============================================================================= 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. HIS 9 0.900 35.080 -1.713 53.387 -99.200 -91.000 PHE 33 1.000 36.207 -0.309 62.486 -99.200 -91.000 HIS 34 0.900 28.396 6.935 63.877 -99.200 -91.000 TRP 35 1.040 28.355 0.717 59.184 -99.200 -91.000 TRP6 35 1.020 27.330 -1.130 58.104 -99.200 -91.000 TYR 47 0.840 6.305 -0.357 67.542 -99.200 -91.000 PHE 52 1.000 9.797 3.452 64.779 -99.200 -91.000 PHE 53 1.000 16.169 8.254 60.426 -99.200 -91.000 HIS 57 0.900 28.833 4.439 67.592 -99.200 -91.000 PHE 58 1.000 29.525 -2.587 62.279 -99.200 -91.000 TYR 62 0.840 31.106 -6.958 63.403 -99.200 -91.000 PHE 64 1.000 36.052 -13.842 65.757 -99.200 -91.000 PHE 71 1.000 14.966 1.216 67.785 -99.200 -91.000 TYR 76 0.840 4.103 2.673 75.338 -99.200 -91.000 HIS 77 0.900 9.813 -3.268 71.947 -99.200 -91.000 TRP 95 1.040 28.766 -10.913 68.427 -99.200 -91.000 TRP6 95 1.020 27.505 -9.980 66.683 -99.200 -91.000 TYR 129 0.840 3.640 -7.435 74.383 -99.200 -91.000 TYR 136 0.840 2.855 -2.607 73.329 -99.200 -91.000 TRP 143 1.040 4.355 7.246 73.251 -99.200 -91.000 TRP6 143 1.020 6.367 7.109 74.413 -99.200 -91.000 TYR 147 0.840 7.774 11.111 70.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2esqA1 GLY -1 HA2 0.07 0.00 0.19 -0.51 4.01 3.76 2esqA1 GLY -1 HA3 0.08 -0.06 0.24 -0.51 4.01 3.77 2esqA1 ALA 0 H 0.08 0.14 0.14 -0.55 8.40 8.22 2esqA1 ALA 0 HA 0.12 0.09 0.36 -0.75 4.34 4.15 2esqA1 ALA 0 HB3 0.06 0.02 0.09 -0.04 1.41 1.55 2esqA1 MET 1 H 0.10 0.10 -0.06 -0.55 8.47 8.06 2esqA1 MET 1 HA 0.09 0.04 0.51 -0.75 4.52 4.41 2esqA1 MET 1 HB2 0.09 -0.02 0.10 -0.04 2.15 2.28 2esqA1 MET 1 HB3 0.13 0.05 0.08 -0.04 2.03 2.25 2esqA1 MET 1 HG2 0.15 0.11 -0.21 -0.04 2.63 2.64 2esqA1 MET 1 HG3 0.12 -0.05 0.06 -0.04 2.56 2.64 2esqA1 MET 1 HE3 0.23 0.04 -0.07 -0.04 2.10 2.26 2esqA1 ALA 2 H 0.17 0.18 -0.24 -0.55 8.40 7.96 2esqA1 ALA 2 HA 0.18 0.14 0.35 -0.75 4.34 4.25 2esqA1 ALA 2 HB3 0.33 0.08 0.06 -0.04 1.41 1.83 2esqA1 LEU 3 H 0.17 0.44 -0.14 -0.55 8.37 8.30 2esqA1 LEU 3 HA -0.22 0.02 0.25 -0.75 4.35 3.65 2esqA1 LEU 3 HB2 0.24 0.10 0.11 -0.04 1.64 2.04 2esqA1 LEU 3 HB3 0.15 0.07 0.14 -0.04 1.64 1.95 2esqA1 LEU 3 HG 0.27 -0.02 -0.08 -0.04 1.64 1.76 2esqA1 LEU 3 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 2esqA1 LEU 3 HD23 0.18 -0.00 -0.00 -0.04 0.89 1.03 2esqA1 LYS 4 H 0.09 0.57 -0.13 -0.55 8.42 8.40 2esqA1 LYS 4 HA 0.12 -0.01 0.46 -0.75 4.32 4.13 2esqA1 LYS 4 HB2 0.07 0.07 0.16 -0.04 1.87 2.13 2esqA1 LYS 4 HB3 0.07 0.12 0.14 -0.04 1.79 2.08 2esqA1 LYS 4 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.36 2esqA1 LYS 4 HG3 0.04 -0.03 0.07 -0.04 1.46 1.49 2esqA1 LYS 4 HD2 0.03 -0.02 0.00 -0.04 1.69 1.67 2esqA1 LYS 4 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 2esqA1 LYS 4 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 2esqA1 LYS 4 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2esqA1 ARG 5 H 0.06 0.59 -0.19 -0.55 8.46 8.36 2esqA1 ARG 5 HA 0.04 -0.01 0.38 -0.75 4.34 3.99 2esqA1 ARG 5 HB2 0.04 0.08 0.13 -0.04 1.90 2.11 2esqA1 ARG 5 HB3 0.10 0.18 0.15 -0.04 1.80 2.18 2esqA1 ARG 5 HG2 -0.12 0.04 -0.00 -0.04 1.67 1.54 2esqA1 ARG 5 HG3 0.12 -0.08 -0.09 -0.04 1.67 1.57 2esqA1 ARG 5 HD2 0.01 -0.10 0.09 -0.04 3.22 3.19 2esqA1 ARG 5 HD3 -0.04 0.03 0.04 -0.04 3.22 3.21 2esqA1 ILE 6 H -0.11 0.65 -0.13 -0.55 8.25 8.12 2esqA1 ILE 6 HA -0.34 -0.06 0.34 -0.75 4.18 3.37 2esqA1 ILE 6 HB -0.49 0.10 0.15 -0.04 1.89 1.61 2esqA1 ILE 6 HG12 -1.87 -0.10 -0.00 -0.04 1.49 -0.53 2esqA1 ILE 6 HG13 -0.49 0.12 0.03 -0.04 1.21 0.83 2esqA1 ILE 6 HG23 -0.54 0.03 -0.05 -0.04 0.93 0.32 2esqA1 ILE 6 HD13 -1.22 0.02 -0.13 -0.04 0.88 -0.50 2esqA1 HIS 7 H 0.01 0.62 -0.11 -0.55 8.41 8.38 2esqA1 HIS 7 HA 0.03 0.04 0.42 -0.75 4.63 4.36 2esqA1 HIS 7 HB2 -0.00 0.13 0.19 -0.04 3.26 3.55 2esqA1 HIS 7 HB3 0.00 -0.05 -0.01 -0.04 3.20 3.10 2esqA1 HIS 7 HD2 -0.00 0.05 -0.08 -0.04 6.97 6.89 2esqA1 HIS 7 HE1 -0.01 0.00 0.01 -0.04 7.75 7.70 2esqA1 LYS 8 H 0.10 0.60 -0.15 -0.55 8.42 8.41 2esqA1 LYS 8 HA 0.07 0.00 0.54 -0.75 4.32 4.17 2esqA1 LYS 8 HB2 0.05 0.00 0.15 -0.04 1.87 2.04 2esqA1 LYS 8 HB3 0.05 0.00 0.22 -0.04 1.79 2.02 2esqA1 LYS 8 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.34 2esqA1 LYS 8 HG3 0.04 -0.03 0.06 -0.04 1.46 1.48 2esqA1 LYS 8 HD2 0.03 0.03 0.02 -0.04 1.69 1.72 2esqA1 LYS 8 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.63 2esqA1 LYS 8 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2esqA1 LYS 8 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2esqA1 GLU 9 H 0.08 0.69 -0.08 -0.55 8.60 8.74 2esqA1 GLU 9 HA 0.11 0.01 0.39 -0.75 4.29 4.05 2esqA1 GLU 9 HB2 0.08 0.17 0.16 -0.04 2.09 2.47 2esqA1 GLU 9 HB3 0.16 -0.20 0.05 -0.04 1.99 1.96 2esqA1 GLU 9 HG2 0.10 -0.05 0.05 -0.04 2.34 2.40 2esqA1 GLU 9 HG3 0.09 0.24 0.09 -0.04 2.34 2.72 2esqA1 LEU 10 H 0.23 0.65 -0.07 -0.55 8.37 8.63 2esqA1 LEU 10 HA 0.18 0.04 0.64 -0.75 4.35 4.44 2esqA1 LEU 10 HB2 0.15 0.04 0.17 -0.04 1.64 1.95 2esqA1 LEU 10 HB3 0.07 0.12 0.22 -0.04 1.64 2.01 2esqA1 LEU 10 HG -0.12 -0.01 -0.08 -0.04 1.64 1.39 2esqA1 LEU 10 HD13 -0.58 -0.03 0.15 -0.04 0.93 0.43 2esqA1 LEU 10 HD23 -0.23 -0.00 0.04 -0.04 0.89 0.66 2esqA1 ASN 11 H 0.08 0.54 -0.11 -0.55 8.53 8.49 2esqA1 ASN 11 HA 0.02 0.03 0.40 -0.75 4.76 4.46 2esqA1 ASN 11 HB2 0.05 0.10 0.21 -0.04 2.88 3.20 2esqA1 ASN 11 HB3 0.03 -0.04 0.06 -0.04 2.79 2.79 2esqA1 ASN 11 HD21 0.02 -0.05 -0.01 -0.04 7.03 6.95 2esqA1 ASN 11 HD22 0.03 -0.04 0.00 -0.04 7.74 7.69 2esqA1 ASP 12 H 0.07 0.45 -0.18 -0.55 8.40 8.20 2esqA1 ASP 12 HA 0.04 0.01 0.26 -0.75 4.63 4.18 2esqA1 ASP 12 HB2 0.08 0.09 0.14 -0.04 2.71 2.97 2esqA1 ASP 12 HB3 0.05 -0.04 -0.04 -0.04 2.70 2.63 2esqA1 LEU 13 H 0.09 0.44 -0.21 -0.55 8.37 8.14 2esqA1 LEU 13 HA 0.06 0.06 0.34 -0.75 4.35 4.06 2esqA1 LEU 13 HB2 0.16 -0.08 0.12 -0.04 1.64 1.80 2esqA1 LEU 13 HB3 0.10 0.14 0.15 -0.04 1.64 1.98 2esqA1 LEU 13 HG 0.08 0.02 