN 31 HA -0.09 0.52 0.77 -0.75 4.76 5.20 1pg7Y1 ASN 31 HB2 -0.07 0.16 0.15 -0.04 2.88 3.07 1pg7Y1 ASN 31 HB3 -0.18 -0.10 0.17 -0.04 2.79 2.64 1pg7Y1 ASN 31 HD21 -0.39 -0.06 -0.03 -0.04 7.03 6.51 1pg7Y1 ASN 31 HD22 -0.51 0.74 0.14 -0.04 7.74 8.07 1pg7Y1 TYR 32 H -0.08 0.30 -0.50 -0.55 8.29 7.46 1pg7Y1 TYR 32 HA 0.04 0.03 0.27 -0.75 4.56 4.15 1pg7Y1 TYR 32 HB2 -0.18 0.03 -0.42 -0.04 3.06 2.44 1pg7Y1 TYR 32 HB3 0.13 -0.04 0.17 -0.04 2.98 3.20 1pg7Y1 TYR 32 HD2 -0.05 0.05 -0.04 -0.04 7.15 7.07 1pg7Y1 TYR 32 HE2 -0.08 -0.01 0.01 -0.04 6.85 6.74 1pg7Y1 ALA 33 H 0.08 0.01 -0.34 -0.55 8.40 7.60 1pg7Y1 ALA 33 HA 0.08 0.25 0.44 -0.75 4.34 4.36 1pg7Y1 ALA 33 HB3 0.09 -0.02 0.01 -0.04 1.41 1.44 1pg7Y1 ASN 34 H -0.09 0.44 0.39 -0.55 8.53 8.72 1pg7Y1 ASN 34 HA 0.11 0.19 0.90 -0.75 4.76 5.21 1pg7Y1 ASN 34 HB2 -0.03 0.15 0.03 -0.04 2.88 2.99 1pg7Y1 ASN 34 HB3 -0.34 -0.10 0.14 -0.04 2.79 2.44 1pg7Y1 ASN 34 HD21 -0.21 -0.02 -0.09 -0.04 7.03 6.67 1pg7Y1 ASN 34 HD22 -0.41 -0.05 -0.14 -0.04 7.74 7.10 1pg7Y1 TRP 35 H 0.32 0.61 0.31 -0.55 7.97 8.67 1pg7Y1 TRP 35 HA 0.15 0.39 1.21 -0.75 4.62 5.62 1pg7Y1 TRP 35 HB2 0.10 -0.13 0.10 -0.04 3.23 3.26 1pg7Y1 TRP 35 HB3 0.18 0.06 -0.06 -0.04 3.23 3.36 1pg7Y1 TRP 35 HD1 0.07 0.02 -0.31 -0.04 7.22 6.96 1pg7Y1 TRP 35 HE1 0.06 0.01 -0.28 -0.04 10.20 9.96 1pg7Y1 TRP 35 HE3 0.17 0.06 -0.27 -0.04 7.59 7.51 1pg7Y1 TRP 35 HZ2 0.05 0.02 -0.59 -0.04 7.44 6.87 1pg7Y1 TRP 35 HZ3 0.08 0.03 -0.25 -0.04 7.13 6.94 1pg7Y1 TRP 35 HH2 0.05 -0.04 -0.65 -0.04 7.19 6.51 1pg7Y1 VAL 36 H 0.39 0.81 0.37 -0.55 8.24 9.26 1pg7Y1 VAL 36 HA 0.23 0.12 1.02 -0.75 4.13 4.74 1pg7Y1 VAL 36 HB 0.35 -0.02 0.01 -0.04 2.12 2.41 1pg7Y1 VAL 36 HG13 0.37 0.00 -0.27 -0.04 0.97 1.03 1pg7Y1 VAL 36 HG23 0.10 -0.01 -0.27 -0.04 0.95 0.73 1pg7Y1 GLN 37 H 0.13 0.82 0.35 -0.55 8.47 9.22 1pg7Y1 GLN 37 HA -0.26 0.23 0.97 -0.75 4.36 4.54 1pg7Y1 GLN 37 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.04 1pg7Y1 GLN 37 HB3 -0.03 0.08 0.20 -0.04 2.02 2.22 1pg7Y1 GLN 37 HG2 -0.19 -0.02 -0.27 -0.04 2.40 1.88 1pg7Y1 GLN 37 HG3 -0.53 0.02 -0.13 -0.04 2.39 1.72 1pg7Y1 GLN 37 HE21 0.18 -0.04 -0.09 -0.04 6.97 6.98 1pg7Y1 GLN 37 HE22 0.35 0.00 -0.11 -0.04 7.69 7.89 1pg7Y1 GLU 38 H -0.18 0.91 0.37 -0.55 8.60 9.15 1pg7Y1 GLU 38 HA -0.60 0.24 0.97 -0.75 4.29 4.15 1pg7Y1 GLU 38 HB2 -0.83 -0.04 -0.05 -0.04 2.09 1.13 1pg7Y1 GLU 38 HB3 -0.02 -0.03 0.18 -0.04 1.99 2.08 1pg7Y1 GLU 38 HG2 -0.26 0.06 -0.39 -0.04 2.34 1.72 1pg7Y1 GLU 38 HG3 -0.88 -0.04 -0.16 -0.04 2.34 1.21 1pg7Y1 LYS 39 H -0.22 0.71 0.20 -0.55 8.42 8.55 1pg7Y1 LYS 39 HA -0.11 0.15 0.75 -0.75 4.32 4.35 1pg7Y1 LYS 39 HB2 -0.09 0.04 0.14 -0.04 1.87 1.92 1pg7Y1 LYS 39 HB3 -0.06 0.06 0.10 -0.04 1.79 1.85 1pg7Y1 LYS 39 HG2 -0.10 -0.07 -0.09 -0.04 1.46 1.17 1pg7Y1 LYS 39 HG3 -0.04 -0.04 0.01 -0.04 1.46 1.36 1pg7Y1 LYS 39 HD2 -0.03 -0.06 0.11 -0.04 1.69 1.67 1pg7Y1 LYS 39 HD3 -0.05 0.09 0.12 -0.04 1.68 1.80 1pg7Y1 LYS 39 HE2 0.03 0.22 0.08 -0.04 2.99 3.27 1pg7Y1 LYS 39 HE3 0.01 -0.12 -0.02 -0.04 2.99 2.82 1pg7Y1 PRO 40 HA -0.12 -0.06 0.49 -0.51 4.44 4.24 1pg7Y1 PRO 40 HB2 -0.06 0.03 0.00 -0.04 2.28 2.21 1pg7Y1 PRO 40 HB3 -0.04 0.03 0.13 -0.04 2.02 2.10 1pg7Y1 PRO 40 HG2 -0.04 0.03 0.11 -0.04 2.03 2.09 1pg7Y1 PRO 40 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 1pg7Y1 PRO 40 HD2 -0.04 0.16 0.27 -0.04 3.68 4.03 1pg7Y1 PRO 40 HD3 -0.03 0.14 0.19 -0.04 3.65 3.91 1pg7Y1 ASP 41 H -0.22 0.08 0.22 -0.55 8.40 7.93 1pg7Y1 ASP 41 HA -0.13 -0.00 0.31 -0.75 4.63 4.05 1pg7Y1 ASP 41 HB2 -0.04 0.25 0.41 -0.04 2.71 3.29 1pg7Y1 ASP 41 HB3 -0.02 -0.03 0.20 -0.04 2.70 2.80 1pg7Y1 HIS 42 H -0.33 -0.01 0.08 -0.55 8.41 7.61 1pg7Y1 HIS 42 HA -0.10 0.02 0.27 -0.75 4.63 4.07 1pg7Y1 HIS 42 HB2 0.04 0.13 -0.09 -0.04 3.26 3.30 1pg7Y1 HIS 42 HB3 0.14 -0.02 0.17 -0.04 3.20 3.44 1pg7Y1 HIS 42 HD2 0.03 0.02 -0.08 -0.04 6.97 6.90 1pg7Y1 HIS 42 HE1 0.07 0.03 0.00 -0.04 7.75 7.80 1pg7Y1 LEU 43 H -0.12 0.46 -0.22 -0.55 8.37 7.95 1pg7Y1 LEU 43 HA 0.06 0.16 0.91 -0.75 4.35 4.72 1pg7Y1 LEU 43 HB2 -0.06 -0.07 0.06 -0.04 1.64 1.54 1pg7Y1 LEU 43 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1pg7Y1 LEU 43 HG -0.02 0.04 -0.43 -0.04 1.64 1.18 1pg7Y1 LEU 43 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1pg7Y1 LEU 43 HD23 0.03 0.01 -0.08 -0.04 0.89 0.80 1pg7Y1 PHE 44 H 0.27 0.19 0.10 -0.55 8.34 8.35 1pg7Y1 PHE 44 HA 0.01 0.37 0.92 -0.75 4.62 5.17 1pg7Y1 PHE 44 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 1pg7Y1 PHE 44 HB3 -0.02 -0.04 -0.12 -0.04 3.06 2.83 1pg7Y1 PHE 44 HD2 -0.02 0.04 -0.17 -0.04 7.28 7.09 1pg7Y1 PHE 44 HE2 -0.22 0.00 -0.11 -0.04 7.38 7.01 1pg7Y1 PHE 44 HZ -0.21 0.01 -0.08 -0.04 7.32 7.00 1pg7Y1 THR 45 H 0.11 0.46 0.28 -0.55 8.28 8.59 1pg7Y1 THR 45 HA 0.06 0.07 0.75 -0.75 4.39 4.51 1pg7Y1 THR 45 HB -0.01 0.04 0.04 -0.04 4.32 4.35 1pg7Y1 THR 45 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.97 1pg7Y1 GLY 46 H 0.04 0.14 0.13 -0.55 8.43 8.19 1pg7Y1 GLY 46 HA2 0.10 0.05 0.68 -0.51 4.01 4.32 1pg7Y1 GLY 46 HA3 0.05 0.02 0.31 -0.51 4.01 3.87 1pg7Y1 VAL 47 H 0.14 0.70 0.44 -0.55 8.24 8.97 1pg7Y1 VAL 47 HA -0.07 0.20 0.86 -0.75 4.13 4.37 1pg7Y1 VAL 47 HB 0.20 -0.08 0.05 -0.04 2.12 2.24 1pg7Y1 VAL 47 HG13 -0.22 -0.00 -0.16 -0.04 0.97 0.54 1pg7Y1 VAL 47 HG23 0.20 0.00 -0.18 -0.04 0.95 0.93 1pg7Y1 ILE 48 H 0.22 0.30 0.34 -0.55 8.25 8.56 1pg7Y1 ILE 48 HA 0.10 0.39 0.96 -0.75 4.18 4.88 1pg7Y1 ILE 48 HB 0.46 -0.15 -0.04 -0.04 1.89 2.11 1pg7Y1 ILE 48 HG12 0.05 -0.10 -0.46 -0.04 1.49 0.94 1pg7Y1 ILE 48 HG13 -0.06 0.01 -0.32 -0.04 1.21 0.81 1pg7Y1 ILE 48 HG23 0.23 0.02 -0.48 -0.04 0.93 0.66 1pg7Y1 ILE 48 HD13 0.05 0.05 -0.35 -0.04 0.88 0.59 1pg7Y1 GLY 49 H 0.11 0.80 0.27 -0.55 8.43 9.06 1pg7Y1 GLY 49 HA2 0.14 0.15 0.89 -0.51 4.01 4.69 1pg7Y1 GLY 49 HA3 0.11 0.02 0.26 -0.51 4.01 3.88 1pg7Y1 GLY 50 H 0.23 0.26 0.08 -0.55 8.43 8.46 1pg7Y1 GLY 50 HA2 0.12 0.02 0.32 -0.51 4.01 3.96 1pg7Y1 GLY 50 HA3 0.09 0.04 0.37 -0.51 4.01 4.00 1pg7Y1 THR 51 H 0.14 0.64 -0.29 -0.55 8.28 8.22 1pg7Y1 THR 51 HA 0.15 -0.02 0.21 -0.75 4.39 3.98 1pg7Y1 THR 51 HB 0.01 0.22 0.10 -0.04 4.32 4.60 1pg7Y1 THR 51 HG23 0.06 -0.01 -0.24 -0.04 1.22 0.99 1pg7Y1 ASN 52 H 0.06 0.61 -0.22 -0.55 8.53 8.44 1pg7Y1 ASN 52 HA 0.08 0.09 0.76 -0.75 4.76 4.93 1pg7Y1 ASN 52 HB2 0.03 0.08 0.24 -0.04 2.88 3.19 1pg7Y1 ASN 52 HB3 0.04 -0.06 -0.32 -0.04 2.79 2.41 1pg7Y1 ASN 52 HD21 0.01 -0.03 0.02 -0.04 7.03 6.98 1pg7Y1 ASN 52 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1pg7Y1 ASN 53 H 0.08 0.48 -0.01 -0.55 8.53 8.54 1pg7Y1 