============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 3 1.000 48.869 4.136 68.631 -99.200 -91.000 PHE 10 1.000 39.255 19.745 62.596 -99.200 -91.000 HIS 19 0.900 68.415 -0.668 62.957 -99.200 -91.000 TYR 24 0.840 52.349 -2.357 55.170 -99.200 -91.000 TYR 31 0.840 56.810 16.332 62.469 -99.200 -91.000 HIS 32 0.900 60.947 11.819 56.616 -99.200 -91.000 PHE 61 1.000 45.227 5.316 44.815 -99.200 -91.000 TYR 92 0.840 38.825 -3.987 64.188 -99.200 -91.000 PHE 99 1.000 46.209 2.082 55.843 -99.200 -91.000 TYR 108 0.840 47.575 -3.361 52.293 -99.200 -91.000 PHE 119 1.000 39.437 -2.056 44.279 -99.200 -91.000 PHE 133 1.000 33.921 14.963 55.574 -99.200 -91.000 HIS 151 0.900 27.051 9.327 57.036 -99.200 -91.000 TRP 155 1.040 32.773 -4.331 58.197 -99.200 -91.000 TRP6 155 1.020 33.230 -2.859 56.400 -99.200 -91.000 TYR 161 0.840 31.752 -6.787 53.632 -99.200 -91.000 HIS 164 0.900 22.206 -4.088 49.891 -99.200 -91.000 PHE 169 1.000 22.031 6.572 38.182 -99.200 -91.000 PHE 182 1.000 28.199 -3.091 58.494 -99.200 -91.000 HIS 185 0.900 27.077 -12.564 67.934 -99.200 -91.000 TYR 189 0.840 35.226 1.170 65.806 -99.200 -91.000 PHE 198 1.000 32.336 19.758 52.510 -99.200 -91.000 TYR 205 0.840 28.642 27.917 46.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pg6A1 ARG 5 HA 0.04 -0.05 0.11 -0.75 4.34 3.69 1pg6A1 ARG 5 HB2 0.04 0.02 0.02 -0.04 1.90 1.94 1pg6A1 ARG 5 HB3 0.06 -0.04 0.06 -0.04 1.80 1.83 1pg6A1 ARG 5 HG2 0.03 0.01 0.02 -0.04 1.67 1.69 1pg6A1 ARG 5 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 1pg6A1 ARG 5 HD2 0.05 -0.07 -0.00 -0.04 3.22 3.16 1pg6A1 ARG 5 HD3 0.04 0.02 0.03 -0.04 3.22 3.27 1pg6A1 ARG 7 HA -0.01 -0.13 0.22 -0.75 4.34 3.67 1pg6A1 ARG 7 HB2 -0.00 0.04 0.15 -0.04 1.90 2.05 1pg6A1 ARG 7 HB3 -0.01 -0.08 0.14 -0.04 1.80 1.82 1pg6A1 ARG 7 HG2 -0.11 0.06 -0.08 -0.04 1.67 1.49 1pg6A1 ARG 7 HG3 -0.10 -0.03 0.01 -0.04 1.67 1.51 1pg6A1 ARG 7 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1pg6A1 ARG 7 HD3 -0.03 0.01 -0.00 -0.04 3.22 3.16 1pg6A1 PHE 8 H -0.37 0.08 0.16 -0.55 8.34 7.66 1pg6A1 PHE 8 HA -0.02 0.40 1.17 -0.75 4.62 5.42 1pg6A1 PHE 8 HB2 -0.03 -0.03 -0.05 -0.04 3.15 2.99 1pg6A1 PHE 8 HB3 -0.03 0.03 -0.14 -0.04 3.06 2.89 1pg6A1 PHE 8 HD2 -0.02 -0.01 -0.18 -0.04 7.28 7.03 1pg6A1 PHE 8 HE2 -0.02 -0.02 -0.07 -0.04 7.38 7.23 1pg6A1 PHE 8 HZ -0.02 -0.02 -0.07 -0.04 7.32 7.17 1pg6A1 THR 9 H 0.15 0.48 0.17 -0.55 8.28 8.54 1pg6A1 THR 9 HA -0.04 0.10 0.76 -0.75 4.39 4.46 1pg6A1 THR 9 HB 0.02 -0.03 0.14 -0.04 4.32 4.41 1pg6A1 THR 9 HG23 -0.00 -0.01 -0.15 -0.04 1.22 1.01 1pg6A1 ILE 10 H 0.14 0.15 0.06 -0.55 8.25 8.06 1pg6A1 ILE 10 HA 0.06 0.16 0.77 -0.75 4.18 4.43 1pg6A1 ILE 10 HB 0.09 -0.05 0.09 -0.04 1.89 1.99 1pg6A1 ILE 10 HG12 0.03 0.05 -0.10 -0.04 1.49 1.43 1pg6A1 ILE 10 HG13 0.27 -0.10 -0.10 -0.04 1.21 1.25 1pg6A1 ILE 10 HG23 0.02 0.08 -0.10 -0.04 0.93 0.88 1pg6A1 ILE 10 HD13 -0.01 0.01 -0.17 -0.04 0.88 0.67 1pg6A1 ASP 11 H 0.03 0.51 0.34 -0.55 8.40 8.73 1pg6A1 ASP 11 HA 0.02 -0.04 0.43 -0.75 4.63 4.28 1pg6A1 ASP 11 HB2 0.03 0.11 0.28 -0.04 2.71 3.08 1pg6A1 ASP 11 HB3 0.02 0.02 0.13 -0.04 2.70 2.82 1pg6A1 GLN 12 H 0.00 0.02 0.22 -0.55 8.47 8.17 1pg6A1 GLN 12 HA -0.00 0.25 0.80 -0.75 4.36 4.65 1pg6A1 GLN 12 HB2 -0.00 -0.06 0.06 -0.04 2.15 2.10 1pg6A1 GLN 12 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1pg6A1 GLN 12 HG2 0.00 0.04 -0.00 -0.04 2.40 2.41 1pg6A1 GLN 12 HG3 0.00 0.07 0.07 -0.04 2.39 2.49 1pg6A1 GLN 12 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.90 1pg6A1 GLN 12 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 1pg6A1 ASN 13 H -0.00 -0.02 0.00 -0.55 8.53 7.96 1pg6A1 ASN 13 HA -0.02 0.19 0.51 -0.75 4.76 4.69 1pg6A1 ASN 13 HB2 -0.00 0.00 0.09 -0.04 2.88 2.93 1pg6A1 ASN 13 HB3 -0.01 0.04 0.08 -0.04 2.79 2.86 1pg6A1 ASN 13 HD21 -0.00 0.00 0.01 -0.04 7.03 7.00 1pg6A1 ASN 13 HD22 0.00 0.01 0.04 -0.04 7.74 7.75 1pg6A1 GLN 15 HA -0.25 -0.03 0.08 -0.75 4.36 3.41 1pg6A1 GLN 15 HB2 -0.28 -0.02 0.15 -0.04 2.15 1.96 1pg6A1 GLN 15 HB3 -0.41 -0.06 0.12 -0.04 2.02 1.63 1pg6A1 GLN 15 HG2 -2.15 0.05 -0.30 -0.04 2.40 -0.05 1pg6A1 GLN 15 HG3 -0.60 -0.02 -0.03 -0.04 2.39 1.70 1pg6A1 GLN 15 HE21 0.05 -0.03 -0.03 -0.04 6.97 6.92 1pg6A1 GLN 15 HE22 -0.33 0.00 -0.07 -0.04 7.69 7.26 1pg6A1 PHE 16 H -0.08 0.18 0.07 -0.55 8.34 7.95 1pg6A1 PHE 16 HA -0.00 0.30 0.89 -0.75 4.62 5.05 1pg6A1 PHE 16 HB2 0.00 -0.06 0.20 -0.04 3.15 3.26 1pg6A1 PHE 16 HB3 0.00 0.05 0.10 -0.04 3.06 3.18 1pg6A1 PHE 16 HD2 0.00 0.00 0.07 -0.04 7.28 7.32 1pg6A1 PHE 16 HE2 -0.01 -0.04 -0.08 -0.04 7.38 7.21 1pg6A1 PHE 16 HZ -0.02 -0.05 -0.05 -0.04 7.32 7.16 1pg6A1 PRO 17 HA 0.04 -0.03 0.56 -0.51 4.44 4.50 1pg6A1 PRO 17 HB2 0.01 -0.02 -0.02 -0.04 2.28 2.21 1pg6A1 PRO 17 HB3 0.01 0.16 0.10 -0.04 2.02 2.25 1pg6A1 PRO 17 HG2 0.03 0.01 -0.01 -0.04 2.03 2.02 1pg6A1 PRO 17 HG3 0.01 -0.11 0.11 -0.04 2.03 1.99 1pg6A1 PRO 17 HD2 0.09 0.29 0.35 -0.04 3.68 4.37 1pg6A1 PRO 17 HD3 -0.01 0.24 0.02 -0.04 3.65 3.85 1pg6A1 LEU 18 H 0.03 0.09 0.34 -0.55 8.37 8.28 1pg6A1 LEU 18 HA 0.00 0.34 0.85 -0.75 4.35 4.79 1pg6A1 LEU 18 HB2 0.04 -0.04 0.09 -0.04 1.64 1.69 1pg6A1 LEU 18 HB3 0.03 -0.09 -0.01 -0.04 1.64 1.53 1pg6A1 LEU 18 HG -0.02 0.02 -0.05 -0.04 1.64 1.56 1pg6A1 LEU 18 HD13 0.02 0.05 -0.02 -0.04 0.93 0.95 1pg6A1 LEU 18 HD23 0.09 -0.03 -0.05 -0.04 0.89 0.86 1pg6A1 VAL 19 H -0.04 0.65 0.29 -0.55 8.24 8.60 1pg6A1 VAL 19 HA 0.03 0.23 1.10 -0.75 4.13 4.74 1pg6A1 VAL 19 HB -0.03 -0.00 -0.12 -0.04 2.12 1.93 1pg6A1 VAL 19 HG13 -0.07 0.03 -0.01 -0.04 0.97 0.87 1pg6A1 VAL 19 HG23 0.03 -0.02 -0.31 -0.04 0.95 0.62 1pg6A1 GLU 20 H 0.04 0.55 0.27 -0.55 8.60 8.90 1pg6A1 GLU 20 HA -0.05 0.21 0.93 -0.75 4.29 4.63 1pg6A1 GLU 20 HB2 0.03 -0.04 0.16 -0.04 2.09 2.20 1pg6A1 GLU 20 HB3 0.03 0.02 -0.00 -0.04 1.99 1.99 1pg6A1 GLU 20 HG2 0.04 0.03 -0.07 -0.04 2.34 2.29 1pg6A1 GLU 20 HG3 0.03 0.00 -0.05 -0.04 2.34 2.28 1pg6A1 ILE 21 H -0.02 0.84 0.41 -0.55 8.25 8.93 1pg6A1 ILE 21 HA 0.07 0.27 1.15 -0.75 4.18 4.92 1pg6A1 ILE 21 HB -0.01 -0.02 -0.00 -0.04 1.89 1.82 1pg6A1 ILE 21 HG12 0.08 -0.02 -0.24 -0.04 1.49 1.26 1pg6A1 ILE 21 HG13 0.00 -0.05 -0.50 -0.04 1.21 0.62 1pg6A1 ILE 21 HG23 0.04 0.01 -0.33 -0.04 0.93 0.60 1pg6A1 ILE 21 HD13 -0.04 -0.01 -0.21 -0.04 0.88 0.58 1pg6A1 ASP 22 H 0.04 1.06 0.38 -0.55 8.40 9.33 1pg6A1 ASP 22 HA 0.03 0.16 1.05 -0.75 4.63 5.11 1pg6A1 ASP 22 HB2 0.02 0.06 0.17 -0.04 2.71 2.92 1pg6A1 ASP 22 HB3 0.02 -0.05 -0.02 -0.04 2.70 2.61 1pg6A1 LEU 23 H 0.03 0.69 0.25 -0.55 8.37 8.79 1pg6A1 LEU 23 HA 0.02 0.19 0.86 -0.75 4.35 4.66 1pg6A1 LEU 23 HB2 0.01 -0.11 -0.06 -0.04 1.64 1.45 1pg6A1 LEU 23 HB3 0.00 0.16 -0.12 -0.04 1.64 1.64 1pg6A1 LEU 23 HG 0.01 -0.06 -0.46 -0.04 1.64 1.09 1pg6A1 LEU 23 HD13 -0.02 0.04 -0.37 -0.04 0.93 0.54 1pg6A1 LEU 23 HD23 0.00 0.02 -0.30 -0.04 0.89 0.57 1pg6A1 GLU 24 H 0.02 0.19 0.10 -0.55 8.60 8.37 1pg6A1 GLU 24 HA 0.04 -0.00 0.54 -0.75 4.29 4.12 1pg6A1 GLU 24 HB2 0.02 0.09 0.09 -0.04 2.09 2.26 1pg6A1 GLU 24 HB3 0.05 -0.02 0.09 -0.04 1.99 2.06 1pg6A1 GLU 24 HG2 0.03 -0.08 0.03 -0.04 2.34 2.28 1pg6A1 GLU 24 HG3 0.02 0.09 0.01 -0.04 2.34 2.42 1pg6A1 HIS 25 H 0.13 -0.01 0.02 -0.55 8.41 8.01 1pg6A1 HIS 25 HA 0.00 0.05 0.41 -0.75 4.63 4.34 1pg6A1 HIS 25 HB2 0.00 -0.10 0.12 -0.04 3.26 3.25 1pg6A1 HIS 25 HB3 0.00 0.01 0.12 -0.04 3.20 3.30 1pg6A1 HIS 25 HD2 0.00 -0.01 -0.06 -0.04 6.97 6.86 1pg6A1 HIS 25 HE1 0.00 0.02 0.04 -0.04 7.75 7.77 1pg6A1 GLY 26 H -0.33 0.52 0.38 -0.55 8.43 8.45 1pg6A1 GLY 26 HA2 -0.27 0.01 0.42 -0.51 4.01 3.67 1pg6A1 GLY 26 HA3 -0.26 -0.04 0.51 -0.51 4.01 3.71 1pg6A1 GLY 27 H -0.06 0.51 -0.36 -0.55 8.43 7.98 1pg6A1 GLY 27 HA2 -0.04 -0.01 0.55 -0.51 4.01 