============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TRP 1 1.040 21.712 -1.434 10.253 -99.200 -91.000 TRP6 1 1.020 23.315 -0.495 11.710 -99.200 -91.000 TYR 3 0.840 23.067 -3.599 6.214 -99.200 -91.000 HIS 4 0.900 19.607 2.250 1.461 -99.200 -91.000 TYR 5 0.840 24.903 -1.836 -4.542 -99.200 -91.000 TYR 10 0.840 30.575 8.732 -6.612 -99.200 -91.000 TRP 12 1.040 35.824 7.229 3.931 -99.200 -91.000 TRP6 12 1.020 35.334 8.942 5.489 -99.200 -91.000 TYR 18 0.840 25.083 7.473 -3.411 -99.200 -91.000 TYR 23 0.840 20.727 5.833 0.679 -99.200 -91.000 TYR 37 0.840 21.020 -9.148 4.519 -99.200 -91.000 TYR 44 0.840 34.602 -8.675 -7.247 -99.200 -91.000 TYR 45 0.840 30.220 -2.314 -7.724 -99.200 -91.000 TYR 48 0.840 37.538 -6.110 -2.806 -99.200 -91.000 TYR 49 0.840 30.138 -2.508 -2.079 -99.200 -91.000 TRP 50 1.040 35.958 4.485 0.260 -99.200 -91.000 TRP6 50 1.020 38.109 3.931 1.069 -99.200 -91.000 TRP 60 1.040 40.898 1.561 13.949 -99.200 -91.000 TRP6 60 1.020 41.041 2.344 11.718 -99.200 -91.000 TRP 62 1.040 31.737 1.267 14.146 -99.200 -91.000 TRP6 62 1.020 32.239 0.102 12.170 -99.200 -91.000 TRP 76 1.040 40.978 -4.020 11.992 -99.200 -91.000 TRP6 76 1.020 40.836 -2.377 10.316 -99.200 -91.000 TYR 94 0.840 40.006 -6.785 1.535 -99.200 -91.000 TRP 104 1.040 35.747 -4.411 8.208 -99.200 -91.000 TRP6 104 1.020 35.351 -3.898 10.485 -99.200 -91.000 HIS 108 0.900 45.598 8.265 -0.197 -99.200 -91.000 HIS 114 0.900 31.296 0.744 -6.607 -99.200 -91.000 TYR 118 0.840 23.720 3.746 9.110 -99.200 -91.000 TYR 140 0.840 12.304 -0.063 15.487 -99.200 -91.000 TYR 145 0.840 15.647 3.320 28.203 -99.200 -91.000 PHE 148 1.000 9.226 2.675 31.435 -99.200 -91.000 TYR 149 0.840 4.440 -5.079 30.299 -99.200 -91.000 TYR 155 0.840 1.599 -3.343 26.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g1rA1 TRP 1 HA 0.03 -0.06 0.27 -0.75 4.62 4.11 1g1rA1 TRP 1 HB2 0.26 0.18 -0.06 -0.04 3.23 3.57 1g1rA1 TRP 1 HB3 0.18 -0.20 0.11 -0.04 3.23 3.28 1g1rA1 TRP 1 HD1 -0.47 -0.08 0.10 -0.04 7.22 6.73 1g1rA1 TRP 1 HE1 0.01 -0.10 -0.13 -0.04 10.20 9.94 1g1rA1 TRP 1 HE3 -0.02 -0.01 -0.04 -0.04 7.59 7.48 1g1rA1 TRP 1 HZ2 -0.11 -0.16 -0.01 -0.04 7.44 7.12 1g1rA1 TRP 1 HZ3 -0.35 -0.03 -0.02 -0.04 7.13 6.70 1g1rA1 TRP 1 HH2 -0.33 -0.04 -0.13 -0.04 7.19 6.65 1g1rA1 THR 2 H 0.20 0.44 0.20 -0.55 8.28 8.57 1g1rA1 THR 2 HA -0.09 0.10 0.66 -0.75 4.39 4.30 1g1rA1 THR 2 HB -0.22 0.08 0.05 -0.04 4.32 4.18 1g1rA1 THR 2 HG23 0.10 0.02 -0.02 -0.04 1.22 1.27 1g1rA1 TYR 3 H -0.13 0.14 0.20 -0.55 8.29 7.95 1g1rA1 TYR 3 HA -0.16 0.22 0.85 -0.75 4.56 4.72 1g1rA1 TYR 3 HB2 0.03 -0.02 0.10 -0.04 3.06 3.13 1g1rA1 TYR 3 HB3 -0.01 0.01 0.01 -0.04 2.98 2.95 1g1rA1 TYR 3 HD2 0.05 0.07 -0.05 -0.04 7.15 7.18 1g1rA1 TYR 3 HE2 -0.41 -0.04 -0.06 -0.04 6.85 6.29 1g1rA1 HIS 4 H 0.10 0.66 0.23 -0.55 8.41 8.85 1g1rA1 HIS 4 HA 0.03 0.13 0.71 -0.75 4.63 4.74 1g1rA1 HIS 4 HB2 -0.48 -0.16 -0.25 -0.04 3.26 2.33 1g1rA1 HIS 4 HB3 -0.51 0.04 -0.14 -0.04 3.20 2.55 1g1rA1 HIS 4 HD2 -0.43 -0.15 -0.35 -0.04 6.97 6.00 1g1rA1 HIS 4 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 1g1rA1 TYR 5 H 0.13 0.26 0.15 -0.55 8.29 8.28 1g1rA1 TYR 5 HA 0.14 0.33 1.12 -0.75 4.56 5.39 1g1rA1 TYR 5 HB2 0.22 0.07 -0.04 -0.04 3.06 3.27 1g1rA1 TYR 5 HB3 0.34 -0.05 -0.14 -0.04 2.98 3.09 1g1rA1 TYR 5 HD2 0.13 0.06 -0.26 -0.04 7.15 7.04 1g1rA1 TYR 5 HE2 0.13 0.01 -0.10 -0.04 6.85 6.85 1g1rA1 SER 6 H 0.01 0.43 0.14 -0.55 8.46 8.50 1g1rA1 SER 6 HA -0.14 0.10 0.72 -0.75 4.49 4.41 1g1rA1 SER 6 HB2 -0.53 -0.08 0.10 -0.04 3.95 3.40 1g1rA1 SER 6 HB3 -1.31 0.02 0.08 -0.04 3.93 2.69 1g1rA1 THR 7 H 0.00 0.13 0.15 -0.55 8.28 8.01 1g1rA1 THR 7 HA 0.19 0.14 0.39 -0.75 4.39 4.35 1g1rA1 THR 7 HB 0.10 0.02 0.08 -0.04 4.32 4.49 1g1rA1 THR 7 HG23 0.02 0.01 0.07 -0.04 1.22 1.28 1g1rA1 LYS 8 H -0.20 0.03 -0.20 -0.55 8.42 7.49 1g1rA1 LYS 8 HA -0.35 0.19 0.88 -0.75 4.32 4.29 1g1rA1 LYS 8 HB2 -0.41 -0.05 0.01 -0.04 1.87 1.38 1g1rA1 LYS 8 HB3 -0.69 0.08 -0.09 -0.04 1.79 1.05 1g1rA1 LYS 8 HG2 -0.13 0.03 -0.03 -0.04 1.46 1.28 1g1rA1 LYS 8 HG3 -0.11 0.04 -0.23 -0.04 1.46 1.12 1g1rA1 LYS 8 HD2 0.02 0.02 -0.05 -0.04 1.69 1.64 1g1rA1 LYS 8 HD3 0.05 -0.06 -0.04 -0.04 1.68 1.59 1g1rA1 LYS 8 HE2 0.26 -0.01 -0.05 -0.04 2.99 3.15 1g1rA1 LYS 8 HE3 0.07 0.02 -0.03 -0.04 2.99 3.01 1g1rA1 ALA 9 H -0.71 0.13 0.04 -0.55 8.40 7.32 1g1rA1 ALA 9 HA -0.95 0.17 0.18 -0.75 4.34 2.99 1g1rA1 ALA 9 HB3 -0.64 0.00 -0.19 -0.04 1.41 0.54 1g1rA1 TYR 10 H -0.13 0.79 0.37 -0.55 8.29 8.77 1g1rA1 TYR 10 HA -0.04 0.19 0.94 -0.75 4.56 4.90 1g1rA1 TYR 10 HB2 -0.03 0.01 -0.10 -0.04 3.06 2.90 1g1rA1 TYR 10 HB3 -0.00 -0.14 0.01 -0.04 2.98 2.81 1g1rA1 TYR 10 HD2 -0.10 -0.02 -0.05 -0.04 7.15 6.95 1g1rA1 TYR 10 HE2 -0.05 -0.02 -0.05 -0.04 6.85 6.68 1g1rA1 SER 11 H 0.20 0.09 0.13 -0.55 8.46 8.33 1g1rA1 SER 11 HA 0.32 0.33 0.25 -0.75 4.49 4.63 1g1rA1 SER 11 HB2 0.13 0.14 0.19 -0.04 3.95 4.37 1g1rA1 SER 11 HB3 0.11 0.10 0.15 -0.04 3.93 4.25 1g1rA1 TRP 12 H 0.26 0.63 0.24 -0.55 7.97 8.55 1g1rA1 TRP 12 HA -0.63 0.07 0.22 -0.75 4.62 3.53 1g1rA1 TRP 12 HB2 -1.20 0.04 0.20 -0.04 3.23 2.23 1g1rA1 TRP 12 HB3 -0.41 -0.02 0.11 -0.04 3.23 2.86 1g1rA1 TRP 12 HD1 -2.04 0.04 -0.01 -0.04 7.22 5.16 1g1rA1 TRP 12 HE1 -0.22 0.19 0.05 -0.04 10.20 10.18 1g1rA1 TRP 12 HE3 -0.18 -0.02 -0.26 -0.04 7.59 7.09 1g1rA1 TRP 12 HZ2 -0.07 0.00 -0.03 -0.04 7.44 7.30 1g1rA1 TRP 12 HZ3 -0.09 0.01 -0.04 -0.04 7.13 6.97 1g1rA1 TRP 12 HH2 -0.06 0.02 -0.03 -0.04 7.19 7.08 1g1rA1 ASN 13 H 0.11 0.07 -0.47 -0.55 8.53 7.69 1g1rA1 ASN 13 HA -0.18 0.15 0.69 -0.75 4.76 4.67 1g1rA1 ASN 13 HB2 0.06 -0.04 0.11 -0.04 2.88 2.97 1g1rA1 ASN 13 HB3 0.00 0.06 -0.04 -0.04 2.79 2.77 1g1rA1 ASN 13 HD21 0.19 0.02 -0.02 -0.04 7.03 7.17 1g1rA1 ASN 13 HD22 0.16 -0.00 -0.00 -0.04 7.74 7.86 1g1rA1 ILE 14 H -0.01 0.09 0.03 -0.55 8.25 7.81 1g1rA1 ILE 14 HA -0.11 0.06 0.35 -0.75 4.18 3.72 1g1rA1 ILE 14 HB -0.01 -0.05 0.11 -0.04 1.89 1.90 1g1rA1 ILE 14 HG12 -0.07 0.04 0.08 -0.04 1.49 1.50 1g1rA1 ILE 14 HG13 -0.01 -0.07 0.13 -0.04 1.21 1.22 1g1rA1 ILE 14 HG23 -0.46 0.02 -0.04 -0.04 0.93 0.41 1g1rA1 ILE 14 HD13 -0.02 0.01 0.06 -0.04 0.88 0.88 1g1rA1 SER 15 H -0.07 0.48 -0.90 -0.55 8.46 7.42 1g1rA1 SER 15 HA 0.04 0.02 0.39 -0.75 4.49 4.18 1g1rA1 SER 15 HB2 -0.30 0.15 -0.05 -0.04 3.95 3.71 1g1rA1 SER 15 HB3 0.03 -0.11 -0.07 -0.04 3.93 3.74 1g1rA1 ARG 16 H -0.51 0.46 