ASN 53 HA 0.04 0.16 1.03 -0.75 4.76 5.23 1pg7Y1 ASN 53 HB2 0.06 0.02 0.09 -0.04 2.88 3.01 1pg7Y1 ASN 53 HB3 0.04 0.05 -0.01 -0.04 2.79 2.83 1pg7Y1 ASN 53 HD21 0.02 -0.02 0.06 -0.04 7.03 7.06 1pg7Y1 ASN 53 HD22 0.06 0.08 0.06 -0.04 7.74 7.90 1pg7Y1 ARG 54 H 0.04 0.16 0.14 -0.55 8.46 8.25 1pg7Y1 ARG 54 HA 0.04 0.16 0.60 -0.75 4.34 4.40 1pg7Y1 ARG 54 HB2 0.04 -0.07 0.16 -0.04 1.90 1.99 1pg7Y1 ARG 54 HB3 0.03 0.03 -0.06 -0.04 1.80 1.77 1pg7Y1 ARG 54 HG2 0.04 0.02 -0.00 -0.04 1.67 1.69 1pg7Y1 ARG 54 HG3 0.07 -0.04 -0.07 -0.04 1.67 1.59 1pg7Y1 ARG 54 HD2 0.06 0.10 -0.16 -0.04 3.22 3.18 1pg7Y1 ARG 54 HD3 0.12 0.20 -0.07 -0.04 3.22 3.44 1pg7Y1 ALA 55 H 0.02 0.52 0.17 -0.55 8.40 8.57 1pg7Y1 ALA 55 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1pg7Y1 ALA 55 HB3 0.02 0.00 -0.07 -0.04 1.41 1.32 1pg7Y1 PRO 56 HA 0.02 0.02 0.39 -0.51 4.44 4.36 1pg7Y1 PRO 56 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 1pg7Y1 PRO 56 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 1pg7Y1 PRO 56 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1pg7Y1 PRO 56 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 1pg7Y1 PRO 56 HD2 0.01 0.07 0.15 -0.04 3.68 3.88 1pg7Y1 PRO 56 HD3 0.02 0.12 0.21 -0.04 3.65 3.96 1pg7Y1 GLY 57 H 0.02 0.11 0.11 -0.55 8.43 8.12 1pg7Y1 GLY 57 HA2 0.01 -0.05 0.34 -0.51 4.01 3.80 1pg7Y1 GLY 57 HA3 0.01 0.14 0.58 -0.51 4.01 4.23 1pg7Y1 VAL 58 H 0.00 0.49 -0.43 -0.55 8.24 7.75 1pg7Y1 VAL 58 HA -0.03 0.04 0.44 -0.75 4.13 3.82 1pg7Y1 VAL 58 HB -0.01 0.02 0.09 -0.04 2.12 2.18 1pg7Y1 VAL 58 HG13 -0.20 0.02 -0.04 -0.04 0.97 0.71 1pg7Y1 VAL 58 HG23 -0.07 0.03 0.05 -0.04 0.95 0.91 1pg7Y1 PRO 59 HA 0.09 0.02 0.43 -0.51 4.44 4.47 1pg7Y1 PRO 59 HB2 0.36 -0.05 0.05 -0.04 2.28 2.60 1pg7Y1 PRO 59 HB3 0.12 -0.01 0.11 -0.04 2.02 2.21 1pg7Y1 PRO 59 HG2 0.22 0.01 0.07 -0.04 2.03 2.29 1pg7Y1 PRO 59 HG3 0.11 0.08 0.12 -0.04 2.03 2.29 1pg7Y1 PRO 59 HD2 0.09 0.07 0.19 -0.04 3.68 3.99 1pg7Y1 PRO 59 HD3 0.04 0.25 0.28 -0.04 3.65 4.18 1pg7Y1 ALA 60 H 0.06 0.10 0.18 -0.55 8.40 8.20 1pg7Y1 ALA 60 HA 0.06 0.19 0.41 -0.75 4.34 4.25 1pg7Y1 ALA 60 HB3 0.02 -0.00 0.12 -0.04 1.41 1.51 1pg7Y1 ARG 61 H 0.03 -0.02 -0.42 -0.55 8.46 7.50 1pg7Y1 ARG 61 HA -0.07 0.11 0.45 -0.75 4.34 4.07 1pg7Y1 ARG 61 HB2 -0.20 -0.01 -0.04 -0.04 1.90 1.60 1pg7Y1 ARG 61 HB3 -0.09 0.02 0.05 -0.04 1.80 1.74 1pg7Y1 ARG 61 HG2 -0.04 -0.10 -0.08 -0.04 1.67 1.41 1pg7Y1 ARG 61 HG3 -0.56 0.01 -0.26 -0.04 1.67 0.82 1pg7Y1 ARG 61 HD2 -0.21 0.11 -0.29 -0.04 3.22 2.78 1pg7Y1 ARG 61 HD3 -0.08 0.01 -0.04 -0.04 3.22 3.07 1pg7Y1 PHE 62 H 0.20 0.41 -0.33 -0.55 8.34 8.06 1pg7Y1 PHE 62 HA -0.10 0.18 0.79 -0.75 4.62 4.74 1pg7Y1 PHE 62 HB2 -0.02 0.16 0.03 -0.04 3.15 3.28 1pg7Y1 PHE 62 HB3 -0.06 -0.05 -0.12 -0.04 3.06 2.79 1pg7Y1 PHE 62 HD2 -0.06 0.05 -0.07 -0.04 7.28 7.16 1pg7Y1 PHE 62 HE2 0.02 -0.01 -0.08 -0.04 7.38 7.26 1pg7Y1 PHE 62 HZ 0.11 0.01 -0.09 -0.04 7.32 7.31 1pg7Y1 SER 63 H -0.04 0.46 0.31 -0.55 8.46 8.65 1pg7Y1 SER 63 HA 0.02 0.10 0.58 -0.75 4.49 4.44 1pg7Y1 SER 63 HB2 -0.01 0.01 0.07 -0.04 3.95 3.97 1pg7Y1 SER 63 HB3 -0.01 0.15 -0.29 -0.04 3.93 3.74 1pg7Y1 GLY 64 H 0.00 0.23 0.16 -0.55 8.43 8.27 1pg7Y1 GLY 64 HA2 -0.13 0.32 1.16 -0.51 4.01 4.84 1pg7Y1 GLY 64 HA3 0.01 0.04 0.35 -0.51 4.01 3.90 1pg7Y1 SER 65 H 0.07 0.48 0.41 -0.55 8.46 8.86 1pg7Y1 SER 65 HA 0.05 0.07 0.39 -0.75 4.49 4.25 1pg7Y1 SER 65 HB2 0.02 -0.07 0.12 -0.04 3.95 3.98 1pg7Y1 SER 65 HB3 0.01 0.18 -0.24 -0.04 3.93 3.83 1pg7Y1 LEU 66 H 0.04 0.22 0.12 -0.55 8.37 8.21 1pg7Y1 LEU 66 HA 0.08 0.24 0.87 -0.75 4.35 4.78 1pg7Y1 LEU 66 HB2 0.03 -0.05 0.13 -0.04 1.64 1.71 1pg7Y1 LEU 66 HB3 0.03 0.12 -0.03 -0.04 1.64 1.72 1pg7Y1 LEU 66 HG 0.04 -0.06 -0.22 -0.04 1.64 1.36 1pg7Y1 LEU 66 HD13 0.01 0.00 -0.12 -0.04 0.93 0.79 1pg7Y1 LEU 66 HD23 0.07 0.03 -0.23 -0.04 0.89 0.71 1pg7Y1 ILE 67 H 0.06 0.64 0.08 -0.55 8.25 8.48 1pg7Y1 ILE 67 HA 0.02 0.13 0.80 -0.75 4.18 4.37 1pg7Y1 ILE 67 HB 0.03 -0.01 0.04 -0.04 1.89 1.91 1pg7Y1 ILE 67 HG12 0.03 -0.06 -0.43 -0.04 1.49 1.00 1pg7Y1 ILE 67 HG13 0.01 0.01 -0.19 -0.04 1.21 1.00 1pg7Y1 ILE 67 HG23 0.01 -0.00 -0.09 -0.04 0.93 0.81 1pg7Y1 ILE 67 HD13 0.00 0.06 -0.18 -0.04 0.88 0.72 1pg7Y1 GLY 68 H 0.02 0.16 0.05 -0.55 8.43 8.11 1pg7Y1 GLY 68 HA2 0.02 0.05 0.33 -0.51 4.01 3.90 1pg7Y1 GLY 68 HA3 0.02 0.06 0.57 -0.51 4.01 4.15 1pg7Y1 ASP 69 H 0.03 0.15 0.17 -0.55 8.40 8.21 1pg7Y1 ASP 69 HA 0.03 0.20 0.73 -0.75 4.63 4.83 1pg7Y1 ASP 69 HB2 0.03 -0.06 0.23 -0.04 2.71 2.87 1pg7Y1 ASP 69 HB3 0.02 0.01 0.07 -0.04 2.70 2.76 1pg7Y1 LYS 70 H 0.05 0.39 -0.36 -0.55 8.42 7.95 1pg7Y1 LYS 70 HA 0.07 0.04 0.86 -0.75 4.32 4.53 1pg7Y1 LYS 70 HB2 0.10 0.29 0.06 -0.04 1.87 2.28 1pg7Y1 LYS 70 HB3 0.07 -0.03 -0.08 -0.04 1.79 1.71 1pg7Y1 LYS 70 HG2 0.06 -0.08 -0.04 -0.04 1.46 1.36 1pg7Y1 LYS 70 HG3 0.09 0.07 -0.10 -0.04 1.46 1.48 1pg7Y1 LYS 70 HD2 0.09 -0.05 -0.22 -0.04 1.69 1.47 1pg7Y1 LYS 70 HD3 0.06 -0.02 -0.13 -0.04 1.68 1.55 1pg7Y1 LYS 70 HE2 0.05 -0.01 -0.06 -0.04 2.99 2.93 1pg7Y1 LYS 70 HE3 0.06 0.01 -0.08 -0.04 2.99 2.94 1pg7Y1 ALA 71 H 0.12 0.33 0.33 -0.55 8.40 8.63 1pg7Y1 ALA 71 HA 0.17 0.24 0.87 -0.75 4.34 4.87 1pg7Y1 ALA 71 HB3 0.23 -0.01 0.09 -0.04 1.41 1.67 1pg7Y1 ALA 72 H 0.24 0.61 0.39 -0.55 8.40 9.10 1pg7Y1 ALA 72 HA 0.25 0.20 0.92 -0.75 4.34 4.95 1pg7Y1 ALA 72 HB3 0.02 -0.01 -0.18 -0.04 1.41 1.20 1pg7Y1 LEU 73 H -0.55 0.64 0.26 -0.55 8.37 8.17 1pg7Y1 LEU 73 HA -0.59 0.28 0.98 -0.75 4.35 4.26 1pg7Y1 LEU 73 HB2 -2.74 -0.04 -0.11 -0.04 1.64 -1.29 1pg7Y1 LEU 73 HB3 -1.54 -0.07 0.09 -0.04 1.64 0.08 1pg7Y1 LEU 73 HG -0.50 0.01 -0.32 -0.04 1.64 0.79 1pg7Y1 LEU 73 HD13 -0.24 0.05 -0.13 -0.04 0.93 0.57 1pg7Y1 LEU 73 HD23 -0.43 -0.02 -0.15 -0.04 0.89 0.25 1pg7Y1 THR 74 H -0.23 0.82 0.33 -0.55 8.28 8.65 1pg7Y1 THR 74 HA -0.20 0.31 1.10 -0.75 4.39 4.84 1pg7Y1 THR 74 HB -0.11 0.02 0.02 -0.04 4.32 4.20 1pg7Y1 THR 74 HG23 -0.10 -0.01 -0.25 -0.04 1.22 0.81 1pg7Y1 ILE 75 H -0.21 0.65 0.29 -0.55 8.25 8.44 1pg7Y1 ILE 75 HA -0.39 0.34 0.91 -0.75 4.18 4.28 1pg7Y1 ILE 75 HB -0.25 -0.13 0.15 -0.04 1.89 1.62 1pg7Y1 ILE 75 HG12 -0.44 0.06 -0.20 -0.04 1.49 0.86 1pg7Y1 ILE 75 HG13 -0.33 0.00 -0.30 -0.04 1.21 0.54 1pg7Y1 ILE 75 HG23 -0.53 -0.00 -0.22 -0.04 0.93 0.13 1pg7Y1 ILE 75 HD13 -0.33 -0.01 -0.13 -0.04 0.88 0.37 1pg7Y1 THR 76 H -0.21 0.83 0.13 -0.55 8.28 8.47 1pg7Y1 THR 76 HA -0.11 0.03 0.94 -0.75 4.39 4.49 1pg7Y1 THR 76 HB -0.09 0.07 0.19 -0.04 4.32 4.44 1pg7Y1 THR 76 HG23 -0.06 -0.01 -0.08 -0.04 1.22 1.02 1pg7Y1 GLY 77 H -0.10 0.42 0.11 -0.55 8.43 8.30 1pg7Y1 