4.01 1pg6A1 GLY 27 HA3 -0.02 -0.06 0.30 -0.51 4.01 3.72 1pg6A1 SER 28 H -0.04 0.08 0.30 -0.55 8.46 8.26 1pg6A1 SER 28 HA -0.07 0.42 1.01 -0.75 4.49 5.10 1pg6A1 SER 28 HB2 -0.15 -0.00 0.09 -0.04 3.95 3.84 1pg6A1 SER 28 HB3 -0.10 0.08 -0.24 -0.04 3.93 3.63 1pg6A1 VAL 29 H -0.12 0.47 0.25 -0.55 8.24 8.29 1pg6A1 VAL 29 HA -0.02 0.08 0.77 -0.75 4.13 4.21 1pg6A1 VAL 29 HB -0.00 0.02 -0.19 -0.04 2.12 1.91 1pg6A1 VAL 29 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.74 1pg6A1 VAL 29 HG23 0.02 0.06 -0.18 -0.04 0.95 0.82 1pg6A1 TYR 30 H 0.26 0.67 0.27 -0.55 8.29 8.94 1pg6A1 TYR 30 HA 0.08 0.23 0.81 -0.75 4.56 4.93 1pg6A1 TYR 30 HB2 0.23 -0.10 0.05 -0.04 3.06 3.20 1pg6A1 TYR 30 HB3 0.12 0.02 -0.05 -0.04 2.98 3.03 1pg6A1 TYR 30 HD2 0.12 0.08 -0.19 -0.04 7.15 7.11 1pg6A1 TYR 30 HE2 0.09 0.12 -0.04 -0.04 6.85 6.99 1pg6A1 LEU 31 H 0.19 0.76 0.33 -0.55 8.37 9.10 1pg6A1 LEU 31 HA -0.03 0.24 0.90 -0.75 4.35 4.71 1pg6A1 LEU 31 HB2 -0.04 0.06 0.02 -0.04 1.64 1.64 1pg6A1 LEU 31 HB3 -0.02 -0.01 -0.22 -0.04 1.64 1.35 1pg6A1 LEU 31 HG 0.04 -0.08 -0.15 -0.04 1.64 1.41 1pg6A1 LEU 31 HD13 -0.01 0.03 -0.19 -0.04 0.93 0.71 1pg6A1 LEU 31 HD23 -0.02 0.02 -0.26 -0.04 0.89 0.59 1pg6A1 GLN 32 H -0.16 0.59 0.19 -0.55 8.47 8.54 1pg6A1 GLN 32 HA 0.19 0.08 0.47 -0.75 4.36 4.35 1pg6A1 GLN 32 HB2 -0.11 0.18 0.17 -0.04 2.15 2.35 1pg6A1 GLN 32 HB3 -0.08 -0.08 0.19 -0.04 2.02 2.02 1pg6A1 GLN 32 HG2 0.02 0.16 -0.22 -0.04 2.40 2.32 1pg6A1 GLN 32 HG3 0.04 -0.03 0.07 -0.04 2.39 2.44 1pg6A1 GLN 32 HE21 -0.05 -0.21 0.05 -0.04 6.97 6.73 1pg6A1 GLN 32 HE22 -0.03 0.32 0.08 -0.04 7.69 8.02 1pg6A1 GLN 33 H 0.13 0.69 0.34 -0.55 8.47 9.08 1pg6A1 GLN 33 HA 0.06 -0.08 0.31 -0.75 4.36 3.89 1pg6A1 GLN 33 HB2 0.12 0.00 -0.10 -0.04 2.15 2.13 1pg6A1 GLN 33 HB3 0.15 -0.00 0.11 -0.04 2.02 2.25 1pg6A1 GLN 33 HG2 0.06 0.02 -0.17 -0.04 2.40 2.27 1pg6A1 GLN 33 HG3 0.04 -0.05 -0.05 -0.04 2.39 2.29 1pg6A1 GLN 33 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 1pg6A1 GLN 33 HE22 0.01 -0.03 -0.05 -0.04 7.69 7.58 1pg6A1 GLY 34 H 0.03 0.07 0.13 -0.55 8.43 8.11 1pg6A1 GLY 34 HA2 0.02 -0.04 0.32 -0.51 4.01 3.81 1pg6A1 GLY 34 HA3 0.02 0.10 0.46 -0.51 4.01 4.08 1pg6A1 SER 35 H 0.00 0.54 -0.30 -0.55 8.46 8.16 1pg6A1 SER 35 HA -0.02 0.24 0.40 -0.75 4.49 4.36 1pg6A1 SER 35 HB2 -0.06 -0.07 0.08 -0.04 3.95 3.86 1pg6A1 SER 35 HB3 -0.04 -0.00 0.01 -0.04 3.93 3.86 1pg6A1 VAL 37 HA 0.04 -0.06 0.10 -0.75 4.13 3.45 1pg6A1 VAL 37 HB -0.16 -0.06 0.04 -0.04 2.12 1.90 1pg6A1 VAL 37 HG13 0.19 -0.03 -0.13 -0.04 0.97 0.95 1pg6A1 VAL 37 HG23 -0.02 0.02 -0.02 -0.04 0.95 0.89 1pg6A1 TYR 38 H -0.17 0.44 0.34 -0.55 8.29 8.34 1pg6A1 TYR 38 HA -0.04 0.07 0.47 -0.75 4.56 4.30 1pg6A1 TYR 38 HB2 -0.06 -0.07 0.12 -0.04 3.06 3.01 1pg6A1 TYR 38 HB3 -0.02 0.18 -0.04 -0.04 2.98 3.06 1pg6A1 TYR 38 HD2 -0.00 0.04 -0.34 -0.04 7.15 6.81 1pg6A1 TYR 38 HE2 0.01 -0.02 -0.16 -0.04 6.85 6.64 1pg6A1 HIS 39 H -0.10 0.29 0.22 -0.55 8.41 8.27 1pg6A1 HIS 39 HA 0.09 0.14 0.72 -0.75 4.63 4.83 1pg6A1 HIS 39 HB2 0.02 0.05 0.16 -0.04 3.26 3.45 1pg6A1 HIS 39 HB3 -0.00 0.06 -0.11 -0.04 3.20 3.10 1pg6A1 HIS 39 HD2 0.02 0.01 -0.18 -0.04 6.97 6.77 1pg6A1 HIS 39 HE1 0.02 -0.02 0.02 -0.04 7.75 7.72 1pg6A1 THR 40 H 0.17 0.54 0.34 -0.55 8.28 8.78 1pg6A1 THR 40 HA 0.06 0.07 0.57 -0.75 4.39 4.33 1pg6A1 THR 40 HB 0.06 -0.07 0.16 -0.04 4.32 4.44 1pg6A1 THR 40 HG23 0.07 0.04 0.07 -0.04 1.22 1.36 1pg6A1 GLU 41 H 0.04 0.10 0.21 -0.55 8.60 8.40 1pg6A1 GLU 41 HA 0.09 0.16 0.41 -0.75 4.29 4.19 1pg6A1 GLU 41 HB2 0.02 -0.00 0.18 -0.04 2.09 2.25 1pg6A1 GLU 41 HB3 0.04 -0.04 0.13 -0.04 1.99 2.07 1pg6A1 GLU 41 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 1pg6A1 GLU 41 HG3 0.04 0.03 -0.13 -0.04 2.34 2.24 1pg6A1 ASN 42 H 0.07 0.02 -0.21 -0.55 8.53 7.85 1pg6A1 ASN 42 HA 0.05 0.12 0.47 -0.75 4.76 4.64 1pg6A1 ASN 42 HB2 0.05 0.16 0.17 -0.04 2.88 3.23 1pg6A1 ASN 42 HB3 0.04 -0.06 0.08 -0.04 2.79 2.82 1pg6A1 ASN 42 HD21 0.04 0.51 -0.14 -0.04 7.03 7.41 1pg6A1 ASN 42 HD22 0.04 -0.01 -0.13 -0.04 7.74 7.61 1pg6A1 VAL 43 H 0.13 0.48 -0.68 -0.55 8.24 7.61 1pg6A1 VAL 43 HA -0.01 0.15 0.90 -0.75 4.13 4.42 1pg6A1 VAL 43 HB 0.12 0.14 0.07 -0.04 2.12 2.41 1pg6A1 VAL 43 HG13 -0.13 0.01 -0.25 -0.04 0.97 0.56 1pg6A1 VAL 43 HG23 0.05 -0.02 -0.17 -0.04 0.95 0.77 1pg6A1 THR 44 H -0.06 0.23 0.16 -0.55 8.28 8.06 1pg6A1 THR 44 HA -0.10 0.19 0.95 -0.75 4.39 4.67 1pg6A1 THR 44 HB -0.02 0.01 -0.06 -0.04 4.32 4.21 1pg6A1 THR 44 HG23 -0.04 0.00 0.00 -0.04 1.22 1.15 1pg6A1 LEU 45 H -0.11 0.16 0.13 -0.55 8.37 8.01 1pg6A1 LEU 45 HA -0.10 0.23 0.87 -0.75 4.35 4.59 1pg6A1 LEU 45 HB2 -0.16 0.02 -0.05 -0.04 1.64 1.42 1pg6A1 LEU 45 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.62 1pg6A1 LEU 45 HG -0.03 -0.02 -0.32 -0.04 1.64 1.23 1pg6A1 LEU 45 HD13 -0.05 0.03 -0.20 -0.04 0.93 0.68 1pg6A1 LEU 45 HD23 -0.01 -0.01 -0.09 -0.04 0.89 0.74 1pg6A1 ASN 46 H -0.05 0.88 0.40 -0.55 8.53 9.21 1pg6A1 ASN 46 HA -0.03 0.11 0.99 -0.75 4.76 5.08 1pg6A1 ASN 46 HB2 -0.04 -0.02 -0.05 -0.04 2.88 2.73 1pg6A1 ASN 46 HB3 -0.04 0.06 0.11 -0.04 2.79 2.88 1pg6A1 ASN 46 HD21 -0.02 0.00 -0.07 -0.04 7.03 6.90 1pg6A1 ASN 46 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.55 1pg6A1 THR 47 H -0.02 0.17 0.18 -0.55 8.28 8.07 1pg6A1 THR 47 HA -0.00 0.27 0.91 -0.75 4.39 4.81 1pg6A1 THR 47 HB -0.02 0.02 0.13 -0.04 4.32 4.40 1pg6A1 THR 47 HG23 -0.01 0.03 -0.24 -0.04 1.22 0.96 1pg6A1 LYS 48 H -0.02 0.25 0.13 -0.55 8.42 8.23 1pg6A1 LYS 48 HA -0.01 0.16 0.62 -0.75 4.32 4.34 1pg6A1 LYS 48 HB2 -0.04 0.01 0.04 -0.04 1.87 1.84 1pg6A1 LYS 48 HB3 -0.03 0.01 0.13 -0.04 1.79 1.86 1pg6A1 LYS 48 HG2 -0.01 0.05 0.01 -0.04 1.46 1.46 1pg6A1 LYS 48 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.40 1pg6A1 LYS 48 HD2 0.01 -0.14 0.04 -0.04 1.69 1.55 1pg6A1 LYS 48 HD3 -0.02 0.04 0.05 -0.04 1.68 1.71 1pg6A1 LYS 48 HE2 0.03 -0.05 0.00 -0.04 2.99 2.93 1pg6A1 LYS 48 HE3 0.07 -0.06 -0.02 -0.04 2.99 2.94 1pg6A1 LEU 49 H -0.03 0.00 -0.40 -0.55 8.37 7.40 1pg6A1 LEU 49 HA -0.02 0.23 0.79 -0.75 4.35 4.59 1pg6A1 LEU 49 HB2 -0.03 -0.04 0.03 -0.04 1.64 1.56 1pg6A1 LEU 49 HB3 -0.02 0.04 0.15 -0.04 1.64 1.77 1pg6A1 LEU 49 HG -0.05 -0.06 -0.14 -0.04 1.64 1.34 1pg6A1 LEU 49 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.81 1pg6A1 LEU 49 HD23 -0.04 0.04 -0.03 -0.04 0.89 0.82 1pg6A1 ASN 50 H -0.02 0.17 -0.57 -0.55 8.53 7.56 1pg6A1 ASN 50 HA -0.01 0.10 0.27 -0.75 4.76 4.37 1pg6A1 ASN 50 HB2 -0.01 -0.00 0.06 -0.04 2.88 2.89 1pg6A1 ASN 50 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1pg6A1 ASN 50 HD21 -0.01 -0.02 0.04 -0.04 7.03 6.99 1pg6A1 ASN 50 HD22 -0.01 0.29 0.15 -0.04 7.74 8.12 1pg6A1 GLY 55 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.59 1pg6A1 GLY 55 HA3 -0.00 -0.10 0.24 -0.51 4.01 3.64 1pg6A1 LEU 56 H -0.00 0.03 0.11 -0.55 8.37 7.96 1pg6A1 LEU 56 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 1pg6A1 LEU 56 HB2 -0.00 0.02 0.14 -0.04 1.64 1.76 1pg6A1 LEU 56 HB3 -0.00 0.02 0.06 -0.04 1.64 1.67 1pg6A1 LEU 56 HG -0.00 -0.13 0.06 -0.04 1.64 1.52 1pg6A1 LEU 56 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1pg6A1 LEU 56 HD23 -0.00 0.01 0.01 -0.04 0.89 0.87 1pg6A1 GLY 57 H -0.01 -0.11 0.14 -0.55 8.43 7.91 1pg6A1 GLY 57 HA2 -0.00 -0.07 0.44 -0.51 4.01 3.86 1pg6A1 GLY 57 HA3 -0.00 0.35 0.94 -0.51 4.01 4.79 1pg6A1 LYS 58 H -0.01 0.16 0.22 -0.55 8.42 8.24 1pg6A1 LYS 58 HA -0.01 -0.04 0.45 -0.75 4.32 3.97 1pg6A1 LYS 58 HB2 -0.01 0.31 -0.12 -0.04 1.87 2.01 1pg6A1 LYS 58 HB3 -0.01 0.06 0.23 -0.04 1.79 2.02 1pg6A1 LYS 58 HG2 -0.00 -0.06 -0.08 -0.04 1.46 1.28 1pg6A1 LYS 58 HG3 -0.00 0.08 -0.02 -0.04 1.46 1.48 1pg6A1 LYS 58 HD2 -0.00 0.06 0.03 -0.04 1.69 1.73 