0.05 -0.55 8.46 7.90 1g1rA1 ARG 16 HA -0.26 -0.03 0.34 -0.75 4.34 3.63 1g1rA1 ARG 16 HB2 -1.13 0.07 0.18 -0.04 1.90 0.98 1g1rA1 ARG 16 HB3 -0.49 0.05 0.11 -0.04 1.80 1.42 1g1rA1 ARG 16 HG2 -0.17 0.02 0.06 -0.04 1.67 1.53 1g1rA1 ARG 16 HG3 -0.24 -0.17 0.11 -0.04 1.67 1.33 1g1rA1 ARG 16 HD2 -0.33 -0.01 0.02 -0.04 3.22 2.85 1g1rA1 ARG 16 HD3 -0.15 0.02 -0.02 -0.04 3.22 3.04 1g1rA1 LYS 17 H -0.15 0.45 -0.63 -0.55 8.42 7.54 1g1rA1 LYS 17 HA -0.09 0.06 0.39 -0.75 4.32 3.93 1g1rA1 TYR 18 H 0.03 0.44 -0.05 -0.55 8.29 8.16 1g1rA1 TYR 18 HA -0.11 -0.00 0.29 -0.75 4.56 3.98 1g1rA1 TYR 18 HB2 -0.09 0.03 0.16 -0.04 3.06 3.12 1g1rA1 TYR 18 HB3 0.01 0.16 0.13 -0.04 2.98 3.24 1g1rA1 TYR 18 HD2 0.09 0.02 -0.31 -0.04 7.15 6.91 1g1rA1 TYR 18 HE2 0.23 -0.01 -0.11 -0.04 6.85 6.92 1g1rA1 CYS 19 H 0.10 0.29 -0.62 -0.55 8.50 7.73 1g1rA1 CYS 19 HA 0.36 0.03 0.34 -0.75 4.58 4.56 1g1rA1 CYS 19 HB2 0.03 0.13 -0.09 -0.04 2.97 3.00 1g1rA1 CYS 19 HB3 0.10 -0.07 -0.35 -0.04 2.97 2.61 1g1rA1 GLN 20 H -0.03 0.42 -0.17 -0.55 8.47 8.14 1g1rA1 GLN 20 HA -0.05 0.22 0.18 -0.75 4.36 3.95 1g1rA1 GLN 20 HB2 -0.06 -0.02 0.10 -0.04 2.15 2.13 1g1rA1 GLN 20 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 1g1rA1 GLN 20 HG2 -0.02 0.11 0.07 -0.04 2.40 2.52 1g1rA1 GLN 20 HG3 -0.06 0.37 0.15 -0.04 2.39 2.81 1g1rA1 GLN 20 HE21 0.00 -0.05 0.02 -0.04 6.97 6.90 1g1rA1 GLN 20 HE22 0.01 0.05 0.07 -0.04 7.69 7.77 1g1rA1 ASN 21 H -0.14 0.37 -0.22 -0.55 8.53 7.99 1g1rA1 ASN 21 HA -0.13 0.12 0.60 -0.75 4.76 4.60 1g1rA1 ASN 21 HB2 -0.24 0.00 -0.03 -0.04 2.88 2.57 1g1rA1 ASN 21 HB3 -0.18 -0.04 -0.02 -0.04 2.79 2.51 1g1rA1 ASN 21 HD21 -0.10 -0.07 -0.10 -0.04 7.03 6.71 1g1rA1 ASN 21 HD22 -0.15 -0.03 -0.12 -0.04 7.74 7.40 1g1rA1 ARG 22 H -0.38 0.17 -0.22 -0.55 8.46 7.47 1g1rA1 ARG 22 HA -0.43 0.15 0.83 -0.75 4.34 4.13 1g1rA1 ARG 22 HB2 -1.24 0.11 0.07 -0.04 1.90 0.80 1g1rA1 ARG 22 HB3 -1.55 -0.06 -0.06 -0.04 1.80 0.09 1g1rA1 ARG 22 HG2 -0.49 0.01 -0.05 -0.04 1.67 1.10 1g1rA1 ARG 22 HG3 -0.71 0.00 -0.03 -0.04 1.67 0.89 1g1rA1 ARG 22 HD2 -0.69 -0.00 -0.05 -0.04 3.22 2.43 1g1rA1 ARG 22 HD3 -0.44 -0.01 -0.03 -0.04 3.22 2.70 1g1rA1 TYR 23 H -0.28 0.39 -0.11 -0.55 8.29 7.74 1g1rA1 TYR 23 HA -0.11 0.15 0.85 -0.75 4.56 4.69 1g1rA1 TYR 23 HB2 -0.09 0.05 0.10 -0.04 3.06 3.08 1g1rA1 TYR 23 HB3 -0.08 -0.11 -0.07 -0.04 2.98 2.69 1g1rA1 TYR 23 HD2 -0.14 0.02 -0.13 -0.04 7.15 6.87 1g1rA1 TYR 23 HE2 -0.11 -0.00 -0.16 -0.04 6.85 6.53 1g1rA1 THR 24 H -0.04 0.12 0.16 -0.55 8.28 7.97 1g1rA1 THR 24 HA -0.06 0.23 0.94 -0.75 4.39 4.75 1g1rA1 THR 24 HB -0.77 0.27 0.35 -0.04 4.32 4.12 1g1rA1 THR 24 HG23 -0.04 -0.01 -0.11 -0.04 1.22 1.01 1g1rA1 ASP 25 H -0.33 0.39 0.26 -0.55 8.40 8.17 1g1rA1 ASP 25 HA 0.01 0.07 0.22 -0.75 4.63 4.18 1g1rA1 ASP 25 HB2 0.06 0.23 -0.41 -0.04 2.71 2.55 1g1rA1 ASP 25 HB3 0.25 -0.04 -0.15 -0.04 2.70 2.73 1g1rA1 LEU 26 H 0.07 0.12 0.08 -0.55 8.37 8.09 1g1rA1 LEU 26 HA 0.12 0.11 0.45 -0.75 4.35 4.27 1g1rA1 LEU 26 HB2 0.14 -0.10 0.10 -0.04 1.64 1.74 1g1rA1 LEU 26 HB3 0.13 0.04 -0.08 -0.04 1.64 1.69 1g1rA1 LEU 26 HG -0.17 -0.03 0.07 -0.04 1.64 1.46 1g1rA1 LEU 26 HD13 -0.38 0.02 -0.13 -0.04 0.93 0.39 1g1rA1 LEU 26 HD23 -0.08 0.02 -0.18 -0.04 0.89 0.60 1g1rA1 VAL 27 H 0.12 0.65 0.44 -0.55 8.24 8.90 1g1rA1 VAL 27 HA -0.08 0.03 0.19 -0.75 4.13 3.53 1g1rA1 VAL 27 HB -0.41 0.00 -0.11 -0.04 2.12 1.56 1g1rA1 VAL 27 HG13 -0.04 0.26 -0.28 -0.04 0.97 0.87 1g1rA1 VAL 27 HG23 -0.12 -0.04 -0.14 -0.04 0.95 0.61 1g1rA1 ALA 28 H -1.22 0.23 0.14 -0.55 8.40 7.00 1g1rA1 ALA 28 HA -0.34 0.12 0.87 -0.75 4.34 4.24 1g1rA1 ALA 28 HB3 -0.40 0.00 0.08 -0.04 1.41 1.06 1g1rA1 ILE 29 H -1.99 0.14 0.02 -0.55 8.25 5.87 1g1rA1 ILE 29 HA -0.22 0.11 0.62 -0.75 4.18 3.94 1g1rA1 ILE 29 HB -0.26 0.00 -0.04 -0.04 1.89 1.55 1g1rA1 ILE 29 HG12 -0.05 -0.00 -0.15 -0.04 1.49 1.24 1g1rA1 ILE 29 HG13 -0.20 -0.03 -0.27 -0.04 1.21 0.67 1g1rA1 ILE 29 HG23 0.21 -0.01 -0.24 -0.04 0.93 0.86 1g1rA1 ILE 29 HD13 0.34 0.02 -0.13 -0.04 0.88 1.08 1g1rA1 GLN 30 H 0.05 0.02 0.15 -0.55 8.47 8.14 1g1rA1 GLN 30 HA -0.07 0.23 1.02 -0.75 4.36 4.79 1g1rA1 GLN 30 HB2 0.09 -0.03 0.08 -0.04 2.15 2.25 1g1rA1 GLN 30 HB3 -0.01 0.00 -0.10 -0.04 2.02 1.87 1g1rA1 GLN 30 HG2 -0.06 -0.00 -0.01 -0.04 2.40 2.29 1g1rA1 GLN 30 HG3 0.00 0.05 -0.32 -0.04 2.39 2.09 1g1rA1 GLN 30 HE21 -0.58 0.04 0.02 -0.04 6.97 6.42 1g1rA1 GLN 30 HE22 -0.20 -0.02 -0.01 -0.04 7.69 7.43 1g1rA1 ASN 31 H 0.06 0.09 0.21 -0.55 8.53 8.35 1g1rA1 ASN 31 HA 0.03 0.31 0.46 -0.75 4.76 4.81 1g1rA1 ASN 31 HB2 0.01 -0.00 0.11 -0.04 2.88 2.96 1g1rA1 ASN 31 HB3 0.01 0.14 -0.12 -0.04 2.79 2.78 1g1rA1 ASN 31 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.03 1g1rA1 ASN 31 HD22 -0.01 0.10 -0.11 -0.04 7.74 7.67 1g1rA1 LYS 32 H -0.00 0.31 0.16 -0.55 8.42 8.34 1g1rA1 LYS 32 HA -0.01 0.13 0.38 -0.75 4.32 4.05 1g1rA1 LYS 32 HB2 -0.01 -0.04 0.04 -0.04 1.87 1.82 1g1rA1 LYS 32 HB3 -0.03 0.06 0.06 -0.04 1.79 1.84 1g1rA1 LYS 32 HG2 -0.03 0.01 0.20 -0.04 1.46 1.60 1g1rA1 LYS 32 HG3 -0.04 0.00 0.07 -0.04 1.46 1.45 1g1rA1 LYS 32 HD2 -0.11 -0.05 0.01 -0.04 1.69 1.50 1g1rA1 LYS 32 HD3 -0.11 0.07 -0.01 -0.04 1.68 1.59 1g1rA1 LYS 32 HE2 -0.08 -0.11 0.01 -0.04 2.99 2.77 1g1rA1 LYS 32 HE3 -0.16 0.19 0.01 -0.04 2.99 2.98 1g1rA1 ASN 33 H 0.02 0.07 -0.27 -0.55 8.53 7.80 1g1rA1 ASN 33 HA 0.03 0.12 0.38 -0.75 4.76 4.54 1g1rA1 ASN 33 HB2 0.02 -0.08 0.07 -0.04 2.88 2.85 1g1rA1 ASN 33 HB3 0.02 0.06 -0.03 -0.04 2.79 2.79 1g1rA1 ASN 33 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 1g1rA1 ASN 33 HD22 -0.01 0.00 0.00 -0.04 7.74 7.70 1g1rA1 GLU 34 H 0.08 0.13 -0.17 -0.55 8.60 8.10 1g1rA1 GLU 34 HA 0.21 0.06 0.42 -0.75 4.29 4.22 1g1rA1 GLU 34 HB2 0.17 0.04 -0.00 -0.04 2.09 2.25 1g1rA1 GLU 34 HB3 0.39 0.07 0.06 -0.04 1.99 2.46 1g1rA1 GLU 34 HG2 0.11 -0.10 0.11 -0.04 2.34 2.41 1g1rA1 GLU 34 HG3 0.12 -0.07 0.24 -0.04 2.34 2.59 1g1rA1 ILE 35 H 0.07 0.30 -0.09 -0.55 8.25 7.98 1g1rA1 ILE 35 HA 0.05 -0.02 0.29 -0.75 4.18 3.74 1g1rA1 ILE 35 HB 0.01 0.07 0.15 -0.04 1.89 2.07 1g1rA1 ILE 35 HG12 0.18 -0.04 -0.01 -0.04 1.49 1.57 1g1rA1 ILE 35 HG13 0.09 -0.06 -0.05 -0.04 1.21 1.14 1g1rA1 ILE 35 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 1g1rA1 ILE 35 HD13 -0.14 0.05 -0.08 -0.04 0.88 0.67 1g1rA1 ASP 36 H 0.06 0.44 -0.65 -0.55 8.40 7.70 1g1rA1 ASP 36 HA 0.02 0.00 0.34 -0.75 4.63 4.24 1g1rA1 ASP 36 HB2 0.04 