============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TRP 18 1.040 -18.093 4.351 5.343 -99.200 -91.000 TRP6 18 1.020 -19.751 3.082 6.436 -99.200 -91.000 TYR 34 0.840 -6.482 17.665 -2.385 -99.200 -91.000 PHE 45 1.000 15.914 19.378 21.215 -99.200 -91.000 HIS 57 0.900 -7.515 3.347 12.820 -99.200 -91.000 TRP 63 1.040 6.428 5.515 14.438 -99.200 -91.000 TRP6 63 1.020 8.297 6.939 14.235 -99.200 -91.000 PHE 68 1.000 7.387 5.126 19.634 -99.200 -91.000 PHE 71 1.000 2.794 6.164 21.591 -99.200 -91.000 HIS 75 0.900 -8.335 14.611 23.666 -99.200 -91.000 TYR 76 0.840 -5.389 8.702 28.533 -99.200 -91.000 HIS 77 0.900 -12.941 12.925 23.743 -99.200 -91.000 HIS 80 0.900 -7.042 13.380 19.824 -99.200 -91.000 PHE 85 1.000 -7.332 0.350 22.938 -99.200 -91.000 TRP 89 1.040 -2.150 -7.048 24.074 -99.200 -91.000 TRP6 89 1.020 -1.765 -7.002 26.413 -99.200 -91.000 TYR 98 0.840 6.961 11.541 29.510 -99.200 -91.000 PHE 110 1.000 -5.070 5.017 32.352 -99.200 -91.000 HIS 112 0.900 -5.989 -6.538 31.380 -99.200 -91.000 PHE 118 1.000 -1.283 3.989 29.133 -99.200 -91.000 HIS 120 0.900 6.951 7.710 32.327 -99.200 -91.000 PHE 125 1.000 -0.671 26.943 32.959 -99.200 -91.000 PHE 128 1.000 6.517 16.833 30.078 -99.200 -91.000 HIS 142 0.900 -12.086 18.040 23.571 -99.200 -91.000 PHE 147 1.000 -2.856 18.442 31.367 -99.200 -91.000 TYR 149 0.840 1.193 18.068 26.247 -99.200 -91.000 HIS 155 0.900 17.101 27.919 17.724 -99.200 -91.000 TRP 160 1.040 -0.547 18.851 19.171 -99.200 -91.000 TRP6 160 1.020 0.203 18.279 16.997 -99.200 -91.000 PHE 174 1.000 3.007 29.147 29.235 -99.200 -91.000 HIS 189 0.900 -16.938 22.777 14.404 -99.200 -91.000 HIS 199 0.900 -13.251 19.148 18.488 -99.200 -91.000 HIS 221 0.900 -10.365 17.721 15.712 -99.200 -91.000 HIS 224 0.900 -18.042 16.173 5.988 -99.200 -91.000 PHE 226 1.000 -11.812 25.557 8.505 -99.200 -91.000 TRP 229 1.040 -16.004 28.868 4.638 -99.200 -91.000 TRP6 229 1.020 -13.954 29.902 5.195 -99.200 -91.000 PHE 239 1.000 -4.797 33.173 11.497 -99.200 -91.000 PHE 243 1.000 0.951 19.288 3.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3g1pA1 SER 2 HA 0.09 -0.07 0.23 -0.75 4.49 4.00 3g1pA1 SER 2 HB2 0.03 0.02 -0.02 -0.04 3.95 3.95 3g1pA1 SER 2 HB3 0.00 -0.01 0.07 -0.04 3.93 3.95 3g1pA1 LEU 3 H 0.11 0.14 0.12 -0.55 8.37 8.20 3g1pA1 LEU 3 HA 0.17 0.41 1.04 -0.75 4.35 5.22 3g1pA1 LEU 3 HB2 0.16 -0.00 -0.12 -0.04 1.64 1.64 3g1pA1 LEU 3 HB3 0.09 -0.08 0.08 -0.04 1.64 1.69 3g1pA1 LEU 3 HG 0.04 0.02 -0.34 -0.04 1.64 1.32 3g1pA1 LEU 3 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.79 3g1pA1 LEU 3 HD23 -0.03 -0.02 -0.18 -0.04 0.89 0.61 3g1pA1 THR 4 H 0.07 0.63 0.34 -0.55 8.28 8.77 3g1pA1 THR 4 HA 0.05 0.32 1.06 -0.75 4.39 5.07 3g1pA1 THR 4 HB 0.05 -0.03 0.07 -0.04 4.32 4.36 3g1pA1 THR 4 HG23 0.04 -0.01 -0.16 -0.04 1.22 1.05 3g1pA1 LEU 5 H 0.05 0.70 0.37 -0.55 8.37 8.94 3g1pA1 LEU 5 HA 0.04 0.31 1.14 -0.75 4.35 5.08 3g1pA1 LEU 5 HB2 0.08 -0.01 -0.04 -0.04 1.64 1.63 3g1pA1 LEU 5 HB3 0.09 -0.01 0.13 -0.04 1.64 1.81 3g1pA1 LEU 5 HG 0.23 -0.03 -0.32 -0.04 1.64 1.48 3g1pA1 LEU 5 HD13 0.09 0.03 -0.06 -0.04 0.93 0.94 3g1pA1 LEU 5 HD23 0.31 -0.01 -0.13 -0.04 0.89 1.02 3g1pA1 THR 6 H 0.05 0.68 0.40 -0.55 8.28 8.85 3g1pA1 THR 6 HA 0.03 0.38 1.10 -0.75 4.39 5.14 3g1pA1 THR 6 HB 0.06 -0.11 0.11 -0.04 4.32 4.33 3g1pA1 THR 6 HG23 0.03 0.03 -0.35 -0.04 1.22 0.89 3g1pA1 LEU 7 H -0.00 0.71 0.16 -0.55 8.37 8.70 3g1pA1 LEU 7 HA 0.26 0.15 0.87 -0.75 4.35 4.87 3g1pA1 LEU 7 HB2 -0.07 0.04 0.24 -0.04 1.64 1.81 3g1pA1 LEU 7 HB3 0.05 -0.01 -0.02 -0.04 1.64 1.62 3g1pA1 LEU 7 HG -0.00 0.10 -0.04 -0.04 1.64 1.65 3g1pA1 LEU 7 HD13 -0.09 -0.03 -0.04 -0.04 0.93 0.73 3g1pA1 LEU 7 HD23 0.20 -0.00 -0.15 -0.04 0.89 0.89 3g1pA1 THR 8 H 0.12 0.34 0.14 -0.55 8.28 8.33 3g1pA1 THR 8 HA 0.05 0.03 0.41 -0.75 4.39 4.13 3g1pA1 THR 8 HB 0.07 -0.03 -0.05 -0.04 4.32 4.27 3g1pA1 THR 8 HG23 0.09 0.02 -0.16 -0.04 1.22 1.13 3g1pA1 GLY 9 H 0.12 0.44 0.06 -0.55 8.43 8.50 3g1pA1 GLY 9 HA2 0.04 0.02 0.57 -0.51 4.01 4.13 3g1pA1 GLY 9 HA3 0.04 0.26 -0.07 -0.51 4.01 3.73 3g1pA1 THR 10 H 0.03 0.11 0.10 -0.55 8.28 7.97 3g1pA1 THR 10 HA 0.03 0.14 0.96 -0.75 4.39 4.77 3g1pA1 THR 10 HB 0.03 -0.02 0.07 -0.04 4.32 4.36 3g1pA1 THR 10 HG23 0.01 0.00 -0.52 -0.04 1.22 0.67 3g1pA1 GLY 11 H -0.02 0.69 0.01 -0.55 8.43 8.56 3g1pA1 GLY 11 HA2 -0.07 0.25 0.69 -0.51 4.01 4.37 3g1pA1 GLY 11 HA3 -0.06 0.12 0.11 -0.51 4.01 3.67 3g1pA1 GLY 12 H -0.19 0.15 -0.07 -0.55 8.43 7.77 3g1pA1 GLY 12 HA2 -0.67 0.21 0.78 -0.51 4.01 3.81 3g1pA1 GLY 12 HA3 -0.44 0.00 0.30 -0.51 4.01 3.36 3g1pA1 ALA 13 H -0.00 0.13 0.12 -0.55 8.40 8.09 3g1pA1 ALA 13 HA -0.01 0.15 0.32 -0.75 4.34 4.04 3g1pA1 ALA 13 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 3g1pA1 GLN 14 H -0.00 -0.06 -0.17 -0.55 8.47 7.70 3g1pA1 GLN 14 HA 0.02 0.10 0.47 -0.75 4.36 4.19 3g1pA1 GLN 14 HB2 0.03 -0.03 0.11 -0.04 2.15 2.21 3g1pA1 GLN 14 HB3 0.01 -0.09 0.09 -0.04 2.02 1.99 3g1pA1 GLN 14 HG2 -0.10 0.16 -0.06 -0.04 2.40 2.35 3g1pA1 GLN 14 HG3 -0.01 0.00 0.12 -0.04 2.39 2.46 3g1pA1 GLN 14 HE21 0.10 -0.01 0.04 -0.04 6.97 7.05 3g1pA1 GLN 14 HE22 0.00 0.05 0.04 -0.04 7.69 7.75 3g1pA1 GLY 15 H -0.04 -0.14 -0.39 -0.55 8.43 7.31 3g1pA1 GLY 15 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 3g1pA1 GLY 15 HA3 0.00 0.22 0.36 -0.51 4.01 4.09 3g1pA1 VAL 16 H 0.03 0.48 0.20 -0.55 8.24 8.40 3g1pA1 VAL 16 HA 0.04 -0.10 0.54 -0.75 4.13 3.85 3g1pA1 VAL 16 HB 0.07 0.05 0.14 -0.04 2.12 2.34 3g1pA1 VAL 16 HG13 0.10 -0.00 -0.15 -0.04 0.97 0.87 3g1pA1 VAL 16 HG23 0.09 -0.04 -0.23 -0.04 0.95 0.74 3g1pA1 PRO 17 HA 0.05 -0.11 0.34 -0.51 4.44 4.20 3g1pA1 PRO 17 HB2 0.06 0.12 -0.10 -0.04 2.28 2.32 3g1pA1 PRO 17 HB3 0.06 0.13 0.09 -0.04 2.02 2.26 3g1pA1 PRO 17 HG2 0.09 -0.02 -0.04 -0.04 2.03 2.02 3g1pA1 PRO 17 HG3 0.07 0.09 -0.04 -0.04 2.03 2.11 3g1pA1 PRO 17 HD2 0.06 0.12 0.28 -0.04 3.68 4.10 3g1pA1 PRO 17 HD3 0.07 0.14 0.10 -0.04 3.65 3.92 3g1pA1 ALA 18 H -0.09 -0.06 0.11 -0.55 8.40 7.82 3g1pA1 ALA 18 HA -0.03 0.35 0.62 -0.75 4.34 4.54 3g1pA1 ALA 18 HB3 -0.36 -0.04 0.10 -0.04 1.41 1.07 3g1pA1 TRP 19 H 0.22 0.17 0.16 -0.55 7.97 7.97 3g1pA1 TRP 19 HA -0.02 0.07 0.24 -0.75 4.62 4.16 3g1pA1 TRP 19 HB2 -0.02 0.07 0.16 -0.04 3.23 3.41 3g1pA1 TRP 19 HB3 -0.02 -0.04 0.16 -0.04 3.23 3.29 3g1pA1 TRP 19 HD1 -0.01 0.02 0.03 -0.04 7.22 7.22 3g1pA1 TRP 19 HE1 -0.00 0.02 -0.01 -0.04 10.20 10.16 3g1pA1 TRP 19 HE3 -0.01 -0.03 -0.00 -0.04 7.59 7.51 3g1pA1 TRP 19 HZ2 -0.00 0.01 -0.01 -0.04 7.44 7.39 3g1pA1 TRP 19 HZ3 -0.00 -0.02 -0.01 -0.04 7.13 7.06 3g1pA1 TRP 19 HH2 -0.00 -0.00 -0.01 -0.04 7.19 7.13 3g1pA1 GLY 20 H -0.10 0.17 0.15 -0.55 8.43 8.11 3g1pA1 GLY 20 HA2 -0.28 0.02 0.32 -0.51 4.01 3.56 3g1pA1 GLY 20 HA3 -0.42 0.07 0.45 -0.51 4.01 3.60 3g1pA1 CYS 21 H -0.03 0.52 -0.43 -0.55 8.50 8.01 3g1pA1 CYS 21 HA -0.00 0.06 0.49 -0.75 4.58 4.38 3g1pA1 CYS 21 HB2 0.00 0.05 -0.02 -0.04 2.97 2.96 3g1pA1 CYS 21 HB3 0.02 0.02 0.10 -0.04 2.97 3.06 3g1pA1 GLU 22 H 0.02 0.13 0.15 -0.55 8.60 8.35 3g1pA1 GLU 22 HA 0.01 0.25 0.90 -0.75 4.29 4.70 3g1pA1 GLU 22 HB2 -0.00 -0.02 0.10 -0.04 2.09 2.12 3g1pA1 GLU 22 HB3 -0.00 0.02 0.17 -0.04 1.99 2.13 3g1pA1 GLU 22 HG2 -0.03 0.10 -0.35 -0.04 2.34 2.03 3g1pA1 GLU 22 HG3 -0.02 -0.00 -0.04 -0.04 2.34 2.24 3g1pA1 CYS 23 H 0.08 -0.00 -0.08 -0.55 8.50 7.95 3g1pA1 CYS 23 HA 0.02 0.20 0.53 -0.75 4.58 4.59 3g1pA1 CYS 23 HB2 0.02 0.06 0.18 -0.04 2.97 3.19 3g1pA1 CYS 23 HB3 0.07 0.05 0.13 -0.04 2.97 3.17 3g1pA1 ALA 24 H 0.01 0.18 0.17 -0.55 8.40 8.22 3g1pA1 ALA 24 HA -0.01 0.15 0.31 -0.75 4.34 4.03 3g1pA1 ALA 24 HB3 -0.02 0.04 0.12 -0.04 1.41 1.51 3g1pA1 ALA 25 H 0.03 -0.01 -0.21 -0.55 8.40 7.66 3g1pA1 ALA 25 HA -0.04 0.21 0.38 -0.75 4.34 4.14 3g1pA1 ALA 25 HB3 0.06 0.00 -0.01 -0.04 1.41 1.43 3g1pA1 CYS 26 H 0.08 -0.02 -0.26 -0.55 8.50 7.75 3g1pA1 CYS 26 HA 0.06 0.07 0.38 -0.75 4.58 4.33 3g1pA1 CYS 26 HB2 0.09 -0.10 -0.09 -0.04 2.97 2.83 3g1pA1 CYS 26 HB3 0.05 0.27 0.00 -0.04 2.97 3.26 3g1pA1 ALA 27 H 0.02 0.64 -0.19 -0.55 8.40 8.32 3g1pA1 ALA 27 HA 0.01 0.07 0.44 -0.75 4.34 4.11 3g1pA1 ALA 27 HB3 -0.00 0.01 0.00 -0.04 1.41 1.38 3g1pA1 ARG 28 H -0.04 