============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 6 1.000 6.675 13.351 10.287 -99.200 -91.000 HIS 17 0.900 25.675 1.853 22.559 -99.200 -91.000 TYR 19 0.840 15.639 1.544 29.519 -99.200 -91.000 HIS 21 0.900 20.800 7.817 31.271 -99.200 -91.000 PHE 26 1.000 22.801 10.788 20.434 -99.200 -91.000 PHE 28 1.000 25.035 12.632 16.299 -99.200 -91.000 PHE 44 1.000 12.431 15.150 1.445 -99.200 -91.000 PHE 60 1.000 16.319 8.210 29.900 -99.200 -91.000 PHE 65 1.000 14.381 13.459 25.524 -99.200 -91.000 TRP 71 1.040 26.362 16.665 23.166 -99.200 -91.000 TRP6 71 1.020 26.198 14.786 21.726 -99.200 -91.000 TRP 74 1.040 23.554 23.915 21.558 -99.200 -91.000 TRP6 74 1.020 23.597 26.001 20.392 -99.200 -91.000 TYR 87 0.840 6.796 17.518 17.700 -99.200 -91.000 TYR 88 0.840 10.213 14.859 25.500 -99.200 -91.000 HIS 91 0.900 3.272 10.616 28.356 -99.200 -91.000 HIS 92 0.900 5.744 1.068 29.822 -99.200 -91.000 PHE 100 1.000 7.618 12.322 33.464 -99.200 -91.000 HIS 110 0.900 -1.099 4.712 21.370 -99.200 -91.000 TYR 120 0.840 5.561 24.339 15.988 -99.200 -91.000 HIS 122 0.900 -0.014 23.616 5.852 -99.200 -91.000 TYR 129 0.840 10.356 9.836 1.656 -99.200 -91.000 TRP 168 1.040 10.998 2.771 -0.329 -99.200 -91.000 TRP6 168 1.020 11.999 4.901 -0.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3esqA1 SER 24 HA 0.19 0.06 0.23 -0.75 4.49 4.22 3esqA1 SER 24 HB2 -0.29 0.05 0.04 -0.04 3.95 3.71 3esqA1 SER 24 HB3 -0.68 -0.09 -0.01 -0.04 3.93 3.11 3esqA1 VAL 25 H -0.05 0.38 0.27 -0.55 8.24 8.28 3esqA1 VAL 25 HA -0.03 0.25 0.86 -0.75 4.13 4.45 3esqA1 VAL 25 HB -0.02 0.10 0.07 -0.04 2.12 2.23 3esqA1 VAL 25 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.81 3esqA1 VAL 25 HG23 0.00 -0.01 -0.11 -0.04 0.95 0.80 3esqA1 PRO 26 HA 0.06 0.08 0.73 -0.51 4.44 4.80 3esqA1 PRO 26 HB2 0.21 0.09 -0.04 -0.04 2.28 2.51 3esqA1 PRO 26 HB3 0.05 0.00 0.08 -0.04 2.02 2.11 3esqA1 PRO 26 HG2 -0.35 0.12 0.05 -0.04 2.03 1.81 3esqA1 PRO 26 HG3 -0.20 0.03 0.07 -0.04 2.03 1.90 3esqA1 PRO 26 HD2 -0.09 0.20 0.31 -0.04 3.68 4.06 3esqA1 PRO 26 HD3 -0.07 0.11 0.14 -0.04 3.65 3.79 3esqA1 ALA 27 H 0.12 0.16 0.13 -0.55 8.40 8.27 3esqA1 ALA 27 HA 0.08 0.23 0.97 -0.75 4.34 4.87 3esqA1 ALA 27 HB3 -0.38 -0.01 -0.17 -0.04 1.41 0.81 3esqA1 ILE 28 H -0.04 0.84 0.29 -0.55 8.25 8.78 3esqA1 ILE 28 HA 0.01 0.18 0.97 -0.75 4.18 4.59 3esqA1 ILE 28 HB -0.09 -0.09 0.12 -0.04 1.89 1.80 3esqA1 ILE 28 HG12 -0.23 0.09 -0.06 -0.04 1.49 1.25 3esqA1 ILE 28 HG13 -0.33 -0.06 -0.06 -0.04 1.21 0.72 3esqA1 ILE 28 HG23 -0.06 -0.01 -0.20 -0.04 0.93 0.61 3esqA1 ILE 28 HD13 -0.99 0.03 -0.09 -0.04 0.88 -0.22 3esqA1 PHE 29 H 0.23 0.83 0.27 -0.55 8.34 9.11 3esqA1 PHE 29 HA 0.05 0.21 0.82 -0.75 4.62 4.95 3esqA1 PHE 29 HB2 0.01 0.01 0.27 -0.04 3.15 3.39 3esqA1 PHE 29 HB3 0.02 -0.09 -0.00 -0.04 3.06 2.95 3esqA1 PHE 29 HD2 0.00 0.07 -0.10 -0.04 7.28 7.21 3esqA1 PHE 29 HE2 -0.04 0.00 -0.09 -0.04 7.38 7.21 3esqA1 PHE 29 HZ -0.02 0.04 -0.12 -0.04 7.32 7.18 3esqA1 LEU 30 H 0.17 0.70 0.42 -0.55 8.37 9.12 3esqA1 LEU 30 HA 0.10 0.17 1.05 -0.75 4.35 4.92 3esqA1 LEU 30 HB2 0.10 -0.09 0.02 -0.04 1.64 1.63 3esqA1 LEU 30 HB3 0.09 0.10 -0.01 -0.04 1.64 1.78 3esqA1 LEU 30 HG 0.04 0.10 -0.46 -0.04 1.64 1.29 3esqA1 LEU 30 HD13 0.05 -0.02 -0.12 -0.04 0.93 0.80 3esqA1 LEU 30 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 3esqA1 ASP 31 H 0.09 0.62 0.33 -0.55 8.40 8.90 3esqA1 ASP 31 HA 0.10 0.21 0.82 -0.75 4.63 5.01 3esqA1 ASP 31 HB2 0.06 0.01 0.28 -0.04 2.71 3.01 3esqA1 ASP 31 HB3 0.05 0.06 0.24 -0.04 2.70 3.02 3esqA1 ARG 32 H 0.09 0.07 0.12 -0.55 8.46 8.19 3esqA1 ARG 32 HA 0.10 0.23 0.84 -0.75 4.34 4.76 3esqA1 ARG 32 HB2 0.16 0.06 0.04 -0.04 1.90 2.13 3esqA1 ARG 32 HB3 0.12 -0.17 0.22 -0.04 1.80 1.93 3esqA1 ARG 32 HG2 0.17 -0.10 -0.06 -0.04 1.67 1.63 3esqA1 ARG 32 HG3 0.21 0.10 -0.05 -0.04 1.67 1.89 3esqA1 ARG 32 HD2 0.35 0.07 -0.09 -0.04 3.22 3.51 3esqA1 ARG 32 HD3 0.26 0.03 -0.05 -0.04 3.22 3.42 3esqA1 ASP 33 H 0.05 0.13 0.18 -0.55 8.40 8.21 3esqA1 ASP 33 HA -0.10 0.13 0.38 -0.75 4.63 4.28 3esqA1 ASP 33 HB2 0.00 -0.00 0.21 -0.04 2.71 2.88 3esqA1 ASP 33 HB3 -0.06 0.00 0.07 -0.04 2.70 2.67 3esqA1 GLY 34 H -0.11 0.79 0.34 -0.55 8.43 8.89 3esqA1 GLY 34 HA2 -0.07 0.07 0.35 -0.51 4.01 3.85 3esqA1 GLY 34 HA3 -0.04 0.02 0.68 -0.51 4.01 4.17 3esqA1 THR 35 H -0.02 0.41 -0.18 -0.55 8.28 7.93 3esqA1 THR 35 HA 0.01 0.11 0.83 -0.75 4.39 4.59 3esqA1 THR 35 HB 0.04 0.06 -0.39 -0.04 4.32 3.99 3esqA1 THR 35 HG23 0.05 0.01 -0.21 -0.04 1.22 1.03 3esqA1 ILE 36 H 0.02 0.67 0.29 -0.55 8.25 8.69 3esqA1 ILE 36 HA 0.11 0.17 0.91 -0.75 4.18 4.61 3esqA1 ILE 36 HB 0.11 -0.13 0.17 -0.04 1.89 2.00 3esqA1 ILE 36 HG12 0.14 0.01 -0.03 -0.04 1.49 1.57 3esqA1 ILE 36 HG13 0.10 0.12 -0.03 -0.04 1.21 1.36 3esqA1 ILE 36 HG23 0.32 -0.00 -0.17 -0.04 0.93 1.03 3esqA1 ILE 36 HD13 0.15 -0.02 -0.07 -0.04 0.88 0.90 3esqA1 ASN 37 H -0.15 0.14 0.04 -0.55 8.53 8.01 3esqA1 ASN 37 HA -0.31 0.35 0.94 -0.75 4.76 4.99 3esqA1 ASN 37 HB2 -1.03 0.01 -0.00 -0.04 2.88 1.82 3esqA1 ASN 37 HB3 -1.68 0.02 -0.18 -0.04 2.79 0.92 3esqA1 ASN 37 HD21 -0.24 -0.15 -0.12 -0.04 7.03 6.48 3esqA1 ASN 37 HD22 -0.47 0.26 -0.14 -0.04 7.74 7.35 3esqA1 VAL 38 H -0.27 0.63 0.20 -0.55 8.24 8.26 3esqA1 VAL 38 HA -0.20 0.08 0.54 -0.75 4.13 3.80 3esqA1 VAL 38 HB -0.38 -0.01 0.13 -0.04 2.12 1.81 3esqA1 VAL 38 HG13 -0.40 0.03 -0.17 -0.04 0.97 0.38 3esqA1 VAL 38 HG23 -0.09 0.06 -0.01 -0.04 0.95 0.87 3esqA1 ASP 39 H -0.20 0.23 0.23 -0.55 8.40 8.11 3esqA1 ASP 39 HA -0.18 -0.06 0.58 -0.75 4.63 4.21 3esqA1 ASP 39 HB2 -0.10 -0.05 0.01 -0.04 2.71 2.52 3esqA1 ASP 39 HB3 -0.10 0.12 0.19 -0.04 2.70 2.86 3esqA1 HIS 40 H -0.13 0.16 0.24 -0.55 8.41 8.13 3esqA1 HIS 40 HA -0.04 0.22 0.80 -0.75 4.63 4.85 3esqA1 HIS 40 HB2 -0.06 -0.03 0.06 -0.04 3.26 3.19 3esqA1 HIS 40 HB3 -0.04 0.03 0.12 -0.04 3.20 3.27 3esqA1 HIS 40 HD2 -0.04 0.03 -0.03 -0.04 6.97 6.89 3esqA1 HIS 40 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.59 3esqA1 GLY 41 H -0.03 -0.14 -0.06 -0.55 8.43 7.65 3esqA1 GLY 41 HA2 -0.15 -0.10 0.33 -0.51 4.01 3.58 3esqA1 GLY 41 HA3 -0.05 0.27 0.56 -0.51 4.01 4.29 3esqA1 TYR 42 H -0.24 0.07 0.10 -0.55 8.29 7.67 3esqA1 TYR 42 HA 0.30 -0.05 0.27 -0.75 4.56 4.33 3esqA1 TYR 42 HB2 0.21 0.23 0.01 -0.04 3.06 3.47 3esqA1 TYR 42 HB3 0.49 -0.01 0.08 -0.04 2.98 3.50 3esqA1 TYR 42 HD2 0.17 0.01 -0.07 -0.04 7.15 7.21 3esqA1 TYR 42 HE2 0.01 -0.00 -0.08 -0.04 6.85 6.74 3esqA1 VAL 43 H 0.07 -0.07 -0.21 -0.55 8.24 7.48 3esqA1 VAL 43 HA -0.05 0.13 0.44 -0.75 4.13 3.89 3esqA1 VAL 43 HB -0.02 -0.10 0.06 -0.04 2.12 2.03 3esqA1 VAL 43 HG13 -0.04 0.01 -0.28 -0.04 0.97 0.61 3esqA1 VAL 43 HG23 -0.03 0.02 0.01 -0.04 0.95 0.91 3esqA1 HIS 44 H -0.43 0.10 0.21 -0.55 8.41 7.74 3esqA1 HIS 44 HA -0.38 0.16 0.60 -0.75 4.63 4.25 3esqA1 HIS 44 HB2 -0.63 -0.07 -0.02 -0.04 3.26 2.49 3esqA1 HIS 44 HB3 -1.95 0.00 -0.29 -0.04 3.20 0.92 3esqA1 HIS 44 HD2 -0.08 -0.08 -0.13 -0.04 6.97 6.63 3esqA1 HIS 44 HE1 0.06 0.06 0.02 -0.04 7.75 7.84 3esqA1 GLU 45 H -0.37 