0.02 0.13 -0.04 2.71 2.85 1g1rA1 ASP 36 HB3 0.09 0.21 0.32 -0.04 2.70 3.28 1g1rA1 TYR 37 H 0.22 0.40 0.15 -0.55 8.29 8.51 1g1rA1 TYR 37 HA 0.04 -0.01 0.39 -0.75 4.56 4.23 1g1rA1 TYR 37 HB2 0.10 0.00 0.19 -0.04 3.06 3.32 1g1rA1 TYR 37 HB3 0.16 0.02 0.16 -0.04 2.98 3.28 1g1rA1 TYR 37 HD2 0.24 -0.01 -0.00 -0.04 7.15 7.33 1g1rA1 TYR 37 HE2 0.10 -0.00 -0.01 -0.04 6.85 6.90 1g1rA1 LEU 38 H 0.12 0.53 -0.29 -0.55 8.37 8.18 1g1rA1 LEU 38 HA -0.13 -0.07 0.31 -0.75 4.35 3.70 1g1rA1 LEU 38 HB2 -0.07 0.19 0.09 -0.04 1.64 1.81 1g1rA1 LEU 38 HB3 -0.19 -0.04 -0.06 -0.04 1.64 1.30 1g1rA1 LEU 38 HG -0.18 0.08 -0.09 -0.04 1.64 1.40 1g1rA1 LEU 38 HD13 -0.25 -0.02 -0.12 -0.04 0.93 0.50 1g1rA1 LEU 38 HD23 -0.81 -0.02 -0.06 -0.04 0.89 -0.03 1g1rA1 ASN 39 H -0.04 0.55 0.07 -0.55 8.53 8.56 1g1rA1 ASN 39 HA -0.07 -0.16 0.43 -0.75 4.76 4.21 1g1rA1 ASN 39 HB2 -0.02 0.11 0.17 -0.04 2.88 3.10 1g1rA1 ASN 39 HB3 -0.02 0.07 0.04 -0.04 2.79 2.84 1g1rA1 ASN 39 HD21 0.00 -0.04 0.02 -0.04 7.03 6.97 1g1rA1 ASN 39 HD22 -0.01 0.08 -0.09 -0.04 7.74 7.67 1g1rA1 LYS 40 H -0.06 0.46 -0.37 -0.55 8.42 7.89 1g1rA1 LYS 40 HA -0.07 0.01 0.46 -0.75 4.32 3.97 1g1rA1 LYS 40 HB2 -0.12 -0.04 -0.01 -0.04 1.87 1.66 1g1rA1 LYS 40 HB3 -0.04 -0.10 0.03 -0.04 1.79 1.63 1g1rA1 LYS 40 HG2 -0.02 0.56 0.04 -0.04 1.46 1.99 1g1rA1 LYS 40 HG3 -0.01 -0.19 0.06 -0.04 1.46 1.28 1g1rA1 LYS 40 HD2 0.00 -0.02 -0.11 -0.04 1.69 1.53 1g1rA1 LYS 40 HD3 0.04 -0.15 -0.36 -0.04 1.68 1.17 1g1rA1 LYS 40 HE2 0.07 -0.04 -0.06 -0.04 2.99 2.92 1g1rA1 LYS 40 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 1g1rA1 VAL 41 H -0.26 0.60 0.17 -0.55 8.24 8.20 1g1rA1 VAL 41 HA -0.16 0.03 0.44 -0.75 4.13 3.69 1g1rA1 VAL 41 HB -0.15 -0.06 -0.04 -0.04 2.12 1.83 1g1rA1 VAL 41 HG13 -0.67 -0.01 0.02 -0.04 0.97 0.27 1g1rA1 VAL 41 HG23 -0.22 0.04 -0.03 -0.04 0.95 0.70 1g1rA1 LEU 42 H -0.19 0.45 -0.02 -0.55 8.37 8.06 1g1rA1 LEU 42 HA -0.25 -0.01 0.42 -0.75 4.35 3.76 1g1rA1 LEU 42 HB2 -0.34 0.07 0.02 -0.04 1.64 1.35 1g1rA1 LEU 42 HB3 -0.44 0.03 -0.05 -0.04 1.64 1.14 1g1rA1 LEU 42 HG -0.21 -0.04 0.03 -0.04 1.64 1.39 1g1rA1 LEU 42 HD13 -0.56 -0.03 -0.09 -0.04 0.93 0.21 1g1rA1 LEU 42 HD23 -0.08 -0.02 -0.09 -0.04 0.89 0.66 1g1rA1 PRO 43 HA -0.15 0.07 0.39 -0.51 4.44 4.23 1g1rA1 PRO 43 HB2 -0.40 0.02 -0.02 -0.04 2.28 1.83 1g1rA1 PRO 43 HB3 -0.16 0.02 0.10 -0.04 2.02 1.94 1g1rA1 PRO 43 HG2 -0.70 -0.01 -0.15 -0.04 2.03 1.13 1g1rA1 PRO 43 HG3 -0.37 0.00 -0.03 -0.04 2.03 1.60 1g1rA1 PRO 43 HD2 -0.80 0.01 0.14 -0.04 3.68 2.98 1g1rA1 PRO 43 HD3 -0.32 0.16 0.18 -0.04 3.65 3.63 1g1rA1 TYR 44 H -0.09 0.09 0.13 -0.55 8.29 7.87 1g1rA1 TYR 44 HA -0.14 0.21 0.67 -0.75 4.56 4.55 1g1rA1 TYR 44 HB2 -0.09 0.09 0.05 -0.04 3.06 3.07 1g1rA1 TYR 44 HB3 -0.14 -0.08 0.15 -0.04 2.98 2.87 1g1rA1 TYR 44 HD2 -0.05 0.07 -0.05 -0.04 7.15 7.08 1g1rA1 TYR 44 HE2 -0.05 -0.04 -0.10 -0.04 6.85 6.62 1g1rA1 TYR 45 H -0.47 0.32 0.13 -0.55 8.29 7.72 1g1rA1 TYR 45 HA -0.52 0.16 0.86 -0.75 4.56 4.31 1g1rA1 TYR 45 HB2 -0.43 0.04 0.05 -0.04 3.06 2.67 1g1rA1 TYR 45 HB3 -0.40 -0.14 -0.01 -0.04 2.98 2.38 1g1rA1 TYR 45 HD2 -0.72 -0.03 -0.05 -0.04 7.15 6.31 1g1rA1 TYR 45 HE2 -0.31 -0.00 -0.09 -0.04 6.85 6.40 1g1rA1 SER 46 H -0.35 0.20 0.11 -0.55 8.46 7.87 1g1rA1 SER 46 HA -0.50 0.12 0.37 -0.75 4.49 3.72 1g1rA1 SER 46 HB2 -0.09 0.03 -0.02 -0.04 3.95 3.83 1g1rA1 SER 46 HB3 -0.02 0.03 0.11 -0.04 3.93 4.01 1g1rA1 SER 47 H -0.21 -0.03 -0.37 -0.55 8.46 7.30 1g1rA1 SER 47 HA -0.12 0.10 0.45 -0.75 4.49 4.17 1g1rA1 SER 47 HB2 -0.10 -0.06 -0.01 -0.04 3.95 3.75 1g1rA1 SER 47 HB3 -0.18 0.13 0.10 -0.04 3.93 3.93 1g1rA1 TYR 48 H -0.43 0.50 -0.40 -0.55 8.29 7.41 1g1rA1 TYR 48 HA 0.17 0.07 0.37 -0.75 4.56 4.41 1g1rA1 TYR 48 HB2 -0.07 0.13 -0.22 -0.04 3.06 2.87 1g1rA1 TYR 48 HB3 0.01 0.02 0.02 -0.04 2.98 2.99 1g1rA1 TYR 48 HD2 0.13 -0.02 -0.09 -0.04 7.15 7.13 1g1rA1 TYR 48 HE2 0.24 0.07 -0.26 -0.04 6.85 6.86 1g1rA1 TYR 49 H 0.37 0.35 0.30 -0.55 8.29 8.76 1g1rA1 TYR 49 HA -0.01 0.11 1.03 -0.75 4.56 4.93 1g1rA1 TYR 49 HB2 0.06 -0.06 0.09 -0.04 3.06 3.10 1g1rA1 TYR 49 HB3 0.09 0.10 0.16 -0.04 2.98 3.29 1g1rA1 TYR 49 HD2 0.07 -0.15 -0.15 -0.04 7.15 6.88 1g1rA1 TYR 49 HE2 -0.12 -0.01 -0.07 -0.04 6.85 6.61 1g1rA1 TRP 50 H 0.32 0.28 0.04 -0.55 7.97 8.07 1g1rA1 TRP 50 HA 0.16 0.20 0.79 -0.75 4.62 5.01 1g1rA1 TRP 50 HB2 0.08 -0.10 -0.01 -0.04 3.23 3.15 1g1rA1 TRP 50 HB3 0.25 0.05 -0.08 -0.04 3.23 3.41 1g1rA1 TRP 50 HD1 0.03 0.00 -0.22 -0.04 7.22 7.00 1g1rA1 TRP 50 HE1 0.13 0.15 -0.05 -0.04 10.20 10.39 1g1rA1 TRP 50 HE3 0.20 0.31 -0.46 -0.04 7.59 7.60 1g1rA1 TRP 50 HZ2 0.11 0.16 -0.23 -0.04 7.44 7.44 1g1rA1 TRP 50 HZ3 0.09 0.12 -0.58 -0.04 7.13 6.72 1g1rA1 TRP 50 HH2 0.09 -0.13 -0.58 -0.04 7.19 6.54 1g1rA1 ILE 51 H 0.34 0.58 0.32 -0.55 8.25 8.94 1g1rA1 ILE 51 HA 0.16 0.24 1.08 -0.75 4.18 4.91 1g1rA1 ILE 51 HB 0.04 0.03 0.02 -0.04 1.89 1.93 1g1rA1 ILE 51 HG12 -0.31 0.05 -0.18 -0.04 1.49 1.01 1g1rA1 ILE 51 HG13 -0.23 -0.05 -0.18 -0.04 1.21 0.71 1g1rA1 ILE 51 HG23 -0.02 0.01 -0.21 -0.04 0.93 0.67 1g1rA1 ILE 51 HD13 -1.13 -0.01 -0.19 -0.04 0.88 -0.50 1g1rA1 GLY 52 H 0.19 0.59 0.06 -0.55 8.43 8.73 1g1rA1 GLY 52 HA2 0.30 0.04 0.38 -0.51 4.01 4.22 1g1rA1 GLY 52 HA3 0.29 0.14 0.29 -0.51 4.01 4.22 1g1rA1 ILE 53 H 0.12 0.64 0.32 -0.55 8.25 8.78 1g1rA1 ILE 53 HA -0.16 0.20 1.05 -0.75 4.18 4.51 1g1rA1 ILE 53 HB -1.68 -0.06 -0.35 -0.04 1.89 -0.24 1g1rA1 ILE 53 HG12 -0.16 0.08 -0.17 -0.04 1.49 1.20 1g1rA1 ILE 53 HG13 -1.13 -0.08 -0.69 -0.04 1.21 -0.73 1g1rA1 ILE 53 HG23 -0.42 0.00 -0.20 -0.04 0.93 0.28 1g1rA1 ILE 53 HD13 -1.03 -0.02 -0.25 -0.04 0.88 -0.46 1g1rA1 ARG 54 H -0.06 0.93 0.46 -0.55 8.46 9.24 1g1rA1 ARG 54 HA -0.06 0.24 0.80 -0.75 4.34 4.57 1g1rA1 ARG 54 HB2 -0.09 0.02 -0.01 -0.04 1.90 1.78 1g1rA1 ARG 54 HB3 -0.26 -0.04 0.07 -0.04 1.80 1.53 1g1rA1 ARG 54 HG2 0.01 -0.08 -0.37 -0.04 1.67 1.19 1g1rA1 ARG 54 HG3 -0.35 -0.03 -0.05 -0.04 1.67 1.21 1g1rA1 ARG 54 HD2 -0.27 0.23 0.48 -0.04 3.22 3.62 1g1rA1 ARG 54 HD3 -1.08 -0.06 0.09 -0.04 3.22 2.13 1g1rA1 LYS 55 H -0.51 0.18 0.11 -0.55 8.42 7.65 1g1rA1 LYS 55 HA -0.58 0.24 0.89 -0.75 4.32 4.11 1g1rA1 LYS 55 HB2 -2.50 -0.03 -0.12 -0.04 1.87 -0.83 1g1rA1 LYS 55 HB3 -0.87 -0.03 0.10 -0.04 1.79 0.95 1g1rA1 LYS 55 HG2 -0.55 0.10 -0.66 -0.04 1.46 0.31 1g1rA1 LYS 55 HG3 -1.11 -0.01 -0.61 -0.04 1.46 -0.30 1g1rA1 LYS 55 HD2 -1.01 -0.04 -0.09 -0.04 