GLY 77 HA2 -0.06 0.13 0.11 -0.51 4.01 3.68 1pg7Y1 GLY 77 HA3 -0.07 0.09 0.73 -0.51 4.01 4.25 1pg7Y1 ALA 78 H -0.10 0.64 0.07 -0.55 8.40 8.47 1pg7Y1 ALA 78 HA -0.15 -0.00 0.29 -0.75 4.34 3.72 1pg7Y1 ALA 78 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 1pg7Y1 GLN 79 H -0.05 0.10 0.13 -0.55 8.47 8.11 1pg7Y1 GLN 79 HA -0.00 0.18 0.81 -0.75 4.36 4.60 1pg7Y1 GLN 79 HB2 0.02 0.01 0.09 -0.04 2.15 2.22 1pg7Y1 GLN 79 HB3 0.02 -0.12 0.16 -0.04 2.02 2.04 1pg7Y1 GLN 79 HG2 -0.01 0.01 0.01 -0.04 2.40 2.37 1pg7Y1 GLN 79 HG3 -0.03 0.23 -0.05 -0.04 2.39 2.49 1pg7Y1 GLN 79 HE21 0.01 -0.02 0.01 -0.04 6.97 6.94 1pg7Y1 GLN 79 HE22 -0.01 0.09 0.01 -0.04 7.69 7.74 1pg7Y1 THR 80 H 0.02 0.18 0.15 -0.55 8.28 8.08 1pg7Y1 THR 80 HA 0.05 0.16 0.46 -0.75 4.39 4.30 1pg7Y1 THR 80 HB 0.03 -0.04 0.13 -0.04 4.32 4.39 1pg7Y1 THR 80 HG23 0.04 0.04 -0.02 -0.04 1.22 1.23 1pg7Y1 GLU 81 H 0.04 0.04 -0.12 -0.55 8.60 8.01 1pg7Y1 GLU 81 HA 0.05 0.14 0.36 -0.75 4.29 4.08 1pg7Y1 GLU 81 HB2 0.06 0.08 0.06 -0.04 2.09 2.25 1pg7Y1 GLU 81 HB3 0.04 0.01 0.09 -0.04 1.99 2.09 1pg7Y1 GLU 81 HG2 0.04 -0.13 0.05 -0.04 2.34 2.26 1pg7Y1 GLU 81 HG3 0.08 0.03 -0.12 -0.04 2.34 2.29 1pg7Y1 ASP 82 H 0.08 0.22 -0.86 -0.55 8.40 7.30 1pg7Y1 ASP 82 HA 0.25 0.15 0.47 -0.75 4.63 4.74 1pg7Y1 ASP 82 HB2 0.07 0.14 -0.07 -0.04 2.71 2.81 1pg7Y1 ASP 82 HB3 0.21 -0.02 0.00 -0.04 2.70 2.86 1pg7Y1 GLU 83 H 0.09 0.40 -0.28 -0.55 8.60 8.27 1pg7Y1 GLU 83 HA 0.12 0.08 0.50 -0.75 4.29 4.23 1pg7Y1 GLU 83 HB2 0.09 -0.06 0.22 -0.04 2.09 2.30 1pg7Y1 GLU 83 HB3 0.07 0.03 0.18 -0.04 1.99 2.23 1pg7Y1 GLU 83 HG2 0.09 0.03 -0.06 -0.04 2.34 2.35 1pg7Y1 GLU 83 HG3 0.09 0.03 0.31 -0.04 2.34 2.73 1pg7Y1 ALA 84 H 0.10 0.44 0.41 -0.55 8.40 8.80 1pg7Y1 ALA 84 HA -0.05 0.03 0.38 -0.75 4.34 3.95 1pg7Y1 ALA 84 HB3 -0.30 0.06 -0.16 -0.04 1.41 0.97 1pg7Y1 ILE 85 H -0.19 0.57 0.30 -0.55 8.25 8.38 1pg7Y1 ILE 85 HA -0.07 0.26 1.04 -0.75 4.18 4.66 1pg7Y1 ILE 85 HB -0.04 -0.02 0.20 -0.04 1.89 1.98 1pg7Y1 ILE 85 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.38 1pg7Y1 ILE 85 HG13 -0.03 -0.00 -0.03 -0.04 1.21 1.10 1pg7Y1 ILE 85 HG23 -0.41 -0.01 -0.20 -0.04 0.93 0.27 1pg7Y1 ILE 85 HD13 0.05 0.00 -0.02 -0.04 0.88 0.87 1pg7Y1 TYR 86 H 0.10 0.69 0.34 -0.55 8.29 8.88 1pg7Y1 TYR 86 HA 0.19 0.37 1.20 -0.75 4.56 5.57 1pg7Y1 TYR 86 HB2 0.18 -0.03 0.14 -0.04 3.06 3.31 1pg7Y1 TYR 86 HB3 0.41 -0.02 -0.04 -0.04 2.98 3.28 1pg7Y1 TYR 86 HD2 0.14 0.01 -0.16 -0.04 7.15 7.11 1pg7Y1 TYR 86 HE2 0.09 0.06 -0.10 -0.04 6.85 6.86 1pg7Y1 PHE 87 H 0.48 0.79 0.36 -0.55 8.34 9.42 1pg7Y1 PHE 87 HA 0.18 0.05 0.95 -0.75 4.62 5.05 1pg7Y1 PHE 87 HB2 0.24 -0.03 0.10 -0.04 3.15 3.42 1pg7Y1 PHE 87 HB3 0.26 0.06 0.01 -0.04 3.06 3.35 1pg7Y1 PHE 87 HD2 0.17 0.11 -0.10 -0.04 7.28 7.43 1pg7Y1 PHE 87 HE2 0.08 0.04 -0.13 -0.04 7.38 7.33 1pg7Y1 PHE 87 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 1pg7Y1 CYS 88 H 0.10 0.10 0.22 -0.55 8.50 8.37 1pg7Y1 CYS 88 HA -0.69 0.34 0.96 -0.75 4.58 4.44 1pg7Y1 CYS 88 HB2 -1.29 0.04 -0.10 -0.04 2.97 1.58 1pg7Y1 CYS 88 HB3 -0.28 -0.09 0.03 -0.04 2.97 2.58 1pg7Y1 ALA 89 H -0.35 0.43 0.33 -0.55 8.40 8.26 1pg7Y1 ALA 89 HA -0.21 0.25 0.92 -0.75 4.34 4.55 1pg7Y1 ALA 89 HB3 -0.77 -0.00 -0.10 -0.04 1.41 0.50 1pg7Y1 LEU 90 H 0.13 0.57 0.29 -0.55 8.37 8.82 1pg7Y1 LEU 90 HA 0.18 0.29 0.94 -0.75 4.35 5.00 1pg7Y1 LEU 90 HB2 -0.01 0.01 0.03 -0.04 1.64 1.63 1pg7Y1 LEU 90 HB3 -0.34 0.01 0.02 -0.04 1.64 1.29 1pg7Y1 LEU 90 HG -0.01 -0.04 -0.27 -0.04 1.64 1.29 1pg7Y1 LEU 90 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.78 1pg7Y1 LEU 90 HD23 -0.04 0.04 -0.11 -0.04 0.89 0.74 1pg7Y1 TRP 91 H -0.06 0.79 0.24 -0.55 7.97 8.39 1pg7Y1 TRP 91 HA -0.72 0.23 0.79 -0.75 4.62 4.17 1pg7Y1 TRP 91 HB2 -2.04 0.00 -0.11 -0.04 3.23 1.04 1pg7Y1 TRP 91 HB3 -0.54 0.01 -0.09 -0.04 3.23 2.57 1pg7Y1 TRP 91 HD1 -0.22 0.17 -0.07 -0.04 7.22 7.05 1pg7Y1 TRP 91 HE1 -0.23 0.09 -0.08 -0.04 10.20 9.94 1pg7Y1 TRP 91 HE3 -2.20 0.01 -0.43 -0.04 7.59 4.93 1pg7Y1 TRP 91 HZ2 -0.20 0.17 -0.08 -0.04 7.44 7.29 1pg7Y1 TRP 91 HZ3 -0.33 -0.01 -0.29 -0.04 7.13 6.46 1pg7Y1 TRP 91 HH2 -0.14 0.07 -0.23 -0.04 7.19 6.84 1pg7Y1 TYR 92 H -0.93 0.70 0.21 -0.55 8.29 7.72 1pg7Y1 TYR 92 HA -0.40 0.18 0.95 -0.75 4.56 4.54 1pg7Y1 TYR 92 HB2 -0.87 0.04 0.18 -0.04 3.06 2.37 1pg7Y1 TYR 92 HB3 -0.34 -0.01 0.09 -0.04 2.98 2.67 1pg7Y1 TYR 92 HD2 -0.24 0.05 -0.09 -0.04 7.15 6.83 1pg7Y1 TYR 92 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.66 1pg7Y1 SER 93 H -0.64 0.27 -0.18 -0.55 8.46 7.36 1pg7Y1 SER 93 HA -0.16 0.04 0.37 -0.75 4.49 3.99 1pg7Y1 SER 93 HB2 -0.22 0.16 0.13 -0.04 3.95 3.97 1pg7Y1 SER 93 HB3 -0.11 0.00 0.01 -0.04 3.93 3.79 1pg7Y1 ASN 94 H -0.74 0.55 0.13 -0.55 8.53 7.93 1pg7Y1 ASN 94 HA -0.34 0.18 0.84 -0.75 4.76 4.68 1pg7Y1 ASN 94 HB2 -0.06 -0.01 0.17 -0.04 2.88 2.93 1pg7Y1 ASN 94 HB3 -0.08 0.01 -0.06 -0.04 2.79 2.63 1pg7Y1 ASN 94 HD21 -0.04 0.01 -0.01 -0.04 7.03 6.95 1pg7Y1 ASN 94 HD22 -0.05 -0.02 -0.04 -0.04 7.74 7.59 1pg7Y1 HIS 95 H -1.66 0.12 -0.05 -0.55 8.41 6.28 1pg7Y1 HIS 95 HA -0.20 0.10 0.49 -0.75 4.63 4.26 1pg7Y1 HIS 95 HB2 -0.03 0.04 0.14 -0.04 3.26 3.37 1pg7Y1 HIS 95 HB3 -0.16 0.11 -0.13 -0.04 3.20 2.97 1pg7Y1 HIS 95 HD2 -0.01 0.13 -0.26 -0.04 6.97 6.79 1pg7Y1 HIS 95 HE1 -0.17 -0.01 0.02 -0.04 7.75 7.53 1pg7Y1 TRP 96 H 0.43 0.18 0.16 -0.55 7.97 8.19 1pg7Y1 TRP 96 HA 0.07 0.27 0.92 -0.75 4.62 5.14 1pg7Y1 TRP 96 HB2 0.10 -0.02 0.06 -0.04 3.23 3.33 1pg7Y1 TRP 96 HB3 -0.21 0.01 -0.12 -0.04 3.23 2.87 1pg7Y1 TRP 96 HD1 0.24 0.00 -0.08 -0.04 7.22 7.34 1pg7Y1 TRP 96 HE1 -0.15 0.01 -0.11 -0.04 10.20 9.91 1pg7Y1 TRP 96 HE3 -0.08 0.03 -0.55 -0.04 7.59 6.95 1pg7Y1 TRP 96 HZ2 -0.29 -0.02 -0.08 -0.04 7.44 7.00 1pg7Y1 TRP 96 HZ3 -0.03 0.18 -0.38 -0.04 7.13 6.86 1pg7Y1 TRP 96 HH2 -0.04 0.15 -0.03 -0.04 7.19 7.23 1pg7Y1 VAL 97 H 0.30 0.52 0.29 -0.55 8.24 8.81 1pg7Y1 VAL 97 HA 0.24 0.15 0.87 -0.75 4.13 4.65 1pg7Y1 VAL 97 HB 0.30 -0.09 0.09 -0.04 2.12 2.37 1pg7Y1 VAL 97 HG13 0.13 0.06 -0.03 -0.04 0.97 1.10 1pg7Y1 VAL 97 HG23 0.15 0.04 -0.09 -0.04 0.95 1.01 1pg7Y1 PHE 98 H 0.38 0.16 0.16 -0.55 8.34 8.48 1pg7Y1 PHE 98 HA 0.09 0.17 1.05 -0.75 4.62 5.18 1pg7Y1 PHE 98 HB2 0.05 -0.04 0.12 -0.04 3.15 3.24 1pg7Y1 PHE 98 HB3 0.10 0.19 0.10 -0.04 3.06 3.41 1pg7Y1 PHE 98 HD2 0.01 0.03 -0.07 -0.04 7.28 7.20 1pg7Y1 PHE 98 HE2 -0.15 -0.01 -0.13 -0.04 7.38 7.05 1pg7Y1 PHE 98 HZ -0.32 -0.01 -0.10 -0.04 7.32 6.85 1pg7Y1 GLY 99 H 0.24 0.58 0.37 -0.55 8.43 9.08 1pg7Y1 GLY 99 HA2 0.14 0.45 0.82 -0.51 4.01 4.91 1pg7Y1 GLY 99 HA3 0.11 -0.12 0.29 -0.51 