0.04 0.10 -0.55 8.60 7.83 3esqA1 GLU 45 HA -0.24 0.22 0.89 -0.75 4.29 4.41 3esqA1 GLU 45 HB2 -0.30 0.00 0.09 -0.04 2.09 1.84 3esqA1 GLU 45 HB3 -0.22 -0.04 0.03 -0.04 1.99 1.72 3esqA1 GLU 45 HG2 -0.82 -0.05 -0.17 -0.04 2.34 1.26 3esqA1 GLU 45 HG3 -0.29 0.08 -0.01 -0.04 2.34 2.08 3esqA1 ILE 46 H -0.33 0.22 0.13 -0.55 8.25 7.72 3esqA1 ILE 46 HA -0.88 0.09 0.42 -0.75 4.18 3.06 3esqA1 ILE 46 HB -0.45 -0.03 0.13 -0.04 1.89 1.49 3esqA1 ILE 46 HG12 -1.48 0.04 0.04 -0.04 1.49 0.05 3esqA1 ILE 46 HG13 -0.51 -0.05 0.06 -0.04 1.21 0.68 3esqA1 ILE 46 HG23 -1.09 0.03 -0.10 -0.04 0.93 -0.28 3esqA1 ILE 46 HD13 -0.31 0.02 0.01 -0.04 0.88 0.56 3esqA1 ASP 47 H -0.24 0.05 -0.19 -0.55 8.40 7.47 3esqA1 ASP 47 HA -0.14 0.16 0.32 -0.75 4.63 4.21 3esqA1 ASP 47 HB2 -0.09 0.06 0.10 -0.04 2.71 2.75 3esqA1 ASP 47 HB3 -0.12 -0.00 0.06 -0.04 2.70 2.60 3esqA1 ASN 48 H -0.18 0.27 -0.56 -0.55 8.53 7.52 3esqA1 ASN 48 HA -0.08 0.26 0.90 -0.75 4.76 5.08 3esqA1 ASN 48 HB2 -0.15 -0.12 0.06 -0.04 2.88 2.63 3esqA1 ASN 48 HB3 -0.05 -0.03 0.12 -0.04 2.79 2.79 3esqA1 ASN 48 HD21 -0.12 0.05 -0.03 -0.04 7.03 6.88 3esqA1 ASN 48 HD22 -0.17 -0.06 0.00 -0.04 7.74 7.47 3esqA1 PHE 49 H -0.08 0.49 -0.16 -0.55 8.34 8.04 3esqA1 PHE 49 HA -0.11 -0.01 0.66 -0.75 4.62 4.40 3esqA1 PHE 49 HB2 -0.31 -0.02 -0.05 -0.04 3.15 2.73 3esqA1 PHE 49 HB3 -0.46 0.10 0.16 -0.04 3.06 2.82 3esqA1 PHE 49 HD2 -0.19 -0.00 -0.29 -0.04 7.28 6.76 3esqA1 PHE 49 HE2 -0.93 -0.01 -0.17 -0.04 7.38 6.24 3esqA1 PHE 49 HZ -0.15 -0.01 -0.16 -0.04 7.32 6.96 3esqA1 GLU 50 H -0.33 0.16 0.11 -0.55 8.60 7.99 3esqA1 GLU 50 HA 0.12 0.20 0.83 -0.75 4.29 4.69 3esqA1 GLU 50 HB2 0.08 0.09 -0.15 -0.04 2.09 2.07 3esqA1 GLU 50 HB3 -0.02 -0.08 0.13 -0.04 1.99 1.98 3esqA1 GLU 50 HG2 0.03 -0.02 -0.32 -0.04 2.34 1.99 3esqA1 GLU 50 HG3 0.09 0.06 -0.06 -0.04 2.34 2.39 3esqA1 PHE 51 H 0.32 0.19 0.06 -0.55 8.34 8.36 3esqA1 PHE 51 HA 0.05 0.12 0.50 -0.75 4.62 4.54 3esqA1 PHE 51 HB2 0.13 -0.02 0.10 -0.04 3.15 3.32 3esqA1 PHE 51 HB3 0.09 0.03 -0.01 -0.04 3.06 3.14 3esqA1 PHE 51 HD2 0.22 0.04 -0.01 -0.04 7.28 7.49 3esqA1 PHE 51 HE2 0.02 0.02 -0.06 -0.04 7.38 7.31 3esqA1 PHE 51 HZ -0.16 0.06 -0.02 -0.04 7.32 7.16 3esqA1 ILE 52 H 0.11 0.58 0.28 -0.55 8.25 8.67 3esqA1 ILE 52 HA 0.04 0.04 0.46 -0.75 4.18 3.96 3esqA1 ILE 52 HB 0.05 0.08 -0.01 -0.04 1.89 1.97 3esqA1 ILE 52 HG12 -0.03 0.05 -0.12 -0.04 1.49 1.36 3esqA1 ILE 52 HG13 -0.05 -0.08 -0.34 -0.04 1.21 0.69 3esqA1 ILE 52 HG23 0.02 0.02 -0.08 -0.04 0.93 0.85 3esqA1 ILE 52 HD13 -0.03 -0.03 -0.63 -0.04 0.88 0.15 3esqA1 ASP 53 H 0.04 0.13 0.14 -0.55 8.40 8.16 3esqA1 ASP 53 HA 0.05 0.04 0.40 -0.75 4.63 4.37 3esqA1 ASP 53 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 3esqA1 ASP 53 HB3 0.02 0.04 0.04 -0.04 2.70 2.76 3esqA1 GLY 54 H 0.02 0.15 0.18 -0.55 8.43 8.24 3esqA1 GLY 54 HA2 0.00 0.03 0.36 -0.51 4.01 3.90 3esqA1 GLY 54 HA3 0.01 0.13 0.21 -0.51 4.01 3.85 3esqA1 VAL 55 H 0.04 0.47 -0.37 -0.55 8.24 7.84 3esqA1 VAL 55 HA 0.02 0.06 0.26 -0.75 4.13 3.73 3esqA1 VAL 55 HB 0.07 -0.00 0.03 -0.04 2.12 2.18 3esqA1 VAL 55 HG13 0.05 0.04 -0.04 -0.04 0.97 0.98 3esqA1 VAL 55 HG23 0.17 0.09 0.02 -0.04 0.95 1.19 3esqA1 ILE 56 H -0.04 0.12 -0.04 -0.55 8.25 7.74 3esqA1 ILE 56 HA -0.09 0.12 0.60 -0.75 4.18 4.06 3esqA1 ILE 56 HB -0.17 -0.04 0.07 -0.04 1.89 1.71 3esqA1 ILE 56 HG12 -0.54 0.03 0.00 -0.04 1.49 0.95 3esqA1 ILE 56 HG13 -0.36 -0.08 0.05 -0.04 1.21 0.78 3esqA1 ILE 56 HG23 -0.17 0.04 -0.07 -0.04 0.93 0.69 3esqA1 ILE 56 HD13 -1.07 0.02 -0.02 -0.04 0.88 -0.23 3esqA1 ASP 57 H -0.04 0.02 -0.24 -0.55 8.40 7.60 3esqA1 ASP 57 HA -0.03 0.14 0.33 -0.75 4.63 4.32 3esqA1 ASP 57 HB2 -0.01 0.05 0.06 -0.04 2.71 2.76 3esqA1 ASP 57 HB3 -0.01 0.05 -0.06 -0.04 2.70 2.64 3esqA1 ALA 58 H -0.01 0.36 -0.15 -0.55 8.40 8.06 3esqA1 ALA 58 HA -0.01 0.05 0.55 -0.75 4.34 4.17 3esqA1 ALA 58 HB3 -0.00 0.02 0.10 -0.04 1.41 1.48 3esqA1 MET 59 H -0.01 0.61 -0.10 -0.55 8.47 8.42 3esqA1 MET 59 HA -0.01 -0.01 0.40 -0.75 4.52 4.15 3esqA1 MET 59 HB2 -0.01 0.12 0.17 -0.04 2.15 2.38 3esqA1 MET 59 HB3 0.00 -0.03 -0.05 -0.04 2.03 1.91 3esqA1 MET 59 HG2 0.02 -0.03 -0.02 -0.04 2.63 2.55 3esqA1 MET 59 HG3 0.02 0.12 0.05 -0.04 2.56 2.71 3esqA1 MET 59 HE3 0.12 -0.00 -0.17 -0.04 2.10 2.00 3esqA1 ARG 60 H -0.02 0.54 -0.16 -0.55 8.46 8.27 3esqA1 ARG 60 HA -0.01 0.09 0.53 -0.75 4.34 4.20 3esqA1 ARG 60 HB2 -0.03 0.07 0.09 -0.04 1.90 1.98 3esqA1 ARG 60 HB3 -0.02 0.09 0.16 -0.04 1.80 2.00 3esqA1 ARG 60 HG2 -0.01 -0.06 -0.11 -0.04 1.67 1.44 3esqA1 ARG 60 HG3 -0.01 0.10 0.08 -0.04 1.67 1.80 3esqA1 ARG 60 HD2 -0.02 -0.06 0.00 -0.04 3.22 3.10 3esqA1 ARG 60 HD3 -0.03 0.28 0.04 -0.04 3.22 3.47 3esqA1 GLU 61 H -0.00 0.48 -0.12 -0.55 8.60 8.41 3esqA1 GLU 61 HA 0.02 0.02 0.42 -0.75 4.29 3.98 3esqA1 GLU 61 HB2 0.00 0.03 0.16 -0.04 2.09 2.24 3esqA1 GLU 61 HB3 0.01 0.06 0.15 -0.04 1.99 2.16 3esqA1 GLU 61 HG2 0.01 -0.06 -0.02 -0.04 2.34 2.24 3esqA1 GLU 61 HG3 0.03 0.01 -0.11 -0.04 2.34 2.23 3esqA1 LEU 62 H 0.02 0.53 -0.14 -0.55 8.37 8.23 3esqA1 LEU 62 HA 0.13 0.02 0.38 -0.75 4.35 4.12 3esqA1 LEU 62 HB2 0.00 0.09 0.10 -0.04 1.64 1.79 3esqA1 LEU 62 HB3 -0.01 -0.02 -0.08 -0.04 1.64 1.49 3esqA1 LEU 62 HG -0.04 0.14 -0.02 -0.04 1.64 1.67 3esqA1 LEU 62 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.61 3esqA1 LEU 62 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 3esqA1 LYS 63 H 0.04 0.54 -0.14 -0.55 8.42 8.31 3esqA1 LYS 63 HA 0.07 0.21 0.56 -0.75 4.32 4.41 3esqA1 LYS 63 HB2 0.02 0.19 0.26 -0.04 1.87 2.30 3esqA1 LYS 63 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 3esqA1 LYS 63 HG2 0.02 0.12 0.07 -0.04 1.46 1.63 3esqA1 LYS 63 HG3 0.01 -0.15 0.07 -0.04 1.46 1.34 3esqA1 LYS 63 HD2 0.04 0.18 0.03 -0.04 1.69 1.90 3esqA1 LYS 63 HD3 0.02 -0.09 -0.03 -0.04 1.68 1.54 3esqA1 LYS 63 HE2 0.01 -0.09 0.06 -0.04 2.99 2.93 3esqA1 LYS 63 HE3 0.02 0.05 0.09 -0.04 2.99 3.10 3esqA1 LYS 64 H 0.03 0.55 -0.04 -0.55 8.42 8.41 3esqA1 LYS 64 HA 0.01 0.01 0.45 -0.75 4.32 4.03 3esqA1 LYS 64 HB2 0.01 0.01 0.14 -0.04 1.87 1.98 3esqA1 LYS 64 HB3 0.02 0.08 0.13 -0.04 1.79 1.98 3esqA1 LYS 64 HG2 0.01 0.01 -0.04 -0.04 1.46 1.40 3esqA1 LYS 64 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 3esqA1 LYS 64 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3esqA1 LYS 64 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 3esqA1 LYS 64 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 3esqA1 LYS 64 HE3 0.00 -0.01 0.01 -0.04 2.99 2.94 3esqA1 MET 65 H 0.08 0.43 -0.27 -0.55 8.47 8.16 3esqA1 MET 65 HA 0.01 0.04 0.59 -0.75 4.52 4.41 3esqA1 MET 65 HB2 0.30 0.05 0.08 -0.04 2.15 2.53 3esqA1 MET 65 HB3 0.15 -0.04 0.13 -0.04 2.03 2.22 3esqA1 MET 65 HG2 0.07 -0.05 0.00 -0.04 2.63 2.61 3esqA1 MET 65 HG3 0.08 0.25 0.03 -0.04 2.56 2.88 3esqA1 MET 65 HE3 0.05 -0.03 -0.35 -0.04 2.10 1.72 3esqA1 GLY 66 H 0.01 0.44 -0.46 -0.55 8.43 7.86 3esqA1 GLY 66 HA2 -0.07 0.01 0.25 -0.51 4.01 3.69 3esqA1 GLY 66 HA3 -0.18 0.03 0.33 -0.51 4.01 3.69 3esqA1 PHE 67 H 0.13 0.37 0.00 -0.55 8.34 