1.69 0.51 1g1rA1 LYS 55 HD3 -0.51 -0.01 -0.07 -0.04 1.68 1.05 1g1rA1 LYS 55 HE2 -0.25 0.00 0.04 -0.04 2.99 2.74 1g1rA1 LYS 55 HE3 -0.24 0.15 -0.03 -0.04 2.99 2.82 1g1rA1 ASN 56 H -0.22 0.48 0.18 -0.55 8.53 8.42 1g1rA1 ASN 56 HA -0.15 0.08 0.71 -0.75 4.76 4.65 1g1rA1 ASN 56 HB2 -0.08 0.03 0.07 -0.04 2.88 2.86 1g1rA1 ASN 56 HB3 -0.07 -0.02 0.03 -0.04 2.79 2.69 1g1rA1 ASN 56 HD21 -0.01 0.01 -0.08 -0.04 7.03 6.91 1g1rA1 ASN 56 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 1g1rA1 ASN 57 H -0.12 0.14 0.12 -0.55 8.53 8.13 1g1rA1 ASN 57 HA -0.08 0.04 0.34 -0.75 4.76 4.30 1g1rA1 ASN 57 HB2 -0.07 0.06 0.51 -0.04 2.88 3.33 1g1rA1 ASN 57 HB3 -0.05 0.00 0.22 -0.04 2.79 2.92 1g1rA1 ASN 57 HD21 -0.03 0.02 -0.01 -0.04 7.03 6.98 1g1rA1 ASN 57 HD22 -0.03 0.00 0.03 -0.04 7.74 7.71 1g1rA1 LYS 58 H -0.08 0.08 0.25 -0.55 8.42 8.12 1g1rA1 LYS 58 HA -0.18 0.21 0.70 -0.75 4.32 4.30 1g1rA1 LYS 58 HB2 -0.06 -0.03 -0.07 -0.04 1.87 1.67 1g1rA1 LYS 58 HB3 -0.03 -0.00 0.02 -0.04 1.79 1.73 1g1rA1 LYS 58 HG2 -0.03 0.00 0.14 -0.04 1.46 1.54 1g1rA1 LYS 58 HG3 -0.06 0.03 0.05 -0.04 1.46 1.44 1g1rA1 LYS 58 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 1g1rA1 LYS 58 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1g1rA1 LYS 58 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1g1rA1 LYS 58 HE3 0.00 0.02 0.02 -0.04 2.99 3.00 1g1rA1 THR 59 H -0.11 0.23 0.19 -0.55 8.28 8.04 1g1rA1 THR 59 HA 0.05 0.09 0.73 -0.75 4.39 4.50 1g1rA1 THR 59 HB -0.02 0.08 0.18 -0.04 4.32 4.52 1g1rA1 THR 59 HG23 0.07 0.02 -0.04 -0.04 1.22 1.24 1g1rA1 TRP 60 H 0.33 0.13 0.19 -0.55 7.97 8.07 1g1rA1 TRP 60 HA -0.07 0.15 0.59 -0.75 4.62 4.53 1g1rA1 TRP 60 HB2 0.04 -0.07 0.13 -0.04 3.23 3.29 1g1rA1 TRP 60 HB3 -0.17 -0.00 -0.10 -0.04 3.23 2.92 1g1rA1 TRP 60 HD1 0.15 0.01 0.07 -0.04 7.22 7.41 1g1rA1 TRP 60 HE1 -0.02 0.06 -0.01 -0.04 10.20 10.19 1g1rA1 TRP 60 HE3 -0.12 -0.01 -0.35 -0.04 7.59 7.08 1g1rA1 TRP 60 HZ2 -0.15 0.04 -0.04 -0.04 7.44 7.25 1g1rA1 TRP 60 HZ3 -0.02 0.20 -0.07 -0.04 7.13 7.20 1g1rA1 TRP 60 HH2 0.02 -0.05 -0.08 -0.04 7.19 7.04 1g1rA1 THR 61 H -0.06 1.13 0.54 -0.55 8.28 9.35 1g1rA1 THR 61 HA -0.07 0.14 1.07 -0.75 4.39 4.78 1g1rA1 THR 61 HB -0.01 -0.10 -0.00 -0.04 4.32 4.17 1g1rA1 THR 61 HG23 0.10 0.04 -0.17 -0.04 1.22 1.14 1g1rA1 TRP 62 H 0.15 0.46 0.15 -0.55 7.97 8.18 1g1rA1 TRP 62 HA 0.08 0.38 1.02 -0.75 4.62 5.34 1g1rA1 TRP 62 HB2 0.08 -0.18 0.20 -0.04 3.23 3.28 1g1rA1 TRP 62 HB3 0.04 0.01 0.18 -0.04 3.23 3.42 1g1rA1 TRP 62 HD1 0.10 0.03 -0.34 -0.04 7.22 6.97 1g1rA1 TRP 62 HE1 0.12 -0.07 -0.19 -0.04 10.20 10.02 1g1rA1 TRP 62 HE3 -0.08 0.35 -0.08 -0.04 7.59 7.74 1g1rA1 TRP 62 HZ2 0.19 -0.03 -0.17 -0.04 7.44 7.39 1g1rA1 TRP 62 HZ3 -0.41 0.04 -0.19 -0.04 7.13 6.53 1g1rA1 TRP 62 HH2 -0.96 0.06 -0.16 -0.04 7.19 6.08 1g1rA1 VAL 63 H 0.26 0.30 0.03 -0.55 8.24 8.28 1g1rA1 VAL 63 HA 0.17 0.13 0.24 -0.75 4.13 3.92 1g1rA1 VAL 63 HB 0.18 0.04 0.10 -0.04 2.12 2.40 1g1rA1 VAL 63 HG13 0.28 0.00 -0.08 -0.04 0.97 1.13 1g1rA1 VAL 63 HG23 0.20 0.00 -0.10 -0.04 0.95 1.02 1g1rA1 GLY 64 H 0.29 -0.03 -0.35 -0.55 8.43 7.79 1g1rA1 GLY 64 HA2 0.20 0.27 0.86 -0.51 4.01 4.83 1g1rA1 GLY 64 HA3 0.33 0.04 0.19 -0.51 4.01 4.06 1g1rA1 THR 65 H 0.24 -0.02 0.05 -0.55 8.28 8.01 1g1rA1 THR 65 HA 0.19 0.16 0.53 -0.75 4.39 4.51 1g1rA1 THR 65 HB 0.15 0.01 0.05 -0.04 4.32 4.49 1g1rA1 THR 65 HG23 0.14 0.02 0.02 -0.04 1.22 1.36 1g1rA1 LYS 66 H 0.25 0.24 -0.12 -0.55 8.42 8.24 1g1rA1 LYS 66 HA 0.16 0.09 0.24 -0.75 4.32 4.05 1g1rA1 LYS 66 HB2 0.12 0.14 -0.57 -0.04 1.87 1.51 1g1rA1 LYS 66 HB3 0.11 -0.03 0.13 -0.04 1.79 1.95 1g1rA1 LYS 66 HG2 0.08 -0.02 -0.04 -0.04 1.46 1.44 1g1rA1 LYS 66 HG3 0.09 -0.06 0.03 -0.04 1.46 1.47 1g1rA1 LYS 66 HD2 0.13 -0.00 -0.16 -0.04 1.69 1.61 1g1rA1 LYS 66 HD3 0.11 0.09 -0.20 -0.04 1.68 1.64 1g1rA1 LYS 66 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 1g1rA1 LYS 66 HE3 0.07 -0.07 -0.03 -0.04 2.99 2.92 1g1rA1 LYS 67 H 0.25 -0.16 -0.55 -0.55 8.42 7.40 1g1rA1 LYS 67 HA 0.17 0.15 0.43 -0.75 4.32 4.31 1g1rA1 LYS 67 HB2 0.29 -0.08 -0.01 -0.04 1.87 2.03 1g1rA1 LYS 67 HB3 0.21 0.00 0.14 -0.04 1.79 2.10 1g1rA1 LYS 67 HG2 0.12 0.07 -0.03 -0.04 1.46 1.57 1g1rA1 LYS 67 HG3 0.14 -0.01 -0.06 -0.04 1.46 1.48 1g1rA1 LYS 67 HD2 0.06 -0.03 0.01 -0.04 1.69 1.69 1g1rA1 LYS 67 HD3 0.08 -0.00 0.03 -0.04 1.68 1.75 1g1rA1 LYS 67 HE2 0.05 0.02 0.03 -0.04 2.99 3.05 1g1rA1 LYS 67 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 1g1rA1 ALA 68 H 0.21 0.15 0.19 -0.55 8.40 8.39 1g1rA1 ALA 68 HA 0.17 0.23 0.95 -0.75 4.34 4.94 1g1rA1 ALA 68 HB3 0.13 0.01 0.07 -0.04 1.41 1.58 1g1rA1 LEU 69 H 0.18 0.49 0.27 -0.55 8.37 8.76 1g1rA1 LEU 69 HA 0.58 -0.01 0.40 -0.75 4.35 4.57 1g1rA1 LEU 69 HB2 0.15 0.07 0.08 -0.04 1.64 1.89 1g1rA1 LEU 69 HB3 0.26 -0.02 0.11 -0.04 1.64 1.95 1g1rA1 LEU 69 HG 0.28 0.07 -0.10 -0.04 1.64 1.86 1g1rA1 LEU 69 HD13 0.59 -0.03 -0.11 -0.04 0.93 1.34 1g1rA1 LEU 69 HD23 0.18 -0.02 -0.05 -0.04 0.89 0.96 1g1rA1 THR 70 H 0.35 0.08 0.25 -0.55 8.28 8.41 1g1rA1 THR 70 HA 0.15 0.28 0.92 -0.75 4.39 4.99 1g1rA1 THR 70 HB 0.10 -0.07 0.22 -0.04 4.32 4.54 1g1rA1 THR 70 HG23 0.15 0.08 0.03 -0.04 1.22 1.44 1g1rA1 ASN 71 H 0.09 0.23 0.19 -0.55 8.53 8.49 1g1rA1 ASN 71 HA 0.07 0.13 0.50 -0.75 4.76 4.71 1g1rA1 ASN 71 HB2 0.05 -0.03 0.12 -0.04 2.88 2.98 1g1rA1 ASN 71 HB3 0.04 0.06 0.06 -0.04 2.79 2.91 1g1rA1 ASN 71 HD21 0.06 0.03 0.03 -0.04 7.03 7.10 1g1rA1 ASN 71 HD22 0.05 -0.01 0.05 -0.04 7.74 7.79 1g1rA1 GLU 72 H 0.07 -0.07 -0.30 -0.55 8.60 7.76 1g1rA1 GLU 72 HA 0.02 0.12 0.60 -0.75 4.29 4.28 1g1rA1 GLU 72 HB2 0.06 -0.01 0.17 -0.04 2.09 2.27 1g1rA1 GLU 72 HB3 0.03 -0.01 0.15 -0.04 1.99 2.12 1g1rA1 GLU 72 HG2 0.03 0.04 0.06 -0.04 2.34 2.42 1g1rA1 GLU 72 HG3 0.02 0.02 0.06 -0.04 2.34 2.39 1g1rA1 ALA 73 H 0.13 -0.09 -0.18 -0.55 8.40 7.72 1g1rA1 ALA 73 HA 0.10 0.01 0.21 -0.75 4.34 3.91 1g1rA1 ALA 73 HB3 0.40 -0.02 -0.11 -0.04 1.41 1.63 1g1rA1 GLU 74 H 0.11 0.68 0.06 -0.55 8.60 8.91 1g1rA1 GLU 74 HA -0.14 -0.11 0.30 -0.75 4.29 3.59 1g1rA1 GLU 74 HB2 0.08 0.07 0.07 -0.04 2.09 2.28 1g1rA1 GLU 74 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 1g1rA1 GLU 74 HG2 0.16 -0.04 0.02 -0.04 2.34 2.43 1g1rA1 GLU 74 HG3 0.12 0.01 -0.03 -0.04 2.34 2.40 1g1rA1 ASN 75 H -1.36 -0.04 0.12 -0.55 8.53 6.71 1g1rA1 ASN 75 HA -0.48 0.15 0.47 -0.75 4.76 4.14 1g1rA1 ASN 75 HB2 -0.96 0.31 -0.35 -0.04 2.88 1.84 1g1rA1 ASN 75 HB3 -1.95 -0.09 0.05 -0.04 2.79 0.76 1g1rA1 ASN 75 HD21 -0.25 -0.01 -0.19 -0.04 7.03 6.54 1g1rA1 ASN 75 HD22 -0.57 0.10 0.00 -0.04 7.74 7.23 1g1rA1 TRP 76 H -0.34 0.05 0.08 -0.55 7.97 7.21 1g1rA1 TRP 76 HA -0.07 -0.10 0.45 -0.75 4.62 4.15 1g1rA1 TRP 76 HB2 -0.09 -0.03 0.12 -0.04 3.23 3.18 1g1rA1 TRP 76 HB3 -0.05 0.34 -0.07 -0.04 3.23 3.42 1g1rA1 TRP 76 HD1 -0.08 0.01 0.04 -0.04 7.22 7.14 1g1rA1 TRP 76 HE1 -0.33 -0.01 -0.01 -0.04 10.20 9.81 1g1rA1 TRP 76 HE3 0.03 0.20 -0.28 -0.04 7.59 7.50 1g1rA1 TRP 76 HZ2 -2.48 0.00 -0.09 -0.04 7.44 4.83 1g1rA1 TRP 76 HZ3 -0.10 -0.11 -0.45 -0.04 7.13 6.42 1g1rA1 TRP 76 HH2 -1.15 0.02 -0.17 -0.04 7.19 5.85 1g1rA1 ALA 77 H 0.36 0.60 0.35 -0.55 8.40 9.16 1g1rA1 ALA 77 HA 0.09 0.06 0.42 -0.75 4.34 4.16 1g1rA1 ALA 77 HB3 0.30 -0.03 0.06 -0.04 1.41 1.70 1g1rA1 ASP 78 H 0.04 0.10 0.13 -0.55 8.40 8.12 1g1rA1 ASP 78 HA 0.03 0.09 0.47 -0.75 4.63 4.47 1g1rA1 ASP 78 HB2 0.00 -0.03 0.18 -0.04 2.71 2.82 1g1rA1 ASP 78 HB3 0.01 0.02 0.00 -0.04 2.70 2.69 1g1rA1 ASN 79 H 0.02 0.21 0.17 -0.55 8.53 8.39 1g1rA1 ASN 79 HA -0.01 0.00 0.31 -0.75 4.76 4.30 1g1rA1 ASN 79 HB2 0.02 0.40 0.46 -0.04 2.88 3.72 1g1rA1 ASN 79 HB3 -0.00 -0.05 0.05 -0.04 2.79 2.74 1g1rA1 ASN 79 HD21 0.00 -0.04 -0.08 -0.04 7.03 6.88 1g1rA1 ASN 79 HD22 0.01 0.05 -0.07 -0.04 7.74 7.68 1g1rA1 GLU 80 H 0.06 0.26 -0.58 -0.55 8.60 7.80 1g1rA1 GLU 80 HA -0.12 -0.05 0.45 -0.75 4.29 3.81 1g1rA1 GLU 80 HB2 0.27 0.08 0.06 -0.04 2.09 2.47 1g1rA1 GLU 80 HB3 0.05 -0.21 0.14 -0.04 1.99 1.93 1g1rA1 GLU 80 HG2 0.12 0.10 -0.17 -0.04 2.34 2.35 1g1rA1 GLU 80 HG3 0.23 0.04 0.09 -0.04 2.34 2.66 1g1rA1 PRO 81 HA -0.33 -0.12 0.50 -0.51 4.44 3.98 1g1rA1 PRO 81 HB2 -0.25 0.08 0.03 -0.04 2.28 2.10 1g1rA1 PRO 81 HB3 -1.24 -0.06 0.09 -0.04 2.02 0.77 1g1rA1 PRO 81 HG2 -0.41 0.09 0.14 -0.04 2.03 1.81 1g1rA1 PRO 81 HG3 -0.98 0.01 0.07 -0.04 2.03 1.09 1g1rA1 PRO 81 HD2 -1.08 0.15 0.45 -0.04 3.68 3.16 1g1rA1 PRO 81 HD3 -3.96 -0.00 -0.01 -0.04 3.65 -0.36 1g1rA1 ASN 82 H -0.07 0.06 0.18 -0.55 8.53 8.15 1g1rA1 ASN 82 HA -0.06 0.28 0.90 -0.75 4.76 5.13 1g1rA1 ASN 82 HB2 -0.01 -0.00 0.15 -0.04 2.88 2.98 1g1rA1 ASN 82 HB3 -0.03 0.10 -0.08 -0.04 2.79 2.75 1g1rA1 ASN 82 HD21 0.04 -0.01 -0.04 -0.04 7.03 6.98 1g1rA1 ASN 82 HD22 0.02 0.01 -0.00 -0.04 7.74 7.72 1g1rA1 ASN 83 H -0.01 0.08 0.02 -0.55 8.53 8.07 1g1rA1 ASN 83 HA 0.00 0.16 0.88 -0.75 4.76 5.04 1g1rA1 ASN 83 HB2 0.05 0.08 -0.12 -0.04 2.88 2.84 1g1rA1 ASN 83 HB3 0.01 -0.10 -0.01 -0.04 2.79 2.65 1g1rA1 ASN 83 HD21 0.06 0.03 -0.06 -0.04 7.03 7.01 1g1rA1 ASN 83 HD22 0.03 0.04 -0.07 -0.04 7.74 7.70 1g1rA1 LYS 84 H -0.02 -0.09 0.15 -0.55 8.42 7.91 1g1rA1 LYS 84 HA -0.04 0.23 0.79 -0.75 4.32 4.56 1g1rA1 LYS 84 HB2 -0.04 0.00 -0.03 -0.04 1.87 1.76 1g1rA1 LYS 84 HB3 -0.03 0.08 -0.08 -0.04 1.79 1.72 1g1rA1 LYS 84 HG2 -0.02 0.03 0.03 -0.04 1.46 1.46 1g1rA1 LYS 84 HG3 -0.03 -0.17 0.12 -0.04 1.46 1.34 1g1rA1 LYS 84 HD2 -0.03 -0.00 -0.04 -0.04 1.69 1.58 1g1rA1 LYS 84 HD3 -0.02 0.05 -0.03 -0.04 1.68 1.63 1g1rA1 LYS 84 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 1g1rA1 LYS 84 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.90 1g1rA1 ARG 85 H -0.04 -0.09 0.14 -0.55 8.46 7.91 1g1rA1 ARG 85 HA -0.06 0.05 0.36 -0.75 4.34 3.93 1g1rA1 ARG 85 HB2 -0.09 0.01 0.02 -0.04 1.90 1.80 1g1rA1 ARG 85 HB3 -0.08 0.04 0.13 -0.04 1.80 1.85 1g1rA1 ARG 85 HG2 -0.04 0.02 0.10 -0.04 1.67 1.71 1g1rA1 ARG 85 HG3 -0.04 -0.09 0.15 -0.04 1.67 1.65 1g1rA1 ARG 85 HD2 -0.05 0.02 0.04 -0.04 3.22 3.18 1g1rA1 ARG 85 HD3 -0.05 0.02 0.05 -0.04 3.22 3.20 1g1rA1 ASN 86 H -0.08 0.10 0.18 -0.55 8.53 8.19 1g1rA1 ASN 86 HA -0.11 0.12 0.53 -0.75 4.76 4.55 1g1rA1 ASN 86 HB2 -0.07 0.07 0.15 -0.04 2.88 2.98 1g1rA1 ASN 86 HB3 -0.07 -0.00 0.12 -0.04 2.79 2.79 1g1rA1 ASN 86 HD21 -0.05 0.02 -0.03 -0.04 7.03 6.93 1g1rA1 ASN 86 HD22 -0.05 -0.00 -0.10 -0.04 7.74 7.55 1g1rA1 ASN 87 H -0.12 0.20 0.18 -0.55 8.53 8.24 1g1rA1 ASN 87 HA -0.09 0.03 0.37 -0.75 4.76 4.31 1g1rA1 ASN 87 HB2 -0.04 -0.02 -0.23 -0.04 2.88 2.54 1g1rA1 ASN 87 HB3 -0.09 0.30 -0.02 -0.04 2.79 2.94 1g1rA1 ASN 87 HD21 0.09 0.00 -0.02 -0.04 7.03 7.06 1g1rA1 ASN 87 HD22 -0.01 -0.01 0.09 -0.04 7.74 7.78 1g1rA1 GLU 88 H -0.10 0.26 -1.02 -0.55 8.60 7.19 1g1rA1 GLU 88 HA 0.05 -0.01 0.94 -0.75 4.29 4.51 1g1rA1 GLU 88 HB2 -0.07 0.21 -0.21 -0.04 2.09 1.98 1g1rA1 GLU 88 HB3 0.00 -0.04 -0.04 -0.04 1.99 1.87 1g1rA1 GLU 88 HG2 -0.34 -0.06 -0.07 -0.04 2.34 1.83 1g1rA1 GLU 88 HG3 -0.28 0.14 -0.19 -0.04 2.34 1.97 1g1rA1 ASP 89 H -0.13 -0.04 -0.12 -0.55 8.40 7.56 1g1rA1 ASP 89 HA 0.13 0.20 0.69 -0.75 4.63 4.90 1g1rA1 ASP 89 HB2 -0.26 0.03 0.14 -0.04 2.71 2.58 1g1rA1 ASP 89 HB3 -0.17 0.10 0.03 -0.04 2.70 2.62 1g1rA1 CYS 90 H -0.07 0.45 -0.29 -0.55 8.50 8.03 1g1rA1 CYS 90 HA -0.50 0.17 0.85 -0.75 4.58 4.35 1g1rA1 CYS 90 HB2 -0.53 0.00 0.02 -0.04 2.97 2.42 1g1rA1 CYS 90 HB3 -1.48 0.07 -0.02 -0.04 2.97 1.50 1g1rA1 VAL 91 H 0.04 0.28 0.26 -0.55 8.24 8.27 1g1rA1 VAL 91 HA 0.30 0.23 0.97 -0.75 4.13 4.88 1g1rA1 VAL 91 HB -0.16 0.01 0.11 -0.04 2.12 2.04 1g1rA1 VAL 91 HG13 -0.34 -0.02 -0.32 -0.04 0.97 0.25 1g1rA1 VAL 91 HG23 0.05 0.01 -0.15 -0.04 0.95 0.82 1g1rA1 GLU 92 H 0.19 0.82 0.42 -0.55 8.60 9.49 1g1rA1 GLU 92 HA 0.24 0.17 1.02 -0.75 4.29 4.97 1g1rA1 GLU 92 HB2 -0.23 0.13 -0.06 -0.04 2.09 1.89 1g1rA1 GLU 92 HB3 -0.29 -0.06 -0.09 -0.04 1.99 1.51 1g1rA1 GLU 92 HG2 -0.07 0.08 0.07 -0.04 2.34 2.38 1g1rA1 GLU 92 HG3 -0.39 -0.09 -0.25 -0.04 2.34 1.57 1g1rA1 ILE 93 H 0.05 0.74 0.29 -0.55 8.25 8.78 1g1rA1 ILE 93 HA 0.06 0.25 0.98 -0.75 4.18 4.72 1g1rA1 ILE 93 HB 0.03 -0.05 -0.12 -0.04 1.89 1.70 1g1rA1 ILE 93 HG12 0.11 -0.13 -0.38 -0.04 1.49 1.05 1g1rA1 ILE 93 HG13 0.40 0.21 -0.29 -0.04 1.21 1.49 1g1rA1 ILE 93 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.88 1g1rA1 ILE 93 HD13 0.25 -0.00 -0.09 -0.04 0.88 1.00 1g1rA1 TYR 94 H -0.09 0.75 0.13 -0.55 8.29 8.53 1g1rA1 TYR 94 HA -0.56 0.10 0.35 -0.75 4.56 3.70 1g1rA1 TYR 94 HB2 -0.13 0.14 0.23 -0.04 3.06 3.26 1g1rA1 TYR 94 HB3 -0.33 -0.13 0.09 -0.04 2.98 2.56 1g1rA1 TYR 94 HD2 -0.91 0.06 -0.10 -0.04 7.15 6.16 1g1rA1 TYR 94 HE2 -0.08 -0.00 -0.15 -0.04 6.85 6.58 1g1rA1 ILE 95 H 0.18 0.52 0.18 -0.55 8.25 8.59 1g1rA1 ILE 95 HA 0.03 -0.07 0.41 -0.75 4.18 3.80 1g1rA1 ILE 95 HB -0.04 -0.08 0.16 -0.04 1.89 1.89 1g1rA1 ILE 95 HG12 -0.22 -0.04 -0.00 -0.04 1.49 1.19 1g1rA1 ILE 95 HG13 -0.98 -0.01 -0.02 -0.04 1.21 0.16 1g1rA1 ILE 95 HG23 -0.12 0.04 -0.26 -0.04 0.93 0.54 1g1rA1 ILE 95 HD13 -0.23 0.03 -0.21 -0.04 0.88 0.43 1g1rA1 LYS 96 H 0.07 0.07 0.28 -0.55 8.42 8.29 1g1rA1 LYS 96 HA 0.07 0.03 0.35 -0.75 4.32 4.01 1g1rA1 LYS 96 HB2 0.27 0.04 -0.28 -0.04 1.87 1.86 1g1rA1 LYS 96 HB3 0.07 -0.08 0.19 -0.04 1.79 1.94 1g1rA1 LYS 96 HG2 -0.01 -0.07 0.05 -0.04 1.46 1.40 1g1rA1 LYS 96 HG3 0.00 0.24 0.07 -0.04 1.46 1.73 1g1rA1 LYS 96 HD2 0.00 0.08 -0.16 -0.04 1.69 1.57 1g1rA1 LYS 96 HD3 0.01 -0.17 -0.00 -0.04 1.68 1.47 1g1rA1 LYS 96 HE2 -0.05 -0.10 -0.04 -0.04 2.99 2.75 1g1rA1 LYS 96 HE3 -0.04 -0.15 0.01 -0.04 2.99 2.77 1g1rA1 SER 97 H 0.15 0.15 -0.02 -0.55 8.46 8.20 1g1rA1 SER 97 HA 0.36 0.20 0.62 -0.75 4.49 4.91 1g1rA1 SER 97 HB2 -0.07 0.06 -0.08 -0.04 3.95 3.82 1g1rA1 SER 97 HB3 -0.05 -0.00 -0.32 -0.04 3.93 3.51 1g1rA1 PRO 98 HA -0.04 0.13 0.43 -0.51 4.44 4.45 1g1rA1 PRO 98 HB2 -0.03 0.02 0.02 -0.04 2.28 2.24 1g1rA1 PRO 98 HB3 -0.06 0.05 0.10 -0.04 2.02 2.07 1g1rA1 PRO 98 HG2 -0.01 -0.04 0.06 -0.04 2.03 2.00 1g1rA1 PRO 98 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1g1rA1 PRO 98 HD2 0.15 0.05 0.22 -0.04 3.68 4.06 1g1rA1 PRO 98 HD3 0.03 0.23 0.19 -0.04 3.65 4.07 1g1rA1 SER 99 H -0.08 -0.05 -0.25 -0.55 8.46 7.53 1g1rA1 SER 99 HA -0.06 0.28 1.03 -0.75 4.49 4.99 1g1rA1 SER 99 HB2 -0.08 0.02 -0.01 -0.04 3.95 3.83 1g1rA1 SER 99 HB3 -0.06 0.01 -0.06 -0.04 3.93 3.78 1g1rA1 ALA 100 H -0.24 -0.02 -0.09 -0.55 8.40 7.51 1g1rA1 ALA 100 HA -0.08 0.33 0.98 -0.75 4.34 4.81 1g1rA1 ALA 100 HB3 -0.23 -0.01 0.08 -0.04 1.41 1.20 1g1rA1 PRO 101 HA 0.04 -0.03 0.56 -0.51 4.44 4.49 1g1rA1 PRO 101 HB2 -0.00 -0.00 0.01 -0.04 2.28 2.25 1g1rA1 PRO 101 HB3 -0.00 0.18 0.11 -0.04 2.02 2.28 1g1rA1 PRO 101 HG2 -0.03 -0.02 0.04 -0.04 2.03 1.99 1g1rA1 PRO 101 HG3 -0.02 0.05 -0.02 -0.04 2.03 2.00 1g1rA1 PRO 101 HD2 -0.05 0.26 -0.27 -0.04 3.68 3.58 1g1rA1 PRO 101 HD3 -0.04 0.25 -0.39 -0.04 3.65 3.43 1g1rA1 GLY 102 H 0.08 0.33 0.04 -0.55 8.43 8.33 1g1rA1 GLY 102 HA2 0.05 -0.07 0.21 -0.51 4.01 3.69 1g1rA1 GLY 102 HA3 -0.00 0.09 0.33 -0.51 4.01 3.92 1g1rA1 LYS 103 H 0.08 0.41 -0.49 -0.55 8.42 7.87 1g1rA1 LYS 103 HA -0.25 0.28 0.52 -0.75 4.32 4.10 1g1rA1 LYS 103 HB2 0.09 0.16 0.05 -0.04 1.87 2.13 1g1rA1 LYS 103 HB3 0.23 -0.11 -0.00 -0.04 1.79 1.86 1g1rA1 LYS 103 HG2 0.00 -0.18 0.01 -0.04 1.46 1.26 1g1rA1 LYS 103 HG3 -0.06 0.21 -0.39 -0.04 1.46 1.17 1g1rA1 LYS 103 HD2 -0.15 0.03 -0.14 -0.04 1.69 1.39 1g1rA1 LYS 103 HD3 -0.06 0.05 -0.13 -0.04 1.68 1.51 1g1rA1 LYS 103 HE2 -0.09 0.07 -0.13 -0.04 2.99 2.80 1g1rA1 LYS 103 HE3 -0.08 -0.03 -0.07 -0.04 2.99 2.78 1g1rA1 TRP 104 H -0.18 0.37 0.22 -0.55 7.97 7.83 1g1rA1 TRP 104 HA -0.21 0.31 1.05 -0.75 4.62 5.01 1g1rA1 TRP 104 HB2 -0.82 -0.12 -0.11 -0.04 3.23 2.14 1g1rA1 TRP 104 HB3 -0.49 -0.01 -0.09 -0.04 3.23 2.59 1g1rA1 TRP 104 HD1 -0.15 0.07 -0.45 -0.04 7.22 6.65 1g1rA1 TRP 104 HE1 -0.07 0.02 -0.13 -0.04 10.20 9.97 1g1rA1 TRP 104 HE3 -2.15 -0.02 -0.15 -0.04 7.59 5.23 1g1rA1 TRP 104 HZ2 0.08 -0.06 -0.16 -0.04 7.44 7.25 1g1rA1 TRP 104 HZ3 -0.51 -0.05 -0.17 -0.04 7.13 6.36 1g1rA1 TRP 104 HH2 0.33 -0.09 -0.38 -0.04 7.19 7.01 1g1rA1 ASN 105 H 0.10 0.69 0.31 -0.55 8.53 9.08 1g1rA1 ASN 105 HA 0.33 0.05 0.88 -0.75 4.76 5.28 1g1rA1 ASN 105 HB2 0.03 0.03 -0.11 -0.04 2.88 2.79 1g1rA1 ASN 105 HB3 -0.24 0.02 0.04 -0.04 2.79 2.57 1g1rA1 ASN 105 HD21 0.12 0.00 -0.12 -0.04 7.03 6.99 1g1rA1 ASN 105 HD22 0.03 -0.02 -0.15 -0.04 7.74 7.56 1g1rA1 ASP 106 H 0.19 0.05 0.16 -0.55 8.40 8.25 1g1rA1 ASP 106 HA 0.31 0.11 0.45 -0.75 4.63 4.75 1g1rA1 ASP 106 HB2 0.24 0.13 0.02 -0.04 2.71 3.06 1g1rA1 ASP 106 HB3 -0.09 -0.00 0.07 -0.04 2.70 2.64 1g1rA1 GLU 107 H 0.31 1.26 0.44 -0.55 8.60 10.06 1g1rA1 GLU 107 HA 0.21 0.10 0.84 -0.75 4.29 4.69 1g1rA1 GLU 107 HB2 0.21 0.02 -0.32 -0.04 2.09 1.96 1g1rA1 GLU 107 HB3 0.60 0.03 -0.11 -0.04 1.99 2.47 1g1rA1 GLU 107 HG2 0.05 0.07 -0.09 -0.04 2.34 2.34 1g1rA1 GLU 107 HG3 0.35 -0.04 -0.03 -0.04 2.34 2.57 1g1rA1 HIS 108 H 0.33 0.16 0.15 -0.55 8.41 8.51 1g1rA1 HIS 108 HA 0.08 0.08 0.90 -0.75 4.63 4.94 1g1rA1 HIS 108 HB2 0.09 0.05 0.14 -0.04 3.26 3.50 1g1rA1 HIS 108 HB3 0.14 0.00 0.27 -0.04 3.20 3.56 1g1rA1 HIS 108 HD2 0.04 0.40 -0.08 -0.04 6.97 7.28 1g1rA1 HIS 108 HE1 0.04 0.03 -0.02 -0.04 7.75 7.76 1g1rA1 CYS 109 H 0.11 0.28 0.32 -0.55 8.50 8.66 1g1rA1 CYS 109 HA -0.24 0.05 0.28 -0.75 4.58 3.90 1g1rA1 CYS 109 HB2 0.01 0.06 0.08 -0.04 2.97 3.08 1g1rA1 CYS 109 HB3 -0.15 -0.11 0.16 -0.04 2.97 2.83 1g1rA1 LEU 110 H -0.37 0.18 -0.43 -0.55 8.37 7.21 1g1rA1 LEU 110 HA 0.06 0.07 1.05 -0.75 4.35 4.77 1g1rA1 LEU 110 HB2 -0.57 0.02 0.06 -0.04 1.64 1.11 1g1rA1 LEU 110 HB3 -0.09 0.00 0.10 -0.04 1.64 1.61 1g1rA1 LEU 110 HG 0.12 -0.02 -0.07 -0.04 1.64 1.63 1g1rA1 LEU 110 HD13 0.08 0.01 0.01 -0.04 0.93 0.98 1g1rA1 LEU 110 HD23 0.06 0.01 0.04 -0.04 0.89 0.95 1g1rA1 LYS 111 H 0.09 0.68 0.22 -0.55 8.42 8.86 1g1rA1 LYS 111 HA 0.02 0.02 0.54 -0.75 4.32 4.14 1g1rA1 LYS 111 HB2 0.19 0.08 0.13 -0.04 1.87 2.24 1g1rA1 LYS 111 HB3 0.03 0.13 -0.10 -0.04 1.79 1.81 1g1rA1 LYS 111 HG2 0.02 -0.01 0.07 -0.04 1.46 1.50 1g1rA1 LYS 111 HG3 0.03 -0.06 0.08 -0.04 1.46 1.46 1g1rA1 LYS 111 HD2 0.09 -0.07 0.03 -0.04 1.69 1.70 1g1rA1 LYS 111 HD3 0.01 0.09 -0.01 -0.04 1.68 1.74 1g1rA1 LYS 111 HE2 0.06 -0.03 0.02 -0.04 2.99 3.00 1g1rA1 LYS 111 HE3 0.06 0.00 0.01 -0.04 2.99 3.03 1g1rA1 LYS 112 H 0.01 0.07 0.09 -0.55 8.42 8.04 1g1rA1 LYS 112 HA 0.15 0.12 0.13 -0.75 4.32 3.96 1g1rA1 LYS 112 HB2 -0.07 -0.02 -0.01 -0.04 1.87 1.73 1g1rA1 LYS 112 HB3 -0.12 0.05 -0.37 -0.04 1.79 1.31 1g1rA1 LYS 112 HG2 0.06 -0.11 -0.14 -0.04 1.46 1.23 1g1rA1 LYS 112 HG3 0.03 0.02 -0.02 -0.04 1.46 1.44 1g1rA1 LYS 112 HD2 -0.03 -0.02 0.00 -0.04 1.69 1.60 1g1rA1 LYS 112 HD3 -0.05 0.12 -0.00 -0.04 1.68 1.70 1g1rA1 LYS 112 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1g1rA1 LYS 112 HE3 0.05 -0.04 0.03 -0.04 2.99 2.98 1g1rA1 LYS 113 H -0.03 0.48 0.14 -0.55 8.42 8.45 1g1rA1 LYS 113 HA -0.37 0.12 0.41 -0.75 4.32 3.72 1g1rA1 LYS 113 HB2 -1.79 -0.09 -0.25 -0.04 1.87 -0.30 1g1rA1 LYS 113 HB3 -0.68 0.06 -0.11 -0.04 1.79 1.01 1g1rA1 LYS 113 HG2 -0.47 0.30 0.07 -0.04 1.46 1.31 1g1rA1 LYS 113 HG3 -0.65 -0.01 -0.89 -0.04 1.46 -0.13 1g1rA1 LYS 113 HD2 -3.63 -0.13 -0.33 -0.04 1.69 -2.44 1g1rA1 LYS 113 HD3 -0.97 0.03 -0.33 -0.04 1.68 0.36 1g1rA1 LYS 113 HE2 -0.58 -0.09 -0.22 -0.04 2.99 2.05 1g1rA1 LYS 113 HE3 -0.65 -0.10 -0.18 -0.04 2.99 2.01 1g1rA1 HIS 114 H -0.24 0.59 0.14 -0.55 8.41 8.36 1g1rA1 HIS 114 HA -0.33 0.11 0.62 -0.75 4.63 4.28 1g1rA1 HIS 114 HB2 -0.94 0.03 0.02 -0.04 3.26 2.33 1g1rA1 HIS 114 HB3 -0.72 0.06 -0.11 -0.04 3.20 2.40 1g1rA1 HIS 114 HD2 -0.58 0.07 -0.10 -0.04 6.97 6.31 1g1rA1 HIS 114 HE1 -0.86 0.34 -0.10 -0.04 7.75 7.09 1g1rA1 ALA 115 H -0.09 0.20 0.28 -0.55 8.40 8.25 1g1rA1 ALA 115 HA 0.17 0.01 0.40 -0.75 4.34 4.17 1g1rA1 ALA 115 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.40 1g1rA1 LEU 116 H 0.23 0.34 0.35 -0.55 8.37 8.74 1g1rA1 LEU 116 HA 0.31 0.15 0.92 -0.75 4.35 4.98 1g1rA1 LEU 116 HB2 0.55 0.02 0.12 -0.04 1.64 2.28 1g1rA1 LEU 116 HB3 0.22 0.15 0.31 -0.04 1.64 2.27 1g1rA1 LEU 116 HG -0.03 -0.11 -0.03 -0.04 1.64 1.44 1g1rA1 LEU 116 HD13 0.00 0.06 -0.05 -0.04 0.93 0.90 1g1rA1 LEU 116 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 1g1rA1 CYS 117 H 0.19 1.32 0.48 -0.55 8.50 9.94 1g1rA1 CYS 117 HA 0.16 0.02 0.91 -0.75 4.58 4.91 1g1rA1 CYS 117 HB2 0.03 -0.03 -0.11 -0.04 2.97 2.83 1g1rA1 CYS 117 HB3 0.17 -0.06 0.06 -0.04 2.97 3.09 1g1rA1 TYR 118 H 0.01 0.38 0.23 -0.55 8.29 8.36 1g1rA1 TYR 118 HA 0.02 0.34 0.78 -0.75 4.56 4.95 1g1rA1 TYR 118 HB2 -0.36 0.13 0.02 -0.04 3.06 2.81 1g1rA1 TYR 118 HB3 -0.27 -0.11 -0.21 -0.04 2.98 2.35 1g1rA1 TYR 118 HD2 0.02 0.06 -0.50 -0.04 7.15 6.69 1g1rA1 TYR 118 HE2 0.20 0.01 -0.25 -0.04 6.85 6.77 1g1rA1 THR 119 H 0.16 0.48 0.22 -0.55 8.28 8.59 1g1rA1 THR 119 HA -0.07 0.03 0.87 -0.75 4.39 4.47 1g1rA1 THR 119 HB 0.27 -0.05 0.11 -0.04 4.32 4.60 1g1rA1 THR 119 HG23 0.12 0.07 -0.09 -0.04 1.22 1.28 1g1rA1 ALA 120 H 0.03 0.15 0.11 -0.55 8.40 8.15 1g1rA1 ALA 120 HA 0.46 0.05 0.54 -0.75 4.34 4.64 1g1rA1 ALA 120 HB3 0.20 0.01 0.05 -0.04 1.41 1.64 1g1rA1 SER 121 H 0.21 0.09 0.23 -0.55 8.46 8.44 1g1rA1 SER 121 HA 0.12 0.14 0.60 -0.75 4.49 4.61 1g1rA1 SER 121 HB2 0.12 0.03 0.13 -0.04 3.95 4.19 1g1rA1 SER 121 HB3 0.27 -0.11 -0.14 -0.04 3.93 3.91 1g1rA1 CYS 122 H -0.01 -0.02 0.05 -0.55 8.50 7.97 1g1rA1 CYS 122 HA -0.59 -0.01 0.37 -0.75 4.58 3.59 1g1rA1 CYS 122 HB2 -0.06 -0.05 0.11 -0.04 2.97 2.93 1g1rA1 CYS 122 HB3 -0.15 0.11 -0.06 -0.04 2.97 2.82 1g1rA1 GLN 123 H -0.34 0.06 0.20 -0.55 8.47 7.84 1g1rA1 GLN 123 HA -0.06 0.21 0.72 -0.75 4.36 4.48 1g1rA1 GLN 123 HB2 -0.09 -0.06 0.04 -0.04 2.15 1.99 1g1rA1 GLN 123 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.92 1g1rA1 GLN 123 HG2 -0.04 0.23 -0.01 -0.04 2.40 2.55 1g1rA1 GLN 123 HG3 -0.01 -0.04 -0.01 -0.04 2.39 2.30 1g1rA1 GLN 123 HE21 0.03 0.03 -0.18 -0.04 6.97 6.81 1g1rA1 GLN 123 HE22 0.03 0.14 -0.20 -0.04 7.69 7.61 1g1rA1 ASP 124 H -0.04 0.15 0.11 -0.55 8.40 8.08 1g1rA1 ASP 124 HA -0.03 0.12 0.35 -0.75 4.63 4.31 1g1rA1 ASP 124 HB2 -0.02 0.05 0.13 -0.04 2.71 2.84 1g1rA1 ASP 124 HB3 -0.02 -0.08 0.16 -0.04 2.70 2.73 1g1rA1 MET 125 H -0.04 0.06 -0.09 -0.55 8.47 7.85 1g1rA1 MET 125 HA -0.03 0.23 0.59 -0.75 4.52 4.56 1g1rA1 MET 125 HB2 -0.02 -0.04 0.04 -0.04 2.15 2.09 1g1rA1 MET 125 HB3 -0.02 -0.00 0.13 -0.04 2.03 2.09 1g1rA1 MET 125 HG2 -0.01 -0.05 -0.03 -0.04 2.63 2.50 1g1rA1 MET 125 HG3 -0.01 0.01 -0.01 -0.04 2.56 2.51 1g1rA1 MET 125 HE3 -0.01 -0.01 -0.09 -0.04 2.10 1.95 1g1rA1 SER 126 H -0.10 0.52 -0.63 -0.55 8.46 7.70 1g1rA1 SER 126 HA -0.06 -0.02 0.38 -0.75 4.49 4.04 1g1rA1 SER 126 HB2 -0.29 0.20 0.05 -0.04 3.95 3.86 1g1rA1 SER 126 HB3 -0.44 -0.02 -0.03 -0.04 3.93 3.40 1g1rA1 CYS 127 H 0.03 0.09 0.11 -0.55 8.50 8.18 1g1rA1 CYS 127 HA -0.02 0.01 0.18 -0.75 4.58 4.00 1g1rA1 CYS 127 HB2 -0.11 0.25 -0.15 -0.04 2.97 2.92 1g1rA1 CYS 127 HB3 -0.12 -0.02 -0.22 -0.04 2.97 2.57 1g1rA1 SER 128 H -0.03 0.01 -0.12 -0.55 8.46 7.77 1g1rA1 SER 128 HA -0.03 0.01 0.25 -0.75 4.49 3.97 1g1rA1 SER 128 HB2 -0.03 0.32 -0.11 -0.04 3.95 4.10 1g1rA1 SER 128 HB3 -0.01 -0.08 0.19 -0.04 3.93 3.99 1g1rA1 LYS 129 H -0.05 0.34 -0.91 -0.55 8.42 7.25 1g1rA1 LYS 129 HA -0.01 0.07 0.28 -0.75 4.32 3.90 1g1rA1 LYS 129 HB2 -0.01 -0.10 -0.20 -0.04 1.87 1.51 1g1rA1 LYS 129 HB3 -0.01 0.13 0.07 -0.04 1.79 1.94 1g1rA1 LYS 129 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 1g1rA1 LYS 129 HG3 0.01 -0.01 0.16 -0.04 1.46 1.57 1g1rA1 LYS 129 HD2 -0.00 0.08 0.12 -0.04 1.69 1.85 1g1rA1 LYS 129 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1g1rA1 LYS 129 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.90 1g1rA1 LYS 129 HE3 0.01 -0.02 0.05 -0.04 2.99 2.99 1g1rA1 GLN 130 H -0.08 0.25 -1.12 -0.55 8.47 6.98 1g1rA1 GLN 130 HA -0.14 0.07 0.71 -0.75 4.36 4.24 1g1rA1 GLN 130 HB2 -0.10 0.16 0.14 -0.04 2.15 2.31 1g1rA1 GLN 130 HB3 -1.17 -0.10 0.15 -0.04 2.02 0.87 1g1rA1 GLN 130 HG2 -0.08 -0.10 -0.10 -0.04 2.40 2.08 1g1rA1 GLN 130 HG3 -0.01 0.69 0.16 -0.04 2.39 3.20 1g1rA1 GLN 130 HE21 0.33 -0.08 -0.02 -0.04 6.97 7.16 1g1rA1 GLN 130 HE22 0.20 -0.02 -0.01 -0.04 7.69 7.81 1g1rA1 GLY 131 H -0.19 0.30 -0.48 -0.55 8.43 7.51 1g1rA1 GLY 131 HA2 -1.24 0.01 0.48 -0.51 4.01 2.75 1g1rA1 GLY 131 HA3 -0.40 -0.02 0.02 -0.51 4.01 3.10 1g1rA1 GLU 132 H -0.50 0.77 0.03 -0.55 8.60 8.35 1g1rA1 GLU 132 HA -0.15 0.16 0.75 -0.75 4.29 4.30 1g1rA1 GLU 132 HB2 -0.15 0.03 0.04 -0.04 2.09 1.97 1g1rA1 GLU 132 HB3 -0.14 -0.05 0.22 -0.04 1.99 1.98 1g1rA1 GLU 132 HG2 -0.04 0.06 -0.20 -0.04 2.34 2.13 1g1rA1 GLU 132 HG3 0.04 0.02 -0.02 -0.04 2.34 2.34 1g1rA1 CYS 133 H -0.11 0.29 -0.00 -0.55 8.50 8.13 1g1rA1 CYS 133 HA -0.05 0.07 0.36 -0.75 4.58 4.21 1g1rA1 CYS 133 HB2 -0.16 0.11 -0.03 -0.04 2.97 2.85 1g1rA1 CYS 133 HB3 -0.13 0.00 0.09 -0.04 2.97 2.90 1g1rA1 LEU 134 H -0.01 0.41 0.27 -0.55 8.37 8.49 1g1rA1 LEU 134 HA -0.13 0.15 0.99 -0.75 4.35 4.61 1g1rA1 LEU 134 HB2 -0.08 0.08 0.01 -0.04 1.64 1.60 1g1rA1 LEU 134 HB3 -0.07 -0.09 0.11 -0.04 1.64 1.55 1g1rA1 LEU 134 HG -0.17 0.17 -0.17 -0.04 1.64 1.43 1g1rA1 LEU 134 HD13 -0.08 -0.01 -0.02 -0.04 0.93 0.78 1g1rA1 LEU 134 HD23 -0.11 -0.07 -0.10 -0.04 0.89 0.57 1g1rA1 GLU 135 H -0.29 0.16 0.18 -0.55 8.60 8.10 1g1rA1 GLU 135 HA -0.23 0.13 0.66 -0.75 4.29 4.10 1g1rA1 GLU 135 HB2 -1.06 -0.06 0.17 -0.04 2.09 1.10 1g1rA1 GLU 135 HB3 -1.39 0.20 0.11 -0.04 1.99 0.88 1g1rA1 GLU 135 HG2 -0.19 -0.01 0.10 -0.04 2.34 2.20 1g1rA1 GLU 135 HG3 -0.20 0.02 0.10 -0.04 2.34 2.22 1g1rA1 THR 136 H -0.31 0.55 0.10 -0.55 8.28 8.07 1g1rA1 THR 136 HA -0.30 0.15 