============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 35 1.000 21.673 4.536 51.554 -99.200 -91.000 PHE 40 1.000 3.210 8.085 42.999 -99.200 -91.000 PHE 42 1.000 11.706 15.738 42.365 -99.200 -91.000 PHE 45 1.000 8.701 17.849 37.077 -99.200 -91.000 TYR 54 0.840 6.762 27.327 28.897 -99.200 -91.000 HIS 68 0.900 22.392 23.119 32.129 -99.200 -91.000 TYR 70 0.840 23.205 12.611 36.133 -99.200 -91.000 TRP 79 1.040 21.558 17.915 49.171 -99.200 -91.000 TRP6 79 1.020 21.625 15.731 48.270 -99.200 -91.000 TYR 97 0.840 20.475 24.869 43.949 -99.200 -91.000 TYR 98 0.840 11.656 27.730 42.441 -99.200 -91.000 TRP 109 1.040 18.581 26.637 51.183 -99.200 -91.000 TRP6 109 1.020 20.625 27.342 50.222 -99.200 -91.000 TRP 118 1.040 4.809 27.137 44.415 -99.200 -91.000 TRP6 118 1.020 6.902 27.987 45.122 -99.200 -91.000 TRP 122 1.040 2.125 16.565 39.190 -99.200 -91.000 TRP6 122 1.020 3.176 16.704 37.072 -99.200 -91.000 HIS 123 0.900 -0.775 22.293 44.091 -99.200 -91.000 TRP 124 1.040 8.362 24.888 41.132 -99.200 -91.000 TRP6 124 1.020 9.358 23.940 39.208 -99.200 -91.000 TRP 129 1.040 9.186 24.579 33.539 -99.200 -91.000 TRP6 129 1.020 9.211 22.240 33.190 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pagA1 LEU 1 HA -0.46 -0.03 0.19 -0.75 4.35 3.30 2pagA1 LEU 1 HB2 -0.24 0.01 0.04 -0.04 1.64 1.42 2pagA1 LEU 1 HB3 -0.17 -0.02 0.07 -0.04 1.64 1.47 2pagA1 LEU 1 HG -0.35 0.03 -0.32 -0.04 1.64 0.96 2pagA1 LEU 1 HD13 -1.22 -0.01 -0.04 -0.04 0.93 -0.38 2pagA1 LEU 1 HD23 -0.05 0.02 -0.04 -0.04 0.89 0.77 2pagA1 GLU 2 H -0.15 0.22 0.10 -0.55 8.60 8.23 2pagA1 GLU 2 HA -0.16 0.08 0.39 -0.75 4.29 3.85 2pagA1 GLU 2 HB2 -0.09 0.02 0.14 -0.04 2.09 2.13 2pagA1 GLU 2 HB3 -0.09 0.00 0.08 -0.04 1.99 1.94 2pagA1 GLU 2 HG2 -0.07 0.01 -0.04 -0.04 2.34 2.19 2pagA1 GLU 2 HG3 -0.07 0.02 0.06 -0.04 2.34 2.30 2pagA1 GLU 3 H -0.13 0.14 -0.20 -0.55 8.60 7.87 2pagA1 GLU 3 HA -0.09 0.09 0.34 -0.75 4.29 3.88 2pagA1 GLU 3 HB2 -0.10 -0.03 0.04 -0.04 2.09 1.96 2pagA1 GLU 3 HB3 -0.08 0.06 -0.07 -0.04 1.99 1.86 2pagA1 GLU 3 HG2 -0.07 -0.07 0.04 -0.04 2.34 2.20 2pagA1 GLU 3 HG3 -0.06 0.04 0.01 -0.04 2.34 2.28 2pagA1 VAL 4 H -0.18 0.12 -0.21 -0.55 8.24 7.43 2pagA1 VAL 4 HA -0.10 0.08 0.39 -0.75 4.13 3.75 2pagA1 VAL 4 HB -0.30 0.05 0.06 -0.04 2.12 1.89 2pagA1 VAL 4 HG13 0.16 0.01 -0.10 -0.04 0.97 1.00 2pagA1 VAL 4 HG23 -0.07 -0.00 0.00 -0.04 0.95 0.83 2pagA1 ILE 5 H -0.31 0.53 -0.19 -0.55 8.25 7.74 2pagA1 ILE 5 HA -0.07 0.02 0.34 -0.75 4.18 3.72 2pagA1 ILE 5 HB -0.19 0.06 0.13 -0.04 1.89 1.85 2pagA1 ILE 5 HG12 -0.29 -0.02 -0.05 -0.04 1.49 1.09 2pagA1 ILE 5 HG13 -0.78 0.07 0.01 -0.04 1.21 0.47 2pagA1 ILE 5 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 2pagA1 ILE 5 HD13 -0.21 -0.02 -0.09 -0.04 0.88 0.51 2pagA1 GLU 6 H -0.12 0.57 -0.12 -0.55 8.60 8.37 2pagA1 GLU 6 HA -0.08 0.00 0.39 -0.75 4.29 3.85 2pagA1 GLU 6 HB2 -0.08 -0.03 0.11 -0.04 2.09 2.06 2pagA1 GLU 6 HB3 -0.09 0.13 0.18 -0.04 1.99 2.16 2pagA1 GLU 6 HG2 -0.07 0.03 -0.28 -0.04 2.34 1.97 2pagA1 GLU 6 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 2pagA1 GLN 7 H -0.12 0.46 -0.20 -0.55 8.47 8.07 2pagA1 GLN 7 HA -0.13 0.00 0.35 -0.75 4.36 3.83 2pagA1 GLN 7 HB2 -0.12 0.04 0.12 -0.04 2.15 2.15 2pagA1 GLN 7 HB3 -0.16 0.08 0.11 -0.04 2.02 2.01 2pagA1 GLN 7 HG2 -0.23 0.03 -0.08 -0.04 2.40 2.09 2pagA1 GLN 7 HG3 -0.13 -0.03 0.02 -0.04 2.39 2.21 2pagA1 GLN 7 HE21 -0.12 0.01 -0.02 -0.04 6.97 6.80 2pagA1 GLN 7 HE22 -0.21 0.05 -0.02 -0.04 7.69 7.47 2pagA1 LEU 8 H -0.16 0.49 -0.14 -0.55 8.37 8.02 2pagA1 LEU 8 HA -0.43 0.05 0.43 -0.75 4.35 3.64 2pagA1 LEU 8 HB2 -0.10 0.09 0.18 -0.04 1.64 1.76 2pagA1 LEU 8 HB3 -0.27 -0.00 -0.04 -0.04 1.64 1.29 2pagA1 LEU 8 HG -0.22 -0.00 -0.03 -0.04 1.64 1.34 2pagA1 LEU 8 HD13 0.22 -0.03 -0.06 -0.04 0.93 1.01 2pagA1 LEU 8 HD23 -1.12 0.01 -0.08 -0.04 0.89 -0.34 2pagA1 ARG 9 H -0.11 0.63 0.01 -0.55 8.46 8.44 2pagA1 ARG 9 HA -0.07 0.01 0.39 -0.75 4.34 3.92 2pagA1 ARG 9 HB2 -0.06 0.02 0.14 -0.04 1.90 1.96 2pagA1 ARG 9 HB3 -0.04 -0.05 0.05 -0.04 1.80 1.72 2pagA1 ARG 9 HG2 -0.05 0.37 0.12 -0.04 1.67 2.07 2pagA1 ARG 9 HG3 -0.04 -0.11 -0.03 -0.04 1.67 1.45 2pagA1 ARG 9 HD2 -0.03 -0.06 0.04 -0.04 3.22 3.13 2pagA1 ARG 9 HD3 -0.00 0.16 0.10 -0.04 3.22 3.44 2pagA1 GLU 10 H -0.10 0.64 -0.12 -0.55 8.60 8.48 2pagA1 GLU 10 HA -0.05 0.05 0.55 -0.75 4.29 4.09 2pagA1 GLU 10 HB2 -0.08 0.10 0.09 -0.04 2.09 2.16 2pagA1 GLU 10 HB3 -0.05 -0.06 0.09 -0.04 1.99 1.92 2pagA1 GLU 10 HG2 -0.04 -0.04 0.02 -0.04 2.34 2.24 2pagA1 GLU 10 HG3 -0.06 0.05 0.07 -0.04 2.34 2.36 2pagA1 ALA 11 H -0.16 0.31 -0.42 -0.55 8.40 7.58 2pagA1 ALA 11 HA -0.05 0.07 0.71 -0.75 4.34 4.31 2pagA1 ALA 11 HB3 -0.32 -0.03 0.12 -0.04 1.41 1.14 2pagA1 ASN 12 H -0.06 0.21 -0.35 -0.55 8.53 7.78 2pagA1 ASN 12 HA 0.02 0.06 0.45 -0.75 4.76 4.54 2pagA1 ASN 12 HB2 -0.02 -0.01 0.19 -0.04 2.88 2.99 2pagA1 ASN 12 HB3 -0.01 0.04 0.13 -0.04 2.79 2.91 2pagA1 ASN 12 HD21 0.03 -0.04 -0.13 -0.04 7.03 6.84 2pagA1 ASN 12 HD22 0.01 -0.03 -0.16 -0.04 7.74 7.52 2pagA1 GLU 13 H 0.08 0.55 0.42 -0.55 8.60 9.10 2pagA1 GLU 13 HA 0.03 0.16 0.82 -0.75 4.29 4.55 2pagA1 GLU 13 HB2 0.05 -0.09 0.04 -0.04 2.09 2.05 2pagA1 GLU 13 