0.38 -0.38 -0.55 8.46 7.87 3g1pA1 ARG 28 HA -0.07 0.01 0.39 -0.75 4.34 3.91 3g1pA1 ARG 28 HB2 -0.17 0.03 0.12 -0.04 1.90 1.84 3g1pA1 ARG 28 HB3 -0.19 0.10 0.14 -0.04 1.80 1.80 3g1pA1 ARG 28 HG2 -0.67 0.03 -0.24 -0.04 1.67 0.74 3g1pA1 ARG 28 HG3 -0.33 -0.06 0.02 -0.04 1.67 1.26 3g1pA1 ARG 28 HD2 -1.05 -0.01 -0.03 -0.04 3.22 2.09 3g1pA1 ARG 28 HD3 -0.37 -0.02 -0.01 -0.04 3.22 2.78 3g1pA1 ALA 29 H 0.00 0.38 -0.26 -0.55 8.40 7.98 3g1pA1 ALA 29 HA 0.14 0.14 0.33 -0.75 4.34 4.19 3g1pA1 ALA 29 HB3 0.09 0.01 -0.15 -0.04 1.41 1.31 3g1pA1 ARG 30 H 0.03 0.34 -0.42 -0.55 8.46 7.87 3g1pA1 ARG 30 HA 0.05 0.07 0.59 -0.75 4.34 4.30 3g1pA1 ARG 30 HB2 0.03 0.09 0.15 -0.04 1.90 2.12 3g1pA1 ARG 30 HB3 0.03 -0.04 -0.06 -0.04 1.80 1.68 3g1pA1 ARG 30 HG2 0.05 -0.02 0.02 -0.04 1.67 1.69 3g1pA1 ARG 30 HG3 0.05 0.01 -0.03 -0.04 1.67 1.66 3g1pA1 ARG 30 HD2 0.02 -0.00 -0.04 -0.04 3.22 3.17 3g1pA1 ARG 30 HD3 0.04 -0.04 -0.02 -0.04 3.22 3.16 3g1pA1 ARG 31 H 0.02 0.42 -0.08 -0.55 8.46 8.27 3g1pA1 ARG 31 HA 0.03 0.03 0.59 -0.75 4.34 4.23 3g1pA1 ARG 31 HB2 0.01 0.08 0.14 -0.04 1.90 2.09 3g1pA1 ARG 31 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 3g1pA1 ARG 31 HG2 0.01 -0.05 0.02 -0.04 1.67 1.61 3g1pA1 ARG 31 HG3 0.00 0.15 0.05 -0.04 1.67 1.83 3g1pA1 ARG 31 HD2 -0.00 -0.03 -0.00 -0.04 3.22 3.15 3g1pA1 ARG 31 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.09 3g1pA1 SER 32 H 0.08 0.59 -0.16 -0.55 8.46 8.42 3g1pA1 SER 32 HA 0.07 0.19 0.87 -0.75 4.49 4.87 3g1pA1 SER 32 HB2 0.29 0.08 0.12 -0.04 3.95 4.39 3g1pA1 SER 32 HB3 0.21 -0.12 0.02 -0.04 3.93 3.99 3g1pA1 PRO 33 HA 0.07 0.25 0.38 -0.51 4.44 4.63 3g1pA1 PRO 33 HB2 0.03 0.00 0.02 -0.04 2.28 2.29 3g1pA1 PRO 33 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 3g1pA1 PRO 33 HG2 0.02 -0.01 0.04 -0.04 2.03 2.04 3g1pA1 PRO 33 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 3g1pA1 PRO 33 HD2 0.04 0.08 0.19 -0.04 3.68 3.95 3g1pA1 PRO 33 HD3 0.04 0.26 -0.03 -0.04 3.65 3.88 3g1pA1 GLN 34 H 0.01 0.09 -0.42 -0.55 8.47 7.61 3g1pA1 GLN 34 HA -0.04 0.09 0.46 -0.75 4.36 4.12 3g1pA1 GLN 34 HB2 -0.21 -0.01 -0.02 -0.04 2.15 1.87 3g1pA1 GLN 34 HB3 -0.26 0.03 0.07 -0.04 2.02 1.81 3g1pA1 GLN 34 HG2 -0.10 0.01 0.01 -0.04 2.40 2.28 3g1pA1 GLN 34 HG3 -0.05 0.03 0.01 -0.04 2.39 2.34 3g1pA1 GLN 34 HE21 -0.01 0.01 0.01 -0.04 6.97 6.94 3g1pA1 GLN 34 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 3g1pA1 TYR 35 H 0.15 0.49 -0.33 -0.55 8.29 8.05 3g1pA1 TYR 35 HA 0.02 0.17 0.84 -0.75 4.56 4.83 3g1pA1 TYR 35 HB2 0.01 0.14 -0.03 -0.04 3.06 3.14 3g1pA1 TYR 35 HB3 0.02 -0.10 0.05 -0.04 2.98 2.91 3g1pA1 TYR 35 HD2 -0.00 0.08 -0.02 -0.04 7.15 7.16 3g1pA1 TYR 35 HE2 -0.03 -0.01 -0.05 -0.04 6.85 6.72 3g1pA1 ARG 36 H 0.09 0.49 -0.15 -0.55 8.46 8.33 3g1pA1 ARG 36 HA 0.09 0.11 0.47 -0.75 4.34 4.26 3g1pA1 ARG 36 HB2 0.06 0.10 0.16 -0.04 1.90 2.17 3g1pA1 ARG 36 HB3 0.06 -0.08 0.06 -0.04 1.80 1.80 3g1pA1 ARG 36 HG2 0.07 -0.01 0.11 -0.04 1.67 1.79 3g1pA1 ARG 36 HG3 0.08 0.03 0.16 -0.04 1.67 1.90 3g1pA1 ARG 36 HD2 0.05 -0.03 0.12 -0.04 3.22 3.32 3g1pA1 ARG 36 HD3 0.05 -0.08 0.04 -0.04 3.22 3.20 3g1pA1 ARG 37 H 0.06 0.59 0.33 -0.55 8.46 8.89 3g1pA1 ARG 37 HA 0.05 0.10 0.87 -0.75 4.34 4.60 3g1pA1 ARG 37 HB2 0.04 -0.16 0.14 -0.04 1.90 1.88 3g1pA1 ARG 37 HB3 0.02 -0.13 -0.17 -0.04 1.80 1.48 3g1pA1 ARG 37 HG2 0.08 0.09 -0.19 -0.04 1.67 1.60 3g1pA1 ARG 37 HG3 0.09 0.16 -0.22 -0.04 1.67 1.66 3g1pA1 ARG 37 HD2 0.06 -0.01 -0.11 -0.04 3.22 3.12 3g1pA1 ARG 37 HD3 0.05 0.01 -0.23 -0.04 3.22 3.00 3g1pA1 GLN 38 H 0.03 0.17 0.13 -0.55 8.47 8.25 3g1pA1 GLN 38 HA 0.00 0.21 0.69 -0.75 4.36 4.51 3g1pA1 GLN 38 HB2 0.02 0.06 0.08 -0.04 2.15 2.27 3g1pA1 GLN 38 HB3 -0.01 0.03 0.09 -0.04 2.02 2.08 3g1pA1 GLN 38 HG2 0.04 0.04 -0.08 -0.04 2.40 2.36 3g1pA1 GLN 38 HG3 0.04 0.04 -0.04 -0.04 2.39 2.38 3g1pA1 GLN 38 HE21 0.06 -0.08 0.01 -0.04 6.97 6.92 3g1pA1 GLN 38 HE22 0.05 0.03 0.03 -0.04 7.69 7.76 3g1pA1 PRO 39 HA -0.10 0.05 -0.00 -0.51 4.44 3.88 3g1pA1 PRO 39 HB2 -0.14 -0.09 -0.09 -0.04 2.28 1.93 3g1pA1 PRO 39 HB3 -0.15 0.04 -0.01 -0.04 2.02 1.87 3g1pA1 PRO 39 HG2 -0.18 0.23 0.01 -0.04 2.03 2.05 3g1pA1 PRO 39 HG3 -0.07 0.07 -0.01 -0.04 2.03 1.97 3g1pA1 PRO 39 HD2 -0.09 0.05 0.01 -0.04 3.68 3.61 3g1pA1 PRO 39 HD3 -0.04 0.15 0.15 -0.04 3.65 3.87 3g1pA1 CYS 40 H -0.09 0.33 0.08 -0.55 8.50 8.27 3g1pA1 CYS 40 HA 0.10 0.21 0.09 -0.75 4.58 4.23 3g1pA1 CYS 40 HB2 0.12 0.11 0.08 -0.04 2.97 3.24 3g1pA1 CYS 40 HB3 0.21 -0.09 0.08 -0.04 2.97 3.13 3g1pA1 SER 41 H 0.25 0.51 0.40 -0.55 8.46 9.08 3g1pA1 SER 41 HA 0.21 0.17 0.73 -0.75 4.49 4.84 3g1pA1 SER 41 HB2 0.02 0.20 0.08 -0.04 3.95 4.21 3g1pA1 SER 41 HB3 0.03 -0.11 -0.19 -0.04 3.93 3.63 3g1pA1 GLY 42 H -0.17 0.76 0.45 -0.55 8.43 8.92 3g1pA1 GLY 42 HA2 0.07 0.00 1.01 -0.51 4.01 4.59 3g1pA1 GLY 42 HA3 -0.28 0.03 0.45 -0.51 4.01 3.70 3g1pA1 VAL 43 H -0.03 0.59 0.43 -0.55 8.24 8.68 3g1pA1 VAL 43 HA -0.18 0.26 1.07 -0.75 4.13 4.53 3g1pA1 VAL 43 HB 0.06 -0.07 0.15 -0.04 2.12 2.21 3g1pA1 VAL 43 HG13 0.05 0.01 -0.16 -0.04 0.97 0.84 3g1pA1 VAL 43 HG23 0.11 -0.02 -0.15 -0.04 0.95 0.86 3g1pA1 VAL 44 H -0.17 0.72 0.38 -0.55 8.24 8.63 3g1pA1 VAL 44 HA -0.03 0.29 1.15 -0.75 4.13 4.78 3g1pA1 VAL 44 HB -0.13 -0.07 0.14 -0.04 2.12 2.02 3g1pA1 VAL 44 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 3g1pA1 VAL 44 HG23 -0.18 -0.01 -0.11 -0.04 0.95 0.62 3g1pA1 LYS 45 H 0.03 0.68 0.33 -0.55 8.42 8.90 3g1pA1 LYS 45 HA 0.03 0.38 1.06 -0.75 4.32 5.04 3g1pA1 LYS 45 HB2 0.06 -0.06 -0.11 -0.04 1.87 1.71 3g1pA1 LYS 45 HB3 0.05 -0.10 0.10 -0.04 1.79 1.80 3g1pA1 LYS 45 HG2 0.03 0.12 -0.31 -0.04 1.46 1.25 3g1pA1 LYS 45 HG3 0.03 0.06 -0.30 -0.04 1.46 1.21 3g1pA1 LYS 45 HD2 0.08 -0.05 -0.11 -0.04 1.69 1.57 3g1pA1 LYS 45 HD3 0.04 -0.09 -0.10 -0.04 1.68 1.50 3g1pA1 LYS 45 HE2 0.01 0.19 -0.03 -0.04 2.99 3.12 3g1pA1 LYS 45 HE3 0.04 0.05 -0.11 -0.04 2.99 2.93 3g1pA1 PHE 46 H 0.11 0.69 0.14 -0.55 8.34 8.73 3g1pA1 PHE 46 HA -0.03 0.40 1.09 -0.75 4.62 5.33 3g1pA1 PHE 46 HB2 -0.07 -0.08 -0.04 -0.04 3.15 2.93 3g1pA1 PHE 46 HB3 -0.07 -0.02 0.16 -0.04 3.06 3.09 3g1pA1 PHE 46 HD2 -0.06 0.14 0.02 -0.04 7.28 7.34 3g1pA1 PHE 46 HE2 -0.07 -0.06 -0.07 -0.04 7.38 7.14 3g1pA1 PHE 46 HZ -0.07 -0.08 -0.03 -0.04 7.32 7.11 3g1pA1 ASN 47 H -0.18 0.59 0.20 -0.55 8.53 8.59 3g1pA1 ASN 47 HA -0.17 0.02 0.34 -0.75 4.76 4.20 3g1pA1 ASN 47 HB2 -0.36 0.06 0.33 -0.04 2.88 2.87 3g1pA1 ASN 47 HB3 -0.23 -0.06 0.22 -0.04 2.79 2.69 3g1pA1 ASN 47 HD21 -1.40 -0.02 -0.03 -0.04 7.03 5.54 3g1pA1 ASN 47 HD22 -0.98 0.07 -0.07 -0.04 7.74 6.72 3g1pA1 ASP 48 H -0.12 0.10 0.24 -0.55 8.40 8.08 3g1pA1 ASP 48 HA -0.02 0.17 0.66 -0.75 4.63 4.69 3g1pA1 ASP 48 HB2 -0.05 -0.02 0.12 -0.04 2.71 2.72 3g1pA1 ASP 48 HB3 -0.02 0.02 0.12 -0.04 2.70 2.78 3g1pA1 ALA 49 H -0.05 0.56 -0.10 -0.55 8.40 8.27 3g1pA1 ALA 49 HA -0.02 0.07 0.50 -0.75 4.34 4.13 3g1pA1 ALA 49 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 3g1pA1 ILE 50 H -0.04 0.12 0.27 -0.55 8.25 8.05 3g1pA1 ILE 50 HA -0.05 0.42 1.13 -0.75 4.18 4.92 3g1pA1 ILE 50 HB -0.06 -0.09 0.26 -0.04 1.89 1.96 3g1pA1 ILE 50 HG12 0.07 0.01 -0.15 -0.04 1.49 1.38 3g1pA1 ILE 50 HG13 0.04 0.03 -0.32 -0.04 1.21 0.92 3g1pA1 ILE 50 HG23 -0.32 -0.01 -0.17 -0.04 0.93 0.40 3g1pA1 ILE 50 HD13 0.27 0.04 0.03 -0.04 0.88 1.17 3g1pA1 THR 51 H -0.15 0.73 0.41 -0.55 8.28 8.72 3g1pA1 THR 51 HA -0.21 0.24 0.99 -0.75 4.39 4.66 3g1pA1 THR 51 HB -0.19 -0.07 0.12 -0.04 4.32 4.13 3g1pA1 THR 51 HG23 -0.22 -0.00 -0.32 -0.04 1.22 0.64 3g1pA1 LEU 52 H -0.47 0.59 0.35 -0.55 8.37 8.29 3g1pA1 LEU 52 HA -0.39 0.18 1.05 -0.75 4.35 4.43 3g1pA1 LEU 52 HB2 -1.16 -0.00 0.21 -0.04 1.64 0.65 3g1pA1 LEU 52 HB3 -0.39 0.13 0.04 -0.04 1.64 1.37 3g1pA1 LEU 52 HG -0.62 0.04 0.03 -0.04 1.64 1.05 3g1pA1 LEU 52 HD13 -1.42 0.01 -0.18 -0.04 0.93 -0.71 3g1pA1 LEU 52 HD23 -1.97 -0.01 -0.09 -0.04 0.89 -1.22 3g1pA1 ILE 53 H -0.31 0.54 0.24 -0.55 8.25 8.17 3g1pA1 ILE 53 HA -0.23 0.28 0.91 -0.75 4.18 4.39 3g1pA1 ILE 53 HB -0.84 -0.16 0.19 -0.04 1.89 1.04 3g1pA1 ILE 53 HG12 -0.44 0.06 -0.11 -0.04 1.49 0.96 3g1pA1 ILE 53 HG13 -0.43 0.00 -0.18 -0.04 1.21 0.55 3g1pA1 ILE 53 HG23 -0.99 0.00 -0.11 -0.04 0.93 -0.21 3g1pA1 ILE 53 HD13 -0.78 -0.01 -0.12 -0.04 0.88 -0.07 3g1pA1 ASP 54 H -0.02 0.56 0.34 -0.55 8.40 8.73 3g1pA1 ASP 54 HA 0.02 0.03 0.42 -0.75 4.63 4.35 3g1pA1 ASP 54 HB2 0.13 0.14 0.16 -0.04 2.71 3.10 3g1pA1 ASP 54 HB3 0.10 -0.09 0.36 -0.04 2.70 3.03 3g1pA1 ALA 55 H -0.02 0.51 0.16 -0.55 8.40 8.51 3g1pA1 ALA 55 HA 0.02 0.16 0.67 -0.75 4.34 4.44 3g1pA1 ALA 55 HB3 -0.20 0.02 -0.12 -0.04 1.41 1.06 3g1pA1 GLY 56 H -0.05 0.25 -0.06 -0.55 8.43 8.02 3g1pA1 GLY 56 HA2 -0.10 -0.09 0.25 -0.51 4.01 3.56 3g1pA1 GLY 56 HA3 -0.14 0.24 0.25 -0.51 4.01 3.85 3g1pA1 LEU 57 H -0.05 0.06 -0.23 -0.55 8.37 7.60 3g1pA1 LEU 57 HA -0.16 0.09 0.44 -0.75 4.35 3.97 3g1pA1 LEU 57 HB2 0.04 0.01 -0.10 -0.04 1.64 1.54 3g1pA1 LEU 57 HB3 0.02 -0.08 -0.07 -0.04 1.64 1.47 3g1pA1 LEU 57 HG 0.02 -0.01 -0.11 -0.04 1.64 1.49 3g1pA1 LEU 57 HD13 0.06 0.01 -0.15 -0.04 0.93 0.82 3g1pA1 LEU 57 HD23 -0.01 0.01 -0.20 -0.04 0.89 0.65 3g1pA1 HIS 58 H -0.02 0.15 0.13 -0.55 8.41 8.12 3g1pA1 HIS 58 HA 0.04 0.19 0.37 -0.75 4.63 4.48 3g1pA1 HIS 58 HB2 0.02 -0.00 0.04 -0.04 3.26 3.28 3g1pA1 HIS 58 HB3 0.02 0.03 0.09 -0.04 3.20 3.29 3g1pA1 HIS 58 HD2 -0.01 -0.00 0.03 -0.04 6.97 6.95 3g1pA1 HIS 58 HE1 -0.02 -0.05 -0.03 -0.04 7.75 7.61 3g1pA1 ASP 59 H 0.09 0.05 -0.30 -0.55 8.40 7.69 3g1pA1 ASP 59 HA 0.10 0.28 0.94 -0.75 4.63 5.19 3g1pA1 ASP 59 HB2 0.05 0.02 0.13 -0.04 2.71 2.86 3g1pA1 ASP 59 HB3 0.07 0.05 -0.10 -0.04 2.70 2.67 3g1pA1 LEU 60 H 0.12 0.30 -0.25 -0.55 8.37 8.00 3g1pA1 LEU 60 HA 0.25 0.06 0.40 -0.75 4.35 4.31 3g1pA1 LEU 60 HB2 0.17 0.13 -0.04 -0.04 1.64 1.86 3g1pA1 LEU 60 HB3 0.25 0.05 -0.07 -0.04 1.64 1.84 3g1pA1 LEU 60 HG 0.11 -0.04 -0.12 -0.04 1.64 1.56 3g1pA1 LEU 60 HD13 0.15 0.02 -0.12 -0.04 0.93 0.94 3g1pA1 LEU 60 HD23 0.18 -0.00 -0.09 -0.04 0.89 0.93 3g1pA1 ALA 61 H 0.13 0.09 -0.36 -0.55 8.40 7.72 3g1pA1 ALA 61 HA 0.18 0.18 0.30 -0.75 4.34 4.24 3g1pA1 ALA 61 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 3g1pA1 ASP 62 H 0.07 0.21 -0.52 -0.55 8.40 7.62 3g1pA1 ASP 62 HA 0.02 0.17 0.73 -0.75 4.63 4.80 3g1pA1 ASP 62 HB2 0.01 0.07 0.06 -0.04 2.71 2.81 3g1pA1 ASP 62 HB3 -0.01 -0.02 0.02 -0.04 2.70 2.66 3g1pA1 ARG 63 H 0.01 0.19 -0.08 -0.55 8.46 8.02 3g1pA1 ARG 63 HA -0.30 0.06 0.42 -0.75 4.34 3.76 3g1pA1 ARG 63 HB2 -0.14 0.02 0.08 -0.04 1.90 1.81 3g1pA1 ARG 63 HB3 -0.77 -0.02 0.00 -0.04 1.80 0.97 3g1pA1 ARG 63 HG2 -0.14 -0.00 -0.05 -0.04 1.67 1.43 3g1pA1 ARG 63 HG3 -0.04 0.11 -0.04 -0.04 1.67 1.66 3g1pA1 ARG 63 HD2 0.10 -0.09 -0.22 -0.04 3.22 2.97 3g1pA1 ARG 63 HD3 0.04 0.02 -0.09 -0.04 3.22 3.14 3g1pA1 TRP 64 H 0.12 0.41 -0.21 -0.55 7.97 7.75 3g1pA1 TRP 64 HA 0.07 0.12 0.79 -0.75 4.62 4.84 3g1pA1 TRP 64 HB2 0.13 0.04 -0.11 -0.04 3.23 3.25 3g1pA1 TRP 64 HB3 0.31 -0.01 -0.09 -0.04 3.23 3.40 3g1pA1 TRP 64 HD1 -0.09 -0.02 -0.04 -0.04 7.22 7.02 3g1pA1 TRP 64 HE1 -0.15 -0.06 -0.11 -0.04 10.20 9.83 3g1pA1 TRP 64 HE3 0.13 -0.02 -0.12 -0.04 7.59 7.55 3g1pA1 TRP 64 HZ2 -0.11 -0.06 -0.09 -0.04 7.44 7.14 3g1pA1 TRP 64 HZ3 0.03 0.10 -0.04 -0.04 7.13 7.17 3g1pA1 TRP 64 HH2 -0.05 -0.02 -0.08 -0.04 7.19 7.01 3g1pA1 SER 65 H 0.29 0.11 0.09 -0.55 8.46 8.41 3g1pA1 SER 65 HA 0.15 0.27 0.85 -0.75 4.49 5.01 3g1pA1 SER 65 HB2 0.07 0.08 0.09 -0.04 3.95 4.15 3g1pA1 SER 65 HB3 0.08 0.02 0.02 -0.04 3.93 4.00 3g1pA1 PRO 66 HA -0.07 0.01 0.43 -0.51 4.44 4.30 3g1pA1 PRO 66 HB2 -0.01 0.01 0.19 -0.04 2.28 2.44 3g1pA1 PRO 66 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 3g1pA1 PRO 66 HG2 0.04 0.18 0.18 -0.04 2.03 2.40 3g1pA1 PRO 66 HG3 0.06 0.01 0.05 -0.04 2.03 2.12 3g1pA1 PRO 66 HD2 0.05 0.08 0.24 -0.04 3.68 4.02 3g1pA1 PRO 66 HD3 0.09 0.16 0.23 -0.04 3.65 4.09 3g1pA1 GLY 67 H -0.34 0.17 0.22 -0.55 8.43 7.93 3g1pA1 GLY 67 HA2 -0.20 0.08 0.39 -0.51 4.01 3.77 3g1pA1 GLY 67 HA3 -0.09 0.10 0.62 -0.51 4.01 4.13 3g1pA1 SER 68 H -0.04 0.50 -0.16 -0.55 8.46 8.22 3g1pA1 SER 68 HA 0.07 0.12 0.55 -0.75 4.49 4.47 3g1pA1 SER 68 HB2 0.31 -0.00 0.14 -0.04 3.95 4.36 3g1pA1 SER 68 HB3 0.17 -0.02 0.03 -0.04 3.93 4.06 3g1pA1 PHE 69 H -0.50 0.11 -0.11 -0.55 8.34 7.30 3g1pA1 PHE 69 HA -0.19 0.16 0.64 -0.75 4.62 4.47 3g1pA1 PHE 69 HB2 -0.59 0.03 0.04 -0.04 3.15 2.59 3g1pA1 PHE 69 HB3 -0.89 0.05 -0.08 -0.04 3.06 2.11 3g1pA1 PHE 69 HD2 -0.46 0.00 -0.23 -0.04 7.28 6.54 3g1pA1 PHE 69 HE2 -0.58 0.01 -0.26 -0.04 7.38 6.51 3g1pA1 PHE 69 HZ -0.23 0.00 -0.17 -0.04 7.32 6.88 3g1pA1 GLN 70 H -0.06 0.63 0.37 -0.55 8.47 8.87 3g1pA1 GLN 70 HA -0.18 0.17 0.56 -0.75 4.36 4.15 3g1pA1 GLN 70 HB2 -0.07 0.09 0.17 -0.04 2.15 2.29 3g1pA1 GLN 70 HB3 -0.07 -0.03 0.01 -0.04 2.02 1.89 3g1pA1 GLN 70 HG2 -0.05 -0.06 0.02 -0.04 2.40 2.27 3g1pA1 GLN 70 HG3 -0.07 0.03 0.01 -0.04 2.39 2.32 3g1pA1 GLN 70 HE21 -0.06 0.13 -0.23 -0.04 6.97 6.77 3g1pA1 GLN 70 HE22 -0.09 0.02 -0.15 -0.04 7.69 7.44 3g1pA1 GLN 71 H -0.05 0.30 0.33 -0.55 8.47 8.50 3g1pA1 GLN 71 HA -0.04 0.19 0.57 -0.75 4.36 4.33 3g1pA1 GLN 71 HB2 0.21 0.14 0.08 -0.04 2.15 2.54 3g1pA1 GLN 71 HB3 0.08 0.08 -0.00 -0.04 2.02 2.14 3g1pA1 GLN 71 HG2 -0.09 -0.10 -0.15 -0.04 2.40 2.00 3g1pA1 GLN 71 HG3 -0.15 0.02 -0.17 -0.04 2.39 2.04 3g1pA1 GLN 71 HE21 -0.09 -0.03 -0.19 -0.04 6.97 6.62 3g1pA1 GLN 71 HE22 -0.13 -0.02 -0.19 -0.04 7.69 7.30 3g1pA1 PHE 72 H 0.17 0.60 0.32 -0.55 8.34 8.88 3g1pA1 PHE 72 HA -0.12 0.20 1.04 -0.75 4.62 4.98 3g1pA1 PHE 72 HB2 -0.06 -0.00 0.17 -0.04 3.15 3.22 3g1pA1 PHE 72 HB3 -0.07 -0.03 -0.05 -0.04 3.06 2.86 3g1pA1 PHE 72 HD2 -0.10 0.11 -0.09 -0.04 7.28 7.16 3g1pA1 PHE 72 HE2 -0.06 0.01 -0.12 -0.04 7.38 7.17 3g1pA1 PHE 72 HZ -0.12 -0.01 -0.14 -0.04 7.32 7.01 3g1pA1 LEU 73 H 0.01 0.76 0.29 -0.55 8.37 8.88 3g1pA1 LEU 73 HA 0.05 0.24 0.80 -0.75 4.35 4.68 3g1pA1 LEU 73 HB2 -0.18 0.01 -0.18 -0.04 1.64 1.25 3g1pA1 LEU 73 HB3 -0.24 -0.07 0.00 -0.04 1.64 1.29 3g1pA1 LEU 73 HG -0.59 -0.02 -0.31 -0.04 1.64 0.69 3g1pA1 LEU 73 HD13 -0.36 0.03 -0.16 -0.04 0.93 0.41 3g1pA1 LEU 73 HD23 -0.61 -0.01 -0.18 -0.04 0.89 0.04 3g1pA1 LEU 74 H 0.08 0.88 0.29 -0.55 8.37 9.07 3g1pA1 LEU 74 HA 0.03 -0.02 0.92 -0.75 4.35 4.53 3g1pA1 LEU 74 HB2 -0.08 0.06 0.04 -0.04 1.64 1.62 3g1pA1 LEU 74 HB3 -0.23 -0.06 0.01 -0.04 1.64 1.32 3g1pA1 LEU 74 HG -0.00 0.07 -0.17 -0.04 1.64 1.50 3g1pA1 LEU 74 HD13 -0.24 0.00 -0.14 -0.04 0.93 0.51 3g1pA1 LEU 74 HD23 -0.13 0.01 -0.12 -0.04 0.89 0.61 3g1pA1 THR 75 H 0.15 0.07 0.27 -0.55 8.28 8.22 3g1pA1 THR 75 HA 0.28 0.31 0.93 -0.75 4.39 5.15 3g1pA1 THR 75 HB 0.16 0.08 0.22 -0.04 4.32 4.74 3g1pA1 THR 75 HG23 0.41 0.02 0.08 -0.04 1.22 1.70 3g1pA1 HIS 76 H -0.03 0.24 0.21 -0.55 8.41 8.29 3g1pA1 HIS 76 HA -0.10 0.23 0.48 -0.75 4.63 4.48 3g1pA1 HIS 76 HB2 -0.11 -0.08 0.08 -0.04 3.26 3.12 3g1pA1 HIS 76 HB3 -0.11 0.24 -0.00 -0.04 3.20 3.28 3g1pA1 HIS 76 HD2 -0.31 -0.04 -0.07 -0.04 6.97 6.51 3g1pA1 HIS 76 HE1 -1.31 0.04 -0.07 -0.04 7.75 6.36 3g1pA1 TYR 77 H 0.10 0.18 0.09 -0.55 8.29 8.10 3g1pA1 TYR 77 HA -0.09 0.26 0.55 -0.75 4.56 4.52 3g1pA1 TYR 77 HB2 -0.12 -0.01 0.03 -0.04 3.06 2.92 3g1pA1 TYR 77 HB3 -0.15 0.05 -0.15 -0.04 2.98 2.69 3g1pA1 TYR 77 HD2 -0.13 -0.04 -0.10 -0.04 7.15 6.84 3g1pA1 TYR 77 HE2 -0.03 0.12 -0.09 -0.04 6.85 6.81 3g1pA1 HIS 78 H -0.33 0.05 -0.20 -0.55 8.41 7.38 3g1pA1 HIS 78 HA 0.06 0.11 0.58 -0.75 4.63 4.63 3g1pA1 HIS 78 HB2 -0.17 0.04 0.02 -0.04 3.26 3.11 3g1pA1 HIS 78 HB3 0.16 -0.11 -0.01 -0.04 3.20 3.20 3g1pA1 HIS 78 HD2 0.08 0.05 0.04 -0.04 6.97 7.10 3g1pA1 HIS 78 HE1 -0.24 -0.05 -0.01 -0.04 7.75 7.40 3g1pA1 MET 79 H 0.17 0.17 0.18 -0.55 8.47 8.43 3g1pA1 MET 79 HA 0.12 0.13 0.31 -0.75 4.52 4.33 3g1pA1 MET 79 HB2 0.07 0.05 0.16 -0.04 2.15 2.39 3g1pA1 MET 79 HB3 0.06 -0.03 0.13 -0.04 2.03 2.15 3g1pA1 MET 79 HG2 0.01 0.05 0.01 -0.04 2.63 2.66 3g1pA1 MET 79 HG3 0.05 0.01 -0.12 -0.04 2.56 2.46 3g1pA1 MET 79 HE3 -0.04 0.00 0.01 -0.04 2.10 2.03 3g1pA1 ASP 80 H 0.14 0.04 -0.23 -0.55 8.40 7.80 3g1pA1 ASP 80 HA 0.00 0.19 0.41 -0.75 4.63 4.48 3g1pA1 ASP 80 HB2 -0.04 0.08 0.06 -0.04 2.71 2.77 3g1pA1 ASP 80 HB3 0.04 0.01 0.08 -0.04 2.70 2.80 3g1pA1 HIS 81 H 0.16 0.47 -0.52 -0.55 8.41 7.98 3g1pA1 HIS 81 HA -0.00 0.17 0.87 -0.75 4.63 4.92 3g1pA1 HIS 81 HB2 -0.28 0.13 0.01 -0.04 3.26 3.08 3g1pA1 