8.28 3esqA1 PHE 67 HA -0.01 0.25 0.69 -0.75 4.62 4.80 3esqA1 PHE 67 HB2 -0.02 -0.04 -0.12 -0.04 3.15 2.93 3esqA1 PHE 67 HB3 -0.02 -0.05 -0.10 -0.04 3.06 2.85 3esqA1 PHE 67 HD2 0.02 0.02 -0.25 -0.04 7.28 7.03 3esqA1 PHE 67 HE2 0.12 0.07 -0.05 -0.04 7.38 7.49 3esqA1 PHE 67 HZ 0.12 -0.01 -0.06 -0.04 7.32 7.33 3esqA1 ALA 68 H 0.08 0.66 0.35 -0.55 8.40 8.93 3esqA1 ALA 68 HA 0.03 0.12 0.75 -0.75 4.34 4.48 3esqA1 ALA 68 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 3esqA1 LEU 69 H 0.01 0.19 0.15 -0.55 8.37 8.17 3esqA1 LEU 69 HA -0.04 0.30 0.97 -0.75 4.35 4.83 3esqA1 LEU 69 HB2 0.02 -0.08 0.11 -0.04 1.64 1.64 3esqA1 LEU 69 HB3 0.02 -0.04 -0.00 -0.04 1.64 1.58 3esqA1 LEU 69 HG 0.03 0.13 -0.27 -0.04 1.64 1.49 3esqA1 LEU 69 HD13 0.01 0.03 -0.10 -0.04 0.93 0.83 3esqA1 LEU 69 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.74 3esqA1 VAL 70 H -0.06 0.68 0.24 -0.55 8.24 8.54 3esqA1 VAL 70 HA 0.09 0.26 1.04 -0.75 4.13 4.76 3esqA1 VAL 70 HB -0.28 -0.03 -0.03 -0.04 2.12 1.74 3esqA1 VAL 70 HG13 0.26 -0.03 -0.27 -0.04 0.97 0.89 3esqA1 VAL 70 HG23 -0.05 0.00 -0.34 -0.04 0.95 0.52 3esqA1 VAL 71 H 0.15 0.51 0.29 -0.55 8.24 8.63 3esqA1 VAL 71 HA 0.16 0.27 0.88 -0.75 4.13 4.68 3esqA1 VAL 71 HB 0.16 -0.04 0.25 -0.04 2.12 2.44 3esqA1 VAL 71 HG13 0.19 0.00 -0.12 -0.04 0.97 1.00 3esqA1 VAL 71 HG23 0.12 0.02 -0.03 -0.04 0.95 1.02 3esqA1 VAL 72 H 0.18 0.80 0.23 -0.55 8.24 8.91 3esqA1 VAL 72 HA 0.24 0.15 0.64 -0.75 4.13 4.41 3esqA1 VAL 72 HB 0.10 -0.08 -0.07 -0.04 2.12 2.03 3esqA1 VAL 72 HG13 0.20 0.02 -0.35 -0.04 0.97 0.79 3esqA1 VAL 72 HG23 0.14 -0.01 -0.10 -0.04 0.95 0.94 3esqA1 THR 73 H 0.21 0.57 0.18 -0.55 8.28 8.70 3esqA1 THR 73 HA 0.12 0.10 1.14 -0.75 4.39 5.00 3esqA1 THR 73 HB 0.19 -0.02 -0.08 -0.04 4.32 4.37 3esqA1 THR 73 HG23 0.31 0.05 0.03 -0.04 1.22 1.56 3esqA1 ASN 74 H 0.09 0.14 0.23 -0.55 8.53 8.44 3esqA1 ASN 74 HA 0.06 0.08 0.94 -0.75 4.76 5.09 3esqA1 ASN 74 HB2 0.07 -0.04 0.22 -0.04 2.88 3.09 3esqA1 ASN 74 HB3 0.07 0.01 0.06 -0.04 2.79 2.89 3esqA1 ASN 74 HD21 0.05 0.33 0.11 -0.04 7.03 7.48 3esqA1 ASN 74 HD22 0.06 -0.03 0.07 -0.04 7.74 7.80 3esqA1 GLN 75 H 0.01 0.86 0.26 -0.55 8.47 9.06 3esqA1 GLN 75 HA 0.13 0.08 0.84 -0.75 4.36 4.67 3esqA1 GLN 75 HB2 -0.20 0.05 -0.01 -0.04 2.15 1.95 3esqA1 GLN 75 HB3 -0.01 -0.06 0.10 -0.04 2.02 2.00 3esqA1 GLN 75 HG2 0.07 -0.02 -0.59 -0.04 2.40 1.81 3esqA1 GLN 75 HG3 -0.32 0.04 -0.12 -0.04 2.39 1.94 3esqA1 GLN 75 HE21 0.21 -0.07 0.03 -0.04 6.97 7.09 3esqA1 GLN 75 HE22 0.23 -0.07 -0.08 -0.04 7.69 7.73 3esqA1 SER 76 H 0.09 0.19 -0.04 -0.55 8.46 8.16 3esqA1 SER 76 HA -0.00 0.23 0.18 -0.75 4.49 4.14 3esqA1 SER 76 HB2 0.18 0.03 0.07 -0.04 3.95 4.18 3esqA1 SER 76 HB3 0.17 0.08 0.09 -0.04 3.93 4.23 3esqA1 GLY 77 H 0.08 0.05 -0.40 -0.55 8.43 7.61 3esqA1 GLY 77 HA2 -0.32 0.08 0.38 -0.51 4.01 3.63 3esqA1 GLY 77 HA3 -0.35 0.07 0.19 -0.51 4.01 3.41 3esqA1 ILE 78 H -0.53 0.38 -0.30 -0.55 8.25 7.25 3esqA1 ILE 78 HA -0.63 0.30 0.54 -0.75 4.18 3.63 3esqA1 ILE 78 HB -0.51 0.15 0.23 -0.04 1.89 1.72 3esqA1 ILE 78 HG12 -0.33 -0.01 -0.25 -0.04 1.49 0.86 3esqA1 ILE 78 HG13 -0.42 -0.01 0.02 -0.04 1.21 0.75 3esqA1 ILE 78 HG23 -0.98 -0.03 -0.06 -0.04 0.93 -0.18 3esqA1 ILE 78 HD13 -0.37 -0.03 -0.00 -0.04 0.88 0.44 3esqA1 ALA 79 H -0.20 0.31 0.01 -0.55 8.40 7.97 3esqA1 ALA 79 HA 0.09 0.02 0.46 -0.75 4.34 4.16 3esqA1 ALA 79 HB3 0.09 0.04 0.08 -0.04 1.41 1.58 3esqA1 ARG 80 H -0.20 0.44 -0.31 -0.55 8.46 7.84 3esqA1 ARG 80 HA -0.13 -0.00 0.51 -0.75 4.34 3.96 3esqA1 ARG 80 HB2 -0.19 -0.01 0.01 -0.04 1.90 1.68 3esqA1 ARG 80 HB3 -0.33 -0.08 0.11 -0.04 1.80 1.45 3esqA1 ARG 80 HG2 -0.29 -0.04 -0.04 -0.04 1.67 1.26 3esqA1 ARG 80 HG3 -0.22 0.05 -0.08 -0.04 1.67 1.38 3esqA1 ARG 80 HD2 -0.12 0.02 0.07 -0.04 3.22 3.15 3esqA1 ARG 80 HD3 -0.12 -0.03 -0.02 -0.04 3.22 3.01 3esqA1 GLY 81 H -0.24 0.40 -0.30 -0.55 8.43 7.73 3esqA1 GLY 81 HA2 -0.14 0.03 0.28 -0.51 4.01 3.66 3esqA1 GLY 81 HA3 -0.11 0.09 0.57 -0.51 4.01 4.06 3esqA1 LYS 82 H -0.39 0.23 -0.04 -0.55 8.42 7.66 3esqA1 LYS 82 HA -0.19 0.12 0.51 -0.75 4.32 4.01 3esqA1 LYS 82 HB2 -0.47 -0.12 0.04 -0.04 1.87 1.28 3esqA1 LYS 82 HB3 -0.21 0.03 0.03 -0.04 1.79 1.60 3esqA1 LYS 82 HG2 -0.70 -0.03 -0.00 -0.04 1.46 0.69 3esqA1 LYS 82 HG3 -2.20 -0.08 -0.00 -0.04 1.46 -0.87 3esqA1 LYS 82 HD2 -0.31 0.02 -0.00 -0.04 1.69 1.35 3esqA1 LYS 82 HD3 -0.27 0.08 -0.12 -0.04 1.68 1.33 3esqA1 LYS 82 HE2 -0.26 0.01 -0.05 -0.04 2.99 2.64 3esqA1 LYS 82 HE3 -0.27 -0.05 -0.04 -0.04 2.99 2.60 3esqA1 PHE 83 H -0.50 0.37 -0.12 -0.55 8.34 7.53 3esqA1 PHE 83 HA -0.27 0.13 0.33 -0.75 4.62 4.05 3esqA1 PHE 83 HB2 -0.37 -0.10 0.04 -0.04 3.15 2.68 3esqA1 PHE 83 HB3 -1.24 0.20 -0.06 -0.04 3.06 1.92 3esqA1 PHE 83 HD2 -0.08 0.14 -0.36 -0.04 7.28 6.94 3esqA1 PHE 83 HE2 0.20 -0.05 -0.15 -0.04 7.38 7.33 3esqA1 PHE 83 HZ 0.13 -0.09 -0.12 -0.04 7.32 7.20 3esqA1 THR 84 H 0.09 0.11 0.12 -0.55 8.28 8.05 3esqA1 THR 84 HA -0.05 0.30 0.72 -0.75 4.39 4.61 3esqA1 THR 84 HB 0.06 -0.03 0.19 -0.04 4.32 4.50 3esqA1 THR 84 HG23 0.02 0.07 -0.01 -0.04 1.22 1.26 3esqA1 GLU 85 H -0.01 0.26 0.19 -0.55 8.60 8.49 3esqA1 GLU 85 HA 0.04 0.10 0.56 -0.75 4.29 4.25 3esqA1 GLU 85 HB2 -0.04 0.05 0.15 -0.04 2.09 2.21 3esqA1 GLU 85 HB3 0.13 0.04 0.02 -0.04 1.99 2.14 3esqA1 GLU 85 HG2 0.16 -0.00 -0.00 -0.04 2.34 2.46 3esqA1 GLU 85 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 3esqA1 ALA 86 H 0.09 0.11 -0.06 -0.55 8.40 7.99 3esqA1 ALA 86 HA 0.07 0.13 0.45 -0.75 4.34 4.24 3esqA1 ALA 86 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 3esqA1 GLN 87 H 0.10 0.00 -0.29 -0.55 8.47 7.74 3esqA1 GLN 87 HA 0.04 0.09 0.48 -0.75 4.36 4.21 3esqA1 GLN 87 HB2 0.16 -0.01 0.14 -0.04 2.15 2.40 3esqA1 GLN 87 HB3 0.09 0.12 0.05 -0.04 2.02 2.25 3esqA1 GLN 87 HG2 0.07 0.07 0.05 -0.04 2.40 2.54 3esqA1 GLN 87 HG3 0.06 -0.07 0.05 -0.04 2.39 2.39 3esqA1 GLN 87 HE21 0.09 0.10 0.03 -0.04 6.97 7.15 3esqA1 GLN 87 HE22 0.15 0.01 0.02 -0.04 7.69 7.82 3esqA1 PHE 88 H 0.26 0.39 -0.23 -0.55 8.34 8.22 3esqA1 PHE 88 HA -0.05 0.06 0.41 -0.75 4.62 4.30 3esqA1 PHE 88 HB2 0.21 -0.01 0.05 -0.04 3.15 3.36 3esqA1 PHE 88 HB3 -0.07 0.08 0.16 -0.04 3.06 3.20 3esqA1 PHE 88 HD2 -0.26 0.04 -0.10 -0.04 7.28 6.91 3esqA1 PHE 88 HE2 -0.58 0.01 -0.11 -0.04 7.38 6.66 3esqA1 PHE 88 HZ -0.10 0.02 -0.14 -0.04 7.32 7.05 3esqA1 GLU 89 H 0.06 0.53 -0.15 -0.55 8.60 8.49 3esqA1 GLU 89 HA -0.28 0.03 0.47 -0.75 4.29 3.75 3esqA1 GLU 89 HB2 0.02 0.09 0.16 -0.04 2.09 2.32 3esqA1 GLU 89 HB3 -0.01 -0.00 0.02 -0.04 1.99 1.96 3esqA1 GLU 89 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 3esqA1 GLU 89 HG3 0.12 0.17 0.06 -0.04 2.34 2.65 3esqA1 THR 90 H -0.03 0.51 -0.11 -0.55 8.28 8.09 3esqA1 THR 90 HA 0.01 0.02 0.42 -0.75 4.39 4.09 3esqA1 THR 90 HB -0.03 0.11 0.20 -0.04 4.32 4.57 3esqA1 THR 90 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 3esqA1 LEU 91 H -0.14 0.58 -0.15 -0.55 8.37 8.11 3esqA1 LEU 91 HA -0.12 -0.02 0.43 -0.75 4.35 3.88 3esqA1 LEU 91 HB2 -0.17 0.15 0.02 -0.04 1.64 1.59 3esqA1 