0.79 -0.75 4.39 4.27 1g1rA1 THR 136 HB -0.16 -0.05 0.01 -0.04 4.32 4.08 1g1rA1 THR 136 HG23 -0.16 0.02 -0.26 -0.04 1.22 0.78 1g1rA1 ILE 137 H -0.16 0.09 0.04 -0.55 8.25 7.68 1g1rA1 ILE 137 HA -0.12 0.12 0.45 -0.75 4.18 3.88 1g1rA1 ILE 137 HB -0.27 -0.01 0.22 -0.04 1.89 1.80 1g1rA1 ILE 137 HG12 -0.00 -0.01 0.03 -0.04 1.49 1.47 1g1rA1 ILE 137 HG13 -0.11 -0.06 0.09 -0.04 1.21 1.09 1g1rA1 ILE 137 HG23 -0.74 0.01 0.02 -0.04 0.93 0.19 1g1rA1 ILE 137 HD13 -0.19 -0.01 -0.02 -0.04 0.88 0.62 1g1rA1 GLY 138 H -0.06 0.75 0.38 -0.55 8.43 8.95 1g1rA1 GLY 138 HA2 -0.04 0.02 0.19 -0.51 4.01 3.67 1g1rA1 GLY 138 HA3 -0.09 0.12 0.86 -0.51 4.01 4.39 1g1rA1 ASN 139 H -0.11 0.27 -0.15 -0.55 8.53 8.00 1g1rA1 ASN 139 HA -0.01 0.11 0.41 -0.75 4.76 4.51 1g1rA1 ASN 139 HB2 -0.12 0.05 -0.45 -0.04 2.88 2.32 1g1rA1 ASN 139 HB3 -0.19 -0.08 0.04 -0.04 2.79 2.52 1g1rA1 ASN 139 HD21 -0.15 -0.03 0.03 -0.04 7.03 6.83 1g1rA1 ASN 139 HD22 -0.13 -0.02 -0.03 -0.04 7.74 7.52 1g1rA1 TYR 140 H -0.38 0.41 0.18 -0.55 8.29 7.96 1g1rA1 TYR 140 HA -0.19 0.14 0.59 -0.75 4.56 4.36 1g1rA1 TYR 140 HB2 -0.13 0.03 -0.20 -0.04 3.06 2.72 1g1rA1 TYR 140 HB3 -0.12 0.02 -0.13 -0.04 2.98 2.71 1g1rA1 TYR 140 HD2 -0.07 0.14 -0.40 -0.04 7.15 6.79 1g1rA1 TYR 140 HE2 -0.04 0.00 -0.11 -0.04 6.85 6.66 1g1rA1 THR 141 H -0.03 0.53 0.28 -0.55 8.28 8.51 1g1rA1 THR 141 HA -0.17 0.21 0.92 -0.75 4.39 4.60 1g1rA1 THR 141 HB -0.09 0.01 0.14 -0.04 4.32 4.34 1g1rA1 THR 141 HG23 -0.11 0.03 -0.11 -0.04 1.22 0.99 1g1rA1 CYS 142 H -0.04 0.17 0.07 -0.55 8.50 8.15 1g1rA1 CYS 142 HA -0.02 0.18 0.94 -0.75 4.58 4.93 1g1rA1 CYS 142 HB2 -0.01 0.16 0.06 -0.04 2.97 3.14 1g1rA1 CYS 142 HB3 -0.05 0.02 -0.26 -0.04 2.97 2.64 1g1rA1 SER 143 H -0.08 0.38 -0.01 -0.55 8.46 8.21 1g1rA1 SER 143 HA -0.05 0.04 0.54 -0.75 4.49 4.26 1g1rA1 SER 143 HB2 -0.10 0.09 0.25 -0.04 3.95 4.15 1g1rA1 SER 143 HB3 -0.06 0.05 0.08 -0.04 3.93 3.97 1g1rA1 CYS 144 H -0.04 0.20 0.22 -0.55 8.50 8.33 1g1rA1 CYS 144 HA -0.21 0.03 0.37 -0.75 4.58 4.02 1g1rA1 CYS 144 HB2 0.08 -0.10 0.07 -0.04 2.97 2.99 1g1rA1 CYS 144 HB3 0.13 0.22 -0.11 -0.04 2.97 3.17 1g1rA1 TYR 145 H -0.24 0.61 0.31 -0.55 8.29 8.43 1g1rA1 TYR 145 HA 0.00 0.04 0.55 -0.75 4.56 4.39 1g1rA1 TYR 145 HB2 -0.45 0.09 0.00 -0.04 3.06 2.66 1g1rA1 TYR 145 HB3 -0.09 0.01 0.04 -0.04 2.98 2.90 1g1rA1 TYR 145 HD2 -0.18 0.00 -0.15 -0.04 7.15 6.78 1g1rA1 TYR 145 HE2 -0.08 0.07 -0.09 -0.04 6.85 6.72 1g1rA1 PRO 146 HA 0.19 -0.02 0.45 -0.51 4.44 4.54 1g1rA1 PRO 146 HB2 0.15 0.03 0.05 -0.04 2.28 2.47 1g1rA1 PRO 146 HB3 0.11 -0.01 0.10 -0.04 2.02 2.18 1g1rA1 PRO 146 HG2 0.10 0.02 0.09 -0.04 2.03 2.20 1g1rA1 PRO 146 HG3 0.11 0.04 0.12 -0.04 2.03 2.26 1g1rA1 PRO 146 HD2 0.18 0.09 0.19 -0.04 3.68 4.10 1g1rA1 PRO 146 HD3 0.22 0.15 0.26 -0.04 3.65 4.24 1g1rA1 GLY 147 H 0.14 0.09 0.18 -0.55 8.43 8.29 1g1rA1 GLY 147 HA2 -0.01 -0.11 0.31 -0.51 4.01 3.69 1g1rA1 GLY 147 HA3 -0.05 0.17 0.58 -0.51 4.01 4.21 1g1rA1 PHE 148 H 0.38 0.28 -0.05 -0.55 8.34 8.39 1g1rA1 PHE 148 HA 0.18 0.18 1.06 -0.75 4.62 5.29 1g1rA1 PHE 148 HB2 0.10 0.16 0.10 -0.04 3.15 3.47 1g1rA1 PHE 148 HB3 0.06 0.03 0.12 -0.04 3.06 3.23 1g1rA1 PHE 148 HD2 0.09 0.13 -0.39 -0.04 7.28 7.06 1g1rA1 PHE 148 HE2 0.06 -0.01 -0.03 -0.04 7.38 7.36 1g1rA1 PHE 148 HZ 0.05 -0.07 -0.03 -0.04 7.32 7.23 1g1rA1 TYR 149 H 0.20 0.66 0.29 -0.55 8.29 8.89 1g1rA1 TYR 149 HA 0.11 0.22 0.68 -0.75 4.56 4.82 1g1rA1 TYR 149 HB2 0.10 -0.15 0.19 -0.04 3.06 3.16 1g1rA1 TYR 149 HB3 0.09 0.09 -0.15 -0.04 2.98 2.98 1g1rA1 TYR 149 HD2 0.10 -0.03 -0.20 -0.04 7.15 6.98 1g1rA1 TYR 149 HE2 -0.08 0.03 -0.25 -0.04 6.85 6.51 1g1rA1 GLY 150 H 0.33 0.16 0.13 -0.55 8.43 8.50 1g1rA1 GLY 150 HA2 0.22 0.12 0.41 -0.51 4.01 4.26 1g1rA1 GLY 150 HA3 -0.08 0.03 0.74 -0.51 4.01 4.19 1g1rA1 PRO 151 HA -0.01 0.12 0.47 -0.51 4.44 4.51 1g1rA1 PRO 151 HB2 -0.04 0.08 0.02 -0.04 2.28 2.30 1g1rA1 PRO 151 HB3 -0.01 0.05 0.14 -0.04 2.02 2.16 1g1rA1 PRO 151 HG2 -0.07 -0.03 0.09 -0.04 2.03 1.98 1g1rA1 PRO 151 HG3 0.00 0.11 0.09 -0.04 2.03 2.18 1g1rA1 PRO 151 HD2 0.03 0.09 0.26 -0.04 3.68 4.01 1g1rA1 PRO 151 HD3 0.08 0.17 0.20 -0.04 3.65 4.06 1g1rA1 GLU 152 H -0.12 0.02 -0.24 -0.55 8.60 7.71 1g1rA1 GLU 152 HA -0.02 0.20 0.79 -0.75 4.29 4.50 1g1rA1 GLU 152 HB2 -0.12 -0.02 -0.05 -0.04 2.09 1.86 1g1rA1 GLU 152 HB3 -0.05 -0.02 0.05 -0.04 1.99 1.92 1g1rA1 GLU 152 HG2 -0.04 -0.03 -0.18 -0.04 2.34 2.04 1g1rA1 GLU 152 HG3 -0.04 0.04 -0.03 -0.04 2.34 2.28 1g1rA1 CYS 153 H -0.07 0.23 -0.70 -0.55 8.50 7.42 1g1rA1 CYS 153 HA 0.01 0.26 0.10 -0.75 4.58 4.20 1g1rA1 CYS 153 HB2 -0.05 0.21 -0.11 -0.04 2.97 2.98 1g1rA1 CYS 153 HB3 0.05 0.09 0.03 -0.04 2.97 3.09 1g1rA1 GLU 154 H -0.36 -0.13 -0.06 -0.55 8.60 7.50 1g1rA1 GLU 154 HA -0.14 0.24 0.55 -0.75 4.29 4.18 1g1rA1 GLU 154 HB2 -0.31 0.04 0.09 -0.04 2.09 1.86 1g1rA1 GLU 154 HB3 -0.25 -0.02 -0.06 -0.04 1.99 1.62 1g1rA1 GLU 154 HG2 -1.76 0.05 -0.15 -0.04 2.34 0.45 1g1rA1 GLU 154 HG3 -0.66 0.04 -0.04 -0.04 2.34 1.64 1g1rA1 TYR 155 H -0.31 0.41 -0.07 -0.55 8.29 7.77 1g1rA1 TYR 155 HA -0.21 0.18 0.88 -0.75 4.56 4.65 1g1rA1 TYR 155 HB2 -1.50 -0.10 -0.20 -0.04 3.06 1.22 1g1rA1 TYR 155 HB3 -1.39 0.04 -0.13 -0.04 2.98 1.46 1g1rA1 TYR 155 HD2 -0.34 0.01 -0.11 -0.04 7.15 6.68 1g1rA1 TYR 155 HE2 -0.07 0.01 -0.02 -0.04 6.85 6.73 1g1rA1 VAL 156 H 0.05 0.18 0.12 -0.55 8.24 8.05 1g1rA1 VAL 156 HA -0.21 0.29 1.13 -0.75 4.13 4.59 1g1rA1 VAL 156 HB -0.07 0.02 0.10 -0.04 2.12 2.12 1g1rA1 VAL 156 HG13 -0.44 0.03 0.05 -0.04 0.97 0.58 1g1rA1 VAL 156 HG23 0.02 -0.01 -0.01 -0.04 0.95 0.92 1g1rA1 ARG 157 H -0.05 0.57 0.06 -0.55 8.46 8.48 1g1rA1 ARG 157 HA 0.10 -0.03 0.27 -0.75 4.34 3.93 1g1rA1 ARG 157 HB2 -0.05 0.09 -0.00 -0.04 1.90 1.90 1g1rA1 ARG 157 HB3 -0.03 -0.12 -0.10 -0.04 1.80 1.51 1g1rA1 ARG 157 HG2 0.20 0.02 -0.31 -0.04 1.67 1.53 1g1rA1 ARG 157 HG3 0.00 -0.03 -0.16 -0.04 1.67 1.44 1g1rA1 ARG 157 HD2 -0.15 0.01 -0.11 -0.04 3.22 2.92 1g1rA1 ARG 157 HD3 -0.33 0.01 -0.11 -0.04 3.22 2.75 1g1rA1 ASP 158 H -0.01 -0.02 0.08 -0.55 8.40 7.89 1g1rA1 ASP 158 HA -0.02 0.31 0.98 -0.75 4.63 5.14 1g1rA1 ASP 158 HB2 -0.01 -0.12 0.17 -0.04 2.71 2.71 1g1rA1 ASP 158 HB3 -0.01 0.02 0.03 -0.04 2.70 2.70 1g1rA1 ASP 159 H -0.02 0.08 0.08 -0.55 8.40 7.98 1g1rA1 ASP 159 HA -0.01 0.23 0.82 -0.75 4.63 4.91 1g1rA1 ASP 160 H -0.02 0.37 -0.20 -0.55 8.40 8.01 1g1rA1 ASP 160 HA -0.01 0.21 0.60 -0.75 4.63 4.67