4.01 3.78 1pg7Y1 GLY 100 H 0.11 0.14 0.27 -0.55 8.43 8.41 1pg7Y1 GLY 100 HA2 0.19 0.07 0.40 -0.51 4.01 4.16 1pg7Y1 GLY 100 HA3 0.10 0.02 0.43 -0.51 4.01 4.05 1pg7Y1 GLY 101 H 0.06 -0.15 -0.48 -0.55 8.43 7.32 1pg7Y1 GLY 101 HA2 -0.36 0.11 0.42 -0.51 4.01 3.67 1pg7Y1 GLY 101 HA3 -0.85 0.10 0.52 -0.51 4.01 3.28 1pg7Y1 THR 102 H -0.11 0.41 0.26 -0.55 8.28 8.29 1pg7Y1 THR 102 HA 0.00 0.54 1.00 -0.75 4.39 5.18 1pg7Y1 THR 102 HB 0.18 -0.10 0.15 -0.04 4.32 4.50 1pg7Y1 THR 102 HG23 0.07 -0.02 -0.38 -0.04 1.22 0.85 1pg7Y1 LYS 103 H -0.00 0.60 0.35 -0.55 8.42 8.82 1pg7Y1 LYS 103 HA 0.00 0.12 0.88 -0.75 4.32 4.57 1pg7Y1 LYS 103 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 1pg7Y1 LYS 103 HB3 -0.01 -0.04 0.25 -0.04 1.79 1.95 1pg7Y1 LYS 103 HG2 -0.01 -0.07 -0.31 -0.04 1.46 1.03 1pg7Y1 LYS 103 HG3 0.00 0.04 -0.08 -0.04 1.46 1.38 1pg7Y1 LYS 103 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.64 1pg7Y1 LYS 103 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.55 1pg7Y1 LYS 103 HE2 -0.23 0.35 -0.01 -0.04 2.99 3.05 1pg7Y1 LYS 103 HE3 -0.12 -0.14 -0.17 -0.04 2.99 2.52 1pg7Y1 LEU 104 H 0.11 0.92 0.48 -0.55 8.37 9.34 1pg7Y1 LEU 104 HA 0.05 0.21 1.05 -0.75 4.35 4.91 1pg7Y1 LEU 104 HB2 0.15 -0.06 -0.02 -0.04 1.64 1.67 1pg7Y1 LEU 104 HB3 0.33 0.09 0.20 -0.04 1.64 2.22 1pg7Y1 LEU 104 HG 0.09 -0.03 -0.66 -0.04 1.64 0.99 1pg7Y1 LEU 104 HD13 -0.00 -0.00 -0.19 -0.04 0.93 0.69 1pg7Y1 LEU 104 HD23 0.11 0.05 -0.18 -0.04 0.89 0.82 1pg7Y1 THR 105 H 0.01 0.65 0.37 -0.55 8.28 8.76 1pg7Y1 THR 105 HA 0.06 0.21 1.07 -0.75 4.39 4.97 1pg7Y1 THR 105 HB -0.06 -0.06 0.13 -0.04 4.32 4.29 1pg7Y1 THR 105 HG23 -0.01 -0.00 -0.09 -0.04 1.22 1.08 1pg7Y1 VAL 106 H 0.09 0.25 0.06 -0.55 8.24 8.08 1pg7Y1 VAL 106 HA 0.04 0.16 0.65 -0.75 4.13 4.23 1pg7Y1 VAL 106 HB 0.07 0.02 0.15 -0.04 2.12 2.32 1pg7Y1 VAL 106 HG13 0.03 -0.01 -0.57 -0.04 0.97 0.39 1pg7Y1 VAL 106 HG23 0.05 0.05 -0.34 -0.04 0.95 0.67 1pg7Y1 LEU 107 H 0.06 0.62 0.11 -0.55 8.37 8.62 1pg7Y1 LEU 107 HA 0.28 -0.08 0.41 -0.75 4.35 4.20 1pg7Y1 LEU 107 HB2 0.06 0.02 0.22 -0.04 1.64 1.90 1pg7Y1 LEU 107 HB3 0.12 0.01 -0.01 -0.04 1.64 1.71 1pg7Y1 LEU 107 HG 0.14 0.04 0.01 -0.04 1.64 1.78 1pg7Y1 LEU 107 HD13 -0.01 0.07 0.01 -0.04 0.93 0.96 1pg7Y1 LEU 107 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1pg7Y1 GLY 108 H 0.23 0.10 0.23 -0.55 8.43 8.44 1pg7Y1 GLY 108 HA2 0.04 0.17 0.90 -0.51 4.01 4.61 1pg7Y1 GLY 108 HA3 0.03 0.02 0.38 -0.51 4.01 3.92 1pg7Y1 GLN 109 H 0.07 0.16 0.08 -0.55 8.47 8.23 1pg7Y1 GLN 109 HA -0.05 0.10 0.46 -0.75 4.36 4.12 1pg7Y1 GLN 109 HB2 -0.18 0.08 0.07 -0.04 2.15 2.07 1pg7Y1 GLN 109 HB3 -0.17 0.10 0.04 -0.04 2.02 1.95 1pg7Y1 GLN 109 HG2 -0.52 -0.11 -0.26 -0.04 2.40 1.46 1pg7Y1 GLN 109 HG3 -1.26 -0.01 -0.16 -0.04 2.39 0.93 1pg7Y1 GLN 109 HE21 -0.25 0.08 -0.18 -0.04 6.97 6.58 1pg7Y1 GLN 109 HE22 -0.33 -0.06 -0.11 -0.04 7.69 7.15 1pg7Y1 PRO 110 HA 0.09 -0.01 0.44 -0.51 4.44 4.44 1pg7Y1 PRO 110 HB2 0.04 0.11 -0.00 -0.04 2.28 2.39 1pg7Y1 PRO 110 HB3 0.04 -0.01 0.12 -0.04 2.02 2.14 1pg7Y1 PRO 110 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1pg7Y1 PRO 110 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1pg7Y1 PRO 110 HD2 -0.04 0.12 0.15 -0.04 3.68 3.87 1pg7Y1 PRO 110 HD3 -0.02 0.11 0.19 -0.04 3.65 3.88 1pg7Y1 LYS 111 H 0.12 0.01 0.17 -0.55 8.42 8.17 1pg7Y1 LYS 111 HA 0.33 0.14 0.39 -0.75 4.32 4.42 1pg7Y1 LYS 111 HB2 0.10 -0.07 0.04 -0.04 1.87 1.90 1pg7Y1 LYS 111 HB3 0.15 0.09 0.10 -0.04 1.79 2.09 1pg7Y1 LYS 111 HG2 0.08 -0.07 0.11 -0.04 1.46 1.54 1pg7Y1 LYS 111 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 1pg7Y1 LYS 111 HD2 0.03 0.11 0.13 -0.04 1.69 1.91 1pg7Y1 LYS 111 HD3 0.13 0.00 -0.02 -0.04 1.68 1.75 1pg7Y1 LYS 111 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.90 1pg7Y1 LYS 111 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 1pg7Y1 SER 112 H 0.30 0.70 0.35 -0.55 8.46 9.26 1pg7Y1 SER 112 HA 0.11 0.07 0.83 -0.75 4.49 4.74 1pg7Y1 SER 112 HB2 0.13 0.07 -0.29 -0.04 3.95 3.82 1pg7Y1 SER 112 HB3 0.15 -0.20 -0.02 -0.04 3.93 3.82 1pg7Y1 SER 113 H 0.07 0.09 0.14 -0.55 8.46 8.21 1pg7Y1 SER 113 HA 0.02 0.11 0.73 -0.75 4.49 4.60 1pg7Y1 SER 113 HB2 0.04 -0.05 0.09 -0.04 3.95 3.99 1pg7Y1 SER 113 HB3 0.03 0.10 0.02 -0.04 3.93 4.04 1pg7Y1 PRO 114 HA 0.11 0.29 0.30 -0.51 4.44 4.62 1pg7Y1 PRO 114 HB2 -0.08 -0.00 -0.18 -0.04 2.28 1.97 1pg7Y1 PRO 114 HB3 -0.24 -0.01 -0.11 -0.04 2.02 1.62 1pg7Y1 PRO 114 HG2 -0.08 0.01 0.06 -0.04 2.03 1.98 1pg7Y1 PRO 114 HG3 -0.19 0.00 -0.07 -0.04 2.03 1.73 1pg7Y1 PRO 114 HD2 -0.03 0.07 0.22 -0.04 3.68 3.90 1pg7Y1 PRO 114 HD3 -0.40 0.14 0.15 -0.04 3.65 3.50 1pg7Y1 SER 115 H 0.07 0.71 0.25 -0.55 8.46 8.94 1pg7Y1 SER 115 HA 0.00 0.09 0.71 -0.75 4.49 4.53 1pg7Y1 SER 115 HB2 0.03 -0.10 0.11 -0.04 3.95 3.95 1pg7Y1 SER 115 HB3 0.01 -0.01 0.01 -0.04 3.93 3.89 1pg7Y1 VAL 116 H -0.03 0.20 0.07 -0.55 8.24 7.92 1pg7Y1 VAL 116 HA -0.04 0.35 0.99 -0.75 4.13 4.67 1pg7Y1 VAL 116 HB -0.07 -0.03 -0.07 -0.04 2.12 1.91 1pg7Y1 VAL 116 HG13 -0.13 -0.00 -0.22 -0.04 0.97 0.58 1pg7Y1 VAL 116 HG23 -0.07 0.04 -0.22 -0.04 0.95 0.66 1pg7Y1 ASN 117 H -0.09 0.63 0.26 -0.55 8.53 8.79 1pg7Y1 ASN 117 HA -0.19 0.14 0.84 -0.75 4.76 4.80 1pg7Y1 ASN 117 HB2 -0.19 -0.09 0.08 -0.04 2.88 2.64 1pg7Y1 ASN 117 HB3 -0.40 0.03 0.04 -0.04 2.79 2.41 1pg7Y1 ASN 117 HD21 -0.03 -0.03 -0.13 -0.04 7.03 6.79 1pg7Y1 ASN 117 HD22 -0.10 0.01 -0.01 -0.04 7.74 7.60 1pg7Y1 LEU 118 H -0.25 0.20 0.14 -0.55 8.37 7.91 1pg7Y1 LEU 118 HA -0.10 0.25 1.08 -0.75 4.35 4.82 1pg7Y1 LEU 118 HB2 -0.14 -0.03 -0.07 -0.04 1.64 1.35 1pg7Y1 LEU 118 HB3 -0.08 -0.00 -0.03 -0.04 1.64 1.48 1pg7Y1 LEU 118 HG 0.10 0.02 -0.45 -0.04 1.64 1.27 1pg7Y1 LEU 118 HD13 0.14 0.01 -0.18 -0.04 0.93 0.87 1pg7Y1 LEU 118 HD23 0.06 -0.03 -0.30 -0.04 0.89 0.57 1pg7Y1 PHE 119 H 0.17 0.67 0.32 -0.55 8.34 8.95 1pg7Y1 PHE 119 HA 0.04 0.22 1.03 -0.75 4.62 5.16 1pg7Y1 PHE 119 HB2 0.04 -0.08 0.21 -0.04 3.15 3.28 1pg7Y1 PHE 119 HB3 0.01 0.10 0.08 -0.04 3.06 3.21 1pg7Y1 PHE 119 HD2 0.02 0.03 -0.03 -0.04 7.28 7.27 1pg7Y1 PHE 119 HE2 0.02 -0.02 -0.06 -0.04 7.38 7.28 1pg7Y1 PHE 119 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.22 1pg7Y1 PRO 120 HA -0.01 0.12 0.65 -0.51 4.44 4.69 1pg7Y1 PRO 120 HB2 0.07 0.14 0.05 -0.04 2.28 2.50 1pg7Y1 PRO 120 HB3 0.24 -0.03 0.07 -0.04 2.02 2.26 1pg7Y1 PRO 120 HG2 0.10 0.00 0.01 -0.04 2.03 2.10 1pg7Y1 PRO 120 HG3 0.14 0.01 0.07 -0.04 2.03 2.21 1pg7Y1 PRO 120 HD2 0.29 0.06 0.27 -0.04 3.68 4.26 1pg7Y1 PRO 120 HD3 0.14 0.18 0.12 -0.04 3.65 4.05 1pg7Y1 PRO 