LEU 91 HB3 -0.26 0.11 0.09 -0.04 1.64 1.54 3esqA1 LEU 91 HG -0.21 -0.03 -0.24 -0.04 1.64 1.12 3esqA1 LEU 91 HD13 -0.35 -0.04 -0.26 -0.04 0.93 0.25 3esqA1 LEU 91 HD23 -0.00 -0.05 -0.31 -0.04 0.89 0.49 3esqA1 THR 92 H -0.40 0.47 -0.27 -0.55 8.28 7.52 3esqA1 THR 92 HA -0.25 -0.03 0.27 -0.75 4.39 3.63 3esqA1 THR 92 HB -0.48 0.05 0.16 -0.04 4.32 4.01 3esqA1 THR 92 HG23 -0.17 -0.01 -0.12 -0.04 1.22 0.89 3esqA1 GLU 93 H -0.11 0.68 0.04 -0.55 8.60 8.67 3esqA1 GLU 93 HA -0.10 0.02 0.52 -0.75 4.29 3.97 3esqA1 GLU 93 HB2 0.00 0.03 0.12 -0.04 2.09 2.21 3esqA1 GLU 93 HB3 0.09 0.10 0.16 -0.04 1.99 2.31 3esqA1 GLU 93 HG2 0.38 -0.02 -0.15 -0.04 2.34 2.50 3esqA1 GLU 93 HG3 0.08 -0.01 0.03 -0.04 2.34 2.40 3esqA1 TRP 94 H 0.21 0.54 -0.17 -0.55 7.97 8.00 3esqA1 TRP 94 HA 0.15 0.01 0.39 -0.75 4.62 4.42 3esqA1 TRP 94 HB2 -0.04 0.02 0.12 -0.04 3.23 3.29 3esqA1 TRP 94 HB3 -0.16 0.16 0.17 -0.04 3.23 3.36 3esqA1 TRP 94 HD1 -0.01 0.00 0.02 -0.04 7.22 7.19 3esqA1 TRP 94 HE1 0.00 0.02 -0.01 -0.04 10.20 10.16 3esqA1 TRP 94 HE3 -0.53 0.09 -0.12 -0.04 7.59 6.98 3esqA1 TRP 94 HZ2 0.08 0.02 -0.01 -0.04 7.44 7.48 3esqA1 TRP 94 HZ3 -1.16 -0.07 -0.09 -0.04 7.13 5.77 3esqA1 TRP 94 HH2 0.15 0.04 -0.02 -0.04 7.19 7.31 3esqA1 MET 95 H 0.12 0.65 -0.05 -0.55 8.47 8.64 3esqA1 MET 95 HA -0.36 -0.01 0.43 -0.75 4.52 3.83 3esqA1 MET 95 HB2 -0.31 -0.01 0.06 -0.04 2.15 1.85 3esqA1 MET 95 HB3 -0.11 0.12 0.12 -0.04 2.03 2.13 3esqA1 MET 95 HG2 0.07 0.02 -0.22 -0.04 2.63 2.46 3esqA1 MET 95 HG3 -0.04 -0.06 -0.05 -0.04 2.56 2.38 3esqA1 MET 95 HE3 0.03 0.02 -0.08 -0.04 2.10 2.03 3esqA1 ASP 96 H -0.10 0.76 -0.11 -0.55 8.40 8.40 3esqA1 ASP 96 HA -0.11 -0.02 0.49 -0.75 4.63 4.23 3esqA1 ASP 96 HB2 -0.15 -0.03 0.10 -0.04 2.71 2.59 3esqA1 ASP 96 HB3 -0.27 0.09 0.23 -0.04 2.70 2.71 3esqA1 TRP 97 H -0.09 0.69 -0.01 -0.55 7.97 8.01 3esqA1 TRP 97 HA -0.11 0.02 0.40 -0.75 4.62 4.17 3esqA1 TRP 97 HB2 -0.22 0.08 0.15 -0.04 3.23 3.19 3esqA1 TRP 97 HB3 -0.17 -0.03 -0.11 -0.04 3.23 2.88 3esqA1 TRP 97 HD1 -0.04 -0.02 -0.18 -0.04 7.22 6.94 3esqA1 TRP 97 HE1 -0.02 -0.04 -0.03 -0.04 10.20 10.07 3esqA1 TRP 97 HE3 -0.07 -0.02 0.03 -0.04 7.59 7.48 3esqA1 TRP 97 HZ2 -0.02 -0.02 -0.02 -0.04 7.44 7.35 3esqA1 TRP 97 HZ3 -0.03 0.02 -0.02 -0.04 7.13 7.05 3esqA1 TRP 97 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.12 3esqA1 SER 98 H -0.27 0.62 -0.08 -0.55 8.46 8.18 3esqA1 SER 98 HA -0.25 -0.00 0.41 -0.75 4.49 3.89 3esqA1 SER 98 HB2 -0.41 0.05 0.14 -0.04 3.95 3.69 3esqA1 SER 98 HB3 -0.40 -0.08 0.02 -0.04 3.93 3.43 3esqA1 LEU 99 H -0.12 0.60 -0.17 -0.55 8.37 8.13 3esqA1 LEU 99 HA -0.17 -0.01 0.52 -0.75 4.35 3.93 3esqA1 LEU 99 HB2 -0.05 0.11 0.19 -0.04 1.64 1.84 3esqA1 LEU 99 HB3 -0.05 0.06 0.02 -0.04 1.64 1.62 3esqA1 LEU 99 HG 0.04 0.01 0.03 -0.04 1.64 1.68 3esqA1 LEU 99 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.91 3esqA1 LEU 99 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.66 3esqA1 ALA 100 H -0.07 0.56 0.03 -0.55 8.40 8.38 3esqA1 ALA 100 HA -0.04 0.02 0.25 -0.75 4.34 3.81 3esqA1 ALA 100 HB3 -0.04 0.00 0.14 -0.04 1.41 1.47 3esqA1 ASP 101 H 0.02 0.62 -0.29 -0.55 8.40 8.20 3esqA1 ASP 101 HA 0.03 0.01 0.32 -0.75 4.63 4.24 3esqA1 ASP 101 HB2 0.06 -0.01 0.08 -0.04 2.71 2.80 3esqA1 ASP 101 HB3 -0.04 0.12 0.11 -0.04 2.70 2.85 3esqA1 ARG 102 H -0.06 0.39 -0.61 -0.55 8.46 7.62 3esqA1 ARG 102 HA -0.05 0.12 0.78 -0.75 4.34 4.43 3esqA1 ARG 102 HB2 -0.14 0.09 0.16 -0.04 1.90 1.97 3esqA1 ARG 102 HB3 -0.10 -0.10 0.16 -0.04 1.80 1.71 3esqA1 ARG 102 HG2 -0.08 -0.02 0.01 -0.04 1.67 1.54 3esqA1 ARG 102 HG3 -0.10 0.03 -0.17 -0.04 1.67 1.39 3esqA1 ARG 102 HD2 -0.13 -0.04 -0.02 -0.04 3.22 2.99 3esqA1 ARG 102 HD3 -0.26 0.04 -0.02 -0.04 3.22 2.94 3esqA1 ASP 103 H -0.02 0.44 -0.37 -0.55 8.40 7.89 3esqA1 ASP 103 HA -0.02 0.05 0.25 -0.75 4.63 4.16 3esqA1 ASP 103 HB2 -0.02 0.14 -0.11 -0.04 2.71 2.68 3esqA1 ASP 103 HB3 -0.01 -0.04 0.18 -0.04 2.70 2.79 3esqA1 VAL 104 H -0.04 0.53 -0.25 -0.55 8.24 7.93 3esqA1 VAL 104 HA -0.02 0.19 0.79 -0.75 4.13 4.34 3esqA1 VAL 104 HB -0.06 -0.03 -0.00 -0.04 2.12 1.98 3esqA1 VAL 104 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.64 3esqA1 VAL 104 HG23 -0.05 0.05 -0.19 -0.04 0.95 0.72 3esqA1 ASP 105 H -0.02 0.28 -0.08 -0.55 8.40 8.04 3esqA1 ASP 105 HA -0.05 0.07 0.78 -0.75 4.63 4.67 3esqA1 ASP 105 HB2 -0.03 -0.01 -0.04 -0.04 2.71 2.58 3esqA1 ASP 105 HB3 -0.02 0.04 0.11 -0.04 2.70 2.79 3esqA1 LEU 106 H -0.04 0.15 0.03 -0.55 8.37 7.96 3esqA1 LEU 106 HA 0.01 0.04 0.53 -0.75 4.35 4.18 3esqA1 LEU 106 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 3esqA1 LEU 106 HB3 0.03 0.03 0.01 -0.04 1.64 1.66 3esqA1 LEU 106 HG -0.00 0.06 -0.05 -0.04 1.64 1.60 3esqA1 LEU 106 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 3esqA1 LEU 106 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 3esqA1 ASP 107 H 0.03 0.56 0.42 -0.55 8.40 8.86 3esqA1 ASP 107 HA 0.04 0.15 0.67 -0.75 4.63 4.73 3esqA1 ASP 107 HB2 0.04 0.01 0.10 -0.04 2.71 2.82 3esqA1 ASP 107 HB3 0.07 0.01 0.08 -0.04 2.70 2.82 3esqA1 GLY 108 H 0.08 0.31 0.19 -0.55 8.43 8.47 3esqA1 GLY 108 HA2 0.05 0.10 0.49 -0.51 4.01 4.14 3esqA1 GLY 108 HA3 0.27 0.05 0.25 -0.51 4.01 4.06 3esqA1 ILE 109 H -0.11 0.31 0.09 -0.55 8.25 7.99 3esqA1 ILE 109 HA 0.18 0.09 0.71 -0.75 4.18 4.41 3esqA1 ILE 109 HB 0.02 0.00 0.09 -0.04 1.89 1.96 3esqA1 ILE 109 HG12 0.06 0.01 0.00 -0.04 1.49 1.53 3esqA1 ILE 109 HG13 0.01 -0.04 -0.50 -0.04 1.21 0.65 3esqA1 ILE 109 HG23 0.16 -0.02 -0.12 -0.04 0.93 0.90 3esqA1 ILE 109 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 3esqA1 TYR 110 H 0.35 0.71 0.19 -0.55 8.29 8.99 3esqA1 TYR 110 HA 0.13 0.13 0.79 -0.75 4.56 4.86 3esqA1 TYR 110 HB2 0.12 0.08 0.16 -0.04 3.06 3.38 3esqA1 TYR 110 HB3 0.06 -0.07 0.05 -0.04 2.98 2.97 3esqA1 TYR 110 HD2 0.06 -0.00 -0.12 -0.04 7.15 7.05 3esqA1 TYR 110 HE2 0.03 0.02 -0.10 -0.04 6.85 6.75 3esqA1 TYR 111 H -0.02 0.35 0.21 -0.55 8.29 8.28 3esqA1 TYR 111 HA 0.07 0.22 0.88 -0.75 4.56 4.97 3esqA1 TYR 111 HB2 -0.31 -0.00 0.03 -0.04 3.06 2.74 3esqA1 TYR 111 HB3 0.14 0.03 -0.20 -0.04 2.98 2.90 3esqA1 TYR 111 HD2 -0.21 -0.01 -0.23 -0.04 7.15 6.65 3esqA1 TYR 111 HE2 -0.10 0.02 -0.04 -0.04 6.85 6.69 3esqA1 CYS 112 H 0.05 0.50 0.30 -0.55 8.50 8.80 3esqA1 CYS 112 HA -0.19 0.26 0.83 -0.75 4.58 4.73 3esqA1 CYS 112 HB2 0.04 0.11 -0.16 -0.04 2.97 2.91 3esqA1 CYS 112 HB3 0.04 -0.05 0.14 -0.04 2.97 3.06 3esqA1 PRO 113 HA -0.24 0.25 0.61 -0.51 4.44 4.54 3esqA1 PRO 113 HB2 -0.75 0.00 0.06 -0.04 2.28 1.55 3esqA1 PRO 113 HB3 -0.27 -0.00 0.06 -0.04 2.02 1.77 3esqA1 PRO 113 HG2 -0.82 0.10 -0.05 -0.04 2.03 1.21 3esqA1 PRO 113 HG3 -0.28 0.08 0.02 -0.04 2.03 1.81 3esqA1 PRO 113 HD2 -0.57 0.09 0.21 -0.04 3.68 3.37 3esqA1 PRO 113 HD3 -0.58 0.23 -0.04 -0.04 3.65 3.22 3esqA1 HIS 114 H -0.16 -0.06 -0.35 -0.55 8.41 7.30 3esqA1 HIS 114 HA 0.11 0.30 0.45 -0.75 4.63 4.72 3esqA1 HIS 114 HB2 0.01 -0.18 -0.02 -0.04 3.26 3.03 3esqA1 HIS 114 HB3 0.03 0.27 0.01 -0.04 3.20 3.47 3esqA1 HIS 114 HD2 0.14 0.18 -0.04 -0.04 6.97 7.20 3esqA1 HIS 114 HE1 -0.03 0.01 0.02 -0.04 7.75 7.71 3esqA1 HIS 115 H 0.23 0.55 0.34 -0.55 8.41 8.98 3esqA1 HIS 115 HA 0.07 0.10 0.36 -0.75 4.63 4.41 3esqA1 HIS 115 HB2 0.04 0.04 -0.00 -0.04 3.26 3.29 3esqA1 HIS 115 HB3 0.04 -0.05 -0.01 -0.04 3.20 3.13 3esqA1 HIS 115 HD2 0.05 -0.04 0.06 -0.04 6.97 7.00 3esqA1 HIS 115 HE1 0.03 0.06 -0.03 -0.04 7.75 7.77 3esqA1 PRO 116 HA 0.01 -0.04 0.06 -0.51 4.44 3.96 3esqA1 PRO 116 HB2 -0.01 0.09 -0.11 -0.04 2.28 2.21 3esqA1 PRO 116 HB3 -0.04 -0.01 0.03 -0.04 2.02 1.96 3esqA1 PRO 116 HG2 -0.26 0.04 0.05 -0.04 2.03 1.82 3esqA1 PRO 116 HG3 -0.14 0.06 0.07 -0.04 2.03 1.98 3esqA1 PRO 116 HD2 -0.96 0.08 0.20 -0.04 3.68 2.95 3esqA1 PRO 116 HD3 -0.19 0.14 0.14 -0.04 3.65 3.70 3esqA1 GLN 117 H 0.56 0.03 -0.35 -0.55 8.47 8.17 3esqA1 GLN 117 HA 0.09 0.30 0.88 -0.75 4.36 4.87 3esqA1 GLN 117 HB2 0.24 -0.06 -0.01 -0.04 2.15 2.28 3esqA1 GLN 117 HB3 0.08 0.05 0.13 -0.04 2.02 2.23 3esqA1 GLN 117 HG2 0.07 0.08 -0.07 -0.04 2.40 2.45 3esqA1 GLN 117 HG3 0.12 -0.10 -0.18 -0.04 2.39 2.18 3esqA1 GLN 117 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.96 3esqA1 GLN 117 HE22 0.05 0.04 -0.02 -0.04 7.69 7.71 3esqA1 GLY 118 H 0.15 0.34 -0.34 -0.55 8.43 8.03 3esqA1 GLY 118 HA2 0.01 -0.05 0.09 -0.51 4.01 3.55 3esqA1 GLY 118 HA3 0.09 0.02 0.22 -0.51 4.01 3.83 3esqA1 SER 119 H -0.02 0.25 0.24 -0.55 8.46 8.39 3esqA1 SER 119 HA -0.00 0.10 0.62 -0.75 4.49 4.46 3esqA1 SER 119 HB2 -0.04 0.08 0.01 -0.04 3.95 3.96 3esqA1 SER 119 HB3 -0.02 -0.05 0.08 -0.04 3.93 3.90 3esqA1 VAL 120 H 0.03 0.42 -0.00 -0.55 8.24 8.14 3esqA1 VAL 120 HA 0.02 0.12 0.80 -0.75 4.13 4.32 3esqA1 VAL 120 HB 0.22 0.00 0.15 -0.04 2.12 2.45 3esqA1 VAL 120 HG13 0.15 -0.05 -0.07 -0.04 0.97 0.96 3esqA1 VAL 120 HG23 0.02 0.03 -0.08 -0.04 0.95 0.88 3esqA1 GLU 121 H -0.01 0.21 0.12 -0.55 8.60 8.38 3esqA1 GLU 121 HA -0.01 0.16 0.16 -0.75 4.29 3.84 3esqA1 GLU 121 HB2 -0.02 0.07 0.14 -0.04 2.09 2.23 3esqA1 GLU 121 HB3 -0.05 -0.09 0.13 -0.04 1.99 1.94 3esqA1 GLU 121 HG2 -0.04 0.04 -0.06 -0.04 2.34 2.24 3esqA1 GLU 121 HG3 -0.02 0.04 0.03 -0.04 2.34 2.35 3esqA1 GLU 122 H -0.16 0.05 -0.09 -0.55 8.60 7.86 3esqA1 GLU 122 HA -0.25 0.08 0.34 -0.75 4.29 3.70 3esqA1 GLU 122 HB2 -0.33 -0.00 0.08 -0.04 2.09 1.80 3esqA1 GLU 122 HB3 -0.82 -0.05 -0.03 -0.04 1.99 1.05 3esqA1 GLU 122 HG2 -1.66 0.00 -0.23 -0.04 2.34 0.42 3esqA1 GLU 122 HG3 -0.45 0.04 0.05 -0.04 2.34 1.95 3esqA1 PHE 123 H -0.08 0.43 -0.44 -0.55 8.34 7.70 3esqA1 PHE 123 HA 0.15 0.14 0.72 -0.75 4.62 4.86 3esqA1 PHE 123 HB2 -0.01 0.04 -0.01 -0.04 3.15 3.13 3esqA1 PHE 123 HB3 -0.02 -0.01 -0.04 -0.04 3.06 2.94 3esqA1 PHE 123 HD2 -0.07 0.06 -0.13 -0.04 7.28 7.10 3esqA1 PHE 123 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.27 3esqA1 PHE 123 HZ 0.02 -0.04 -0.02 -0.04 7.32 7.23 3esqA1 ARG 124 H 0.05 0.44 -0.07 -0.55 8.46 8.33 3esqA1 ARG 124 HA 0.11 0.03 0.66 -0.75 4.34 4.38 3esqA1 ARG 124 HB2 0.05 0.01 -0.17 -0.04 1.90 1.76 3esqA1 ARG 124 HB3 0.02 0.05 0.15 -0.04 1.80 1.98 3esqA1 ARG 124 HG2 0.03 -0.03 -0.24 -0.04 1.67 1.39 3esqA1 ARG 124 HG3 0.06 -0.11 -0.16 -0.04 1.67 1.42 3esqA1 ARG 124 HD2 0.02 0.18 -0.08 -0.04 3.22 3.30 3esqA1 ARG 124 HD3 0.01 -0.09 -0.03 -0.04 3.22 3.06 3esqA1 GLN 125 H 0.08 0.34 0.09 -0.55 8.47 8.43 3esqA1 GLN 125 HA -0.02 0.03 0.43 -0.75 4.36 4.04 3esqA1 GLN 125 HB2 -0.09 0.07 0.09 -0.04 2.15 2.17 3esqA1 GLN 125 HB3 -0.04 0.30 -0.15 -0.04 2.02 2.08 3esqA1 GLN 125 HG2 -0.03 0.00 -0.38 -0.04 2.40 1.94 3esqA1 GLN 125 HG3 -0.29 -0.12 -0.55 -0.04 2.39 1.39 3esqA1 GLN 125 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.78 3esqA1 GLN 125 HE22 0.02 0.10 -0.22 -0.04 7.69 7.54 3esqA1 VAL 126 H -0.05 0.16 0.14 -0.55 8.24 7.94 3esqA1 VAL 126 HA -0.08 0.02 0.73 -0.75 4.13 4.05 3esqA1 VAL 126 HB -0.06 0.02 0.13 -0.04 2.12 2.17 3esqA1 VAL 126 HG13 -0.09 0.00 -0.12 -0.04 0.97 0.71 3esqA1 VAL 126 HG23 -0.03 0.00 0.10 -0.04 0.95 0.98 3esqA1 CYS 127 H -0.19 0.17 0.13 -0.55 8.50 8.06 3esqA1 CYS 127 HA -0.24 0.28 0.75 -0.75 4.58 4.62 3esqA1 CYS 127 HB2 -0.31 -0.10 0.14 -0.04 2.97 2.66 3esqA1 CYS 127 HB3 -0.50 0.19 -0.28 -0.04 2.97 2.34 3esqA1 ASP 128 H -0.17 0.14 0.16 -0.55 8.40 7.99 3esqA1 ASP 128 HA -0.38 0.27 0.81 -0.75 4.63 4.58 3esqA1 ASP 128 HB2 -0.10 0.00 0.06 -0.04 2.71 2.64 3esqA1 ASP 128 HB3 -0.06 -0.01 -0.05 -0.04 2.70 2.54 3esqA1 CYS 129 H -0.07 -0.01 0.03 -0.55 8.50 7.90 3esqA1 CYS 129 HA 0.02 0.11 0.82 -0.75 4.58 4.78 3esqA1 CYS 129 HB2 0.04 0.01 0.01 -0.04 2.97 2.98 3esqA1 CYS 129 HB3 0.02 0.07 -0.06 -0.04 2.97 2.96 3esqA1 ARG 130 H 0.01 0.08 -0.26 -0.55 8.46 7.73 3esqA1 ARG 130 HA 0.08 -0.01 0.49 -0.75 4.34 4.15 3esqA1 ARG 130 HB2 0.08 -0.06 0.03 -0.04 1.90 1.91 3esqA1 ARG 130 HB3 0.16 0.02 0.07 -0.04 1.80 2.01 3esqA1 ARG 130 HG2 0.07 0.23 -0.11 -0.04 1.67 1.82 3esqA1 ARG 130 HG3 0.07 -0.09 0.06 -0.04 1.67 1.67 3esqA1 ARG 130 HD2 0.05 0.16 0.02 -0.04 3.22 3.40 3esqA1 ARG 130 HD3 -0.00 -0.04 0.00 -0.04 3.22 3.14 3esqA1 LYS 131 H 0.06 0.08 0.16 -0.55 8.42 8.17 3esqA1 LYS 131 HA 0.02 0.23 0.41 -0.75 4.32 4.23 3esqA1 LYS 131 HB2 0.03 -0.14 0.03 -0.04 1.87 1.75 3esqA1 LYS 131 HB3 0.00 0.16 -0.12 -0.04 1.79 1.79 3esqA1 LYS 131 HG2 0.01 0.14 -0.03 -0.04 1.46 1.55 3esqA1 LYS 131 HG3 0.04 -0.06 0.02 -0.04 1.46 1.43 3esqA1 LYS 131 HD2 0.02 0.02 -0.06 -0.04 1.69 1.62 3esqA1 LYS 131 HD3 0.04 0.07 -0.09 -0.04 1.68 1.65 3esqA1 LYS 131 HE2 0.06 -0.18 -0.01 -0.04 2.99 2.83 3esqA1 LYS 131 HE3 0.04 -0.06 -0.00 -0.04 2.99 2.93 3esqA1 PRO 132 HA -0.04 0.16 0.30 -0.51 4.44 4.35 3esqA1 PRO 132 HB2 -0.11 0.08 -0.05 -0.04 2.28 2.16 3esqA1 PRO 132 HB3 -0.07 -0.10 0.08 -0.04 2.02 1.89 3esqA1 PRO 132 HG2 -0.27 0.09 -0.07 -0.04 2.03 1.74 3esqA1 PRO 132 HG3 -0.11 -0.00 0.03 -0.04 2.03 1.91 3esqA1 PRO 132 HD2 -0.10 0.14 -0.03 -0.04 3.68 3.65 3esqA1 PRO 132 HD3 -0.05 0.01 0.41 -0.04 3.65 3.97 3esqA1 HIS 133 H -0.01 0.60 0.19 -0.55 8.41 8.64 3esqA1 HIS 133 HA -0.03 0.13 0.51 -0.75 4.63 4.48 3esqA1 HIS 133 HB2 -0.02 -0.14 -0.40 -0.04 3.26 2.66 3esqA1 HIS 133 HB3 -0.03 0.13 0.01 -0.04 3.20 3.27 3esqA1 HIS 133 HD2 -0.03 0.02 0.05 -0.04 6.97 6.96 3esqA1 HIS 133 HE1 -0.04 -0.08 0.02 -0.04 7.75 7.61 3esqA1 PRO 134 HA -0.05 0.07 0.46 -0.51 4.44 4.41 3esqA1 PRO 134 HB2 -0.09 -0.04 0.04 -0.04 2.28 2.16 3esqA1 PRO 134 HB3 -0.07 0.25 0.09 -0.04 2.02 2.24 3esqA1 PRO 134 HG2 -0.02 -0.01 -0.10 -0.04 2.03 1.86 3esqA1 PRO 134 HG3 -0.03 0.13 -0.06 -0.04 2.03 2.03 3esqA1 PRO 134 HD2 0.06 0.07 0.18 -0.04 3.68 3.95 3esqA1 PRO 134 HD3 -0.01 0.21 0.22 -0.04 3.65 4.04 3esqA1 GLY 135 H 0.03 0.34 -0.45 -0.55 8.43 7.80 3esqA1 GLY 135 HA2 -0.02 0.06 0.18 -0.51 4.01 3.72 3esqA1 GLY 135 HA3 -0.01 0.10 0.15 -0.51 4.01 3.74 3esqA1 MET 136 H -0.01 0.20 -0.15 -0.55 8.47 7.97 3esqA1 MET 136 HA -0.04 0.07 0.36 -0.75 4.52 4.16 3esqA1 MET 136 HB2 0.01 0.03 -0.03 -0.04 2.15 2.11 3esqA1 MET 136 HB3 0.05 0.03 -0.06 -0.04 2.03 2.00 3esqA1 MET 136 HG2 0.12 0.02 -0.10 -0.04 2.63 2.63 3esqA1 MET 136 HG3 0.05 0.07 -0.02 -0.04 2.56 