============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 -9.054 81.573 63.219 -99.200 -91.000 TYR 8 0.840 -12.640 74.855 67.662 -99.200 -91.000 PHE 17 1.000 0.935 81.118 74.265 -99.200 -91.000 PHE 24 1.000 5.044 98.168 82.013 -99.200 -91.000 PHE 27 1.000 6.102 91.292 89.651 -99.200 -91.000 HIS 34 0.900 8.293 107.542 77.338 -99.200 -91.000 TRP 42 1.040 17.712 99.643 70.773 -99.200 -91.000 TRP6 42 1.020 18.129 97.549 71.785 -99.200 -91.000 PHE 44 1.000 9.220 98.577 64.136 -99.200 -91.000 TYR 50 0.840 21.965 94.527 63.486 -99.200 -91.000 HIS 77 0.900 21.678 94.823 84.960 -99.200 -91.000 PHE 78 1.000 12.334 97.576 80.242 -99.200 -91.000 TYR 105 0.840 28.144 98.340 66.686 -99.200 -91.000 PHE 111 1.000 23.629 94.045 76.398 -99.200 -91.000 TRP 129 1.040 14.678 75.700 79.194 -99.200 -91.000 TRP6 129 1.020 16.441 75.594 77.625 -99.200 -91.000 PHE 142 1.000 -8.071 80.915 58.976 -99.200 -91.000 HIS 153 0.900 -3.948 92.258 44.588 -99.200 -91.000 PHE 156 1.000 1.010 96.324 49.428 -99.200 -91.000 TRP 157 1.040 -3.719 94.099 50.570 -99.200 -91.000 TRP6 157 1.020 -3.408 96.387 51.124 -99.200 -91.000 HIS 158 0.900 1.137 87.311 56.247 -99.200 -91.000 HIS 159 0.900 6.518 93.502 54.858 -99.200 -91.000 PHE 229 1.000 7.136 102.305 65.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1g3nG1 LEU 16 HA 0.04 -0.05 0.11 -0.75 4.35 3.70 1g3nG1 LEU 16 HB2 0.02 0.03 0.01 -0.04 1.64 1.65 1g3nG1 LEU 16 HB3 0.03 -0.04 0.12 -0.04 1.64 1.71 1g3nG1 LEU 16 HG 0.02 0.01 0.03 -0.04 1.64 1.66 1g3nG1 LEU 16 HD13 0.01 0.01 0.00 -0.04 0.93 0.91 1g3nG1 LEU 16 HD23 0.03 -0.00 0.01 -0.04 0.89 0.89 1g3nG1 CYS 17 H 0.04 0.22 0.08 -0.55 8.50 8.29 1g3nG1 CYS 17 HA 0.03 0.09 0.42 -0.75 4.58 4.36 1g3nG1 CYS 17 HB2 0.03 0.06 0.14 -0.04 2.97 3.15 1g3nG1 CYS 17 HB3 0.04 -0.08 0.19 -0.04 2.97 3.09 1g3nG1 GLU 18 H 0.07 0.13 -0.01 -0.55 8.60 8.24 1g3nG1 GLU 18 HA 0.04 0.04 0.34 -0.75 4.29 3.96 1g3nG1 GLU 18 HB2 0.20 -0.04 0.11 -0.04 2.09 2.32 1g3nG1 GLU 18 HB3 0.37 0.06 -0.01 -0.04 1.99 2.36 1g3nG1 GLU 18 HG2 0.11 0.00 0.08 -0.04 2.34 2.49 1g3nG1 GLU 18 HG3 0.19 0.08 0.03 -0.04 2.34 2.60 1g3nG1 ASP 19 H 0.14 0.11 -0.16 -0.55 8.40 7.95 1g3nG1 ASP 19 HA 0.08 0.02 0.32 -0.75 4.63 4.30 1g3nG1 ASP 19 HB2 0.09 0.06 0.01 -0.04 2.71 2.83 1g3nG1 ASP 19 HB3 0.12 0.05 0.01 -0.04 2.70 2.84 1g3nG1 ARG 20 H 0.05 0.43 -0.36 -0.55 8.46 8.03 1g3nG1 ARG 20 HA 0.11 0.09 0.69 -0.75 4.34 4.48 1g3nG1 ARG 20 HB2 0.04 0.20 0.16 -0.04 1.90 2.26 1g3nG1 ARG 20 HB3 0.06 -0.05 0.00 -0.04 1.80 1.77 1g3nG1 ARG 20 HG2 0.02 -0.00 -0.03 -0.04 1.67 1.62 1g3nG1 ARG 20 HG3 0.02 -0.01 0.01 -0.04 1.67 1.65 1g3nG1 ARG 20 HD2 0.02 -0.01 0.03 -0.04 3.22 3.21 1g3nG1 ARG 20 HD3 0.09 -0.03 0.15 -0.04 3.22 3.39 1g3nG1 ILE 21 H 0.01 0.48 0.09 -0.55 8.25 8.28 1g3nG1 ILE 21 HA 0.01 0.03 0.45 -0.75 4.18 3.92 1g3nG1 ILE 21 HB -0.04 0.01 0.16 -0.04 1.89 1.98 1g3nG1 ILE 21 HG12 0.01 -0.03 0.05 -0.04 1.49 1.48 1g3nG1 ILE 21 HG13 0.01 0.29 0.18 -0.04 1.21 1.65 1g3nG1 ILE 21 HG23 -0.02 -0.02 -0.00 -0.04 0.93 0.85 1g3nG1 ILE 21 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.78 1g3nG1 PHE 22 H -0.07 0.46 -0.06 -0.55 8.34 8.11 1g3nG1 PHE 22 HA -0.25 -0.03 0.29 -0.75 4.62 3.87 1g3nG1 PHE 22 HB2 -1.19 -0.02 0.02 -0.04 3.15 1.91 1g3nG1 PHE 22 HB3 -0.35 0.13 0.06 -0.04 3.06 2.86 1g3nG1 PHE 22 HD2 -0.11 0.02 -0.07 -0.04 7.28 7.07 1g3nG1 PHE 22 HE2 0.15 0.08 -0.13 -0.04 7.38 7.44 1g3nG1 PHE 22 HZ 0.14 -0.05 -0.14 -0.04 7.32 7.23 1g3nG1 TYR 23 H 0.21 0.45 -0.18 -0.55 8.29 8.21 1g3nG1 TYR 23 HA -0.13 0.02 0.37 -0.75 4.56 4.06 1g3nG1 TYR 23 HB2 0.06 0.03 0.16 -0.04 3.06 3.26 1g3nG1 TYR 23 HB3 0.00 0.12 0.19 -0.04 2.98 3.25 1g3nG1 TYR 23 HD2 -0.00 0.04 0.01 -0.04 7.15 7.15 1g3nG1 TYR 23 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 1g3nG1 ASN 24 H -0.02 0.48 -0.19 -0.55 8.53 8.25 1g3nG1 ASN 24 HA -0.37 0.01 0.50 -0.75 4.76 4.15 1g3nG1 ASN 24 HB2 -0.04 0.09 0.21 -0.04 2.88 3.10 1g3nG1 ASN 24 HB3 -0.07 -0.07 0.04 -0.04 2.79 2.65 1g3nG1 ASN 24 HD21 0.09 -0.07 -0.01 -0.04 7.03 7.00 1g3nG1 ASN 24 HD22 0.04 -0.04 0.02 -0.04 7.74 7.72 1g3nG1 ILE 25 H -0.15 0.77 0.09 -0.55 8.25 8.41 1g3nG1 ILE 25 HA -0.09 -0.04 0.37 -0.75 4.18 3.66 1g3nG1 ILE 25 HB -0.24 0.13 0.07 -0.04 1.89 1.81 1g3nG1 ILE 25 HG12 -0.09 0.52 -0.17 -0.04 1.49 1.70 1g3nG1 ILE 25 HG13 -0.06 -0.09 -0.12 -0.04 1.21 0.91 1g3nG1 ILE 25 HG23 -0.08 -0.04 -0.05 -0.04 0.93 0.72 1g3nG1 ILE 25 HD13 -0.05 -0.03 -0.02 -0.04 0.88 0.74 1g3nG1 LEU 26 H -0.38 0.56 -0.45 -0.55 8.37 7.55 1g3nG1 LEU 26 HA -0.23 -0.13 0.39 -0.75 4.35 3.63 1g3nG1 LEU 26 HB2 -0.39 0.38 0.18 -0.04 1.64 1.76 1g3nG1 LEU 26 HB3 -0.24 -0.05 0.02 -0.04 1.64 1.33 1g3nG1 LEU 26 HG -0.96 0.18 -0.05 -0.04 1.64 0.76 1g3nG1 LEU 26 HD13 -0.23 0.01 -0.01 -0.04 0.93 0.66 1g3nG1 LEU 26 HD23 -0.39 -0.06 -0.02 -0.04 0.89 0.38 1g3nG1 GLU 27 H -0.28 0.42 -0.09 -0.55 8.60 8.10 1g3nG1 GLU 27 HA -0.13 0.03 0.47 -0.75 4.29 3.90 1g3nG1 GLU 27 HB2 -0.17 0.07 0.17 -0.04 2.09 2.12 1g3nG1 GLU 27 HB3 -0.12 -0.06 0.08 -0.04 1.99 1.85 1g3nG1 GLU 27 HG2 -0.25 -0.04 0.05 -0.04 2.34 2.06 1g3nG1 GLU 27 HG3 -0.50 0.19 0.19 -0.04 2.34 2.18 1g3nG1 ILE 28 H -0.08 0.33 -0.11 -0.55 8.25 7.84 1g3nG1 ILE 28 HA -0.00 0.05 0.48 -0.75 4.18 3.95 1g3nG1 ILE 28 HB 0.03 0.06 0.16 -0.04 1.89 2.11 1g3nG1 ILE 28 HG12 -0.04 0.12 0.00 -0.04 1.49 1.53 1g3nG1 ILE 28 HG13 0.02 -0.05 -0.02 -0.04 1.21 1.13 1g3nG1 ILE 28 HG23 0.31 -0.02 -0.12 -0.04 0.93 1.07 1g3nG1 ILE 28 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 1g3nG1 GLU 29 H 0.00 0.58 -0.04 -0.55 8.60 8.60 1g3nG1 GLU 29 HA 0.19 -0.09 0.37 -0.75 4.29 4.00 1g3nG1 GLU 29 HB2 -0.05 0.25 0.21 -0.04 2.09 2.46 1g3nG1 GLU 29 HB3 -0.02 0.09 0.11 -0.04 1.99 2.13 1g3nG1 GLU 29 HG2 0.03 -0.18 0.02 -0.04 2.34 2.17 1g3nG1 GLU 29 HG3 -0.02 0.01 0.00 -0.04 2.34 2.30 1g3nG1 PRO 30 HA -0.01 -0.03 0.45 -0.51 4.44 4.34 1g3nG1 PRO 30 HB2 -0.06 0.03 0.03 -0.04 2.28 2.25 1g3nG1 PRO 30 HB3 -0.03 -0.05 0.14 -0.04 2.02 2.03 1g3nG1 PRO 30 HG2 -0.06 0.14 -0.00 -0.04 2.03 2.06 1g3nG1 PRO 30 HG3 -0.05 0.00 0.06 -0.04 2.03 2.00 1g3nG1 PRO 30 HD2 -0.04 0.22 -0.43 -0.04 3.68 3.39 1g3nG1 PRO 30 HD3 -0.03 0.02 0.10 -0.04 3.65 3.70 1g3nG1 ARG 31 H -0.13 0.71 -0.35 -0.55 8.46 8.14 1g3nG1 ARG 31 HA -0.30 0.02 0.43 -0.75 4.34 3.74 1g3nG1 ARG 31 HB2 -0.33 0.47 0.21 -0.04 1.90 2.21 1g3nG1 ARG 31 HB3 -1.43 -0.06 -0.04 -0.04 1.80 0.23 1g3nG1 ARG 31 HG2 -0.23 -0.07 0.06 -0.04 1.67 1.39 1g3nG1 ARG 31 HG3 -0.33 -0.00 0.12 -0.04 1.67 1.41 1g3nG1 ARG 31 HD2 -0.14 -0.05 0.03 -0.04 3.22 3.02 1g3nG1 ARG 31 HD3 -0.17 -0.03 -0.02 -0.04 3.22 2.96 1g3nG1 PHE 32 H -0.04 0.48 -0.23 -0.55 8.34 8.00 1g3nG1 PHE 32 HA -0.01 0.26 0.91 -0.75 4.62 5.03 1g3nG1 PHE 32 HB2 -0.01 -0.00 0.07 -0.04 3.15 3.17 1g3nG1 PHE 32 HB3 -0.00 -0.03 0.11 -0.04 3.06 3.09 1g3nG1 PHE 32 HD2 -0.01 0.11 -0.03 -0.04 7.28 7.30 1g3nG1 PHE 32 HE2 -0.02 0.06 -0.09 -0.04 7.38 7.29 1g3nG1 PHE 32 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 1g3nG1 LEU 33 H -0.02 0.26 -0.13 -0.55 8.37 7.93 1g3nG1 LEU 33 HA 0.04 0.06 0.37 -0.75 4.35 4.07 1g3nG1 LEU 33 HB2 -0.02 0.23 0.20 -0.04 1.64 2.01 1g3nG1 LEU 33 HB3 -0.01 -0.00 -0.04 -0.04 1.64 1.55 1g3nG1 LEU 33 HG 0.01 0.09 -0.01 -0.04 1.64 1.69 1g3nG1 LEU 33 HD13 0.03 -0.03 -0.40 -0.04 0.93 0.48 1g3nG1 LEU 33 HD23 -0.01 -0.05 0.06 -0.04 0.89 0.85 1g3nG1 THR 34 H 0.04 0.55 0.24 -0.55 8.28 8.56 1g3nG1 THR 34 HA 0.01 0.25 0.78 -0.75 4.39 4.67 1g3nG1 THR 34 HB 0.05 -0.01 -0.01 -0.04 4.32 4.30 1g3nG1 THR 34 HG23 0.06 0.04 -0.14 -0.04 1.22 1.14 1g3nG1 SER 35 H 0.02 0.25 0.04 -0.55 8.46 8.23 1g3nG1 SER 35 HA 0.05 0.09 0.59 -0.75 4.49 4.46 1g3nG1 SER 35 HB2 -0.00 0.23 -0.17 -0.04 3.95 3.96 1g3nG1 SER 35 HB3 -0.03 0.06 -0.04 -0.04 3.93 3.88 1g3nG1 ASP 36 H 0.10 0.30 0.10 -0.55 8.40 8.34 1g3nG1 ASP 36 HA 0.43 0.03 0.32 -0.75 4.63 4.66 1g3nG1 ASP 36 HB2 0.13 0.25 -0.15 -0.04 2.71 2.90 1g3nG1 ASP 36 HB3 0.11 0.01 0.08 -0.04 2.70 2.86 1g3nG1 SER 37 H 0.05 0.11 -0.40 -0.55 8.46 7.68 1g3nG1 SER 37 HA 0.08 0.02 0.25 -0.75 4.49 4.09 1g3nG1 SER 37 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1g3nG1 SER 37 HB3 0.03 -0.01 0.04 -0.04 3.93 3.95 1g3nG1 VAL 38 H -0.13 0.42 -0.49 -0.55 8.24 7.49 1g3nG1 VAL 38 HA -0.07 0.02 0.45 -0.75 4.13 3.78 1g3nG1 VAL 38 HB -0.54 0.05 0.09 -0.04 2.12 1.69 1g3nG1 VAL 38 HG13 -0.23 0.00 -0.16 -0.04 0.97 0.55 1g3nG1 VAL 38 HG23 -0.10 0.01 0.00 -0.04 0.95 0.82 1g3nG1 PHE 39 H -0.55 0.28 -0.09 -0.55 8.34 7.43 1g3nG1 PHE 39 HA 0.01 0.04 0.25 -0.75 4.62 4.17 1g3nG1 PHE 39 HB2 0.03 -0.01 0.21 -0.04 3.15 3.33 1g3nG1 PHE 39 HB3 0.01 -0.02 0.08 -0.04 3.06 3.09 1g3nG1 PHE 39 HD2 0.00 0.17 -0.10 -0.04 7.28 7.32 1g3nG1 PHE 39 HE2 0.07 -0.00 -0.04 -0.04 7.38 7.37 1g3nG1 PHE 39 HZ 0.12 0.07 -0.05 -0.04 7.32 7.42 1g3nG1 GLY 40 H 0.18 0.09 0.09 -0.55 8.43 8.25 1g3nG1 GLY 40 HA2 0.06 0.12 0.38 -0.51 4.01 4.06 1g3nG1 GLY 40 HA3 0.07 -0.01 0.39 -0.51 4.01 3.95 1g3nG1 THR 41 H 0.04 0.16 -0.88 -0.55 8.28 7.05 1g3nG1 THR 41 HA 0.03 0.18 0.96 -0.75 4.39 4.81 1g3nG1 THR 41 HB 0.05 0.01 0.04 -0.04 4.32 4.37 1g3nG1 THR 