121 HA -0.26 0.12 0.58 -0.51 4.44 4.37 1pg7Y1 PRO 121 HB2 -0.83 0.05 -0.03 -0.04 2.28 1.42 1pg7Y1 PRO 121 HB3 -0.51 -0.16 0.12 -0.04 2.02 1.43 1pg7Y1 PRO 121 HG2 -2.26 0.05 -0.04 -0.04 2.03 -0.26 1pg7Y1 PRO 121 HG3 -0.76 0.04 -0.20 -0.04 2.03 1.07 1pg7Y1 PRO 121 HD2 -1.63 0.11 0.14 -0.04 3.68 2.26 1pg7Y1 PRO 121 HD3 -0.86 0.11 0.16 -0.04 3.65 3.01 1pg7Y1 SER 122 H -0.15 0.07 0.19 -0.55 8.46 8.02 1pg7Y1 SER 122 HA -0.07 0.20 0.58 -0.75 4.49 4.44 1pg7Y1 SER 122 HB2 -0.05 -0.02 0.15 -0.04 3.95 3.99 1pg7Y1 SER 122 HB3 -0.08 0.15 0.15 -0.04 3.93 4.10 1pg7Y1 SER 123 H -0.03 0.20 0.17 -0.55 8.46 8.25 1pg7Y1 SER 123 HA -0.02 0.14 0.37 -0.75 4.49 4.23 1pg7Y1 SER 123 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1pg7Y1 SER 123 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 1pg7Y1 GLU 124 H -0.04 0.04 -0.16 -0.55 8.60 7.91 1pg7Y1 GLU 124 HA -0.02 0.11 0.33 -0.75 4.29 3.95 1pg7Y1 GLU 124 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.02 1pg7Y1 GLU 124 HB3 -0.03 0.07 -0.01 -0.04 1.99 1.98 1pg7Y1 GLU 124 HG2 -0.02 0.06 0.02 -0.04 2.34 2.36 1pg7Y1 GLU 124 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1pg7Y1 GLU 125 H -0.07 0.04 -0.20 -0.55 8.60 7.82 1pg7Y1 GLU 125 HA -0.06 0.07 0.35 -0.75 4.29 3.90 1pg7Y1 GLU 125 HB2 -0.08 -0.04 0.09 -0.04 2.09 2.01 1pg7Y1 GLU 125 HB3 -0.12 0.04 0.10 -0.04 1.99 1.97 1pg7Y1 GLU 125 HG2 -0.09 0.12 -0.18 -0.04 2.34 2.14 1pg7Y1 GLU 125 HG3 -0.08 -0.00 -0.02 -0.04 2.34 2.20 1pg7Y1 LEU 126 H -0.09 0.43 -0.25 -0.55 8.37 7.91 1pg7Y1 LEU 126 HA -0.07 0.15 0.44 -0.75 4.35 4.11 1pg7Y1 LEU 126 HB2 -0.03 0.11 0.12 -0.04 1.64 1.81 1pg7Y1 LEU 126 HB3 0.00 -0.06 0.04 -0.04 1.64 1.59 1pg7Y1 LEU 126 HG -0.22 0.16 -0.07 -0.04 1.64 1.46 1pg7Y1 LEU 126 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.71 1pg7Y1 LEU 126 HD23 -0.29 0.04 -0.06 -0.04 0.89 0.55 1pg7Y1 LYS 127 H -0.03 0.43 -0.39 -0.55 8.42 7.88 1pg7Y1 LYS 127 HA -0.00 0.01 0.37 -0.75 4.32 3.94 1pg7Y1 LYS 127 HB2 -0.02 0.29 0.18 -0.04 1.87 2.28 1pg7Y1 LYS 127 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.75 1pg7Y1 LYS 127 HG2 -0.00 -0.05 0.05 -0.04 1.46 1.41 1pg7Y1 LYS 127 HG3 -0.01 0.11 0.07 -0.04 1.46 1.59 1pg7Y1 LYS 127 HD2 -0.01 -0.03 0.07 -0.04 1.69 1.67 1pg7Y1 LYS 127 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.64 1pg7Y1 LYS 127 HE2 0.00 -0.01 -0.08 -0.04 2.99 2.86 1pg7Y1 LYS 127 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85 1pg7Y1 THR 128 H -0.03 0.50 -0.35 -0.55 8.28 7.85 1pg7Y1 THR 128 HA -0.02 0.08 0.53 -0.75 4.39 4.23 1pg7Y1 THR 128 HB -0.03 -0.05 0.14 -0.04 4.32 4.35 1pg7Y1 THR 128 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.16 1pg7Y1 LYS 129 H -0.01 0.61 -0.49 -0.55 8.42 7.97 1pg7Y1 LYS 129 HA 0.01 0.02 0.35 -0.75 4.32 3.95 1pg7Y1 LYS 129 HB2 -0.00 0.18 0.08 -0.04 1.87 2.08 1pg7Y1 LYS 129 HB3 0.01 -0.16 0.21 -0.04 1.79 1.82 1pg7Y1 LYS 129 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1pg7Y1 LYS 129 HG3 0.00 0.14 -0.31 -0.04 1.46 1.25 1pg7Y1 LYS 129 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1pg7Y1 LYS 129 HD3 0.00 0.00 -0.03 -0.04 1.68 1.61 1pg7Y1 LYS 129 HE2 0.01 -0.07 0.04 -0.04 2.99 2.94 1pg7Y1 LYS 129 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1pg7Y1 LYS 130 H -0.04 0.35 -0.08 -0.55 8.42 8.10 1pg7Y1 LYS 130 HA -0.03 0.06 0.81 -0.75 4.32 4.41 1pg7Y1 LYS 130 HB2 -0.05 0.00 -0.11 -0.04 1.87 1.67 1pg7Y1 LYS 130 HB3 -0.06 -0.00 -0.04 -0.04 1.79 1.64 1pg7Y1 LYS 130 HG2 -0.03 0.20 -0.41 -0.04 1.46 1.18 1pg7Y1 LYS 130 HG3 -0.04 -0.03 -0.09 -0.04 1.46 1.26 1pg7Y1 LYS 130 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.59 1pg7Y1 LYS 130 HD3 -0.02 0.03 0.16 -0.04 1.68 1.81 1pg7Y1 LYS 130 HE2 -0.02 0.06 -0.01 -0.04 2.99 2.98 1pg7Y1 LYS 130 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1pg7Y1 ALA 131 H -0.07 0.81 0.25 -0.55 8.40 8.84 1pg7Y1 ALA 131 HA -0.22 0.07 0.68 -0.75 4.34 4.12 1pg7Y1 ALA 131 HB3 -0.26 0.01 -0.23 -0.04 1.41 0.89 1pg7Y1 THR 132 H -0.21 0.14 0.10 -0.55 8.28 7.77 1pg7Y1 THR 132 HA -0.12 0.40 1.13 -0.75 4.39 5.05 1pg7Y1 THR 132 HB -0.07 -0.07 0.04 -0.04 4.32 4.18 1pg7Y1 THR 132 HG23 0.04 0.00 -0.25 -0.04 1.22 0.98 1pg7Y1 LEU 133 H -0.13 0.58 0.30 -0.55 8.37 8.57 1pg7Y1 LEU 133 HA 0.02 0.29 0.84 -0.75 4.35 4.75 1pg7Y1 LEU 133 HB2 -0.14 -0.08 0.16 -0.04 1.64 1.53 1pg7Y1 LEU 133 HB3 0.38 0.03 -0.01 -0.04 1.64 2.00 1pg7Y1 LEU 133 HG -0.16 0.04 -0.06 -0.04 1.64 1.43 1pg7Y1 LEU 133 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.51 1pg7Y1 LEU 133 HD23 0.22 0.00 -0.11 -0.04 0.89 0.96 1pg7Y1 VAL 134 H 0.23 0.37 0.18 -0.55 8.24 8.47 1pg7Y1 VAL 134 HA 0.15 0.27 1.09 -0.75 4.13 4.89 1pg7Y1 VAL 134 HB 0.30 -0.03 0.12 -0.04 2.12 2.46 1pg7Y1 VAL 134 HG13 0.08 -0.00 -0.18 -0.04 0.97 0.82 1pg7Y1 VAL 134 HG23 0.23 0.02 -0.18 -0.04 0.95 0.98 1pg7Y1 CYS 135 H 0.11 0.71 0.29 -0.55 8.50 9.07 1pg7Y1 CYS 135 HA 0.00 0.30 1.11 -0.75 4.58 5.24 1pg7Y1 CYS 135 HB2 -0.11 -0.04 -0.07 -0.04 2.97 2.71 1pg7Y1 CYS 135 HB3 0.06 -0.07 0.18 -0.04 2.97 3.10 1pg7Y1 THR 136 H 0.02 0.66 0.30 -0.55 8.28 8.72 1pg7Y1 THR 136 HA 0.03 0.15 1.03 -0.75 4.39 4.86 1pg7Y1 THR 136 HB 0.09 0.01 0.05 -0.04 4.32 4.43 1pg7Y1 THR 136 HG23 0.18 -0.00 -0.09 -0.04 1.22 1.27 1pg7Y1 ILE 137 H 0.07 0.57 0.31 -0.55 8.25 8.65 1pg7Y1 ILE 137 HA 0.04 0.33 0.94 -0.75 4.18 4.73 1pg7Y1 ILE 137 HB 0.14 -0.07 -0.01 -0.04 1.89 1.90 1pg7Y1 ILE 137 HG12 -0.07 0.04 -0.32 -0.04 1.49 1.09 1pg7Y1 ILE 137 HG13 -0.02 -0.09 -0.73 -0.04 1.21 0.34 1pg7Y1 ILE 137 HG23 -0.08 0.00 -0.24 -0.04 0.93 0.57 1pg7Y1 ILE 137 HD13 -0.06 -0.02 -0.30 -0.04 0.88 0.46 1pg7Y1 THR 138 H 0.10 0.72 0.28 -0.55 8.28 8.83 1pg7Y1 THR 138 HA 0.11 0.23 1.22 -0.75 4.39 5.19 1pg7Y1 THR 138 HB 0.02 -0.10 0.12 -0.04 4.32 4.33 1pg7Y1 THR 138 HG23 0.06 0.00 -0.22 -0.04 1.22 1.02 1pg7Y1 GLU 139 H -0.03 0.08 0.10 -0.55 8.60 8.21 1pg7Y1 GLU 139 HA -0.04 -0.07 0.28 -0.75 4.29 3.70 1pg7Y1 GLU 139 HB2 0.03 0.06 -0.17 -0.04 2.09 1.97 1pg7Y1 GLU 139 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 1pg7Y1 GLU 139 HG2 -0.02 -0.06 0.02 -0.04 2.34 2.24 1pg7Y1 GLU 139 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.19 1pg7Y1 PHE 140 H -0.29 0.38 -0.03 -0.55 8.34 7.85 1pg7Y1 PHE 140 HA -0.09 0.37 0.72 -0.75 4.62 4.86 1pg7Y1 PHE 140 HB2 -0.65 0.10 -0.08 -0.04 3.15 2.48 1pg7Y1 PHE 140 HB3 -0.22 -0.03 -0.31 -0.04 3.06 2.45 1pg7Y1 PHE 140 HD2 -0.07 0.11 -0.39 -0.04 7.28 6.89 1pg7Y1 PHE 140 HE2 -0.03 -0.02 -0.41 -0.04 7.38 6.87 1pg7Y1 PHE 140 HZ 0.04 0.04 -0.37 -0.04 7.32 6.99 1pg7Y1 TYR 141 H 0.17 