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 2pagA1 GLU 13 HG2 0.04 0.01 0.06 -0.04 2.34 2.41 2pagA1 GLU 13 HG3 0.11 0.23 0.22 -0.04 2.34 2.85 2pagA1 PRO 14 HA 0.02 0.03 0.47 -0.51 4.44 4.45 2pagA1 PRO 14 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 2pagA1 PRO 14 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2pagA1 PRO 14 HG2 0.01 -0.01 0.10 -0.04 2.03 2.09 2pagA1 PRO 14 HG3 0.01 0.00 0.09 -0.04 2.03 2.09 2pagA1 PRO 14 HD2 0.02 0.06 0.27 -0.04 3.68 3.99 2pagA1 PRO 14 HD3 0.02 0.21 0.22 -0.04 3.65 4.06 2pagA1 VAL 15 H 0.02 0.22 0.18 -0.55 8.24 8.11 2pagA1 VAL 15 HA 0.02 0.17 0.68 -0.75 4.13 4.25 2pagA1 VAL 15 HB 0.04 -0.06 0.02 -0.04 2.12 2.08 2pagA1 VAL 15 HG13 0.05 0.05 -0.19 -0.04 0.97 0.83 2pagA1 VAL 15 HG23 0.04 -0.01 -0.27 -0.04 0.95 0.67 2pagA1 PRO 16 HA 0.01 0.06 0.43 -0.51 4.44 4.43 2pagA1 PRO 16 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 2pagA1 PRO 16 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2pagA1 PRO 16 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 2pagA1 PRO 16 HG3 0.01 0.04 0.06 -0.04 2.03 2.10 2pagA1 PRO 16 HD2 0.03 0.10 0.16 -0.04 3.68 3.92 2pagA1 PRO 16 HD3 0.02 0.16 0.18 -0.04 3.65 3.97 2pagA1 VAL 17 H 0.02 0.13 -0.14 -0.55 8.24 7.70 2pagA1 VAL 17 HA 0.01 0.22 0.90 -0.75 4.13 4.52 2pagA1 VAL 17 HB 0.02 -0.05 0.11 -0.04 2.12 2.15 2pagA1 VAL 17 HG13 0.01 0.03 -0.09 -0.04 0.97 0.88 2pagA1 VAL 17 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 2pagA1 PRO 18 HA 0.03 0.02 0.41 -0.51 4.44 4.39 2pagA1 PRO 18 HB2 0.02 -0.03 0.01 -0.04 2.28 2.23 2pagA1 PRO 18 HB3 0.02 0.06 0.08 -0.04 2.02 2.15 2pagA1 PRO 18 HG2 0.01 -0.01 0.06 -0.04 2.03 2.05 2pagA1 PRO 18 HG3 0.02 0.07 0.04 -0.04 2.03 2.11 2pagA1 PRO 18 HD2 0.01 0.02 0.18 -0.04 3.68 3.85 2pagA1 PRO 18 HD3 0.01 0.40 0.03 -0.04 3.65 4.05 2pagA1 LEU 19 H 0.04 0.17 0.17 -0.55 8.37 8.20 2pagA1 LEU 19 HA 0.02 0.02 0.55 -0.75 4.35 4.20 2pagA1 LEU 19 HB2 0.05 0.14 0.09 -0.04 1.64 1.88 2pagA1 LEU 19 HB3 0.04 -0.00 0.09 -0.04 1.64 1.73 2pagA1 LEU 19 HG 0.06 -0.01 0.01 -0.04 1.64 1.66 2pagA1 LEU 19 HD13 0.08 0.02 -0.19 -0.04 0.93 0.79 2pagA1 LEU 19 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2pagA1 GLU 20 H 0.02 0.05 0.13 -0.55 8.60 8.26 2pagA1 GLU 20 HA 0.01 0.19 0.80 -0.75 4.29 4.53 2pagA1 GLU 20 HB2 0.01 -0.09 0.01 -0.04 2.09 1.98 2pagA1 GLU 20 HB3 0.01 0.04 -0.02 -0.04 1.99 1.98 2pagA1 GLU 20 HG2 0.01 0.06 -0.10 -0.04 2.34 2.26 2pagA1 GLU 20 HG3 0.01 0.04 -0.07 -0.04 2.34 2.27 2pagA1 LEU 21 H 0.01 0.16 0.12 -0.55 8.37 8.11 2pagA1 LEU 21 HA 0.01 0.14 0.62 -0.75 4.35 4.37 2pagA1 LEU 21 HB2 0.01 -0.01 -0.01 -0.04 1.64 1.59 2pagA1 LEU 21 HB3 0.01 -0.05 0.08 -0.04 1.64 1.64 2pagA1 LEU 21 HG 0.01 0.19 -0.07 -0.04 1.64 1.72 2pagA1 LEU 21 HD13 0.00 -0.04 -0.29 -0.04 0.93 0.55 2pagA1 LEU 21 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 2pagA1 PRO 22 HA 0.01 0.05 0.53 -0.51 4.44 4.52 2pagA1 PRO 22 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.21 2pagA1 PRO 22 HB3 0.01 -0.03 -0.04 -0.04 2.02 1.91 2pagA1 PRO 22 HG2 -0.01 0.02 -0.16 -0.04 2.03 1.84 2pagA1 PRO 22 HG3 -0.01 -0.03 -0.05 -0.04 2.03 1.90 2pagA1 PRO 22 HD2 -0.00 0.23 0.24 -0.04 3.68 4.10 2pagA1 PRO 22 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 2pagA1 ASP 23 H 0.00 0.03 0.19 -0.55 8.40 8.07 2pagA1 ASP 23 HA 0.00 0.32 0.85 -0.75 4.63 5.04 2pagA1 ASP 23 HB2 0.00 -0.08 0.18 -0.04 2.71 2.77 2pagA1 ASP 23 HB3 0.00 0.17 0.08 -0.04 2.70 2.91 2pagA1 GLU 24 H 0.00 0.22 0.16 -0.55 8.60 8.43 2pagA1 GLU 24 HA -0.02 0.12 0.38 -0.75 4.29 4.01 2pagA1 GLU 24 HB2 0.01 -0.01 0.14 -0.04 2.09 2.19 2pagA1 GLU 24 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 2pagA1 GLU 24 HG2 -0.01 0.04 0.03 -0.04 2.34 2.37 2pagA1 GLU 24 HG3 0.01 0.01 0.10 -0.04 2.34 2.41 2pagA1 ASP 25 H 0.00 0.11 -0.15 -0.55 8.40 7.81 2pagA1 ASP 25 HA -0.00 0.10 0.41 -0.75 4.63 4.38 2pagA1 ASP 25 HB2 0.00 -0.02 0.06 -0.04 2.71 2.71 2pagA1 ASP 25 HB3 0.00 0.07 0.01 -0.04 2.70 2.74 2pagA1 GLN 26 H -0.00 0.11 -0.24 -0.55 8.47 7.79 2pagA1 GLN 26 HA 0.01 0.09 0.47 -0.75 4.36 4.17 2pagA1 GLN 26 HB2 -0.00 0.03 0.17 -0.04 2.15 2.30 2pagA1 GLN 26 HB3 0.01 0.09 0.00 -0.04 2.02 2.08 2pagA1 GLN 26 HG2 0.01 0.08 0.05 -0.04 2.40 2.50 2pagA1 GLN 26 HG3 0.01 -0.09 0.05 -0.04 2.39 2.32 2pagA1 GLN 26 HE21 0.01 0.06 0.01 -0.04 6.97 7.01 2pagA1 GLN 26 HE22 0.02 0.04 0.04 -0.04 7.69 7.74 2pagA1 LEU 27 H -0.02 0.36 -0.20 -0.55 8.37 7.95 2pagA1 LEU 27 HA -0.06 0.05 0.44 -0.75 4.35 4.03 2pagA1 LEU 27 HB2 -0.05 0.09 0.12 -0.04 1.64 1.76 2pagA1 LEU 27 HB3 -0.08 -0.02 -0.03 -0.04 1.64 1.47 2pagA1 LEU 27 HG -0.10 -0.01 -0.03 -0.04 1.64 1.46 2pagA1 LEU 27 HD13 -0.03 -0.00 -0.22 -0.04 0.93 0.64 2pagA1 LEU 27 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 2pagA1 VAL 28 H -0.02 0.46 -0.13 -0.55 8.24 8.00 2pagA1 VAL 28 HA -0.03 0.02 0.44 -0.75 4.13 3.80 2pagA1 VAL 28 HB -0.01 0.11 0.18 -0.04 2.12 2.36 2pagA1 VAL 28 HG13 -0.01 -0.01 -0.08 -0.04 0.97 0.83 2pagA1 VAL 28 HG23 -0.01 0.03 0.04 -0.04 0.95 0.97 2pagA1 GLU 29 H -0.01 0.45 -0.21 -0.55 8.60 8.28 2pagA1 GLU 29 HA 0.00 0.00 0.38 -0.75 4.29 3.92 2pagA1 GLU 29 HB2 0.01 0.19 0.20 -0.04 2.09 2.44 2pagA1 GLU 29 HB3 