41 HG23 0.03 -0.03 -0.14 -0.04 1.22 1.04 1g3nG1 PHE 42 H 0.13 0.19 0.22 -0.55 8.34 8.33 1g3nG1 PHE 42 HA -0.04 0.04 0.41 -0.75 4.62 4.28 1g3nG1 PHE 42 HB2 -0.06 -0.05 0.12 -0.04 3.15 3.12 1g3nG1 PHE 42 HB3 -0.11 0.02 0.14 -0.04 3.06 3.07 1g3nG1 PHE 42 HD2 -0.07 0.05 -0.06 -0.04 7.28 7.16 1g3nG1 PHE 42 HE2 -0.04 -0.04 -0.34 -0.04 7.38 6.92 1g3nG1 PHE 42 HZ -0.03 0.07 -0.37 -0.04 7.32 6.95 1g3nG1 GLN 43 H -0.04 0.45 -0.05 -0.55 8.47 8.28 1g3nG1 GLN 43 HA -0.29 0.09 0.67 -0.75 4.36 4.07 1g3nG1 GLN 43 HB2 -0.09 0.12 0.10 -0.04 2.15 2.25 1g3nG1 GLN 43 HB3 -0.09 -0.23 -0.02 -0.04 2.02 1.64 1g3nG1 GLN 43 HG2 -0.20 0.05 -0.15 -0.04 2.40 2.06 1g3nG1 GLN 43 HG3 -0.20 -0.10 -0.07 -0.04 2.39 1.98 1g3nG1 GLN 43 HE21 -0.04 0.35 0.11 -0.04 6.97 7.34 1g3nG1 GLN 43 HE22 0.10 0.33 0.03 -0.04 7.69 8.12 1g3nG1 GLN 44 H -0.03 0.52 -0.05 -0.55 8.47 8.36 1g3nG1 GLN 44 HA -0.02 0.07 0.30 -0.75 4.36 3.95 1g3nG1 GLN 44 HB2 -0.11 0.32 -0.02 -0.04 2.15 2.30 1g3nG1 GLN 44 HB3 -0.06 -0.11 -0.01 -0.04 2.02 1.80 1g3nG1 GLN 44 HG2 -0.03 -0.07 -0.01 -0.04 2.40 2.25 1g3nG1 GLN 44 HG3 -0.06 0.43 -0.19 -0.04 2.39 2.52 1g3nG1 GLN 44 HE21 -0.06 -0.10 -0.02 -0.04 6.97 6.75 1g3nG1 GLN 44 HE22 -0.06 0.15 -0.04 -0.04 7.69 7.70 1g3nG1 SER 45 H -0.09 0.61 0.02 -0.55 8.46 8.46 1g3nG1 SER 45 HA -0.05 0.07 0.50 -0.75 4.49 4.26 1g3nG1 SER 45 HB2 -0.08 0.08 0.12 -0.04 3.95 4.04 1g3nG1 SER 45 HB3 -0.10 0.14 0.07 -0.04 3.93 4.01 1g3nG1 LEU 46 H -0.07 0.13 -0.36 -0.55 8.37 7.52 1g3nG1 LEU 46 HA -0.10 0.13 0.80 -0.75 4.35 4.43 1g3nG1 LEU 46 HB2 -0.08 0.01 -0.09 -0.04 1.64 1.45 1g3nG1 LEU 46 HB3 -0.28 -0.05 -0.05 -0.04 1.64 1.21 1g3nG1 LEU 46 HG -0.28 0.15 -0.16 -0.04 1.64 1.32 1g3nG1 LEU 46 HD13 -0.94 -0.01 -0.09 -0.04 0.93 -0.14 1g3nG1 LEU 46 HD23 -0.47 0.02 -0.24 -0.04 0.89 0.16 1g3nG1 THR 47 H -0.01 0.15 0.17 -0.55 8.28 8.03 1g3nG1 THR 47 HA 0.11 0.24 0.88 -0.75 4.39 4.86 1g3nG1 THR 47 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 1g3nG1 THR 47 HG23 0.02 0.08 -0.17 -0.04 1.22 1.11 1g3nG1 SER 48 H -0.13 0.22 0.17 -0.55 8.46 8.18 1g3nG1 SER 48 HA -1.16 0.11 0.38 -0.75 4.49 3.07 1g3nG1 SER 48 HB2 -0.15 0.04 0.19 -0.04 3.95 4.00 1g3nG1 SER 48 HB3 -0.08 -0.00 0.14 -0.04 3.93 3.94 1g3nG1 HIS 49 H 0.02 0.07 -0.23 -0.55 8.41 7.72 1g3nG1 HIS 49 HA -0.05 0.16 0.53 -0.75 4.63 4.51 1g3nG1 HIS 49 HB2 -0.04 0.02 0.08 -0.04 3.26 3.29 1g3nG1 HIS 49 HB3 -0.03 -0.02 0.05 -0.04 3.20 3.17 1g3nG1 HIS 49 HD2 -0.02 0.03 0.02 -0.04 6.97 6.95 1g3nG1 HIS 49 HE1 -0.01 0.04 -0.03 -0.04 7.75 7.71 1g3nG1 MET 50 H 0.02 0.15 -0.09 -0.55 8.47 8.01 1g3nG1 MET 50 HA 0.04 0.08 0.45 -0.75 4.52 4.34 1g3nG1 MET 50 HB2 0.08 0.03 0.12 -0.04 2.15 2.34 1g3nG1 MET 50 HB3 0.17 0.03 0.12 -0.04 2.03 2.31 1g3nG1 MET 50 HG2 0.08 0.06 0.07 -0.04 2.63 2.81 1g3nG1 MET 50 HG3 0.05 -0.11 0.14 -0.04 2.56 2.61 1g3nG1 MET 50 HE3 0.03 -0.00 0.07 -0.04 2.10 2.15 1g3nG1 ARG 51 H -0.03 0.34 -0.33 -0.55 8.46 7.88 1g3nG1 ARG 51 HA 0.35 0.02 0.49 -0.75 4.34 4.45 1g3nG1 ARG 51 HB2 0.18 -0.05 0.01 -0.04 1.90 2.00 1g3nG1 ARG 51 HB3 -0.33 0.14 0.17 -0.04 1.80 1.74 1g3nG1 ARG 51 HG2 0.09 -0.05 -0.01 -0.04 1.67 1.65 1g3nG1 ARG 51 HG3 0.02 0.15 -0.20 -0.04 1.67 1.59 1g3nG1 ARG 51 HD2 0.13 -0.09 0.03 -0.04 3.22 3.25 1g3nG1 ARG 51 HD3 0.43 -0.02 -0.04 -0.04 3.22 3.54 1g3nG1 LYS 52 H -0.12 0.39 0.04 -0.55 8.42 8.19 1g3nG1 LYS 52 HA -0.01 0.26 0.49 -0.75 4.32 4.30 1g3nG1 LYS 52 HB2 -0.23 0.01 0.24 -0.04 1.87 1.85 1g3nG1 LYS 52 HB3 -0.09 0.00 0.03 -0.04 1.79 1.69 1g3nG1 LYS 52 HG2 -0.01 0.11 0.09 -0.04 1.46 1.61 1g3nG1 LYS 52 HG3 -0.08 0.09 0.18 -0.04 1.46 1.61 1g3nG1 LYS 52 HD2 0.01 -0.10 -0.04 -0.04 1.69 1.52 1g3nG1 LYS 52 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 1g3nG1 LYS 52 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 1g3nG1 LYS 52 HE3 -0.02 -0.06 0.03 -0.04 2.99 2.89 1g3nG1 LEU 53 H -0.18 0.44 -0.28 -0.55 8.37 7.81 1g3nG1 LEU 53 HA -0.07 0.10 0.49 -0.75 4.35 4.12 1g3nG1 LEU 53 HB2 -0.07 0.04 0.22 -0.04 1.64 1.79 1g3nG1 LEU 53 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.54 1g3nG1 LEU 53 HG -0.42 0.05 0.02 -0.04 1.64 1.26 1g3nG1 LEU 53 HD13 0.05 -0.03 -0.01 -0.04 0.93 0.90 1g3nG1 LEU 53 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1g3nG1 LEU 54 H -0.01 0.60 0.04 -0.55 8.37 8.46 1g3nG1 LEU 54 HA 0.05 -0.04 0.32 -0.75 4.35 3.93 1g3nG1 LEU 54 HB2 -0.36 0.02 0.16 -0.04 1.64 1.41 1g3nG1 LEU 54 HB3 -0.30 0.11 0.15 -0.04 1.64 1.55 1g3nG1 LEU 54 HG -0.10 0.03 -0.17 -0.04 1.64 1.37 1g3nG1 LEU 54 HD13 -0.07 -0.02 0.02 -0.04 0.93 0.82 1g3nG1 LEU 54 HD23 -1.19 -0.03 -0.14 -0.04 0.89 -0.51 1g3nG1 GLY 55 H 0.03 0.78 -0.32 -0.55 8.43 8.36 1g3nG1 GLY 55 HA2 0.09 -0.04 0.33 -0.51 4.01 3.87 1g3nG1 GLY 55 HA3 0.08 0.18 0.32 -0.51 4.01 4.09 1g3nG1 THR 56 H 0.11 0.62 -0.04 -0.55 8.28 8.41 1g3nG1 THR 56 HA 0.30 -0.01 0.46 -0.75 4.39 4.38 1g3nG1 THR 56 HB -0.00 -0.09 -0.02 -0.04 4.32 4.17 1g3nG1 THR 56 HG23 0.09 0.03 0.04 -0.04 1.22 1.34 1g3nG1 TRP 57 H 0.31 0.64 -0.15 -0.55 7.97 8.21 1g3nG1 TRP 57 HA 0.07 -0.01 0.40 -0.75 4.62 4.33 1g3nG1 TRP 57 HB2 0.02 -0.04 0.05 -0.04 3.23 3.23 1g3nG1 TRP 57 HB3 0.01 0.16 0.11 -0.04 3.23 3.47 1g3nG1 TRP 57 HD1 0.05 -0.02 0.07 -0.04 7.22 7.28 1g3nG1 TRP 57 HE1 0.08 0.14 0.07 -0.04 10.20 10.45 1g3nG1 TRP 57 HE3 -0.00 0.14 -0.11 -0.04 7.59 7.57 1g3nG1 TRP 57 HZ2 0.10 0.03 -0.36 -0.04 7.44 7.17 1g3nG1 TRP 57 HZ3 0.03 -0.02 -0.21 -0.04 7.13 6.90 1g3nG1 TRP 57 HH2 0.15 -0.06 -0.16 -0.04 7.19 7.08 1g3nG1 MET 58 H 0.23 0.62 -0.23 -0.55 8.47 8.54 1g3nG1 MET 58 HA -0.59 -0.03 0.42 -0.75 4.52 3.56 1g3nG1 MET 58 HB2 0.06 0.24 0.16 -0.04 2.15 2.57 1g3nG1 MET 58 HB3 -0.06 -0.08 -0.03 -0.04 2.03 1.82 1g3nG1 MET 58 HG2 0.15 -0.08 -0.09 -0.04 2.63 2.57 1g3nG1 MET 58 HG3 0.34 0.35 0.04 -0.04 2.56 3.25 1g3nG1 MET 58 HE3 0.02 0.05 -0.12 -0.04 2.10 2.01 1g3nG1 PHE 59 H 0.21 0.56 -0.08 -0.55 8.34 8.48 1g3nG1 PHE 59 HA -0.05 -0.07 0.33 -0.75 4.62 4.08 1g3nG1 PHE 59 HB2 0.06 0.06 0.10 -0.04 3.15 3.33 1g3nG1 PHE 59 HB3 0.19 0.18 0.19 -0.04 3.06 3.58 1g3nG1 PHE 59 HD2 -0.01 0.06 -0.34 -0.04 7.28 6.95 1g3nG1 PHE 59 HE2 -0.11 -0.00 -0.07 -0.04 7.38 7.16 1g3nG1 PHE 59 HZ -0.12 0.01 0.00 -0.04 7.32 7.17 1g3nG1 SER 60 H 0.18 0.65 -0.24 -0.55 8.46 8.51 1g3nG1 SER 60 HA 0.20 -0.02 0.40 -0.75 4.49 4.32 1g3nG1 SER 60 HB2 0.12 0.01 0.14 -0.04 3.95 4.18 1g3nG1 SER 60 HB3 -0.09 0.20 0.28 -0.04 3.93 4.28 1g3nG1 VAL 61 H -0.40 0.50 0.06 -0.55 8.24 7.85 1g3nG1 VAL 61 HA -0.03 -0.07 0.33 -0.75 4.13 3.60 1g3nG1 VAL 61 HB -0.54 0.16 0.11 -0.04 2.12 1.81 1g3nG1 VAL 61 HG13 -0.09 -0.03 -0.11 -0.04 0.97 0.70 1g3nG1 VAL 61 HG23 -1.02 0.04 0.09 -0.04 0.95 0.02 1g3nG1 CYS 62 H -0.18 0.45 -0.70 -0.55 8.50 7.52 1g3nG1 CYS 62 HA -0.08 0.02 0.47 -0.75 4.58 4.24 1g3nG1 CYS 62 HB2 -0.28 0.16 0.17 -0.04 2.97 2.98 1g3nG1 CYS 62 HB3 -0.22 -0.02 -0.03 -0.04 2.97 2.66 1g3nG1 GLN 63 H -0.35 0.36 0.18 -0.55 8.47 8.11 1g3nG1 GLN 63 HA -0.13 0.03 0.37 -0.75 4.36 3.88 1g3nG1 GLN 63 HB2 -0.13 0.05 0.06 -0.04 2.15 2.09 1g3nG1 GLN 63 HB3 -0.12 -0.06 0.14 -0.04 2.02 1.95 1g3nG1 GLN 63 HG2 -1.08 0.18 0.19 -0.04 2.40 1.65 1g3nG1 GLN 63 HG3 -1.02 -0.03 0.06 -0.04 2.39 1.36 1g3nG1 GLN 63 HE21 -0.28 -0.11 0.04 -0.04 6.97 6.58 1g3nG1 GLN 63 HE22 -0.40 0.04 0.06 -0.04 7.69 7.35 1g3nG1 GLU 64 H -0.07 0.42 -0.90 -0.55 8.60 7.50 1g3nG1 GLU 64 HA -0.04 0.05 0.68 -0.75 4.29 4.23 1g3nG1 GLU 64 HB2 -0.03 -0.05 -0.04 -0.04 2.09 1.93 1g3nG1 GLU 64 HB3 -0.07 0.08 -0.10 -0.04 1.99 1.86 1g3nG1 GLU 64 HG2 -0.13 -0.03 -0.07 -0.04 2.34 2.07 1g3nG1 GLU 64 HG3 -0.10 -0.06 -0.06 -0.04 2.34 2.08 1g3nG1 TYR 65 H 0.05 0.51 0.10 -0.55 8.29 8.40 1g3nG1 TYR 65 HA -0.05 -0.06 0.36 -0.75 4.56 4.06 1g3nG1 TYR 65 HB2 -0.09 0.42 0.29 -0.04 3.06 3.65 1g3nG1 TYR 65 HB3 -0.06 -0.09 0.23 -0.04 2.98 3.02 1g3nG1 TYR 65 HD2 -0.07 0.10 0.13 -0.04 7.15 7.28 1g3nG1 TYR 65 HE2 -0.03 -0.04 0.05 -0.04 6.85 6.79 1g3nG1 ASN 66 H -0.00 0.41 -1.43 -0.55 8.53 6.96 1g3nG1 ASN 66 HA -0.01 0.05 0.21 -0.75 4.76 4.25 1g3nG1 ASN 66 HB2 0.02 0.09 0.02 -0.04 2.88 2.97 1g3nG1 ASN 66 HB3 0.00 -0.11 0.13 -0.04 2.79 2.77 1g3nG1 ASN 66 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 1g3nG1 ASN 66 HD22 0.01 -0.02 -0.09 -0.04 7.74 7.60 1g3nG1 LEU 67 H -0.04 0.36 -0.23 -0.55 8.37 7.92 1g3nG1 LEU 67 HA -0.03 0.11 0.89 -0.75 4.35 4.57 1g3nG1 LEU 67 HB2 -0.08 -0.05 -0.12 -0.04 1.64 1.35 1g3nG1 LEU 67 HB3 -0.07 -0.07 -0.07 -0.04 1.64 1.39 1g3nG1 LEU 67 HG -0.01 0.19 -0.40 -0.04 1.64 1.38 1g3nG1 LEU 67 HD13 -0.08 -0.03 -0.07 -0.04 0.93 0.71 1g3nG1 LEU 67 HD23 -0.04 0.01 0.03 -0.04 0.89 0.85 1g3nG1 GLU 68 H -0.03 0.09 0.08 -0.55 8.60 8.19 1g3nG1 GLU 68 HA -0.02 0.16 0.35 -0.75 4.29 4.03 1g3nG1 GLU 68 HB2 -0.03 -0.10 0.02 -0.04 2.09 1.94 1g3nG1 GLU 68 HB3 -0.01 -0.03 0.08 -0.04 1.99 1.98 1g3nG1 GLU 68 HG2 -0.00 0.04 0.07 -0.04 2.34 2.40 1g3nG1 GLU 68 HG3 -0.00 0.05 0.06 -0.04 2.34 2.41 1g3nG1 PRO 69 HA -0.16 0.13 0.42 -0.51 4.44 4.32 1g3nG1 PRO 69 HB2 -0.11 0.01 -0.04 -0.04 2.28 2.11 1g3nG1 PRO 69 HB3 -0.18 0.13 0.04 -0.04 2.02 1.96 1g3nG1 PRO 69 HG2 -0.03 -0.13 0.09 -0.04 2.03 1.93 