1pg6A1 LYS 58 HD3 -0.01 0.01 0.09 -0.04 1.68 1.74 1pg6A1 LYS 58 HE2 -0.01 -0.22 0.15 -0.04 2.99 2.87 1pg6A1 LYS 58 HE3 -0.00 0.03 0.06 -0.04 2.99 3.03 1pg6A1 LEU 59 H -0.01 -0.04 -0.42 -0.55 8.37 7.35 1pg6A1 LEU 59 HA -0.02 0.29 0.69 -0.75 4.35 4.56 1pg6A1 LEU 59 HB2 -0.02 0.09 0.06 -0.04 1.64 1.72 1pg6A1 LEU 59 HB3 -0.01 0.30 0.02 -0.04 1.64 1.90 1pg6A1 LEU 59 HG -0.02 -0.01 -0.38 -0.04 1.64 1.19 1pg6A1 LEU 59 HD13 -0.01 0.06 -0.12 -0.04 0.93 0.81 1pg6A1 LEU 59 HD23 -0.01 -0.05 0.09 -0.04 0.89 0.87 1pg6A1 VAL 60 H -0.01 -0.26 0.13 -0.55 8.24 7.55 1pg6A1 VAL 60 HA -0.01 0.22 0.49 -0.75 4.13 4.07 1pg6A1 VAL 60 HB -0.01 -0.15 0.14 -0.04 2.12 2.07 1pg6A1 VAL 60 HG13 -0.00 0.05 -0.02 -0.04 0.97 0.96 1pg6A1 VAL 60 HG23 -0.01 0.00 0.08 -0.04 0.95 0.99 1pg6A1 GLY 61 H -0.01 -0.27 -0.46 -0.55 8.43 7.15 1pg6A1 GLY 61 HA2 -0.01 0.14 0.50 -0.51 4.01 4.13 1pg6A1 GLY 61 HA3 -0.01 0.11 0.26 -0.51 4.01 3.86 1pg6A1 ALA 62 H -0.02 -0.06 -0.77 -0.55 8.40 7.01 1pg6A1 ALA 62 HA -0.02 0.11 0.42 -0.75 4.34 4.10 1pg6A1 ALA 62 HB3 -0.03 0.09 0.11 -0.04 1.41 1.54 1pg6A1 ILE 63 H -0.03 0.38 -0.23 -0.55 8.25 7.81 1pg6A1 ILE 63 HA -0.06 0.08 0.37 -0.75 4.18 3.82 1pg6A1 ILE 63 HB -0.02 -0.03 0.09 -0.04 1.89 1.89 1pg6A1 ILE 63 HG12 -0.08 0.01 0.00 -0.04 1.49 1.38 1pg6A1 ILE 63 HG13 -0.05 0.22 0.12 -0.04 1.21 1.46 1pg6A1 ILE 63 HG23 -0.03 0.01 -0.08 -0.04 0.93 0.79 1pg6A1 ILE 63 HD13 -0.04 -0.04 -0.01 -0.04 0.88 0.76 1pg6A1 GLY 64 H -0.01 0.32 -0.41 -0.55 8.43 7.77 1pg6A1 GLY 64 HA2 -0.00 0.01 0.35 -0.51 4.01 3.86 1pg6A1 GLY 64 HA3 -0.00 -0.03 0.31 -0.51 4.01 3.78 1pg6A1 ARG 65 H -0.01 0.49 -0.24 -0.55 8.46 8.14 1pg6A1 ARG 65 HA -0.01 0.03 0.49 -0.75 4.34 4.11 1pg6A1 ARG 65 HB2 -0.01 0.11 0.11 -0.04 1.90 2.06 1pg6A1 ARG 65 HB3 -0.01 -0.05 0.02 -0.04 1.80 1.72 1pg6A1 ARG 65 HG2 -0.01 -0.06 0.03 -0.04 1.67 1.59 1pg6A1 ARG 65 HG3 -0.01 0.13 0.09 -0.04 1.67 1.84 1pg6A1 ARG 65 HD2 -0.01 -0.02 0.01 -0.04 3.22 3.16 1pg6A1 ARG 65 HD3 -0.01 -0.08 0.00 -0.04 3.22 3.09 1pg6A1 SER 66 H -0.02 0.31 -0.35 -0.55 8.46 7.85 1pg6A1 SER 66 HA -0.02 -0.03 0.34 -0.75 4.49 4.02 1pg6A1 SER 66 HB2 -0.02 0.01 -0.08 -0.04 3.95 3.82 1pg6A1 SER 66 HB3 -0.03 -0.00 0.03 -0.04 3.93 3.88 1pg6A1 VAL 68 HA 0.02 -0.08 0.36 -0.75 4.13 3.68 1pg6A1 VAL 68 HB 0.01 -0.03 0.14 -0.04 2.12 2.19 1pg6A1 VAL 68 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 1pg6A1 VAL 68 HG23 0.00 -0.03 0.00 -0.04 0.95 0.88 1pg6A1 SER 69 H -0.01 0.50 -0.83 -0.55 8.46 7.57 1pg6A1 SER 69 HA -0.03 0.01 0.55 -0.75 4.49 4.26 1pg6A1 SER 69 HB2 -0.05 -0.09 0.11 -0.04 3.95 3.88 1pg6A1 SER 69 HB3 -0.03 0.03 0.10 -0.04 3.93 3.99 1pg6A1 GLY 70 H 0.00 0.35 0.22 -0.55 8.43 8.45 1pg6A1 GLY 70 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 1pg6A1 GLY 70 HA3 -0.03 0.03 0.58 -0.51 4.01 4.08 1pg6A1 GLU 71 H -0.04 0.16 -0.10 -0.55 8.60 8.08 1pg6A1 GLU 71 HA -0.10 0.14 0.58 -0.75 4.29 4.16 1pg6A1 GLU 71 HB2 -0.02 -0.07 0.05 -0.04 2.09 2.00 1pg6A1 GLU 71 HB3 0.03 -0.00 0.07 -0.04 1.99 2.04 1pg6A1 GLU 71 HG2 -0.24 0.04 -0.04 -0.04 2.34 2.06 1pg6A1 GLU 71 HG3 -0.13 0.06 -0.15 -0.04 2.34 2.08 1pg6A1 SER 72 H 0.25 0.16 0.04 -0.55 8.46 8.37 1pg6A1 SER 72 HA 0.01 0.27 0.78 -0.75 4.49 4.80 1pg6A1 SER 72 HB2 0.05 0.07 -0.18 -0.04 3.95 3.86 1pg6A1 SER 72 HB3 -0.00 -0.04 -0.14 -0.04 3.93 3.70 1pg6A1 PHE 74 HA -0.00 -0.05 0.26 -0.75 4.62 4.07 1pg6A1 PHE 74 HB2 -0.03 0.01 0.03 -0.04 3.15 3.11 1pg6A1 PHE 74 HB3 -0.01 -0.01 0.19 -0.04 3.06 3.19 1pg6A1 PHE 74 HD2 -0.05 -0.00 0.06 -0.04 7.28 7.24 1pg6A1 PHE 74 HE2 -0.07 0.02 0.02 -0.04 7.38 7.31 1pg6A1 PHE 74 HZ -0.04 0.01 0.02 -0.04 7.32 7.26 1pg6A1 ILE 75 H 0.03 0.45 0.45 -0.55 8.25 8.63 1pg6A1 ILE 75 HA 0.14 0.22 0.95 -0.75 4.18 4.74 1pg6A1 ILE 75 HB 0.02 0.04 0.02 -0.04 1.89 1.94 1pg6A1 ILE 75 HG12 -0.01 0.03 -0.26 -0.04 1.49 1.22 1pg6A1 ILE 75 HG13 -0.05 -0.07 -0.56 -0.04 1.21 0.48 1pg6A1 ILE 75 HG23 0.10 -0.00 -0.20 -0.04 0.93 0.79 1pg6A1 ILE 75 HD13 -0.97 -0.02 -0.19 -0.04 0.88 -0.35 1pg6A1 THR 76 H 0.11 0.61 0.24 -0.55 8.28 8.70 1pg6A1 THR 76 HA 0.05 0.18 1.01 -0.75 4.39 4.88 1pg6A1 THR 76 HB 0.01 0.09 0.08 -0.04 4.32 4.45 1pg6A1 THR 76 HG23 0.02 -0.04 -0.13 -0.04 1.22 1.03 1pg6A1 GLN 77 H -0.01 0.64 0.35 -0.55 8.47 8.91 1pg6A1 GLN 77 HA -0.07 0.32 1.14 -0.75 4.36 5.00 1pg6A1 GLN 77 HB2 -0.13 -0.00 -0.17 -0.04 2.15 1.82 1pg6A1 GLN 77 HB3 -0.10 -0.05 0.08 -0.04 2.02 1.91 1pg6A1 GLN 77 HG2 -0.20 -0.00 -0.13 -0.04 2.40 2.03 1pg6A1 GLN 77 HG3 -0.35 0.08 -0.16 -0.04 2.39 1.91 1pg6A1 GLN 77 HE21 -1.01 0.08 -0.06 -0.04 6.97 5.95 1pg6A1 GLN 77 HE22 -1.23 -0.08 -0.23 -0.04 7.69 6.12 1pg6A1 ALA 78 H -0.09 0.62 0.25 -0.55 8.40 8.64 1pg6A1 ALA 78 HA -0.10 0.34 0.86 -0.75 4.34 4.69 1pg6A1 ALA 78 HB3 -0.08 -0.01 -0.05 -0.04 1.41 1.23 1pg6A1 SER 80 HA -0.00 -0.03 0.34 -0.75 4.49 4.04 1pg6A1 SER 80 HB2 -0.00 -0.08 -0.13 -0.04 3.95 3.69 1pg6A1 SER 80 HB3 -0.01 0.08 0.00 -0.04 3.93 3.97 1pg6A1 ASN 81 H 0.04 0.59 0.12 -0.55 8.53 8.74 1pg6A1 ASN 81 HA 0.14 0.03 0.87 -0.75 4.76 5.04 1pg6A1 ASN 81 HB2 0.04 0.04 0.09 -0.04 2.88 3.01 1pg6A1 ASN 81 HB3 0.06 -0.02 0.28 -0.04 2.79 3.07 1pg6A1 ASN 81 HD21 0.06 -0.05 0.01 -0.04 7.03 7.02 1pg6A1 ASN 81 HD22 0.05 0.02 0.03 -0.04 7.74 7.79 1pg6A1 GLY 82 H 0.59 0.07 0.06 -0.55 8.43 8.60 1pg6A1 GLY 82 HA2 0.07 -0.04 0.32 -0.51 4.01 3.85 1pg6A1 GLY 82 HA3 0.05 0.17 0.76 -0.51 4.01 4.48 1pg6A1 ASP 83 H 0.03 0.07 0.12 -0.55 8.40 8.07 1pg6A1 ASP 83 HA 0.05 0.25 0.64 -0.75 4.63 4.82 1pg6A1 ASP 83 HB2 0.02 -0.07 0.17 -0.04 2.71 2.80 1pg6A1 ASP 83 HB3 0.03 0.07 -0.00 -0.04 2.70 2.75 1pg6A1 GLY 84 H 0.04 0.85 0.33 -0.55 8.43 9.10 1pg6A1 GLY 84 HA2 0.05 0.07 0.88 -0.51 4.01 4.50 1pg6A1 GLY 84 HA3 0.05 0.05 0.14 -0.51 4.01 3.74 1pg6A1 LYS 85 H 0.07 0.08 0.23 -0.55 8.42 8.25 1pg6A1 LYS 85 HA 0.04 0.44 1.08 -0.75 4.32 5.13 1pg6A1 LYS 85 HB2 0.10 -0.12 0.02 -0.04 1.87 1.82 1pg6A1 LYS 85 HB3 0.08 0.06 0.03 -0.04 1.79 1.92 1pg6A1 LYS 85 HG2 0.04 0.12 -0.11 -0.04 1.46 1.47 1pg6A1 LYS 85 HG3 0.05 -0.11 -0.45 -0.04 1.46 0.91 1pg6A1 LYS 85 HD2 0.07 -0.05 -0.09 -0.04 1.69 1.57 1pg6A1 LYS 85 HD3 0.07 0.02 -0.10 -0.04 1.68 1.63 1pg6A1 LYS 85 HE2 0.03 0.04 -0.11 -0.04 2.99 2.91 1pg6A1 LYS 85 HE3 0.03 -0.02 -0.12 -0.04 2.99 2.84 1pg6A1 LEU 86 H 0.00 0.62 0.40 -0.55 8.37 8.84 1pg6A1 LEU 86 HA -0.02 0.15 0.75 -0.75 4.35 4.49 1pg6A1 LEU 86 HB2 -0.00 0.14 0.15 -0.04 1.64 1.89 1pg6A1 LEU 86 HB3 0.04 -0.03 -0.14 -0.04 1.64 1.47 1pg6A1 LEU 86 HG -0.05 -0.03 -0.29 -0.04 1.64 1.23 1pg6A1 LEU 86 HD13 -0.05 0.01 -0.20 -0.04 0.93 0.65 1pg6A1 LEU 86 HD23 -0.01 0.03 -0.24 -0.04 0.89 0.63 1pg6A1 ALA 87 H -0.36 0.65 0.36 -0.55 8.40 8.50 1pg6A1 ALA 87 HA -0.20 0.29 1.12 -0.75 4.34 4.81 1pg6A1 ALA 87 HB3 -0.73 -0.04 -0.01 -0.04 1.41 0.59 1pg6A1 LEU 88 H -0.10 0.46 0.34 -0.55 8.37 8.52 1pg6A1 LEU 88 HA -0.08 0.51 0.90 -0.75 4.35 4.93 1pg6A1 LEU 88 HB2 -0.09 -0.12 -0.03 -0.04 1.64 1.37 1pg6A1 LEU 88 HB3 -0.08 0.04 0.00 -0.04 1.64 1.56 1pg6A1 LEU 88 HG -0.08 -0.06 -0.27 -0.04 1.64 1.19 1pg6A1 LEU 88 HD13 -0.11 -0.01 -0.14 -0.04 0.93 0.64 1pg6A1 LEU 88 HD23 -0.06 0.04 -0.28 -0.04 0.89 0.55 1pg6A1 ALA 89 H -0.04 0.70 0.31 -0.55 8.40 8.83 1pg6A1 ALA 89 HA -0.02 0.16 0.93 -0.75 4.34 4.66 1pg6A1 ALA 89 HB3 -0.01 0.00 0.01 -0.04 1.41 1.37 1pg6A1 PRO 90 HA -0.05 0.03 0.46 -0.51 4.44 4.37 1pg6A1 PRO 90 HB2 0.01 0.16 -0.01 -0.04 2.28 2.39 1pg6A1 PRO 90 HB3 -0.02 -0.00 0.03 -0.04 2.02 1.99 1pg6A1 PRO 90 HG2 0.00 0.05 -0.06 -0.04 2.03 1.99 1pg6A1 PRO 90 HG3 -0.05 -0.04 -0.07 -0.04 2.03 1.82 1pg6A1 PRO 90 HD2 0.01 0.17 0.18 -0.04 3.68 4.01 1pg6A1 PRO 90 HD3 -0.02 0.13 0.16 -0.04 3.65 3.88 1pg6A1 ASN 91 H -0.03 0.14 0.12 -0.55 8.53 8.21 1pg6A1 ASN 91 