2.62 3esqA1 MET 136 HE3 0.07 0.00 -0.26 -0.04 2.10 1.88 3esqA1 LEU 137 H -0.13 0.28 -0.26 -0.55 8.37 7.71 3esqA1 LEU 137 HA -0.22 0.04 0.34 -0.75 4.35 3.75 3esqA1 LEU 137 HB2 -0.28 0.20 0.07 -0.04 1.64 1.59 3esqA1 LEU 137 HB3 -0.64 0.06 -0.09 -0.04 1.64 0.93 3esqA1 LEU 137 HG -0.65 -0.03 -0.09 -0.04 1.64 0.83 3esqA1 LEU 137 HD13 -0.13 -0.05 -0.11 -0.04 0.93 0.60 3esqA1 LEU 137 HD23 -0.51 0.04 -0.17 -0.04 0.89 0.20 3esqA1 LEU 138 H -0.11 0.47 -0.09 -0.55 8.37 8.09 3esqA1 LEU 138 HA -0.05 0.11 0.61 -0.75 4.35 4.26 3esqA1 LEU 138 HB2 -0.04 0.05 0.01 -0.04 1.64 1.62 3esqA1 LEU 138 HB3 -0.02 -0.00 -0.03 -0.04 1.64 1.54 3esqA1 LEU 138 HG -0.07 0.11 -0.13 -0.04 1.64 1.51 3esqA1 LEU 138 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 3esqA1 LEU 138 HD23 -0.06 0.02 -0.02 -0.04 0.89 0.79 3esqA1 SER 139 H -0.09 0.54 -0.13 -0.55 8.46 8.24 3esqA1 SER 139 HA 0.04 0.06 0.46 -0.75 4.49 4.29 3esqA1 SER 139 HB2 -0.15 0.07 0.11 -0.04 3.95 3.94 3esqA1 SER 139 HB3 0.17 -0.02 -0.01 -0.04 3.93 4.04 3esqA1 ALA 140 H -0.32 0.41 -0.23 -0.55 8.40 7.71 3esqA1 ALA 140 HA 0.05 0.03 0.36 -0.75 4.34 4.03 3esqA1 ALA 140 HB3 -0.18 0.03 0.02 -0.04 1.41 1.23 3esqA1 ARG 141 H 0.06 0.49 -0.22 -0.55 8.46 8.24 3esqA1 ARG 141 HA 0.13 -0.05 0.39 -0.75 4.34 4.05 3esqA1 ARG 141 HB2 0.07 0.08 0.15 -0.04 1.90 2.17 3esqA1 ARG 141 HB3 0.04 0.11 0.19 -0.04 1.80 2.09 3esqA1 ARG 141 HG2 0.04 -0.05 -0.16 -0.04 1.67 1.46 3esqA1 ARG 141 HG3 0.04 0.09 0.07 -0.04 1.67 1.83 3esqA1 ARG 141 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3esqA1 ARG 141 HD3 -0.00 0.03 0.02 -0.04 3.22 3.22 3esqA1 ASP 142 H 0.08 0.48 -0.22 -0.55 8.40 8.19 3esqA1 ASP 142 HA 0.10 0.05 0.42 -0.75 4.63 4.45 3esqA1 ASP 142 HB2 0.11 0.08 0.13 -0.04 2.71 2.99 3esqA1 ASP 142 HB3 0.10 -0.04 0.02 -0.04 2.70 2.73 3esqA1 TYR 143 H 0.24 0.36 -0.26 -0.55 8.29 8.08 3esqA1 TYR 143 HA 0.08 0.03 0.41 -0.75 4.56 4.32 3esqA1 TYR 143 HB2 0.16 -0.00 0.10 -0.04 3.06 3.28 3esqA1 TYR 143 HB3 0.17 0.02 0.17 -0.04 2.98 3.30 3esqA1 TYR 143 HD2 0.12 -0.00 -0.03 -0.04 7.15 7.20 3esqA1 TYR 143 HE2 0.05 0.01 0.01 -0.04 6.85 6.88 3esqA1 LEU 144 H 0.17 0.53 -0.04 -0.55 8.37 8.48 3esqA1 LEU 144 HA -0.08 0.14 0.52 -0.75 4.35 4.18 3esqA1 LEU 144 HB2 0.10 0.06 -0.03 -0.04 1.64 1.74 3esqA1 LEU 144 HB3 0.04 -0.00 -0.00 -0.04 1.64 1.64 3esqA1 LEU 144 HG 0.37 -0.08 -0.12 -0.04 1.64 1.77 3esqA1 LEU 144 HD13 0.16 -0.02 -0.17 -0.04 0.93 0.86 3esqA1 LEU 144 HD23 0.06 0.04 -0.02 -0.04 0.89 0.93 3esqA1 HIS 145 H 0.12 0.17 -0.43 -0.55 8.41 7.72 3esqA1 HIS 145 HA 0.02 0.10 0.34 -0.75 4.63 4.34 3esqA1 HIS 145 HB2 -0.02 0.00 -0.06 -0.04 3.26 3.15 3esqA1 HIS 145 HB3 -0.02 0.09 0.19 -0.04 3.20 3.42 3esqA1 HIS 145 HD2 0.01 0.00 0.01 -0.04 6.97 6.94 3esqA1 HIS 145 HE1 -0.00 0.02 0.01 -0.04 7.75 7.73 3esqA1 ILE 146 H 0.02 0.30 0.14 -0.55 8.25 8.16 3esqA1 ILE 146 HA -0.03 0.28 0.47 -0.75 4.18 4.14 3esqA1 ILE 146 HB 0.12 -0.11 0.05 -0.04 1.89 1.91 3esqA1 ILE 146 HG12 -0.01 0.10 -0.23 -0.04 1.49 1.31 3esqA1 ILE 146 HG13 0.05 -0.03 -0.25 -0.04 1.21 0.95 3esqA1 ILE 146 HG23 0.11 -0.01 -0.28 -0.04 0.93 0.71 3esqA1 ILE 146 HD13 -0.01 -0.05 -0.35 -0.04 0.88 0.43 3esqA1 ASP 147 H -0.05 0.66 0.14 -0.55 8.40 8.61 3esqA1 ASP 147 HA -0.08 0.07 0.72 -0.75 4.63 4.59 3esqA1 ASP 147 HB2 -0.07 0.11 -0.06 -0.04 2.71 2.66 3esqA1 ASP 147 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.60 3esqA1 MET 148 H -0.01 0.25 0.11 -0.55 8.47 8.27 3esqA1 MET 148 HA 0.10 0.00 0.13 -0.75 4.52 3.99 3esqA1 MET 148 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 3esqA1 MET 148 HB3 -0.03 0.12 -0.23 -0.04 2.03 1.85 3esqA1 MET 148 HG2 0.01 0.09 0.04 -0.04 2.63 2.73 3esqA1 MET 148 HG3 -0.02 0.11 0.02 -0.04 2.56 2.63 3esqA1 MET 148 HE3 -0.30 0.01 -0.15 -0.04 2.10 1.62 3esqA1 ALA 149 H -0.02 0.06 0.01 -0.55 8.40 7.90 3esqA1 ALA 149 HA -0.06 0.18 0.53 -0.75 4.34 4.23 3esqA1 ALA 149 HB3 -0.03 0.01 0.10 -0.04 1.41 1.44 3esqA1 ALA 150 H -0.01 0.09 -0.45 -0.55 8.40 7.49 3esqA1 ALA 150 HA -0.02 0.13 0.62 -0.75 4.34 4.32 3esqA1 ALA 150 HB3 0.03 0.01 0.08 -0.04 1.41 1.48 3esqA1 SER 151 H -0.03 0.37 -0.30 -0.55 8.46 7.96 3esqA1 SER 151 HA 0.21 0.25 0.95 -0.75 4.49 5.15 3esqA1 SER 151 HB2 0.19 0.04 0.13 -0.04 3.95 4.27 3esqA1 SER 151 HB3 0.28 0.01 0.20 -0.04 3.93 4.37 3esqA1 TYR 152 H 0.23 0.50 0.42 -0.55 8.29 8.90 3esqA1 TYR 152 HA -0.11 0.37 0.94 -0.75 4.56 5.00 3esqA1 TYR 152 HB2 -0.16 -0.07 0.15 -0.04 3.06 2.94 3esqA1 TYR 152 HB3 -0.15 -0.04 -0.05 -0.04 2.98 2.70 3esqA1 TYR 152 HD2 -0.32 -0.01 -0.09 -0.04 7.15 6.69 3esqA1 TYR 152 HE2 -0.32 0.05 -0.10 -0.04 6.85 6.44 3esqA1 MET 153 H 0.01 0.58 0.38 -0.55 8.47 8.89 3esqA1 MET 153 HA 0.18 0.18 0.89 -0.75 4.52 5.01 3esqA1 MET 153 HB2 -0.02 0.01 0.02 -0.04 2.15 2.12 3esqA1 MET 153 HB3 -0.02 -0.02 0.13 -0.04 2.03 2.07 3esqA1 MET 153 HG2 -0.03 0.16 -0.10 -0.04 2.63 2.62 3esqA1 MET 153 HG3 0.02 -0.08 -0.45 -0.04 2.56 2.01 3esqA1 MET 153 HE3 0.05 -0.02 -0.16 -0.04 2.10 1.93 3esqA1 VAL 154 H 0.09 0.53 0.25 -0.55 8.24 8.57 3esqA1 VAL 154 HA 0.05 0.44 1.12 -0.75 4.13 4.98 3esqA1 VAL 154 HB 0.05 -0.04 0.14 -0.04 2.12 2.22 3esqA1 VAL 154 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.79 3esqA1 VAL 154 HG23 0.03 0.03 -0.20 -0.04 0.95 0.77 3esqA1 GLY 155 H 0.04 0.72 0.38 -0.55 8.43 9.03 3esqA1 GLY 155 HA2 0.04 0.06 0.64 -0.51 4.01 4.25 3esqA1 GLY 155 HA3 0.03 -0.05 0.31 -0.51 4.01 3.79 3esqA1 ASP 156 H 0.02 0.12 0.15 -0.55 8.40 8.13 3esqA1 ASP 156 HA 0.02 0.28 1.09 -0.75 4.63 5.27 3esqA1 ASP 156 HB2 0.00 0.09 0.25 -0.04 2.71 3.00 3esqA1 ASP 156 HB3 0.00 0.11 0.05 -0.04 2.70 2.82 3esqA1 LYS 157 H 0.01 0.06 -0.01 -0.55 8.42 7.93 3esqA1 LYS 157 HA 0.00 0.33 1.12 -0.75 4.32 5.02 3esqA1 LYS 157 HB2 0.01 -0.05 0.06 -0.04 1.87 1.85 3esqA1 LYS 157 HB3 0.00 -0.09 0.09 -0.04 1.79 1.75 3esqA1 LYS 157 HG2 -0.00 0.16 -0.03 -0.04 1.46 1.55 3esqA1 LYS 157 HG3 0.00 -0.05 -0.18 -0.04 1.46 1.20 3esqA1 LYS 157 HD2 0.01 -0.05 0.02 -0.04 1.69 1.62 3esqA1 LYS 157 HD3 -0.00 0.07 0.03 -0.04 1.68 1.74 3esqA1 LYS 157 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 3esqA1 LYS 157 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 3esqA1 LEU 158 H -0.00 0.21 0.18 -0.55 8.37 8.21 3esqA1 LEU 158 HA -0.01 0.17 0.44 -0.75 4.35 4.20 3esqA1 LEU 158 HB2 -0.01 -0.04 0.08 -0.04 1.64 1.64 3esqA1 LEU 158 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.67 3esqA1 LEU 158 HG -0.02 0.00 -0.33 -0.04 1.64 1.25 3esqA1 LEU 158 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.69 3esqA1 LEU 158 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 3esqA1 GLU 159 H -0.01 0.09 -0.22 -0.55 8.60 7.91 3esqA1 GLU 159 HA -0.03 0.12 0.28 -0.75 4.29 3.91 3esqA1 GLU 159 HB2 -0.01 0.09 -0.38 -0.04 2.09 1.75 3esqA1 GLU 159 HB3 -0.01 0.03 -0.01 -0.04 1.99 1.96 3esqA1 GLU 159 HG2 0.01 -0.17 -0.12 -0.04 2.34 2.02 3esqA1 GLU 159 HG3 0.01 0.01 -0.27 -0.04 2.34 2.04 3esqA1 ASP 160 H -0.00 0.25 -0.48 -0.55 8.40 7.63 3esqA1 ASP 160 HA -0.01 0.06 0.47 -0.75 4.63 4.41 3esqA1 ASP 