0.02 -0.03 0.02 -0.04 1.99 1.96 2pagA1 GLU 29 HG2 0.01 -0.04 0.05 -0.04 2.34 2.31 2pagA1 GLU 29 HG3 0.01 0.20 0.09 -0.04 2.34 2.60 2pagA1 ILE 30 H -0.03 0.42 -0.16 -0.55 8.25 7.94 2pagA1 ILE 30 HA -0.04 0.02 0.44 -0.75 4.18 3.85 2pagA1 ILE 30 HB -0.09 0.09 0.16 -0.04 1.89 2.01 2pagA1 ILE 30 HG12 -0.03 0.23 0.14 -0.04 1.49 1.79 2pagA1 ILE 30 HG13 -0.09 -0.08 0.05 -0.04 1.21 1.06 2pagA1 ILE 30 HG23 -0.16 -0.01 -0.12 -0.04 0.93 0.59 2pagA1 ILE 30 HD13 -0.08 0.01 0.05 -0.04 0.88 0.81 2pagA1 GLU 31 H -0.06 0.55 -0.08 -0.55 8.60 8.47 2pagA1 GLU 31 HA -0.05 -0.00 0.37 -0.75 4.29 3.85 2pagA1 GLU 31 HB2 -0.05 0.08 0.24 -0.04 2.09 2.31 2pagA1 GLU 31 HB3 -0.07 0.18 0.15 -0.04 1.99 2.21 2pagA1 GLU 31 HG2 -0.09 -0.10 0.04 -0.04 2.34 2.15 2pagA1 GLU 31 HG3 -0.08 0.24 0.08 -0.04 2.34 2.55 2pagA1 GLU 32 H -0.02 0.58 -0.09 -0.55 8.60 8.52 2pagA1 GLU 32 HA -0.00 0.00 0.45 -0.75 4.29 3.99 2pagA1 GLU 32 HB2 0.02 0.10 0.14 -0.04 2.09 2.31 2pagA1 GLU 32 HB3 0.05 -0.05 0.05 -0.04 1.99 2.00 2pagA1 GLU 32 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.24 2pagA1 GLU 32 HG3 -0.02 0.33 0.13 -0.04 2.34 2.74 2pagA1 GLN 33 H 0.02 0.51 -0.15 -0.55 8.47 8.30 2pagA1 GLN 33 HA 0.06 -0.01 0.43 -0.75 4.36 4.09 2pagA1 GLN 33 HB2 0.00 0.12 0.20 -0.04 2.15 2.43 2pagA1 GLN 33 HB3 0.03 -0.06 0.01 -0.04 2.02 1.96 2pagA1 GLN 33 HG2 0.04 -0.06 0.05 -0.04 2.40 2.39 2pagA1 GLN 33 HG3 0.03 0.19 0.10 -0.04 2.39 2.66 2pagA1 GLN 33 HE21 0.10 -0.04 -0.07 -0.04 6.97 6.92 2pagA1 GLN 33 HE22 0.04 0.00 -0.21 -0.04 7.69 7.48 2pagA1 LEU 34 H 0.05 0.42 -0.25 -0.55 8.37 8.04 2pagA1 LEU 34 HA 0.15 0.13 0.74 -0.75 4.35 4.61 2pagA1 LEU 34 HB2 0.07 0.04 0.02 -0.04 1.64 1.73 2pagA1 LEU 34 HB3 0.28 -0.02 0.05 -0.04 1.64 1.91 2pagA1 LEU 34 HG -0.00 -0.03 -0.10 -0.04 1.64 1.46 2pagA1 LEU 34 HD13 -0.09 -0.03 -0.14 -0.04 0.93 0.64 2pagA1 LEU 34 HD23 0.11 -0.00 0.01 -0.04 0.89 0.97 2pagA1 PHE 35 H 0.15 0.24 -0.38 -0.55 8.34 7.79 2pagA1 PHE 35 HA -0.01 -0.03 0.34 -0.75 4.62 4.17 2pagA1 PHE 35 HB2 -0.01 0.02 -0.18 -0.04 3.15 2.94 2pagA1 PHE 35 HB3 -0.04 0.05 0.19 -0.04 3.06 3.22 2pagA1 PHE 35 HD2 -0.03 0.07 0.08 -0.04 7.28 7.36 2pagA1 PHE 35 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.28 2pagA1 PHE 35 HZ -0.02 -0.05 -0.01 -0.04 7.32 7.20 2pagA1 ILE 36 H -0.04 0.50 0.01 -0.55 8.25 8.17 2pagA1 ILE 36 HA -0.07 0.12 0.71 -0.75 4.18 4.18 2pagA1 ILE 36 HB 0.06 0.21 -0.29 -0.04 1.89 1.83 2pagA1 ILE 36 HG12 0.08 0.03 -0.11 -0.04 1.49 1.45 2pagA1 ILE 36 HG13 0.01 -0.04 -0.03 -0.04 1.21 1.10 2pagA1 ILE 36 HG23 0.05 -0.04 -0.32 -0.04 0.93 0.58 2pagA1 ILE 36 HD13 -0.03 0.01 0.07 -0.04 0.88 0.88 2pagA1 ASN 37 H -0.04 0.22 0.09 -0.55 8.53 8.26 2pagA1 ASN 37 HA -0.06 0.12 0.83 -0.75 4.76 4.89 2pagA1 ASN 37 HB2 -0.06 0.01 -0.02 -0.04 2.88 2.76 2pagA1 ASN 37 HB3 -0.02 -0.01 0.08 -0.04 2.79 2.80 2pagA1 ASN 37 HD21 -0.01 -0.03 -0.03 -0.04 7.03 6.92 2pagA1 ASN 37 HD22 -0.05 0.01 -0.04 -0.04 7.74 7.62 2pagA1 ILE 38 H -0.07 0.13 0.05 -0.55 8.25 7.81 2pagA1 ILE 38 HA -0.06 0.18 0.55 -0.75 4.18 4.11 2pagA1 ILE 38 HB -0.15 -0.06 0.06 -0.04 1.89 1.69 2pagA1 ILE 38 HG12 -0.25 0.08 -0.11 -0.04 1.49 1.17 2pagA1 ILE 38 HG13 -0.13 -0.01 -0.10 -0.04 1.21 0.93 2pagA1 ILE 38 HG23 -0.46 0.03 -0.18 -0.04 0.93 0.29 2pagA1 ILE 38 HD13 -0.26 -0.00 -0.07 -0.04 0.88 0.51 2pagA1 PRO 39 HA 0.10 0.09 0.41 -0.51 4.44 4.53 2pagA1 PRO 39 HB2 0.16 -0.23 0.05 -0.04 2.28 2.21 2pagA1 PRO 39 HB3 0.11 0.07 0.06 -0.04 2.02 2.22 2pagA1 PRO 39 HG2 0.13 0.16 0.02 -0.04 2.03 2.30 2pagA1 PRO 39 HG3 0.08 0.15 0.16 -0.04 2.03 2.38 2pagA1 PRO 39 HD2 0.24 0.01 0.16 -0.04 3.68 4.05 2pagA1 PRO 39 HD3 0.08 0.32 0.29 -0.04 3.65 4.30 2pagA1 PHE 40 H 0.23 0.20 0.17 -0.55 8.34 8.39 2pagA1 PHE 40 HA 0.05 0.14 0.36 -0.75 4.62 4.43 2pagA1 PHE 40 HB2 0.05 0.08 0.15 -0.04 3.15 3.39 2pagA1 PHE 40 HB3 0.08 -0.05 0.15 -0.04 3.06 3.20 2pagA1 PHE 40 HD2 0.09 -0.01 -0.11 -0.04 7.28 7.21 2pagA1 PHE 40 HE2 0.10 0.01 -0.04 -0.04 7.38 7.41 2pagA1 PHE 40 HZ 0.08 0.03 -0.03 -0.04 7.32 7.35 2pagA1 VAL 41 H 0.29 0.16 -0.05 -0.55 8.24 8.09 2pagA1 VAL 41 HA 0.21 0.10 0.43 -0.75 4.13 4.13 2pagA1 VAL 41 HB 0.15 0.02 0.10 -0.04 2.12 2.35 2pagA1 VAL 41 HG13 0.19 -0.01 -0.02 -0.04 0.97 1.09 2pagA1 VAL 41 HG23 0.38 0.03 0.06 -0.04 0.95 1.38 2pagA1 PHE 42 H 0.15 0.14 -0.32 -0.55 8.34 7.76 2pagA1 PHE 42 HA -0.24 0.01 0.42 -0.75 4.62 4.06 2pagA1 PHE 42 HB2 -0.13 -0.06 0.06 -0.04 3.15 2.98 2pagA1 PHE 42 HB3 -0.09 0.20 0.02 -0.04 3.06 3.15 2pagA1 PHE 42 HD2 -0.14 -0.06 0.06 -0.04 7.28 7.11 2pagA1 PHE 42 HE2 -0.16 0.07 -0.08 -0.04 7.38 7.17 2pagA1 PHE 42 HZ -0.22 0.23 0.04 -0.04 7.32 7.33 2pagA1 LYS 43 H -0.03 0.59 -0.22 -0.55 8.42 8.20 2pagA1 LYS 43 HA -0.16 0.02 0.34 -0.75 4.32 3.76 2pagA1 LYS 43 HB2 -0.14 0.12 -0.04 -0.04 1.87 1.77 2pagA1 LYS 43 HB3 -0.28 0.12 0.09 -0.04 1.79 1.68 2pagA1 LYS 43 HG2 -0.14 -0.03 -0.15 -0.04 1.46 1.10 2pagA1 LYS 43 HG3 -0.12 -0.05 0.00 -0.04 1.46 1.25 2pagA1 LYS 43 HD2 -0.06 -0.05 -0.04 -0.04 1.69 1.49 2pagA1 LYS 43 HD3 -0.09 0.03 -0.04 -0.04 1.68 1.54 2pagA1 LYS 43 HE2 -0.09 0.05 -0.04 -0.04 2.99 2.86 2pagA1 LYS 43 HE3 -0.09 -0.04 -0.04 -0.04 2.99 2.78 2pagA1 GLU 44 H -0.17 0.46 -0.21 -0.55 8.60 8.13 