HA -0.03 0.18 0.49 -0.75 4.76 4.65 1pg6A1 ASN 91 HB2 -0.04 -0.05 0.11 -0.04 2.88 2.86 1pg6A1 ASN 91 HB3 -0.02 0.07 0.05 -0.04 2.79 2.84 1pg6A1 ASN 91 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 1pg6A1 ASN 91 HD22 -0.02 0.06 0.02 -0.04 7.74 7.77 1pg6A1 THR 92 H -0.01 0.12 -0.32 -0.55 8.28 7.52 1pg6A1 THR 92 HA -0.07 0.21 0.88 -0.75 4.39 4.66 1pg6A1 THR 92 HB -0.06 -0.02 0.00 -0.04 4.32 4.20 1pg6A1 THR 92 HG23 -0.16 -0.02 -0.20 -0.04 1.22 0.79 1pg6A1 PRO 93 HA -0.03 0.09 0.49 -0.51 4.44 4.49 1pg6A1 PRO 93 HB2 0.09 -0.08 0.12 -0.04 2.28 2.37 1pg6A1 PRO 93 HB3 -0.42 0.04 0.07 -0.04 2.02 1.67 1pg6A1 PRO 93 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.02 1pg6A1 PRO 93 HG3 -0.18 0.08 0.04 -0.04 2.03 1.93 1pg6A1 PRO 93 HD2 0.18 0.01 0.19 -0.04 3.68 4.02 1pg6A1 PRO 93 HD3 -0.05 0.20 0.19 -0.04 3.65 3.95 1pg6A1 GLY 94 H 0.34 0.25 0.27 -0.55 8.43 8.74 1pg6A1 GLY 94 HA2 0.13 -0.09 0.34 -0.51 4.01 3.88 1pg6A1 GLY 94 HA3 0.12 0.32 0.53 -0.51 4.01 4.47 1pg6A1 GLN 95 H 0.05 0.14 0.23 -0.55 8.47 8.34 1pg6A1 GLN 95 HA 0.02 0.27 1.01 -0.75 4.36 4.90 1pg6A1 GLN 95 HB2 0.01 -0.09 0.05 -0.04 2.15 2.07 1pg6A1 GLN 95 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1pg6A1 GLN 95 HG2 -0.03 0.17 0.02 -0.04 2.40 2.52 1pg6A1 GLN 95 HG3 -0.01 -0.02 -0.21 -0.04 2.39 2.11 1pg6A1 GLN 95 HE21 -0.02 -0.03 0.05 -0.04 6.97 6.93 1pg6A1 GLN 95 HE22 -0.04 0.11 0.02 -0.04 7.69 7.74 1pg6A1 ILE 96 H -0.02 0.25 0.23 -0.55 8.25 8.16 1pg6A1 ILE 96 HA -0.07 0.34 1.04 -0.75 4.18 4.74 1pg6A1 ILE 96 HB -0.04 -0.06 0.03 -0.04 1.89 1.78 1pg6A1 ILE 96 HG12 -0.06 0.06 -0.13 -0.04 1.49 1.32 1pg6A1 ILE 96 HG13 -0.02 -0.04 -0.40 -0.04 1.21 0.71 1pg6A1 ILE 96 HG23 -0.13 -0.01 -0.20 -0.04 0.93 0.55 1pg6A1 ILE 96 HD13 -0.04 0.00 -0.23 -0.04 0.88 0.58 1pg6A1 VAL 97 H -0.15 0.74 0.30 -0.55 8.24 8.58 1pg6A1 VAL 97 HA -0.10 0.14 0.90 -0.75 4.13 4.31 1pg6A1 VAL 97 HB -0.14 0.01 -0.15 -0.04 2.12 1.80 1pg6A1 VAL 97 HG13 -0.33 0.01 -0.11 -0.04 0.97 0.50 1pg6A1 VAL 97 HG23 -0.30 0.00 -0.15 -0.04 0.95 0.46 1pg6A1 ALA 98 H -0.09 0.17 0.14 -0.55 8.40 8.07 1pg6A1 ALA 98 HA -0.27 0.33 1.00 -0.75 4.34 4.64 1pg6A1 ALA 98 HB3 -0.14 -0.01 0.01 -0.04 1.41 1.23 1pg6A1 LEU 99 H -0.20 0.79 0.34 -0.55 8.37 8.75 1pg6A1 LEU 99 HA -0.10 0.11 0.92 -0.75 4.35 4.52 1pg6A1 LEU 99 HB2 -0.39 0.01 0.02 -0.04 1.64 1.24 1pg6A1 LEU 99 HB3 -0.48 0.03 -0.10 -0.04 1.64 1.05 1pg6A1 LEU 99 HG -0.48 -0.02 -0.54 -0.04 1.64 0.56 1pg6A1 LEU 99 HD13 -1.18 -0.00 -0.20 -0.04 0.93 -0.49 1pg6A1 LEU 99 HD23 -0.41 0.02 -0.12 -0.04 0.89 0.34 1pg6A1 GLU 100 H 0.06 0.12 0.13 -0.55 8.60 8.36 1pg6A1 GLU 100 HA 0.07 0.13 0.70 -0.75 4.29 4.43 1pg6A1 GLU 100 HB2 0.07 -0.02 0.10 -0.04 2.09 2.21 1pg6A1 GLU 100 HB3 0.09 -0.05 0.13 -0.04 1.99 2.11 1pg6A1 GLU 100 HG2 0.06 -0.06 -0.02 -0.04 2.34 2.28 1pg6A1 GLU 100 HG3 0.07 0.11 -0.17 -0.04 2.34 2.30 1pg6A1 LEU 101 H 0.07 0.75 0.46 -0.55 8.37 9.11 1pg6A1 LEU 101 HA 0.11 0.28 0.94 -0.75 4.35 4.93 1pg6A1 LEU 101 HB2 0.06 -0.10 -0.07 -0.04 1.64 1.49 1pg6A1 LEU 101 HB3 0.06 0.12 -0.03 -0.04 1.64 1.75 1pg6A1 LEU 101 HG 0.07 0.01 -0.18 -0.04 1.64 1.50 1pg6A1 LEU 101 HD13 0.06 -0.02 -0.26 -0.04 0.93 0.67 1pg6A1 LEU 101 HD23 0.20 -0.01 -0.22 -0.04 0.89 0.81 1pg6A1 GLY 102 H 0.03 0.61 0.13 -0.55 8.43 8.66 1pg6A1 GLY 102 HA2 0.02 0.09 0.30 -0.51 4.01 3.91 1pg6A1 GLY 102 HA3 0.03 -0.02 0.58 -0.51 4.01 4.10 1pg6A1 GLU 103 H 0.02 0.14 0.10 -0.55 8.60 8.32 1pg6A1 GLU 103 HA -0.00 0.09 0.44 -0.75 4.29 4.07 1pg6A1 GLU 103 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 1pg6A1 GLU 103 HB3 0.00 0.01 0.09 -0.04 1.99 2.06 1pg6A1 GLU 103 HG2 0.01 0.03 0.05 -0.04 2.34 2.38 1pg6A1 GLU 103 HG3 0.02 -0.02 0.08 -0.04 2.34 2.38 1pg6A1 LYS 104 H 0.00 0.04 -0.24 -0.55 8.42 7.66 1pg6A1 LYS 104 HA -0.11 0.17 0.95 -0.75 4.32 4.58 1pg6A1 LYS 104 HB2 0.02 0.07 0.06 -0.04 1.87 1.99 1pg6A1 LYS 104 HB3 -0.23 0.02 0.05 -0.04 1.79 1.59 1pg6A1 LYS 104 HG2 -0.04 0.05 -0.04 -0.04 1.46 1.39 1pg6A1 LYS 104 HG3 0.00 -0.10 -0.23 -0.04 1.46 1.09 1pg6A1 LYS 104 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.65 1pg6A1 LYS 104 HD3 0.08 0.02 -0.02 -0.04 1.68 1.73 1pg6A1 LYS 104 HE2 0.14 -0.01 -0.01 -0.04 2.99 3.07 1pg6A1 LYS 104 HE3 0.01 0.04 0.00 -0.04 2.99 3.01 1pg6A1 GLN 105 H -0.28 0.16 0.26 -0.55 8.47 8.05 1pg6A1 GLN 105 HA -0.05 0.18 0.73 -0.75 4.36 4.47 1pg6A1 GLN 105 HB2 -0.10 -0.07 0.02 -0.04 2.15 1.95 1pg6A1 GLN 105 HB3 -0.06 0.16 0.08 -0.04 2.02 2.16 1pg6A1 GLN 105 HG2 -0.04 -0.03 -0.41 -0.04 2.40 1.88 1pg6A1 GLN 105 HG3 -0.03 0.07 -0.05 -0.04 2.39 2.34 1pg6A1 GLN 105 HE21 0.02 0.40 -0.01 -0.04 6.97 7.34 1pg6A1 GLN 105 HE22 0.00 0.25 -0.01 -0.04 7.69 7.89 1pg6A1 TYR 106 H 0.03 0.25 0.21 -0.55 8.29 8.22 1pg6A1 TYR 106 HA -0.16 0.14 1.03 -0.75 4.56 4.82 1pg6A1 TYR 106 HB2 -0.12 -0.00 -0.10 -0.04 3.06 2.79 1pg6A1 TYR 106 HB3 -0.17 0.09 0.00 -0.04 2.98 2.86 1pg6A1 TYR 106 HD2 0.01 -0.00 -0.38 -0.04 7.15 6.73 1pg6A1 TYR 106 HE2 0.11 0.06 -0.21 -0.04 6.85 6.77 1pg6A1 ARG 107 H -0.57 0.61 0.36 -0.55 8.46 8.31 1pg6A1 ARG 107 HA -0.38 0.25 0.91 -0.75 4.34 4.36 1pg6A1 ARG 107 HB2 -2.32 -0.06 0.01 -0.04 1.90 -0.50 1pg6A1 ARG 107 HB3 -0.91 0.05 0.04 -0.04 1.80 0.93 1pg6A1 ARG 107 HG2 -0.24 0.09 -0.08 -0.04 1.67 1.41 1pg6A1 ARG 107 HG3 -0.39 -0.09 -0.18 -0.04 1.67 0.98 1pg6A1 ARG 107 HD2 -0.18 -0.06 -0.09 -0.04 3.22 2.85 1pg6A1 ARG 107 HD3 -0.00 0.05 -0.06 -0.04 3.22 3.17 1pg6A1 LEU 108 H -0.32 0.34 0.25 -0.55 8.37 8.09 1pg6A1 LEU 108 HA -0.19 0.16 1.02 -0.75 4.35 4.58 1pg6A1 LEU 108 HB2 -0.05 0.01 -0.03 -0.04 1.64 1.53 1pg6A1 LEU 108 HB3 -0.01 0.12 0.08 -0.04 1.64 1.79 1pg6A1 LEU 108 HG -0.11 -0.01 -0.34 -0.04 1.64 1.14 1pg6A1 LEU 108 HD13 -0.09 -0.04 -0.24 -0.04 0.93 0.52 1pg6A1 LEU 108 HD23 0.02 -0.01 -0.21 -0.04 0.89 0.66 1pg6A1 ASN 109 H 0.18 0.46 0.20 -0.55 8.53 8.82 1pg6A1 ASN 109 HA 0.18 0.12 0.65 -0.75 4.76 4.95 1pg6A1 ASN 109 HB2 0.21 0.21 0.19 -0.04 2.88 3.45 1pg6A1 ASN 109 HB3 0.14 0.03 0.10 -0.04 2.79 3.01 1pg6A1 ASN 109 HD21 0.19 -0.18 -0.01 -0.04 7.03 6.99 1pg6A1 ASN 109 HD22 0.27 0.49 0.07 -0.04 7.74 8.53 1pg6A1 ASP 110 H 0.11 0.13 0.24 -0.55 8.40 8.33 1pg6A1 ASP 110 HA 0.04 0.05 0.47 -0.75 4.63 4.43 1pg6A1 ASP 110 HB2 0.05 -0.07 0.22 -0.04 2.71 2.87 1pg6A1 ASP 110 HB3 -0.02 0.01 0.01 -0.04 2.70 2.67 1pg6A1 GLY 111 H 0.01 0.15 0.20 -0.55 8.43 8.25 1pg6A1 GLY 111 HA2 -0.01 0.03 0.37 -0.51 4.01 3.90 1pg6A1 GLY 111 HA3 -0.01 0.12 0.64 -0.51 4.01 4.26 1pg6A1 ALA 112 H 0.05 0.47 -0.30 -0.55 8.40 8.08 1pg6A1 ALA 112 HA 0.02 0.29 0.67 -0.75 4.34 4.57 1pg6A1 ALA 112 HB3 0.06 -0.02 0.12 -0.04 1.41 1.52 1pg6A1 PHE 113 H 0.13 0.01 -0.13 -0.55 8.34 7.80 1pg6A1 PHE 113 HA -0.10 0.08 0.62 -0.75 4.62 4.47 1pg6A1 PHE 113 HB2 -0.12 0.03 -0.03 -0.04 3.15 3.00 1pg6A1 PHE 113 HB3 -0.10 -0.04 -0.00 -0.04 3.06 2.89 1pg6A1 PHE 113 HD2 -0.12 -0.00 -0.21 -0.04 7.28 6.90 1pg6A1 PHE 113 HE2 -0.11 0.01 -0.52 -0.04 7.38 6.72 1pg6A1 PHE 113 HZ -0.05 0.00 -0.45 -0.04 7.32 6.78 1pg6A1 LEU 114 H -0.72 0.41 0.36 -0.55 8.37 7.87 1pg6A1 LEU 114 HA -0.40 0.16 0.95 -0.75 4.35 4.31 1pg6A1 LEU 114 HB2 -0.22 0.01 -0.22 -0.04 1.64 1.17 1pg6A1 LEU 114 HB3 -0.32 0.06 -0.14 -0.04 1.64 1.20 1pg6A1 LEU 114 HG -0.25 -0.02 -0.36 -0.04 1.64 0.96 1pg6A1 LEU 114 HD13 -0.16 -0.03 -0.09 -0.04 0.93 0.62 1pg6A1 LEU 114 HD23 -0.14 -0.01 -0.23 -0.04 0.89 0.48 1pg6A1 ALA 115 H -0.73 0.42 0.37 -0.55 8.40 7.92 1pg6A1 ALA 115 HA -0.41 0.34 0.69 -0.75 4.34 4.20 1pg6A1 ALA 115 HB3 -0.20 -0.00 -0.08 -0.04 1.41 1.08 1pg6A1 LEU 116 H 0.15 0.59 0.28 -0.55 8.37 8.83 1pg6A1 LEU 116 HA 0.09 0.20 0.91 -0.75 4.35 4.79 1pg6A1 LEU 116 HB2 0.44 0.01 -0.24 -0.04 1.64 1.81 1pg6A1 LEU 116 HB3 0.34 -0.03 -0.05 -0.04 1.64 1.85 1pg6A1 LEU 116 HG 0.17 0.22 -0.23 -0.04 1.64 1.77 1pg6A1 LEU 116 HD13 0.08 0.00 -0.05 -0.04 0.93 0.92 1pg6A1 LEU 116 HD23 -0.11 0.01 -0.28 -0.04 0.89 0.47 1pg6A1 ASP 117 H 0.08 0.39 0.29 -0.55 8.40 8.63 1pg6A1 ASP 117 HA 0.08 0.11 0.61 -0.75 4.63 4.68 1pg6A1 ASP 117 HB2 0.08 -0.06 0.36 -0.04 2.71 3.05 1pg6A1 ASP 117 HB3 0.08 -0.06 0.19 -0.04 2.70 2.87 1pg6A1 GLY 118 H 0.04 0.50 0.39 -0.55 8.43 8.81 1pg6A1 GLY 118 HA2 0.04 0.10 0.37 -0.51 4.01 4.01 1pg6A1 GLY 118 HA3 -0.05 0.01 0.24 -0.51 4.01 3.71 1pg6A1 SER 119 H 0.08 -0.08 -0.29 -0.55 8.46 7.63 1pg6A1 SER 119 HA 0.06 0.08 0.54 -0.75 4.49 4.42 1pg6A1 SER 119 HB2 0.04 -0.05 0.12 -0.04 3.95 4.02 1pg6A1 SER 119 HB3 0.04 -0.03 0.11 -0.04 3.93 4.02 1pg6A1 ALA 120 H 0.15 0.26 -0.33 -0.55 8.40 7.93 1pg6A1 ALA 120 HA 0.06 0.01 0.77 -0.75 4.34 4.43 1pg6A1 ALA 120 HB3 0.08 0.02 -0.05 -0.04 1.41 1.42 1pg6A1 GLN 121 H 0.02 0.66 0.34 -0.55 8.47 8.94 1pg6A1 GLN 121 HA -0.08 0.19 0.81 -0.75 4.36 4.53 1pg6A1 GLN 121 HB2 -0.01 -0.02 -0.20 -0.04 2.15 1.88 1pg6A1 GLN 121 HB3 -0.04 -0.07 -0.09 -0.04 2.02 1.77 1pg6A1 GLN 121 HG2 -0.08 -0.05 -0.05 -0.04 2.40 2.18 1pg6A1 GLN 121 HG3 -0.19 0.00 0.12 -0.04 2.39 2.28 1pg6A1 GLN 121 HE21 -0.03 -0.04 0.00 -0.04 6.97 6.86 1pg6A1 GLN 121 HE22 -0.12 0.06 0.02 -0.04 7.69 7.61 1pg6A1 TYR 122 H -0.35 0.28 0.19 -0.55 8.29 7.86 1pg6A1 TYR 122 HA -0.13 0.31 0.80 -0.75 4.56 4.79 1pg6A1 TYR 122 HB2 -0.23 0.11 -0.01 -0.04 3.06 2.89 1pg6A1 TYR 122 HB3 -0.30 -0.08 -0.32 -0.04 2.98 2.24 1pg6A1 TYR 122 HD2 -0.48 0.06 -0.24 -0.04 7.15 6.45 1pg6A1 TYR 122 HE2 -0.32 0.01 -0.10 -0.04 6.85 6.40 1pg6A1 LYS 123 H 0.05 0.70 0.22 -0.55 8.42 8.84 1pg6A1 LYS 123 HA -0.18 0.28 0.68 -0.75 4.32 4.35 1pg6A1 LYS 123 HB2 -0.08 -0.06 -0.13 -0.04 1.87 1.56 1pg6A1 LYS 123 HB3 -0.01 0.01 0.10 -0.04 1.79 1.84 1pg6A1 LYS 123 HG2 0.02 0.07 0.14 -0.04 1.46 1.64 1pg6A1 LYS 123 HG3 -0.05 0.07 0.14 -0.04 1.46 1.59 1pg6A1 LYS 123 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.56 1pg6A1 LYS 123 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.60 1pg6A1 LYS 123 HE2 -0.01 0.05 0.00 -0.04 2.99 2.99 1pg6A1 LYS 123 HE3 0.00 -0.10 -0.00 -0.04 2.99 2.86 1pg6A1 GLU 125 HA 0.06 -0.11 0.32 -0.75 4.29 3.80 1pg6A1 GLU 125 HB2 0.06 0.00 -0.04 -0.04 2.09 2.07 1pg6A1 GLU 125 HB3 0.08 0.02 0.09 -0.04 1.99 2.14 1pg6A1 GLU 125 HG2 -0.01 0.06 -0.51 -0.04 2.34 1.84 1pg6A1 GLU 125 HG3 0.01 -0.03 -0.03 -0.04 2.34 2.25 1pg6A1 ARG 126 H -0.23 0.08 0.13 -0.55 8.46 7.89 1pg6A1 ARG 126 HA -1.05 0.18 0.72 -0.75 4.34 3.44 1pg6A1 ARG 126 HB2 -1.28 0.03 0.08 -0.04 1.90 0.69 1pg6A1 ARG 126 HB3 -0.32 -0.05 0.14 -0.04 1.80 1.53 1pg6A1 ARG 126 HG2 -0.21 -0.01 -0.13 -0.04 1.67 1.27 1pg6A1 ARG 126 HG3 -0.44 0.02 0.10 -0.04 1.67 1.31 1pg6A1 ARG 126 HD2 -0.05 -0.10 -0.02 -0.04 3.22 3.02 1pg6A1 ARG 126 HD3 -0.15 0.05 -0.03 -0.04 3.22 3.05 1pg6A1 GLN 127 H -0.19 0.57 0.41 -0.55 8.47 8.72 1pg6A1 GLN 127 HA -0.02 0.09 0.55 -0.75 4.36 4.22 1pg6A1 GLN 127 HB2 0.00 -0.11 0.11 -0.04 2.15 2.12 1pg6A1 GLN 127 HB3 0.04 0.03 0.04 -0.04 2.02 2.08 1pg6A1 GLN 127 HG2 0.06 0.15 -0.00 -0.04 2.40 2.56 1pg6A1 GLN 127 HG3 0.15 -0.08 -0.05 -0.04 2.39 2.36 1pg6A1 GLN 127 HE21 0.19 0.01 -0.13 -0.04 6.97 7.00 1pg6A1 GLN 127 HE22 0.06 0.34 -0.07 -0.04 7.69 7.98 1pg6A1 ASN 128 H -0.03 0.15 0.15 -0.55 8.53 8.26 1pg6A1 ASN 128 HA -0.04 0.06 0.42 -0.75 4.76 4.45 1pg6A1 ASN 128 HB2 -0.03 0.01 0.19 -0.04 2.88 3.01 1pg6A1 ASN 128 HB3 -0.02 0.05 0.26 -0.04 2.79 3.03 1pg6A1 ASN 128 HD21 -0.02 -0.06 0.01 -0.04 7.03 6.92 1pg6A1 ASN 128 HD22 -0.02 0.03 0.05 -0.04 7.74 7.76 1pg6A1 ILE 129 H -0.03 0.72 0.00 -0.55 8.25 8.39 1pg6A1 ILE 129 HA -0.01 -0.03 0.36 -0.75 4.18 3.76 1pg6A1 ILE 129 HB -0.01 0.01 -0.19 -0.04 1.89 1.65 1pg6A1 ILE 129 HG12 -0.01 0.01 0.04 -0.04 1.49 1.49 1pg6A1 ILE 129 HG13 -0.00 -0.29 0.18 -0.04 1.21 1.06 1pg6A1 ILE 129 HG23 -0.01 0.06 -0.11 -0.04 0.93 0.84 1pg6A1 ILE 129 HD13 -0.00 0.02 0.10 -0.04 0.88 0.95 1pg6A1 GLY 130 H 0.01 0.06 0.08 -0.55 8.43 8.03 1pg6A1 GLY 130 HA2 0.03 0.09 0.16 -0.51 4.01 3.79 1pg6A1 GLY 130 HA3 0.03 -0.01 0.21 -0.51 4.01 3.72 1pg6A1 GLY 138 HA2 0.04 -0.01 0.20 -0.51 4.01 3.73 1pg6A1 GLY 138 HA3 0.05 -0.16 0.24 -0.51 4.01 3.64 1pg6A1 GLY 139 H 0.08 -0.03 0.13 -0.55 8.43 8.07 1pg6A1 GLY 139 HA2 0.09 -0.09 0.61 -0.51 4.01 4.11 1pg6A1 GLY 139 HA3 0.27 0.16 0.45 -0.51 4.01 4.37 1pg6A1 LEU 140 H 0.02 0.15 0.31 -0.55 8.37 8.30 1pg6A1 LEU 140 HA 0.16 0.18 0.91 -0.75 4.35 4.85 1pg6A1 LEU 140 HB2 0.05 -0.09 0.04 -0.04 1.64 1.60 1pg6A1 LEU 140 HB3 0.03 -0.04 0.21 -0.04 1.64 1.80 1pg6A1 LEU 140 HG 0.10 0.10 -0.09 -0.04 1.64 1.71 1pg6A1 LEU 140 HD13 0.07 0.01 0.00 -0.04 0.93 0.97 1pg6A1 LEU 140 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 1pg6A1 PHE 141 H 0.32 0.17 0.18 -0.55 8.34 8.46 1pg6A1 PHE 141 HA 0.07 0.32 1.15 -0.75 4.62 5.41 1pg6A1 PHE 141 HB2 0.04 -0.08 0.02 -0.04 3.15 3.09 1pg6A1 PHE 141 HB3 0.05 0.18 -0.13 -0.04 3.06 3.12 1pg6A1 PHE 141 HD2 0.05 0.06 -0.34 -0.04 7.28 7.01 1pg6A1 PHE 141 HE2 0.04 0.03 -0.07 -0.04 7.38 7.34 1pg6A1 PHE 141 HZ 0.04 -0.03 -0.05 -0.04 7.32 7.24 1pg6A1 VAL 142 H 0.14 0.82 0.27 -0.55 8.24 8.92 1pg6A1 VAL 142 HA 0.11 0.26 0.87 -0.75 4.13 4.62 1pg6A1 VAL 142 HB 0.16 0.08 0.11 -0.04 2.12 2.43 1pg6A1 VAL 142 HG13 -0.08 0.01 -0.01 -0.04 0.97 0.85 1pg6A1 VAL 142 HG23 0.29 -0.05 -0.19 -0.04 0.95 0.96 1pg6A1 THR 144 HA -0.12 -0.03 0.53 -0.75 4.39 4.02 1pg6A1 THR 144 HB -0.01 0.01 0.12 -0.04 4.32 4.41 1pg6A1 THR 144 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 1pg6A1 THR 145 H -0.04 0.40 0.35 -0.55 8.28 8.43 1pg6A1 THR 145 HA 0.01 0.30 0.90 -0.75 4.39 4.85 1pg6A1 THR 145 HB 0.03 0.03 0.13 -0.04 4.32 4.47 1pg6A1 THR 145 HG23 0.01 0.02 -0.01 -0.04 1.22 1.21 1pg6A1 GLU 146 H 0.01 0.56 0.36 -0.55 8.60 8.98 1pg6A1 GLU 146 HA -0.00 0.04 0.57 -0.75 4.29 4.14 1pg6A1 GLU 146 HB2 -0.01 0.14 -0.23 -0.04 2.09 1.95 1pg6A1 GLU 146 HB3 -0.02 -0.01 -0.14 -0.04 1.99 1.78 1pg6A1 GLU 146 HG2 -0.00 -0.03 -0.06 -0.04 2.34 2.20 1pg6A1 GLU 146 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.34 1pg6A1 GLY 147 H 0.01 0.10 0.13 -0.55 8.43 8.12 1pg6A1 GLY 147 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 1pg6A1 GLY 147 HA3 0.03 0.21 0.70 -0.51 4.01 4.44 1pg6A1 LEU 148 H 0.03 0.22 0.14 -0.55 8.37 8.21 1pg6A1 LEU 148 HA 0.04 0.31 0.74 -0.75 4.35 4.68 1pg6A1 LEU 148 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1pg6A1 LEU 148 HB3 0.04 -0.00 0.10 -0.04 1.64 1.73 1pg6A1 LEU 148 HG 0.02 -0.05 -0.02 -0.04 1.64 1.55 1pg6A1 LEU 148 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1pg6A1 LEU 148 HD23 0.02 0.02 -0.02 -0.04 0.89 0.88 1pg6A1 GLY 149 H 0.05 0.34 0.31 -0.55 8.43 8.59 1pg6A1 GLY 149 HA2 0.06 0.01 0.35 -0.51 4.01 3.93 1pg6A1 GLY 149 HA3 0.06 0.17 0.86 -0.51 4.01 4.59 1pg6A1 THR 150 H 0.06 0.13 0.26 -0.55 8.28 8.18 1pg6A1 THR 150 HA 0.02 0.28 1.15 -0.75 4.39 5.09 1pg6A1 THR 150 HB 0.00 -0.02 0.06 -0.04 4.32 4.32 1pg6A1 THR 150 HG23 -0.26 0.01 -0.24 -0.04 1.22 0.69 1pg6A1 LEU 151 H -0.07 0.70 0.35 -0.55 8.37 8.80 1pg6A1 LEU 151 HA -0.03 0.25 1.02 -0.75 4.35 4.83 1pg6A1 LEU 151 HB2 0.01 0.02 -0.00 -0.04 1.64 1.63 1pg6A1 LEU 151 HB3 -0.08 0.00 0.12 -0.04 1.64 1.64 1pg6A1 LEU 151 HG -0.14 -0.04 -0.50 -0.04 1.64 0.92 1pg6A1 LEU 151 HD13 0.11 0.06 -0.03 -0.04 0.93 1.03 1pg6A1 LEU 151 HD23 -0.12 -0.02 -0.17 -0.04 0.89 0.55 1pg6A1 LEU 152 H -0.20 0.81 0.32 -0.55 8.37 8.75 1pg6A1 LEU 152 HA -0.28 0.25 1.05 -0.75 4.35 4.61 1pg6A1 LEU 152 HB2 -0.31 -0.11 0.14 -0.04 1.64 1.32 1pg6A1 LEU 152 HB3 -0.27 0.06 -0.06 -0.04 1.64 1.32 1pg6A1 LEU 152 HG -0.39 -0.02 -0.29 -0.04 1.64 0.90 1pg6A1 LEU 152 HD13 -0.30 