1g3nG1 PRO 69 HG3 -0.10 0.10 0.04 -0.04 2.03 2.03 1g3nG1 PRO 69 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1g3nG1 PRO 69 HD3 -0.09 0.22 0.16 -0.04 3.65 3.91 1g3nG1 ASN 70 H -0.03 0.15 -0.22 -0.55 8.53 7.88 1g3nG1 ASN 70 HA -0.03 -0.06 0.27 -0.75 4.76 4.18 1g3nG1 ASN 70 HB2 -0.02 0.00 -0.00 -0.04 2.88 2.82 1g3nG1 ASN 70 HB3 -0.02 0.11 -0.13 -0.04 2.79 2.70 1g3nG1 ASN 70 HD21 0.03 0.02 -0.06 -0.04 7.03 6.97 1g3nG1 ASN 70 HD22 0.01 0.08 -0.01 -0.04 7.74 7.77 1g3nG1 VAL 71 H -0.05 0.17 -0.41 -0.55 8.24 7.39 1g3nG1 VAL 71 HA -0.05 0.08 0.23 -0.75 4.13 3.64 1g3nG1 VAL 71 HB -0.08 0.21 -0.06 -0.04 2.12 2.15 1g3nG1 VAL 71 HG13 -0.07 0.00 -0.26 -0.04 0.97 0.60 1g3nG1 VAL 71 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.78 1g3nG1 VAL 72 H -0.10 0.43 -0.21 -0.55 8.24 7.81 1g3nG1 VAL 72 HA -0.07 0.05 0.40 -0.75 4.13 3.76 1g3nG1 VAL 72 HB -0.12 0.03 0.09 -0.04 2.12 2.08 1g3nG1 VAL 72 HG13 -0.05 -0.00 -0.11 -0.04 0.97 0.77 1g3nG1 VAL 72 HG23 -0.26 0.03 0.01 -0.04 0.95 0.69 1g3nG1 ALA 73 H -0.06 0.43 -0.05 -0.55 8.40 8.18 1g3nG1 ALA 73 HA -0.01 0.06 0.34 -0.75 4.34 3.98 1g3nG1 ALA 73 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.38 1g3nG1 LEU 74 H -0.03 0.56 -0.29 -0.55 8.37 8.05 1g3nG1 LEU 74 HA -0.02 0.06 0.52 -0.75 4.35 4.16 1g3nG1 LEU 74 HB2 -0.04 -0.07 0.00 -0.04 1.64 1.50 1g3nG1 LEU 74 HB3 -0.03 0.08 0.07 -0.04 1.64 1.72 1g3nG1 LEU 74 HG -0.02 -0.00 -0.14 -0.04 1.64 1.43 1g3nG1 LEU 74 HD13 -0.04 0.05 0.03 -0.04 0.93 0.92 1g3nG1 LEU 74 HD23 -0.03 0.03 -0.04 -0.04 0.89 0.80 1g3nG1 ALA 75 H -0.03 0.66 0.01 -0.55 8.40 8.49 1g3nG1 ALA 75 HA -0.01 0.06 0.34 -0.75 4.34 3.97 1g3nG1 ALA 75 HB3 -0.03 -0.00 -0.03 -0.04 1.41 1.31 1g3nG1 LEU 76 H 0.01 0.58 -0.39 -0.55 8.37 8.03 1g3nG1 LEU 76 HA 0.05 -0.01 0.39 -0.75 4.35 4.02 1g3nG1 LEU 76 HB2 0.03 0.10 0.02 -0.04 1.64 1.75 1g3nG1 LEU 76 HB3 0.05 -0.02 -0.10 -0.04 1.64 1.54 1g3nG1 LEU 76 HG 0.03 0.07 -0.04 -0.04 1.64 1.66 1g3nG1 LEU 76 HD13 0.06 0.02 -0.28 -0.04 0.93 0.69 1g3nG1 LEU 76 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 1g3nG1 ASN 77 H 0.02 0.33 -0.22 -0.55 8.53 8.11 1g3nG1 ASN 77 HA 0.06 0.02 0.44 -0.75 4.76 4.53 1g3nG1 ASN 77 HB2 0.03 -0.01 0.12 -0.04 2.88 2.98 1g3nG1 ASN 77 HB3 0.02 0.06 0.17 -0.04 2.79 3.00 1g3nG1 ASN 77 HD21 0.20 0.14 0.05 -0.04 7.03 7.37 1g3nG1 ASN 77 HD22 0.09 -0.08 0.02 -0.04 7.74 7.73 1g3nG1 LEU 78 H 0.02 0.63 -0.14 -0.55 8.37 8.33 1g3nG1 LEU 78 HA 0.04 0.10 0.37 -0.75 4.35 4.10 1g3nG1 LEU 78 HB2 0.01 0.08 0.13 -0.04 1.64 1.82 1g3nG1 LEU 78 HB3 0.00 -0.08 -0.04 -0.04 1.64 1.48 1g3nG1 LEU 78 HG 0.00 0.08 -0.01 -0.04 1.64 1.67 1g3nG1 LEU 78 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 1g3nG1 LEU 78 HD23 0.00 0.04 -0.02 -0.04 0.89 0.87 1g3nG1 LEU 79 H 0.04 0.53 -0.20 -0.55 8.37 8.20 1g3nG1 LEU 79 HA 0.07 0.00 0.40 -0.75 4.35 4.07 1g3nG1 LEU 79 HB2 0.05 0.04 0.10 -0.04 1.64 1.78 1g3nG1 LEU 79 HB3 0.08 0.14 0.15 -0.04 1.64 1.97 1g3nG1 LEU 79 HG 0.19 -0.03 -0.34 -0.04 1.64 1.42 1g3nG1 LEU 79 HD13 0.12 -0.02 -0.08 -0.04 0.93 0.91 1g3nG1 LEU 79 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1g3nG1 ASP 80 H 0.09 0.70 -0.08 -0.55 8.40 8.56 1g3nG1 ASP 80 HA 0.13 -0.01 0.57 -0.75 4.63 4.56 1g3nG1 ASP 80 HB2 0.09 0.18 0.10 -0.04 2.71 3.05 1g3nG1 ASP 80 HB3 0.10 -0.11 0.02 -0.04 2.70 2.67 1g3nG1 ARG 81 H 0.06 0.52 -0.27 -0.55 8.46 8.23 1g3nG1 ARG 81 HA 0.03 0.07 0.54 -0.75 4.34 4.22 1g3nG1 ARG 81 HB2 0.05 0.09 0.15 -0.04 1.90 2.15 1g3nG1 ARG 81 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.76 1g3nG1 ARG 81 HG2 0.04 0.03 -0.01 -0.04 1.67 1.69 1g3nG1 ARG 81 HG3 0.07 -0.01 -0.02 -0.04 1.67 1.66 1g3nG1 ARG 81 HD2 0.20 -0.00 -0.01 -0.04 3.22 3.36 1g3nG1 ARG 81 HD3 0.13 -0.07 -0.17 -0.04 3.22 3.07 1g3nG1 LEU 82 H 0.05 0.41 -0.30 -0.55 8.37 7.98 1g3nG1 LEU 82 HA 0.04 0.08 0.46 -0.75 4.35 4.17 1g3nG1 LEU 82 HB2 0.03 0.08 0.11 -0.04 1.64 1.82 1g3nG1 LEU 82 HB3 0.07 0.13 0.21 -0.04 1.64 2.00 1g3nG1 LEU 82 HG 0.06 -0.02 -0.28 -0.04 1.64 1.36 1g3nG1 LEU 82 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.89 1g3nG1 LEU 82 HD23 0.03 -0.03 -0.05 -0.04 0.89 0.81 1g3nG1 LEU 83 H 0.09 0.50 -0.10 -0.55 8.37 8.31 1g3nG1 LEU 83 HA 0.09 0.18 0.44 -0.75 4.35 4.31 1g3nG1 LEU 83 HB2 0.06 0.09 0.06 -0.04 1.64 1.80 1g3nG1 LEU 83 HB3 -0.02 -0.11 0.09 -0.04 1.64 1.55 1g3nG1 LEU 83 HG 0.19 0.32 0.09 -0.04 1.64 2.20 1g3nG1 LEU 83 HD13 0.36 -0.05 -0.06 -0.04 0.93 1.14 1g3nG1 LEU 83 HD23 0.13 -0.02 0.01 -0.04 0.89 0.96 1g3nG1 LEU 84 H 0.04 0.25 -1.12 -0.55 8.37 6.98 1g3nG1 LEU 84 HA -0.08 -0.00 0.55 -0.75 4.35 4.06 1g3nG1 LEU 84 HB2 -0.01 0.13 0.10 -0.04 1.64 1.82 1g3nG1 LEU 84 HB3 -0.04 0.17 0.01 -0.04 1.64 1.74 1g3nG1 LEU 84 HG -0.11 -0.05 0.08 -0.04 1.64 1.51 1g3nG1 LEU 84 HD13 -0.06 -0.04 0.02 -0.04 0.93 0.80 1g3nG1 LEU 84 HD23 -0.04 0.02 0.04 -0.04 0.89 0.87 1g3nG1 ILE 85 H 0.10 0.40 -0.14 -0.55 8.25 8.06 1g3nG1 ILE 85 HA -0.08 0.14 0.85 -0.75 4.18 4.34 1g3nG1 ILE 85 HB 0.02 -0.08 0.12 -0.04 1.89 1.91 1g3nG1 ILE 85 HG12 0.04 0.13 0.09 -0.04 1.49 1.70 1g3nG1 ILE 85 HG13 0.05 -0.08 -0.34 -0.04 1.21 0.81 1g3nG1 ILE 85 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.67 1g3nG1 ILE 85 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 1g3nG1 LYS 86 H 0.19 0.41 0.17 -0.55 8.42 8.63 1g3nG1 LYS 86 HA 0.12 0.16 0.93 -0.75 4.32 4.77 1g3nG1 LYS 86 HB2 0.05 0.03 -0.09 -0.04 1.87 1.82 1g3nG1 LYS 86 HB3 0.05 -0.01 -0.02 -0.04 1.79 1.77 1g3nG1 LYS 86 HG2 0.00 0.08 -0.38 -0.04 1.46 1.12 1g3nG1 LYS 86 HG3 0.02 -0.00 0.04 -0.04 1.46 1.47 1g3nG1 LYS 86 HD2 0.01 0.01 -0.07 -0.04 1.69 1.59 1g3nG1 LYS 86 HD3 0.01 -0.05 -0.14 -0.04 1.68 1.47 1g3nG1 LYS 86 HE2 -0.01 0.07 -0.09 -0.04 2.99 2.92 1g3nG1 LYS 86 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1g3nG1 GLN 87 H -0.10 0.14 0.07 -0.55 8.47 8.04 1g3nG1 GLN 87 HA -0.34 0.13 0.62 -0.75 4.36 4.01 1g3nG1 GLN 87 HB2 -0.21 -0.09 0.17 -0.04 2.15 1.98 1g3nG1 GLN 87 HB3 -0.29 0.04 0.06 -0.04 2.02 1.80 1g3nG1 GLN 87 HG2 -1.29 0.28 0.05 -0.04 2.40 1.40 1g3nG1 GLN 87 HG3 -0.69 -0.07 0.00 -0.04 2.39 1.59 1g3nG1 GLN 87 HE21 -0.20 -0.12 0.02 -0.04 6.97 6.63 1g3nG1 GLN 87 HE22 -0.64 0.43 0.14 -0.04 7.69 7.59 1g3nG1 VAL 88 H -0.12 0.21 0.20 -0.55 8.24 7.97 1g3nG1 VAL 88 HA -0.02 0.12 0.87 -0.75 4.13 4.35 1g3nG1 VAL 88 HB -0.04 -0.03 0.06 -0.04 2.12 2.07 1g3nG1 VAL 88 HG13 0.13 0.03 -0.20 -0.04 0.97 0.90 1g3nG1 VAL 88 HG23 0.06 0.07 -0.19 -0.04 0.95 0.85 1g3nG1 SER 89 H 0.03 0.12 0.08 -0.55 8.46 8.15 1g3nG1 SER 89 HA -0.06 0.18 0.49 -0.75 4.49 4.35 1g3nG1 SER 89 HB2 -0.03 -0.03 0.13 -0.04 3.95 3.98 1g3nG1 SER 89 HB3 0.02 0.14 0.09 -0.04 3.93 4.14 1g3nG1 LYS 90 H -0.06 0.20 0.16 -0.55 8.42 8.17 1g3nG1 LYS 90 HA -0.04 0.11 0.44 -0.75 4.32 4.08 1g3nG1 LYS 90 HB2 -0.05 0.16 0.15 -0.04 1.87 2.09 1g3nG1 LYS 90 HB3 -0.04 -0.06 0.18 -0.04 1.79 1.82 1g3nG1 LYS 90 HG2 -0.01 -0.01 -0.10 -0.04 1.46 1.30 1g3nG1 LYS 90 HG3 0.00 -0.01 0.07 -0.04 1.46 1.48 1g3nG1 LYS 90 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 1g3nG1 LYS 90 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1g3nG1 LYS 90 HE2 -0.02 0.05 0.11 -0.04 2.99 3.09 1g3nG1 LYS 90 HE3 -0.03 -0.01 0.11 -0.04 2.99 3.02 1g3nG1 GLU 91 H -0.09 0.10 -0.01 -0.55 8.60 8.06 1g3nG1 GLU 91 HA -0.10 0.11 0.32 -0.75 4.29 3.87 1g3nG1 GLU 91 HB2 -0.17 0.04 0.11 -0.04 2.09 2.02 1g3nG1 GLU 91 HB3 -0.33 -0.04 0.05 -0.04 1.99 1.63 1g3nG1 GLU 91 HG2 -1.23 -0.00 -0.31 -0.04 2.34 0.76 1g3nG1 GLU 91 HG3 -0.26 0.03 0.08 -0.04 2.34 2.15 1g3nG1 HIS 92 H 0.02 0.11 -0.77 -0.55 8.41 7.22 1g3nG1 HIS 92 HA 0.01 0.18 0.90 -0.75 4.63 4.97 1g3nG1 HIS 92 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.17 1g3nG1 HIS 92 HB3 -0.01 0.00 0.05 -0.04 3.20 3.20 1g3nG1 HIS 92 HD2 -0.01 -0.01 -0.06 -0.04 6.97 6.85 1g3nG1 HIS 92 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 1g3nG1 PHE 93 H 0.19 0.43 -0.13 -0.55 8.34 8.28 1g3nG1 PHE 93 HA 0.04 0.06 0.29 -0.75 4.62 4.25 1g3nG1 PHE 93 HB2 0.02 0.10 0.18 -0.04 3.15 3.41 1g3nG1 PHE 93 HB3 0.00 -0.09 0.16 -0.04 3.06 3.08 1g3nG1 PHE 93 HD2 0.04 -0.01 -0.01 -0.04 7.28 7.26 1g3nG1 PHE 93 HE2 0.08 -0.00 -0.33 -0.04 7.38 7.08 1g3nG1 PHE 93 HZ 0.17 -0.00 -0.07 -0.04 7.32 7.39 1g3nG1 GLN 94 H 0.11 0.20 -0.13 -0.55 8.47 8.10 1g3nG1 GLN 94 HA -0.16 0.05 0.25 -0.75 4.36 3.75 1g3nG1 GLN 94 HB2 -0.15 0.04 0.07 -0.04 2.15 2.08 1g3nG1 GLN 94 HB3 -0.02 -0.01 0.03 -0.04 2.02 1.98 1g3nG1 GLN 94 HG2 -0.11 -0.03 -0.36 -0.04 2.40 1.87 1g3nG1 GLN 94 HG3 -0.66 0.01 -0.04 -0.04 2.39 1.66 1g3nG1 GLN 94 HE21 -0.56 0.05 -0.02 -0.04 6.97 6.40 1g3nG1 GLN 94 HE22 -1.40 0.01 -0.06 -0.04 7.69 6.19 1g3nG1 LYS 95 H -0.03 0.15 -0.21 -0.55 8.42 7.78 1g3nG1 LYS 95 HA -0.81 0.00 0.35 -0.75 4.32 3.10 1g3nG1 LYS 95 HB2 -0.48 0.00 0.05 -0.04 1.87 1.40 1g3nG1 LYS 95 HB3 -0.16 0.12 0.05 -0.04 1.79 1.76 1g3nG1 LYS 95 HG2 -0.38 0.04 -0.25 -0.04 1.46 0.83 1g3nG1 LYS 95 HG3 -1.14 -0.08 -0.03 -0.04 1.46 0.16 1g3nG1 LYS 95 HD2 -0.24 0.12 -0.27 -0.04 1.69 1.25 1g3nG1 LYS 95 HD3 -0.22 -0.06 -0.11 -0.04 1.68 1.25 1g3nG1 LYS 95 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.85 