0.03 -0.04 1.64 1.72 2esqA1 LEU 13 HD13 0.20 -0.06 -0.13 -0.04 0.93 0.90 2esqA1 LEU 13 HD23 0.03 0.04 -0.06 -0.04 0.89 0.87 2esqA1 ALA 14 H 0.02 0.45 -0.17 -0.55 8.40 8.15 2esqA1 ALA 14 HA -0.01 0.01 0.43 -0.75 4.34 4.02 2esqA1 ALA 14 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2esqA1 ARG 15 H 0.01 0.35 -0.21 -0.55 8.46 8.06 2esqA1 ARG 15 HA 0.01 0.02 0.54 -0.75 4.34 4.15 2esqA1 ARG 15 HB2 0.02 0.06 0.13 -0.04 1.90 2.07 2esqA1 ARG 15 HB3 0.01 -0.07 0.07 -0.04 1.80 1.76 2esqA1 ARG 15 HG2 0.00 -0.06 0.04 -0.04 1.67 1.62 2esqA1 ARG 15 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 2esqA1 ARG 15 HD2 0.01 0.11 -0.04 -0.04 3.22 3.27 2esqA1 ARG 15 HD3 0.01 -0.07 0.00 -0.04 3.22 3.12 2esqA1 ASP 16 H 0.02 0.35 -0.31 -0.55 8.40 7.92 2esqA1 ASP 16 HA 0.01 0.15 0.78 -0.75 4.63 4.81 2esqA1 ASP 16 HB2 0.02 -0.03 -0.24 -0.04 2.71 2.41 2esqA1 ASP 16 HB3 0.02 0.01 0.11 -0.04 2.70 2.80 2esqA1 PRO 17 HA 0.03 0.03 0.42 -0.51 4.44 4.41 2esqA1 PRO 17 HB2 0.01 -0.00 0.08 -0.04 2.28 2.32 2esqA1 PRO 17 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 2esqA1 PRO 17 HG2 0.00 -0.06 0.06 -0.04 2.03 2.00 2esqA1 PRO 17 HG3 0.00 0.13 0.08 -0.04 2.03 2.20 2esqA1 PRO 17 HD2 0.01 0.02 0.10 -0.04 3.68 3.77 2esqA1 PRO 17 HD3 0.01 0.18 -0.32 -0.04 3.65 3.47 2esqA1 PRO 18 HA 0.03 0.05 0.54 -0.51 4.44 4.54 2esqA1 PRO 18 HB2 0.03 -0.06 -0.05 -0.04 2.28 2.16 2esqA1 PRO 18 HB3 0.04 -0.02 0.09 -0.04 2.02 2.09 2esqA1 PRO 18 HG2 0.04 -0.01 0.02 -0.04 2.03 2.04 2esqA1 PRO 18 HG3 0.06 -0.15 0.08 -0.04 2.03 1.98 2esqA1 PRO 18 HD2 0.04 0.16 0.15 -0.04 3.68 3.98 2esqA1 PRO 18 HD3 0.05 0.15 0.21 -0.04 3.65 4.02 2esqA1 ALA 19 H 0.02 0.08 0.16 -0.55 8.40 8.11 2esqA1 ALA 19 HA 0.03 0.04 0.29 -0.75 4.34 3.94 2esqA1 ALA 19 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2esqA1 GLN 20 H 0.03 0.10 0.02 -0.55 8.47 8.07 2esqA1 GLN 20 HA 0.01 0.20 0.58 -0.75 4.36 4.39 2esqA1 GLN 20 HB2 0.04 -0.04 0.17 -0.04 2.15 2.28 2esqA1 GLN 20 HB3 0.03 -0.00 0.19 -0.04 2.02 2.20 2esqA1 GLN 20 HG2 0.02 0.10 -0.07 -0.04 2.40 2.42 2esqA1 GLN 20 HG3 0.03 -0.08 -0.16 -0.04 2.39 2.14 2esqA1 GLN 20 HE21 0.06 0.02 -0.03 -0.04 6.97 6.97 2esqA1 GLN 20 HE22 0.05 -0.02 -0.04 -0.04 7.69 7.64 2esqA1 CYS 21 H 0.01 0.55 -0.13 -0.55 8.50 8.38 2esqA1 CYS 21 HA -0.01 0.21 1.05 -0.75 4.58 5.07 2esqA1 CYS 21 HB2 0.02 0.15 0.05 -0.04 2.97 3.15 2esqA1 CYS 21 HB3 0.00 0.01 0.05 -0.04 2.97 2.99 2esqA1 SER 22 H -0.04 0.51 0.37 -0.55 8.46 8.76 2esqA1 SER 22 HA -0.02 0.22 0.78 -0.75 4.49 4.72 2esqA1 SER 22 HB2 -0.05 0.03 0.03 -0.04 3.95 3.92 2esqA1 SER 22 HB3 -0.04 0.05 -0.10 -0.04 3.93 3.80 2esqA1 ALA 23 H -0.03 0.35 0.17 -0.55 8.40 8.35 2esqA1 ALA 23 HA 0.03 0.24 0.60 -0.75 4.34 4.46 2esqA1 ALA 23 HB3 0.31 -0.01 -0.02 -0.04 1.41 1.66 2esqA1 GLY 24 H -0.12 0.61 0.34 -0.55 8.43 8.72 2esqA1 GLY 24 HA2 -2.01 0.01 0.24 -0.51 4.01 1.74 2esqA1 GLY 24 HA3 -0.69 0.11 0.58 -0.51 4.01 3.51 2esqA1 PRO 25 HA -0.36 0.17 0.38 -0.51 4.44 4.12 2esqA1 PRO 25 HB2 -0.23 0.13 -0.21 -0.04 2.28 1.94 2esqA1 PRO 25 HB3 -0.15 0.09 -0.33 -0.04 2.02 1.59 2esqA1 PRO 25 HG2 -0.31 0.03 -0.00 -0.04 2.03 1.70 2esqA1 PRO 25 HG3 -0.41 0.02 -0.01 -0.04 2.03 1.59 2esqA1 PRO 25 HD2 -0.64 0.12 0.19 -0.04 3.68 3.31 2esqA1 PRO 25 HD3 -1.58 0.09 0.19 -0.04 3.65 2.31 2esqA1 VAL 26 H -0.16 0.77 0.40 -0.55 8.24 8.70 2esqA1 VAL 26 HA -0.13 0.06 0.76 -0.75 4.13 4.07 2esqA1 VAL 26 HB -0.26 0.02 0.21 -0.04 2.12 2.05 2esqA1 VAL 26 HG13 -0.05 -0.02 -0.01 -0.04 0.97 0.85 2esqA1 VAL 26 HG23 -0.51 -0.01 -0.14 -0.04 0.95 0.25 2esqA1 GLY 27 H -0.08 0.25 0.05 -0.55 8.43 8.10 2esqA1 GLY 27 HA2 -0.03 0.05 0.31 -0.51 4.01 3.83 2esqA1 GLY 27 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 2esqA1 ASP 28 H 0.01 0.12 0.22 -0.55 8.40 8.20 2esqA1 ASP 28 HA 0.00 0.20 0.64 -0.75 4.63 4.71 2esqA1 ASP 28 HB2 0.03 -0.00 0.10 -0.04 2.71 2.79 2esqA1 ASP 28 HB3 0.03 -0.00 0.15 -0.04 2.70 2.84 2esqA1 ASP 29 H 0.04 0.54 -0.16 -0.55 8.40 8.28 2esqA1 ASP 29 HA 0.13 0.07 0.61 -0.75 4.63 4.69 2esqA1 ASP 29 HB2 0.12 -0.01 0.14 -0.04 2.71 2.93 2esqA1 ASP 29 HB3 0.14 0.17 0.31 -0.04 2.70 3.28 2esqA1 MET 30 H 0.15 0.24 0.20 -0.55 8.47 8.51 2esqA1 MET 30 HA 0.08 0.11 0.26 -0.75 4.52 4.23 2esqA1 MET 30 HB2 -0.02 -0.02 0.05 -0.04 2.15 2.11 2esqA1 MET 30 HB3 -0.29 -0.00 0.03 -0.04 2.03 1.73 2esqA1 MET 30 HG2 0.03 0.10 0.05 -0.04 2.63 2.77 2esqA1 MET 30 HG3 -0.14 -0.01 0.03 -0.04 2.56 2.40 2esqA1 MET 30 HE3 -0.36 -0.00 -0.02 -0.04 2.10 1.67 2esqA1 PHE 31 H 0.42 0.01 -0.31 -0.55 8.34 7.91 2esqA1 PHE 31 HA 0.12 0.23 0.90 -0.75 4.62 5.11 2esqA1 PHE 31 HB2 0.11 -0.04 0.02 -0.04 3.15 3.20 2esqA1 PHE 31 HB3 0.11 0.10 0.15 -0.04 3.06 3.38 2esqA1 PHE 31 HD2 0.05 0.05 -0.10 -0.04 7.28 7.24 2esqA1 PHE 31 HE2 0.03 0.05 -0.09 -0.04 7.38 7.33 2esqA1 PHE 31 HZ 0.03 0.09 -0.02 -0.04 7.32 7.38 2esqA1 HIS 32 H 0.37 0.35 -0.21 -0.55 8.41 8.37 2esqA1 HIS 32 HA -0.13 0.32 1.13 -0.75 4.63 5.20 2esqA1 HIS 32 HB2 0.07 -0.03 0.04 -0.04 3.26 3.30 2esqA1 HIS 32 HB3 0.09 -0.04 0.20 -0.04 3.20 3.41 2esqA1 HIS 32 HD2 -0.53 0.26 0.13 -0.04 6.97 6.79 2esqA1 HIS 32 HE1 0.05 -0.02 -0.03 -0.04 7.75 7.71 2esqA1 TRP 33 H 0.15 0.69 0.26 -0.55 7.97 8.53 2esqA1 TRP 33 HA -0.19 0.12 0.98 -0.75 4.62 4.79 2esqA1 TRP 33 HB2 -0.06 -0.06 -0.09 -0.04 3.23 2.98 2esqA1 TRP 33 HB3 -0.05 0.10 -0.10 -0.04 3.23 3.14 2esqA1 TRP 33 HD1 0.05 -0.12 -0.85 -0.04 7.22 6.26 2esqA1 TRP 33 HE1 -0.24 0.17 0.00 -0.04 10.20 10.09 2esqA1 TRP 33 HE3 0.03 0.01 -0.21 -0.04 7.59 7.39 2esqA1 TRP 33 HZ2 -0.28 0.08 -0.01 -0.04 7.44 7.19 2esqA1 TRP 33 HZ3 0.05 -0.02 -0.20 -0.04 7.13 6.92 2esqA1 TRP 33 HH2 -0.03 -0.05 -0.18 -0.04 7.19 6.89 2esqA1 GLN 34 H -0.01 0.59 0.30 -0.55 8.47 8.81 2esqA1 GLN 34 HA 0.04 0.23 1.00 -0.75 4.36 4.87 2esqA1 GLN 34 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.14 2esqA1 GLN 34 HB3 -0.02 0.01 0.08 -0.04 2.02 2.04 2esqA1 GLN 34 HG2 0.09 0.01 -0.17 -0.04 2.40 2.29 2esqA1 GLN 34 HG3 0.19 0.05 0.16 -0.04 2.39 2.75 2esqA1 