0.01 -0.18 -0.04 0.93 0.41 1pg6A1 LEU 152 HD23 -0.76 0.01 -0.18 -0.04 0.89 -0.08 1pg6A1 ALA 153 H -0.23 0.63 0.32 -0.55 8.40 8.58 1pg6A1 ALA 153 HA -0.15 0.27 1.00 -0.75 4.34 4.71 1pg6A1 ALA 153 HB3 -0.17 -0.02 -0.04 -0.04 1.41 1.15 1pg6A1 ASN 154 H -0.07 0.76 0.30 -0.55 8.53 8.98 1pg6A1 ASN 154 HA -0.05 0.23 1.08 -0.75 4.76 5.27 1pg6A1 ASN 154 HB2 -0.03 0.08 0.05 -0.04 2.88 2.94 1pg6A1 ASN 154 HB3 -0.09 -0.10 -0.19 -0.04 2.79 2.37 1pg6A1 ASN 154 HD21 -0.04 0.31 -0.20 -0.04 7.03 7.07 1pg6A1 ASN 154 HD22 -0.11 -0.10 -0.57 -0.04 7.74 6.92 1pg6A1 SER 155 H 0.02 0.51 0.26 -0.55 8.46 8.70 1pg6A1 SER 155 HA 0.07 0.22 0.91 -0.75 4.49 4.94 1pg6A1 SER 155 HB2 0.06 -0.00 -0.24 -0.04 3.95 3.73 1pg6A1 SER 155 HB3 0.04 -0.04 -0.25 -0.04 3.93 3.64 1pg6A1 PHE 156 H 0.18 0.20 0.05 -0.55 8.34 8.21 1pg6A1 PHE 156 HA -0.01 0.31 0.62 -0.75 4.62 4.78 1pg6A1 PHE 156 HB2 -0.02 0.03 -0.01 -0.04 3.15 3.11 1pg6A1 PHE 156 HB3 -0.02 0.01 0.12 -0.04 3.06 3.12 1pg6A1 PHE 156 HD2 -0.05 0.09 -0.16 -0.04 7.28 7.12 1pg6A1 PHE 156 HE2 -0.13 -0.00 -0.19 -0.04 7.38 7.02 1pg6A1 PHE 156 HZ -0.73 -0.01 -0.05 -0.04 7.32 6.49 1pg6A1 GLY 157 H -0.03 0.66 0.28 -0.55 8.43 8.80 1pg6A1 GLY 157 HA2 -0.20 0.05 0.27 -0.51 4.01 3.61 1pg6A1 GLY 157 HA3 -0.23 0.02 0.74 -0.51 4.01 4.04 1pg6A1 SER 158 H -0.05 0.08 0.16 -0.55 8.46 8.10 1pg6A1 SER 158 HA -0.01 0.18 0.69 -0.75 4.49 4.60 1pg6A1 SER 158 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.91 1pg6A1 SER 158 HB3 -0.01 0.08 0.04 -0.04 3.93 3.99 1pg6A1 ILE 159 H 0.01 0.15 0.14 -0.55 8.25 8.01 1pg6A1 ILE 159 HA 0.06 0.41 0.98 -0.75 4.18 4.88 1pg6A1 ILE 159 HB 0.05 -0.04 0.03 -0.04 1.89 1.89 1pg6A1 ILE 159 HG12 0.06 0.08 -0.23 -0.04 1.49 1.36 1pg6A1 ILE 159 HG13 0.03 -0.07 -0.19 -0.04 1.21 0.94 1pg6A1 ILE 159 HG23 0.17 -0.01 -0.27 -0.04 0.93 0.78 1pg6A1 ILE 159 HD13 -0.01 0.01 -0.30 -0.04 0.88 0.54 1pg6A1 LYS 160 H 0.06 0.67 0.32 -0.55 8.42 8.92 1pg6A1 LYS 160 HA 0.02 0.13 0.88 -0.75 4.32 4.59 1pg6A1 LYS 160 HB2 0.00 0.01 -0.12 -0.04 1.87 1.73 1pg6A1 LYS 160 HB3 0.00 -0.01 0.03 -0.04 1.79 1.77 1pg6A1 LYS 160 HG2 -0.03 0.04 -0.31 -0.04 1.46 1.11 1pg6A1 LYS 160 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 1pg6A1 LYS 160 HD2 -0.02 -0.01 -0.06 -0.04 1.69 1.56 1pg6A1 LYS 160 HD3 -0.02 -0.01 -0.10 -0.04 1.68 1.51 1pg6A1 LYS 160 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.90 1pg6A1 LYS 160 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.86 1pg6A1 LYS 161 H -0.02 0.17 0.15 -0.55 8.42 8.17 1pg6A1 LYS 161 HA -0.33 0.21 0.94 -0.75 4.32 4.39 1pg6A1 LYS 161 HB2 0.00 0.01 0.00 -0.04 1.87 1.84 1pg6A1 LYS 161 HB3 -0.05 -0.02 0.14 -0.04 1.79 1.82 1pg6A1 LYS 161 HG2 -0.21 -0.01 -0.33 -0.04 1.46 0.87 1pg6A1 LYS 161 HG3 -0.68 -0.00 -0.07 -0.04 1.46 0.67 1pg6A1 LYS 161 HD2 0.12 0.02 -0.05 -0.04 1.69 1.73 1pg6A1 LYS 161 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1pg6A1 LYS 161 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.78 1pg6A1 LYS 161 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 1pg6A1 ILE 162 H -0.27 0.71 0.39 -0.55 8.25 8.53 1pg6A1 ILE 162 HA -0.09 0.15 0.94 -0.75 4.18 4.43 1pg6A1 ILE 162 HB -0.14 0.01 0.10 -0.04 1.89 1.82 1pg6A1 ILE 162 HG12 -0.06 0.02 -0.15 -0.04 1.49 1.26 1pg6A1 ILE 162 HG13 -0.08 -0.00 -0.33 -0.04 1.21 0.76 1pg6A1 ILE 162 HG23 -0.07 -0.00 -0.17 -0.04 0.93 0.65 1pg6A1 ILE 162 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 1pg6A1 THR 163 H -0.06 0.21 0.15 -0.55 8.28 8.02 1pg6A1 THR 163 HA -0.07 0.25 1.11 -0.75 4.39 4.93 1pg6A1 THR 163 HB -0.03 -0.02 0.10 -0.04 4.32 4.33 1pg6A1 THR 163 HG23 0.00 -0.01 -0.19 -0.04 1.22 0.98 1pg6A1 LEU 164 H -0.04 0.70 0.32 -0.55 8.37 8.80 1pg6A1 LEU 164 HA -0.05 0.10 0.82 -0.75 4.35 4.46 1pg6A1 LEU 164 HB2 -0.04 0.05 0.01 -0.04 1.64 1.62 1pg6A1 LEU 164 HB3 -0.07 0.17 -0.04 -0.04 1.64 1.67 1pg6A1 LEU 164 HG -0.06 -0.01 -0.23 -0.04 1.64 1.30 1pg6A1 LEU 164 HD13 0.03 0.03 -0.31 -0.04 0.93 0.65 1pg6A1 LEU 164 HD23 -0.03 -0.00 -0.15 -0.04 0.89 0.67 1pg6A1 ASP 165 H -0.09 0.12 0.13 -0.55 8.40 8.02 1pg6A1 ASP 165 HA -0.09 0.20 0.95 -0.75 4.63 4.94 1pg6A1 ASP 165 HB2 -0.01 0.03 -0.03 -0.04 2.71 2.65 1pg6A1 ASP 165 HB3 -0.04 -0.01 0.14 -0.04 2.70 2.75 1pg6A1 GLY 166 H -0.39 0.53 -0.15 -0.55 8.43 7.88 1pg6A1 GLY 166 HA2 -0.59 -0.08 0.16 -0.51 4.01 2.99 1pg6A1 GLY 166 HA3 -0.33 0.19 0.88 -0.51 4.01 4.24 1pg6A1 GLY 167 H -0.12 -0.08 -0.06 -0.55 8.43 7.63 1pg6A1 GLY 167 HA2 -0.03 0.14 0.52 -0.51 4.01 4.13 1pg6A1 GLY 167 HA3 -0.04 0.01 0.37 -0.51 4.01 3.85 1pg6A1 THR 168 H -0.00 0.18 0.11 -0.55 8.28 8.02 1pg6A1 THR 168 HA 0.04 0.43 0.96 -0.75 4.39 5.06 1pg6A1 THR 168 HB 0.01 -0.03 -0.06 -0.04 4.32 4.20 1pg6A1 THR 168 HG23 0.01 -0.02 0.04 -0.04 1.22 1.20 1pg6A1 THR 170 HA -0.03 0.10 0.44 -0.75 4.39 4.14 1pg6A1 THR 170 HB 0.00 -0.02 0.04 -0.04 4.32 4.30 1pg6A1 THR 170 HG23 -0.05 -0.02 -0.31 -0.04 1.22 0.80 1pg6A1 ILE 171 H -0.03 0.57 0.25 -0.55 8.25 8.49 1pg6A1 ILE 171 HA 0.02 0.17 0.94 -0.75 4.18 4.55 1pg6A1 ILE 171 HB 0.16 -0.02 -0.06 -0.04 1.89 1.93 1pg6A1 ILE 171 HG12 0.04 0.06 -0.19 -0.04 1.49 1.37 1pg6A1 ILE 171 HG13 0.13 -0.03 -0.47 -0.04 1.21 0.81 1pg6A1 ILE 171 HG23 0.06 0.05 -0.09 -0.04 0.93 0.91 1pg6A1 ILE 171 HD13 0.07 -0.01 -0.15 -0.04 0.88 0.75 1pg6A1 ASP 172 H 0.03 0.18 0.12 -0.55 8.40 8.18 1pg6A1 ASP 172 HA 0.01 0.12 0.46 -0.75 4.63 4.47 1pg6A1 ASP 172 HB2 0.07 0.08 0.14 -0.04 2.71 2.95 1pg6A1 ASP 172 HB3 0.19 0.01 0.16 -0.04 2.70 3.02 1pg6A1 ASN 173 H -0.01 0.56 0.42 -0.55 8.53 8.95 1pg6A1 ASN 173 HA 0.02 0.10 0.34 -0.75 4.76 4.46 1pg6A1 ASN 173 HB2 -0.06 -0.01 -0.16 -0.04 2.88 2.61 1pg6A1 ASN 173 HB3 0.01 -0.01 -0.04 -0.04 2.79 2.71 1pg6A1 ASN 173 HD21 0.11 0.04 -0.06 -0.04 7.03 7.08 1pg6A1 ASN 173 HD22 0.06 -0.04 -0.11 -0.04 7.74 7.61 1pg6A1 ALA 174 H 0.05 0.05 -0.31 -0.55 8.40 7.65 1pg6A1 ALA 174 HA 0.02 0.13 0.46 -0.75 4.34 4.20 1pg6A1 ALA 174 HB3 -0.02 -0.04 0.08 -0.04 1.41 1.39 1pg6A1 HIS 175 H 0.15 0.40 -0.46 -0.55 8.41 7.96 1pg6A1 HIS 175 HA 0.08 0.26 0.85 -0.75 4.63 5.07 1pg6A1 HIS 175 HB2 0.04 0.06 0.06 -0.04 3.26 3.39 1pg6A1 HIS 175 HB3 0.04 0.00 0.20 -0.04 3.20 3.40 1pg6A1 HIS 175 HD2 0.03 -0.11 -0.08 -0.04 6.97 6.77 1pg6A1 HIS 175 HE1 0.00 0.01 -0.45 -0.04 7.75 7.27 1pg6A1 VAL 176 H 0.13 0.40 -0.27 -0.55 8.24 7.95 1pg6A1 VAL 176 HA 0.17 0.10 0.84 -0.75 4.13 4.49 1pg6A1 VAL 176 HB 0.14 0.10 0.13 -0.04 2.12 2.46 1pg6A1 VAL 176 HG13 0.25 -0.01 -0.28 -0.04 0.97 0.88 1pg6A1 VAL 176 HG23 0.15 0.01 -0.17 -0.04 0.95 0.90 1pg6A1 VAL 177 H 0.21 0.70 0.40 -0.55 8.24 9.00 1pg6A1 VAL 177 HA 0.15 0.15 0.71 -0.75 4.13 4.40 1pg6A1 VAL 177 HB 0.18 -0.02 0.04 -0.04 2.12 2.28 1pg6A1 VAL 177 HG13 0.03 0.01 -0.24 -0.04 0.97 0.73 1pg6A1 VAL 177 HG23 0.11 -0.01 -0.28 -0.04 0.95 0.72 1pg6A1 ALA 178 H 0.31 0.33 0.33 -0.55 8.40 8.82 1pg6A1 ALA 178 HA 0.13 0.24 0.80 -0.75 4.34 4.75 1pg6A1 ALA 178 HB3 -0.03 0.00 -0.08 -0.04 1.41 1.25 1pg6A1 TRP 179 H -0.24 0.62 0.36 -0.55 7.97 8.17 1pg6A1 TRP 179 HA 0.18 0.14 0.76 -0.75 4.62 4.95 1pg6A1 TRP 179 HB2 -0.17 0.05 0.14 -0.04 3.23 3.20 1pg6A1 TRP 179 HB3 -0.15 -0.03 -0.17 -0.04 3.23 2.84 1pg6A1 TRP 179 HD1 0.13 0.19 -0.25 -0.04 7.22 7.25 1pg6A1 TRP 179 HE1 -0.17 0.07 -0.20 -0.04 10.20 9.86 1pg6A1 TRP 179 HE3 0.10 -0.11 -0.44 -0.04 7.59 7.10 1pg6A1 TRP 179 HZ2 -1.47 0.03 -0.16 -0.04 7.44 5.79 1pg6A1 TRP 179 HZ3 0.05 0.05 -0.32 -0.04 7.13 6.87 1pg6A1 TRP 179 HH2 -0.15 0.03 -0.24 -0.04 7.19 6.80 1pg6A1 SER 180 H 0.26 0.49 0.32 -0.55 8.46 8.98 1pg6A1 SER 180 HA -0.27 0.18 0.65 -0.75 4.49 4.30 1pg6A1 SER 180 HB2 0.11 0.03 0.23 -0.04 3.95 4.28 1pg6A1 SER 180 HB3 -0.03 -0.03 0.21 -0.04 3.93 4.04 1pg6A1 ARG 181 H -0.24 0.55 0.30 -0.55 