1g3nG1 LYS 95 HE3 -0.27 0.04 -0.06 -0.04 2.99 2.66 1g3nG1 THR 96 H -0.02 0.60 -0.34 -0.55 8.28 7.97 1g3nG1 THR 96 HA -0.05 -0.03 0.48 -0.75 4.39 4.04 1g3nG1 THR 96 HB 0.14 0.35 0.25 -0.04 4.32 5.02 1g3nG1 THR 96 HG23 0.09 -0.02 -0.09 -0.04 1.22 1.16 1g3nG1 GLY 97 H -0.03 0.47 0.01 -0.55 8.43 8.33 1g3nG1 GLY 97 HA2 0.02 0.05 0.41 -0.51 4.01 3.98 1g3nG1 GLY 97 HA3 0.03 0.04 0.26 -0.51 4.01 3.83 1g3nG1 SER 98 H 0.07 0.41 -0.43 -0.55 8.46 7.97 1g3nG1 SER 98 HA 0.22 0.05 0.41 -0.75 4.49 4.41 1g3nG1 SER 98 HB2 -0.09 0.27 0.18 -0.04 3.95 4.27 1g3nG1 SER 98 HB3 0.26 -0.10 -0.06 -0.04 3.93 3.99 1g3nG1 ALA 99 H -0.06 0.61 0.03 -0.55 8.40 8.42 1g3nG1 ALA 99 HA -0.03 -0.06 0.39 -0.75 4.34 3.89 1g3nG1 ALA 99 HB3 -0.07 0.05 0.02 -0.04 1.41 1.37 1g3nG1 CYS 100 H -0.00 0.50 -0.37 -0.55 8.50 8.08 1g3nG1 CYS 100 HA -0.02 0.00 0.35 -0.75 4.58 4.16 1g3nG1 CYS 100 HB2 0.01 0.16 0.11 -0.04 2.97 3.21 1g3nG1 CYS 100 HB3 0.00 0.04 0.11 -0.04 2.97 3.09 1g3nG1 LEU 101 H 0.01 0.38 -0.37 -0.55 8.37 7.84 1g3nG1 LEU 101 HA -0.04 -0.00 0.40 -0.75 4.35 3.95 1g3nG1 LEU 101 HB2 0.00 0.14 0.25 -0.04 1.64 1.99 1g3nG1 LEU 101 HB3 -0.04 -0.05 -0.02 -0.04 1.64 1.49 1g3nG1 LEU 101 HG -0.13 -0.05 -0.06 -0.04 1.64 1.36 1g3nG1 LEU 101 HD13 -0.09 0.02 -0.06 -0.04 0.93 0.76 1g3nG1 LEU 101 HD23 -0.27 0.00 -0.05 -0.04 0.89 0.54 1g3nG1 LEU 102 H -0.01 0.59 -0.07 -0.55 8.37 8.33 1g3nG1 LEU 102 HA -0.03 0.04 0.32 -0.75 4.35 3.92 1g3nG1 LEU 102 HB2 0.00 -0.03 0.03 -0.04 1.64 1.61 1g3nG1 LEU 102 HB3 -0.02 0.08 0.22 -0.04 1.64 1.88 1g3nG1 LEU 102 HG -0.03 0.03 -0.16 -0.04 1.64 1.44 1g3nG1 LEU 102 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1g3nG1 LEU 102 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.78 1g3nG1 VAL 103 H -0.04 0.54 0.02 -0.55 8.24 8.21 1g3nG1 VAL 103 HA -0.04 -0.03 0.29 -0.75 4.13 3.59 1g3nG1 VAL 103 HB -0.05 0.09 0.08 -0.04 2.12 2.20 1g3nG1 VAL 103 HG13 -0.07 0.00 -0.17 -0.04 0.97 0.70 1g3nG1 VAL 103 HG23 -0.10 0.01 0.03 -0.04 0.95 0.85 1g3nG1 ALA 104 H -0.03 0.65 -0.24 -0.55 8.40 8.23 1g3nG1 ALA 104 HA -0.03 0.01 0.27 -0.75 4.34 3.83 1g3nG1 ALA 104 HB3 -0.03 0.00 0.11 -0.04 1.41 1.45 1g3nG1 SER 105 H -0.04 0.70 -0.17 -0.55 8.46 8.40 1g3nG1 SER 105 HA -0.04 -0.07 0.71 -0.75 4.49 4.34 1g3nG1 SER 105 HB2 -0.04 -0.12 0.13 -0.04 3.95 3.87 1g3nG1 SER 105 HB3 -0.06 0.02 0.12 -0.04 3.93 3.98 1g3nG1 LYS 106 H -0.03 0.61 0.00 -0.55 8.42 8.46 1g3nG1 LYS 106 HA -0.01 0.02 0.45 -0.75 4.32 4.03 1g3nG1 LYS 106 HB2 -0.02 0.12 0.09 -0.04 1.87 2.02 1g3nG1 LYS 106 HB3 0.00 -0.05 0.05 -0.04 1.79 1.75 1g3nG1 LYS 106 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.40 1g3nG1 LYS 106 HG3 -0.02 0.08 -0.05 -0.04 1.46 1.43 1g3nG1 LYS 106 HD2 -0.02 -0.02 -0.13 -0.04 1.69 1.47 1g3nG1 LYS 106 HD3 0.00 -0.00 -0.03 -0.04 1.68 1.60 1g3nG1 LYS 106 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.83 1g3nG1 LYS 106 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1g3nG1 LEU 107 H -0.02 0.22 -0.71 -0.55 8.37 7.31 1g3nG1 LEU 107 HA 0.00 0.16 0.86 -0.75 4.35 4.61 1g3nG1 LEU 107 HB2 -0.02 0.13 -0.01 -0.04 1.64 1.71 1g3nG1 LEU 107 HB3 -0.01 -0.09 -0.02 -0.04 1.64 1.48 1g3nG1 LEU 107 HG -0.00 0.02 -0.18 -0.04 1.64 1.44 1g3nG1 LEU 107 HD13 -0.01 -0.03 -0.23 -0.04 0.93 0.62 1g3nG1 LEU 107 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 1g3nG1 ARG 108 H -0.02 0.10 -0.05 -0.55 8.46 7.93 1g3nG1 ARG 108 HA -0.01 0.24 0.99 -0.75 4.34 4.80 1g3nG1 ARG 108 HB2 -0.03 0.04 -0.00 -0.04 1.90 1.86 1g3nG1 ARG 108 HB3 -0.02 -0.18 0.01 -0.04 1.80 1.57 1g3nG1 ARG 108 HG2 -0.03 0.10 -0.36 -0.04 1.67 1.34 1g3nG1 ARG 108 HG3 -0.03 -0.13 -0.20 -0.04 1.67 1.26 1g3nG1 ARG 108 HD2 -0.02 -0.13 0.02 -0.04 3.22 3.05 1g3nG1 ARG 108 HD3 -0.02 0.54 -0.01 -0.04 3.22 3.70 1g3nG1 SER 109 H -0.02 0.61 0.26 -0.55 8.46 8.76 1g3nG1 SER 109 HA -0.02 0.15 1.09 -0.75 4.49 4.97 1g3nG1 SER 109 HB2 -0.02 -0.08 0.05 -0.04 3.95 3.86 1g3nG1 SER 109 HB3 -0.03 -0.08 0.04 -0.04 3.93 3.82 1g3nG1 LEU 110 H -0.01 0.12 0.17 -0.55 8.37 8.11 1g3nG1 LEU 110 HA -0.01 0.12 0.45 -0.75 4.35 4.16 1g3nG1 LEU 110 HB2 -0.01 -0.00 0.07 -0.04 1.64 1.66 1g3nG1 LEU 110 HB3 -0.01 0.01 0.10 -0.04 1.64 1.70 1g3nG1 LEU 110 HG -0.01 0.05 0.03 -0.04 1.64 1.66 1g3nG1 LEU 110 HD13 -0.01 -0.03 0.13 -0.04 0.93 0.98 1g3nG1 LEU 110 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.87 1g3nG1 THR 111 H -0.01 -0.08 -0.21 -0.55 8.28 7.43 1g3nG1 THR 111 HA -0.01 0.19 0.64 -0.75 4.39 4.46 1g3nG1 THR 111 HB -0.01 0.04 0.10 -0.04 4.32 4.41 1g3nG1 THR 111 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 1g3nG1 PRO 112 HA -0.04 -0.09 0.33 -0.51 4.44 4.14 1g3nG1 PRO 112 HB2 -0.02 0.00 -0.09 -0.04 2.28 2.13 1g3nG1 PRO 112 HB3 -0.02 0.13 -0.10 -0.04 2.02 1.99 1g3nG1 PRO 112 HG2 -0.01 -0.07 0.04 -0.04 2.03 1.94 1g3nG1 PRO 112 HG3 -0.01 0.03 0.02 -0.04 2.03 2.04 1g3nG1 PRO 112 HD2 -0.01 0.33 -0.05 -0.04 3.68 3.90 1g3nG1 PRO 112 HD3 -0.01 0.43 -0.24 -0.04 3.65 3.79 1g3nG1 ILE 113 H -0.07 0.04 0.17 -0.55 8.25 7.85 1g3nG1 ILE 113 HA -0.11 0.06 0.42 -0.75 4.18 3.80 1g3nG1 ILE 113 HB -0.16 0.09 0.10 -0.04 1.89 1.88 1g3nG1 ILE 113 HG12 -0.25 0.03 -0.09 -0.04 1.49 1.15 1g3nG1 ILE 113 HG13 -0.42 -0.02 0.09 -0.04 1.21 0.82 1g3nG1 ILE 113 HG23 -0.10 -0.02 -0.14 -0.04 0.93 0.64 1g3nG1 ILE 113 HD13 -0.53 0.01 -0.08 -0.04 0.88 0.24 1g3nG1 SER 114 H -0.12 0.08 0.15 -0.55 8.46 8.02 1g3nG1 SER 114 HA -0.03 0.25 0.64 -0.75 4.49 4.59 1g3nG1 SER 114 HB2 -0.01 -0.11 0.11 -0.04 3.95 3.89 1g3nG1 SER 114 HB3 -0.03 0.19 0.09 -0.04 3.93 4.13 1g3nG1 THR 115 H 0.00 0.21 0.15 -0.55 8.28 8.09 1g3nG1 THR 115 HA 0.05 0.15 0.41 -0.75 4.39 4.24 1g3nG1 THR 115 HB 0.07 0.00 0.05 -0.04 4.32 4.40 1g3nG1 THR 115 HG23 0.03 0.04 0.06 -0.04 1.22 1.31 1g3nG1 SER 116 H 0.03 0.14 0.01 -0.55 8.46 8.10 1g3nG1 SER 116 HA 0.05 0.04 0.33 -0.75 4.49 4.15 1g3nG1 SER 116 HB2 0.05 0.09 -0.04 -0.04 3.95 4.01 1g3nG1 SER 116 HB3 0.03 0.02 0.10 -0.04 3.93 4.04 1g3nG1 SER 117 H -0.01 0.00 -0.44 -0.55 8.46 7.47 1g3nG1 SER 117 HA 0.04 0.05 0.41 -0.75 4.49 4.24 1g3nG1 SER 117 HB2 -0.09 -0.04 0.10 -0.04 3.95 3.88 1g3nG1 SER 117 HB3 -0.18 0.13 0.10 -0.04 3.93 3.93 1g3nG1 LEU 118 H 0.00 0.52 -0.21 -0.55 8.37 8.14 1g3nG1 LEU 118 HA 0.09 0.05 0.42 -0.75 4.35 4.16 1g3nG1 LEU 118 HB2 0.13 0.11 0.23 -0.04 1.64 2.07 1g3nG1 LEU 118 HB3 0.28 -0.07 -0.08 -0.04 1.64 1.73 1g3nG1 LEU 118 HG -0.05 0.08 -0.08 -0.04 1.64 1.55 1g3nG1 LEU 118 HD13 0.06 -0.04 -0.13 -0.04 0.93 0.78 1g3nG1 LEU 118 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1g3nG1 CYS 119 H 0.10 0.54 0.04 -0.55 8.50 8.63 1g3nG1 CYS 119 HA -0.54 -0.01 0.26 -0.75 4.58 3.53 1g3nG1 CYS 119 HB2 0.00 0.03 0.03 -0.04 2.97 2.99 1g3nG1 CYS 119 HB3 -0.16 0.06 -0.02 -0.04 2.97 2.81 1g3nG1 TYR 120 H 0.16 0.40 -0.72 -0.55 8.29 7.58 1g3nG1 TYR 120 HA -0.01 -0.01 0.41 -0.75 4.56 4.20 1g3nG1 TYR 120 HB2 0.03 0.02 0.10 -0.04 3.06 3.18 1g3nG1 TYR 120 HB3 0.09 0.26 0.24 -0.04 2.98 3.54 1g3nG1 TYR 120 HD2 0.08 0.02 -0.11 -0.04 7.15 7.10 1g3nG1 TYR 120 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 1g3nG1 ALA 121 H 0.46 0.50 0.17 -0.55 8.40 8.98 1g3nG1 ALA 121 HA 0.40 -0.01 0.38 -0.75 4.34 4.35 1g3nG1 ALA 121 HB3 0.46 0.01 0.16 -0.04 1.41 2.00 1g3nG1 ALA 122 H 0.09 0.23 -1.42 -0.55 8.40 6.75 1g3nG1 ALA 122 HA -0.02 0.10 0.61 -0.75 4.34 4.28 1g3nG1 ALA 122 HB3 -0.19 0.01 0.00 -0.04 1.41 1.19 1g3nG1 ALA 123 H -0.07 0.33 -0.29 -0.55 8.40 7.82 1g3nG1 ALA 123 HA -0.17 0.02 0.33 -0.75 4.34 3.77 1g3nG1 ALA 123 HB3 -0.11 0.02 0.04 -0.04 1.41 1.33 1g3nG1 ASP 124 H -0.24 0.45 -0.28 -0.55 8.40 7.78 1g3nG1 ASP 124 HA -0.26 0.10 0.25 -0.75 4.63 3.96 1g3nG1 ASP 124 HB2 -0.19 -0.06 -0.13 -0.04 2.71 2.29 1g3nG1 ASP 124 HB3 -0.14 0.17 -0.11 -0.04 2.70 2.59 1g3nG1 SER 125 H -0.24 0.69 -0.48 -0.55 8.46 7.89 1g3nG1 SER 125 HA -0.07 0.04 0.35 -0.75 4.49 4.05 1g3nG1 SER 125 HB2 0.02 -0.09 0.06 -0.04 3.95 3.90 1g3nG1 SER 125 HB3 -0.08 0.03 0.11 -0.04 3.93 3.95 1g3nG1 PHE 126 H -0.72 0.13 -0.27 -0.55 8.34 6.93 1g3nG1 PHE 126 HA 0.02 0.20 0.95 -0.75 4.62 5.03 1g3nG1 PHE 126 HB2 0.03 -0.07 0.02 -0.04 3.15 3.09 1g3nG1 PHE 126 HB3 0.05 0.06 -0.11 -0.04 3.06 3.02 1g3nG1 PHE 126 HD2 0.01 0.07 -0.23 -0.04 7.28 7.10 1g3nG1 PHE 126 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.21 1g3nG1 PHE 126 HZ 0.14 0.03 -0.18 -0.04 7.32 7.26 1g3nG1 SER 127 H 0.18 0.11 0.12 -0.55 8.46 8.32 1g3nG1 SER 127 HA 0.04 0.20 0.52 -0.75 4.49 4.50 1g3nG1 SER 127 HB2 0.05 0.18 0.12 -0.04 3.95 4.26 1g3nG1 SER 127 HB3 0.09 -0.07 0.13 -0.04 3.93 4.04 1g3nG1 ARG 128 H 0.06 0.22 0.16 -0.55 8.46 8.35 1g3nG1 ARG 128 HA 0.12 0.10 0.38 -0.75 4.34 4.18 1g3nG1 ARG 128 HB2 0.05 0.04 0.10 -0.04 1.90 2.05 1g3nG1 ARG 128 HB3 0.04 0.01 0.17 -0.04 1.80 1.98 1g3nG1 ARG 128 HG2 0.04 0.03 -0.26 -0.04 1.67 1.44 1g3nG1 ARG 128 HG3 0.05 -0.04 -0.02 -0.04 1.67 1.62 1g3nG1 ARG 128 HD2 0.03 0.05 0.01 -0.04 3.22 3.27 1g3nG1 ARG 128 HD3 0.03 0.06 -0.01 -0.04 3.22 3.25 1g3nG1 GLN 129 H 0.05 0.12 -0.08 -0.55 8.47 8.01 1g3nG1 GLN 129 HA 0.03 0.12 0.40 -0.75 4.36 4.15 1g3nG1 GLN 129 HB2 0.04 -0.05 