GLN 34 HE21 0.09 -0.01 -0.02 -0.04 6.97 6.98 2esqA1 GLN 34 HE22 0.12 0.00 0.01 -0.04 7.69 7.78 2esqA1 ALA 35 H 0.03 0.56 0.34 -0.55 8.40 8.78 2esqA1 ALA 35 HA -0.00 0.21 0.66 -0.75 4.34 4.44 2esqA1 ALA 35 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 2esqA1 THR 36 H -0.09 0.52 0.34 -0.55 8.28 8.50 2esqA1 THR 36 HA -0.33 0.35 0.86 -0.75 4.39 4.52 2esqA1 THR 36 HB -0.50 0.03 0.02 -0.04 4.32 3.82 2esqA1 THR 36 HG23 -0.69 -0.01 -0.16 -0.04 1.22 0.32 2esqA1 ILE 37 H -0.06 0.69 0.29 -0.55 8.25 8.61 2esqA1 ILE 37 HA 0.00 0.18 0.87 -0.75 4.18 4.48 2esqA1 ILE 37 HB 0.08 -0.01 0.05 -0.04 1.89 1.97 2esqA1 ILE 37 HG12 -0.02 0.04 -0.04 -0.04 1.49 1.43 2esqA1 ILE 37 HG13 -0.08 -0.06 -0.45 -0.04 1.21 0.58 2esqA1 ILE 37 HG23 0.06 -0.00 -0.19 -0.04 0.93 0.76 2esqA1 ILE 37 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.57 2esqA1 MET 38 H 0.04 0.53 0.22 -0.55 8.47 8.71 2esqA1 MET 38 HA 0.11 0.00 0.93 -0.75 4.52 4.81 2esqA1 MET 38 HB2 0.06 -0.06 0.15 -0.04 2.15 2.26 2esqA1 MET 38 HB3 0.09 0.06 -0.06 -0.04 2.03 2.08 2esqA1 MET 38 HG2 0.03 0.05 0.07 -0.04 2.63 2.74 2esqA1 MET 38 HG3 0.01 0.00 0.07 -0.04 2.56 2.60 2esqA1 MET 38 HE3 0.04 -0.00 -0.00 -0.04 2.10 2.10 2esqA1 GLY 39 H 0.29 0.74 0.18 -0.55 8.43 9.10 2esqA1 GLY 39 HA2 0.30 0.01 0.27 -0.51 4.01 4.09 2esqA1 GLY 39 HA3 0.43 0.32 0.11 -0.51 4.01 4.35 2esqA1 PRO 40 HA 0.10 -0.00 0.36 -0.51 4.44 4.38 2esqA1 PRO 40 HB2 0.14 0.00 -0.04 -0.04 2.28 2.33 2esqA1 PRO 40 HB3 0.09 0.04 0.04 -0.04 2.02 2.14 2esqA1 PRO 40 HG2 0.12 0.07 0.02 -0.04 2.03 2.19 2esqA1 PRO 40 HG3 0.09 0.01 0.05 -0.04 2.03 2.14 2esqA1 PRO 40 HD2 0.25 0.02 0.07 -0.04 3.68 3.97 2esqA1 PRO 40 HD3 0.11 0.19 0.14 -0.04 3.65 4.04 2esqA1 ASN 41 H 0.07 0.09 0.15 -0.55 8.53 8.30 2esqA1 ASN 41 HA 0.07 0.02 0.60 -0.75 4.76 4.70 2esqA1 ASN 41 HB2 0.05 -0.01 0.12 -0.04 2.88 3.00 2esqA1 ASN 41 HB3 0.04 0.02 0.01 -0.04 2.79 2.82 2esqA1 ASN 41 HD21 0.04 0.02 0.03 -0.04 7.03 7.07 2esqA1 ASN 41 HD22 0.04 -0.00 0.03 -0.04 7.74 7.76 2esqA1 ASP 42 H 0.05 0.12 0.18 -0.55 8.40 8.20 2esqA1 ASP 42 HA 0.03 -0.01 0.34 -0.75 4.63 4.24 2esqA1 ASP 42 HB2 0.04 0.15 0.15 -0.04 2.71 3.01 2esqA1 ASP 42 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 2esqA1 SER 43 H 0.07 0.32 -0.34 -0.55 8.46 7.97 2esqA1 SER 43 HA 0.05 0.23 0.65 -0.75 4.49 4.67 2esqA1 SER 43 HB2 0.16 0.11 0.07 -0.04 3.95 4.25 2esqA1 SER 43 HB3 0.14 0.04 -0.11 -0.04 3.93 3.95 2esqA1 PRO 44 HA -0.10 0.11 0.54 -0.51 4.44 4.48 2esqA1 PRO 44 HB2 -0.43 -0.03 -0.04 -0.04 2.28 1.74 2esqA1 PRO 44 HB3 -0.19 0.07 0.20 -0.04 2.02 2.06 2esqA1 PRO 44 HG2 -0.70 0.07 0.05 -0.04 2.03 1.40 2esqA1 PRO 44 HG3 -0.12 0.00 0.10 -0.04 2.03 1.96 2esqA1 PRO 44 HD2 -0.10 0.18 0.20 -0.04 3.68 3.92 2esqA1 PRO 44 HD3 -0.01 0.16 0.15 -0.04 3.65 3.90 2esqA1 TYR 45 H -0.13 0.06 -0.55 -0.55 8.29 7.12 2esqA1 TYR 45 HA 0.24 0.19 0.61 -0.75 4.56 4.85 2esqA1 TYR 45 HB2 0.12 -0.01 -0.05 -0.04 3.06 3.08 2esqA1 TYR 45 HB3 0.31 -0.03 0.07 -0.04 2.98 3.29 2esqA1 TYR 45 HD2 0.14 0.03 -0.08 -0.04 7.15 7.20 2esqA1 TYR 45 HE2 0.11 0.17 0.04 -0.04 6.85 7.13 2esqA1 GLN 46 H 0.11 0.37 -0.32 -0.55 8.47 8.09 2esqA1 GLN 46 HA 0.15 0.10 0.16 -0.75 4.36 4.02 2esqA1 GLN 46 HB2 0.08 -0.01 0.20 -0.04 2.15 2.38 2esqA1 GLN 46 HB3 0.06 0.04 0.09 -0.04 2.02 2.16 2esqA1 GLN 46 HG2 0.06 0.05 -0.24 -0.04 2.40 2.23 2esqA1 GLN 46 HG3 0.07 -0.01 0.02 -0.04 2.39 2.42 2esqA1 GLN 46 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 2esqA1 GLN 46 HE22 0.04 0.05 -0.03 -0.04 7.69 7.70 2esqA1 GLY 47 H 0.11 0.15 0.15 -0.55 8.43 8.30 2esqA1 GLY 47 HA2 0.06 -0.05 0.36 -0.51 4.01 3.87 2esqA1 GLY 47 HA3 0.06 0.10 0.57 -0.51 4.01 4.23 2esqA1 GLY 48 H 0.20 0.49 -0.16 -0.55 8.43 8.41 2esqA1 GLY 48 HA2 -0.07 0.29 0.56 -0.51 4.01 4.28 2esqA1 GLY 48 HA3 -0.09 -0.02 0.29 -0.51 4.01 3.69 2esqA1 VAL 49 H -0.25 0.77 0.41 -0.55 8.24 8.62 2esqA1 VAL 49 HA -0.04 0.11 0.91 -0.75 4.13 4.35 2esqA1 VAL 49 HB 0.00 0.04 0.16 -0.04 2.12 2.28 2esqA1 VAL 49 HG13 -0.23 -0.03 -0.15 -0.04 0.97 0.52 2esqA1 VAL 49 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2esqA1 PHE 50 H 0.12 0.60 0.27 -0.55 8.34 8.79 2esqA1 PHE 50 HA 0.22 0.19 0.95 -0.75 4.62 5.23 2esqA1 PHE 50 HB2 0.14 -0.03 0.10 -0.04 3.15 3.32 2esqA1 PHE 50 HB3 0.40 0.03 -0.02 -0.04 3.06 3.43 2esqA1 PHE 50 HD2 0.15 0.10 -0.18 -0.04 7.28 7.32 2esqA1 PHE 50 HE2 0.18 0.07 -0.05 -0.04 7.38 7.53 2esqA1 PHE 50 HZ 0.30 0.02 0.00 -0.04 7.32 7.60 2esqA1 PHE 51 H 0.47 0.14 0.27 -0.55 8.34 8.66 2esqA1 PHE 51 HA 0.01 0.35 1.06 -0.75 4.62 5.29 2esqA1 PHE 51 HB2 0.05 -0.07 0.14 -0.04 3.15 3.24 2esqA1 PHE 51 HB3 0.02 0.04 0.07 -0.04 3.06 3.16 2esqA1 PHE 51 HD2 0.01 0.02 -0.00 -0.04 7.28 7.26 2esqA1 PHE 51 HE2 -0.01 0.03 -0.07 -0.04 7.38 7.28 2esqA1 PHE 51 HZ -0.01 0.00 -0.06 -0.04 7.32 7.22 2esqA1 LEU 52 H 0.03 0.65 0.44 -0.55 8.37 8.95 2esqA1 LEU 52 HA -0.06 0.15 1.08 -0.75 4.35 4.77 2esqA1 LEU 52 HB2 -0.15 -0.10 -0.07 -0.04 1.64 1.28 2esqA1 LEU 52 HB3 -0.21 0.08 -0.04 -0.04 1.64 1.43 2esqA1 LEU 52 HG -0.85 0.08 -0.36 -0.04 1.64 0.47 2esqA1 LEU 52 HD13 -0.30 -0.01 -0.37 -0.04 0.93 0.21 2esqA1 LEU 52 HD23 -0.67 -0.01 -0.26 -0.04 0.89 -0.09 2esqA1 THR 53 H 0.01 0.68 0.34 -0.55 8.28 8.76 2esqA1 THR 53 HA 0.08 0.00 0.96 -0.75 4.39 4.68 2esqA1 THR 53 HB 0.15 0.00 0.01 -0.04 4.32 4.44 2esqA1 THR 53 HG23 0.09 0.03 -0.03 -0.04 1.22 1.28 2esqA1 ILE 54 H -0.00 0.72 0.31 -0.55 8.25 8.73 2esqA1 ILE 54 HA -0.17 0.43 1.09 -0.75 4.18 4.78 2esqA1 ILE 54 HB -0.14 -0.07 -0.04 -0.04 1.89 1.60 2esqA1 ILE 54 HG12 -0.21 0.03 -0.24 -0.04 1.49 1.03 2esqA1 ILE 54 HG13 -0.09 -0.12 -0.76 -0.04 1.21 0.20 2esqA1 ILE 54 HG23 -0.98 -0.01 -0.31 -0.04 0.93 -0.41 2esqA1 ILE 54 HD13 -0.01 -0.01 -0.30 -0.04 0.88 0.53 2esqA1 HIS 55 H -0.15 0.66 0.34 -0.55 8.41 8.71 2esqA1 HIS 55 HA -0.02 0.33 1.12 -0.75 4.63 5.31 2esqA1 HIS 55 HB2 -0.12 -0.05 0.16 -0.04 3.26 3.21 2esqA1 HIS 55 HB3 -0.05 0.04 0.00 -0.04 3.20 3.15 2esqA1 HIS 55 HD2 -0.07 0.01 -0.00 -0.04 6.97 6.86 