0.71 0.28 -0.55 8.29 8.91 1pg7Y1 TYR 141 HA 0.18 -0.08 0.40 -0.75 4.56 4.31 1pg7Y1 TYR 141 HB2 0.09 -0.03 -0.24 -0.04 3.06 2.84 1pg7Y1 TYR 141 HB3 0.09 0.07 -0.01 -0.04 2.98 3.09 1pg7Y1 TYR 141 HD2 0.17 0.06 -0.15 -0.04 7.15 7.19 1pg7Y1 TYR 141 HE2 0.11 0.07 -0.03 -0.04 6.85 6.96 1pg7Y1 PRO 142 HA -0.91 0.09 0.34 -0.51 4.44 3.45 1pg7Y1 PRO 142 HB2 -0.24 0.05 -0.08 -0.04 2.28 1.96 1pg7Y1 PRO 142 HB3 -0.53 0.02 0.07 -0.04 2.02 1.54 1pg7Y1 PRO 142 HG2 -0.13 0.02 0.01 -0.04 2.03 1.90 1pg7Y1 PRO 142 HG3 -0.19 0.02 0.05 -0.04 2.03 1.87 1pg7Y1 PRO 142 HD2 -0.07 0.15 0.53 -0.04 3.68 4.25 1pg7Y1 PRO 142 HD3 -0.29 0.08 0.14 -0.04 3.65 3.54 1pg7Y1 GLY 143 H -0.44 0.15 0.02 -0.55 8.43 7.61 1pg7Y1 GLY 143 HA2 -0.21 0.13 0.26 -0.51 4.01 3.68 1pg7Y1 GLY 143 HA3 -1.75 0.03 0.30 -0.51 4.01 2.07 1pg7Y1 ALA 144 H 0.21 0.62 0.03 -0.55 8.40 8.71 1pg7Y1 ALA 144 HA 0.02 0.13 0.75 -0.75 4.34 4.49 1pg7Y1 ALA 144 HB3 -0.04 -0.00 -0.14 -0.04 1.41 1.18 1pg7Y1 VAL 145 H -0.03 0.33 0.18 -0.55 8.24 8.17 1pg7Y1 VAL 145 HA -0.07 0.24 0.76 -0.75 4.13 4.31 1pg7Y1 VAL 145 HB -0.24 -0.01 -0.15 -0.04 2.12 1.68 1pg7Y1 VAL 145 HG13 -0.68 -0.01 -0.31 -0.04 0.97 -0.08 1pg7Y1 VAL 145 HG23 -0.29 -0.02 -0.28 -0.04 0.95 0.31 1pg7Y1 ARG 146 H -0.08 0.49 0.28 -0.55 8.46 8.60 1pg7Y1 ARG 146 HA -0.01 0.15 0.84 -0.75 4.34 4.57 1pg7Y1 ARG 146 HB2 -0.03 -0.06 0.08 -0.04 1.90 1.85 1pg7Y1 ARG 146 HB3 -0.00 0.05 0.04 -0.04 1.80 1.84 1pg7Y1 ARG 146 HG2 -0.03 -0.07 -0.30 -0.04 1.67 1.22 1pg7Y1 ARG 146 HG3 -0.02 -0.02 -0.08 -0.04 1.67 1.51 1pg7Y1 ARG 146 HD2 -0.00 0.13 0.01 -0.04 3.22 3.32 1pg7Y1 ARG 146 HD3 -0.01 -0.02 -0.16 -0.04 3.22 3.00 1pg7Y1 VAL 147 H 0.02 0.19 0.15 -0.55 8.24 8.06 1pg7Y1 VAL 147 HA -0.05 0.39 1.17 -0.75 4.13 4.89 1pg7Y1 VAL 147 HB 0.08 -0.05 0.04 -0.04 2.12 2.15 1pg7Y1 VAL 147 HG13 -0.03 0.00 -0.18 -0.04 0.97 0.72 1pg7Y1 VAL 147 HG23 -0.05 -0.00 -0.22 -0.04 0.95 0.64 1pg7Y1 ASP 148 H -0.04 0.71 0.35 -0.55 8.40 8.87 1pg7Y1 ASP 148 HA 0.17 0.17 0.85 -0.75 4.63 5.07 1pg7Y1 ASP 148 HB2 0.22 -0.06 -0.05 -0.04 2.71 2.77 1pg7Y1 ASP 148 HB3 0.18 0.04 0.02 -0.04 2.70 2.90 1pg7Y1 TRP 149 H 0.32 0.25 0.24 -0.55 7.97 8.23 1pg7Y1 TRP 149 HA -0.05 0.39 1.19 -0.75 4.62 5.40 1pg7Y1 TRP 149 HB2 0.03 -0.03 0.04 -0.04 3.23 3.23 1pg7Y1 TRP 149 HB3 0.04 0.03 0.00 -0.04 3.23 3.26 1pg7Y1 TRP 149 HD1 0.03 -0.02 -0.30 -0.04 7.22 6.89 1pg7Y1 TRP 149 HE1 0.02 -0.05 -0.27 -0.04 10.20 9.86 1pg7Y1 TRP 149 HE3 0.10 0.04 -0.07 -0.04 7.59 7.62 1pg7Y1 TRP 149 HZ2 -0.01 0.07 -0.42 -0.04 7.44 7.04 1pg7Y1 TRP 149 HZ3 0.09 -0.01 -0.20 -0.04 7.13 6.97 1pg7Y1 TRP 149 HH2 0.02 -0.04 -0.39 -0.04 7.19 6.75 1pg7Y1 LYS 150 H 0.15 0.49 0.35 -0.55 8.42 8.86 1pg7Y1 LYS 150 HA 0.06 0.28 0.86 -0.75 4.32 4.77 1pg7Y1 LYS 150 HB2 -0.13 -0.08 -0.09 -0.04 1.87 1.53 1pg7Y1 LYS 150 HB3 -0.04 -0.07 -0.24 -0.04 1.79 1.40 1pg7Y1 LYS 150 HG2 0.03 0.07 -0.35 -0.04 1.46 1.17 1pg7Y1 LYS 150 HG3 -0.20 -0.06 -0.54 -0.04 1.46 0.62 1pg7Y1 LYS 150 HD2 0.03 0.06 -0.32 -0.04 1.69 1.42 1pg7Y1 LYS 150 HD3 0.24 0.02 -0.23 -0.04 1.68 1.66 1pg7Y1 LYS 150 HE2 -0.56 -0.02 -0.24 -0.04 2.99 2.13 1pg7Y1 LYS 150 HE3 -0.12 -0.08 -0.22 -0.04 2.99 2.53 1pg7Y1 ALA 151 H -0.04 0.76 0.19 -0.55 8.40 8.77 1pg7Y1 ALA 151 HA -0.34 0.38 1.03 -0.75 4.34 4.65 1pg7Y1 ALA 151 HB3 -0.28 0.01 0.05 -0.04 1.41 1.15 1pg7Y1 ASP 152 H -0.23 0.56 0.21 -0.55 8.40 8.39 1pg7Y1 ASP 152 HA -0.09 -0.00 0.36 -0.75 4.63 4.14 1pg7Y1 ASP 152 HB2 -0.02 0.18 -0.15 -0.04 2.71 2.68 1pg7Y1 ASP 152 HB3 -0.03 0.04 0.25 -0.04 2.70 2.92 1pg7Y1 GLY 153 H -0.06 0.03 -0.40 -0.55 8.43 7.45 1pg7Y1 GLY 153 HA2 -0.02 -0.03 0.18 -0.51 4.01 3.63 1pg7Y1 GLY 153 HA3 -0.02 0.16 0.57 -0.51 4.01 4.21 1pg7Y1 THR 154 H -0.03 0.41 -0.30 -0.55 8.28 7.81 1pg7Y1 THR 154 HA 0.01 0.20 0.86 -0.75 4.39 4.70 1pg7Y1 THR 154 HB -0.02 0.05 0.10 -0.04 4.32 4.41 1pg7Y1 THR 154 HG23 0.01 0.05 -0.01 -0.04 1.22 1.23 1pg7Y1 PRO 155 HA 0.07 0.18 0.62 -0.51 4.44 4.79 1pg7Y1 PRO 155 HB2 0.04 -0.02 0.00 -0.04 2.28 2.27 1pg7Y1 PRO 155 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 1pg7Y1 PRO 155 HG2 0.04 0.03 0.05 -0.04 2.03 2.11 1pg7Y1 PRO 155 HG3 0.06 0.04 0.00 -0.04 2.03 2.09 1pg7Y1 PRO 155 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1pg7Y1 PRO 155 HD3 0.03 0.23 0.24 -0.04 3.65 4.10 1pg7Y1 VAL 156 H 0.11 0.48 0.30 -0.55 8.24 8.59 1pg7Y1 VAL 156 HA 0.03 0.15 0.94 -0.75 4.13 4.50 1pg7Y1 VAL 156 HB 0.02 0.02 0.05 -0.04 2.12 2.17 1pg7Y1 VAL 156 HG13 0.16 0.05 -0.29 -0.04 0.97 0.84 1pg7Y1 VAL 156 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 1pg7Y1 THR 157 H 0.03 0.11 0.17 -0.55 8.28 8.03 1pg7Y1 THR 157 HA 0.05 0.24 0.97 -0.75 4.39 4.89 1pg7Y1 THR 157 HB 0.03 0.01 0.12 -0.04 4.32 4.44 1pg7Y1 THR 157 HG23 0.03 0.02 -0.14 -0.04 1.22 1.09 1pg7Y1 GLN 158 H 0.01 0.12 0.16 -0.55 8.47 8.20 1pg7Y1 GLN 158 HA 0.00 0.22 0.86 -0.75 4.36 4.69 1pg7Y1 GLN 158 HB2 -0.00 -0.00 0.15 -0.04 2.15 2.26 1pg7Y1 GLN 158 HB3 0.01 0.05 -0.07 -0.04 2.02 1.97 1pg7Y1 GLN 158 HG2 0.01 -0.05 0.03 -0.04 2.40 2.34 1pg7Y1 GLN 158 HG3 -0.01 0.03 -0.12 -0.04 2.39 2.26 1pg7Y1 GLN 158 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1pg7Y1 GLN 158 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 1pg7Y1 GLY 159 H -0.02 0.20 0.18 -0.55 8.43 8.23 1pg7Y1 GLY 159 HA2 -0.05 0.03 0.40 -0.51 4.01 3.88 1pg7Y1 GLY 159 HA3 -0.07 0.20 0.68 -0.51 4.01 4.31 1pg7Y1 ASP 160 H -0.05 0.04 -0.24 -0.55 8.40 7.60 1pg7Y1 ASP 160 HA -0.21 0.49 1.14 -0.75 4.63 5.30 1pg7Y1 ASP 160 HB2 0.03 -0.01 -0.05 -0.04 2.71 2.63 1pg7Y1 ASP 160 HB3 -0.39 -0.01 -0.07 -0.04 2.70 2.19 1pg7Y1 GLU 161 H 0.06 0.39 0.28 -0.55 8.60 8.78 1pg7Y1 GLU 161 HA 0.09 0.11 0.67 -0.75 4.29 4.40 1pg7Y1 GLU 161 HB2 0.05 0.05 -0.19 -0.04 2.09 1.96 1pg7Y1 GLU 161 HB3 0.16 -0.06 0.08 -0.04 1.99 2.13 1pg7Y1 GLU 161 HG2 0.07 -0.03 -0.07 -0.04 2.34 2.27 1pg7Y1 GLU 161 HG3 0.13 0.04 -0.19 -0.04 2.34 2.28 1pg7Y1 THR 162 H 0.12 0.23 0.17 -0.55 8.28 8.25 1pg7Y1 THR 162 HA 0.13 0.27 1.28 -0.75 4.39 5.31 1pg7Y1 THR 162 HB 0.10 -0.01 0.10 -0.04 4.32 4.47 1pg7Y1 THR 162 HG23 0.08 0.08 -0.09 -0.04 1.22 1.24 1pg7Y1 THR 163 H 0.10 0.64 0.37 -0.55 8.28 8.85 1pg7Y1 THR 163 HA 0.11 0.08 0.67 -0.75 4.39 4.50 1pg7Y1 THR 163 HB 0.11 0.10 0.10 -0.04 4.32 4.58 1pg7Y1 THR 163 HG23 0.16 0.00 -0.00 -0.04 1.22 1.34 1pg7Y1 GLN 164 H 0.10 0.07 0.18 -0.55 8.47 8.27 1pg7Y1 GLN 164 HA 0.10 0.14 0.59 -0.75 4.36 4.43 1pg7Y1 GLN 164 HB2 0.09 -0.05 0.16 -0.04 2.15 2.32 1pg7Y1 GLN 164 HB3 0.10 -0.02 0.10 -0.04 2.02 2.16 1pg7Y1 GLN 164 HG2 0.10 -0.05 0.05 -0.04 2.40 2.46 