0.10 -0.04 2.15 2.20 1g3nG1 GLN 129 HB3 0.02 0.08 -0.07 -0.04 2.02 2.01 1g3nG1 GLN 129 HG2 0.03 -0.02 0.05 -0.04 2.40 2.41 1g3nG1 GLN 129 HG3 0.02 0.07 0.02 -0.04 2.39 2.46 1g3nG1 GLN 129 HE21 0.02 0.05 -0.01 -0.04 6.97 6.99 1g3nG1 GLN 129 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 1g3nG1 GLU 130 H 0.07 0.03 -0.27 -0.55 8.60 7.88 1g3nG1 GLU 130 HA -0.00 0.06 0.34 -0.75 4.29 3.93 1g3nG1 GLU 130 HB2 0.15 0.13 0.08 -0.04 2.09 2.41 1g3nG1 GLU 130 HB3 0.02 0.06 0.00 -0.04 1.99 2.03 1g3nG1 GLU 130 HG2 0.02 0.08 0.04 -0.04 2.34 2.44 1g3nG1 GLU 130 HG3 0.05 -0.10 0.06 -0.04 2.34 2.31 1g3nG1 LEU 131 H 0.13 0.44 -0.30 -0.55 8.37 8.09 1g3nG1 LEU 131 HA -0.17 0.10 0.53 -0.75 4.35 4.05 1g3nG1 LEU 131 HB2 0.33 0.02 0.01 -0.04 1.64 1.97 1g3nG1 LEU 131 HB3 0.16 0.07 0.11 -0.04 1.64 1.93 1g3nG1 LEU 131 HG 0.03 -0.01 -0.23 -0.04 1.64 1.39 1g3nG1 LEU 131 HD13 -0.13 -0.01 -0.01 -0.04 0.93 0.74 1g3nG1 LEU 131 HD23 0.25 -0.01 -0.06 -0.04 0.89 1.03 1g3nG1 ILE 132 H 0.03 0.47 -0.12 -0.55 8.25 8.09 1g3nG1 ILE 132 HA -0.01 0.03 0.48 -0.75 4.18 3.93 1g3nG1 ILE 132 HB 0.02 0.17 0.26 -0.04 1.89 2.30 1g3nG1 ILE 132 HG12 0.02 -0.03 0.06 -0.04 1.49 1.50 1g3nG1 ILE 132 HG13 0.04 0.14 0.12 -0.04 1.21 1.47 1g3nG1 ILE 132 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 1g3nG1 ILE 132 HD13 0.02 -0.03 -0.02 -0.04 0.88 0.81 1g3nG1 ASP 133 H -0.02 0.51 -0.08 -0.55 8.40 8.26 1g3nG1 ASP 133 HA -0.02 0.06 0.51 -0.75 4.63 4.42 1g3nG1 ASP 133 HB2 -0.04 0.07 0.05 -0.04 2.71 2.75 1g3nG1 ASP 133 HB3 -0.03 0.00 0.04 -0.04 2.70 2.67 1g3nG1 GLN 134 H -0.07 0.30 -0.52 -0.55 8.47 7.63 1g3nG1 GLN 134 HA -0.09 0.08 0.61 -0.75 4.36 4.21 1g3nG1 GLN 134 HB2 -0.13 0.16 0.19 -0.04 2.15 2.33 1g3nG1 GLN 134 HB3 -0.11 -0.03 0.01 -0.04 2.02 1.85 1g3nG1 GLN 134 HG2 -0.15 0.08 0.01 -0.04 2.40 2.30 1g3nG1 GLN 134 HG3 -0.20 -0.06 -0.08 -0.04 2.39 2.01 1g3nG1 GLN 134 HE21 -0.12 0.02 -0.03 -0.04 6.97 6.80 1g3nG1 GLN 134 HE22 -0.15 -0.01 -0.08 -0.04 7.69 7.40 1g3nG1 GLU 135 H -0.07 0.31 -0.17 -0.55 8.60 8.13 1g3nG1 GLU 135 HA -0.10 0.07 0.48 -0.75 4.29 3.98 1g3nG1 GLU 135 HB2 -0.06 0.04 0.18 -0.04 2.09 2.21 1g3nG1 GLU 135 HB3 -0.07 0.11 0.16 -0.04 1.99 2.16 1g3nG1 GLU 135 HG2 -0.15 -0.01 -0.08 -0.04 2.34 2.06 1g3nG1 GLU 135 HG3 -0.09 -0.00 0.06 -0.04 2.34 2.27 1g3nG1 LYS 136 H -0.07 0.48 -0.08 -0.55 8.42 8.20 1g3nG1 LYS 136 HA -0.13 0.05 0.39 -0.75 4.32 3.87 1g3nG1 LYS 136 HB2 -0.02 0.02 0.12 -0.04 1.87 1.94 1g3nG1 LYS 136 HB3 -0.03 0.07 0.11 -0.04 1.79 1.90 1g3nG1 LYS 136 HG2 0.00 0.02 -0.19 -0.04 1.46 1.25 1g3nG1 LYS 136 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 1g3nG1 LYS 136 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1g3nG1 LYS 136 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 1g3nG1 LYS 136 HE2 0.07 0.01 -0.00 -0.04 2.99 3.02 1g3nG1 LYS 136 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 1g3nG1 GLU 137 H -0.07 0.24 -0.54 -0.55 8.60 7.68 1g3nG1 GLU 137 HA -0.04 0.02 0.37 -0.75 4.29 3.88 1g3nG1 GLU 137 HB2 -0.06 0.27 0.34 -0.04 2.09 2.59 1g3nG1 GLU 137 HB3 -0.06 0.06 0.07 -0.04 1.99 2.02 1g3nG1 GLU 137 HG2 -0.04 -0.03 0.04 -0.04 2.34 2.28 1g3nG1 GLU 137 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.22 1g3nG1 LEU 138 H -0.10 0.74 -0.09 -0.55 8.37 8.37 1g3nG1 LEU 138 HA -0.06 0.02 0.36 -0.75 4.35 3.91 1g3nG1 LEU 138 HB2 -0.07 -0.00 0.10 -0.04 1.64 1.62 1g3nG1 LEU 138 HB3 -0.12 0.05 0.18 -0.04 1.64 1.71 1g3nG1 LEU 138 HG -0.11 0.00 -0.33 -0.04 1.64 1.16 1g3nG1 LEU 138 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 1g3nG1 LEU 138 HD23 -0.06 -0.02 -0.18 -0.04 0.89 0.58 1g3nG1 LEU 139 H -0.26 0.60 -0.25 -0.55 8.37 7.92 1g3nG1 LEU 139 HA -0.42 0.01 0.30 -0.75 4.35 3.48 1g3nG1 LEU 139 HB2 -0.67 0.11 0.10 -0.04 1.64 1.13 1g3nG1 LEU 139 HB3 -1.84 -0.08 0.02 -0.04 1.64 -0.30 1g3nG1 LEU 139 HG -0.41 0.33 0.06 -0.04 1.64 1.58 1g3nG1 LEU 139 HD13 -0.90 -0.03 -0.06 -0.04 0.93 -0.11 1g3nG1 LEU 139 HD23 -0.49 -0.02 -0.06 -0.04 0.89 0.28 1g3nG1 GLU 140 H -0.16 0.44 -0.31 -0.55 8.60 8.02 1g3nG1 GLU 140 HA 0.05 0.00 0.50 -0.75 4.29 4.09 1g3nG1 GLU 140 HB2 -0.02 0.10 0.19 -0.04 2.09 2.32 1g3nG1 GLU 140 HB3 0.04 -0.05 0.01 -0.04 1.99 1.96 1g3nG1 GLU 140 HG2 0.14 -0.08 0.01 -0.04 2.34 2.36 1g3nG1 GLU 140 HG3 -0.00 0.41 0.09 -0.04 2.34 2.80 1g3nG1 LYS 141 H -0.04 0.57 0.03 -0.55 8.42 8.43 1g3nG1 LYS 141 HA 0.01 0.03 0.44 -0.75 4.32 4.05 1g3nG1 LYS 141 HB2 -0.01 0.05 0.08 -0.04 1.87 1.95 1g3nG1 LYS 141 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1g3nG1 LYS 141 HG2 -0.01 0.07 0.08 -0.04 1.46 1.56 1g3nG1 LYS 141 HG3 -0.00 -0.06 -0.03 -0.04 1.46 1.32 1g3nG1 LYS 141 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 1g3nG1 LYS 141 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 1g3nG1 LYS 141 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.91 1g3nG1 LYS 141 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1g3nG1 LEU 142 H -0.05 0.40 -0.30 -0.55 8.37 7.88 1g3nG1 LEU 142 HA 0.01 0.20 0.71 -0.75 4.35 4.53 1g3nG1 LEU 142 HB2 -0.05 0.00 -0.06 -0.04 1.64 1.49 1g3nG1 LEU 142 HB3 0.01 0.04 0.01 -0.04 1.64 1.67 1g3nG1 LEU 142 HG -0.01 -0.02 -0.06 -0.04 1.64 1.50 1g3nG1 LEU 142 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 1g3nG1 LEU 142 HD23 0.02 0.02 -0.17 -0.04 0.89 0.72 1g3nG1 ALA 143 H 0.03 0.23 -0.53 -0.55 8.40 7.59 1g3nG1 ALA 143 HA 0.26 0.02 0.36 -0.75 4.34 4.23 1g3nG1 ALA 143 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 1g3nG1 TRP 144 H -0.10 0.65 0.03 -0.55 7.97 8.00 1g3nG1 TRP 144 HA 0.01 -0.05 0.23 -0.75 4.62 4.06 1g3nG1 TRP 144 HB2 0.01 0.17 -0.19 -0.04 3.23 3.18 1g3nG1 TRP 144 HB3 0.01 -0.07 0.16 -0.04 3.23 3.29 1g3nG1 TRP 144 HD1 0.01 -0.02 -0.24 -0.04 7.22 6.92 1g3nG1 TRP 144 HE1 0.00 -0.01 -0.11 -0.04 10.20 10.04 1g3nG1 TRP 144 HE3 0.00 0.01 0.01 -0.04 7.59 7.58 1g3nG1 TRP 144 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 1g3nG1 TRP 144 HZ3 0.00 -0.01 -0.02 -0.04 7.13 7.06 1g3nG1 TRP 144 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 1g3nG1 ARG 145 H 0.11 0.40 -0.88 -0.55 8.46 7.54 1g3nG1 ARG 145 HA 0.12 -0.00 0.61 -0.75 4.34 4.32 1g3nG1 ARG 145 HB2 0.10 0.09 0.10 -0.04 1.90 2.15 1g3nG1 ARG 145 HB3 0.08 0.10 0.21 -0.04 1.80 2.15 1g3nG1 ARG 145 HG2 0.17 0.04 -0.01 -0.04 1.67 1.82 1g3nG1 ARG 145 HG3 0.12 -0.08 0.05 -0.04 1.67 1.71 1g3nG1 ARG 145 HD2 0.05 0.03 0.05 -0.04 3.22 3.31 1g3nG1 ARG 145 HD3 0.05 0.04 0.04 -0.04 3.22 3.31 1g3nG1 THR 146 H 0.09 0.29 -0.09 -0.55 8.28 8.02 1g3nG1 THR 146 HA 0.03 0.25 0.71 -0.75 4.39 4.63 1g3nG1 THR 146 HB -0.01 -0.03 -0.06 -0.04 4.32 4.17 1g3nG1 THR 146 HG23 -0.07 -0.03 -0.28 -0.04 1.22 0.80 1g3nG1 GLU 147 H 0.05 0.06 -0.06 -0.55 8.60 8.11 1g3nG1 GLU 147 HA -0.05 0.15 0.78 -0.75 4.29 4.43 1g3nG1 GLU 147 HB2 0.00 -0.02 0.05 -0.04 2.09 2.08 1g3nG1 GLU 147 HB3 -0.07 -0.00 -0.12 -0.04 1.99 1.75 1g3nG1 GLU 147 HG2 -0.00 -0.01 -0.09 -0.04 2.34 2.20 1g3nG1 GLU 147 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.25 1g3nG1 ALA 148 H -0.20 0.25 0.12 -0.55 8.40 8.03 1g3nG1 ALA 148 HA -1.42 0.14 0.59 -0.75 4.34 2.89 1g3nG1 ALA 148 HB3 -0.30 0.05 -0.18 -0.04 1.41 0.93 1g3nG1 VAL 149 H -1.23 0.20 0.06 -0.55 8.24 6.72 1g3nG1 VAL 149 HA -0.19 0.03 0.53 -0.75 4.13 3.75 1g3nG1 VAL 149 HB -0.10 0.03 0.12 -0.04 2.12 2.12 1g3nG1 VAL 149 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1g3nG1 VAL 149 HG23 -0.12 0.03 0.02 -0.04 0.95 0.84 1g3nG1 LEU 150 H -0.08 0.08 0.13 -0.55 8.37 7.96 1g3nG1 LEU 150 HA -0.04 0.35 0.81 -0.75 4.35 4.71 1g3nG1 LEU 150 HB2 -0.04 -0.14 0.03 -0.04 1.64 1.46 1g3nG1 LEU 150 HB3 -0.03 -0.12 0.07 -0.04 1.64 1.51 1g3nG1 LEU 150 HG -0.10 0.22 -0.24 -0.04 1.64 1.48 1g3nG1 LEU 150 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1g3nG1 LEU 150 HD23 -0.05 0.08 -0.25 -0.04 0.89 0.63 1g3nG1 ALA 151 H -0.01 0.27 0.09 -0.55 8.40 8.21 1g3nG1 ALA 151 HA 0.02 0.18 0.56 -0.75 4.34 4.34 1g3nG1 ALA 151 HB3 0.00 0.03 -0.01 -0.04 1.41 1.40 1g3nG1 THR 152 H -0.02 0.14 -0.06 -0.55 8.28 7.80 1g3nG1 THR 152 HA -0.05 0.08 0.36 -0.75 4.39 4.02 1g3nG1 THR 152 HB -0.01 0.02 -0.02 -0.04 4.32 4.27 1g3nG1 THR 152 HG23 -0.05 0.01 -0.04 -0.04 1.22 1.10 1g3nG1 ASP 153 H 0.00 0.01 -0.65 -0.55 8.40 7.22 1g3nG1 ASP 153 HA 0.06 0.11 0.40 -0.75 4.63 4.44 1g3nG1 ASP 153 HB2 -0.01 0.06 0.06 -0.04 2.71 2.79 1g3nG1 ASP 153 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 1g3nG1 VAL 154 H 0.05 0.44 -0.56 -0.55 8.24 7.62 1g3nG1 VAL 154 HA 0.18 0.18 0.86 -0.75 4.13 4.59 1g3nG1 VAL 154 HB 0.11 0.11 -0.02 -0.04 2.12 2.28 1g3nG1 VAL 154 HG13 0.36 -0.03 -0.12 -0.04 0.97 1.14 1g3nG1 VAL 154 HG23 0.08 0.04 -0.19 -0.04 0.95 0.84 1g3nG1 THR 155 H 0.02 0.32 -0.03 -0.55 8.28 8.04 1g3nG1 THR 155 HA 0.01 0.03 0.26 -0.75 4.39 3.93 1g3nG1 THR 155 HB -0.19 0.01 0.03 -0.04 4.32 4.13 1g3nG1 THR 155 HG23 -0.07 0.07 0.02 -0.04 1.22 1.20 1g3nG1 SER 156 H 0.17 0.17 -0.34 -0.55 8.46 7.92 1g3nG1 SER 156 HA 0.39 0.08 0.37 -0.75 4.49 4.58 1g3nG1 SER 156 HB2 0.49 0.03 0.06 -0.04 3.95 4.49 1g3nG1 SER 156 HB3 0.23 -0.07 0.08 -0.04 3.93 4.12 1g3nG1 PHE 157 H 0.26 0.15 -0.06 -0.55 8.34 8.14 1g3nG1 PHE 157 HA -0.00 0.02 0.28 -0.75 4.62 4.16 1g3nG1 PHE 157 HB2 0.03 -0.02 0.10 -0.04 3.15 3.22 1g3nG1 PHE 157 HB3 0.02 0.12 0.09 -0.04 3.06 3.24 1g3nG1 PHE 157 HD2 -0.29 -0.01 -0.10 -0.04 7.28 6.84 1g3nG1 PHE 157 HE2 -0.97 -0.03 -0.13 -0.04 7.38 6.21 1g3nG1 PHE 157 HZ -0.28 0.04 -0.06 -0.04 7.32 6.98 1g3nG1 LEU 158 H 0.06 0.37 -0.45 -0.55 8.37 7.81 1g3nG1 LEU 158 HA -0.44 0.06 0.50 -0.75 4.35 3.71 1g3nG1 LEU 158 HB2 -0.01 0.07 0.05 -0.04 1.64 1.71 1g3nG1 LEU 158 HB3 -0.07 -0.03 -0.06 -0.04 1.64 1.43 1g3nG1 LEU 158 HG 0.16 0.06 -0.10 -0.04 1.64 1.72 1g3nG1 LEU 158 HD13 0.08 -0.01 -0.17 -0.04 0.93 0.78 1g3nG1 LEU 158 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.75 1g3nG1 LEU 159 H -0.02 0.86 0.17 -0.55 8.37 8.83 1g3nG1 LEU 159 HA -0.03 -0.08 0.37 -0.75 4.35 3.85 1g3nG1 LEU 159 HB2 0.05 0.44 0.24 -0.04 1.64 2.33 1g3nG1 LEU 159 HB3 0.11 0.01 0.07 -0.04 1.64 1.79 1g3nG1 LEU 159 HG 0.17 -0.03 0.01 -0.04 1.64 1.75 1g3nG1 LEU 159 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1g3nG1 LEU 159 HD23 0.18 -0.05 -0.30 -0.04 0.89 0.68 1g3nG1 LEU 160 H -0.10 0.37 -0.71 -0.55 8.37 7.38 1g3nG1 LEU 160 HA -0.02 0.17 0.42 -0.75 4.35 4.17 1g3nG1 LEU 160 HB2 -0.07 0.00 -0.07 -0.04 1.64 1.47 1g3nG1 LEU 160 HB3 -0.13 -0.00 -0.12 -0.04 1.64 1.35 1g3nG1 LEU 160 HG 0.03 -0.07 -0.06 -0.04 1.64 1.50 1g3nG1 LEU 160 HD13 0.03 -0.05 -0.06 -0.04 0.93 0.80 1g3nG1 LEU 160 HD23 -0.00 0.02 0.03 -0.04 0.89 0.90 1g3nG1 LYS 161 H -0.30 0.37 -0.05 -0.55 8.42 7.88 1g3nG1 LYS 161 HA -0.17 0.06 0.53 -0.75 4.32 3.99 1g3nG1 LYS 161 HB2 -0.35 0.07 0.17 -0.04 1.87 1.73 1g3nG1 LYS 161 HB3 -0.22 -0.05 0.08 -0.04 1.79 1.56 1g3nG1 LYS 161 HG2 -0.34 -0.04 0.03 -0.04 1.46 1.07 1g3nG1 LYS 161 HG3 -0.90 0.20 0.11 -0.04 1.46 0.83 1g3nG1 LYS 161 HD2 -0.61 -0.03 -0.00 -0.04 1.69 1.01 1g3nG1 LYS 161 HD3 -0.23 0.00 0.02 -0.04 1.68 1.43 1g3nG1 LYS 161 HE2 -0.37 -0.06 -0.03 -0.04 2.99 2.50 1g3nG1 LYS 161 HE3 0.03 0.01 -0.00 -0.04 2.99 2.99 1g3nG1 LEU 162 H -0.12 0.21 -0.51 -0.55 8.37 7.40 1g3nG1 LEU 162 HA -0.08 0.12 0.72 -0.75 4.35 4.35 1g3nG1 LEU 162 HB2 -0.09 -0.01 0.10 -0.04 1.64 1.59 1g3nG1 LEU 162 HB3 -0.10 -0.01 -0.06 -0.04 1.64 1.43 1g3nG1 LEU 162 HG -0.11 0.07 -0.14 -0.04 1.64 1.42 1g3nG1 LEU 162 HD13 -0.09 -0.03 -0.10 -0.04 0.93 0.66 1g3nG1 LEU 162 HD23 -0.08 0.01 -0.09 -0.04 0.89 0.68 1g3nG1 VAL 163 H -0.04 0.41 0.05 -0.55 8.24 8.11 1g3nG1 VAL 163 HA -0.03 0.25 0.54 -0.75 4.13 4.14 1g3nG1 VAL 163 HB 0.09 0.11 0.18 -0.04 2.12 2.46 1g3nG1 VAL 163 HG13 0.14 -0.04 0.03 -0.04 0.97 1.06 1g3nG1 VAL 163 HG23 0.04 -0.04 0.02 -0.04 0.95 0.93 1g3nG1 GLY 164 H -0.04 0.69 -0.43 -0.55 8.43 8.11 1g3nG1 GLY 164 HA2 -0.04 0.08 0.26 -0.51 4.01 3.80 1g3nG1 GLY 164 HA3 -0.03 -0.14 0.30 -0.51 4.01 3.64 1g3nG1 GLY 165 H -0.00 -0.02 -0.06 -0.55 8.43 7.80 1g3nG1 GLY 165 HA2 0.01 0.01 0.43 -0.51 4.01 3.95 1g3nG1 GLY 165 HA3 0.02 -0.15 0.42 -0.51 4.01 3.79 1g3nG1 SER 166 H 0.04 -0.06 0.22 -0.55 8.46 8.12 1g3nG1 SER 166 HA 0.05 0.31 0.93 -0.75 4.49 5.03 1g3nG1 SER 166 HB2 0.04 -0.06 0.10 -0.04 3.95 3.99 1g3nG1 SER 166 HB3 0.04 -0.03 0.04 -0.04 3.93 3.93 1g3nG1 GLN 167 H 0.08 -0.01 0.15 -0.55 8.47 8.15 1g3nG1 GLN 167 HA 0.10 0.00 0.46 -0.75 4.36 4.18 1g3nG1 GLN 167 HB2 0.26 0.02 0.07 -0.04 2.15 2.47 1g3nG1 GLN 167 HB3 0.11 0.01 0.15 -0.04 2.02 2.25 1g3nG1 GLN 167 HG2 0.09 -0.09 0.13 -0.04 2.40 2.48 1g3nG1 GLN 167 HG3 0.18 0.08 -0.05 -0.04 2.39 2.56 1g3nG1 GLN 167 HE21 0.03 0.02 0.00 -0.04 6.97 6.99 1g3nG1 GLN 167 HE22 -0.01 0.03 0.00 -0.04 7.69 7.67 1g3nG1 HIS 168 H 0.05 0.11 0.19 -0.55 8.41 8.21 1g3nG1 HIS 168 HA 0.02 -0.04 0.45 -0.75 4.63 4.32 1g3nG1 HIS 168 HB2 0.22 0.48 0.41 -0.04 3.26 4.33 1g3nG1 HIS 168 HB3 0.35 -0.06 0.09 -0.04 3.20 3.54 1g3nG1 HIS 168 HD2 0.22 0.00 0.00 -0.04 6.97 7.15 1g3nG1 HIS 168 HE1 0.02 0.00 -0.05 -0.04 7.75 7.68 1g3nG1 LEU 169 H 0.21 0.52 -0.82 -0.55 8.37 7.73 1g3nG1 LEU 169 HA 0.25 0.06 0.25 -0.75 4.35 4.17 1g3nG1 LEU 169 HB2 0.12 0.24 0.05 -0.04 1.64 2.01 1g3nG1 LEU 169 HB3 0.09 -0.03 0.03 -0.04 1.64 1.70 1g3nG1 LEU 169 HG 0.12 -0.15 -0.02 -0.04 1.64 1.55 1g3nG1 LEU 169 HD13 0.10 0.05 -0.15 -0.04 0.93 0.89 1g3nG1 LEU 169 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 1g3nG1 ASP 170 H 0.09 -0.03 -0.63 -0.55 8.40 7.28 1g3nG1 ASP 170 HA 0.08 0.16 0.82 -0.75 4.63 4.94 1g3nG1 ASP 170 HB2 0.02 -0.03 0.03 -0.04 2.71 2.69 1g3nG1 ASP 170 HB3 0.01 0.02 0.01 -0.04 2.70 2.70 1g3nG1 PHE 171 H 0.08 0.23 0.11 -0.55 8.34 8.21 1g3nG1 PHE 171 HA -0.17 0.08 0.47 -0.75 4.62 4.25 1g3nG1 PHE 171 HB2 -0.34 -0.04 0.16 -0.04 3.15 2.90 1g3nG1 PHE 171 HB3 -0.60 0.05 0.23 -0.04 3.06 2.70 1g3nG1 PHE 171 HD2 -1.39 -0.01 -0.03 -0.04 7.28 5.81 1g3nG1 PHE 171 HE2 -0.90 0.03 -0.03 -0.04 7.38 6.44 1g3nG1 PHE 171 HZ -0.24 0.03 -0.02 -0.04 7.32 7.05 1g3nG1 TRP 172 H 0.05 0.42 -0.05 -0.55 7.97 7.85 1g3nG1 TRP 172 HA -0.11 0.07 0.39 -0.75 4.62 4.22 1g3nG1 TRP 172 HB2 0.12 0.08 -0.02 -0.04 3.23 3.37 1g3nG1 TRP 172 HB3 0.05 -0.00 -0.02 -0.04 3.23 3.22 1g3nG1 TRP 172 HD1 0.21 0.04 -0.09 -0.04 7.22 7.34 1g3nG1 TRP 172 HE1 0.25 0.01 0.01 -0.04 10.20 10.42 1g3nG1 TRP 172 HE3 0.01 -0.09 -0.03 -0.04 7.59 7.44 1g3nG1 TRP 172 HZ2 0.17 -0.02 0.03 -0.04 7.44 7.57 1g3nG1 TRP 172 HZ3 0.15 0.03 -0.08 -0.04 7.13 7.19 1g3nG1 TRP 172 HH2 0.22 0.02 0.02 -0.04 7.19 7.41 1g3nG1 HIS 173 H 0.28 0.27 -0.42 -0.55 8.41 7.99 1g3nG1 HIS 173 HA 0.09 0.00 0.35 -0.75 4.63 4.32 1g3nG1 HIS 173 HB2 0.09 0.35 0.22 -0.04 3.26 3.88 1g3nG1 HIS 173 HB3 0.07 0.00 0.19 -0.04 3.20 3.42 1g3nG1 HIS 173 HD2 0.03 0.03 -0.33 -0.04 6.97 6.65 1g3nG1 HIS 173 HE1 0.05 -0.07 0.00 -0.04 7.75 7.69 1g3nG1 HIS 174 H 0.21 0.49 -0.09 -0.55 8.41 8.47 1g3nG1 HIS 174 HA 0.06 -0.04 0.37 -0.75 4.63 4.27 1g3nG1 HIS 174 HB2 0.01 -0.04 0.14 -0.04 3.26 3.33 1g3nG1 HIS 174 HB3 -0.10 0.15 0.14 -0.04 3.20 3.34 1g3nG1 HIS 174 HD2 -0.02 -0.04 0.04 -0.04 6.97 6.91 1g3nG1 HIS 174 HE1 -0.04 0.02 -0.01 -0.04 7.75 7.67 1g3nG1 GLU 175 H -0.08 0.29 -0.52 -0.55 8.60 7.75 1g3nG1 GLU 175 HA -0.07 0.05 0.47 -0.75 4.29 3.99 1g3nG1 GLU 175 HB2 0.09 0.00 0.18 -0.04 2.09 2.32 1g3nG1 GLU 175 HB3 0.01 -0.02 0.00 -0.04 1.99 1.95 1g3nG1 GLU 175 HG2 -1.04 0.66 0.09 -0.04 2.34 2.01 1g3nG1 GLU 175 HG3 -1.27 -0.08 -0.07 -0.04 2.34 0.87 1g3nG1 VAL 176 H 0.06 0.78 0.13 -0.55 8.24 8.66 1g3nG1 VAL 176 HA 0.01 0.06 0.38 -0.75 4.13 3.82 1g3nG1 VAL 176 HB -0.05 0.09 0.18 -0.04 2.12 2.29 1g3nG1 VAL 176 HG13 -0.05 -0.04 -0.21 -0.04 0.97 0.63 1g3nG1 VAL 176 HG23 0.05 0.04 0.01 -0.04 0.95 1.01 1g3nG1 ASN 177 H -0.14 0.61 -0.07 -0.55 8.53 8.38 1g3nG1 ASN 177 HA -0.10 -0.08 0.35 -0.75 4.76 4.18 1g3nG1 ASN 177 HB2 -0.15 0.19 0.06 -0.04 2.88 2.93 1g3nG1 ASN 177 HB3 -0.12 -0.10 -0.02 -0.04 2.79 2.52 1g3nG1 ASN 177 HD21 -0.02 0.19 0.07 -0.04 7.03 7.23 1g3nG1 ASN 177 HD22 0.04 -0.04 -0.01 -0.04 7.74 7.69 1g3nG1 THR 178 H -0.16 0.48 -0.49 -0.55 8.28 7.56 1g3nG1 THR 178 HA -0.12 -0.02 0.55 -0.75 4.39 4.05 1g3nG1 THR 178 HB -0.07 0.14 0.16 -0.04 4.32 4.51 1g3nG1 THR 178 HG23 0.03 -0.03 0.01 -0.04 1.22 1.20 1g3nG1 LEU 179 H -0.05 0.49 -0.04 -0.55 8.37 8.22 1g3nG1 LEU 179 HA -0.05 0.05 0.47 -0.75 4.35 4.07 1g3nG1 LEU 179 HB2 -0.00 0.03 0.12 -0.04 1.64 1.75 1g3nG1 LEU 179 HB3 -0.02 0.13 0.25 -0.04 1.64 1.96 1g3nG1 LEU 179 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 1g3nG1 LEU 179 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 1g3nG1 LEU 179 HD23 -0.02 -0.04 -0.27 -0.04 0.89 0.52 1g3nG1 ILE 180 H -0.05 0.67 0.00 -0.55 8.25 8.32 1g3nG1 ILE 180 HA -0.03 0.01 0.22 -0.75 4.18 3.63 1g3nG1 ILE 180 HB -0.05 0.11 0.05 -0.04 1.89 1.96 1g3nG1 ILE 180 HG12 -0.05 0.38 -0.09 -0.04 1.49 1.70 1g3nG1 ILE 180 HG13 -0.06 -0.13 -0.22 -0.04 1.21 0.76 1g3nG1 ILE 180 HG23 -0.02 -0.05 -0.22 -0.04 0.93 0.61 1g3nG1 ILE 180 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.66 1g3nG1 THR 181 H -0.05 0.53 -0.28 -0.55 8.28 7.93 1g3nG1 THR 181 HA -0.01 -0.04 0.35 -0.75 4.39 3.93 1g3nG1 THR 181 HB 0.03 -0.04 -0.01 -0.04 4.32 4.27 1g3nG1 THR 181 HG23 -0.09 0.02 0.06 -0.04 1.22 1.17 1g3nG1 LYS 182 H -0.10 0.49 -0.24 -0.55 8.42 8.02 1g3nG1 LYS 182 HA -0.72 -0.02 0.44 -0.75 4.32 3.27 1g3nG1 LYS 182 HB2 -0.21 0.14 0.27 -0.04 1.87 2.02 1g3nG1 LYS 182 HB3 -0.50 -0.02 0.09 -0.04 1.79 1.33 1g3nG1 LYS 182 HG2 -1.40 -0.11 0.06 -0.04 1.46 -0.03 1g3nG1 LYS 182 HG3 -0.23 0.39 0.19 -0.04 1.46 1.77 1g3nG1 LYS 182 HD2 -0.11 -0.02 0.04 -0.04 1.69 1.56 1g3nG1 LYS 182 HD3 -0.16 0.03 0.03 -0.04 1.68 1.54 1g3nG1 LYS 182 HE2 -0.06 -0.05 -0.01 -0.04 2.99 2.82 1g3nG1 LYS 182 HE3 0.00 0.00 -0.08 -0.04 2.99 2.87 1g3nG1 ALA 183 H -0.08 0.58 -0.03 -0.55 8.40 8.32 1g3nG1 ALA 183 HA -0.01 -0.00 0.22 -0.75 4.34 3.79 1g3nG1 ALA 183 HB3 -0.01 0.00 0.03 -0.04 1.41 1.40 1g3nG1 LEU 184 H -0.02 0.44 -0.47 -0.55 8.37 7.77 1g3nG1 LEU 184 HA 0.03 -0.02 0.37 -0.75 4.35 3.98 1g3nG1 LEU 184 HB2 0.02 0.18 0.04 -0.04 1.64 1.84 1g3nG1 LEU 184 HB3 0.03 -0.06 -0.05 -0.04 1.64 1.52 1g3nG1 LEU 184 HG -0.00 0.44 -0.01 -0.04 1.64 2.02 1g3nG1 LEU 184 HD13 0.00 -0.05 -0.08 -0.04 0.93 0.76 1g3nG1 LEU 184 HD23 