2pagA1 GLU 44 HA -0.03 0.02 0.38 -0.75 4.29 3.92 2pagA1 GLU 44 HB2 -0.24 0.01 0.09 -0.04 2.09 1.91 2pagA1 GLU 44 HB3 0.25 0.12 0.17 -0.04 1.99 2.49 2pagA1 GLU 44 HG2 0.58 0.00 -0.19 -0.04 2.34 2.69 2pagA1 GLU 44 HG3 0.18 0.00 -0.00 -0.04 2.34 2.48 2pagA1 PHE 45 H 0.12 0.49 -0.19 -0.55 8.34 8.20 2pagA1 PHE 45 HA -0.08 -0.02 0.38 -0.75 4.62 4.16 2pagA1 PHE 45 HB2 -0.88 -0.11 0.06 -0.04 3.15 2.18 2pagA1 PHE 45 HB3 -0.09 0.23 0.22 -0.04 3.06 3.38 2pagA1 PHE 45 HD2 -0.41 -0.01 -0.12 -0.04 7.28 6.70 2pagA1 PHE 45 HE2 0.23 0.07 -0.05 -0.04 7.38 7.59 2pagA1 PHE 45 HZ -0.07 0.07 -0.05 -0.04 7.32 7.23 2pagA1 LEU 46 H 0.22 0.57 -0.10 -0.55 8.37 8.51 2pagA1 LEU 46 HA 0.01 0.03 0.42 -0.75 4.35 4.06 2pagA1 LEU 46 HB2 -0.05 0.09 0.12 -0.04 1.64 1.76 2pagA1 LEU 46 HB3 -0.03 -0.07 0.01 -0.04 1.64 1.50 2pagA1 LEU 46 HG 0.12 0.13 0.04 -0.04 1.64 1.89 2pagA1 LEU 46 HD13 -0.42 -0.03 -0.09 -0.04 0.93 0.35 2pagA1 LEU 46 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 2pagA1 LEU 47 H 0.02 0.48 -0.29 -0.55 8.37 8.03 2pagA1 LEU 47 HA -0.00 0.13 0.49 -0.75 4.35 4.21 2pagA1 LEU 47 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 2pagA1 LEU 47 HB3 0.01 -0.06 0.07 -0.04 1.64 1.62 2pagA1 LEU 47 HG -0.04 0.08 -0.05 -0.04 1.64 1.59 2pagA1 LEU 47 HD13 -0.05 -0.04 -0.11 -0.04 0.93 0.69 2pagA1 LEU 47 HD23 -0.01 -0.01 -0.30 -0.04 0.89 0.53 2pagA1 THR 48 H 0.05 0.28 -0.32 -0.55 8.28 7.74 2pagA1 THR 48 HA 0.04 0.24 1.13 -0.75 4.39 5.05 2pagA1 THR 48 HB 0.11 -0.07 0.04 -0.04 4.32 4.36 2pagA1 THR 48 HG23 0.12 0.00 -0.11 -0.04 1.22 1.19 2pagA1 VAL 49 H -0.10 0.57 0.21 -0.55 8.24 8.37 2pagA1 VAL 49 HA 0.00 0.22 0.91 -0.75 4.13 4.52 2pagA1 VAL 49 HB 0.04 0.00 0.15 -0.04 2.12 2.27 2pagA1 VAL 49 HG13 0.17 -0.01 -0.20 -0.04 0.97 0.89 2pagA1 VAL 49 HG23 -0.35 0.01 -0.05 -0.04 0.95 0.52 2pagA1 SER 50 H -0.11 0.27 0.10 -0.55 8.46 8.17 2pagA1 SER 50 HA -0.02 0.17 0.46 -0.75 4.49 4.34 2pagA1 SER 50 HB2 0.02 0.05 0.29 -0.04 3.95 4.27 2pagA1 SER 50 HB3 -0.06 -0.07 0.20 -0.04 3.93 3.96 2pagA1 ASP 51 H 0.03 0.03 -0.72 -0.55 8.40 7.19 2pagA1 ASP 51 HA 0.05 0.13 0.58 -0.75 4.63 4.63 2pagA1 ASP 51 HB2 0.03 0.19 -0.18 -0.04 2.71 2.71 2pagA1 ASP 51 HB3 0.02 -0.08 -0.55 -0.04 2.70 2.06 2pagA1 VAL 52 H 0.15 0.39 -0.22 -0.55 8.24 8.02 2pagA1 VAL 52 HA 0.08 0.09 0.66 -0.75 4.13 4.21 2pagA1 VAL 52 HB 0.21 0.12 0.11 -0.04 2.12 2.52 2pagA1 VAL 52 HG13 -0.16 -0.03 -0.26 -0.04 0.97 0.49 2pagA1 VAL 52 HG23 -0.02 -0.06 -0.08 -0.04 0.95 0.75 2pagA1 VAL 53 H 0.11 0.18 0.22 -0.55 8.24 8.21 2pagA1 VAL 53 HA 0.30 0.17 0.85 -0.75 4.13 4.69 2pagA1 VAL 53 HB 0.10 0.11 0.24 -0.04 2.12 2.53 2pagA1 VAL 53 HG13 0.11 -0.01 -0.09 -0.04 0.97 0.94 2pagA1 VAL 53 HG23 0.10 0.01 -0.11 -0.04 0.95 0.91 2pagA1 TYR 54 H 0.45 0.34 0.13 -0.55 8.29 8.66 2pagA1 TYR 54 HA 0.02 0.08 0.55 -0.75 4.56 4.46 2pagA1 TYR 54 HB2 -0.24 0.15 -0.22 -0.04 3.06 2.71 2pagA1 TYR 54 HB3 -0.55 -0.06 -0.14 -0.04 2.98 2.19 2pagA1 TYR 54 HD2 -0.28 0.16 -0.13 -0.04 7.15 6.87 2pagA1 TYR 54 HE2 -0.10 -0.01 -0.00 -0.04 6.85 6.69 2pagA1 GLY 55 H -0.97 0.13 0.14 -0.55 8.43 7.19 2pagA1 GLY 55 HA2 -0.48 0.05 0.35 -0.51 4.01 3.42 2pagA1 GLY 55 HA3 -0.28 -0.01 0.45 -0.51 4.01 3.67 2pagA1 SER 56 H 0.03 0.12 0.20 -0.55 8.46 8.27 2pagA1 SER 56 HA 0.03 0.20 0.83 -0.75 4.49 4.79 2pagA1 SER 56 HB2 0.03 -0.04 0.18 -0.04 3.95 4.08 2pagA1 SER 56 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2pagA1 LEU 57 H 0.20 0.31 -0.01 -0.55 8.37 8.32 2pagA1 LEU 57 HA 0.06 0.16 0.91 -0.75 4.35 4.74 2pagA1 LEU 57 HB2 0.03 0.00 0.06 -0.04 1.64 1.70 2pagA1 LEU 57 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.46 2pagA1 LEU 57 HG 0.08 -0.06 -0.29 -0.04 1.64 1.32 2pagA1 LEU 57 HD13 -0.02 -0.01 -0.17 -0.04 0.93 0.69 2pagA1 LEU 57 HD23 0.15 0.04 -0.01 -0.04 0.89 1.02 2pagA1 GLU 58 H 0.01 0.20 0.06 -0.55 8.60 8.32 2pagA1 GLU 58 HA 0.01 0.25 0.93 -0.75 4.29 4.73 2pagA1 GLU 58 HB2 0.06 -0.06 0.16 -0.04 2.09 2.21 2pagA1 GLU 58 HB3 -0.00 0.04 0.05 -0.04 1.99 2.04 2pagA1 GLU 58 HG2 0.12 0.08 -0.09 -0.04 2.34 2.42 2pagA1 GLU 58 HG3 0.11 -0.04 -0.33 -0.04 2.34 2.04 2pagA1 PRO 59 HA -0.19 -0.00 0.63 -0.51 4.44 4.37 2pagA1 PRO 59 HB2 -0.13 0.09 0.03 -0.04 2.28 2.23 2pagA1 PRO 59 HB3 -0.25 0.02 0.16 -0.04 2.02 1.92 2pagA1 PRO 59 HG2 -2.22 0.01 0.01 -0.04 2.03 -0.22 2pagA1 PRO 59 HG3 -0.71 -0.06 -0.05 -0.04 2.03 1.17 2pagA1 PRO 59 HD2 -0.43 0.19 0.15 -0.04 3.68 3.55 2pagA1 PRO 59 HD3 -0.68 0.29 -0.11 -0.04 3.65 3.11 2pagA1 VAL 60 H -0.10 0.52 0.27 -0.55 8.24 8.37 2pagA1 VAL 60 HA -0.06 0.13 0.51 -0.75 4.13 3.96 2pagA1 VAL 60 HB -0.06 -0.02 0.13 -0.04 2.12 2.12 2pagA1 VAL 60 HG13 -0.08 0.02 -0.22 -0.04 0.97 0.65 2pagA1 VAL 60 HG23 0.09 0.03 0.06 -0.04 0.95 1.09 2pagA1 THR 61 H -0.03 0.55 0.27 -0.55 8.28 8.53 2pagA1 THR 61 HA 0.02 0.22 0.84 -0.75 4.39 4.71 2pagA1 THR 61 HB 0.04 -0.20 0.15 -0.04 4.32 4.28 2pagA1 THR 61 HG23 0.01 0.12 -0.11 -0.04 1.22 1.20 2pagA1 VAL 62 H 0.03 0.18 0.19 -0.55 8.24 8.10 2pagA1 VAL 62 HA 0.07 0.16 0.96 -0.75 4.13 4.56 2pagA1 VAL 62 HB -0.02 0.02 0.13 -0.04 2.12 2.21 2pagA1 VAL 62 HG13 -0.12 0.00 -0.22 -0.04 0.97 0.59 2pagA1 VAL 62 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 2pagA1 THR 