HIS 81 HB3 -0.10 -0.04 0.17 -0.04 3.20 3.19 3g1pA1 HIS 81 HD2 0.10 -0.17 -0.24 -0.04 6.97 6.61 3g1pA1 HIS 81 HE1 0.36 0.01 -0.12 -0.04 7.75 7.95 3g1pA1 VAL 82 H 0.05 0.26 -0.10 -0.55 8.24 7.90 3g1pA1 VAL 82 HA -0.07 0.20 0.91 -0.75 4.13 4.41 3g1pA1 VAL 82 HB -0.04 -0.01 0.06 -0.04 2.12 2.08 3g1pA1 VAL 82 HG13 -0.21 0.00 -0.22 -0.04 0.97 0.51 3g1pA1 VAL 82 HG23 0.14 0.03 -0.22 -0.04 0.95 0.85 3g1pA1 GLN 83 H 0.06 0.33 0.12 -0.55 8.47 8.44 3g1pA1 GLN 83 HA 0.41 -0.03 0.29 -0.75 4.36 4.28 3g1pA1 GLN 83 HB2 0.13 -0.03 0.08 -0.04 2.15 2.29 3g1pA1 GLN 83 HB3 0.09 -0.02 0.14 -0.04 2.02 2.18 3g1pA1 GLN 83 HG2 -0.03 -0.08 0.11 -0.04 2.40 2.36 3g1pA1 GLN 83 HG3 -0.06 0.08 -0.16 -0.04 2.39 2.22 3g1pA1 GLN 83 HE21 -0.06 -0.09 0.04 -0.04 6.97 6.82 3g1pA1 GLN 83 HE22 -0.28 0.52 0.16 -0.04 7.69 8.04 3g1pA1 GLY 84 H 0.01 0.56 -0.26 -0.55 8.43 8.20 3g1pA1 GLY 84 HA2 0.10 0.00 0.36 -0.51 4.01 3.97 3g1pA1 GLY 84 HA3 0.02 0.16 0.17 -0.51 4.01 3.85 3g1pA1 LEU 85 H -0.04 0.54 -0.30 -0.55 8.37 8.02 3g1pA1 LEU 85 HA -0.16 0.08 0.58 -0.75 4.35 4.10 3g1pA1 LEU 85 HB2 -0.34 0.08 0.06 -0.04 1.64 1.39 3g1pA1 LEU 85 HB3 -0.29 -0.02 0.01 -0.04 1.64 1.30 3g1pA1 LEU 85 HG -0.30 -0.00 0.03 -0.04 1.64 1.32 3g1pA1 LEU 85 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 3g1pA1 LEU 85 HD23 -0.98 0.00 -0.10 -0.04 0.89 -0.23 3g1pA1 PHE 86 H 0.20 0.32 -0.17 -0.55 8.34 8.13 3g1pA1 PHE 86 HA -0.06 0.04 0.43 -0.75 4.62 4.27 3g1pA1 PHE 86 HB2 0.03 0.18 0.15 -0.04 3.15 3.47 3g1pA1 PHE 86 HB3 0.04 -0.04 0.03 -0.04 3.06 3.06 3g1pA1 PHE 86 HD2 0.03 0.12 0.07 -0.04 7.28 7.46 3g1pA1 PHE 86 HE2 0.01 -0.10 -0.09 -0.04 7.38 7.17 3g1pA1 PHE 86 HZ -0.02 -0.03 -0.16 -0.04 7.32 7.07 3g1pA1 PRO 87 HA 0.14 0.07 0.49 -0.51 4.44 4.63 3g1pA1 PRO 87 HB2 0.11 0.00 -0.07 -0.04 2.28 2.29 3g1pA1 PRO 87 HB3 0.11 -0.00 0.10 -0.04 2.02 2.19 3g1pA1 PRO 87 HG2 0.14 0.08 0.05 -0.04 2.03 2.25 3g1pA1 PRO 87 HG3 0.14 -0.01 0.03 -0.04 2.03 2.14 3g1pA1 PRO 87 HD2 0.13 0.30 -0.29 -0.04 3.68 3.78 3g1pA1 PRO 87 HD3 0.24 0.15 0.11 -0.04 3.65 4.11 3g1pA1 LEU 88 H 0.00 0.36 -0.66 -0.55 8.37 7.52 3g1pA1 LEU 88 HA 0.08 0.16 0.72 -0.75 4.35 4.56 3g1pA1 LEU 88 HB2 -0.01 0.13 0.03 -0.04 1.64 1.75 3g1pA1 LEU 88 HB3 0.10 -0.04 -0.06 -0.04 1.64 1.60 3g1pA1 LEU 88 HG 0.09 0.21 -0.04 -0.04 1.64 1.85 3g1pA1 LEU 88 HD13 0.26 -0.03 -0.13 -0.04 0.93 0.99 3g1pA1 LEU 88 HD23 0.17 -0.03 -0.28 -0.04 0.89 0.71 3g1pA1 ARG 89 H -0.22 0.34 0.02 -0.55 8.46 8.05 3g1pA1 ARG 89 HA -0.24 0.01 0.17 -0.75 4.34 3.52 3g1pA1 ARG 89 HB2 -0.76 0.06 -0.12 -0.04 1.90 1.04 3g1pA1 ARG 89 HB3 -0.41 0.01 0.10 -0.04 1.80 1.46 3g1pA1 ARG 89 HG2 -0.50 0.14 0.16 -0.04 1.67 1.43 3g1pA1 ARG 89 HG3 -1.86 -0.05 -0.06 -0.04 1.67 -0.34 3g1pA1 ARG 89 HD2 -1.04 0.17 -0.03 -0.04 3.22 2.28 3g1pA1 ARG 89 HD3 -0.45 -0.04 0.01 -0.04 3.22 2.69 3g1pA1 TRP 90 H -0.13 0.12 -0.41 -0.55 7.97 7.01 3g1pA1 TRP 90 HA 0.04 0.14 0.71 -0.75 4.62 4.75 3g1pA1 TRP 90 HB2 0.05 0.01 0.01 -0.04 3.23 3.26 3g1pA1 TRP 90 HB3 0.03 -0.02 0.16 -0.04 3.23 3.36 3g1pA1 TRP 90 HD1 0.06 0.02 -0.01 -0.04 7.22 7.25 3g1pA1 TRP 90 HE1 0.07 -0.04 -0.01 -0.04 10.20 10.17 3g1pA1 TRP 90 HE3 0.03 0.09 0.01 -0.04 7.59 7.68 3g1pA1 TRP 90 HZ2 0.02 -0.03 -0.01 -0.04 7.44 7.37 3g1pA1 TRP 90 HZ3 0.05 -0.02 -0.02 -0.04 7.13 7.10 3g1pA1 TRP 90 HH2 0.08 -0.05 -0.05 -0.04 7.19 7.13 3g1pA1 GLY 91 H 0.08 0.44 -0.41 -0.55 8.43 8.00 3g1pA1 GLY 91 HA2 0.12 0.03 0.45 -0.51 4.01 4.11 3g1pA1 GLY 91 HA3 0.09 0.05 0.30 -0.51 4.01 3.94 3g1pA1 VAL 92 H 0.07 0.16 0.16 -0.55 8.24 8.08 3g1pA1 VAL 92 HA 0.06 0.16 0.84 -0.75 4.13 4.43 3g1pA1 VAL 92 HB 0.04 -0.02 0.19 -0.04 2.12 2.29 3g1pA1 VAL 92 HG13 0.03 -0.01 -0.07 -0.04 0.97 0.88 3g1pA1 VAL 92 HG23 0.06 0.00 -0.04 -0.04 0.95 0.93 3g1pA1 GLY 93 H 0.03 0.32 0.17 -0.55 8.43 8.40 3g1pA1 GLY 93 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.80 3g1pA1 GLY 93 HA3 -0.01 0.12 0.48 -0.51 4.01 4.09 3g1pA1 ASP 94 H -0.04 0.08 0.10 -0.55 8.40 7.99 3g1pA1 ASP 94 HA -0.02 0.08 0.61 -0.75 4.63 4.55 3g1pA1 ASP 94 HB2 -0.06 0.00 0.09 -0.04 2.71 2.70 3g1pA1 ASP 94 HB3 -0.04 0.09 0.12 -0.04 2.70 2.83 3g1pA1 PRO 95 HA -0.05 0.28 0.51 -0.51 4.44 4.66 3g1pA1 PRO 95 HB2 -0.03 -0.05 -0.02 -0.04 2.28 2.14 3g1pA1 PRO 95 HB3 -0.03 0.05 0.01 -0.04 2.02 2.00 3g1pA1 PRO 95 HG2 -0.01 -0.02 0.08 -0.04 2.03 2.02 3g1pA1 PRO 95 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 3g1pA1 PRO 95 HD2 -0.03 0.04 0.22 -0.04 3.68 3.88 3g1pA1 PRO 95 HD3 -0.01 0.11 0.23 -0.04 3.65 3.94 3g1pA1 ILE 96 H -0.09 0.72 0.35 -0.55 8.25 8.68 3g1pA1 ILE 96 HA -0.14 0.25 0.93 -0.75 4.18 4.46 3g1pA1 ILE 96 HB -0.02 -0.07 0.07 -0.04 1.89 1.82 3g1pA1 ILE 96 HG12 -0.26 0.01 -0.10 -0.04 1.49 1.11 3g1pA1 ILE 96 HG13 -0.10 0.17 -0.17 -0.04 1.21 1.07 3g1pA1 ILE 96 HG23 0.01 0.02 -0.20 -0.04 0.93 0.71 3g1pA1 ILE 96 HD13 -0.02 -0.04 -0.13 -0.04 0.88 0.65 3g1pA1 PRO 97 HA -0.24 0.06 0.56 -0.51 4.44 4.31 3g1pA1 PRO 97 HB2 -0.20 -0.02 0.12 -0.04 2.28 2.13 3g1pA1 PRO 97 HB3 -1.26 -0.00 0.10 -0.04 2.02 0.82 3g1pA1 PRO 97 HG2 -0.13 0.07 0.16 -0.04 2.03 2.08 3g1pA1 PRO 97 HG3 -0.19 -0.01 0.07 -0.04 2.03 1.86 3g1pA1 PRO 97 HD2 -0.14 0.33 0.38 -0.04 3.68 4.21 3g1pA1 PRO 97 HD3 -0.12 0.30 0.22 -0.04 3.65 4.01 3g1pA1 VAL 98 H -0.18 0.64 0.33 -0.55 8.24 8.48 3g1pA1 VAL 98 HA 0.07 0.13 0.96 -0.75 4.13 4.53 3g1pA1 VAL 98 HB -0.29 -0.02 -0.01 -0.04 2.12 1.76 3g1pA1 VAL 98 HG13 0.09 -0.02 -0.22 -0.04 0.97 0.78 3g1pA1 VAL 98 HG23 -0.39 0.01 -0.17 -0.04 0.95 0.36 3g1pA1 TYR 99 H 0.26 0.70 0.22 -0.55 8.29 8.92 3g1pA1 TYR 99 HA 0.02 0.44 0.81 -0.75 4.56 5.08 3g1pA1 TYR 99 HB2 -0.03 -0.03 0.18 -0.04 3.06 3.14 3g1pA1 TYR 99 HB3 -0.15 -0.01 0.01 -0.04 2.98 2.79 3g1pA1 TYR 99 HD2 -0.30 0.13 -0.04 -0.04 7.15 6.90 3g1pA1 TYR 99 HE2 -0.11 0.00 -0.05 -0.04 6.85 6.65 3g1pA1 GLY 100 H 0.12 0.44 0.22 -0.55 8.43 8.66 3g1pA1 GLY 100 HA2 0.25 0.18 0.40 -0.51 4.01 4.34 3g1pA1 GLY 100 HA3 0.15 -0.00 0.33 -0.51 4.01 3.98 3g1pA1 PRO 101 HA -0.19 0.20 0.48 -0.51 4.44 4.42 3g1pA1 PRO 101 HB2 -0.49 -0.05 -0.13 -0.04 2.28 1.56 3g1pA1 PRO 101 HB3 -1.74 0.02 -0.04 -0.04 2.02 0.22 3g1pA1 PRO 101 HG2 0.06 -0.14 -0.02 -0.04 2.03 1.89 3g1pA1 PRO 101 HG3 -0.20 0.25 0.00 -0.04 2.03 2.04 3g1pA1 PRO 101 HD2 0.05 0.01 0.00 -0.04 3.68 3.70 3g1pA1 PRO 101 HD3 0.02 0.32 0.10 -0.04 3.65 4.05 3g1pA1 PRO 102 HA 0.01 0.19 0.41 -0.51 4.44 4.53 3g1pA1 PRO 102 HB2 0.01 -0.03 0.19 -0.04 2.28 2.41 3g1pA1 PRO 102 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 3g1pA1 PRO 102 HG2 0.03 -0.06 0.06 -0.04 2.03 2.02 3g1pA1 PRO 102 HG3 0.09 0.07 0.11 -0.04 2.03 2.26 3g1pA1 PRO 102 HD2 -0.13 0.01 0.15 -0.04 3.68 3.67 3g1pA1 PRO 102 HD3 0.16 0.44 0.29 -0.04 3.65 4.50 3g1pA1 ASP 103 H 0.05 0.57 -0.33 -0.55 8.40 8.13 3g1pA1 ASP 103 HA -0.04 -0.00 0.60 -0.75 4.63 4.44 3g1pA1 ASP 103 HB2 0.04 0.06 0.06 -0.04 2.71 2.83 3g1pA1 ASP 103 HB3 -0.15 0.09 0.12 -0.04 2.70 2.72 3g1pA1 GLU 104 H -0.03 0.11 0.20 -0.55 8.60 8.33 3g1pA1 GLU 104 HA 0.03 0.19 0.28 -0.75 4.29 4.03 3g1pA1 GLU 104 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.05 3g1pA1 GLU 104 HB3 -0.01 0.02 0.05 -0.04 1.99 2.01 3g1pA1 GLU 104 HG2 -0.02 0.03 0.10 -0.04 2.34 2.41 3g1pA1 GLU 104 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 3g1pA1 GLN 105 H -0.11 -0.07 -0.15 -0.55 8.47 7.60 3g1pA1 GLN 105 HA -0.10 0.20 0.62 -0.75 4.36 4.32 3g1pA1 GLN 105 HB2 -0.14 -0.04 0.06 -0.04 2.15 1.99 3g1pA1 GLN 105 HB3 -0.15 0.02 -0.06 -0.04 2.02 1.79 3g1pA1 GLN 105 HG2 -0.06 -0.00 -0.01 -0.04 2.40 2.29 3g1pA1 GLN 105 HG3 -0.06 0.06 -0.05 -0.04 2.39 2.30 3g1pA1 GLN 105 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 3g1pA1 GLN 105 HE22 -0.03 0.06 -0.09 -0.04 7.69 7.59 3g1pA1 GLY 106 H -0.54 -0.05 -0.14 -0.55 8.43 7.15 3g1pA1 GLY 106 HA2 -1.82 0.04 0.23 -0.51 4.01 1.94 3g1pA1 GLY 106 HA3 -2.14 0.09 0.49 -0.51 4.01 1.93 3g1pA1 CYS 107 H -0.60 0.20 0.11 -0.55 8.50 7.66 3g1pA1 CYS 107 HA -0.09 0.08 0.71 -0.75 4.58 4.53 3g1pA1 CYS 107 HB2 0.09 0.22 -0.09 -0.04 2.97 3.15 3g1pA1 CYS 107 HB3 0.07 -0.02 0.03 -0.04 2.97 3.00 3g1pA1 ASP 108 H -0.02 0.12 0.08 -0.55 8.40 8.03 3g1pA1 ASP 108 HA 0.02 0.06 0.33 -0.75 4.63 