0.02 -0.04 -0.15 -0.04 0.89 0.69 1g3nG1 VAL 185 H 0.00 0.55 -0.23 -0.55 8.24 8.02 1g3nG1 VAL 185 HA 0.08 -0.03 0.27 -0.75 4.13 3.69 1g3nG1 VAL 185 HB 0.11 0.17 0.09 -0.04 2.12 2.45 1g3nG1 VAL 185 HG13 0.12 -0.08 -0.00 -0.04 0.97 0.96 1g3nG1 VAL 185 HG23 0.15 0.02 -0.09 -0.04 0.95 0.99 1g3nG1 ASP 186 H 0.04 0.34 -0.67 -0.55 8.40 7.56 1g3nG1 ASP 186 HA 0.03 0.09 0.68 -0.75 4.63 4.67 1g3nG1 ASP 186 HB2 0.04 0.07 0.06 -0.04 2.71 2.84 1g3nG1 ASP 186 HB3 0.04 0.23 0.21 -0.04 2.70 3.13 1g3nG1 PRO 187 HA 0.11 0.13 0.29 -0.51 4.44 4.47 1g3nG1 PRO 187 HB2 0.13 -0.07 0.03 -0.04 2.28 2.34 1g3nG1 PRO 187 HB3 0.30 0.03 0.06 -0.04 2.02 2.36 1g3nG1 PRO 187 HG2 -0.15 -0.04 0.10 -0.04 2.03 1.90 1g3nG1 PRO 187 HG3 0.08 0.16 0.01 -0.04 2.03 2.23 1g3nG1 PRO 187 HD2 -0.01 -0.01 0.20 -0.04 3.68 3.81 1g3nG1 PRO 187 HD3 0.01 0.42 0.42 -0.04 3.65 4.45 1g3nG1 LEU 188 H 0.06 0.12 -0.53 -0.55 8.37 7.46 1g3nG1 LEU 188 HA 0.07 -0.01 0.41 -0.75 4.35 4.07 1g3nG1 LEU 188 HB2 0.05 -0.02 0.04 -0.04 1.64 1.67 1g3nG1 LEU 188 HB3 0.04 0.08 -0.03 -0.04 1.64 1.68 1g3nG1 LEU 188 HG 0.05 -0.03 0.00 -0.04 1.64 1.62 1g3nG1 LEU 188 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 1g3nG1 LEU 188 HD23 0.04 -0.00 -0.04 -0.04 0.89 0.84 1g3nG1 THR 189 H 0.05 0.47 -0.07 -0.55 8.28 8.17 1g3nG1 THR 189 HA 0.03 -0.02 0.29 -0.75 4.39 3.94 1g3nG1 THR 189 HB 0.04 0.08 -0.05 -0.04 4.32 4.35 1g3nG1 THR 189 HG23 0.02 -0.04 -0.16 -0.04 1.22 1.00 1g3nG1 GLY 190 H 0.06 0.20 -0.40 -0.55 8.43 7.75 1g3nG1 GLY 190 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 1g3nG1 GLY 190 HA3 0.07 0.04 0.18 -0.51 4.01 3.79 1g3nG1 SER 191 H 0.05 0.37 -0.73 -0.55 8.46 7.61 1g3nG1 SER 191 HA 0.03 0.30 0.59 -0.75 4.49 4.66 1g3nG1 SER 191 HB2 0.03 0.00 0.04 -0.04 3.95 3.98 1g3nG1 SER 191 HB3 0.03 -0.06 0.19 -0.04 3.93 4.04 1g3nG1 LEU 192 H 0.03 0.63 -0.18 -0.55 8.37 8.31 1g3nG1 LEU 192 HA 0.02 0.21 1.01 -0.75 4.35 4.84 1g3nG1 LEU 192 HB2 0.03 0.13 0.08 -0.04 1.64 1.84 1g3nG1 LEU 192 HB3 0.02 -0.12 -0.00 -0.04 1.64 1.50 1g3nG1 LEU 192 HG 0.03 0.03 -0.12 -0.04 1.64 1.53 1g3nG1 LEU 192 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.84 1g3nG1 LEU 192 HD23 0.02 0.01 -0.04 -0.04 0.89 0.84 1g3nG1 PRO 193 HA 0.03 0.14 0.35 -0.51 4.44 4.46 1g3nG1 PRO 193 HB2 0.02 -0.26 0.07 -0.04 2.28 2.06 1g3nG1 PRO 193 HB3 0.00 0.11 0.06 -0.04 2.02 2.15 1g3nG1 PRO 193 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1g3nG1 PRO 193 HG3 0.01 0.16 0.07 -0.04 2.03 2.23 1g3nG1 PRO 193 HD2 0.02 -0.03 0.19 -0.04 3.68 3.82 1g3nG1 PRO 193 HD3 0.02 0.29 0.29 -0.04 3.65 4.20 1g3nG1 ALA 194 H 0.04 0.27 0.04 -0.55 8.40 8.20 1g3nG1 ALA 194 HA 0.03 0.04 0.20 -0.75 4.34 3.85 1g3nG1 ALA 194 HB3 0.01 0.09 -0.31 -0.04 1.41 1.16 1g3nG1 SER 195 H 0.02 0.14 -0.30 -0.55 8.46 7.77 1g3nG1 SER 195 HA 0.13 0.04 0.27 -0.75 4.49 4.18 1g3nG1 SER 195 HB2 0.14 0.04 -0.05 -0.04 3.95 4.04 1g3nG1 SER 195 HB3 -0.02 0.06 0.01 -0.04 3.93 3.95 1g3nG1 ILE 196 H 0.04 0.15 -0.28 -0.55 8.25 7.60 1g3nG1 ILE 196 HA 0.04 -0.00 0.35 -0.75 4.18 3.82 1g3nG1 ILE 196 HB 0.03 0.16 0.11 -0.04 1.89 2.14 1g3nG1 ILE 196 HG12 0.03 -0.05 0.02 -0.04 1.49 1.45 1g3nG1 ILE 196 HG13 0.02 0.06 0.02 -0.04 1.21 1.27 1g3nG1 ILE 196 HG23 0.02 0.00 -0.16 -0.04 0.93 0.76 1g3nG1 ILE 196 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 1g3nG1 ILE 197 H 0.03 0.56 -0.14 -0.55 8.25 8.15 1g3nG1 ILE 197 HA 0.02 0.01 0.24 -0.75 4.18 3.70 1g3nG1 ILE 197 HB 0.02 0.02 -0.03 -0.04 1.89 1.87 1g3nG1 ILE 197 HG12 0.02 -0.03 -0.06 -0.04 1.49 1.38 1g3nG1 ILE 197 HG13 0.02 0.01 -0.18 -0.04 1.21 1.03 1g3nG1 ILE 197 HG23 0.01 -0.02 -0.19 -0.04 0.93 0.68 1g3nG1 ILE 197 HD13 0.03 0.04 -0.19 -0.04 0.88 0.71 1g3nG1 SER 198 H 0.03 0.59 -0.42 -0.55 8.46 8.11 1g3nG1 SER 198 HA 0.00 -0.04 0.36 -0.75 4.49 4.06 1g3nG1 SER 198 HB2 0.04 0.02 0.12 -0.04 3.95 4.08 1g3nG1 SER 198 HB3 0.08 0.15 0.12 -0.04 3.93 4.24 1g3nG1 ALA 199 H 0.05 0.71 0.05 -0.55 8.40 8.66 1g3nG1 ALA 199 HA 0.01 -0.01 0.45 -0.75 4.34 4.04 1g3nG1 ALA 199 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 1g3nG1 ALA 200 H 0.02 0.80 -0.07 -0.55 8.40 8.60 1g3nG1 ALA 200 HA -0.00 -0.04 0.31 -0.75 4.34 3.86 1g3nG1 ALA 200 HB3 0.01 0.02 -0.12 -0.04 1.41 1.28 1g3nG1 GLY 201 H -0.00 0.41 -0.48 -0.55 8.43 7.81 1g3nG1 GLY 201 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 1g3nG1 GLY 201 HA3 -0.02 0.03 0.24 -0.51 4.01 3.75 1g3nG1 CYS 202 H -0.02 0.46 -0.07 -0.55 8.50 8.32 1g3nG1 CYS 202 HA -0.05 -0.04 0.43 -0.75 4.58 4.17 1g3nG1 CYS 202 HB2 -0.04 0.10 0.24 -0.04 2.97 3.23 1g3nG1 CYS 202 HB3 -0.08 -0.02 -0.01 -0.04 2.97 2.83 1g3nG1 ALA 203 H -0.04 0.62 -0.05 -0.55 8.40 8.38 1g3nG1 ALA 203 HA -0.07 -0.04 0.23 -0.75 4.34 3.71 1g3nG1 ALA 203 HB3 -0.03 0.00 0.01 -0.04 1.41 1.36 1g3nG1 LEU 204 H -0.03 0.35 -0.44 -0.55 8.37 7.70 1g3nG1 LEU 204 HA -0.02 0.01 0.50 -0.75 4.35 4.08 1g3nG1 LEU 204 HB2 -0.01 0.10 0.09 -0.04 1.64 1.78 1g3nG1 LEU 204 HB3 0.00 -0.06 0.06 -0.04 1.64 1.60 1g3nG1 LEU 204 HG -0.01 0.12 0.04 -0.04 1.64 1.75 1g3nG1 LEU 204 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.78 1g3nG1 LEU 204 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 1g3nG1 LEU 205 H -0.07 0.67 -0.05 -0.55 8.37 8.37 1g3nG1 LEU 205 HA -0.01 0.22 1.17 -0.75 4.35 4.98 1g3nG1 LEU 205 HB2 0.01 0.02 0.13 -0.04 1.64 1.76 1g3nG1 LEU 205 HB3 0.19 -0.10 -0.06 -0.04 1.64 1.63 1g3nG1 LEU 205 HG 0.04 0.05 -0.13 -0.04 1.64 1.56 1g3nG1 LEU 205 HD13 0.12 -0.03 -0.19 -0.04 0.93 0.79 1g3nG1 LEU 205 HD23 0.10 0.04 -0.07 -0.04 0.89 0.92 1g3nG1 VAL 206 H -0.29 0.37 0.13 -0.55 8.24 7.90 1g3nG1 VAL 206 HA -1.50 0.03 0.45 -0.75 4.13 2.36 1g3nG1 VAL 206 HB -0.32 -0.01 0.01 -0.04 2.12 1.75 1g3nG1 VAL 206 HG13 -0.57 0.02 -0.16 -0.04 0.97 0.21 1g3nG1 VAL 206 HG23 -0.38 0.00 0.06 -0.04 0.95 0.59 1g3nG1 PRO 207 HA -0.12 0.09 0.49 -0.51 4.44 4.39 1g3nG1 PRO 207 HB2 -0.00 -0.12 0.07 -0.04 2.28 2.18 1g3nG1 PRO 207 HB3 0.01 0.12 0.14 -0.04 2.02 2.24 1g3nG1 PRO 207 HG2 -0.07 -0.11 0.11 -0.04 2.03 1.93 1g3nG1 PRO 207 HG3 0.26 0.05 0.09 -0.04 2.03 2.38 1g3nG1 PRO 207 HD2 -1.56 -0.00 0.26 -0.04 3.68 2.33 1g3nG1 PRO 207 HD3 -0.48 0.35 0.29 -0.04 3.65 3.77 1g3nG1 ALA 208 H -0.06 0.15 0.16 -0.55 8.40 8.11 1g3nG1 ALA 208 HA -0.08 0.14 0.38 -0.75 4.34 4.02 1g3nG1 ALA 208 HB3 -0.04 0.01 0.11 -0.04 1.41 1.46 1g3nG1 ASN 209 H -0.03 -0.01 -0.41 -0.55 8.53 7.54 1g3nG1 ASN 209 HA -0.02 0.19 0.53 -0.75 4.76 4.71 1g3nG1 ASN 209 HB2 0.01 0.02 0.04 -0.04 2.88 2.91 1g3nG1 ASN 209 HB3 0.00 -0.02 0.05 -0.04 2.79 2.78 1g3nG1 ASN 209 HD21 0.06 0.02 0.00 -0.04 7.03 7.08 1g3nG1 ASN 209 HD22 0.03 0.00 0.01 -0.04 7.74 7.73 1g3nG1 VAL 210 H -0.06 0.37 -0.26 -0.55 8.24 7.74 1g3nG1 VAL 210 HA -0.06 0.12 0.65 -0.75 4.13 4.09 1g3nG1 VAL 210 HB -0.09 0.07 -0.01 -0.04 2.12 2.05 1g3nG1 VAL 210 HG13 -0.00 -0.02 0.07 -0.04 0.97 0.98 1g3nG1 VAL 210 HG23 0.21 -0.03 -0.03 -0.04 0.95 1.06 1g3nG1 ILE 211 H -0.06 0.28 -0.54 -0.55 8.25 7.37 1g3nG1 ILE 211 HA -0.07 0.24 0.93 -0.75 4.18 4.53 1g3nG1 ILE 211 HB -0.07 0.04 0.04 -0.04 1.89 1.85 1g3nG1 ILE 211 HG12 -0.13 -0.01 -0.38 -0.04 1.49 0.93 1g3nG1 ILE 211 HG13 -0.14 -0.06 -0.39 -0.04 1.21 0.58 1g3nG1 ILE 211 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.73 1g3nG1 ILE 211 HD13 -0.15 -0.04 -0.23 -0.04 0.88 0.42 1g3nG1 PRO 212 HA -0.03 0.02 0.30 -0.51 4.44 4.22 1g3nG1 PRO 212 HB2 -0.03 -0.04 0.05 -0.04 2.28 2.22 1g3nG1 PRO 212 HB3 -0.03 -0.04 0.15 -0.04 2.02 2.07 1g3nG1 PRO 212 HG2 -0.05 -0.02 0.03 -0.04 2.03 1.95 1g3nG1 PRO 212 HG3 -0.05 0.10 0.16 -0.04 2.03 2.20 1g3nG1 PRO 212 HD2 -0.06 0.31 0.37 -0.04 3.68 4.26 1g3nG1 PRO 212 HD3 -0.04 -0.01 0.26 -0.04 3.65 3.81 1g3nG1 GLN 213 H -0.02 -0.01 0.07 -0.55 8.47 7.97 1g3nG1 GLN 213 HA -0.02 -0.01 0.23 -0.75 4.36 3.81 1g3nG1 GLN 213 HB2 -0.03 0.40 0.42 -0.04 2.15 2.90 1g3nG1 GLN 213 HB3 -0.02 -0.05 0.33 -0.04 2.02 2.24 1g3nG1 GLN 213 HG2 -0.02 -0.06 -0.04 -0.04 2.40 2.23 1g3nG1 GLN 213 HG3 -0.03 -0.01 -0.44 -0.04 2.39 1.87 1g3nG1 GLN 213 HE21 -0.02 0.08 -0.10 -0.04 6.97 6.90 1g3nG1 GLN 213 HE22 -0.03 -0.01 -0.29 -0.04 7.69 7.32 1g3nG1 GLY 219 HA2 -0.02 0.01 0.22 -0.51 4.01 3.70 1g3nG1 GLY 219 HA3 -0.02 -0.09 0.16 -0.51 4.01 3.55 1g3nG1 VAL 220 H -0.03 0.11 0.13 -0.55 8.24 7.89 1g3nG1 VAL 220 HA -0.05 0.20 0.49 -0.75 4.13 4.02 1g3nG1 VAL 220 HB -0.05 -0.08 0.16 -0.04 2.12 2.12 1g3nG1 VAL 220 HG13 -0.07 0.02 -0.16 -0.04 0.97 0.72 1g3nG1 VAL 220 HG23 -0.07 0.05 0.01 -0.04 0.95 0.90 1g3nG1 VAL 221 H -0.02 0.12 0.05 -0.55 8.24 7.83 1g3nG1 VAL 221 HA -0.01 0.06 0.42 -0.75 4.13 3.84 1g3nG1 VAL 221 HB -0.01 0.04 0.08 -0.04 2.12 2.19 1g3nG1 VAL 221 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 1g3nG1 VAL 221 HG23 -0.01 0.02 -0.01 -0.04 0.95 0.91 1g3nG1 PRO 222 HA 0.00 0.00 0.42 -0.51 4.44 4.35 1g3nG1 PRO 222 HB2 -0.00 0.10 -0.05 -0.04 2.28 2.29 1g3nG1 PRO 222 HB3 -0.00 -0.04 0.04 -0.04 2.02 1.97 1g3nG1 PRO 222 HG2 -0.01 0.42 -0.16 -0.04 2.03 2.24 1g3nG1 PRO 222 HG3 -0.01 0.12 -0.01 -0.04 2.03 2.08 1g3nG1 PRO 222 HD2 -0.02 -0.15 -0.37 -0.04 3.68 3.11 1g3nG1 PRO 222 HD3 -0.01 0.11 0.01 -0.04 