63 H 0.08 0.08 0.11 -0.55 8.28 8.00 2pagA1 THR 63 HA 0.06 0.24 0.85 -0.75 4.39 4.78 2pagA1 THR 63 HB 0.02 0.01 0.04 -0.04 4.32 4.35 2pagA1 THR 63 HG23 0.02 -0.02 -0.28 -0.04 1.22 0.90 2pagA1 ASP 64 H 0.06 0.06 -0.15 -0.55 8.40 7.83 2pagA1 ASP 64 HA -0.10 0.30 0.93 -0.75 4.63 5.01 2pagA1 ASP 64 HB2 -0.02 0.12 -0.05 -0.04 2.71 2.71 2pagA1 ASP 64 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.75 2pagA1 PRO 65 HA -2.22 0.07 0.38 -0.51 4.44 2.15 2pagA1 PRO 65 HB2 -0.35 0.06 0.01 -0.04 2.28 1.96 2pagA1 PRO 65 HB3 -0.63 0.04 0.07 -0.04 2.02 1.46 2pagA1 PRO 65 HG2 -0.20 0.02 0.01 -0.04 2.03 1.82 2pagA1 PRO 65 HG3 -0.17 0.07 0.03 -0.04 2.03 1.91 2pagA1 PRO 65 HD2 -0.16 0.17 0.17 -0.04 3.68 3.81 2pagA1 PRO 65 HD3 -0.23 0.17 -0.09 -0.04 3.65 3.46 2pagA1 GLN 66 H -0.19 0.01 -0.56 -0.55 8.47 7.18 2pagA1 GLN 66 HA -0.08 0.22 0.74 -0.75 4.36 4.48 2pagA1 GLN 66 HB2 -0.06 -0.02 -0.02 -0.04 2.15 2.01 2pagA1 GLN 66 HB3 -0.03 0.02 0.08 -0.04 2.02 2.05 2pagA1 GLN 66 HG2 -0.09 -0.07 -0.12 -0.04 2.40 2.08 2pagA1 GLN 66 HG3 -0.05 0.01 -0.03 -0.04 2.39 2.29 2pagA1 GLN 66 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 2pagA1 GLN 66 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 2pagA1 SER 67 H -0.09 0.46 -0.12 -0.55 8.46 8.16 2pagA1 SER 67 HA 0.04 0.12 0.56 -0.75 4.49 4.46 2pagA1 SER 67 HB2 -0.02 0.03 0.10 -0.04 3.95 4.03 2pagA1 SER 67 HB3 0.01 0.13 0.15 -0.04 3.93 4.18 2pagA1 HIS 68 H 0.18 0.18 0.16 -0.55 8.41 8.39 2pagA1 HIS 68 HA 0.03 0.16 0.48 -0.75 4.63 4.55 2pagA1 HIS 68 HB2 0.02 0.03 0.14 -0.04 3.26 3.41 2pagA1 HIS 68 HB3 0.02 0.02 0.12 -0.04 3.20 3.31 2pagA1 HIS 68 HD2 0.01 0.02 -0.10 -0.04 6.97 6.86 2pagA1 HIS 68 HE1 0.02 0.02 -0.00 -0.04 7.75 7.75 2pagA1 THR 69 H -0.22 -0.04 -0.47 -0.55 8.28 7.00 2pagA1 THR 69 HA -0.09 0.27 0.85 -0.75 4.39 4.66 2pagA1 THR 69 HB -0.10 0.07 0.07 -0.04 4.32 4.31 2pagA1 THR 69 HG23 -0.40 0.00 -0.13 -0.04 1.22 0.65 2pagA1 TYR 70 H 0.09 0.36 -0.32 -0.55 8.29 7.87 2pagA1 TYR 70 HA -0.06 0.04 0.35 -0.75 4.56 4.14 2pagA1 TYR 70 HB2 -0.04 0.12 0.10 -0.04 3.06 3.19 2pagA1 TYR 70 HB3 -0.04 0.01 0.10 -0.04 2.98 3.01 2pagA1 TYR 70 HD2 -0.04 -0.05 -0.14 -0.04 7.15 6.88 2pagA1 TYR 70 HE2 -0.02 0.11 -0.10 -0.04 6.85 6.79 2pagA1 LEU 71 H -0.24 0.70 0.44 -0.55 8.37 8.72 2pagA1 LEU 71 HA -0.22 0.03 0.28 -0.75 4.35 3.69 2pagA1 LEU 71 HB2 -0.20 0.08 0.13 -0.04 1.64 1.61 2pagA1 LEU 71 HB3 -0.33 -0.02 0.13 -0.04 1.64 1.37 2pagA1 LEU 71 HG -0.25 -0.01 -0.19 -0.04 1.64 1.15 2pagA1 LEU 71 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.73 2pagA1 LEU 71 HD23 -0.26 -0.01 -0.08 -0.04 0.89 0.50 2pagA1 PRO 72 HA -0.25 0.10 0.46 -0.51 4.44 4.24 2pagA1 PRO 72 HB2 -0.20 0.02 0.00 -0.04 2.28 2.06 2pagA1 PRO 72 HB3 -0.12 0.08 0.04 -0.04 2.02 1.98 2pagA1 PRO 72 HG2 -0.47 0.04 0.03 -0.04 2.03 1.60 2pagA1 PRO 72 HG3 -0.30 0.07 0.04 -0.04 2.03 1.80 2pagA1 PRO 72 HD2 -2.19 0.05 -0.10 -0.04 3.68 1.41 2pagA1 PRO 72 HD3 -0.76 0.07 0.13 -0.04 3.65 3.05 2pagA1 GLU 73 H -0.15 0.25 -0.22 -0.55 8.60 7.93 2pagA1 GLU 73 HA -0.04 0.05 0.52 -0.75 4.29 4.06 2pagA1 GLU 73 HB2 0.08 0.14 0.04 -0.04 2.09 2.32 2pagA1 GLU 73 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 2pagA1 GLU 73 HG2 0.28 -0.09 0.00 -0.04 2.34 2.49 2pagA1 GLU 73 HG3 0.18 0.12 0.02 -0.04 2.34 2.61 2pagA1 VAL 74 H -0.15 0.54 -0.17 -0.55 8.24 7.91 2pagA1 VAL 74 HA -0.08 0.04 0.39 -0.75 4.13 3.72 2pagA1 VAL 74 HB -0.19 0.07 -0.03 -0.04 2.12 1.93 2pagA1 VAL 74 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.68 2pagA1 VAL 74 HG23 -0.03 0.04 -0.21 -0.04 0.95 0.71 2pagA1 CYS 75 H -0.42 0.63 -0.18 -0.55 8.50 7.98 2pagA1 CYS 75 HA -1.18 0.01 0.42 -0.75 4.58 3.08 2pagA1 CYS 75 HB2 -0.65 0.10 0.17 -0.04 2.97 2.55 2pagA1 CYS 75 HB3 -2.44 0.00 -0.01 -0.04 2.97 0.48 2pagA1 ALA 76 H -0.30 0.49 -0.12 -0.55 8.40 7.92 2pagA1 ALA 76 HA 0.04 0.01 0.39 -0.75 4.34 4.03 2pagA1 ALA 76 HB3 -0.03 0.03 0.12 -0.04 1.41 1.49 2pagA1 THR 77 H -0.17 0.52 -0.23 -0.55 8.28 7.86 2pagA1 THR 77 HA -0.04 0.00 0.40 -0.75 4.39 3.99 2pagA1 THR 77 HB -0.06 0.09 0.14 -0.04 4.32 4.45 2pagA1 THR 77 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.13 2pagA1 ALA 78 H -0.48 0.65 -0.09 -0.55 8.40 7.93 2pagA1 ALA 78 HA -0.60 0.02 0.40 -0.75 4.34 3.41 2pagA1 ALA 78 HB3 -1.24 -0.00 0.05 -0.04 1.41 0.18 2pagA1 TRP 79 H -0.40 0.84 -0.00 -0.55 7.97 7.85 2pagA1 TRP 79 HA -0.31 0.24 0.42 -0.75 4.62 4.22 2pagA1 TRP 79 HB2 -0.15 0.05 0.09 -0.04 3.23 3.19 2pagA1 TRP 79 HB3 -0.14 -0.10 0.01 -0.04 3.23 2.96 2pagA1 TRP 79 HD1 -0.30 0.14 -0.32 -0.04 7.22 6.70 2pagA1 TRP 79 HE1 -0.18 0.50 0.05 -0.04 10.20 10.54 2pagA1 TRP 79 HE3 -0.09 -0.03 -0.13 -0.04 7.59 7.29 2pagA1 TRP 79 HZ2 -0.09 0.01 -0.05 -0.04 7.44 7.26 2pagA1 TRP 79 HZ3 -0.07 -0.01 -0.03 -0.04 7.13 6.98 2pagA1 TRP 79 HH2 -0.07 -0.03 -0.03 -0.04 7.19 7.02 2pagA1 ASP 80 H 0.01 0.50 -0.26 -0.55 8.40 8.11 2pagA1 ASP 80 HA 0.04 0.01 0.48 -0.75 4.63 4.40 2pagA1 ASP 80 HB2 0.00 0.18 0.18 -0.04 2.71 3.03 2pagA1 ASP 80 HB3 0.02 -0.08 0.00 -0.04 2.70 2.60 2pagA1 LEU 81 H -0.08 0.33 -0.36 -0.55 8.37 7.71 2pagA1 LEU 81 HA 0.08 0.02 0.54 -0.75 4.35 4.23 2pagA1 LEU 81 HB2 0.06 0.07 0.13 -0.04 1.64 1.87 2pagA1 LEU 81 HB3 -0.07 0.06 0.13 -0.04 1.64 1.72 2pagA1 LEU 81 HG 0.44 -0.03 0.05 -0.04 1.64 2.05 2pagA1 LEU 81 HD13 0.16 -0.02 0.09 -0.04 0.93 1.11 2pagA1 LEU 81 HD23 0.39 -0.02 0.02 -0.04 0.89 1.24 2pagA1 GLY 82 H -0.13 0.29 -0.42 -0.55 8.43 7.62 2pagA1 GLY 82 HA2 0.04 -0.02 0.20 -0.51 4.01 3.72 2pagA1 GLY 82 HA3 0.27 0.15 0.87 -0.51 4.01 4.79 2pagA1 VAL 83 H -0.79 0.49 0.05 -0.55 8.24 7.43 2pagA1 VAL 83 HA -1.52 0.03 0.36 -0.75 4.13 2.24 2pagA1 VAL 83 HB -0.45 -0.04 -0.34 -0.04 2.12 1.25 2pagA1 VAL 83 HG13 -0.27 0.03 -0.24 -0.04 0.97 0.45 2pagA1 VAL 83 HG23 -1.28 -0.00 -0.10 -0.04 0.95 -0.48 2pagA1 PRO 84 HA -0.10 0.05 0.44 -0.51 4.44 4.32 2pagA1 PRO 84 HB2 -0.02 -0.09 0.05 -0.04 2.28 2.18 2pagA1 PRO 84 HB3 -0.03 -0.02 0.10 -0.04 2.02 2.04 2pagA1 PRO 84 HG2 0.10 -0.03 0.07 -0.04 2.03 2.12 2pagA1 PRO 84 HG3 0.07 0.11 0.12 -0.04 2.03 2.29 2pagA1 PRO 84 HD2 -0.15 -0.00 0.13 -0.04 3.68 3.63 2pagA1 PRO 84 HD3 -0.15 0.27 0.24 -0.04 3.65 3.97 2pagA1 ARG 85 H -0.29 0.12 0.19 -0.55 8.46 7.94 2pagA1 ARG 85 HA -1.64 0.18 0.38 -0.75 4.34 2.50 2pagA1 ARG 85 HB2 -0.63 0.05 0.14 -0.04 1.90 1.42 2pagA1 ARG 85 HB3 -0.39 -0.09 0.10 -0.04 1.80 1.37 2pagA1 ARG 85 HG2 -0.49 -0.03 -0.01 -0.04 1.67 1.10 2pagA1 ARG 85 HG3 -0.63 0.00 -0.16 -0.04 1.67 0.84 2pagA1 ARG 85 HD2 -2.87 0.03 0.07 -0.04 3.22 0.42 2pagA1 ARG 85 HD3 -1.54 0.00 0.04 -0.04 3.22 1.69 2pagA1 GLU 86 H -0.16 -0.02 -0.35 -0.55 8.60 7.53 2pagA1 GLU 86 HA -0.09 0.11 0.41 -0.75 4.29 3.97 2pagA1 GLU 86 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.05 2pagA1 GLU 86 HB3 -0.07 -0.01 0.06 -0.04 1.99 1.93 2pagA1 GLU 86 HG2 -0.04 -0.05 -0.10 -0.04 2.34 2.11 2pagA1 GLU 86 HG3 -0.00 0.00 -0.26 -0.04 2.34 2.04 2pagA1 LEU 87 H 0.05 0.55 -0.49 -0.55 8.37 7.94 2pagA1 LEU 87 HA 0.07 0.18 0.73 -0.75 4.35 4.57 2pagA1 LEU 87 HB2 0.05 0.17 -0.07 -0.04 1.64 1.75 2pagA1 LEU 87 HB3 0.03 -0.12 -0.26 -0.04 1.64 1.25 2pagA1 LEU 87 HG 0.03 -0.07 -0.16 -0.04 1.64 1.39 2pagA1 LEU 87 HD13 0.07 -0.00 -0.13 -0.04 0.93 0.82 2pagA1 LEU 87 HD23 0.04 0.00 -0.29 -0.04 0.89 0.61 2pagA1 ILE 88 H 0.09 0.48 0.20 -0.55 8.25 8.47 2pagA1 ILE 88 HA 0.13 0.30 0.86 -0.75 4.18 4.71 2pagA1 ILE 88 HB 0.25 -0.11 0.13 -0.04 1.89 2.12 2pagA1 ILE 88 HG12 0.25 0.10 -0.16 -0.04 1.49 1.64 2pagA1 ILE 88 HG13 0.16 0.04 -0.19 -0.04 1.21 1.18 2pagA1 ILE 88 HG23 0.05 0.04 -0.14 -0.04 0.93 0.83 2pagA1 ILE 88 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.77 2pagA1 PRO 89 HA -0.14 0.08 0.51 -0.51 4.44 4.37 2pagA1 PRO 89 HB2 -0.21 -0.01 -0.09 -0.04 2.28 1.93 2pagA1 PRO 89 HB3 -0.09 0.01 -0.08 -0.04 2.02 1.82 2pagA1 PRO 89 HG2 -0.67 0.09 -0.10 -0.04 2.03 1.31 2pagA1 PRO 89 HG3 -0.45 0.04 -0.11 -0.04 2.03 1.46 2pagA1 PRO 89 HD2 -0.46 0.06 0.14 -0.04 3.68 3.38 2pagA1 PRO 89 HD3 -0.32 0.41 0.17 -0.04 3.65 3.86 2pagA1 ILE 90 H -0.32 0.67 0.40 -0.55 8.25 8.46 2pagA1 ILE 90 HA -0.18 0.19 0.93 -0.75 4.18 4.36 2pagA1 ILE 90 HB -1.28 -0.01 -0.03 -0.04 1.89 0.54 2pagA1 ILE 90 HG12 -1.18 0.01 -0.08 -0.04 1.49 0.20 2pagA1 ILE 90 HG13 -0.75 0.04 0.12 -0.04 1.21 0.58 2pagA1 ILE 90 HG23 -1.15 0.01 -0.20 -0.04 0.93 -0.45 2pagA1 ILE 90 HD13 -1.61 -0.03 -0.03 -0.04 0.88 -0.83 2pagA1 CYS 91 H -0.24 0.34 0.23 -0.55 8.50 8.29 2pagA1 CYS 91 HA -0.13 0.10 0.58 -0.75 4.58 4.38 2pagA1 CYS 91 HB2 -0.49 0.08 -0.26 -0.04 2.97 2.26 2pagA1 CYS 91 HB3 -0.24 -0.11 -0.05 -0.04 2.97 2.53 2pagA1 GLN 92 H -0.02 0.22 0.11 -0.55 8.47 8.24 2pagA1 GLN 92 HA -0.29 0.15 0.68 -0.75 4.36 4.15 2pagA1 GLN 92 HB2 0.02 -0.02 0.08 -0.04 2.15 2.20 2pagA1 GLN 92 HB3 -0.03 0.00 0.09 -0.04 2.02 2.04 2pagA1 GLN 92 HG2 -0.28 -0.05 -0.09 -0.04 2.40 1.94 2pagA1 GLN 92 HG3 -0.88 0.05 -0.02 -0.04 2.39 1.50 2pagA1 GLN 92 HE21 -0.00 -0.09 0.02 -0.04 6.97 6.86 2pagA1 GLN 92 HE22 -0.11 0.49 0.12 -0.04 7.69 8.15 2pagA1 ASP 93 H -0.29 0.75 0.01 -0.55 8.40 8.32 2pagA1 ASP 93 HA 0.01 0.13 0.65 -0.75 4.63 4.67 2pagA1 ASP 93 HB2 0.18 0.04 -0.24 -0.04 2.71 2.65 2pagA1 ASP 93 HB3 -0.08 -0.07 0.02 -0.04 2.70 2.52 2pagA1 GLY 94 H -0.06 0.19 0.02 -0.55 8.43 8.04 2pagA1 GLY 94 HA2 -0.04 0.05 0.35 -0.51 4.01 3.87 2pagA1 GLY 94 HA3 -0.04 0.03 0.61 -0.51 4.01 4.10 2pagA1 GLU 95 H -0.05 0.13 0.25 -0.55 8.60 8.39 2pagA1 GLU 95 HA -0.04 0.20 0.78 -0.75 4.29 4.47 2pagA1 GLU 95 HB2 0.08 0.02 0.18 -0.04 2.09 2.33 2pagA1 GLU 95 HB3 0.03 0.00 0.08 -0.04 1.99 2.06 2pagA1 GLU 95 HG2 -0.01 -0.05 0.12 -0.04 2.34 2.35 2pagA1 GLU 95 HG3 -0.02 0.01 0.00 -0.04 2.34 2.30 2pagA1 ASP 96 H -0.13 0.35 -0.09 -0.55 8.40 7.98 2pagA1 ASP 96 HA 0.15 0.26 0.88 -0.75 4.63 5.17 2pagA1 ASP 96 HB2 -0.12 0.10 0.09 -0.04 2.71 2.75 2pagA1 ASP 96 HB3 -0.09 0.00 0.04 -0.04 2.70 2.61 2pagA1 TYR 97 H 0.24 0.51 0.23 -0.55 8.29 8.72 2pagA1 TYR 97 HA -0.05 0.20 0.96 -0.75 4.56 4.91 2pagA1 TYR 97 HB2 0.05 -0.02 -0.05 -0.04 3.06 3.01 2pagA1 TYR 97 HB3 -0.08 -0.01 -0.23 -0.04 2.98 2.61 2pagA1 TYR 97 HD2 0.04 -0.02 -0.23 -0.04 7.15 6.90 2pagA1 TYR 97 HE2 -0.03 0.02 -0.11 -0.04 6.85 6.70 2pagA1 TYR 98 H 0.05 0.77 0.29 -0.55 8.29 8.84 2pagA1 TYR 98 HA -0.04 0.28 0.86 -0.75 4.56 4.92 2pagA1 TYR 98 HB2 -0.55 -0.04 0.21 -0.04 3.06 2.64 2pagA1 TYR 98 HB3 -0.82 -0.04 0.02 -0.04 2.98 2.10 2pagA1 TYR 98 HD2 -0.05 0.09 -0.14 -0.04 