4.28 3g1pA1 ASP 108 HB2 0.07 -0.02 -0.04 -0.04 2.71 2.68 3g1pA1 ASP 108 HB3 0.34 0.09 0.09 -0.04 2.70 3.18 3g1pA1 ASP 109 H 0.20 0.14 0.18 -0.55 8.40 8.38 3g1pA1 ASP 109 HA 0.01 0.22 0.83 -0.75 4.63 4.94 3g1pA1 ASP 109 HB2 0.19 0.00 0.15 -0.04 2.71 3.01 3g1pA1 ASP 109 HB3 0.15 -0.01 0.03 -0.04 2.70 2.82 3g1pA1 LEU 110 H -0.07 0.49 -0.20 -0.55 8.37 8.04 3g1pA1 LEU 110 HA -0.09 0.15 0.27 -0.75 4.35 3.92 3g1pA1 LEU 110 HB2 -0.45 -0.10 0.10 -0.04 1.64 1.15 3g1pA1 LEU 110 HB3 -0.36 0.04 -0.10 -0.04 1.64 1.18 3g1pA1 LEU 110 HG -0.41 0.02 0.05 -0.04 1.64 1.26 3g1pA1 LEU 110 HD13 -0.20 -0.02 -0.02 -0.04 0.93 0.64 3g1pA1 LEU 110 HD23 -0.78 0.01 -0.07 -0.04 0.89 0.01 3g1pA1 PHE 111 H -0.21 0.12 -0.21 -0.55 8.34 7.48 3g1pA1 PHE 111 HA -0.26 0.10 0.33 -0.75 4.62 4.04 3g1pA1 PHE 111 HB2 -0.21 0.01 0.01 -0.04 3.15 2.92 3g1pA1 PHE 111 HB3 -0.18 0.04 -0.07 -0.04 3.06 2.81 3g1pA1 PHE 111 HD2 -0.67 0.07 -0.23 -0.04 7.28 6.41 3g1pA1 PHE 111 HE2 -0.75 0.08 -0.23 -0.04 7.38 6.44 3g1pA1 PHE 111 HZ -0.77 0.03 -0.07 -0.04 7.32 6.48 3g1pA1 LYS 112 H -0.00 0.01 -0.27 -0.55 8.42 7.60 3g1pA1 LYS 112 HA -0.08 0.08 0.43 -0.75 4.32 3.99 3g1pA1 LYS 112 HB2 -0.10 -0.04 0.06 -0.04 1.87 1.75 3g1pA1 LYS 112 HB3 -0.20 0.01 0.07 -0.04 1.79 1.62 3g1pA1 LYS 112 HG2 -1.01 0.02 -0.16 -0.04 1.46 0.27 3g1pA1 LYS 112 HG3 -0.24 0.01 0.08 -0.04 1.46 1.27 3g1pA1 LYS 112 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.55 3g1pA1 LYS 112 HD3 -0.11 -0.03 -0.01 -0.04 1.68 1.49 3g1pA1 LYS 112 HE2 -0.00 -0.03 -0.00 -0.04 2.99 2.91 3g1pA1 LYS 112 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.90 3g1pA1 HIS 113 H 0.07 0.44 -0.35 -0.55 8.41 8.02 3g1pA1 HIS 113 HA 0.20 0.14 0.85 -0.75 4.63 5.07 3g1pA1 HIS 113 HB2 0.24 0.04 0.15 -0.04 3.26 3.64 3g1pA1 HIS 113 HB3 0.58 -0.04 0.11 -0.04 3.20 3.81 3g1pA1 HIS 113 HD2 0.16 -0.07 -0.01 -0.04 6.97 7.01 3g1pA1 HIS 113 HE1 0.08 -0.02 -0.02 -0.04 7.75 7.75 3g1pA1 PRO 114 HA 0.06 0.08 0.47 -0.51 4.44 4.53 3g1pA1 PRO 114 HB2 0.10 0.26 0.06 -0.04 2.28 2.66 3g1pA1 PRO 114 HB3 0.34 0.00 0.09 -0.04 2.02 2.41 3g1pA1 PRO 114 HG2 0.07 0.07 0.03 -0.04 2.03 2.16 3g1pA1 PRO 114 HG3 0.09 -0.03 0.05 -0.04 2.03 2.10 3g1pA1 PRO 114 HD2 0.14 0.06 0.04 -0.04 3.68 3.88 3g1pA1 PRO 114 HD3 0.09 0.28 -0.48 -0.04 3.65 3.50 3g1pA1 GLY 115 H 0.03 0.03 -0.17 -0.55 8.43 7.78 3g1pA1 GLY 115 HA2 0.14 -0.04 0.31 -0.51 4.01 3.91 3g1pA1 GLY 115 HA3 -0.44 0.21 0.40 -0.51 4.01 3.67 3g1pA1 LEU 116 H -0.11 0.51 0.36 -0.55 8.37 8.58 3g1pA1 LEU 116 HA -0.02 0.08 0.48 -0.75 4.35 4.14 3g1pA1 LEU 116 HB2 -0.03 -0.01 -0.02 -0.04 1.64 1.54 3g1pA1 LEU 116 HB3 0.01 0.04 -0.07 -0.04 1.64 1.58 3g1pA1 LEU 116 HG -0.01 0.16 0.00 -0.04 1.64 1.76 3g1pA1 LEU 116 HD13 -0.04 0.00 -0.19 -0.04 0.93 0.66 3g1pA1 LEU 116 HD23 0.02 -0.01 -0.33 -0.04 0.89 0.53 3g1pA1 LEU 117 H -0.16 0.56 -0.26 -0.55 8.37 7.97 3g1pA1 LEU 117 HA -0.21 0.13 0.67 -0.75 4.35 4.19 3g1pA1 LEU 117 HB2 -0.32 0.07 0.10 -0.04 1.64 1.45 3g1pA1 LEU 117 HB3 -0.82 -0.07 -0.06 -0.04 1.64 0.65 3g1pA1 LEU 117 HG -0.20 -0.00 0.01 -0.04 1.64 1.41 3g1pA1 LEU 117 HD13 -0.20 -0.01 -0.01 -0.04 0.93 0.67 3g1pA1 LEU 117 HD23 -0.12 -0.00 -0.12 -0.04 0.89 0.60 3g1pA1 ASP 118 H -0.25 0.68 0.21 -0.55 8.40 8.50 3g1pA1 ASP 118 HA -0.10 0.18 0.90 -0.75 4.63 4.85 3g1pA1 ASP 118 HB2 -0.05 0.08 -0.12 -0.04 2.71 2.59 3g1pA1 ASP 118 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.64 3g1pA1 PHE 119 H 0.03 0.29 0.03 -0.55 8.34 8.14 3g1pA1 PHE 119 HA -0.02 0.23 0.58 -0.75 4.62 4.65 3g1pA1 PHE 119 HB2 -0.31 0.04 0.00 -0.04 3.15 2.83 3g1pA1 PHE 119 HB3 -0.24 0.01 0.07 -0.04 3.06 2.87 3g1pA1 PHE 119 HD2 0.12 0.07 -0.10 -0.04 7.28 7.34 3g1pA1 PHE 119 HE2 0.04 0.06 -0.11 -0.04 7.38 7.34 3g1pA1 PHE 119 HZ -0.10 -0.02 -0.09 -0.04 7.32 7.06 3g1pA1 SER 120 H -0.08 0.06 -0.42 -0.55 8.46 7.47 3g1pA1 SER 120 HA -0.15 0.12 0.45 -0.75 4.49 4.14 3g1pA1 SER 120 HB2 -0.21 0.01 0.11 -0.04 3.95 3.82 3g1pA1 SER 120 HB3 -0.15 -0.01 0.06 -0.04 3.93 3.78 3g1pA1 HIS 121 H -0.08 0.20 -0.44 -0.55 8.41 7.54 3g1pA1 HIS 121 HA -0.24 0.09 0.46 -0.75 4.63 4.18 3g1pA1 HIS 121 HB2 -0.61 0.25 -0.12 -0.04 3.26 2.75 3g1pA1 HIS 121 HB3 -1.27 -0.04 0.08 -0.04 3.20 1.92 3g1pA1 HIS 121 HD2 -0.28 0.02 -0.02 -0.04 6.97 6.65 3g1pA1 HIS 121 HE1 -0.15 0.00 -0.02 -0.04 7.75 7.54 3g1pA1 THR 122 H -0.10 0.36 -0.35 -0.55 8.28 7.65 3g1pA1 THR 122 HA 0.03 0.17 0.53 -0.75 4.39 4.37 3g1pA1 THR 122 HB 0.03 -0.01 0.02 -0.04 4.32 4.32 3g1pA1 THR 122 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.06 3g1pA1 VAL 123 H 0.13 0.44 0.28 -0.55 8.24 8.55 3g1pA1 VAL 123 HA -0.04 0.21 0.92 -0.75 4.13 4.46 3g1pA1 VAL 123 HB -0.03 0.01 0.08 -0.04 2.12 2.14 3g1pA1 VAL 123 HG13 -0.58 0.02 -0.16 -0.04 0.97 0.21 3g1pA1 VAL 123 HG23 0.42 0.00 -0.23 -0.04 0.95 1.10 3g1pA1 GLU 124 H 0.04 0.28 0.16 -0.55 8.60 8.54 3g1pA1 GLU 124 HA 0.10 0.20 0.94 -0.75 4.29 4.77 3g1pA1 GLU 124 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 3g1pA1 GLU 124 HB3 0.03 0.04 -0.01 -0.04 1.99 2.01 3g1pA1 GLU 124 HG2 0.05 0.02 -0.16 -0.04 2.34 2.22 3g1pA1 GLU 124 HG3 0.04 -0.02 -0.22 -0.04 2.34 2.10 3g1pA1 PRO 125 HA -0.74 0.07 0.32 -0.51 4.44 3.58 3g1pA1 PRO 125 HB2 0.01 0.01 0.08 -0.04 2.28 2.33 3g1pA1 PRO 125 HB3 -0.37 0.01 0.07 -0.04 2.02 1.68 3g1pA1 PRO 125 HG2 0.01 0.01 0.09 -0.04 2.03 2.09 3g1pA1 PRO 125 HG3 -0.26 0.02 0.06 -0.04 2.03 1.81 3g1pA1 PRO 125 HD2 0.02 0.09 0.19 -0.04 3.68 3.94 3g1pA1 PRO 125 HD3 0.11 0.17 0.22 -0.04 3.65 4.11 3g1pA1 PHE 126 H -0.71 0.70 0.31 -0.55 8.34 8.08 3g1pA1 PHE 126 HA -0.27 0.03 0.33 -0.75 4.62 3.96 3g1pA1 PHE 126 HB2 -0.09 0.15 -0.15 -0.04 3.15 3.01 3g1pA1 PHE 126 HB3 -0.10 -0.04 0.15 -0.04 3.06 3.04 3g1pA1 PHE 126 HD2 -0.39 0.04 -0.12 -0.04 7.28 6.76 3g1pA1 PHE 126 HE2 -0.25 -0.02 -0.05 -0.04 7.38 7.01 3g1pA1 PHE 126 HZ -0.10 -0.15 -0.28 -0.04 7.32 6.75 3g1pA1 VAL 127 H -0.03 0.47 -0.47 -0.55 8.24 7.66 3g1pA1 VAL 127 HA 0.08 0.10 0.94 -0.75 4.13 4.49 3g1pA1 VAL 127 HB 0.06 -0.04 0.12 -0.04 2.12 2.22 3g1pA1 VAL 127 HG13 0.08 0.02 -0.07 -0.04 0.97 0.95 3g1pA1 VAL 127 HG23 0.05 0.05 -0.13 -0.04 0.95 0.88 3g1pA1 VAL 128 H 0.08 0.11 0.11 -0.55 8.24 7.99 3g1pA1 VAL 128 HA 0.05 0.25 0.47 -0.75 4.13 4.14 3g1pA1 VAL 128 HB 0.05 -0.06 0.08 -0.04 2.12 2.14 3g1pA1 VAL 128 HG13 -0.04 -0.02 -0.18 -0.04 0.97 0.69 3g1pA1 VAL 128 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 3g1pA1 PHE 129 H -0.16 0.66 0.45 -0.55 8.34 8.75 3g1pA1 PHE 129 HA 0.01 0.13 0.58 -0.75 4.62 4.58 3g1pA1 PHE 129 HB2 0.04 -0.07 0.15 -0.04 3.15 3.23 3g1pA1 PHE 129 HB3 0.05 0.08 0.02 -0.04 3.06 3.16 3g1pA1 PHE 129 HD2 -0.08 0.11 -0.08 -0.04 7.28 7.18 3g1pA1 PHE 129 HE2 -0.30 -0.03 -0.16 -0.04 7.38 6.84 3g1pA1 PHE 129 HZ -0.27 -0.04 -0.16 -0.04 7.32 6.81 3g1pA1 ASP 130 H 0.15 0.20 0.15 -0.55 8.40 8.35 3g1pA1 ASP 130 HA -0.16 0.39 0.84 -0.75 4.63 4.95 3g1pA1 ASP 130 HB2 -0.01 0.03 -0.12 -0.04 2.71 2.58 3g1pA1 ASP 130 HB3 0.03 -0.01 0.10 -0.04 2.70 2.78 3g1pA1 LEU 131 H -0.20 0.76 0.17 -0.55 8.37 8.56 3g1pA1 LEU 131 HA -0.08 0.15 0.84 -0.75 4.35 4.51 3g1pA1 LEU 131 HB2 -0.21 0.01 0.11 -0.04 1.64 1.51 3g1pA1 LEU 131 HB3 -0.16 0.01 -0.03 -0.04 1.64 1.42 3g1pA1 LEU 131 HG -0.37 -0.00 -0.30 -0.04 1.64 0.93 3g1pA1 LEU 131 HD13 -0.30 -0.00 -0.15 -0.04 0.93 0.44 3g1pA1 LEU 131 HD23 -0.55 0.05 -0.08 -0.04 0.89 0.27 3g1pA1 GLN 132 H -0.00 0.22 -0.00 -0.55 8.47 8.13 3g1pA1 GLN 132 HA 0.03 0.03 0.30 -0.75 4.36 3.96 3g1pA1 GLN 132 HB2 0.07 0.12 -0.02 -0.04 2.15 2.27 3g1pA1 GLN 132 HB3 0.02 0.01 0.21 -0.04 2.02 2.22 3g1pA1 GLN 132 HG2 -0.01 0.02 0.01 -0.04 2.40 2.37 3g1pA1 GLN 132 HG3 -0.00 0.02 0.05 -0.04 2.39 2.42 3g1pA1 GLN 132 HE21 -0.04 0.06 -0.06 -0.04 6.97 6.88 3g1pA1 GLN 132 HE22 -0.02 0.04 0.00 -0.04 7.69 7.67 3g1pA1 GLY 133 H 0.02 0.03 -0.42 -0.55 8.43 7.52 3g1pA1 GLY 133 HA2 0.05 -0.03 0.23 -0.51 4.01 3.76 3g1pA1 GLY 133 HA3 0.24 0.17 0.60 -0.51 4.01 4.51 3g1pA1 LEU 134 H -0.03 0.56 -0.40 -0.55 8.37 7.96 3g1pA1 LEU 134 HA -0.63 0.13 0.65 -0.75 4.35 3.74 3g1pA1 LEU 134 HB2 -0.50 0.03 0.04 -0.04 1.64 1.17 3g1pA1 LEU 134 HB3 -0.24 0.00 0.13 -0.04 1.64 1.49 3g1pA1 LEU 134 HG -0.33 0.02 -0.28 -0.04 