3.65 3.72 1g3nG1 GLN 223 H -0.02 0.24 -0.73 -0.55 8.47 7.42 1g3nG1 GLN 223 HA -0.01 0.06 0.45 -0.75 4.36 4.11 1g3nG1 GLN 223 HB2 -0.03 0.27 0.14 -0.04 2.15 2.50 1g3nG1 GLN 223 HB3 -0.04 0.13 0.24 -0.04 2.02 2.32 1g3nG1 GLN 223 HG2 -0.05 -0.06 -0.19 -0.04 2.40 2.06 1g3nG1 GLN 223 HG3 -0.04 -0.06 -0.01 -0.04 2.39 2.24 1g3nG1 GLN 223 HE21 -0.06 0.03 -0.02 -0.04 6.97 6.88 1g3nG1 GLN 223 HE22 -0.06 0.05 -0.04 -0.04 7.69 7.60 1g3nG1 LEU 224 H -0.02 0.61 0.06 -0.55 8.37 8.48 1g3nG1 LEU 224 HA -0.02 0.08 0.44 -0.75 4.35 4.10 1g3nG1 LEU 224 HB2 -0.01 0.01 0.14 -0.04 1.64 1.74 1g3nG1 LEU 224 HB3 0.01 -0.08 -0.04 -0.04 1.64 1.49 1g3nG1 LEU 224 HG -0.04 0.15 0.02 -0.04 1.64 1.72 1g3nG1 LEU 224 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.76 1g3nG1 LEU 224 HD23 -0.04 -0.01 -0.02 -0.04 0.89 0.77 1g3nG1 ALA 225 H 0.01 0.79 -0.08 -0.55 8.40 8.58 1g3nG1 ALA 225 HA 0.04 -0.09 0.23 -0.75 4.34 3.77 1g3nG1 ALA 225 HB3 0.02 0.01 -0.14 -0.04 1.41 1.25 1g3nG1 SER 226 H 0.02 0.29 -0.75 -0.55 8.46 7.48 1g3nG1 SER 226 HA 0.04 0.02 0.40 -0.75 4.49 4.19 1g3nG1 SER 226 HB2 0.01 0.07 0.13 -0.04 3.95 4.13 1g3nG1 SER 226 HB3 0.01 0.21 0.12 -0.04 3.93 4.23 1g3nG1 ILE 227 H 0.04 0.32 -0.27 -0.55 8.25 7.79 1g3nG1 ILE 227 HA 0.08 0.06 0.52 -0.75 4.18 4.09 1g3nG1 ILE 227 HB 0.03 0.04 0.22 -0.04 1.89 2.13 1g3nG1 ILE 227 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.39 1g3nG1 ILE 227 HG13 -0.02 0.32 0.12 -0.04 1.21 1.59 1g3nG1 ILE 227 HG23 -0.03 -0.03 -0.14 -0.04 0.93 0.70 1g3nG1 ILE 227 HD13 -0.13 -0.03 -0.05 -0.04 0.88 0.62 1g3nG1 LEU 228 H 0.12 0.62 0.04 -0.55 8.37 8.61 1g3nG1 LEU 228 HA 0.32 0.02 0.33 -0.75 4.35 4.27 1g3nG1 LEU 228 HB2 0.10 -0.03 -0.02 -0.04 1.64 1.65 1g3nG1 LEU 228 HB3 0.11 -0.05 -0.05 -0.04 1.64 1.60 1g3nG1 LEU 228 HG 0.13 0.09 -0.08 -0.04 1.64 1.74 1g3nG1 LEU 228 HD13 0.08 -0.02 -0.22 -0.04 0.93 0.73 1g3nG1 LEU 228 HD23 0.34 -0.00 -0.10 -0.04 0.89 1.08 1g3nG1 GLY 229 H 0.10 0.23 -0.73 -0.55 8.43 7.48 1g3nG1 GLY 229 HA2 0.07 0.07 0.24 -0.51 4.01 3.88 1g3nG1 GLY 229 HA3 0.09 0.05 0.45 -0.51 4.01 4.09 1g3nG1 CYS 230 H 0.06 0.20 -0.12 -0.55 8.50 8.09 1g3nG1 CYS 230 HA 0.03 0.21 0.78 -0.75 4.58 4.85 1g3nG1 CYS 230 HB2 0.03 -0.16 0.13 -0.04 2.97 2.92 1g3nG1 CYS 230 HB3 0.04 0.07 -0.10 -0.04 2.97 2.94 1g3nG1 ASP 231 H 0.02 0.09 0.14 -0.55 8.40 8.10 1g3nG1 ASP 231 HA 0.02 0.27 0.72 -0.75 4.63 4.88 1g3nG1 ASP 231 HB2 0.01 -0.15 0.12 -0.04 2.71 2.65 1g3nG1 ASP 231 HB3 0.01 -0.06 0.12 -0.04 2.70 2.72 1g3nG1 VAL 232 H 0.01 0.25 0.13 -0.55 8.24 8.09 1g3nG1 VAL 232 HA 0.01 0.12 0.30 -0.75 4.13 3.81 1g3nG1 VAL 232 HB 0.01 -0.00 0.05 -0.04 2.12 2.14 1g3nG1 VAL 232 HG13 0.00 0.00 -0.15 -0.04 0.97 0.79 1g3nG1 VAL 232 HG23 0.01 0.04 0.02 -0.04 0.95 0.97 1g3nG1 SER 233 H 0.01 0.10 -0.18 -0.55 8.46 7.85 1g3nG1 SER 233 HA 0.01 0.11 0.38 -0.75 4.49 4.23 1g3nG1 SER 233 HB2 0.01 0.08 -0.01 -0.04 3.95 3.98 1g3nG1 SER 233 HB3 0.01 0.05 0.07 -0.04 3.93 4.01 1g3nG1 VAL 234 H 0.01 0.05 -0.28 -0.55 8.24 7.47 1g3nG1 VAL 234 HA 0.01 0.09 0.37 -0.75 4.13 3.84 1g3nG1 VAL 234 HB 0.02 0.13 0.14 -0.04 2.12 2.36 1g3nG1 VAL 234 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1g3nG1 VAL 234 HG23 0.01 -0.01 0.07 -0.04 0.95 0.98 1g3nG1 LEU 235 H 0.02 0.43 -0.20 -0.55 8.37 8.07 1g3nG1 LEU 235 HA 0.02 0.03 0.36 -0.75 4.35 4.00 1g3nG1 LEU 235 HB2 0.02 0.01 0.01 -0.04 1.64 1.64 1g3nG1 LEU 235 HB3 0.01 0.08 0.05 -0.04 1.64 1.74 1g3nG1 LEU 235 HG 0.01 -0.00 -0.23 -0.04 1.64 1.37 1g3nG1 LEU 235 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.83 1g3nG1 LEU 235 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1g3nG1 GLN 236 H 0.01 0.55 -0.22 -0.55 8.47 8.27 1g3nG1 GLN 236 HA 0.00 0.01 0.41 -0.75 4.36 4.02 1g3nG1 GLN 236 HB2 0.01 0.09 0.21 -0.04 2.15 2.42 1g3nG1 GLN 236 HB3 0.00 -0.01 -0.04 -0.04 2.02 1.94 1g3nG1 GLN 236 HG2 0.00 0.01 0.01 -0.04 2.40 2.38 1g3nG1 GLN 236 HG3 0.00 -0.02 -0.01 -0.04 2.39 2.32 1g3nG1 GLN 236 HE21 -0.00 0.03 0.02 -0.04 6.97 6.98 1g3nG1 GLN 236 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1g3nG1 ALA 237 H 0.01 0.62 -0.14 -0.55 8.40 8.35 1g3nG1 ALA 237 HA 0.01 0.00 0.38 -0.75 4.34 3.98 1g3nG1 ALA 237 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 1g3nG1 ALA 238 H 0.01 0.44 -0.21 -0.55 8.40 8.09 1g3nG1 ALA 238 HA 0.01 -0.02 0.30 -0.75 4.34 3.89 1g3nG1 ALA 238 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 1g3nG1 VAL 239 H 0.01 0.51 -0.24 -0.55 8.24 7.96 1g3nG1 VAL 239 HA 0.00 0.02 0.38 -0.75 4.13 3.78 1g3nG1 VAL 239 HB 0.00 0.13 0.24 -0.04 2.12 2.45 1g3nG1 VAL 239 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 1g3nG1 VAL 239 HG23 -0.00 0.13 0.04 -0.04 0.95 1.08 1g3nG1 GLU 240 H 0.01 0.72 0.02 -0.55 8.60 8.80 1g3nG1 GLU 240 HA 0.01 -0.03 0.34 -0.75 4.29 3.86 1g3nG1 GLU 240 HB2 0.01 0.15 0.24 -0.04 2.09 2.44 1g3nG1 GLU 240 HB3 0.01 -0.03 0.03 -0.04 1.99 1.96 1g3nG1 GLU 240 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 1g3nG1 GLU 240 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1g3nG1 GLN 241 H 0.01 0.75 -0.11 -0.55 8.47 8.58 1g3nG1 GLN 241 HA 0.02 -0.02 0.40 -0.75 4.36 4.00 1g3nG1 GLN 241 HB2 0.02 -0.03 0.03 -0.04 2.15 2.13 1g3nG1 GLN 241 HB3 0.02 0.06 0.12 -0.04 2.02 2.17 1g3nG1 GLN 241 HG2 0.02 0.03 -0.40 -0.04 2.40 2.00 1g3nG1 GLN 241 HG3 0.02 -0.07 -0.08 -0.04 2.39 2.22 1g3nG1 GLN 241 HE21 0.02 0.01 -0.09 -0.04 6.97 6.87 1g3nG1 GLN 241 HE22 0.02 0.02 -0.09 -0.04 7.69 7.59 1g3nG1 ILE 242 H 0.01 0.76 0.03 -0.55 8.25 8.50 1g3nG1 ILE 242 HA 0.01 -0.06 0.43 -0.75 4.18 3.81 1g3nG1 ILE 242 HB 0.01 0.18 0.14 -0.04 1.89 2.18 1g3nG1 ILE 242 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 1g3nG1 ILE 242 HG13 0.01 -0.00 0.07 -0.04 1.21 1.26 1g3nG1 ILE 242 HG23 0.00 -0.02 -0.18 -0.04 0.93 0.69 1g3nG1 ILE 242 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 1g3nG1 LEU 243 H 0.01 0.86 -0.20 -0.55 8.37 8.49 1g3nG1 LEU 243 HA 0.01 -0.01 0.36 -0.75 4.35 3.95 1g3nG1 LEU 243 HB2 0.01 -0.02 0.03 -0.04 1.64 1.61 1g3nG1 LEU 243 HB3 0.01 0.22 0.15 -0.04 1.64 1.98 1g3nG1 LEU 243 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 1g3nG1 LEU 243 HD13 0.02 -0.02 0.00 -0.04 0.93 0.89 1g3nG1 LEU 243 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1g3nG1 THR 244 H 0.02 0.46 -0.11 -0.55 8.28 8.09 1g3nG1 THR 244 HA 0.02 -0.01 0.35 -0.75 4.39 4.00 1g3nG1 THR 244 HB 0.02 0.11 0.21 -0.04 4.32 4.63 1g3nG1 THR 244 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 1g3nG1 SER 245 H 0.02 0.55 -0.01 -0.55 8.46 8.48 1g3nG1 SER 245 HA 0.03 -0.06 0.34 -0.75 4.49 4.05 1g3nG1 SER 245 HB2 0.02 0.09 0.18 -0.04 3.95 4.20 1g3nG1 SER 245 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 1g3nG1 VAL 246 H 0.02 0.70 -0.14 -0.55 8.24 8.27 1g3nG1 VAL 246 HA 0.02 -0.04 0.31 -0.75 4.13 3.66 1g3nG1 VAL 246 HB 0.02 0.13 0.12 -0.04 2.12 2.35 1g3nG1 VAL 246 HG13 0.01 -0.02 -0.05 -0.04 0.97 0.86 1g3nG1 VAL 246 HG23 -0.01 0.07 0.02 -0.04 0.95 0.99 1g3nG1 SER 247 H 0.03 0.52 -0.11 -0.55 8.46 8.35 1g3nG1 SER 247 HA 0.04 -0.03 0.39 -0.75 4.49 4.14 1g3nG1 SER 247 HB2 0.03 0.18 0.21 -0.04 3.95 4.32 1g3nG1 SER 247 HB3 0.02 -0.11 0.06 -0.04 3.93 3.86 1g3nG1 ASP 248 H 0.04 0.35 -0.25 -0.55 8.40 7.99 1g3nG1 ASP 248 HA 0.02 -0.04 0.28 -0.75 4.63 4.14 1g3nG1 ASP 248 HB2 0.05 0.15 0.03 -0.04 2.71 2.91 1g3nG1 ASP 248 HB3 0.03 -0.11 0.03 -0.04 2.70 2.61 1g3nG1 PHE 249 H 0.15 0.39 -0.41 -0.55 8.34 7.92 1g3nG1 PHE 249 HA -0.09 -0.10 0.31 -0.75 4.62 4.00 1g3nG1 PHE 249 HB2 -0.10 0.02 0.13 -0.04 3.15 3.16 1g3nG1 PHE 249 HB3 -0.10 0.07 0.12 -0.04 3.06 3.11 1g3nG1 PHE 249 HD2 -0.19 0.04 -0.03 -0.04 7.28 7.06 1g3nG1 PHE 249 HE2 -0.45 -0.03 -0.02 -0.04 7.38 6.85 1g3nG1 PHE 249 HZ -1.39 -0.01 -0.04 -0.04 7.32 5.83 1g3nG1 ASP 250 H -0.69 0.12 0.10 -0.55 8.40 7.38 1g3nG1 ASP 250 HA -0.34 0.03 0.55 -0.75 4.63 4.11 1g3nG1 ASP 250 HB2 -0.12 0.24 -0.03 -0.04 2.71 2.77 1g3nG1 ASP 250 HB3 -0.15 0.04 0.14 -0.04 2.70 2.69 1g3nG1 LEU 251 H -0.43 0.18 0.06 -0.55 8.37 7.63 1g3nG1 LEU 251 HA -0.31 0.09 0.29 -0.75 4.35 3.66 1g3nG1 LEU 251 HB2 -0.10 0.00 0.06 -0.04 1.64 1.56 1g3nG1 LEU 251 HB3 -0.04 -0.02 0.14 -0.04 1.64 1.68 1g3nG1 LEU 251 HG -0.30 -0.00 0.02 -0.04 1.64 1.32 1g3nG1 LEU 251 HD13 0.14 0.01 -0.00 -0.04 0.93 1.03 1g3nG1 LEU 251 HD23 0.08 0.00 -0.01 -0.04 0.89 0.92 1g3nG1 ARG 252 H -0.14 0.12 -0.87 -0.55 8.46 7.02 1g3nG1 ARG 252 HA -0.03 -0.03 0.48 -0.75 4.34 4.01 1g3nG1 ARG 252 HB2 -0.05 0.08 0.14 -0.04 1.90 2.03 1g3nG1 ARG 252 HB3 -0.03 -0.03 0.05 -0.04 1.80 1.76 1g3nG1 ARG 252 HG2 -0.03 -0.01 -0.04 -0.04 1.67 1.55 1g3nG1 ARG 252 HG3 -0.07 -0.09 -0.07 -0.04 1.67 1.40 1g3nG1 ARG 252 HD2 -0.04 0.05 0.01 -0.04 3.22 3.20 1g3nG1 ARG 252 HD3 -0.02 -0.02 0.00 -0.04 3.22 3.14 1g3nG1 ILE 253 H -0.00 0.27 0.27 -0.55 8.25 8.23 1g3nG1 ILE 253 HA 0.03 0.07 0.14 -0.75 4.18 3.66 1g3nG1 ILE 253 HB 0.01 0.01 -0.03 -0.04 1.89 1.84 1g3nG1 ILE 253 HG12 0.04 0.06 0.10 -0.04 1.49 1.65 1g3nG1 ILE 253 HG13 0.01 -0.07 0.07 -0.04 1.21 1.18 1g3nG1 ILE 253 HG23 0.04 -0.00 0.04 -0.04 0.93 0.97 1g3nG1 ILE 253 HD13 0.02 -0.00 0.01 -0.04 0.88 0.86