160 HB2 0.01 0.19 0.03 -0.04 2.71 2.90 3esqA1 ASP 160 HB3 0.01 0.07 -0.14 -0.04 2.70 2.60 3esqA1 MET 161 H -0.01 0.29 -0.10 -0.55 8.47 8.10 3esqA1 MET 161 HA -0.03 0.07 0.30 -0.75 4.52 4.10 3esqA1 MET 161 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 3esqA1 MET 161 HB3 -0.02 0.18 -0.22 -0.04 2.03 1.93 3esqA1 MET 161 HG2 -0.00 -0.05 -0.09 -0.04 2.63 2.45 3esqA1 MET 161 HG3 0.00 0.21 -0.12 -0.04 2.56 2.62 3esqA1 MET 161 HE3 0.00 0.03 -0.37 -0.04 2.10 1.73 3esqA1 GLN 162 H -0.03 0.49 -0.07 -0.55 8.47 8.31 3esqA1 GLN 162 HA -0.05 0.10 0.41 -0.75 4.36 4.07 3esqA1 GLN 162 HB2 -0.05 -0.07 0.06 -0.04 2.15 2.05 3esqA1 GLN 162 HB3 -0.06 0.05 -0.01 -0.04 2.02 1.95 3esqA1 GLN 162 HG2 -0.04 0.05 -0.02 -0.04 2.40 2.36 3esqA1 GLN 162 HG3 -0.03 0.04 -0.04 -0.04 2.39 2.32 3esqA1 GLN 162 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.82 3esqA1 GLN 162 HE22 -0.04 0.06 -0.04 -0.04 7.69 7.63 3esqA1 ALA 163 H -0.05 0.33 -0.30 -0.55 8.40 7.84 3esqA1 ALA 163 HA -0.06 0.24 0.33 -0.75 4.34 4.10 3esqA1 ALA 163 HB3 -0.05 -0.05 -0.02 -0.04 1.41 1.25 3esqA1 ALA 164 H -0.07 0.37 -0.32 -0.55 8.40 7.82 3esqA1 ALA 164 HA -0.17 -0.02 0.30 -0.75 4.34 3.69 3esqA1 ALA 164 HB3 -0.09 0.05 0.04 -0.04 1.41 1.37 3esqA1 VAL 165 H -0.07 0.53 -0.06 -0.55 8.24 8.09 3esqA1 VAL 165 HA -0.07 0.11 0.38 -0.75 4.13 3.80 3esqA1 VAL 165 HB -0.05 0.07 0.10 -0.04 2.12 2.20 3esqA1 VAL 165 HG13 -0.05 0.00 0.09 -0.04 0.97 0.97 3esqA1 VAL 165 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.83 3esqA1 ALA 166 H -0.07 0.42 -0.24 -0.55 8.40 7.97 3esqA1 ALA 166 HA -0.05 0.03 0.46 -0.75 4.34 4.03 3esqA1 ALA 166 HB3 -0.05 0.01 0.11 -0.04 1.41 1.43 3esqA1 ALA 167 H -0.11 0.37 -0.26 -0.55 8.40 7.86 3esqA1 ALA 167 HA -0.09 0.06 0.51 -0.75 4.34 4.07 3esqA1 ALA 167 HB3 -0.20 -0.03 0.03 -0.04 1.41 1.17 3esqA1 ASN 168 H -0.08 0.30 -0.63 -0.55 8.53 7.57 3esqA1 ASN 168 HA -0.07 0.12 0.17 -0.75 4.76 4.23 3esqA1 ASN 168 HB2 -0.05 -0.00 -0.26 -0.04 2.88 2.53 3esqA1 ASN 168 HB3 -0.05 0.00 0.14 -0.04 2.79 2.85 3esqA1 ASN 168 HD21 -0.03 -0.03 0.01 -0.04 7.03 6.95 3esqA1 ASN 168 HD22 -0.03 -0.05 0.03 -0.04 7.74 7.65 3esqA1 VAL 169 H -0.11 0.47 -0.18 -0.55 8.24 7.87 3esqA1 VAL 169 HA -0.07 0.14 0.28 -0.75 4.13 3.74 3esqA1 VAL 169 HB -0.13 -0.10 -0.06 -0.04 2.12 1.79 3esqA1 VAL 169 HG13 -0.03 -0.03 -0.43 -0.04 0.97 0.44 3esqA1 VAL 169 HG23 -0.26 -0.02 -0.15 -0.04 0.95 0.47 3esqA1 GLY 170 H -0.11 0.48 0.27 -0.55 8.43 8.53 3esqA1 GLY 170 HA2 -0.13 -0.07 0.40 -0.51 4.01 3.70 3esqA1 GLY 170 HA3 -0.19 0.39 0.47 -0.51 4.01 4.17 3esqA1 THR 171 H -0.38 0.43 0.01 -0.55 8.28 7.79 3esqA1 THR 171 HA -0.37 0.18 1.04 -0.75 4.39 4.48 3esqA1 THR 171 HB -1.16 -0.03 0.03 -0.04 4.32 3.12 3esqA1 THR 171 HG23 -1.23 -0.02 -0.17 -0.04 1.22 -0.25 3esqA1 LYS 172 H -0.27 0.20 0.20 -0.55 8.42 8.00 3esqA1 LYS 172 HA -0.10 0.11 0.84 -0.75 4.32 4.41 3esqA1 LYS 172 HB2 -0.08 -0.10 0.27 -0.04 1.87 1.92 3esqA1 LYS 172 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.70 3esqA1 LYS 172 HG2 -0.09 -0.08 -0.14 -0.04 1.46 1.11 3esqA1 LYS 172 HG3 -0.13 0.10 -0.19 -0.04 1.46 1.20 3esqA1 LYS 172 HD2 -0.06 -0.01 0.06 -0.04 1.69 1.64 3esqA1 LYS 172 HD3 -0.07 -0.05 -0.05 -0.04 1.68 1.46 3esqA1 LYS 172 HE2 -0.06 -0.05 0.10 -0.04 2.99 2.94 3esqA1 LYS 172 HE3 -0.05 0.04 0.05 -0.04 2.99 2.99 3esqA1 VAL 173 H -0.02 0.82 0.40 -0.55 8.24 8.89 3esqA1 VAL 173 HA 0.10 0.21 0.98 -0.75 4.13 4.67 3esqA1 VAL 173 HB 0.07 -0.01 0.10 -0.04 2.12 2.24 3esqA1 VAL 173 HG13 0.23 -0.02 -0.23 -0.04 0.97 0.91 3esqA1 VAL 173 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.65 3esqA1 LEU 174 H 0.10 0.80 0.40 -0.55 8.37 9.13 3esqA1 LEU 174 HA 0.04 0.19 0.86 -0.75 4.35 4.69 3esqA1 LEU 174 HB2 0.06 0.15 0.13 -0.04 1.64 1.93 3esqA1 LEU 174 HB3 0.05 -0.04 -0.06 -0.04 1.64 1.55 3esqA1 LEU 174 HG 0.02 0.01 -0.20 -0.04 1.64 1.44 3esqA1 LEU 174 HD13 0.03 -0.03 -0.25 -0.04 0.93 0.63 3esqA1 LEU 174 HD23 0.02 0.01 -0.22 -0.04 0.89 0.65 3esqA1 VAL 175 H 0.04 0.42 0.30 -0.55 8.24 8.45 3esqA1 VAL 175 HA 0.05 0.40 0.93 -0.75 4.13 4.75 3esqA1 VAL 175 HB 0.03 -0.05 -0.05 -0.04 2.12 2.00 3esqA1 VAL 175 HG13 0.05 -0.01 -0.37 -0.04 0.97 0.60 3esqA1 VAL 175 HG23 0.02 0.01 -0.17 -0.04 0.95 0.78 3esqA1 ARG 176 H 0.02 0.41 0.11 -0.55 8.46 8.45 3esqA1 ARG 176 HA 0.01 0.14 0.66 -0.75 4.34 4.40 3esqA1 ARG 176 HB2 0.01 0.05 0.22 -0.04 1.90 2.14 3esqA1 ARG 176 HB3 0.01 -0.02 0.19 -0.04 1.80 1.94 3esqA1 ARG 176 HG2 0.02 -0.02 -0.11 -0.04 1.67 1.52 3esqA1 ARG 176 HG3 0.02 0.09 -0.24 -0.04 1.67 1.51 3esqA1 ARG 176 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.05 3esqA1 ARG 176 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 3esqA1 THR 177 H 0.01 0.00 -0.22 -0.55 8.28 7.52 3esqA1 THR 177 HA -0.01 0.13 0.39 -0.75 4.39 4.15 3esqA1 THR 177 HB -0.02 -0.08 0.03 -0.04 4.32 4.21 3esqA1 THR 177 HG23 0.01 0.06 0.12 -0.04 1.22 1.36 3esqA1 GLY 178 H -0.01 0.09 -0.31 -0.55 8.43 7.66 3esqA1 GLY 178 HA2 -0.05 0.13 1.07 -0.51 4.01 4.65 3esqA1 GLY 178 HA3 -0.03 -0.18 0.49 -0.51 4.01 3.78 3esqA1 LYS 179 H -0.02 -0.02 0.14 -0.55 8.42 7.97 3esqA1 LYS 179 HA -0.01 0.11 0.41 -0.75 4.32 4.07 3esqA1 LYS 179 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 3esqA1 LYS 179 HB3 -0.01 0.12 -0.01 -0.04 1.79 1.85 3esqA1 LYS 179 HG2 -0.02 -0.11 0.10 -0.04 1.46 1.39 3esqA1 LYS 179 HG3 -0.01 -0.07 0.04 -0.04 1.46 1.37 3esqA1 LYS 179 HD2 -0.01 0.06 0.03 -0.04 1.69 1.73 3esqA1 LYS 179 HD3 -0.02 0.07 0.02 -0.04 1.68 1.71 3esqA1 LYS 179 HE2 -0.03 -0.06 0.01 -0.04 2.99 2.87 3esqA1 LYS 179 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.96 3esqA1 PRO 180 HA 0.00 0.04 0.53 -0.51 4.44 4.51 3esqA1 PRO 180 HB2 -0.00 -0.03 0.12 -0.04 2.28 2.33 3esqA1 PRO 180 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 3esqA1 PRO 180 HG2 -0.00 -0.00 0.11 -0.04 2.03 2.10 3esqA1 PRO 180 HG3 -0.00 0.08 0.13 -0.04 2.03 2.20 3esqA1 PRO 180 HD2 -0.01 -0.01 0.23 -0.04 3.68 3.85 3esqA1 PRO 180 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 3esqA1 ILE 181 H 0.00 0.07 0.22 -0.55 8.25 8.00 3esqA1 ILE 181 HA 0.00 0.04 0.25 -0.75 4.18 3.72 3esqA1 ILE 181 HB 0.01 -0.08 0.04 -0.04 1.89 1.82 3esqA1 ILE 181 HG12 0.01 -0.02 0.05 -0.04 1.49 1.49 3esqA1 ILE 181 HG13 0.01 -0.01 -0.22 -0.04 1.21 0.95 3esqA1 ILE 181 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 3esqA1 ILE 181 HD13 0.02 -0.00 -0.10 -0.04 0.88 0.76 3esqA1 THR 182 H 0.00 -0.02 0.21 -0.55 8.28 7.93 3esqA1 THR 182 HA 0.00 0.28 0.68 -0.75 4.39 4.60 3esqA1 THR 182 HB 0.00 0.05 0.19 -0.04 4.32 4.52 3esqA1 THR 182 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 3esqA1 PRO 183 HA 0.01 0.16 0.52 -0.51 4.44 4.62 3esqA1 PRO 183 HB2 0.00 0.03 -0.02 -0.04 2.28 2.26 3esqA1 PRO 183 HB3 0.01 0.10 0.09 -0.04 2.02 2.17 3esqA1 PRO 183 HG2 0.00 0.06 0.09 -0.04 2.03 2.14 3esqA1 PRO 183 HG3 0.00 0.11 0.08 -0.04 2.03 2.19 3esqA1 PRO 183 HD2 0.00 0.02 0.24 -0.04 3.68 3.90 3esqA1 PRO 183 HD3 0.00 0.22 0.24 -0.04 3.65 4.08 3esqA1 GLU 184 H 0.00 0.12 -0.09 -0.55 8.60 8.08 3esqA1 GLU 184 HA -0.00 0.18 0.49 -0.75 4.29 4.20 3esqA1 GLU 184 HB2 -0.00 -0.10 0.09 -0.04 2.09 2.03 3esqA1 GLU 184 HB3 -0.01 0.06 0.02 -0.04 1.99 2.02 3esqA1 GLU 184 HG2 -0.00 0.04 0.03 -0.04 2.34 2.36 3esqA1 GLU 184 HG3 -0.00 0.08 0.02 -0.04 2.34 2.40 3esqA1 ALA 185 H 0.00 0.03 -0.22 -0.55 8.40 7.66 3esqA1 ALA 185 HA -0.00 0.01 0.36 -0.75 4.34 3.96 3esqA1 ALA 185 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 3esqA1 GLU 186 H 0.01 0.34 -0.28 -0.55 8.60 8.12 3esqA1 GLU 186 HA 0.03 0.03 0.29 -0.75 4.29 3.88 3esqA1 GLU 186 HB2 0.02 -0.01 0.01 -0.04 2.09 2.07 3esqA1 GLU 186 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3esqA1 GLU 186 HG2 0.03 0.09 -0.24 -0.04 2.34 2.17 3esqA1 GLU 186 HG3 0.03 -0.03 -0.06 -0.04 2.34 2.25 3esqA1 ASN 187 H 0.01 0.50 -0.16 -0.55 8.53 8.33 3esqA1 ASN 187 HA 0.01 0.04 0.50 -0.75 4.76 4.56 3esqA1 ASN 187 HB2 0.00 0.07 0.21 -0.04 2.88 3.12 3esqA1 ASN 187 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.71 3esqA1 ASN 187 HD21 0.00 -0.07 -0.09 -0.04 7.03 6.83 3esqA1 ASN 187 HD22 0.00 -0.07 -0.04 -0.04 7.74 7.59 3esqA1 ALA 188 H 0.00 0.29 -0.24 -0.55 8.40 7.91 3esqA1 ALA 188 HA -0.01 0.08 0.33 -0.75 4.34 3.99 3esqA1 ALA 188 HB3 -0.01 -0.05 0.01 -0.04 1.41 1.31 3esqA1 ALA 189 H 0.01 0.23 -0.41 -0.55 8.40 7.69 3esqA1 ALA 189 HA -0.00 -0.10 0.41 -0.75 4.34 3.89 3esqA1 ALA 189 HB3 0.05 0.03 -0.03 -0.04 1.41 1.41 3esqA1 ASP 190 H -0.04 0.17 0.35 -0.55 8.40 8.33 3esqA1 ASP 190 HA 0.07 0.17 0.90 -0.75 4.63 5.02 3esqA1 ASP 190 HB2 -0.31 -0.07 0.25 -0.04 2.71 2.54 3esqA1 ASP 190 HB3 -0.03 0.01 0.10 -0.04 2.70 2.74 3esqA1 TRP 191 H 0.12 0.52 0.35 -0.55 7.97 8.41 3esqA1 TRP 191 HA 0.02 0.23 0.93 -0.75 4.62 5.04 3esqA1 TRP 191 HB2 0.04 -0.09 -0.00 -0.04 3.23 3.14 3esqA1 TRP 191 HB3 0.03 -0.01 -0.07 -0.04 3.23 3.13 3esqA1 TRP 191 HD1 0.03 0.21 -0.56 -0.04 7.22 6.85 3esqA1 TRP 191 HE1 0.04 0.04 -0.08 -0.04 10.20 10.17 3esqA1 TRP 191 HE3 0.05 -0.09 -0.15 -0.04 7.59 7.36 3esqA1 TRP 191 HZ2 0.11 0.05 -0.07 -0.04 7.44 7.49 3esqA1 TRP 191 HZ3 -0.02 -0.03 -0.18 -0.04 7.13 6.85 3esqA1 TRP 191 HH2 0.16 0.09 -0.17 -0.04 7.19 7.22 3esqA1 VAL 192 H 0.15 0.26 0.11 -0.55 8.24 8.21 3esqA1 VAL 192 HA 0.11 0.25 0.89 -0.75 4.13 4.62 3esqA1 VAL 192 HB 0.05 -0.01 0.08 -0.04 2.12 2.19 3esqA1 VAL 192 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 3esqA1 VAL 192 HG23 0.07 0.01 -0.19 -0.04 0.95 0.80 3esqA1 LEU 193 H 0.09 0.73 0.27 -0.55 8.37 8.91 3esqA1 LEU 193 HA 0.02 0.23 0.97 -0.75 4.35 4.83 3esqA1 LEU 193 HB2 0.08 -0.03 -0.10 -0.04 1.64 1.54 3esqA1 LEU 193 HB3 0.04 -0.08 0.04 -0.04 1.64 1.59 3esqA1 LEU 193 HG 0.21 -0.02 -0.31 -0.04 1.64 1.48 3esqA1 LEU 193 HD13 0.17 -0.00 -0.23 -0.04 0.93 0.82 3esqA1 LEU 193 HD23 -0.04 0.06 -0.12 -0.04 0.89 0.75 3esqA1 ASN 194 H 0.01 0.21 0.14 -0.55 8.53 8.34 3esqA1 ASN 194 HA 0.01 0.10 0.50 -0.75 4.76 4.62 3esqA1 ASN 194 HB2 0.00 -0.01 0.12 -0.04 2.88 2.95 3esqA1 ASN 194 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 3esqA1 ASN 194 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 3esqA1 ASN 194 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 3esqA1 SER 195 H 0.02 0.21 -0.18 -0.55 8.46 7.97 3esqA1 SER 195 HA 0.02 0.13 0.75 -0.75 4.49 4.64 3esqA1 SER 195 HB2 0.01 0.19 -0.22 -0.04 3.95 3.89 3esqA1 SER 195 HB3 0.01 -0.02 -0.13 -0.04 3.93 3.75 3esqA1 LEU 196 H 0.03 0.28 0.12 -0.55 8.37 8.25 3esqA1 LEU 196 HA 0.03 0.10 0.42 -0.75 4.35 4.14 3esqA1 LEU 196 HB2 0.03 0.03 0.07 -0.04 1.64 1.73 3esqA1 LEU 196 HB3 0.03 0.04 0.11 -0.04 1.64 1.78 3esqA1 LEU 196 HG 0.02 -0.01 -0.22 -0.04 1.64 1.38 3esqA1 LEU 196 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 3esqA1 LEU 196 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 3esqA1 ALA 197 H 0.02 0.08 -0.33 -0.55 8.40 7.62 3esqA1 ALA 197 HA 0.01 0.11 0.29 -0.75 4.34 3.99 3esqA1 ALA 197 HB3 0.01 0.03 -0.06 -0.04 1.41 1.35 3esqA1 ASP 198 H 0.01 0.38 -0.50 -0.55 8.40 7.75 3esqA1 ASP 198 HA -0.01 0.13 0.53 -0.75 4.63 4.53 3esqA1 ASP 198 HB2 0.01 0.05 0.06 -0.04 2.71 2.78 3esqA1 ASP 198 HB3 -0.02 0.02 0.11 -0.04 2.70 2.77 3esqA1 LEU 199 H 0.00 0.51 -0.35 -0.55 8.37 7.99 3esqA1 LEU 199 HA 0.06 0.01 0.20 -0.75 4.35 3.85 3esqA1 LEU 199 HB2 0.01 -0.09 0.08 -0.04 1.64 1.60 3esqA1 LEU 199 HB3 -0.05 0.12 0.09 -0.04 1.64 1.76 3esqA1 LEU 199 HG -0.19 0.03 -0.24 -0.04 1.64 1.20 3esqA1 LEU 199 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 3esqA1 LEU 199 HD23 -0.20 -0.00 -0.10 -0.04 0.89 0.56 3esqA1 PRO 200 HA -0.03 0.11 0.32 -0.51 4.44 4.33 3esqA1 PRO 200 HB2 -0.00 0.00 -0.01 -0.04 2.28 2.23 3esqA1 PRO 200 HB3 0.01 0.08 -0.01 -0.04 2.02 2.06 3esqA1 PRO 200 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3esqA1 PRO 200 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 3esqA1 PRO 200 HD2 -0.01 0.22 -0.17 -0.04 3.68 3.68 3esqA1 PRO 200 HD3 -0.03 0.13 0.08 -0.04 3.65 3.78 3esqA1 GLN 201 H -0.01 0.16 -0.25 -0.55 8.47 7.82 3esqA1 GLN 201 HA -0.01 0.07 0.43 -0.75 4.36 4.10 3esqA1 GLN 201 HB2 -0.02 0.05 0.07 -0.04 2.15 2.20 3esqA1 GLN 201 HB3 -0.03 0.01 -0.07 -0.04 2.02 1.88 3esqA1 GLN 201 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.33 3esqA1 GLN 201 HG3 -0.02 -0.02 -0.00 -0.04 2.39 2.32 3esqA1 GLN 201 HE21 -0.00 0.03 -0.03 -0.04 6.97 6.92 3esqA1 GLN 201 HE22 -0.00 -0.01 -0.07 -0.04 7.69 7.57 3esqA1 ALA 202 H -0.03 0.39 -0.16 -0.55 8.40 8.05 3esqA1 ALA 202 HA -0.18 -0.00 0.46 -0.75 4.34 3.86 3esqA1 ALA 202 HB3 -0.23 0.00 0.04 -0.04 1.41 1.18 3esqA1 ILE 203 H 0.05 0.56 -0.11 -0.55 8.25 8.20 3esqA1 ILE 203 HA 0.35 0.04 0.41 -0.75 4.18 4.22 3esqA1 ILE 203 HB 0.01 0.04 0.08 -0.04 1.89 1.98 3esqA1 ILE 203 HG12 -0.19 0.01 -0.06 -0.04 1.49 1.21 3esqA1 ILE 203 HG13 0.00 -0.01 -0.05 -0.04 1.21 1.11 3esqA1 ILE 203 HG23 0.23 0.01 -0.18 -0.04 0.93 0.95 3esqA1 ILE 203 HD13 -0.93 -0.02 -0.12 -0.04 0.88 -0.23 3esqA1 LYS 204 H 0.05 0.58 0.00 -0.55 8.42 8.49 3esqA1 LYS 204 HA 0.07 0.04 0.54 -0.75 4.32 4.22 3esqA1 LYS 204 HB2 0.02 0.01 0.13 -0.04 1.87 1.99 3esqA1 LYS 204 HB3 0.02 -0.06 -0.02 -0.04 1.79 1.69 3esqA1 LYS 204 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 3esqA1 LYS 204 HG3 0.05 0.07 0.05 -0.04 1.46 1.59 3esqA1 LYS 204 HD2 0.02 -0.06 -0.24 -0.04 1.69 1.37 3esqA1 LYS 204 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 3esqA1 LYS 204 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.85 3esqA1 LYS 204 HE3 0.02 0.02 -0.03 -0.04 2.99 2.96 3esqA1 LYS 205 H -0.01 0.44 -0.41 -0.55 8.42 7.89 3esqA1 LYS 205 HA -0.01 0.05 0.50 -0.75 4.32 4.12 3esqA1 LYS 205 HB2 -0.05 -0.08 0.04 -0.04 1.87 1.74 3esqA1 LYS 205 HB3 -0.09 0.11 0.14 -0.04 1.79 1.91 3esqA1 LYS 205 HG2 -0.10 -0.09 0.03 -0.04 1.46 1.26 3esqA1 LYS 205 HG3 -0.09 0.03 0.05 -0.04 1.46 1.40 3esqA1 LYS 205 HD2 -0.02 0.03 0.04 -0.04 1.69 1.70 3esqA1 LYS 205 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 3esqA1 LYS 205 HE2 -0.05 -0.04 0.01 -0.04 2.99 2.87 3esqA1 LYS 205 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.91