2esqA1 HIS 55 HE1 -0.21 -0.01 -0.10 -0.04 7.75 7.39 2esqA1 PHE 56 H 0.13 0.68 0.31 -0.55 8.34 8.91 2esqA1 PHE 56 HA -0.33 0.08 0.69 -0.75 4.62 4.31 2esqA1 PHE 56 HB2 -0.28 -0.03 0.13 -0.04 3.15 2.93 2esqA1 PHE 56 HB3 -0.47 0.08 0.00 -0.04 3.06 2.62 2esqA1 PHE 56 HD2 -1.41 0.05 -0.05 -0.04 7.28 5.83 2esqA1 PHE 56 HE2 -2.13 -0.05 -0.12 -0.04 7.38 5.04 2esqA1 PHE 56 HZ -1.79 -0.08 -0.10 -0.04 7.32 5.30 2esqA1 PRO 57 HA 0.09 0.11 0.56 -0.51 4.44 4.69 2esqA1 PRO 57 HB2 0.07 -0.18 -0.02 -0.04 2.28 2.11 2esqA1 PRO 57 HB3 0.00 0.11 0.04 -0.04 2.02 2.14 2esqA1 PRO 57 HG2 0.16 -0.15 -0.14 -0.04 2.03 1.86 2esqA1 PRO 57 HG3 -0.05 0.27 -0.28 -0.04 2.03 1.93 2esqA1 PRO 57 HD2 0.06 0.02 0.10 -0.04 3.68 3.81 2esqA1 PRO 57 HD3 -0.13 0.28 0.15 -0.04 3.65 3.91 2esqA1 THR 58 H 0.05 0.14 0.17 -0.55 8.28 8.09 2esqA1 THR 58 HA 0.13 0.16 0.35 -0.75 4.39 4.28 2esqA1 THR 58 HB -0.01 0.11 0.12 -0.04 4.32 4.50 2esqA1 THR 58 HG23 -0.18 -0.00 0.07 -0.04 1.22 1.06 2esqA1 ASP 59 H 0.13 0.01 -0.27 -0.55 8.40 7.71 2esqA1 ASP 59 HA 0.18 0.25 0.84 -0.75 4.63 5.15 2esqA1 ASP 59 HB2 0.17 -0.02 0.13 -0.04 2.71 2.96 2esqA1 ASP 59 HB3 0.10 0.02 0.02 -0.04 2.70 2.80 2esqA1 TYR 60 H 0.31 0.41 -0.43 -0.55 8.29 8.03 2esqA1 TYR 60 HA 0.08 0.02 0.44 -0.75 4.56 4.34 2esqA1 TYR 60 HB2 0.12 0.16 0.08 -0.04 3.06 3.39 2esqA1 TYR 60 HB3 0.06 -0.04 -0.01 -0.04 2.98 2.95 2esqA1 TYR 60 HD2 -0.13 0.12 -0.07 -0.04 7.15 7.04 2esqA1 TYR 60 HE2 -0.18 -0.03 -0.08 -0.04 6.85 6.52 2esqA1 PRO 61 HA -1.33 0.07 0.28 -0.51 4.44 2.95 2esqA1 PRO 61 HB2 -0.49 0.10 0.21 -0.04 2.28 2.06 2esqA1 PRO 61 HB3 -0.72 -0.02 0.11 -0.04 2.02 1.35 2esqA1 PRO 61 HG2 -1.18 0.01 -0.07 -0.04 2.03 0.75 2esqA1 PRO 61 HG3 -0.38 0.02 0.08 -0.04 2.03 1.71 2esqA1 PRO 61 HD2 0.05 0.07 0.17 -0.04 3.68 3.93 2esqA1 PRO 61 HD3 -0.10 0.06 0.16 -0.04 3.65 3.74 2esqA1 PHE 62 H 0.16 0.57 0.23 -0.55 8.34 8.75 2esqA1 PHE 62 HA 0.24 0.13 0.64 -0.75 4.62 4.87 2esqA1 PHE 62 HB2 0.07 0.12 0.10 -0.04 3.15 3.40 2esqA1 PHE 62 HB3 0.08 -0.04 0.13 -0.04 3.06 3.20 2esqA1 PHE 62 HD2 0.04 0.08 -0.05 -0.04 7.28 7.31 2esqA1 PHE 62 HE2 0.00 -0.02 -0.03 -0.04 7.38 7.29 2esqA1 PHE 62 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 2esqA1 LYS 63 H 0.11 0.10 -0.25 -0.55 8.42 7.83 2esqA1 LYS 63 HA 0.00 0.22 0.45 -0.75 4.32 4.24 2esqA1 LYS 63 HB2 0.03 -0.18 -0.15 -0.04 1.87 1.53 2esqA1 LYS 63 HB3 -0.07 0.12 -0.01 -0.04 1.79 1.78 2esqA1 LYS 63 HG2 0.08 0.14 0.01 -0.04 1.46 1.66 2esqA1 LYS 63 HG3 0.12 -0.08 -0.42 -0.04 1.46 1.04 2esqA1 LYS 63 HD2 0.04 -0.12 -0.07 -0.04 1.69 1.49 2esqA1 LYS 63 HD3 0.01 0.04 -0.03 -0.04 1.68 1.67 2esqA1 LYS 63 HE2 0.04 0.04 -0.02 -0.04 2.99 3.01 2esqA1 LYS 63 HE3 0.07 0.01 -0.07 -0.04 2.99 2.96 2esqA1 PRO 64 HA -2.59 0.04 0.27 -0.51 4.44 1.65 2esqA1 PRO 64 HB2 -0.43 0.21 0.02 -0.04 2.28 2.04 2esqA1 PRO 64 HB3 -0.49 0.03 0.07 -0.04 2.02 1.59 2esqA1 PRO 64 HG2 -0.21 -0.00 0.03 -0.04 2.03 1.81 2esqA1 PRO 64 HG3 -0.08 0.10 -0.06 -0.04 2.03 1.94 2esqA1 PRO 64 HD2 -0.17 0.02 0.15 -0.04 3.68 3.63 2esqA1 PRO 64 HD3 -0.17 0.17 0.09 -0.04 3.65 3.70 2esqA1 PRO 65 HA -0.42 0.19 0.67 -0.51 4.44 4.37 2esqA1 PRO 65 HB2 -0.68 0.02 -0.17 -0.04 2.28 1.42 2esqA1 PRO 65 HB3 -1.08 -0.03 -0.02 -0.04 2.02 0.85 2esqA1 PRO 65 HG2 -0.32 0.01 -0.08 -0.04 2.03 1.60 2esqA1 PRO 65 HG3 -0.31 -0.08 -0.07 -0.04 2.03 1.52 2esqA1 PRO 65 HD2 -0.96 0.11 0.16 -0.04 3.68 2.96 2esqA1 PRO 65 HD3 -0.99 0.13 0.11 -0.04 3.65 2.85 2esqA1 LYS 66 H -0.23 0.67 0.36 -0.55 8.42 8.67 2esqA1 LYS 66 HA -0.13 0.15 0.81 -0.75 4.32 4.40 2esqA1 LYS 66 HB2 -0.06 -0.03 0.23 -0.04 1.87 1.97 2esqA1 LYS 66 HB3 -0.06 -0.01 0.01 -0.04 1.79 1.68 2esqA1 LYS 66 HG2 -0.09 0.05 0.03 -0.04 1.46 1.41 2esqA1 LYS 66 HG3 -0.11 0.08 -0.03 -0.04 1.46 1.35 2esqA1 LYS 66 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.52 2esqA1 LYS 66 HD3 -0.09 -0.02 -0.01 -0.04 1.68 1.52 2esqA1 LYS 66 HE2 -0.07 0.05 -0.01 -0.04 2.99 2.92 2esqA1 LYS 66 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2esqA1 VAL 67 H -0.08 0.28 0.16 -0.55 8.24 8.05 2esqA1 VAL 67 HA -0.10 0.34 1.05 -0.75 4.13 4.66 2esqA1 VAL 67 HB -0.08 -0.02 0.01 -0.04 2.12 1.99 2esqA1 VAL 67 HG13 -0.13 -0.00 -0.20 -0.04 0.97 0.59 2esqA1 VAL 67 HG23 -0.20 0.01 -0.35 -0.04 0.95 0.37 2esqA1 ALA 68 H -0.03 0.54 0.34 -0.55 8.40 8.70 2esqA1 ALA 68 HA 0.06 0.20 0.85 -0.75 4.34 4.70 2esqA1 ALA 68 HB3 0.05 0.01 -0.11 -0.04 1.41 1.31 2esqA1 PHE 69 H 0.34 0.56 0.26 -0.55 8.34 8.94 2esqA1 PHE 69 HA 0.06 0.07 0.86 -0.75 4.62 4.86 2esqA1 PHE 69 HB2 0.02 -0.06 0.10 -0.04 3.15 3.17 2esqA1 PHE 69 HB3 0.09 0.20 -0.02 -0.04 3.06 3.29 2esqA1 PHE 69 HD2 0.05 0.04 -0.05 -0.04 7.28 7.28 2esqA1 PHE 69 HE2 -0.18 -0.03 -0.15 -0.04 7.38 6.98 2esqA1 PHE 69 HZ -0.23 -0.03 -0.17 -0.04 7.32 6.84 2esqA1 THR 70 H 0.18 0.61 0.30 -0.55 8.28 8.82 2esqA1 THR 70 HA 0.11 0.21 0.75 -0.75 4.39 4.71 2esqA1 THR 70 HB 0.07 -0.01 0.07 -0.04 4.32 4.41 2esqA1 THR 70 HG23 0.09 -0.01 -0.19 -0.04 1.22 1.07 2esqA1 THR 71 H 0.33 0.17 0.22 -0.55 8.28 8.46 2esqA1 THR 71 HA 0.15 0.11 0.58 -0.75 4.39 4.48 2esqA1 THR 71 HB 0.55 -0.06 0.19 -0.04 4.32 4.97 2esqA1 THR 71 HG23 0.14 0.15 0.00 -0.04 1.22 1.48 2esqA1 ARG 72 H 0.03 0.12 0.15 -0.55 8.46 8.21 2esqA1 ARG 72 HA 0.06 0.10 0.43 -0.75 4.34 4.18 2esqA1 ARG 72 HB2 -0.65 -0.00 0.07 -0.04 1.90 1.27 2esqA1 ARG 72 HB3 -0.34 -0.03 -0.07 -0.04 1.80 1.31 2esqA1 ARG 72 HG2 -0.16 0.06 0.02 -0.04 1.67 1.55 2esqA1 ARG 72 HG3 -0.24 0.03 0.08 -0.04 1.67 1.51 2esqA1 ARG 72 HD2 -0.38 0.00 0.02 -0.04 3.22 2.82 2esqA1 ARG 72 HD3 -1.52 0.00 0.00 -0.04 3.22 1.67 2esqA1 ILE 73 H 0.23 0.28 0.12 -0.55 8.25 8.33 2esqA1 ILE 73 HA 0.50 0.15 0.68 -0.75 4.18 4.76 2esqA1 ILE 73 HB 0.02 0.12 -0.37 -0.04 1.89 1.62 2esqA1 ILE 73 HG12 -0.18 0.00 -0.39 -0.04 1.49 0.88 2esqA1 ILE 73 HG13 -0.01 0.01 -0.03 -0.04 1.21 1.14 2esqA1 ILE 73 HG23 -0.51 -0.00 -0.17 -0.04 0.93 0.21 2esqA1 ILE 73 HD13 -1.43 -0.01 -0.14 -0.04 0.88 -0.74 2esqA1 TYR 74 H 0.44 0.23 0.06 -0.55 8.29 8.46 