8.46 8.52 1pg6A1 ARG 181 HA -0.04 0.13 0.38 -0.75 4.34 4.05 1pg6A1 ARG 181 HB2 -0.13 -0.05 -0.24 -0.04 1.90 1.44 1pg6A1 ARG 181 HB3 -0.08 -0.07 -0.00 -0.04 1.80 1.61 1pg6A1 ARG 181 HG2 0.02 0.01 -0.05 -0.04 1.67 1.61 1pg6A1 ARG 181 HG3 -0.02 0.04 -0.02 -0.04 1.67 1.63 1pg6A1 ARG 181 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.17 1pg6A1 ARG 181 HD3 -0.04 0.09 -0.03 -0.04 3.22 3.19 1pg6A1 GLU 182 H -0.02 -0.05 -0.14 -0.55 8.60 7.85 1pg6A1 GLU 182 HA 0.06 0.08 0.42 -0.75 4.29 4.10 1pg6A1 GLU 182 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1pg6A1 GLU 182 HB3 0.01 -0.01 0.14 -0.04 1.99 2.08 1pg6A1 GLU 182 HG2 0.03 -0.13 0.06 -0.04 2.34 2.25 1pg6A1 GLU 182 HG3 0.04 0.14 0.09 -0.04 2.34 2.57 1pg6A1 LEU 183 H 0.20 0.20 -0.54 -0.55 8.37 7.68 1pg6A1 LEU 183 HA 0.18 0.03 0.50 -0.75 4.35 4.30 1pg6A1 LEU 183 HB2 0.45 0.20 -0.09 -0.04 1.64 2.15 1pg6A1 LEU 183 HB3 0.33 0.02 -0.19 -0.04 1.64 1.75 1pg6A1 LEU 183 HG 0.15 -0.01 -0.30 -0.04 1.64 1.43 1pg6A1 LEU 183 HD13 0.08 -0.03 -0.30 -0.04 0.93 0.64 1pg6A1 LEU 183 HD23 0.10 -0.04 -0.62 -0.04 0.89 0.29 1pg6A1 ASP 184 H 0.18 0.70 0.36 -0.55 8.40 9.10 1pg6A1 ASP 184 HA 0.18 0.14 0.78 -0.75 4.63 4.97 1pg6A1 ASP 184 HB2 0.09 -0.04 0.22 -0.04 2.71 2.95 1pg6A1 ASP 184 HB3 0.05 -0.01 0.04 -0.04 2.70 2.74 1pg6A1 TYR 185 H 0.12 0.26 0.18 -0.55 8.29 8.30 1pg6A1 TYR 185 HA -0.17 0.42 0.98 -0.75 4.56 5.04 1pg6A1 TYR 185 HB2 -0.56 -0.08 -0.12 -0.04 3.06 2.27 1pg6A1 TYR 185 HB3 0.21 0.03 -0.36 -0.04 2.98 2.82 1pg6A1 TYR 185 HD2 0.12 0.01 -0.17 -0.04 7.15 7.07 1pg6A1 TYR 185 HE2 0.21 0.00 -0.07 -0.04 6.85 6.95 1pg6A1 ASP 186 H -0.19 0.25 0.10 -0.55 8.40 8.01 1pg6A1 ASP 186 HA -0.26 0.11 0.66 -0.75 4.63 4.38 1pg6A1 ASP 186 HB2 -0.13 0.09 -0.16 -0.04 2.71 2.46 1pg6A1 ASP 186 HB3 -0.03 -0.05 0.05 -0.04 2.70 2.62 1pg6A1 ILE 187 H 0.01 0.19 0.10 -0.55 8.25 8.00 1pg6A1 ILE 187 HA -0.13 0.30 0.93 -0.75 4.18 4.53 1pg6A1 ILE 187 HB 0.08 -0.00 0.09 -0.04 1.89 2.01 1pg6A1 ILE 187 HG12 -0.06 -0.00 -0.11 -0.04 1.49 1.27 1pg6A1 ILE 187 HG13 0.23 -0.07 -0.10 -0.04 1.21 1.22 1pg6A1 ILE 187 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 1pg6A1 ILE 187 HD13 0.19 0.01 -0.11 -0.04 0.88 0.93 1pg6A1 HIS 188 H -0.38 0.63 0.37 -0.55 8.41 8.49 1pg6A1 HIS 188 HA -0.02 0.23 0.66 -0.75 4.63 4.75 1pg6A1 HIS 188 HB2 -0.03 0.04 0.08 -0.04 3.26 3.31 1pg6A1 HIS 188 HB3 -0.05 0.09 -0.28 -0.04 3.20 2.92 1pg6A1 HIS 188 HD2 -0.10 0.11 -0.28 -0.04 6.97 6.67 1pg6A1 HIS 188 HE1 -0.04 -0.04 -0.18 -0.04 7.75 7.45 1pg6A1 LEU 189 H 0.11 0.29 0.18 -0.55 8.37 8.41 1pg6A1 LEU 189 HA -0.00 0.06 0.73 -0.75 4.35 4.39 1pg6A1 LEU 189 HB2 0.05 -0.10 0.09 -0.04 1.64 1.64 1pg6A1 LEU 189 HB3 0.06 0.05 0.07 -0.04 1.64 1.78 1pg6A1 LEU 189 HG 0.05 -0.08 0.01 -0.04 1.64 1.58 1pg6A1 LEU 189 HD13 0.04 0.01 -0.08 -0.04 0.93 0.86 1pg6A1 LEU 189 HD23 0.10 -0.02 -0.04 -0.04 0.89 0.89 1pg6A1 GLU 190 H 0.02 0.17 0.10 -0.55 8.60 8.34 1pg6A1 GLU 190 HA 0.13 0.18 0.59 -0.75 4.29 4.43 1pg6A1 GLU 190 HB2 0.02 0.01 0.02 -0.04 2.09 2.10 1pg6A1 GLU 190 HB3 0.04 0.00 0.02 -0.04 1.99 2.01 1pg6A1 GLU 190 HG2 0.11 0.04 -0.09 -0.04 2.34 2.35 1pg6A1 GLU 190 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.21 1pg6A1 ASN 191 H 0.04 0.15 -0.10 -0.55 8.53 8.07 1pg6A1 ASN 191 HA 0.03 0.12 0.41 -0.75 4.76 4.56 1pg6A1 ASN 191 HB2 0.02 -0.15 0.13 -0.04 2.88 2.84 1pg6A1 ASN 191 HB3 0.02 0.17 -0.07 -0.04 2.79 2.86 1pg6A1 ASN 191 HD21 0.00 0.03 -0.18 -0.04 7.03 6.84 1pg6A1 ASN 191 HD22 0.01 0.06 -0.25 -0.04 7.74 7.52 1pg6A1 GLY 192 H 0.03 0.11 0.11 -0.55 8.43 8.13 1pg6A1 GLY 192 HA2 0.07 0.05 0.38 -0.51 4.01 4.00 1pg6A1 GLY 192 HA3 0.05 0.04 0.36 -0.51 4.01 3.96 1pg6A1 PHE 193 H 0.20 0.13 0.14 -0.55 8.34 8.26 1pg6A1 PHE 193 HA 0.00 0.12 0.30 -0.75 4.62 4.29 1pg6A1 PHE 193 HB2 0.00 0.02 0.15 -0.04 3.15 3.28 1pg6A1 PHE 193 HB3 0.00 0.02 0.16 -0.04 3.06 3.20 1pg6A1 PHE 193 HD2 0.00 0.00 0.05 -0.04 7.28 7.29 1pg6A1 PHE 193 HE2 0.00 0.02 0.01 -0.04 7.38 7.37 1pg6A1 PHE 193 HZ 0.00 0.03 0.00 -0.04 7.32 7.32 1pg6A1 GLN 195 HA -0.03 -0.03 0.31 -0.75 4.36 3.85 1pg6A1 GLN 195 HB2 -0.00 -0.07 0.08 -0.04 2.15 2.12 1pg6A1 GLN 195 HB3 -0.00 0.14 -0.10 -0.04 2.02 2.01 1pg6A1 GLN 195 HG2 0.00 0.01 -0.04 -0.04 2.40 2.33 1pg6A1 GLN 195 HG3 -0.01 -0.00 -0.07 -0.04 2.39 2.26 1pg6A1 GLN 195 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 1pg6A1 GLN 195 HE22 -0.01 0.03 -0.00 -0.04 7.69 7.67 1pg6A1 SER 196 H -0.08 0.48 -1.57 -0.55 8.46 6.74 1pg6A1 SER 196 HA -0.05 -0.01 0.52 -0.75 4.49 4.19 1pg6A1 SER 196 HB2 -0.15 0.11 0.12 -0.04 3.95 3.98 1pg6A1 SER 196 HB3 -0.05 0.03 0.06 -0.04 3.93 3.93 1pg6A1 ILE 197 H -0.24 0.40 0.31 -0.55 8.25 8.16 1pg6A1 ILE 197 HA -0.21 0.06 0.42 -0.75 4.18 3.70 1pg6A1 ILE 197 HB -0.16 -0.04 -0.03 -0.04 1.89 1.62 1pg6A1 ILE 197 HG12 -0.60 0.39 0.10 -0.04 1.49 1.34 1pg6A1 ILE 197 HG13 -0.33 -0.06 -0.02 -0.04 1.21 0.76 1pg6A1 ILE 197 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.69 1pg6A1 ILE 197 HD13 -0.70 -0.02 0.00 -0.04 0.88 0.13 1pg6A1 GLY 198 H -0.08 0.11 -0.35 -0.55 8.43 7.56 1pg6A1 GLY 198 HA2 -0.04 0.08 0.45 -0.51 4.01 3.98 1pg6A1 GLY 198 HA3 -0.04 0.00 0.25 -0.51 4.01 3.71 1pg6A1 THR 199 H -0.04 0.29 -0.08 -0.55 8.28 7.90 1pg6A1 THR 199 HA -0.02 0.11 0.55 -0.75 4.39 4.28 1pg6A1 THR 199 HB -0.01 -0.02 0.05 -0.04 4.32 4.30 1pg6A1 THR 199 HG23 -0.01 0.04 0.03 -0.04 1.22 1.23 1pg6A1 GLY 200 H -0.05 0.57 -0.15 -0.55 8.43 8.27 1pg6A1 GLY 200 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 1pg6A1 GLY 200 HA3 -0.01 0.06 0.44 -0.51 4.01 3.99 1pg6A1 GLU 201 H -0.01 0.07 -0.21 -0.55 8.60 7.90 1pg6A1 GLU 201 HA 0.02 0.11 0.87 -0.75 4.29 4.54 1pg6A1 GLU 201 HB2 -0.00 -0.06 0.04 -0.04 2.09 2.02 1pg6A1 GLU 201 HB3 0.00 0.07 -0.04 -0.04 1.99 1.98 1pg6A1 GLU 201 HG2 0.00 0.12 -0.21 -0.04 2.34 2.21 1pg6A1 GLU 201 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.22 1pg6A1 GLY 202 H 0.03 0.07 0.09 -0.55 8.43 8.07 1pg6A1 GLY 202 HA2 0.03 0.15 0.63 -0.51 4.01 4.31 1pg6A1 GLY 202 HA3 0.03 -0.01 0.34 -0.51 4.01 3.86 1pg6A1 VAL 203 H 0.01 0.07 0.10 -0.55 8.24 7.88 1pg6A1 VAL 203 HA -0.05 0.07 0.38 -0.75 4.13 3.77 1pg6A1 VAL 203 HB -0.07 0.15 -0.09 -0.04 2.12 2.06 1pg6A1 VAL 203 HG13 0.01 -0.02 -0.12 -0.04 0.97 0.80 1pg6A1 VAL 203 HG23 0.00 -0.03 -0.06 -0.04 0.95 0.82 1pg6A1 VAL 204 H -0.27 0.70 0.42 -0.55 8.24 8.55 1pg6A1 VAL 204 HA -0.11 -0.04 1.01 -0.75 4.13 4.23 1pg6A1 VAL 204 HB -0.15 0.02 -0.17 -0.04 2.12 1.78 1pg6A1 VAL 204 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.71 1pg6A1 VAL 204 HG23 -0.45 0.03 -0.15 -0.04 0.95 0.34 1pg6A1 ASN 205 H -0.19 0.76 0.26 -0.55 8.53 8.82 1pg6A1 ASN 205 HA -0.34 0.24 0.86 -0.75 4.76 4.77 1pg6A1 ASN 205 HB2 -0.28 -0.04 -0.06 -0.04 2.88 2.46 1pg6A1 ASN 205 HB3 -0.52 -0.02 0.05 -0.04 2.79 2.27 1pg6A1 ASN 205 HD21 -1.25 0.03 -0.19 -0.04 7.03 5.58 1pg6A1 ASN 205 HD22 -0.52 0.01 -0.14 -0.04 7.74 7.06 1pg6A1 THR 206 H -0.27 0.66 0.21 -0.55 8.28 8.34 1pg6A1 THR 206 HA -0.19 0.13 0.98 -0.75 4.39 4.56 1pg6A1 THR 206 HB 0.01 0.02 0.14 -0.04 4.32 4.45 1pg6A1 THR 206 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1pg6A1 PHE 207 H -0.01 0.20 0.19 -0.55 8.34 8.17 1pg6A1 PHE 207 HA -0.02 0.42 0.98 -0.75 4.62 5.25 1pg6A1 PHE 207 HB2 -0.06 -0.05 -0.03 -0.04 3.15 2.97 1pg6A1 PHE 207 HB3 -0.03 0.01 -0.13 -0.04 3.06 2.87 1pg6A1 PHE 207 HD2 -0.21 0.07 -0.15 -0.04 7.28 6.94 1pg6A1 PHE 207 HE2 -1.49 0.02 -0.17 -0.04 7.38 5.70 1pg6A1 PHE 207 HZ -0.78 0.00 -0.18 -0.04 7.32 6.32 1pg6A1 ARG 208 H 0.17 0.68 0.31 -0.55 8.46 9.07 1pg6A1 ARG 208 HA 0.06 0.28 0.86 -0.75 4.34 4.79 1pg6A1 ARG 208 HB2 0.05 -0.04 0.04 -0.04 1.90 1.91 1pg6A1 ARG 208 HB3 0.03 0.01 -0.00 -0.04 