1pg7Y1 GLN 164 HG3 0.09 0.12 0.07 -0.04 2.39 2.64 1pg7Y1 GLN 164 HE21 0.06 -0.02 0.06 -0.04 6.97 7.03 1pg7Y1 GLN 164 HE22 0.07 0.02 0.07 -0.04 7.69 7.80 1pg7Y1 PRO 165 HA 0.23 0.22 0.58 -0.51 4.44 4.95 1pg7Y1 PRO 165 HB2 0.10 0.04 0.04 -0.04 2.28 2.43 1pg7Y1 PRO 165 HB3 0.29 -0.03 -0.06 -0.04 2.02 2.18 1pg7Y1 PRO 165 HG2 0.13 0.03 0.00 -0.04 2.03 2.15 1pg7Y1 PRO 165 HG3 0.26 0.01 -0.03 -0.04 2.03 2.22 1pg7Y1 PRO 165 HD2 0.10 0.07 0.24 -0.04 3.68 4.05 1pg7Y1 PRO 165 HD3 0.11 0.21 0.28 -0.04 3.65 4.20 1pg7Y1 SER 166 H 0.15 0.49 0.39 -0.55 8.46 8.95 1pg7Y1 SER 166 HA 0.10 0.14 0.87 -0.75 4.49 4.85 1pg7Y1 SER 166 HB2 0.00 -0.02 0.08 -0.04 3.95 3.98 1pg7Y1 SER 166 HB3 0.06 0.07 -0.03 -0.04 3.93 3.99 1pg7Y1 LYS 167 H -0.14 0.12 0.15 -0.55 8.42 7.99 1pg7Y1 LYS 167 HA -0.70 0.19 0.56 -0.75 4.32 3.62 1pg7Y1 LYS 167 HB2 -0.30 -0.06 0.15 -0.04 1.87 1.61 1pg7Y1 LYS 167 HB3 -0.22 0.00 0.05 -0.04 1.79 1.58 1pg7Y1 LYS 167 HG2 -0.25 -0.01 0.01 -0.04 1.46 1.17 1pg7Y1 LYS 167 HG3 -0.55 0.10 -0.04 -0.04 1.46 0.93 1pg7Y1 LYS 167 HD2 -0.27 0.08 0.01 -0.04 1.69 1.48 1pg7Y1 LYS 167 HD3 -0.90 -0.05 -0.05 -0.04 1.68 0.64 1pg7Y1 LYS 167 HE2 0.00 -0.01 0.01 -0.04 2.99 2.95 1pg7Y1 LYS 167 HE3 -0.12 -0.05 0.03 -0.04 2.99 2.80 1pg7Y1 GLN 168 H -0.28 0.71 0.23 -0.55 8.47 8.59 1pg7Y1 GLN 168 HA -0.10 0.15 0.56 -0.75 4.36 4.22 1pg7Y1 GLN 168 HB2 -0.12 -0.15 -0.07 -0.04 2.15 1.77 1pg7Y1 GLN 168 HB3 -0.07 -0.09 0.12 -0.04 2.02 1.94 1pg7Y1 GLN 168 HG2 -0.08 0.05 -0.13 -0.04 2.40 2.19 1pg7Y1 GLN 168 HG3 -0.16 0.13 -0.35 -0.04 2.39 1.97 1pg7Y1 GLN 168 HE21 -0.04 0.06 -0.02 -0.04 6.97 6.93 1pg7Y1 GLN 168 HE22 -0.07 -0.11 -0.07 -0.04 7.69 7.40 1pg7Y1 SER 168 H -0.06 0.14 0.14 -0.55 8.46 8.13 1pg7Y1 SER 168 HA -0.07 0.15 0.38 -0.75 4.49 4.20 1pg7Y1 SER 168 HB2 -0.04 -0.01 0.15 -0.04 3.95 4.01 1pg7Y1 SER 168 HB3 -0.04 0.01 0.02 -0.04 3.93 3.87 1pg7Y1 ASN 168 H -0.08 -0.00 -0.15 -0.55 8.53 7.75 1pg7Y1 ASN 168 HA -0.07 0.13 0.38 -0.75 4.76 4.45 1pg7Y1 ASN 168 HB2 -0.07 -0.10 0.01 -0.04 2.88 2.68 1pg7Y1 ASN 168 HB3 -0.08 -0.00 -0.14 -0.04 2.79 2.53 1pg7Y1 ASN 168 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.98 1pg7Y1 ASN 168 HD22 -0.04 0.00 -0.03 -0.04 7.74 7.63 1pg7Y1 ASN 169 H -0.13 0.29 -0.81 -0.55 8.53 7.33 1pg7Y1 ASN 169 HA -0.20 0.09 0.24 -0.75 4.76 4.15 1pg7Y1 ASN 169 HB2 -0.13 0.20 -0.32 -0.04 2.88 2.59 1pg7Y1 ASN 169 HB3 -0.14 -0.05 0.11 -0.04 2.79 2.66 1pg7Y1 ASN 169 HD21 -0.06 -0.03 -0.03 -0.04 7.03 6.87 1pg7Y1 ASN 169 HD22 -0.08 0.01 -0.09 -0.04 7.74 7.54 1pg7Y1 LYS 170 H -0.13 -0.14 -0.63 -0.55 8.42 6.97 1pg7Y1 LYS 170 HA 0.09 0.18 0.49 -0.75 4.32 4.34 1pg7Y1 LYS 170 HB2 -0.07 -0.16 -0.11 -0.04 1.87 1.48 1pg7Y1 LYS 170 HB3 -0.00 0.03 -0.21 -0.04 1.79 1.56 1pg7Y1 LYS 170 HG2 -0.07 0.09 -0.22 -0.04 1.46 1.22 1pg7Y1 LYS 170 HG3 -0.08 -0.02 -0.19 -0.04 1.46 1.13 1pg7Y1 LYS 170 HD2 -0.01 -0.11 -0.13 -0.04 1.69 1.40 1pg7Y1 LYS 170 HD3 0.04 0.10 -0.32 -0.04 1.68 1.47 1pg7Y1 LYS 170 HE2 -0.04 0.06 -0.11 -0.04 2.99 2.85 1pg7Y1 LYS 170 HE3 -0.03 -0.08 -0.06 -0.04 2.99 2.78 1pg7Y1 TYR 171 H -0.17 0.61 0.20 -0.55 8.29 8.37 1pg7Y1 TYR 171 HA -0.27 0.23 1.23 -0.75 4.56 4.99 1pg7Y1 TYR 171 HB2 -1.17 0.04 -0.03 -0.04 3.06 1.86 1pg7Y1 TYR 171 HB3 -0.52 0.06 0.00 -0.04 2.98 2.48 1pg7Y1 TYR 171 HD2 -0.03 0.01 -0.34 -0.04 7.15 6.76 1pg7Y1 TYR 171 HE2 0.11 0.02 -0.07 -0.04 6.85 6.87 1pg7Y1 MET 172 H -0.08 0.68 0.40 -0.55 8.47 8.92 1pg7Y1 MET 172 HA 0.05 0.28 1.03 -0.75 4.52 5.13 1pg7Y1 MET 172 HB2 0.05 0.04 0.16 -0.04 2.15 2.36 1pg7Y1 MET 172 HB3 -0.03 -0.15 -0.03 -0.04 2.03 1.78 1pg7Y1 MET 172 HG2 -0.01 0.11 -0.04 -0.04 2.63 2.65 1pg7Y1 MET 172 HG3 0.05 0.02 -0.32 -0.04 2.56 2.26 1pg7Y1 MET 172 HE3 -0.04 -0.00 -0.12 -0.04 2.10 1.89 1pg7Y1 ALA 173 H 0.19 0.67 0.43 -0.55 8.40 9.14 1pg7Y1 ALA 173 HA 0.14 0.08 0.45 -0.75 4.34 4.27 1pg7Y1 ALA 173 HB3 0.25 0.04 -0.15 -0.04 1.41 1.51 1pg7Y1 SER 174 H 0.08 0.24 0.23 -0.55 8.46 8.46 1pg7Y1 SER 174 HA -0.01 0.30 0.97 -0.75 4.49 4.99 1pg7Y1 SER 174 HB2 -0.22 0.04 0.04 -0.04 3.95 3.78 1pg7Y1 SER 174 HB3 0.01 0.01 -0.15 -0.04 3.93 3.76 1pg7Y1 SER 175 H -0.09 0.59 0.39 -0.55 8.46 8.80 1pg7Y1 SER 175 HA 0.08 0.32 1.16 -0.75 4.49 5.29 1pg7Y1 SER 175 HB2 0.15 -0.01 -0.14 -0.04 3.95 3.91 1pg7Y1 SER 175 HB3 0.25 -0.03 0.01 -0.04 3.93 4.12 1pg7Y1 TYR 176 H 0.21 0.58 0.38 -0.55 8.29 8.91 1pg7Y1 TYR 176 HA 0.08 0.37 1.20 -0.75 4.56 5.46 1pg7Y1 TYR 176 HB2 -0.02 -0.02 0.11 -0.04 3.06 3.08 1pg7Y1 TYR 176 HB3 -0.06 0.01 -0.06 -0.04 2.98 2.82 1pg7Y1 TYR 176 HD2 0.04 0.08 -0.09 -0.04 7.15 7.13 1pg7Y1 TYR 176 HE2 0.04 -0.01 -0.12 -0.04 6.85 6.72 1pg7Y1 LEU 177 H -0.29 0.55 0.31 -0.55 8.37 8.40 1pg7Y1 LEU 177 HA -0.63 0.26 0.98 -0.75 4.35 4.21 1pg7Y1 LEU 177 HB2 -2.65 -0.01 -0.07 -0.04 1.64 -1.12 1pg7Y1 LEU 177 HB3 -0.87 -0.08 0.16 -0.04 1.64 0.80 1pg7Y1 LEU 177 HG -0.28 -0.03 -0.31 -0.04 1.64 0.99 1pg7Y1 LEU 177 HD13 -0.38 0.03 -0.11 -0.04 0.93 0.43 1pg7Y1 LEU 177 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1pg7Y1 THR 178 H -0.19 0.76 0.26 -0.55 8.28 8.57 1pg7Y1 THR 178 HA -0.12 0.24 1.13 -0.75 4.39 4.89 1pg7Y1 THR 178 HB -0.08 0.04 0.21 -0.04 4.32 4.44 1pg7Y1 THR 178 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.97 1pg7Y1 LEU 179 H -0.08 0.80 0.40 -0.55 8.37 8.94 1pg7Y1 LEU 179 HA 0.00 0.15 0.90 -0.75 4.35 4.64 1pg7Y1 LEU 179 HB2 0.06 0.03 -0.09 -0.04 1.64 1.59 1pg7Y1 LEU 179 HB3 0.11 -0.13 0.08 -0.04 1.64 1.66 1pg7Y1 LEU 179 HG -0.06 -0.02 -0.47 -0.04 1.64 1.05 1pg7Y1 LEU 179 HD13 0.14 -0.00 -0.21 -0.04 0.93 0.82 1pg7Y1 LEU 179 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 1pg7Y1 THR 180 H 0.06 0.07 0.19 -0.55 8.28 8.05 1pg7Y1 THR 180 HA 0.01 0.26 0.73 -0.75 4.39 4.63 1pg7Y1 THR 180 HB 0.04 0.03 0.19 -0.04 4.32 4.54 1pg7Y1 THR 180 HG23 0.02 0.05 0.08 -0.04 1.22 1.33 1pg7Y1 ALA 181 H 0.04 0.46 -0.19 -0.55 8.40 8.16 1pg7Y1 ALA 181 HA 0.13 0.11 0.20 -0.75 4.34 4.02 1pg7Y1 ALA 181 HB3 0.06 0.03 -0.00 -0.04 1.41 1.46 1pg7Y1 GLU 182 H 0.08 0.08 -0.23 -0.55 8.60 7.99 1pg7Y1 GLU 182 HA 0.08 0.13 0.34 -0.75 4.29 4.08 1pg7Y1 GLU 182 HB2 0.07 -0.13 0.07 -0.04 2.09 2.05 1pg7Y1 GLU 182 HB3 0.05 0.07 -0.07 -0.04 1.99 2.00 1pg7Y1 GLU 182 HG2 0.04 0.05 0.02 -0.04 2.34 2.41 1pg7Y1 GLU 182 HG3 0.04 -0.02 0.06 -0.04 2.34 2.38 1pg7Y1 ALA 183 H 0.12 0.01 -0.18 -0.55 8.40 7.81 1pg7Y1 ALA 183 HA 0.19 0.06 0.39 -0.75 4.34 4.23 1pg7Y1 ALA 183 HB3 0.18 0.02 0.09 -0.04 1.41 1.66 1pg7Y1 TRP 184 H 0.34 0.41 -0.31 -0.55 7.97 7.86 1pg7Y1 TRP 184 HA 0.16 0.01 0.29 -0.75 4.62 4.33 1pg7Y1 TRP 184 