2esqA1 TYR 74 HA -0.43 0.09 0.70 -0.75 4.56 4.17 2esqA1 TYR 74 HB2 -1.03 0.01 0.01 -0.04 3.06 2.01 2esqA1 TYR 74 HB3 -0.30 0.02 0.16 -0.04 2.98 2.81 2esqA1 TYR 74 HD2 -1.61 0.04 -0.07 -0.04 7.15 5.46 2esqA1 TYR 74 HE2 -0.31 -0.02 -0.03 -0.04 6.85 6.46 2esqA1 HIS 75 H -0.27 0.34 0.15 -0.55 8.41 8.08 2esqA1 HIS 75 HA 0.08 0.20 0.68 -0.75 4.63 4.83 2esqA1 HIS 75 HB2 -0.16 0.10 -0.46 -0.04 3.26 2.70 2esqA1 HIS 75 HB3 -0.21 -0.03 -0.13 -0.04 3.20 2.79 2esqA1 HIS 75 HD2 0.01 0.09 0.02 -0.04 6.97 7.04 2esqA1 HIS 75 HE1 -0.13 -0.06 -0.04 -0.04 7.75 7.48 2esqA1 PRO 76 HA -0.16 0.02 0.39 -0.51 4.44 4.18 2esqA1 PRO 76 HB2 -0.27 0.05 -0.17 -0.04 2.28 1.85 2esqA1 PRO 76 HB3 -0.20 -0.02 0.00 -0.04 2.02 1.76 2esqA1 PRO 76 HG2 -0.76 0.09 -0.03 -0.04 2.03 1.29 2esqA1 PRO 76 HG3 -0.31 0.07 -0.25 -0.04 2.03 1.51 2esqA1 PRO 76 HD2 -1.28 0.17 0.15 -0.04 3.68 2.67 2esqA1 PRO 76 HD3 -0.26 0.19 0.13 -0.04 3.65 3.67 2esqA1 ASN 77 H 0.56 0.15 -0.34 -0.55 8.53 8.36 2esqA1 ASN 77 HA 0.00 0.04 0.82 -0.75 4.76 4.87 2esqA1 ASN 77 HB2 0.10 0.03 0.04 -0.04 2.88 3.00 2esqA1 ASN 77 HB3 0.01 0.16 0.28 -0.04 2.79 3.20 2esqA1 ASN 77 HD21 -0.05 0.55 -0.04 -0.04 7.03 7.45 2esqA1 ASN 77 HD22 -0.02 0.18 0.06 -0.04 7.74 7.92 2esqA1 ILE 78 H 0.01 0.40 -0.27 -0.55 8.25 7.84 2esqA1 ILE 78 HA -0.07 0.45 0.99 -0.75 4.18 4.80 2esqA1 ILE 78 HB -0.25 -0.03 -0.01 -0.04 1.89 1.55 2esqA1 ILE 78 HG12 -0.23 0.06 -0.19 -0.04 1.49 1.10 2esqA1 ILE 78 HG13 -0.36 -0.23 -0.62 -0.04 1.21 -0.04 2esqA1 ILE 78 HG23 -0.29 0.06 -0.18 -0.04 0.93 0.48 2esqA1 ILE 78 HD13 -1.00 0.01 -0.18 -0.04 0.88 -0.34 2esqA1 ASN 79 H -0.01 0.33 0.13 -0.55 8.53 8.42 2esqA1 ASN 79 HA -0.01 0.25 0.80 -0.75 4.76 5.05 2esqA1 ASN 79 HB2 0.01 -0.06 0.17 -0.04 2.88 2.96 2esqA1 ASN 79 HB3 -0.01 0.10 -0.07 -0.04 2.79 2.78 2esqA1 ASN 79 HD21 0.01 0.01 0.00 -0.04 7.03 7.01 2esqA1 ASN 79 HD22 0.00 0.12 0.01 -0.04 7.74 7.84 2esqA1 SER 80 H 0.04 0.16 0.18 -0.55 8.46 8.29 2esqA1 SER 80 HA 0.07 0.16 0.34 -0.75 4.49 4.30 2esqA1 SER 80 HB2 0.04 0.06 0.12 -0.04 3.95 4.13 2esqA1 SER 80 HB3 0.09 0.01 0.14 -0.04 3.93 4.12 2esqA1 ASN 81 H 0.02 -0.03 -0.27 -0.55 8.53 7.72 2esqA1 ASN 81 HA 0.02 0.23 0.73 -0.75 4.76 4.98 2esqA1 ASN 81 HB2 0.02 -0.12 0.01 -0.04 2.88 2.74 2esqA1 ASN 81 HB3 0.02 0.07 0.11 -0.04 2.79 2.94 2esqA1 ASN 81 HD21 0.01 0.02 -0.00 -0.04 7.03 7.02 2esqA1 ASN 81 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2esqA1 GLY 82 H 0.04 0.53 -0.38 -0.55 8.43 8.07 2esqA1 GLY 82 HA2 0.10 0.05 0.23 -0.51 4.01 3.89 2esqA1 GLY 82 HA3 0.13 0.46 0.56 -0.51 4.01 4.65 2esqA1 SER 83 H 0.03 -0.10 -0.31 -0.55 8.46 7.54 2esqA1 SER 83 HA 0.04 0.16 0.54 -0.75 4.49 4.48 2esqA1 SER 83 HB2 0.01 -0.12 0.01 -0.04 3.95 3.81 2esqA1 SER 83 HB3 0.01 0.08 -0.02 -0.04 3.93 3.95 2esqA1 ILE 84 H 0.02 0.25 0.21 -0.55 8.25 8.19 2esqA1 ILE 84 HA 0.00 0.25 0.84 -0.75 4.18 4.51 2esqA1 ILE 84 HB 0.03 0.02 0.16 -0.04 1.89 2.05 2esqA1 ILE 84 HG12 0.27 0.01 -0.16 -0.04 1.49 1.56 2esqA1 ILE 84 HG13 0.16 0.09 -0.06 -0.04 1.21 1.36 2esqA1 ILE 84 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.63 2esqA1 ILE 84 HD13 0.06 -0.01 -0.22 -0.04 0.88 0.67 2esqA1 CYS 85 H -0.01 0.78 0.27 -0.55 8.50 8.99 2esqA1 CYS 85 HA 0.00 0.05 0.73 -0.75 4.58 4.61 2esqA1 CYS 85 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.97 2esqA1 CYS 85 HB3 -0.01 0.00 0.30 -0.04 2.97 3.23 2esqA1 LEU 86 H 0.01 0.34 0.02 -0.55 8.37 8.20 2esqA1 LEU 86 HA 0.01 0.13 0.70 -0.75 4.35 4.43 2esqA1 LEU 86 HB2 0.01 0.13 -0.34 -0.04 1.64 1.40 2esqA1 LEU 86 HB3 0.02 0.03 -0.08 -0.04 1.64 1.58 2esqA1 LEU 86 HG 0.04 -0.28 -0.26 -0.04 1.64 1.10 2esqA1 LEU 86 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 2esqA1 LEU 86 HD23 0.03 0.02 -0.17 -0.04 0.89 0.72 2esqA1 ASP 87 H 0.02 0.24 0.09 -0.55 8.40 8.21 2esqA1 ASP 87 HA 0.03 0.06 0.13 -0.75 4.63 4.10 2esqA1 ASP 87 HB2 0.03 0.02 0.04 -0.04 2.71 2.75 2esqA1 ASP 87 HB3 0.02 0.07 0.09 -0.04 2.70 2.83 2esqA1 ILE 88 H 0.06 0.10 -0.27 -0.55 8.25 7.59 2esqA1 ILE 88 HA 0.11 0.06 -0.17 -0.75 4.18 3.44 2esqA1 ILE 88 HB 0.14 0.04 -0.04 -0.04 1.89 1.99 2esqA1 ILE 88 HG12 0.06 -0.06 -0.08 -0.04 1.49 1.37 2esqA1 ILE 88 HG13 0.11 0.06 -0.20 -0.04 1.21 1.14 2esqA1 ILE 88 HG23 0.01 0.04 -0.08 -0.04 0.93 0.85 2esqA1 ILE 88 HD13 0.09 0.01 -0.11 -0.04 0.88 0.83 2esqA1 LEU 89 H 0.08 0.36 -0.37 -0.55 8.37 7.90 2esqA1 LEU 89 HA 0.10 0.17 0.77 -0.75 4.35 4.65 2esqA1 LEU 89 HB2 0.02 0.09 0.11 -0.04 1.64 1.82 2esqA1 LEU 89 HB3 -0.03 0.05 0.21 -0.04 1.64 1.84 2esqA1 LEU 89 HG 0.05 -0.15 -0.09 -0.04 1.64 1.41 2esqA1 LEU 89 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2esqA1 LEU 89 HD23 0.00 0.04 -0.08 -0.04 0.89 0.81 2esqA1 ARG 90 H 0.10 0.30 -0.46 -0.55 8.46 7.85 2esqA1 ARG 90 HA 0.04 0.22 0.85 -0.75 4.34 4.69 2esqA1 ARG 90 HB2 0.04 -0.24 0.22 -0.04 1.90 1.88 2esqA1 ARG 90 HB3 0.03 0.03 0.15 -0.04 1.80 1.96 2esqA1 ARG 90 HG2 0.01 0.13 -0.18 -0.04 1.67 1.59 2esqA1 ARG 90 HG3 0.02 0.01 -0.22 -0.04 1.67 1.45 2esqA1 ARG 90 HD2 0.01 0.02 -0.00 -0.04 3.22 3.21 2esqA1 ARG 90 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 2esqA1 SER 91 H 0.05 0.10 0.18 -0.55 8.46 8.25 2esqA1 SER 91 HA 0.07 0.12 0.02 -0.75 4.49 3.95 2esqA1 SER 91 HB2 0.03 0.03 0.10 -0.04 3.95 4.07 2esqA1 SER 91 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 2esqA1 GLN 92 H 0.09 0.45 -0.28 -0.55 8.47 8.18 2esqA1 GLN 92 HA 0.03 0.22 0.65 -0.75 4.36 4.51 2esqA1 GLN 92 HB2 0.04 -0.15 -0.46 -0.04 2.15 1.54 2esqA1 GLN 92 HB3 0.00 -0.00 0.02 -0.04 2.02 1.99 2esqA1 GLN 92 HG2 0.02 -0.06 -0.14 -0.04 2.40 2.18 2esqA1 GLN 92 HG3 0.01 -0.05 -0.08 -0.04 2.39 2.23 2esqA1 GLN 92 HE21 0.01 0.02 -0.06 -0.04 6.97 6.90 2esqA1 GLN 92 HE22 0.02 -0.06 -0.15 -0.04 7.69 7.45 2esqA1 TRP 93 H 0.24 0.36 -0.27 -0.55 7.97 7.75 2esqA1 TRP 93 HA -0.02 -0.02 0.55 -0.75 4.62 4.38 2esqA1 TRP 93 HB2 -0.00 0.14 0.05 -0.04 3.23 3.38 2esqA1 TRP 93 HB3 0.00 0.03 0.01 -0.04 3.23 3.22 2esqA1 TRP 93 HD1 -0.01 0.05 -0.51 -0.04 7.22 