7.15 7.01 2pagA1 TYR 98 HE2 0.13 0.01 -0.16 -0.04 6.85 6.79 2pagA1 CYS 99 H 0.02 0.64 0.31 -0.55 8.50 8.93 2pagA1 CYS 99 HA -0.17 0.12 0.83 -0.75 4.58 4.61 2pagA1 CYS 99 HB2 0.03 -0.05 -0.23 -0.04 2.97 2.68 2pagA1 CYS 99 HB3 -0.03 -0.00 -0.44 -0.04 2.97 2.46 2pagA1 VAL 100 H -0.10 0.70 0.17 -0.55 8.24 8.46 2pagA1 VAL 100 HA -0.11 0.28 1.04 -0.75 4.13 4.59 2pagA1 VAL 100 HB -0.05 0.03 0.12 -0.04 2.12 2.19 2pagA1 VAL 100 HG13 -0.10 0.06 -0.14 -0.04 0.97 0.76 2pagA1 VAL 100 HG23 -0.87 -0.00 -0.15 -0.04 0.95 -0.11 2pagA1 GLU 101 H 0.00 0.72 0.21 -0.55 8.60 8.99 2pagA1 GLU 101 HA 0.03 0.20 0.52 -0.75 4.29 4.30 2pagA1 GLU 101 HB2 0.03 -0.18 0.09 -0.04 2.09 1.99 2pagA1 GLU 101 HB3 0.03 -0.10 0.14 -0.04 1.99 2.02 2pagA1 GLU 101 HG2 0.04 0.06 -0.05 -0.04 2.34 2.34 2pagA1 GLU 101 HG3 0.04 0.13 -0.06 -0.04 2.34 2.41 2pagA1 GLU 102 H 0.03 0.19 0.20 -0.55 8.60 8.48 2pagA1 GLU 102 HA 0.04 0.18 0.48 -0.75 4.29 4.24 2pagA1 GLU 102 HB2 0.02 -0.06 0.13 -0.04 2.09 2.14 2pagA1 GLU 102 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 2pagA1 GLU 102 HG2 0.02 0.14 0.14 -0.04 2.34 2.59 2pagA1 GLU 102 HG3 0.02 -0.01 0.20 -0.04 2.34 2.50 2pagA1 ASP 103 H 0.03 0.04 -0.20 -0.55 8.40 7.73 2pagA1 ASP 103 HA 0.05 0.20 0.73 -0.75 4.63 4.86 2pagA1 ASP 103 HB2 0.04 0.03 0.18 -0.04 2.71 2.92 2pagA1 ASP 103 HB3 0.03 0.03 0.07 -0.04 2.70 2.78 2pagA1 GLY 104 H 0.05 0.53 -0.54 -0.55 8.43 7.93 2pagA1 GLY 104 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 2pagA1 GLY 104 HA3 0.07 0.11 0.69 -0.51 4.01 4.37 2pagA1 THR 105 H 0.04 -0.02 -0.25 -0.55 8.28 7.50 2pagA1 THR 105 HA 0.06 0.20 0.35 -0.75 4.39 4.24 2pagA1 THR 105 HB 0.04 -0.10 0.00 -0.04 4.32 4.22 2pagA1 THR 105 HG23 0.05 0.05 -0.15 -0.04 1.22 1.13 2pagA1 VAL 106 H 0.16 0.55 0.25 -0.55 8.24 8.66 2pagA1 VAL 106 HA -0.03 0.30 0.92 -0.75 4.13 4.57 2pagA1 VAL 106 HB 0.38 -0.13 0.09 -0.04 2.12 2.42 2pagA1 VAL 106 HG13 -0.31 0.02 -0.16 -0.04 0.97 0.47 2pagA1 VAL 106 HG23 -0.17 -0.01 -0.25 -0.04 0.95 0.48 2pagA1 LEU 107 H 0.10 0.80 0.38 -0.55 8.37 9.11 2pagA1 LEU 107 HA 0.29 0.23 0.99 -0.75 4.35 5.11 2pagA1 LEU 107 HB2 0.14 -0.02 -0.10 -0.04 1.64 1.63 2pagA1 LEU 107 HB3 0.15 0.06 0.03 -0.04 1.64 1.83 2pagA1 LEU 107 HG 0.09 -0.03 -0.31 -0.04 1.64 1.34 2pagA1 LEU 107 HD13 0.08 0.00 -0.12 -0.04 0.93 0.85 2pagA1 LEU 107 HD23 0.07 0.04 -0.21 -0.04 0.89 0.75 2pagA1 LEU 108 H 0.23 0.32 0.19 -0.55 8.37 8.56 2pagA1 LEU 108 HA 0.06 0.24 0.99 -0.75 4.35 4.88 2pagA1 LEU 108 HB2 0.42 -0.01 -0.08 -0.04 1.64 1.93 2pagA1 LEU 108 HB3 0.19 -0.05 0.14 -0.04 1.64 1.88 2pagA1 LEU 108 HG -0.03 0.02 -0.37 -0.04 1.64 1.21 2pagA1 LEU 108 HD13 -0.68 0.03 -0.20 -0.04 0.93 0.04 2pagA1 LEU 108 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.85 2pagA1 TRP 109 H 0.24 0.75 0.24 -0.55 7.97 8.65 2pagA1 TRP 109 HA 0.03 0.12 0.76 -0.75 4.62 4.77 2pagA1 TRP 109 HB2 0.04 -0.08 -0.08 -0.04 3.23 3.07 2pagA1 TRP 109 HB3 0.08 -0.04 0.09 -0.04 3.23 3.31 2pagA1 TRP 109 HD1 0.03 -0.14 -0.13 -0.04 7.22 6.95 2pagA1 TRP 109 HE1 0.03 0.01 -0.07 -0.04 10.20 10.13 2pagA1 TRP 109 HE3 0.18 -0.16 -0.28 -0.04 7.59 7.29 2pagA1 TRP 109 HZ2 0.04 0.03 -0.12 -0.04 7.44 7.35 2pagA1 TRP 109 HZ3 0.14 0.05 -0.13 -0.04 7.13 7.15 2pagA1 TRP 109 HH2 0.05 0.21 -0.11 -0.04 7.19 7.30 2pagA1 SER 110 H -0.49 0.79 0.15 -0.55 8.46 8.36 2pagA1 SER 110 HA -0.21 -0.06 0.65 -0.75 4.49 4.12 2pagA1 SER 110 HB2 -0.17 -0.15 -0.03 -0.04 3.95 3.56 2pagA1 SER 110 HB3 -0.33 0.23 0.02 -0.04 3.93 3.82 2pagA1 ALA 111 H -0.18 0.02 -0.03 -0.55 8.40 7.65 2pagA1 ALA 111 HA -0.50 0.17 0.22 -0.75 4.34 3.48 2pagA1 ALA 111 HB3 0.06 0.07 0.08 -0.04 1.41 1.58 2pagA1 LEU 115 HA -0.10 -0.05 0.23 -0.75 4.35 3.67 2pagA1 LEU 115 HB2 -0.06 -0.02 0.10 -0.04 1.64 1.62 2pagA1 LEU 115 HB3 -0.12 0.01 0.02 -0.04 1.64 1.51 2pagA1 LEU 115 HG 0.01 -0.03 0.17 -0.04 1.64 1.75 2pagA1 LEU 115 HD13 0.12 0.00 0.09 -0.04 0.93 1.11 2pagA1 LEU 115 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 2pagA1 VAL 116 H 0.06 0.04 0.14 -0.55 8.24 7.94 2pagA1 VAL 116 HA 0.04 0.09 0.73 -0.75 4.13 4.24 2pagA1 VAL 116 HB 0.08 -0.03 0.12 -0.04 2.12 2.25 2pagA1 VAL 116 HG13 0.10 0.07 -0.05 -0.04 0.97 1.05 2pagA1 VAL 116 HG23 0.29 -0.02 -0.01 -0.04 0.95 1.17 2pagA1 THR 117 H 0.02 0.54 0.38 -0.55 8.28 8.67 2pagA1 THR 117 HA -0.04 0.16 0.57 -0.75 4.39 4.33 2pagA1 THR 117 HB -0.01 -0.17 0.24 -0.04 4.32 4.34 2pagA1 THR 117 HG23 -0.04 0.05 0.02 -0.04 1.22 1.21 2pagA1 GLU 118 H -0.02 0.09 0.18 -0.55 8.60 8.30 2pagA1 GLU 118 HA -0.03 0.21 0.69 -0.75 4.29 4.41 2pagA1 GLU 118 HB2 -0.04 0.00 0.12 -0.04 2.09 2.14 2pagA1 GLU 118 HB3 -0.03 0.02 0.08 -0.04 1.99 2.02 2pagA1 GLU 118 HG2 -0.05 0.00 -0.22 -0.04 2.34 2.03 2pagA1 GLU 118 HG3 -0.03 0.01 0.00 -0.04 2.34 2.28 2pagA1 GLU 119 H -0.04 0.00 -0.05 -0.55 8.60 7.97 2pagA1 GLU 119 HA -0.23 0.16 0.77 -0.75 4.29 4.23 2pagA1 GLU 119 HB2 -0.43 0.05 -0.01 -0.04 2.09 1.66 2pagA1 GLU 119 HB3 -0.11 -0.00 0.03 -0.04 1.99 1.87 2pagA1 GLU 119 HG2 0.03 -0.11 0.10 -0.04 2.34 2.33 2pagA1 GLU 119 HG3 0.13 0.00 -0.08 -0.04 2.34 2.35 2pagA1 SER 120 H -0.55 0.25 0.22 -0.55 8.46 7.84 2pagA1 SER 120 HA -0.20 0.18 0.70 -0.75 4.49 4.42 2pagA1 SER 120 HB2 0.02 0.08 0.08 -0.04 3.95 4.10 2pagA1 SER 120 HB3 -0.05 0.06 -0.24 -0.04 3.93 3.66 2pagA1 TRP 121 H 0.39 0.65 0.31 -0.55 7.97 8.77 2pagA1 TRP 121 HA 0.04 0.16 0.88 -0.75 4.62 4.94 2pagA1 TRP 121 HB2 0.16 0.00 0.06 -0.04 3.23 3.41 2pagA1 TRP 121 HB3 0.19 -0.13 -0.01 -0.04 3.23 3.23 2pagA1 TRP 121 HD1 0.15 -0.03 -0.20 -0.04 7.22 7.10 2pagA1 TRP 121 HE1 0.08 0.08 -0.18 -0.04 10.20 10.14 2pagA1 TRP 121 HE3 0.19 0.13 -0.23 -0.04 7.59 7.64 2pagA1 TRP 121 HZ2 0.19 0.06 -0.15 -0.04 7.44 7.49 2pagA1 TRP 121 HZ3 0.32 0.01 -0.38 -0.04 7.13 7.05 2pagA1 TRP 121 HH2 0.40 0.02 -0.19 -0.04 7.19 7.38 2pagA1 GLU 122 H -0.13 0.18 0.15 -0.55 8.60 8.25 2pagA1 GLU 122 HA -0.04 0.10 0.36 -0.75 4.29 3.96 2pagA1 GLU 122 HB2 -1.03 -0.06 0.10 -0.04 2.09 1.06 2pagA1 GLU 122 HB3 -0.17 0.03 0.04 -0.04 1.99 1.85 2pagA1 GLU 122 HG2 -0.16 0.03 0.04 -0.04 2.34 2.21 2pagA1 GLU 122 HG3 -0.10 0.04 0.04 -0.04 2.34 2.28 2pagA1 SER 123 H 0.20 0.10 -0.16 -0.55 8.46 8.06 2pagA1 SER 123 HA 0.12 0.42 0.54 -0.75 4.49 4.81 2pagA1 SER 123 HB2 0.25 -0.01 0.15 -0.04 3.95 4.31 2pagA1 SER 123 HB3 0.29 0.19 -0.22 -0.04 3.93 4.15 2pagA1 VAL 124 H -0.05 0.24 0.12 -0.55 8.24 8.00 2pagA1 VAL 124 HA -0.21 0.14 0.40 -0.75 4.13 3.70 2pagA1 VAL 124 HB -0.49 -0.04 -0.03 -0.04 2.12 1.52 2pagA1 VAL 124 HG13 -0.98 0.03 -0.11 -0.04 0.97 -0.13 2pagA1 VAL 124 HG23 -0.61 0.04 -0.01 -0.04 0.95 0.34 2pagA1 TRP 125 H 0.16 0.07 -0.24 -0.55 7.97 7.42 2pagA1 TRP 125 HA 0.20 0.17 0.50 -0.75 4.62 4.74 2pagA1 TRP 125 HB2 0.12 -0.03 0.02 -0.04 3.23 3.30 2pagA1 TRP 125 HB3 0.06 0.06 -0.01 -0.04 3.23 3.30 2pagA1 TRP 125 HD1 0.15 -0.02 0.00 -0.04 7.22 7.32 2pagA1 TRP 125 HE1 0.16 0.02 -0.03 -0.04 10.20 10.30 2pagA1 TRP 125 HE3 0.21 -0.05 -0.02 -0.04 7.59 7.69 2pagA1 TRP 125 HZ2 0.13 0.06 -0.29 -0.04 7.44 7.30 2pagA1 TRP 125 HZ3 0.20 0.08 -0.11 -0.04 7.13 7.26 2pagA1 TRP 125 HH2 0.06 0.08 -0.08 -0.04 7.19 7.21 2pagA1 HIS 126 H 0.50 0.08 -0.30 -0.55 8.41 8.14 2pagA1 HIS 126 HA 0.22 0.12 0.44 -0.75 4.63 4.66 2pagA1 HIS 126 HB2 0.33 -0.02 0.14 -0.04 3.26 3.67 2pagA1 HIS 126 HB3 0.38 0.08 0.01 -0.04 3.20 3.63 2pagA1 HIS 126 HD2 0.16 0.08 0.03 -0.04 6.97 7.20 2pagA1 HIS 126 HE1 0.15 0.06 -0.06 -0.04 7.75 7.86 2pagA1 TRP 127 H 0.34 0.38 -0.22 -0.55 7.97 7.93 2pagA1 TRP 127 HA -0.66 0.07 0.35 -0.75 4.62 3.63 2pagA1 TRP 127 HB2 -0.40 -0.01 0.03 -0.04 3.23 2.81 2pagA1 TRP 127 HB3 -0.36 0.13 0.12 -0.04 3.23 3.08 2pagA1 TRP 127 HD1 -2.01 0.01 -0.11 -0.04 7.22 5.06 2pagA1 TRP 127 HE1 -2.64 0.06 -0.12 -0.04 10.20 7.45 2pagA1 TRP 127 HE3 -0.40 0.08 -0.15 -0.04 7.59 7.08 2pagA1 TRP 127 HZ2 -0.66 0.06 -0.15 -0.04 7.44 6.65 2pagA1 TRP 127 HZ3 -0.38 0.07 -0.08 -0.04 7.13 6.70 2pagA1 TRP 127 HH2 -0.71 0.08 -0.12 -0.04 7.19 6.41 2pagA1 ALA 128 H 0.25 0.47 -0.19 -0.55 8.40 8.39 2pagA1 ALA 128 HA -0.07 0.01 0.41 -0.75 4.34 3.95 2pagA1 ALA 128 HB3 0.54 0.03 0.07 -0.04 1.41 2.02 2pagA1 ARG 129 H 0.12 0.45 -0.27 -0.55 8.46 8.21 2pagA1 ARG 129 HA -0.03 0.09 0.47 -0.75 4.34 4.11 2pagA1 ARG 129 HB2 0.06 -0.03 0.09 -0.04 1.90 1.98 2pagA1 ARG 129 HB3 0.05 0.01 0.15 -0.04 1.80 1.97 2pagA1 ARG 129 HG2 -0.00 0.05 -0.25 -0.04 1.67 1.43 2pagA1 ARG 129 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.58 2pagA1 ARG 129 HD2 -0.02 0.00 -0.06 -0.04 3.22 3.11 2pagA1 ARG 129 HD3 -0.03 -0.06 -0.04 -0.04 3.22 3.06 2pagA1 ASP 130 H -0.01 0.66 -0.02 -0.55 8.40 8.48 2pagA1 ASP 130 HA 0.01 0.18 0.64 -0.75 4.63 4.70 2pagA1 ASP 130 HB2 0.26 0.03 0.02 -0.04 2.71 2.98 2pagA1 ASP 130 HB3 0.21 -0.01 0.07 -0.04 2.70 2.92 2pagA1 VAL 131 H -0.48 0.37 -0.23 -0.55 8.24 7.35 2pagA1 VAL 131 HA -0.24 0.25 0.96 -0.75 4.13 4.34 2pagA1 VAL 131 HB -2.05 0.10 0.11 -0.04 2.12 0.23 2pagA1 VAL 131 HG13 -0.64 -0.00 -0.21 -0.04 0.97 0.08 2pagA1 VAL 131 HG23 -0.75 -0.03 -0.20 -0.04 0.95 -0.06 2pagA1 TRP 132 H -0.94 0.36 0.13 -0.55 7.97 6.97 2pagA1 TRP 132 HA -0.41 0.05 0.38 -0.75 4.62 3.89 2pagA1 TRP 132 HB2 -1.24 -0.07 0.08 -0.04 3.23 1.97 2pagA1 TRP 132 HB3 -0.39 0.13 0.22 -0.04 3.23 3.15 2pagA1 TRP 132 HD1 0.02 -0.13 0.09 -0.04 7.22 7.15 2pagA1 TRP 132 HE1 0.15 0.47 0.16 -0.04 10.20 10.94 2pagA1 TRP 132 HE3 0.32 -0.12 -0.02 -0.04 7.59 7.74 2pagA1 TRP 132 HZ2 0.14 0.09 -0.08 -0.04 7.44 7.54 2pagA1 TRP 132 HZ3 0.13 -0.07 -0.07 -0.04 7.13 7.09 2pagA1 TRP 132 HH2 0.06 0.14 -0.01 -0.04 7.19 7.34 2pagA1 LEU 133 H -0.15 0.59 -0.02 -0.55 8.37 8.25 2pagA1 LEU 133 HA -0.37 0.06 0.34 -0.75 4.35 3.63 2pagA1 LEU 133 HB2 -0.16 0.16 0.14 -0.04 1.64 1.75 2pagA1 LEU 133 HB3 -0.22 -0.03 0.06 -0.04 1.64 1.40 2pagA1 LEU 133 HG -0.41 0.00 -0.03 -0.04 1.64 1.17 2pagA1 LEU 133 HD13 -0.16 -0.04 -0.06 -0.04 0.93 0.63 2pagA1 LEU 133 HD23 -0.74 -0.00 -0.10 -0.04 0.89 0.01 2pagA1 GLU 134 H -0.05 0.14 -1.04 -0.55 8.60 7.10 2pagA1 GLU 134 HA 0.02 0.15 0.73 -0.75 4.29 4.44 2pagA1 GLU 134 HB2 -0.03 0.11 -0.24 -0.04 2.09 1.89 2pagA1 GLU 134 HB3 0.01 -0.06 0.07 -0.04 1.99 1.97 2pagA1 GLU 134 HG2 -0.03 0.08 -0.21 -0.04 2.34 2.15 2pagA1 GLU 134 HG3 0.01 0.02 -0.02 -0.04 2.34 2.31 2pagA1 SER 135 H 0.13 0.46 -0.35 -0.55 8.46 8.15 2pagA1 SER 135 HA 0.04 0.15 0.49 -0.75 4.49 4.42 2pagA1 SER 135 HB2 0.07 -0.11 0.09 -0.04 3.95 3.95 2pagA1 SER 135 HB3 0.08 0.14 0.06 -0.04 3.93 4.16