HB2 -0.05 -0.07 -0.06 -0.04 3.23 3.01 1pg7Y1 TRP 184 HB3 0.01 0.07 0.03 -0.04 3.23 3.30 1pg7Y1 TRP 184 HD1 0.02 0.02 -0.14 -0.04 7.22 7.08 1pg7Y1 TRP 184 HE1 0.02 -0.03 -0.09 -0.04 10.20 10.06 1pg7Y1 TRP 184 HE3 -0.57 -0.04 -0.09 -0.04 7.59 6.85 1pg7Y1 TRP 184 HZ2 0.03 -0.02 -0.02 -0.04 7.44 7.39 1pg7Y1 TRP 184 HZ3 -0.47 -0.05 -0.10 -0.04 7.13 6.47 1pg7Y1 TRP 184 HH2 0.02 -0.08 -0.04 -0.04 7.19 7.05 1pg7Y1 GLU 185 H 0.18 0.34 -0.30 -0.55 8.60 8.27 1pg7Y1 GLU 185 HA -0.25 0.10 0.53 -0.75 4.29 3.91 1pg7Y1 GLU 185 HB2 0.06 0.05 0.14 -0.04 2.09 2.30 1pg7Y1 GLU 185 HB3 -0.00 -0.06 0.04 -0.04 1.99 1.93 1pg7Y1 GLU 185 HG2 0.12 -0.03 0.00 -0.04 2.34 2.38 1pg7Y1 GLU 185 HG3 0.31 0.03 0.01 -0.04 2.34 2.65 1pg7Y1 SER 186 H 0.01 0.33 -0.14 -0.55 8.46 8.11 1pg7Y1 SER 186 HA -0.13 -0.00 0.42 -0.75 4.49 4.03 1pg7Y1 SER 186 HB2 -0.13 0.05 0.15 -0.04 3.95 3.97 1pg7Y1 SER 186 HB3 -0.48 -0.06 -0.06 -0.04 3.93 3.29 1pg7Y1 HIS 187 H 0.04 0.35 -0.16 -0.55 8.41 8.10 1pg7Y1 HIS 187 HA -0.10 0.10 0.80 -0.75 4.63 4.68 1pg7Y1 HIS 187 HB2 -0.02 0.08 -0.01 -0.04 3.26 3.27 1pg7Y1 HIS 187 HB3 -0.26 -0.17 0.08 -0.04 3.20 2.81 1pg7Y1 HIS 187 HD2 -0.07 0.00 -0.06 -0.04 6.97 6.81 1pg7Y1 HIS 187 HE1 0.05 -0.08 -0.01 -0.04 7.75 7.66 1pg7Y1 SER 188 H -0.09 -0.04 0.19 -0.55 8.46 7.98 1pg7Y1 SER 188 HA -0.16 0.39 1.05 -0.75 4.49 5.03 1pg7Y1 SER 188 HB2 -0.07 -0.03 0.11 -0.04 3.95 3.91 1pg7Y1 SER 188 HB3 -0.09 0.09 -0.05 -0.04 3.93 3.84 1pg7Y1 SER 189 H -0.25 -0.01 0.20 -0.55 8.46 7.86 1pg7Y1 SER 189 HA -0.04 0.47 1.20 -0.75 4.49 5.37 1pg7Y1 SER 189 HB2 -0.06 0.09 -0.05 -0.04 3.95 3.88 1pg7Y1 SER 189 HB3 -0.12 -0.19 0.19 -0.04 3.93 3.77 1pg7Y1 TYR 190 H 0.15 0.51 0.33 -0.55 8.29 8.73 1pg7Y1 TYR 190 HA 0.12 0.32 1.10 -0.75 4.56 5.34 1pg7Y1 TYR 190 HB2 0.26 -0.02 0.01 -0.04 3.06 3.26 1pg7Y1 TYR 190 HB3 0.35 0.01 -0.04 -0.04 2.98 3.26 1pg7Y1 TYR 190 HD2 0.13 0.03 -0.18 -0.04 7.15 7.09 1pg7Y1 TYR 190 HE2 -0.17 0.12 -0.21 -0.04 6.85 6.55 1pg7Y1 SER 191 H 0.16 0.56 0.34 -0.55 8.46 8.98 1pg7Y1 SER 191 HA -0.07 0.37 1.17 -0.75 4.49 5.21 1pg7Y1 SER 191 HB2 -0.19 -0.09 -0.02 -0.04 3.95 3.60 1pg7Y1 SER 191 HB3 -0.34 0.04 -0.20 -0.04 3.93 3.39 1pg7Y1 CYS 192 H -0.30 0.65 0.31 -0.55 8.50 8.61 1pg7Y1 CYS 192 HA -1.19 0.20 0.97 -0.75 4.58 3.81 1pg7Y1 CYS 192 HB2 -1.17 -0.02 -0.07 -0.04 2.97 1.66 1pg7Y1 CYS 192 HB3 -0.46 -0.04 0.12 -0.04 2.97 2.56 1pg7Y1 HIS 193 H -0.35 0.91 0.34 -0.55 8.41 8.76 1pg7Y1 HIS 193 HA -0.16 0.17 0.76 -0.75 4.63 4.64 1pg7Y1 HIS 193 HB2 -0.13 -0.02 0.12 -0.04 3.26 3.19 1pg7Y1 HIS 193 HB3 -0.09 -0.02 -0.21 -0.04 3.20 2.84 1pg7Y1 HIS 193 HD2 -0.03 -0.03 -0.24 -0.04 6.97 6.63 1pg7Y1 HIS 193 HE1 -0.04 0.00 -0.18 -0.04 7.75 7.49 1pg7Y1 VAL 194 H -0.05 0.71 0.25 -0.55 8.24 8.60 1pg7Y1 VAL 194 HA -0.10 0.25 1.02 -0.75 4.13 4.55 1pg7Y1 VAL 194 HB -0.11 0.04 0.12 -0.04 2.12 2.13 1pg7Y1 VAL 194 HG13 -0.21 -0.01 -0.22 -0.04 0.97 0.49 1pg7Y1 VAL 194 HG23 -0.15 -0.01 -0.34 -0.04 0.95 0.41 1pg7Y1 THR 195 H -0.08 0.72 0.26 -0.55 8.28 8.63 1pg7Y1 THR 195 HA -0.06 0.27 0.89 -0.75 4.39 4.74 1pg7Y1 THR 195 HB -0.06 -0.01 0.07 -0.04 4.32 4.27 1pg7Y1 THR 195 HG23 -0.06 -0.02 -0.47 -0.04 1.22 0.63 1pg7Y1 HIS 196 H 0.01 0.69 0.18 -0.55 8.41 8.74 1pg7Y1 HIS 196 HA -0.12 0.18 0.92 -0.75 4.63 4.86 1pg7Y1 HIS 196 HB2 -0.16 -0.02 -0.06 -0.04 3.26 2.98 1pg7Y1 HIS 196 HB3 -0.07 0.03 0.16 -0.04 3.20 3.29 1pg7Y1 HIS 196 HD2 -0.10 0.42 0.16 -0.04 6.97 7.41 1pg7Y1 HIS 196 HE1 0.06 0.14 -0.10 -0.04 7.75 7.81 1pg7Y1 GLU 197 H -0.30 0.23 0.10 -0.55 8.60 8.09 1pg7Y1 GLU 197 HA -0.19 0.02 0.33 -0.75 4.29 3.70 1pg7Y1 GLU 197 HB2 -0.32 0.11 -0.13 -0.04 2.09 1.71 1pg7Y1 GLU 197 HB3 -0.16 0.00 0.23 -0.04 1.99 2.02 1pg7Y1 GLU 197 HG2 -0.25 -0.02 0.07 -0.04 2.34 2.10 1pg7Y1 GLU 197 HG3 -0.72 0.04 -0.00 -0.04 2.34 1.62 1pg7Y1 GLY 198 H -0.09 0.06 -0.30 -0.55 8.43 7.55 1pg7Y1 GLY 198 HA2 -0.06 -0.02 0.21 -0.51 4.01 3.63 1pg7Y1 GLY 198 HA3 -0.06 0.11 0.33 -0.51 4.01 3.88 1pg7Y1 GLN 199 H -0.05 0.56 -0.59 -0.55 8.47 7.84 1pg7Y1 GLN 199 HA -0.04 0.11 0.86 -0.75 4.36 4.53 1pg7Y1 GLN 199 HB2 -0.01 0.16 0.13 -0.04 2.15 2.38 1pg7Y1 GLN 199 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1pg7Y1 GLN 199 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 1pg7Y1 GLN 199 HG3 -0.02 -0.01 0.03 -0.04 2.39 2.34 1pg7Y1 GLN 199 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 1pg7Y1 GLN 199 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.60 1pg7Y1 SER 200 H -0.06 0.16 0.11 -0.55 8.46 8.12 1pg7Y1 SER 200 HA -0.08 0.14 0.66 -0.75 4.49 4.46 1pg7Y1 SER 200 HB2 -0.17 -0.02 -0.08 -0.04 3.95 3.64 1pg7Y1 SER 200 HB3 -0.13 0.00 0.09 -0.04 3.93 3.86 1pg7Y1 VAL 201 H -0.06 0.86 0.40 -0.55 8.24 8.89 1pg7Y1 VAL 201 HA -0.03 0.13 0.94 -0.75 4.13 4.42 1pg7Y1 VAL 201 HB -0.06 0.02 0.22 -0.04 2.12 2.26 1pg7Y1 VAL 201 HG13 -0.04 0.02 -0.07 -0.04 0.97 0.84 1pg7Y1 VAL 201 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 1pg7Y1 GLU 202 H -0.01 0.20 0.17 -0.55 8.60 8.40 1pg7Y1 GLU 202 HA -0.05 0.38 1.21 -0.75 4.29 5.09 1pg7Y1 GLU 202 HB2 0.03 0.03 -0.05 -0.04 2.09 2.07 1pg7Y1 GLU 202 HB3 0.25 -0.08 -0.30 -0.04 1.99 1.82 1pg7Y1 GLU 202 HG2 0.04 -0.01 -0.04 -0.04 2.34 2.29 1pg7Y1 GLU 202 HG3 0.01 -0.01 -0.28 -0.04 2.34 2.02 1pg7Y1 LYS 203 H -0.12 0.53 0.32 -0.55 8.42 8.59 1pg7Y1 LYS 203 HA -0.05 0.14 0.81 -0.75 4.32 4.46 1pg7Y1 LYS 203 HB2 -0.13 -0.04 0.02 -0.04 1.87 1.68 1pg7Y1 LYS 203 HB3 -0.09 0.03 0.03 -0.04 1.79 1.72 1pg7Y1 LYS 203 HG2 -0.08 0.01 -0.33 -0.04 1.46 1.01 1pg7Y1 LYS 203 HG3 -0.11 0.00 -0.25 -0.04 1.46 1.06 1pg7Y1 LYS 203 HD2 -0.07 -0.04 0.11 -0.04 1.69 1.65 1pg7Y1 LYS 203 HD3 -0.05 0.01 0.23 -0.04 1.68 1.83 1pg7Y1 LYS 203 HE2 -0.04 -0.05 0.09 -0.04 2.99 2.95 1pg7Y1 LYS 203 HE3 -0.05 0.01 0.05 -0.04 2.99 2.96 1pg7Y1 SER 204 H -0.02 0.22 0.21 -0.55 8.46 8.32 1pg7Y1 SER 204 HA 0.01 0.39 1.14 -0.75 4.49 5.28 1pg7Y1 SER 204 HB2 -0.00 -0.03 -0.01 -0.04 3.95 3.87 1pg7Y1 SER 204 HB3 0.01 0.00 0.10 -0.04 3.93 4.01 1pg7Y1 LEU 205 H 0.11 0.42 0.39 -0.55 8.37 8.74 1pg7Y1 LEU 205 HA 0.08 0.07 0.50 -0.75 4.35 4.25 1pg7Y1 LEU 205 HB2 0.16 -0.10 0.13 -0.04 1.64 1.80 1pg7Y1 LEU 205 HB3 0.10 0.18 -0.03 -0.04 1.64 1.85 1pg7Y1 LEU 205 HG 0.23 0.00 -0.21 -0.04 1.64 1.63 1pg7Y1 LEU 205 HD13 0.44 -0.01 -0.25 -0.04 0.93 1.07 1pg7Y1 LEU 205 HD23 0.18 0.03 -0.32 -0.04 0.89 0.74 1pg7Y1 SER 206 H 0.11 0.10 0.10 -0.55 8.46 8.21 1pg7Y1 SER 206 HA 0.05 0.47 0.77 -0.75 4.49 5.03 1pg7Y1 SER 206 HB2 0.03 -0.05 0.08 -0.04 3.95 3.96 1pg7Y1 SER 206 HB3 -0.01 0.06 0.14 -0.04 3.93 4.09