6.71 2esqA1 TRP 93 HE1 -0.19 0.41 -0.51 -0.04 10.20 9.86 2esqA1 TRP 93 HE3 -0.00 0.31 0.05 -0.04 7.59 7.91 2esqA1 TRP 93 HZ2 -0.37 0.02 -0.10 -0.04 7.44 6.95 2esqA1 TRP 93 HZ3 0.02 -0.13 -0.14 -0.04 7.13 6.83 2esqA1 TRP 93 HH2 0.15 -0.16 -0.33 -0.04 7.19 6.81 2esqA1 GLY 94 H -1.34 0.20 0.25 -0.55 8.43 6.99 2esqA1 GLY 94 HA2 -0.33 0.20 0.18 -0.51 4.01 3.56 2esqA1 GLY 94 HA3 -0.37 -0.01 0.44 -0.51 4.01 3.57 2esqA1 PRO 95 HA -0.45 0.31 0.40 -0.51 4.44 4.20 2esqA1 PRO 95 HB2 -0.49 -0.02 0.00 -0.04 2.28 1.73 2esqA1 PRO 95 HB3 -1.09 0.06 -0.06 -0.04 2.02 0.88 2esqA1 PRO 95 HG2 -0.13 -0.02 0.02 -0.04 2.03 1.86 2esqA1 PRO 95 HG3 0.07 0.03 0.03 -0.04 2.03 2.12 2esqA1 PRO 95 HD2 -0.15 0.08 0.22 -0.04 3.68 3.79 2esqA1 PRO 95 HD3 -0.07 0.20 0.14 -0.04 3.65 3.87 2esqA1 ALA 96 H -0.34 0.05 -0.31 -0.55 8.40 7.26 2esqA1 ALA 96 HA -0.19 0.16 0.76 -0.75 4.34 4.31 2esqA1 ALA 96 HB3 -0.16 -0.01 0.04 -0.04 1.41 1.24 2esqA1 LEU 97 H -0.69 0.41 -0.16 -0.55 8.37 7.39 2esqA1 LEU 97 HA -0.24 0.02 0.76 -0.75 4.35 4.14 2esqA1 LEU 97 HB2 -1.92 0.16 0.10 -0.04 1.64 -0.05 2esqA1 LEU 97 HB3 -0.35 -0.11 0.06 -0.04 1.64 1.20 2esqA1 LEU 97 HG -0.64 -0.02 0.06 -0.04 1.64 0.99 2esqA1 LEU 97 HD13 -0.33 0.01 0.05 -0.04 0.93 0.62 2esqA1 LEU 97 HD23 -0.20 -0.00 -0.09 -0.04 0.89 0.57 2esqA1 THR 98 H 0.01 0.10 0.19 -0.55 8.28 8.03 2esqA1 THR 98 HA 0.26 0.32 0.76 -0.75 4.39 4.97 2esqA1 THR 98 HB 0.12 -0.04 0.11 -0.04 4.32 4.48 2esqA1 THR 98 HG23 0.01 0.10 -0.20 -0.04 1.22 1.09 2esqA1 ILE 99 H 0.22 0.27 0.11 -0.55 8.25 8.29 2esqA1 ILE 99 HA 0.10 0.00 0.39 -0.75 4.18 3.91 2esqA1 ILE 99 HB 0.03 0.00 0.05 -0.04 1.89 1.93 2esqA1 ILE 99 HG12 -0.22 0.07 -0.12 -0.04 1.49 1.19 2esqA1 ILE 99 HG13 0.04 0.00 -0.09 -0.04 1.21 1.11 2esqA1 ILE 99 HG23 0.11 0.02 -0.07 -0.04 0.93 0.95 2esqA1 ILE 99 HD13 -0.28 -0.02 -0.09 -0.04 0.88 0.45 2esqA1 SER 100 H 0.12 0.15 -0.18 -0.55 8.46 7.99 2esqA1 SER 100 HA 0.08 0.00 0.40 -0.75 4.49 4.22 2esqA1 SER 100 HB2 0.09 0.00 0.06 -0.04 3.95 4.06 2esqA1 SER 100 HB3 0.07 0.00 0.04 -0.04 3.93 3.99 2esqA1 LYS 101 H 0.06 0.10 -0.21 -0.55 8.42 7.81 2esqA1 LYS 101 HA 0.02 0.10 0.46 -0.75 4.32 4.15 2esqA1 LYS 101 HB2 0.01 -0.16 0.18 -0.04 1.87 1.86 2esqA1 LYS 101 HB3 -0.01 0.05 0.02 -0.04 1.79 1.80 2esqA1 LYS 101 HG2 -0.01 0.04 0.02 -0.04 1.46 1.47 2esqA1 LYS 101 HG3 0.00 -0.04 0.03 -0.04 1.46 1.41 2esqA1 LYS 101 HD2 -0.08 -0.02 0.15 -0.04 1.69 1.70 2esqA1 LYS 101 HD3 -0.07 -0.01 0.01 -0.04 1.68 1.58 2esqA1 LYS 101 HE2 -0.03 -0.03 -0.00 -0.04 2.99 2.88 2esqA1 LYS 101 HE3 -0.04 -0.00 0.02 -0.04 2.99 2.93 2esqA1 VAL 102 H 0.10 0.53 -0.14 -0.55 8.24 8.19 2esqA1 VAL 102 HA 0.08 0.00 0.38 -0.75 4.13 3.84 2esqA1 VAL 102 HB 0.07 0.05 0.11 -0.04 2.12 2.31 2esqA1 VAL 102 HG13 -0.00 0.00 -0.20 -0.04 0.97 0.73 2esqA1 VAL 102 HG23 0.29 0.03 -0.10 -0.04 0.95 1.13 2esqA1 LEU 103 H 0.04 0.58 -0.15 -0.55 8.37 8.30 2esqA1 LEU 103 HA -0.01 0.02 0.29 -0.75 4.35 3.91 2esqA1 LEU 103 HB2 0.04 0.07 0.09 -0.04 1.64 1.80 2esqA1 LEU 103 HB3 0.01 0.02 -0.08 -0.04 1.64 1.54 2esqA1 LEU 103 HG 0.02 0.06 0.00 -0.04 1.64 1.69 2esqA1 LEU 103 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 2esqA1 LEU 103 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.68 2esqA1 LEU 104 H 0.03 0.60 -0.11 -0.55 8.37 8.35 2esqA1 LEU 104 HA 0.02 0.02 0.44 -0.75 4.35 4.08 2esqA1 LEU 104 HB2 0.02 0.11 0.16 -0.04 1.64 1.88 2esqA1 LEU 104 HB3 0.02 -0.02 0.03 -0.04 1.64 1.63 2esqA1 LEU 104 HG 0.03 0.18 0.08 -0.04 1.64 1.89 2esqA1 LEU 104 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2esqA1 LEU 104 HD23 0.02 -0.01 0.03 -0.04 0.89 0.89 2esqA1 SER 105 H 0.02 0.53 -0.29 -0.55 8.46 8.18 2esqA1 SER 105 HA 0.02 0.00 0.23 -0.75 4.49 3.98 2esqA1 SER 105 HB2 0.03 0.00 0.13 -0.04 3.95 4.07 2esqA1 SER 105 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 2esqA1 ILE 106 H 0.01 0.58 -0.13 -0.55 8.25 8.16 2esqA1 ILE 106 HA 0.00 0.03 0.37 -0.75 4.18 3.82 2esqA1 ILE 106 HB -0.01 0.08 0.08 -0.04 1.89 2.00 2esqA1 ILE 106 HG12 0.02 -0.03 -0.09 -0.04 1.49 1.34 2esqA1 ILE 106 HG13 0.01 0.13 -0.02 -0.04 1.21 1.29 2esqA1 ILE 106 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.74 2esqA1 ILE 106 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.58 2esqA1 CYS 107 H 0.01 0.63 -0.16 -0.55 8.50 8.44 2esqA1 CYS 107 HA 0.01 0.00 0.36 -0.75 4.58 4.20 2esqA1 CYS 107 HB2 0.02 0.00 0.08 -0.04 2.97 3.03 2esqA1 CYS 107 HB3 0.02 0.14 0.19 -0.04 2.97 3.28 2esqA1 SER 108 H 0.02 0.59 -0.15 -0.55 8.46 8.37 2esqA1 SER 108 HA 0.04 0.02 0.45 -0.75 4.49 4.24 2esqA1 SER 108 HB2 0.02 0.00 0.08 -0.04 3.95 4.02 2esqA1 SER 108 HB3 0.02 0.04 0.07 -0.04 3.93 4.02 2esqA1 LEU 109 H 0.01 0.46 -0.29 -0.55 8.37 8.00 2esqA1 LEU 109 HA 0.04 0.16 0.39 -0.75 4.35 4.18 2esqA1 LEU 109 HB2 -0.00 0.01 0.09 -0.04 1.64 1.70 2esqA1 LEU 109 HB3 -0.05 0.10 0.09 -0.04 1.64 1.73 2esqA1 LEU 109 HG 0.00 -0.04 -0.24 -0.04 1.64 1.32 2esqA1 LEU 109 HD13 0.04 0.00 0.05 -0.04 0.93 0.98 2esqA1 LEU 109 HD23 -0.06 -0.01 -0.08 -0.04 0.89 0.69 2esqA1 LEU 110 H -0.02 0.52 -0.17 -0.55 8.37 8.15 2esqA1 LEU 110 HA 0.10 -0.03 0.43 -0.75 4.35 4.09 2esqA1 LEU 110 HB2 -0.00 0.17 0.15 -0.04 1.64 1.92 2esqA1 LEU 110 HB3 -0.11 -0.07 -0.01 -0.04 1.64 1.42 2esqA1 LEU 110 HG -0.12 0.18 -0.05 -0.04 1.64 1.61 2esqA1 LEU 110 HD13 -0.33 -0.02 -0.11 -0.04 0.93 0.43 2esqA1 LEU 110 HD23 -0.60 -0.03 -0.12 -0.04 0.89 0.10 2esqA1 CYS 111 H 0.09 0.38 -0.25 -0.55 8.50 8.18 2esqA1 CYS 111 HA 0.17 -0.01 0.34 -0.75 4.58 4.33 2esqA1 CYS 111 HB2 0.07 0.15 0.13 -0.04 2.97 3.28 2esqA1 CYS 111 HB3 0.08 -0.05 0.03 -0.04 2.97 2.99 2esqA1 ASP 112 H 0.09 0.34 -0.47 -0.55 8.40 7.81 2esqA1 ASP 112 HA 0.07 0.08 0.79 -0.75 4.63 4.82 2esqA1 ASP 112 HB2 0.06 -0.06 -0.24 -0.04 2.71 2.43 2esqA1 ASP 112 HB3 0.03 -0.05 0.14 -0.04 2.70 2.78 2esqA1 PRO 113 HA -0.05 0.10 0.43 -0.51 4.44 4.41 2esqA1 PRO 113 HB2 -1.08 -0.04 -0.05 -0.04 2.28 1.07 2esqA1 PRO 113 HB3 -0.69 -0.14 0.06 -0.04 2.02 1.21 2esqA1 PRO 113 HG2 -1.17 -0.03 0.06 -0.04 2.03 0.85 2esqA1 PRO 113 HG3 -0.66 0.09 0.08 -0.04 2.03 1.50 2esqA1 PRO 113 HD2 -0.29 0.05 0.16 -0.04 3.68 3.56 2esqA1 PRO 113 HD3 -0.03 0.31 -0.19 -0.04 3.65 3.70 2esqA1 ASN 114 H -0.08 0.12 0.08 -0.55 8.53 8.10 2esqA1 ASN 114 HA -0.07 0.24 0.78 -0.75 4.76 4.95 2esqA1 ASN 114 HB2 -0.03 0.04 0.22 -0.04 2.88 3.06 2esqA1 ASN 114 HB3 -0.03 -0.07 0.12 -0.04 2.79 2.76 2esqA1 ASN 114 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 2esqA1 ASN 114 HD22 -0.00 0.01 0.07 -0.04 7.74 7.77 2esqA1 PRO 115 HA -0.13 0.04 0.28 -0.51 4.44 4.12 2esqA1 PRO 115 HB2 0.01 0.07 -0.02 -0.04 2.28 2.29 2esqA1 PRO 115 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 2esqA1 PRO 115 HG2 0.03 0.01 -0.05 -0.04 2.03 1.98 2esqA1 PRO 115 HG3 0.20 0.10 -0.03 -0.04 2.03 2.26 2esqA1 PRO 115 HD2 -0.04 0.13 0.07 -0.04 3.68 3.80 2esqA1 PRO 115 HD3 -0.24 0.22 -0.24 -0.04 3.65 3.35 2esqA1 ASP 116 H -0.03 0.11 -0.34 -0.55 8.40 7.59 2esqA1 ASP 116 HA -0.01 0.16 0.68 -0.75 4.63 4.70 2esqA1 ASP 116 HB2 -0.01 -0.01 0.02 -0.04 2.71 2.66 2esqA1 ASP 116 HB3 -0.01 0.02 0.10 -0.04 2.70 2.77 2esqA1 ASP 117 H -0.04 0.31 -0.55 -0.55 8.40 7.57 2esqA1 ASP 117 HA -0.01 0.14 0.62 -0.75 4.63 4.63 2esqA1 ASP 117 HB2 -0.02 0.03 0.09 -0.04 2.71 2.76 2esqA1 ASP 117 HB3 -0.02 -0.03 0.25 -0.04 2.70 2.86 2esqA1 PRO 118 HA -0.05 0.07 0.14 -0.51 4.44 4.10 2esqA1 PRO 118 HB2 -0.03 -0.12 -0.22 -0.04 2.28 1.88 2esqA1 PRO 118 HB3 -0.04 0.06 0.01 -0.04 2.02 2.01 2esqA1 PRO 118 HG2 -0.02 -0.01 0.04 -0.04 2.03 2.01 2esqA1 PRO 118 HG3 -0.02 0.03 0.00 -0.04 2.03 2.01 2esqA1 PRO 118 HD2 -0.02 0.16 -0.10 -0.04 3.68 3.69 2esqA1 PRO 118 HD3 -0.02 0.13 -0.67 -0.04 3.65 3.05 2esqA1 LEU 119 H -0.03 0.32 0.36 -0.55 8.37 8.47 2esqA1 LEU 119 HA -0.02 0.19 0.99 -0.75 4.35 4.76 2esqA1 LEU 119 HB2 -0.02 -0.00 -0.12 -0.04 1.64 1.45 2esqA1 LEU 119 HB3 -0.02 -0.10 -0.20 -0.04 1.64 1.28 2esqA1 LEU 119 HG -0.01 0.05 -0.01 -0.04 1.64 1.63 2esqA1 LEU 119 HD13 -0.01 -0.00 -0.28 -0.04 0.93 0.59 2esqA1 LEU 119 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.82 2esqA1 VAL 120 H -0.05 0.48 0.04 -0.55 8.24 8.15 2esqA1 VAL 120 HA -0.03 0.26 0.93 -0.75 4.13 4.53 2esqA1 VAL 120 HB -0.13 -0.03 0.18 -0.04 2.12 2.10 2esqA1 VAL 120 HG13 -0.06 -0.06 0.02 -0.04 0.97 0.82 2esqA1 VAL 120 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.76 2esqA1 PRO 121 HA -0.03 0.11 0.27 -0.51 4.44 4.28 2esqA1 PRO 121 HB2 -0.01 -0.02 0.04 -0.04 2.28 2.26 2esqA1 PRO 121 HB3 -0.01 0.08 0.04 -0.04 2.02 2.09 2esqA1 PRO 121 HG2 -0.00 0.05 0.02 -0.04 2.03 2.06 2esqA1 PRO 121 HG3 -0.01 0.15 -0.05 -0.04 2.03 2.08 2esqA1 PRO 121 HD2 -0.01 0.06 0.12 -0.04 3.68 3.81 2esqA1 PRO 121 HD3 -0.02 0.40 -0.32 -0.04 3.65 3.67 2esqA1 GLU 122 H -0.02 0.16 -0.17 -0.55 8.60 8.02 2esqA1 GLU 122 HA 0.01 0.10 0.48 -0.75 4.29 4.12 2esqA1 GLU 122 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 2esqA1 GLU 122 HB3 0.01 0.00 0.06 -0.04 1.99 2.02 2esqA1 GLU 122 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 2esqA1 GLU 122 HG3 0.06 -0.01 -0.23 -0.04 2.34 2.12 2esqA1 ILE 123 H -0.10 0.21 -0.20 -0.55 8.25 7.61 2esqA1 ILE 123 HA -0.08 0.04 0.40 -0.75 4.18 3.78 2esqA1 ILE 123 HB -0.26 0.13 -0.01 -0.04 1.89 1.71 2esqA1 ILE 123 HG12 -0.66 0.00 -0.06 -0.04 1.49 0.73 2esqA1 ILE 123 HG13 -0.26 -0.08 0.01 -0.04 1.21 0.84 2esqA1 ILE 123 HG23 -0.44 -0.01 -0.24 -0.04 0.93 0.20 2esqA1 ILE 123 HD13 -0.81 0.04 -0.01 -0.04 0.88 0.06 2esqA1 ALA 124 H -0.08 0.50 -0.05 -0.55 8.40 8.22 2esqA1 ALA 124 HA -0.09 -0.01 0.49 -0.75 4.34 3.98 2esqA1 ALA 124 HB3 -0.05 0.07 0.12 -0.04 1.41 1.50 2esqA1 ARG 125 H -0.01 0.44 -0.25 -0.55 8.46 8.10 2esqA1 ARG 125 HA 0.00 0.07 0.30 -0.75 4.34 3.96 2esqA1 ARG 125 HB2 0.00 0.08 0.13 -0.04 1.90 2.07 2esqA1 ARG 125 HB3 0.01 0.06 0.23 -0.04 1.80 2.06 2esqA1 ARG 125 HG2 0.01 -0.06 -0.20 -0.04 1.67 1.38 2esqA1 ARG 125 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2esqA1 ARG 125 HD2 0.01 0.01 -0.01 -0.04 3.22 3.19 2esqA1 ARG 125 HD3 0.02 -0.01 0.00 -0.04 3.22 3.18 2esqA1 ILE 126 H 0.05 0.60 -0.04 -0.55 8.25 8.31 2esqA1 ILE 126 HA 0.04 0.00 0.27 -0.75 4.18 3.74 2esqA1 ILE 126 HB 0.19 0.00 0.13 -0.04 1.89 2.17 2esqA1 ILE 126 HG12 0.07 0.05 0.07 -0.04 1.49 1.64 2esqA1 ILE 126 HG13 0.12 -0.02 -0.02 -0.04 1.21 1.25 2esqA1 ILE 126 HG23 0.16 0.00 -0.12 -0.04 0.93 0.93 2esqA1 ILE 126 HD13 0.05 -0.01 -0.02 -0.04 0.88 0.86 2esqA1 TYR 127 H 0.10 0.69 -0.15 -0.55 8.29 8.38 2esqA1 TYR 127 HA -0.37 -0.02 0.44 -0.75 4.56 3.86 2esqA1 TYR 127 HB2 -0.66 -0.00 0.10 -0.04 3.06 2.46 2esqA1 TYR 127 HB3 -0.28 0.14 0.13 -0.04 2.98 2.93 2esqA1 TYR 127 HD2 -1.11 -0.01 -0.06 -0.04 7.15 5.92 2esqA1 TYR 127 HE2 -0.23 0.03 0.00 -0.04 6.85 6.61 2esqA1 LYS 128 H 0.00 0.46 -0.26 -0.55 8.42 8.07 2esqA1 LYS 128 HA -0.17 0.06 0.50 -0.75 4.32 3.95 2esqA1 LYS 128 HB2 -0.01 0.14 0.17 -0.04 1.87 2.13 2esqA1 LYS 128 HB3 -0.03 -0.06 0.01 -0.04 1.79 1.67 2esqA1 LYS 128 HG2 0.05 -0.05 -0.01 -0.04 1.46 1.41 2esqA1 LYS 128 HG3 0.08 0.16 0.05 -0.04 1.46 1.72 2esqA1 LYS 128 HD2 0.01 -0.03 -0.16 -0.04 1.69 1.48 2esqA1 LYS 128 HD3 0.00 -0.00 -0.06 -0.04 1.68 1.58 2esqA1 LYS 128 HE2 -0.01 0.00 -0.03 -0.04 2.99 2.91 2esqA1 LYS 128 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 2esqA1 THR 129 H -0.04 0.32 0.02 -0.55 8.28 8.03 2esqA1 THR 129 HA -0.04 0.13 0.38 -0.75 4.39 4.10 2esqA1 THR 129 HB -0.01 -0.04 0.05 -0.04 4.32 4.27 2esqA1 THR 129 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2esqA1 ASP 130 H -0.05 0.59 -0.14 -0.55 8.40 8.25 2esqA1 ASP 130 HA -0.03 0.09 0.66 -0.75 4.63 4.59 2esqA1 ASP 130 HB2 -0.00 0.12 -0.19 -0.04 2.71 2.59 2esqA1 ASP 130 HB3 0.02 -0.05 0.17 -0.04 2.70 2.80 2esqA1 ARG 131 H -0.09 0.25 0.02 -0.55 8.46 8.08 2esqA1 ARG 131 HA -0.12 0.16 0.36 -0.75 4.34 3.98 2esqA1 ARG 131 HB2 -0.23 0.17 0.15 -0.04 1.90 1.95 2esqA1 ARG 131 HB3 -0.09 -0.07 0.12 -0.04 1.80 1.72 2esqA1 ARG 131 HG2 -0.13 0.04 0.03 -0.04 1.67 1.56 2esqA1 ARG 131 HG3 -0.03 -0.06 -0.12 -0.04 1.67 1.41 2esqA1 ARG 131 HD2 -0.17 0.04 0.07 -0.04 3.22 3.11 2esqA1 ARG 131 HD3 -0.20 -0.13 0.16 -0.04 3.22 3.01 2esqA1 GLU 132 H -0.02 0.10 -0.11 -0.55 8.60 8.02 2esqA1 GLU 132 HA 0.00 0.10 0.37 -0.75 4.29 4.01 2esqA1 GLU 132 HB2 -0.01 0.05 0.09 -0.04 2.09 2.19 2esqA1 GLU 132 HB3 -0.01 -0.03 0.11 -0.04 1.99 2.01 2esqA1 GLU 132 HG2 -0.01 0.00 -0.20 -0.04 2.34 2.10 2esqA1 GLU 132 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.31 2esqA1 LYS 133 H 0.01 0.13 -0.25 -0.55 8.42 7.76 2esqA1 LYS 133 HA -0.01 0.04 0.46 -0.75 4.32 4.06 2esqA1 LYS 133 HB2 0.01 -0.02 0.08 -0.04 1.87 1.90 2esqA1 LYS 133 HB3 0.03 0.12 0.12 -0.04 1.79 2.02 2esqA1 LYS 133 HG2 0.00 -0.02 -0.19 -0.04 1.46 1.22 2esqA1 LYS 133 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2esqA1 LYS 133 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2esqA1 LYS 133 HD3 0.02 0.00 -0.02 -0.04 1.68 1.63 2esqA1 LYS 133 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 2esqA1 LYS 133 HE3 0.01 0.01 -0.01 -0.04 2.99 2.97 2esqA1 TYR 134 H 0.15 0.66 -0.01 -0.55 8.29 8.55 2esqA1 TYR 134 HA 0.08 -0.04 0.47 -0.75 4.56 4.32 2esqA1 TYR 134 HB2 0.06 -0.05 -0.21 -0.04 3.06 2.82 2esqA1 TYR 134 HB3 -0.01 0.21 0.17 -0.04 2.98 3.31 2esqA1 TYR 134 HD2 0.12 -0.01 -0.06 -0.04 7.15 7.16 2esqA1 TYR 134 HE2 -0.03 -0.02 -0.04 -0.04 6.85 6.71 2esqA1 ASN 135 H 0.13 0.65 -0.15 -0.55 8.53 8.61 2esqA1 ASN 135 HA -0.19 0.03 0.43 -0.75 4.76 4.28 2esqA1 ASN 135 HB2 0.02 0.10 0.17 -0.04 2.88 3.13 2esqA1 ASN 135 HB3 -0.03 -0.03 -0.03 -0.04 2.79 2.66 2esqA1 ASN 135 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 2esqA1 ASN 135 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 2esqA1 ARG 136 H -0.06 0.49 -0.07 -0.55 8.46 8.27 2esqA1 ARG 136 HA -0.07 0.02 0.55 -0.75 4.34 4.09 2esqA1 ARG 136 HB2 -0.04 0.08 0.17 -0.04 1.90 2.06 2esqA1 ARG 136 HB3 -0.06 0.05 0.20 -0.04 1.80 1.94 2esqA1 ARG 136 HG2 -0.05 -0.02 -0.11 -0.04 1.67 1.45 2esqA1 ARG 136 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.64 2esqA1 ARG 136 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 2esqA1 ARG 136 HD3 -0.02 -0.00 -0.00 -0.04 3.22 3.16 2esqA1 ILE 137 H -0.23 0.63 -0.06 -0.55 8.25 8.04 2esqA1 ILE 137 HA -0.20 0.02 0.47 -0.75 4.18 3.73 2esqA1 ILE 137 HB -0.78 0.08 0.14 -0.04 1.89 1.29 2esqA1 ILE 137 HG12 -0.14 -0.04 0.01 -0.04 1.49 1.28 2esqA1 ILE 137 HG13 -0.16 0.08 0.08 -0.04 1.21 1.17 2esqA1 ILE 137 HG23 -1.13 -0.02 -0.05 -0.04 0.93 -0.31 2esqA1 ILE 137 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.67 2esqA1 ALA 138 H -0.50 0.68 -0.08 -0.55 8.40 7.96 2esqA1 ALA 138 HA -0.20 -0.07 0.41 -0.75 4.34 3.73 2esqA1 ALA 138 HB3 -0.51 0.02 0.11 -0.04 1.41 0.99 2esqA1 ARG 139 H -0.16 0.59 -0.11 -0.55 8.46 8.23 2esqA1 ARG 139 HA 0.00 0.33 0.63 -0.75 4.34 4.54 2esqA1 ARG 139 HB2 -0.05 0.08 0.22 -0.04 1.90 2.10 2esqA1 ARG 139 HB3 -0.01 -0.08 0.05 -0.04 1.80 1.72 2esqA1 ARG 139 HG2 -0.05 0.10 0.19 -0.04 1.67 1.86 2esqA1 ARG 139 HG3 -0.09 0.22 0.17 -0.04 1.67 1.93 2esqA1 ARG 139 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 2esqA1 ARG 139 HD3 -0.03 -0.06 -0.03 -0.04 3.22 3.06 2esqA1 GLU 140 H -0.02 0.53 -0.11 -0.55 8.60 8.45 2esqA1 GLU 140 HA 0.04 0.01 0.50 -0.75 4.29 4.08 2esqA1 GLU 140 HB2 0.11 0.14 0.26 -0.04 2.09 2.56 2esqA1 GLU 140 HB3 0.11 -0.07 0.06 -0.04 1.99 2.04 2esqA1 GLU 140 HG2 0.01 -0.05 0.06 -0.04 2.34 2.32 2esqA1 GLU 140 HG3 -0.01 0.16 0.09 -0.04 2.34 2.55 2esqA1 TRP 141 H 0.34 0.66 -0.09 -0.55 7.97 8.33 2esqA1 TRP 141 HA 0.02 -0.00 0.28 -0.75 4.62 4.16 2esqA1 TRP 141 HB2 0.16 0.12 0.14 -0.04 3.23 3.60 2esqA1 TRP 141 HB3 0.36 -0.04 -0.06 -0.04 3.23 3.44 2esqA1 TRP 141 HD1 -0.08 0.00 -0.02 -0.04 7.22 7.08 2esqA1 TRP 141 HE1 -0.01 -0.03 -0.04 -0.04 10.20 10.08 2esqA1 TRP 141 HE3 0.28 -0.05 -0.39 -0.04 7.59 7.39 2esqA1 TRP 141 HZ2 0.20 -0.02 -0.04 -0.04 7.44 7.53 2esqA1 TRP 141 HZ3 0.08 0.04 -0.17 -0.04 7.13 7.04 2esqA1 TRP 141 HH2 0.14 -0.03 -0.04 -0.04 7.19 7.22 2esqA1 THR 142 H 0.29 0.51 -0.23 -0.55 8.28 8.30 2esqA1 THR 142 HA 0.35 -0.04 0.51 -0.75 4.39 4.46 2esqA1 THR 142 HB 0.18 0.19 0.24 -0.04 4.32 4.89 2esqA1 THR 142 HG23 0.22 -0.01 -0.16 -0.04 1.22 1.23 2esqA1 GLN 143 H 0.08 0.59 -0.10 -0.55 8.47 8.49 2esqA1 GLN 143 HA 0.01 0.02 0.41 -0.75 4.36 4.04 2esqA1 GLN 143 HB2 -0.01 0.17 0.21 -0.04 2.15 2.47 2esqA1 GLN 143 HB3 -0.03 -0.08 0.04 -0.04 2.02 1.91 2esqA1 GLN 143 HG2 0.03 0.23 0.12 -0.04 2.40 2.74 2esqA1 GLN 143 HG3 0.00 -0.09 0.04 -0.04 2.39 2.30 2esqA1 GLN 143 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.92 2esqA1 GLN 143 HE22 -0.01 -0.02 0.03 -0.04 7.69 7.64 2esqA1 LYS 144 H -0.10 0.42 -0.21 -0.55 8.42 7.97 2esqA1 LYS 144 HA -0.28 0.01 0.23 -0.75 4.32 3.53 2esqA1 LYS 144 HB2 -0.62 0.04 0.14 -0.04 1.87 1.38 2esqA1 LYS 144 HB3 -1.41 -0.05 -0.06 -0.04 1.79 0.23 2esqA1 LYS 144 HG2 -0.34 -0.04 0.02 -0.04 1.46 1.05 2esqA1 LYS 144 HG3 -0.23 0.07 0.02 -0.04 1.46 1.28 2esqA1 LYS 144 HD2 -0.67 -0.02 -0.06 -0.04 1.69 0.90 2esqA1 LYS 144 HD3 -0.29 -0.05 -0.03 -0.04 1.68 1.27 2esqA1 LYS 144 HE2 -0.07 -0.00 -0.09 -0.04 2.99 2.79 2esqA1 LYS 144 HE3 -0.08 0.02 -0.44 -0.04 2.99 2.45 2esqA1 TYR 145 H -0.03 0.42 -0.12 -0.55 8.29 8.01 2esqA1 TYR 145 HA -0.03 0.18 1.03 -0.75 4.56 4.99 2esqA1 TYR 145 HB2 0.11 0.20 0.01 -0.04 3.06 3.34 2esqA1 TYR 145 HB3 0.04 -0.14 0.07 -0.04 2.98 2.92 2esqA1 TYR 145 HD2 -0.02 0.07 -0.03 -0.04 7.15 7.13 2esqA1 TYR 145 HE2 -0.81 -0.04 -0.05 -0.04 6.85 5.91 2esqA1 ALA 146 H 0.06 0.53 0.15 -0.55 8.40 8.59 2esqA1 ALA 146 HA -0.08 0.24 1.05 -0.75 4.34 4.79 2esqA1 ALA 146 HB3 -0.47 -0.01 0.15 -0.04 1.41 1.04 2esqA1 MET 147 H -0.01 0.18 -0.22 -0.55 8.47 7.87 2esqA1 MET 147 HA -0.02 0.28 0.92 -0.75 4.52 4.95 2esqA1 MET 147 HB2 -0.01 0.02 0.08 -0.04 2.15 2.20 2esqA1 MET 147 HB3 -0.00 -0.03 0.07 -0.04 2.03 2.03 2esqA1 MET 147 HG2 -0.01 0.11 0.00 -0.04 2.63 2.69 2esqA1 MET 147 HG3 -0.00 -0.04 0.03 -0.04 2.56 2.50 2esqA1 MET 147 HE3 0.02 -0.03 -0.11 -0.04 2.10 1.94