1.80 1.80 1pg6A1 ARG 208 HG2 0.02 0.04 -0.17 -0.04 1.67 1.51 1pg6A1 ARG 208 HG3 0.02 -0.03 -0.66 -0.04 1.67 0.97 1pg6A1 ARG 208 HD2 0.00 -0.00 -0.14 -0.04 3.22 3.04 1pg6A1 ARG 208 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.08 1pg6A1 GLY 209 H -0.00 0.55 0.05 -0.55 8.43 8.48 1pg6A1 GLY 209 HA2 0.05 0.05 0.30 -0.51 4.01 3.90 1pg6A1 GLY 209 HA3 0.11 0.21 1.01 -0.51 4.01 4.83 1pg6A1 HIS 210 H 0.24 0.28 0.12 -0.55 8.41 8.50 1pg6A1 HIS 210 HA 0.03 0.25 0.87 -0.75 4.63 5.02 1pg6A1 HIS 210 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 1pg6A1 HIS 210 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 1pg6A1 HIS 210 HD2 0.01 0.00 -0.06 -0.04 6.97 6.88 1pg6A1 HIS 210 HE1 0.02 0.02 -0.05 -0.04 7.75 7.69 1pg6A1 GLY 211 H 0.05 0.52 0.31 -0.55 8.43 8.77 1pg6A1 GLY 211 HA2 0.06 0.01 0.35 -0.51 4.01 3.93 1pg6A1 GLY 211 HA3 0.08 0.12 0.61 -0.51 4.01 4.31 1pg6A1 GLU 212 H 0.09 0.09 0.25 -0.55 8.60 8.48 1pg6A1 GLU 212 HA -0.08 0.34 1.16 -0.75 4.29 4.95 1pg6A1 GLU 212 HB2 0.19 -0.05 0.08 -0.04 2.09 2.27 1pg6A1 GLU 212 HB3 -0.30 0.06 -0.01 -0.04 1.99 1.70 1pg6A1 GLU 212 HG2 0.06 0.03 -0.05 -0.04 2.34 2.33 1pg6A1 GLU 212 HG3 -0.04 0.05 -0.09 -0.04 2.34 2.22 1pg6A1 ILE 213 H -0.24 0.74 0.39 -0.55 8.25 8.59 1pg6A1 ILE 213 HA -0.04 0.18 1.02 -0.75 4.18 4.59 1pg6A1 ILE 213 HB -0.25 -0.05 0.09 -0.04 1.89 1.64 1pg6A1 ILE 213 HG12 -0.98 0.05 -0.16 -0.04 1.49 0.36 1pg6A1 ILE 213 HG13 -0.30 -0.09 -0.54 -0.04 1.21 0.25 1pg6A1 ILE 213 HG23 -0.34 0.01 -0.22 -0.04 0.93 0.34 1pg6A1 ILE 213 HD13 -0.46 -0.00 -0.20 -0.04 0.88 0.17 1pg6A1 TYR 214 H 0.24 0.81 0.37 -0.55 8.29 9.16 1pg6A1 TYR 214 HA 0.02 0.25 1.09 -0.75 4.56 5.16 1pg6A1 TYR 214 HB2 0.04 -0.07 0.22 -0.04 3.06 3.21 1pg6A1 TYR 214 HB3 0.02 0.04 -0.01 -0.04 2.98 2.98 1pg6A1 TYR 214 HD2 0.02 0.08 -0.19 -0.04 7.15 7.02 1pg6A1 TYR 214 HE2 0.03 -0.02 -0.15 -0.04 6.85 6.68 1pg6A1 ILE 215 H 0.06 0.58 0.38 -0.55 8.25 8.71 1pg6A1 ILE 215 HA 0.13 0.19 1.24 -0.75 4.18 4.99 1pg6A1 ILE 215 HB 0.10 0.16 0.16 -0.04 1.89 2.26 1pg6A1 ILE 215 HG12 0.00 0.06 0.06 -0.04 1.49 1.57 1pg6A1 ILE 215 HG13 0.04 -0.07 -0.16 -0.04 1.21 0.98 1pg6A1 ILE 215 HG23 0.03 -0.03 -0.19 -0.04 0.93 0.70 1pg6A1 ILE 215 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 1pg6A1 GLN 216 H 0.15 0.66 0.35 -0.55 8.47 9.09 1pg6A1 GLN 216 HA 0.07 0.32 0.89 -0.75 4.36 4.89 1pg6A1 GLN 216 HB2 0.06 0.13 -0.05 -0.04 2.15 2.24 1pg6A1 GLN 216 HB3 0.09 -0.07 -0.14 -0.04 2.02 1.85 1pg6A1 GLN 216 HG2 0.11 -0.03 0.02 -0.04 2.40 2.46 1pg6A1 GLN 216 HG3 0.06 0.10 0.07 -0.04 2.39 2.57 1pg6A1 GLN 216 HE21 0.14 -0.11 0.08 -0.04 6.97 7.03 1pg6A1 GLN 216 HE22 0.03 0.27 0.28 -0.04 7.69 8.23 1pg6A1 SER 217 H 0.02 0.31 0.23 -0.55 8.46 8.47 1pg6A1 SER 217 HA 0.10 0.16 0.66 -0.75 4.49 4.66 1pg6A1 SER 217 HB2 -0.01 -0.01 0.19 -0.04 3.95 4.08 1pg6A1 SER 217 HB3 -0.00 0.05 0.08 -0.04 3.93 4.01 1pg6A1 LEU 218 H -0.03 0.37 -0.13 -0.55 8.37 8.03 1pg6A1 LEU 218 HA -0.01 0.14 0.84 -0.75 4.35 4.57 1pg6A1 LEU 218 HB2 -0.97 0.14 -0.33 -0.04 1.64 0.45 1pg6A1 LEU 218 HB3 -0.83 -0.05 -0.11 -0.04 1.64 0.61 1pg6A1 LEU 218 HG -0.30 -0.12 -0.37 -0.04 1.64 0.81 1pg6A1 LEU 218 HD13 -0.77 0.00 -0.11 -0.04 0.93 0.02 1pg6A1 LEU 218 HD23 -0.16 0.04 0.06 -0.04 0.89 0.78 1pg6A1 ASN 219 H 0.06 0.18 0.08 -0.55 8.53 8.31 1pg6A1 ASN 219 HA -0.15 0.32 0.81 -0.75 4.76 4.99 1pg6A1 ASN 219 HB2 -0.15 0.11 -0.06 -0.04 2.88 2.74 1pg6A1 ASN 219 HB3 0.09 -0.02 0.18 -0.04 2.79 3.00 1pg6A1 ASN 219 HD21 0.05 -0.00 0.02 -0.04 7.03 7.06 1pg6A1 ASN 219 HD22 0.11 0.09 -0.01 -0.04 7.74 7.89 1pg6A1 LEU 220 H 0.15 0.37 0.15 -0.55 8.37 8.49 1pg6A1 LEU 220 HA 0.06 0.09 0.39 -0.75 4.35 4.13 1pg6A1 LEU 220 HB2 -0.11 0.11 0.13 -0.04 1.64 1.73 1pg6A1 LEU 220 HB3 -0.04 -0.00 0.10 -0.04 1.64 1.66 1pg6A1 LEU 220 HG -0.12 -0.04 -0.06 -0.04 1.64 1.38 1pg6A1 LEU 220 HD13 -0.70 0.00 0.03 -0.04 0.93 0.22 1pg6A1 LEU 220 HD23 -0.16 0.03 -0.02 -0.04 0.89 0.71 1pg6A1 GLU 221 H 0.04 0.12 -0.08 -0.55 8.60 8.14 1pg6A1 GLU 221 HA 0.02 0.13 0.44 -0.75 4.29 4.13 1pg6A1 GLU 221 HB2 0.02 0.05 0.09 -0.04 2.09 2.21 1pg6A1 GLU 221 HB3 0.04 -0.04 0.06 -0.04 1.99 2.00 1pg6A1 GLU 221 HG2 0.03 0.03 -0.19 -0.04 2.34 2.17 1pg6A1 GLU 221 HG3 0.02 0.02 0.03 -0.04 2.34 2.38 1pg6A1 GLN 222 H 0.09 0.05 -0.25 -0.55 8.47 7.82 1pg6A1 GLN 222 HA 0.06 0.10 0.44 -0.75 4.36 4.21 1pg6A1 GLN 222 HB2 0.14 0.05 0.14 -0.04 2.15 2.44 1pg6A1 GLN 222 HB3 0.11 0.03 0.02 -0.04 2.02 2.15 1pg6A1 GLN 222 HG2 0.08 -0.11 0.05 -0.04 2.40 2.37 1pg6A1 GLN 222 HG3 0.11 0.03 0.05 -0.04 2.39 2.53 1pg6A1 GLN 222 HE21 0.03 0.09 0.08 -0.04 6.97 7.13 1pg6A1 GLN 222 HE22 0.05 -0.14 0.02 -0.04 7.69 7.58 1pg6A1 PHE 223 H 0.31 0.49 -0.13 -0.55 8.34 8.46 1pg6A1 PHE 223 HA 0.10 0.03 0.46 -0.75 4.62 4.45 1pg6A1 PHE 223 HB2 0.32 -0.01 0.09 -0.04 3.15 3.50 1pg6A1 PHE 223 HB3 0.13 0.10 0.15 -0.04 3.06 3.39 1pg6A1 PHE 223 HD2 0.05 0.01 -0.01 -0.04 7.28 7.29 1pg6A1 PHE 223 HE2 0.06 0.01 -0.03 -0.04 7.38 7.38 1pg6A1 PHE 223 HZ 0.06 0.01 -0.03 -0.04 7.32 7.32 1pg6A1 ALA 224 H 0.07 0.60 -0.09 -0.55 8.40 8.44 1pg6A1 ALA 224 HA -0.21 0.02 0.39 -0.75 4.34 3.79 1pg6A1 ALA 224 HB3 -0.03 0.04 0.12 -0.04 1.41 1.49 1pg6A1 GLY 225 H -0.01 0.37 -0.43 -0.55 8.43 7.82 1pg6A1 GLY 225 HA2 -0.04 -0.01 0.41 -0.51 4.01 3.86 1pg6A1 GLY 225 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 1pg6A1 THR 226 H -0.07 0.44 -0.20 -0.55 8.28 7.90 1pg6A1 THR 226 HA -0.03 0.03 0.50 -0.75 4.39 4.13 1pg6A1 THR 226 HB 0.05 -0.07 0.12 -0.04 4.32 4.37 1pg6A1 THR 226 HG23 0.08 0.06 0.09 -0.04 1.22 1.40 1pg6A1 LEU 227 H -0.18 0.37 -0.38 -0.55 8.37 7.64 1pg6A1 LEU 227 HA 0.07 0.08 0.65 -0.75 4.35 4.40 1pg6A1 LEU 227 HB2 -0.17 0.16 0.10 -0.04 1.64 1.70 1pg6A1 LEU 227 HB3 -0.08 -0.05 0.03 -0.04 1.64 1.50 1pg6A1 LEU 227 HG -0.68 0.14 -0.02 -0.04 1.64 1.04 1pg6A1 LEU 227 HD13 -0.40 -0.02 -0.04 -0.04 0.93 0.43 1pg6A1 LEU 227 HD23 -0.14 -0.01 -0.05 -0.04 0.89 0.65 1pg6A1 LYS 228 H -0.08 0.33 -0.18 -0.55 8.42 7.93 1pg6A1 LYS 228 HA -0.05 0.05 0.34 -0.75 4.32 3.91 1pg6A1 LYS 228 HB2 -0.07 0.16 0.16 -0.04 1.87 2.08 1pg6A1 LYS 228 HB3 -0.05 -0.04 -0.01 -0.04 1.79 1.65 1pg6A1 LYS 228 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.39 1pg6A1 LYS 228 HG3 -0.05 0.19 0.11 -0.04 1.46 1.67 1pg6A1 LYS 228 HD2 -0.03 0.03 0.07 -0.04 1.69 1.72 1pg6A1 LYS 228 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.59 1pg6A1 LYS 228 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 1pg6A1 LYS 228 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 1pg6A1 ARG 229 H -0.18 0.22 -0.23 -0.55 8.46 7.72 1pg6A1 ARG 229 HA -0.15 0.04 0.37 -0.75 4.34 3.85 1pg6A1 ARG 229 HB2 -0.33 -0.03 0.05 -0.04 1.90 1.55 1pg6A1 ARG 229 HB3 -0.24 -0.00 0.09 -0.04 1.80 1.61 1pg6A1 ARG 229 HG2 -0.51 0.16 -0.01 -0.04 1.67 1.27 1pg6A1 ARG 229 HG3 -1.59 0.02 -0.14 -0.04 1.67 -0.08 1pg6A1 ARG 229 HD2 -0.63 0.02 0.01 -0.04 3.22 2.58 1pg6A1 ARG 229 HD3 -0.57 -0.05 -0.04 -0.04 3.22 2.53 1pg6A1 TYR 230 H -0.17 0.34 -0.36 -0.55 8.29 7.54 1pg6A1 TYR 230 HA -0.02 0.08 0.64 -0.75 4.56 4.51 1pg6A1 TYR 230 HB2 -0.04 0.13 0.06 -0.04 3.06 3.17 1pg6A1 TYR 230 HB3 -0.02 -0.06 0.15 -0.04 2.98 3.01 1pg6A1 TYR 230 HD2 -0.03 0.04 0.04 -0.04 7.15 7.16 1pg6A1 TYR 230 HE2 -0.01 0.01 0.01 -0.04 6.85 6.82 1pg6A1 LEU 231 H -0.01 0.53 -0.46 -0.55 8.37 7.89 1pg6A1 LEU 231 HA 0.03 0.16 0.73 -0.75 4.35 4.51 1pg6A1 LEU 231 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 1pg6A1 LEU 231 HB3 0.00 -0.06 0.04 -0.04 1.64 1.57 1pg6A1 LEU 231 HG 0.04 0.14 -0.27 -0.04 1.64 1.50 1pg6A1 LEU 231 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.72 1pg6A1 LEU 231 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82