1.64 1.01 3g1pA1 LEU 134 HD13 -0.57 0.03 -0.14 -0.04 0.93 0.21 3g1pA1 LEU 134 HD23 -0.21 -0.02 -0.13 -0.04 0.89 0.50 3g1pA1 GLN 135 H -0.27 0.61 0.35 -0.55 8.47 8.62 3g1pA1 GLN 135 HA -0.21 0.15 0.79 -0.75 4.36 4.34 3g1pA1 GLN 135 HB2 -0.12 -0.01 0.17 -0.04 2.15 2.15 3g1pA1 GLN 135 HB3 -0.09 -0.02 -0.02 -0.04 2.02 1.84 3g1pA1 GLN 135 HG2 -0.13 0.12 0.07 -0.04 2.40 2.42 3g1pA1 GLN 135 HG3 -0.07 -0.03 -0.05 -0.04 2.39 2.20 3g1pA1 GLN 135 HE21 -0.05 -0.12 -0.23 -0.04 6.97 6.53 3g1pA1 GLN 135 HE22 -0.08 0.35 -0.35 -0.04 7.69 7.57 3g1pA1 VAL 136 H -0.44 0.74 0.39 -0.55 8.24 8.39 3g1pA1 VAL 136 HA -0.24 0.41 1.05 -0.75 4.13 4.60 3g1pA1 VAL 136 HB -1.75 -0.03 0.04 -0.04 2.12 0.34 3g1pA1 VAL 136 HG13 -0.28 -0.01 -0.23 -0.04 0.97 0.40 3g1pA1 VAL 136 HG23 -0.50 0.02 -0.25 -0.04 0.95 0.17 3g1pA1 THR 137 H -0.03 0.56 0.29 -0.55 8.28 8.55 3g1pA1 THR 137 HA -0.00 0.26 0.87 -0.75 4.39 4.76 3g1pA1 THR 137 HB -0.05 -0.11 0.09 -0.04 4.32 4.22 3g1pA1 THR 137 HG23 -0.26 0.03 -0.21 -0.04 1.22 0.74 3g1pA1 PRO 138 HA -0.29 0.29 0.66 -0.51 4.44 4.59 3g1pA1 PRO 138 HB2 -0.70 -0.12 -0.25 -0.04 2.28 1.17 3g1pA1 PRO 138 HB3 -0.29 0.03 -0.11 -0.04 2.02 1.61 3g1pA1 PRO 138 HG2 0.09 0.04 -0.01 -0.04 2.03 2.10 3g1pA1 PRO 138 HG3 0.55 0.02 -0.09 -0.04 2.03 2.48 3g1pA1 PRO 138 HD2 -0.04 0.01 0.16 -0.04 3.68 3.77 3g1pA1 PRO 138 HD3 0.27 0.30 0.12 -0.04 3.65 4.30 3g1pA1 LEU 139 H -0.55 0.71 0.24 -0.55 8.37 8.24 3g1pA1 LEU 139 HA -0.90 0.15 0.88 -0.75 4.35 3.73 3g1pA1 LEU 139 HB2 -0.23 -0.13 -0.05 -0.04 1.64 1.18 3g1pA1 LEU 139 HB3 -0.24 0.02 -0.07 -0.04 1.64 1.31 3g1pA1 LEU 139 HG -0.29 0.12 -0.34 -0.04 1.64 1.09 3g1pA1 LEU 139 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.65 3g1pA1 LEU 139 HD23 -0.67 0.04 -0.18 -0.04 0.89 0.04 3g1pA1 PRO 140 HA 0.06 0.17 0.64 -0.51 4.44 4.80 3g1pA1 PRO 140 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.23 3g1pA1 PRO 140 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 3g1pA1 PRO 140 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 3g1pA1 PRO 140 HG3 -0.27 0.05 0.08 -0.04 2.03 1.85 3g1pA1 PRO 140 HD2 -0.59 0.05 0.19 -0.04 3.68 3.28 3g1pA1 PRO 140 HD3 -1.09 0.18 0.15 -0.04 3.65 2.85 3g1pA1 LEU 141 H 0.04 0.55 0.42 -0.55 8.37 8.83 3g1pA1 LEU 141 HA -0.03 0.16 0.94 -0.75 4.35 4.66 3g1pA1 LEU 141 HB2 -0.08 0.04 -0.11 -0.04 1.64 1.45 3g1pA1 LEU 141 HB3 -0.08 -0.05 -0.00 -0.04 1.64 1.47 3g1pA1 LEU 141 HG -0.06 -0.01 -0.20 -0.04 1.64 1.32 3g1pA1 LEU 141 HD13 -0.09 -0.02 -0.46 -0.04 0.93 0.32 3g1pA1 LEU 141 HD23 -0.05 0.04 -0.18 -0.04 0.89 0.65 3g1pA1 ASN 142 H -0.03 0.22 0.10 -0.55 8.53 8.27 3g1pA1 ASN 142 HA 0.00 0.13 0.83 -0.75 4.76 4.97 3g1pA1 ASN 142 HB2 -0.01 0.13 0.04 -0.04 2.88 3.00 3g1pA1 ASN 142 HB3 -0.00 0.04 0.06 -0.04 2.79 2.84 3g1pA1 ASN 142 HD21 0.01 -0.08 -0.33 -0.04 7.03 6.58 3g1pA1 ASN 142 HD22 -0.00 0.24 -0.20 -0.04 7.74 7.74 3g1pA1 HIS 143 H 0.02 0.37 0.22 -0.55 8.41 8.47 3g1pA1 HIS 143 HA -0.12 0.09 0.73 -0.75 4.63 4.57 3g1pA1 HIS 143 HB2 -0.19 0.20 -0.43 -0.04 3.26 2.79 3g1pA1 HIS 143 HB3 -0.19 0.15 -0.07 -0.04 3.20 3.04 3g1pA1 HIS 143 HD2 -0.44 0.00 -0.07 -0.04 6.97 6.42 3g1pA1 HIS 143 HE1 -0.42 -0.06 -0.03 -0.04 7.75 7.20 3g1pA1 SER 144 H -0.77 0.08 0.14 -0.55 8.46 7.37 3g1pA1 SER 144 HA -0.11 0.13 0.32 -0.75 4.49 4.08 3g1pA1 SER 144 HB2 -0.05 0.03 0.09 -0.04 3.95 3.98 3g1pA1 SER 144 HB3 -0.14 -0.00 0.09 -0.04 3.93 3.84 3g1pA1 LYS 145 H -0.21 0.04 -0.22 -0.55 8.42 7.48 3g1pA1 LYS 145 HA -0.08 0.21 0.86 -0.75 4.32 4.56 3g1pA1 LYS 145 HB2 -0.15 -0.06 -0.07 -0.04 1.87 1.55 3g1pA1 LYS 145 HB3 -0.09 0.04 0.05 -0.04 1.79 1.75 3g1pA1 LYS 145 HG2 -0.15 0.13 -0.16 -0.04 1.46 1.24 3g1pA1 LYS 145 HG3 -1.10 -0.10 -0.09 -0.04 1.46 0.13 3g1pA1 LYS 145 HD2 -0.15 -0.14 -0.11 -0.04 1.69 1.25 3g1pA1 LYS 145 HD3 -0.08 0.06 0.02 -0.04 1.68 1.64 3g1pA1 LYS 145 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 3g1pA1 LYS 145 HE3 0.10 -0.09 -0.12 -0.04 2.99 2.84 3g1pA1 LEU 146 H -0.05 0.08 0.11 -0.55 8.37 7.96 3g1pA1 LEU 146 HA -0.04 0.10 0.54 -0.75 4.35 4.19 3g1pA1 LEU 146 HB2 -0.05 0.01 0.13 -0.04 1.64 1.69 3g1pA1 LEU 146 HB3 -0.07 -0.09 0.14 -0.04 1.64 1.58 3g1pA1 LEU 146 HG -0.34 0.04 -0.26 -0.04 1.64 1.03 3g1pA1 LEU 146 HD13 0.03 0.01 0.03 -0.04 0.93 0.95 3g1pA1 LEU 146 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.57 3g1pA1 THR 147 H -0.04 0.23 0.27 -0.55 8.28 8.19 3g1pA1 THR 147 HA -0.12 0.37 1.01 -0.75 4.39 4.90 3g1pA1 THR 147 HB -0.11 -0.03 0.04 -0.04 4.32 4.18 3g1pA1 THR 147 HG23 -0.35 0.02 -0.23 -0.04 1.22 0.62 3g1pA1 PHE 148 H -0.05 0.65 0.38 -0.55 8.34 8.76 3g1pA1 PHE 148 HA -0.23 0.19 1.02 -0.75 4.62 4.85 3g1pA1 PHE 148 HB2 -0.23 0.05 0.14 -0.04 3.15 3.06 3g1pA1 PHE 148 HB3 -0.61 0.10 0.02 -0.04 3.06 2.53 3g1pA1 PHE 148 HD2 -0.02 0.10 -0.25 -0.04 7.28 7.07 3g1pA1 PHE 148 HE2 -0.01 0.10 -0.17 -0.04 7.38 7.25 3g1pA1 PHE 148 HZ -0.02 0.03 -0.00 -0.04 7.32 7.29 3g1pA1 GLY 149 H -0.15 0.51 0.22 -0.55 8.43 8.45 3g1pA1 GLY 149 HA2 -0.01 0.17 0.86 -0.51 4.01 4.52 3g1pA1 GLY 149 HA3 -0.06 -0.00 0.45 -0.51 4.01 3.90 3g1pA1 TYR 150 H 0.19 0.50 0.29 -0.55 8.29 8.73 3g1pA1 TYR 150 HA -0.01 0.34 1.00 -0.75 4.56 5.14 3g1pA1 TYR 150 HB2 0.06 -0.08 -0.05 -0.04 3.06 2.95 3g1pA1 TYR 150 HB3 -0.01 0.06 -0.18 -0.04 2.98 2.80 3g1pA1 TYR 150 HD2 0.08 -0.03 -0.31 -0.04 7.15 6.86 3g1pA1 TYR 150 HE2 0.21 -0.03 -0.30 -0.04 6.85 6.69 3g1pA1 LEU 151 H 0.05 0.56 0.27 -0.55 8.37 8.71 3g1pA1 LEU 151 HA 0.11 0.22 1.04 -0.75 4.35 4.96 3g1pA1 LEU 151 HB2 0.22 -0.01 0.06 -0.04 1.64 1.87 3g1pA1 LEU 151 HB3 0.14 -0.08 0.11 -0.04 1.64 1.77 3g1pA1 LEU 151 HG 0.08 0.03 -0.19 -0.04 1.64 1.52 3g1pA1 LEU 151 HD13 0.13 0.02 -0.13 -0.04 0.93 0.90 3g1pA1 LEU 151 HD23 0.22 0.00 -0.11 -0.04 0.89 0.96 3g1pA1 LEU 152 H 0.04 0.80 0.36 -0.55 8.37 9.02 3g1pA1 LEU 152 HA -0.11 0.24 0.92 -0.75 4.35 4.64 3g1pA1 LEU 152 HB2 -0.02 -0.07 0.12 -0.04 1.64 1.62 3g1pA1 LEU 152 HB3 -0.12 -0.01 -0.05 -0.04 1.64 1.41 3g1pA1 LEU 152 HG 0.07 0.07 -0.19 -0.04 1.64 1.54 3g1pA1 LEU 152 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3g1pA1 LEU 152 HD23 -0.12 0.02 -0.24 -0.04 0.89 0.51 3g1pA1 GLU 153 H -0.17 0.60 0.31 -0.55 8.60 8.79 3g1pA1 GLU 153 HA -0.09 0.31 1.18 -0.75 4.29 4.94 3g1pA1 GLU 153 HB2 -0.03 -0.06 -0.21 -0.04 2.09 1.75 3g1pA1 GLU 153 HB3 -0.08 -0.07 0.08 -0.04 1.99 1.87 3g1pA1 GLU 153 HG2 -0.07 0.13 -0.09 -0.04 2.34 2.27 3g1pA1 GLU 153 HG3 -0.04 0.07 0.03 -0.04 2.34 2.35 3g1pA1 THR 154 H -0.14 0.56 0.31 -0.55 8.28 8.46 3g1pA1 THR 154 HA -0.25 0.22 0.84 -0.75 4.39 4.45 3g1pA1 THR 154 HB -0.16 -0.05 0.20 -0.04 4.32 4.27 3g1pA1 THR 154 HG23 -0.45 0.03 -0.14 -0.04 1.22 0.62 3g1pA1 ALA 155 H -0.14 0.15 0.16 -0.55 8.40 8.03 3g1pA1 ALA 155 HA -0.05 0.10 0.36 -0.75 4.34 4.01 3g1pA1 ALA 155 HB3 -0.03 -0.00 0.11 -0.04 1.41 1.44 3g1pA1 HIS 156 H -0.51 -0.06 -0.16 -0.55 8.41 7.14 3g1pA1 HIS 156 HA -0.00 0.33 1.06 -0.75 4.63 5.26 3g1pA1 HIS 156 HB2 0.01 0.03 0.10 -0.04 3.26 3.36 3g1pA1 HIS 156 HB3 0.01 0.01 -0.06 -0.04 3.20 3.12 3g1pA1 HIS 156 HD2 0.02 0.00 -0.04 -0.04 6.97 6.91 3g1pA1 HIS 156 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 3g1pA1 SER 157 H -0.12 -0.03 -0.05 -0.55 8.46 7.72 3g1pA1 SER 157 HA 0.06 0.27 1.02 -0.75 4.49 5.09 3g1pA1 SER 157 HB2 -0.02 -0.07 -0.00 -0.04 3.95 3.82 3g1pA1 SER 157 HB3 0.04 0.06 -0.03 -0.04 3.93 3.97 3g1pA1 ARG 158 H 0.02 0.21 0.21 -0.55 8.46 8.34 3g1pA1 ARG 158 HA -0.02 0.33 1.01 -0.75 4.34 4.91 3g1pA1 ARG 158 HB2 -0.01 0.04 -0.21 -0.04 1.90 1.68 3g1pA1 ARG 158 HB3 0.00 -0.07 0.18 -0.04 1.80 1.87 3g1pA1 ARG 158 HG2 0.02 -0.07 -0.22 -0.04 1.67 1.37 3g1pA1 ARG 158 HG3 0.01 -0.02 -0.07 -0.04 1.67 1.55 3g1pA1 ARG 158 HD2 -0.02 0.24 -0.64 -0.04 3.22 2.75 3g1pA1 ARG 158 HD3 -0.02 0.14 -0.22 -0.04 3.22 3.07 3g1pA1 VAL 159 H 0.01 0.72 0.38 -0.55 8.24 8.81 3g1pA1 VAL 159 HA 0.04 0.28 1.13 -0.75 4.13 4.82 3g1pA1 VAL 159 HB 0.05 -0.03 0.07 -0.04 2.12 2.16 3g1pA1 VAL 159 HG13 0.11 -0.01 -0.17 -0.04 0.97 0.86 3g1pA1 VAL 159 HG23 0.03 -0.02 -0.20 -0.04 0.95 0.72 3g1pA1 ALA 160 H 0.06 0.61 0.44 -0.55 8.40 8.97 3g1pA1 ALA 160 HA 0.13 0.32 1.22 -0.75 4.34 5.26 3g1pA1 ALA 160 HB3 0.07 -0.01 0.05 -0.04 1.41 1.48 3g1pA1 TRP 161 H 0.30 0.75 0.32 -0.55 7.97 8.78 3g1pA1 TRP 161 HA 0.05 0.14 0.94 -0.75 4.62 4.99 3g1pA1 TRP 161 HB2 0.07 0.03 -0.01 -0.04 3.23 3.28 3g1pA1 TRP 161 HB3 0.15 -0.04 0.23 -0.04 3.23 3.52 3g1pA1 TRP 161 HD1 0.13 -0.01 -0.16 -0.04 7.22 7.14 3g1pA1 TRP 161 HE1 0.15 -0.01 -0.16 -0.04 10.20 10.14 3g1pA1 TRP 161 HE3 0.03 0.04 -0.11 -0.04 7.59 7.51 3g1pA1 TRP 161 HZ2 0.09 -0.04 -0.31 -0.04 7.44 7.14 3g1pA1 TRP 161 HZ3 0.01 0.03 -0.14 -0.04 7.13 6.99 3g1pA1 TRP 161 HH2 0.03 0.13 -0.25 -0.04 7.19 7.06 3g1pA1 LEU 162 H -0.28 0.81 0.16 -0.55 8.37 8.50 3g1pA1 LEU 162 HA 0.01 0.14 0.91 -0.75 4.35 4.65 3g1pA1 LEU 162 HB2 -0.08 0.00 0.20 -0.04 1.64 1.72 3g1pA1 LEU 162 HB3 -0.05 -0.03 -0.01 -0.04 1.64 1.52 3g1pA1 LEU 162 HG 0.01 -0.03 -0.43 -0.04 1.64 1.14 3g1pA1 LEU 162 HD13 0.01 0.01 -0.15 -0.04 0.93 0.75 3g1pA1 LEU 162 HD23 0.02 0.04 -0.24 -0.04 0.89 0.66 3g1pA1 SER 163 H 0.07 0.46 0.04 -0.55 8.46 8.47 3g1pA1 SER 163 HA -0.12 -0.04 0.55 -0.75 4.49 4.13 3g1pA1 SER 163 HB2 -0.19 0.03 -0.33 -0.04 3.95 3.42 3g1pA1 SER 163 HB3 0.14 0.05 -0.12 -0.04 3.93 3.96 3g1pA1 ASP 164 H -0.50 0.08 0.04 -0.55 8.40 7.48 3g1pA1 ASP 164 HA -0.22 -0.01 0.42 -0.75 4.63 4.06 3g1pA1 ASP 164 HB2 -1.57 -0.00 0.08 -0.04 2.71 1.18 3g1pA1 ASP 164 HB3 -0.72 0.10 0.01 -0.04 2.70 2.04 3g1pA1 THR 165 H -0.18 0.15 0.26 -0.55 8.28 7.96 3g1pA1 THR 165 HA -0.15 0.33 0.63 -0.75 4.39 4.44 3g1pA1 THR 165 HB -0.13 0.02 -0.45 -0.04 4.32 3.72 3g1pA1 THR 165 HG23 -0.07 -0.02 -0.17 -0.04 1.22 0.92 3g1pA1 ALA 166 H -0.03 0.67 0.16 -0.55 8.40 8.66 3g1pA1 ALA 166 HA -0.01 -0.06 0.51 -0.75 4.34 4.02 3g1pA1 ALA 166 HB3 -0.01 -0.01 -0.40 -0.04 1.41 0.95 3g1pA1 GLY 167 H -0.01 0.04 -0.05 -0.55 8.43 7.87 3g1pA1 GLY 167 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 3g1pA1 GLY 167 HA3 -0.00 0.11 0.55 -0.51 4.01 4.16 3g1pA1 LEU 168 H 0.01 0.21 0.11 -0.55 8.37 8.14 3g1pA1 LEU 168 HA 0.00 0.19 0.76 -0.75 4.35 4.55 3g1pA1 LEU 168 HB2 0.03 -0.04 -0.01 -0.04 1.64 1.58 3g1pA1 LEU 168 HB3 0.03 0.06 -0.06 -0.04 1.64 1.63 3g1pA1 LEU 168 HG 0.01 -0.10 -0.43 -0.04 1.64 1.07 3g1pA1 LEU 168 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 3g1pA1 LEU 168 HD23 -0.01 0.04 -0.06 -0.04 0.89 0.82 3g1pA1 PRO 169 HA 0.02 0.08 0.52 -0.51 4.44 4.56 3g1pA1 PRO 169 HB2 0.06 -0.13 -0.04 -0.04 2.28 2.13 3g1pA1 PRO 169 HB3 0.04 0.05 0.06 -0.04 2.02 2.13 3g1pA1 PRO 169 HG2 0.02 0.20 -0.23 -0.04 2.03 1.99 3g1pA1 PRO 169 HG3 0.02 0.07 -0.20 -0.04 2.03 1.87 3g1pA1 PRO 169 HD2 0.02 0.24 0.19 -0.04 3.68 4.09 3g1pA1 PRO 169 HD3 0.00 0.06 0.04 -0.04 3.65 3.72 3g1pA1 GLU 170 H 0.03 0.16 0.17 -0.55 8.60 8.41 3g1pA1 GLU 170 HA 0.03 0.12 0.31 -0.75 4.29 3.99 3g1pA1 GLU 170 HB2 0.02 0.06 0.13 -0.04 2.09 2.25 3g1pA1 GLU 170 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 3g1pA1 GLU 170 HG2 0.01 0.02 -0.31 -0.04 2.34 2.01 3g1pA1 GLU 170 HG3 0.01 0.02 -0.03 -0.04 2.34 2.29 3g1pA1 LYS 171 H 0.05 0.09 -0.11 -0.55 8.42 7.89 3g1pA1 LYS 171 HA -0.01 0.11 0.42 -0.75 4.32 4.08 3g1pA1 LYS 171 HB2 -0.03 -0.01 0.07 -0.04 1.87 1.86 3g1pA1 LYS 171 HB3 0.09 0.01 0.00 -0.04 1.79 1.85 3g1pA1 LYS 171 HG2 -0.70 0.04 -0.12 -0.04 1.46 0.65 3g1pA1 LYS 171 HG3 -0.25 0.01 0.04 -0.04 1.46 1.22 3g1pA1 LYS 171 HD2 -0.18 -0.02 -0.01 -0.04 1.69 1.44 3g1pA1 LYS 171 HD3 -0.20 -0.00 -0.04 -0.04 1.68 1.39 3g1pA1 LYS 171 HE2 -0.34 0.02 -0.03 -0.04 2.99 2.59 3g1pA1 LYS 171 HE3 -1.57 0.04 -0.06 -0.04 2.99 1.36 3g1pA1 THR 172 H 0.16 0.09 -0.30 -0.55 8.28 7.68 3g1pA1 THR 172 HA 0.34 0.09 0.50 -0.75 4.39 4.57 3g1pA1 THR 172 HB 0.07 0.05 0.06 -0.04 4.32 4.47 3g1pA1 THR 172 HG23 0.02 0.01 -0.17 -0.04 1.22 1.04 3g1pA1 LEU 173 H 0.08 0.57 -0.16 -0.55 8.37 8.31 3g1pA1 LEU 173 HA 0.07 0.03 0.36 -0.75 4.35 4.06 3g1pA1 LEU 173 HB2 0.04 -0.01 -0.04 -0.04 1.64 1.59 3g1pA1 LEU 173 HB3 0.04 0.06 0.08 -0.04 1.64 1.78 3g1pA1 LEU 173 HG 0.03 0.03 -0.27 -0.04 1.64 1.40 3g1pA1 LEU 173 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 3g1pA1 LEU 173 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3g1pA1 LYS 174 H 0.06 0.58 -0.11 -0.55 8.42 8.40 3g1pA1 LYS 174 HA 0.03 0.04 0.40 -0.75 4.32 4.04 3g1pA1 LYS 174 HB2 0.02 -0.02 0.09 -0.04 1.87 1.91 3g1pA1 LYS 174 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 3g1pA1 LYS 174 HG2 -0.01 0.03 -0.17 -0.04 1.46 1.27 3g1pA1 LYS 174 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.42 3g1pA1 LYS 174 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.61 3g1pA1 LYS 174 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 3g1pA1 LYS 174 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 3g1pA1 LYS 174 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 3g1pA1 PHE 175 H 0.22 0.45 -0.30 -0.55 8.34 8.15 3g1pA1 PHE 175 HA 0.00 0.01 0.34 -0.75 4.62 4.21 3g1pA1 PHE 175 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 3g1pA1 PHE 175 HB3 0.20 0.06 0.15 -0.04 3.06 3.44 3g1pA1 PHE 175 HD2 0.07 0.01 -0.19 -0.04 7.28 7.12 3g1pA1 PHE 175 HE2 0.07 -0.01 -0.09 -0.04 7.38 7.32 3g1pA1 PHE 175 HZ 0.05 -0.02 -0.09 -0.04 7.32 7.23 3g1pA1 LEU 176 H 0.23 0.50 -0.24 -0.55 8.37 8.32 3g1pA1 LEU 176 HA 0.06 0.12 0.41 -0.75 4.35 4.18 3g1pA1 LEU 176 HB2 0.10 0.06 0.09 -0.04 1.64 1.84 3g1pA1 LEU 176 HB3 0.07 -0.03 -0.06 -0.04 1.64 1.58 3g1pA1 LEU 176 HG 0.29 0.05 -0.04 -0.04 1.64 1.90 3g1pA1 LEU 176 HD13 0.08 -0.04 -0.15 -0.04 0.93 0.78 3g1pA1 LEU 176 HD23 0.17 0.00 -0.08 -0.04 0.89 0.94 3g1pA1 ARG 177 H 0.02 0.48 -0.18 -0.55 8.46 8.23 3g1pA1 ARG 177 HA -0.01 0.13 0.44 -0.75 4.34 4.15 3g1pA1 ARG 177 HB2 0.01 -0.07 -0.03 -0.04 1.90 1.77 3g1pA1 ARG 177 HB3 -0.01 0.04 0.11 -0.04 1.80 1.90 3g1pA1 ARG 177 HG2 -0.02 -0.02 -0.17 -0.04 1.67 1.42 3g1pA1 ARG 177 HG3 -0.00 0.26 0.02 -0.04 1.67 1.91 3g1pA1 ARG 177 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 3g1pA1 ARG 177 HD3 0.00 -0.08 -0.06 -0.04 3.22 3.04 3g1pA1 ASN 178 H -0.09 0.44 -0.32 -0.55 8.53 8.02 3g1pA1 ASN 178 HA -0.08 0.04 0.48 -0.75 4.76 4.44 3g1pA1 ASN 178 HB2 -0.18 0.08 0.07 -0.04 2.88 2.80 3g1pA1 ASN 178 HB3 -0.13 -0.09 0.06 -0.04 2.79 2.58 3g1pA1 ASN 178 HD21 -0.03 -0.11 -0.05 -0.04 7.03 6.79 3g1pA1 ASN 178 HD22 -0.06 -0.04 -0.10 -0.04 7.74 7.51 3g1pA1 ASN 179 H -0.21 0.33 -0.56 -0.55 8.53 7.53 3g1pA1 ASN 179 HA -0.17 0.08 0.72 -0.75 4.76 4.64 3g1pA1 ASN 179 HB2 -0.63 0.08 0.08 -0.04 2.88 2.37 3g1pA1 ASN 179 HB3 -0.25 -0.09 0.05 -0.04 2.79 2.47 3g1pA1 ASN 179 HD21 -0.62 -0.11 -0.13 -0.04 7.03 6.13 3g1pA1 ASN 179 HD22 -1.08 0.42 -0.05 -0.04 7.74 6.99 3g1pA1 GLN 180 H -0.07 0.10 -0.20 -0.55 8.47 7.75 3g1pA1 GLN 180 HA -0.03 0.25 0.21 -0.75 4.36 4.03 3g1pA1 GLN 180 HB2 -0.03 0.12 0.09 -0.04 2.15 2.29 3g1pA1 GLN 180 HB3 -0.03 -0.15 0.07 -0.04 2.02 1.87 3g1pA1 GLN 180 HG2 -0.02 -0.01 -0.36 -0.04 2.40 1.97 3g1pA1 GLN 180 HG3 -0.02 0.16 -0.17 -0.04 2.39 2.32 3g1pA1 GLN 180 HE21 -0.01 -0.11 0.01 -0.04 6.97 6.81 3g1pA1 GLN 180 HE22 -0.02 -0.07 -0.08 -0.04 7.69 7.47 3g1pA1 PRO 181 HA 0.00 0.05 0.53 -0.51 4.44 4.51 3g1pA1 PRO 181 HB2 0.01 -0.05 -0.26 -0.04 2.28 1.93 3g1pA1 PRO 181 HB3 0.03 -0.08 -0.08 -0.04 2.02 1.86 3g1pA1 PRO 181 HG2 0.02 -0.10 -0.02 -0.04 2.03 1.90 3g1pA1 PRO 181 HG3 0.05 0.04 0.01 -0.04 2.03 2.09 3g1pA1 PRO 181 HD2 -0.00 0.00 0.08 -0.04 3.68 3.72 3g1pA1 PRO 181 HD3 0.00 0.34 0.13 -0.04 3.65 4.08 3g1pA1 GLN 182 H 0.01 0.30 0.37 -0.55 8.47 8.60 3g1pA1 GLN 182 HA -0.01 0.10 0.62 -0.75 4.36 4.31 3g1pA1 GLN 182 HB2 0.02 -0.02 0.19 -0.04 2.15 2.30 3g1pA1 GLN 182 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 3g1pA1 GLN 182 HG2 0.01 -0.00 0.10 -0.04 2.40 2.47 3g1pA1 GLN 182 HG3 0.01 0.08 0.16 -0.04 2.39 2.60 3g1pA1 GLN 182 HE21 0.07 0.22 0.21 -0.04 6.97 7.42 3g1pA1 GLN 182 HE22 0.02 -0.03 0.10 -0.04 7.69 7.75 3g1pA1 VAL 183 H 0.01 0.31 0.13 -0.55 8.24 8.14 3g1pA1 VAL 183 HA -0.02 0.38 0.87 -0.75 4.13 4.61 3g1pA1 VAL 183 HB 0.03 -0.10 0.09 -0.04 2.12 2.10 3g1pA1 VAL 183 HG13 0.00 -0.01 -0.17 -0.04 0.97 0.75 3g1pA1 VAL 183 HG23 0.01 0.00 -0.17 -0.04 0.95 0.75 3g1pA1 MET 184 H -0.04 0.66 0.27 -0.55 8.47 8.81 3g1pA1 MET 184 HA 0.00 0.12 0.98 -0.75 4.52 4.87 3g1pA1 MET 184 HB2 -0.02 0.07 -0.09 -0.04 2.15 2.08 3g1pA1 MET 184 HB3 -0.05 -0.03 0.12 -0.04 2.03 2.03 3g1pA1 MET 184 HG2 -0.02 -0.07 -0.27 -0.04 2.63 2.23 3g1pA1 MET 184 HG3 -0.00 0.02 -0.08 -0.04 2.56 2.46 3g1pA1 MET 184 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 3g1pA1 VAL 185 H -0.04 0.76 0.29 -0.55 8.24 8.69 3g1pA1 VAL 185 HA -0.15 0.29 0.92 -0.75 4.13 4.43 3g1pA1 VAL 185 HB -0.36 -0.03 0.24 -0.04 2.12 1.94 3g1pA1 VAL 185 HG13 -0.76 -0.02 -0.18 -0.04 0.97 -0.03 3g1pA1 VAL 185 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 3g1pA1 MET 186 H -0.13 0.66 0.26 -0.55 8.47 8.72 3g1pA1 MET 186 HA -0.14 0.21 0.91 -0.75 4.52 4.75 3g1pA1 MET 186 HB2 -0.03 0.02 -0.28 -0.04 2.15 1.81 3g1pA1 MET 186 HB3 0.00 -0.01 -0.07 -0.04 2.03 1.91 3g1pA1 MET 186 HG2 0.02 -0.05 -0.21 -0.04 2.63 2.35 3g1pA1 MET 186 HG3 -0.03 0.09 -0.06 -0.04 2.56 2.51 3g1pA1 MET 186 HE3 0.05 0.00 -0.12 -0.04 2.10 1.99 3g1pA1 ASP 187 H -0.11 0.63 0.29 -0.55 8.40 8.66 3g1pA1 ASP 187 HA -0.00 0.06 0.45 -0.75 4.63 4.38 3g1pA1 ASP 187 HB2 -0.10 -0.02 0.36 -0.04 2.71 2.91 3g1pA1 ASP 187 HB3 -0.07 0.08 0.35 -0.04 2.70 3.02 3g1pA1 CYS 188 H 0.06 0.75 0.17 -0.55 8.50 8.93 3g1pA1 CYS 188 HA -0.06 0.07 0.45 -0.75 4.58 4.28 3g1pA1 CYS 188 HB2 0.07 0.07 -0.16 -0.04 2.97 2.90 3g1pA1 CYS 188 HB3 0.23 -0.00 0.11 -0.04 2.97 3.27 3g1pA1 SER 189 H -0.17 0.24 0.07 -0.55 8.46 8.05 3g1pA1 SER 189 HA -0.01 0.32 0.57 -0.75 4.49 4.62 3g1pA1 SER 189 HB2 -0.90 0.05 0.09 -0.04 3.95 3.14 3g1pA1 SER 189 HB3 -0.48 -0.15 0.10 -0.04 3.93 3.36 3g1pA1 HIS 190 H -0.37 0.35 0.06 -0.55 8.41 7.91 3g1pA1 HIS 190 HA -0.18 0.09 0.75 -0.75 4.63 4.54 3g1pA1 HIS 190 HB2 -0.22 -0.04 0.06 -0.04 3.26 3.03 3g1pA1 HIS 190 HB3 -0.17 0.08 0.05 -0.04 3.20 3.11 3g1pA1 HIS 190 HD2 -0.01 -0.00 -0.10 -0.04 6.97 6.81 3g1pA1 HIS 190 HE1 0.11 -0.11 -0.00 -0.04 7.75 7.71 3g1pA1 PRO 191 HA -1.10 0.14 0.58 -0.51 4.44 3.55 3g1pA1 PRO 191 HB2 -0.77 0.16 0.04 -0.04 2.28 1.67 3g1pA1 PRO 191 HB3 -0.53 0.05 0.13 -0.04 2.02 1.63 3g1pA1 PRO 191 HG2 -0.16 0.08 -0.03 -0.04 2.03 1.88 3g1pA1 PRO 191 HG3 -0.02 0.04 -0.08 -0.04 2.03 1.94 3g1pA1 PRO 191 HD2 -0.04 0.05 0.17 -0.04 3.68 3.83 3g1pA1 PRO 191 HD3 0.01 0.03 0.11 -0.04 3.65 3.76 3g1pA1 PRO 192 HA -0.29 -0.27 0.44 -0.51 4.44 3.81 3g1pA1 PRO 192 HB2 -0.17 0.07 0.04 -0.04 2.28 2.18 3g1pA1 PRO 192 HB3 -0.16 0.04 0.08 -0.04 2.02 1.94 3g1pA1 PRO 192 HG2 -0.25 0.11 0.07 -0.04 2.03 1.93 3g1pA1 PRO 192 HG3 -0.39 0.04 0.09 -0.04 2.03 1.73 3g1pA1 PRO 192 HD2 -1.73 0.14 0.19 -0.04 3.68 2.25 3g1pA1 PRO 192 HD3 -1.38 0.15 0.23 -0.04 3.65 2.60 3g1pA1 ARG 193 H -0.14 0.06 0.25 -0.55 8.46 8.07 3g1pA1 ARG 193 HA -0.10 0.18 0.84 -0.75 4.34 4.50 3g1pA1 ARG 193 HB2 -0.10 -0.04 -0.04 -0.04 1.90 1.68 3g1pA1 ARG 193 HB3 -0.10 0.05 -0.06 -0.04 1.80 1.66 3g1pA1 ARG 193 HG2 -0.16 0.19 -0.39 -0.04 1.67 1.26 3g1pA1 ARG 193 HG3 -0.14 -0.08 -0.08 -0.04 1.67 1.33 3g1pA1 ARG 193 HD2 -0.14 0.01 -0.07 -0.04 3.22 2.97 3g1pA1 ARG 193 HD3 -0.12 0.02 -0.03 -0.04 3.22 3.05 3g1pA1 ALA 194 H -0.06 0.26 0.10 -0.55 8.40 8.15 3g1pA1 ALA 194 HA -0.04 0.06 0.50 -0.75 4.34 4.11 3g1pA1 ALA 194 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 3g1pA1 ASP 195 H -0.03 0.04 -0.05 -0.55 8.40 7.81 3g1pA1 ASP 195 HA -0.04 0.14 0.21 -0.75 4.63 4.19 3g1pA1 ASP 195 HB2 -0.02 0.04 0.05 -0.04 2.71 2.74 3g1pA1 ASP 195 HB3 -0.02 -0.03 0.16 -0.04 2.70 2.77 3g1pA1 ALA 196 H -0.02 0.10 0.07 -0.55 8.40 8.00 3g1pA1 ALA 196 HA -0.02 0.10 0.26 -0.75 4.34 3.93 3g1pA1 ALA 196 HB3 -0.02 -0.06 -0.04 -0.04 1.41 1.24 3g1pA1 PRO 197 HA -0.03 0.05 0.32 -0.51 4.44 4.28 3g1pA1 PRO 197 HB2 0.10 -0.06 0.05 -0.04 2.28 2.34 3g1pA1 PRO 197 HB3 -0.08 -0.00 0.13 -0.04 2.02 2.02 3g1pA1 PRO 197 HG2 0.33 0.10 -0.03 -0.04 2.03 2.39 3g1pA1 PRO 197 HG3 -0.09 0.06 0.01 -0.04 2.03 1.98 3g1pA1 PRO 197 HD2 0.04 0.03 0.27 -0.04 3.68 3.98 3g1pA1 PRO 197 HD3 -0.01 0.13 0.48 -0.04 3.65 4.20 3g1pA1 ARG 198 H 0.02 0.08 0.14 -0.55 8.46 8.14 3g1pA1 ARG 198 HA -0.00 0.20 0.34 -0.75 4.34 4.12 3g1pA1 ARG 198 HB2 0.00 -0.04 0.09 -0.04 1.90 1.91 3g1pA1 ARG 198 HB3 -0.01 0.07 0.01 -0.04 1.80 1.82 3g1pA1 ARG 198 HG2 -0.01 0.04 -0.04 -0.04 1.67 1.61 3g1pA1 ARG 198 HG3 -0.01 -0.07 0.07 -0.04 1.67 1.62 3g1pA1 ARG 198 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 3g1pA1 ARG 198 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.21 3g1pA1 ASN 199 H 0.05 -0.04 0.07 -0.55 8.53 8.07 3g1pA1 ASN 199 HA -0.05 0.33 0.93 -0.75 4.76 5.21 3g1pA1 ASN 199 HB2 -0.00 -0.04 0.05 -0.04 2.88 2.85 3g1pA1 ASN 199 HB3 -0.27 -0.02 -0.01 -0.04 2.79 2.45 3g1pA1 ASN 199 HD21 -0.07 0.06 -0.05 -0.04 7.03 6.92 3g1pA1 ASN 199 HD22 -0.02 -0.03 -0.05 -0.04 7.74 7.61 3g1pA1 HIS 200 H 0.12 0.05 -0.00 -0.55 8.41 8.03 3g1pA1 HIS 200 HA -0.06 0.30 0.58 -0.75 4.63 4.70 3g1pA1 HIS 200 HB2 -0.02 -0.06 0.02 -0.04 3.26 3.17 3g1pA1 HIS 200 HB3 -0.17 0.01 0.07 -0.04 3.20 3.07 3g1pA1 HIS 200 HD2 0.14 -0.05 -0.10 -0.04 6.97 6.92 3g1pA1 HIS 200 HE1 -0.13 -0.03 -0.00 -0.04 7.75 7.55 3g1pA1 CYS 201 H 0.01 0.46 0.28 -0.55 8.50 8.69 3g1pA1 CYS 201 HA 0.01 0.02 0.49 -0.75 4.58 4.34 3g1pA1 CYS 201 HB2 -0.03 0.28 0.19 -0.04 2.97 3.37 3g1pA1 CYS 201 HB3 -0.04 0.07 0.11 -0.04 2.97 3.07 3g1pA1 ASP 202 H -0.03 0.15 0.28 -0.55 8.40 8.25 3g1pA1 ASP 202 HA -0.19 0.20 0.82 -0.75 4.63 4.71 3g1pA1 ASP 202 HB2 -0.19 0.29 -0.03 -0.04 2.71 2.74 3g1pA1 ASP 202 HB3 -0.04 0.06 0.10 -0.04 2.70 2.78 3g1pA1 LEU 203 H -0.44 0.37 -0.06 -0.55 8.37 7.69 3g1pA1 LEU 203 HA -0.18 0.10 0.24 -0.75 4.35 3.76 3g1pA1 LEU 203 HB2 -0.51 0.11 0.10 -0.04 1.64 1.31 3g1pA1 LEU 203 HB3 -0.40 -0.06 0.10 -0.04 1.64 1.24 3g1pA1 LEU 203 HG -0.16 -0.03 -0.15 -0.04 1.64 1.26 3g1pA1 LEU 203 HD13 -0.04 0.01 0.02 -0.04 0.93 0.87 3g1pA1 LEU 203 HD23 -0.04 0.02 -0.00 -0.04 0.89 0.83 3g1pA1 ASN 204 H -0.17 0.03 -0.13 -0.55 8.53 7.71 3g1pA1 ASN 204 HA -0.09 0.13 0.45 -0.75 4.76 4.49 3g1pA1 ASN 204 HB2 -0.09 0.00 0.13 -0.04 2.88 2.89 3g1pA1 ASN 204 HB3 -0.06 0.06 0.04 -0.04 2.79 2.79 3g1pA1 ASN 204 HD21 -0.07 0.02 -0.04 -0.04 7.03 6.90 3g1pA1 ASN 204 HD22 -0.08 0.40 0.16 -0.04 7.74 8.18 3g1pA1 THR 205 H -0.07 0.11 -0.26 -0.55 8.28 7.51 3g1pA1 THR 205 HA -0.02 0.09 0.50 -0.75 4.39 4.20 3g1pA1 THR 205 HB -0.03 0.03 0.20 -0.04 4.32 4.48 3g1pA1 THR 205 HG23 -0.01 -0.01 -0.06 -0.04 1.22 1.10 3g1pA1 VAL 206 H -0.04 0.41 -0.07 -0.55 8.24 7.99 3g1pA1 VAL 206 HA 0.04 0.03 0.46 -0.75 4.13 3.90 3g1pA1 VAL 206 HB 0.02 0.06 0.07 -0.04 2.12 2.23 3g1pA1 VAL 206 HG13 0.23 0.01 -0.16 -0.04 0.97 1.01 3g1pA1 VAL 206 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 3g1pA1 LEU 207 H -0.06 0.54 -0.14 -0.55 8.37 8.16 3g1pA1 LEU 207 HA 0.03 0.07 0.40 -0.75 4.35 4.10 3g1pA1 LEU 207 HB2 -0.07 0.05 0.17 -0.04 1.64 1.75 3g1pA1 LEU 207 HB3 -0.06 -0.01 -0.00 -0.04 1.64 1.52 3g1pA1 LEU 207 HG -0.24 0.13 0.07 -0.04 1.64 1.55 3g1pA1 LEU 207 HD13 -0.13 -0.03 -0.04 -0.04 0.93 0.69 3g1pA1 LEU 207 HD23 -0.67 0.00 -0.02 -0.04 0.89 0.16 3g1pA1 ALA 208 H -0.01 0.52 -0.15 -0.55 8.40 8.23 3g1pA1 ALA 208 HA 0.02 0.03 0.42 -0.75 4.34 4.05 3g1pA1 ALA 208 HB3 0.00 0.01 0.12 -0.04 1.41 1.50 3g1pA1 LEU 209 H 0.04 0.52 -0.18 -0.55 8.37 8.20 3g1pA1 LEU 209 HA 0.03 0.01 0.46 -0.75 4.35 4.10 3g1pA1 LEU 209 HB2 0.05 0.13 0.14 -0.04 1.64 1.91 3g1pA1 LEU 209 HB3 0.04 -0.03 -0.00 -0.04 1.64 1.60 3g1pA1 LEU 209 HG 0.02 0.15 0.06 -0.04 1.64 1.83 3g1pA1 LEU 209 HD13 0.01 -0.05 -0.14 -0.04 0.93 0.72 3g1pA1 LEU 209 HD23 0.02 -0.04 -0.01 -0.04 0.89 0.82 3g1pA1 ASN 210 H 0.11 0.55 -0.17 -0.55 8.53 8.48 3g1pA1 ASN 210 HA 0.05 -0.05 0.50 -0.75 4.76 4.51 3g1pA1 ASN 210 HB2 0.18 0.04 0.07 -0.04 2.88 3.13 3g1pA1 ASN 210 HB3 0.29 0.07 0.00 -0.04 2.79 3.11 3g1pA1 ASN 210 HD21 -0.12 0.51 -0.02 -0.04 7.03 7.35 3g1pA1 ASN 210 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.59 3g1pA1 GLN 211 H 0.07 0.41 -0.31 -0.55 8.47 8.10 3g1pA1 GLN 211 HA 0.06 0.05 0.53 -0.75 4.36 4.24 3g1pA1 GLN 211 HB2 0.03 0.19 0.13 -0.04 2.15 2.46 3g1pA1 GLN 211 HB3 0.03 -0.06 0.02 -0.04 2.02 1.97 3g1pA1 GLN 211 HG2 0.04 -0.05 0.03 -0.04 2.40 2.39 3g1pA1 GLN 211 HG3 0.06 0.27 0.05 -0.04 2.39 2.72 3g1pA1 GLN 211 HE21 0.01 -0.07 -0.06 -0.04 6.97 6.81 3g1pA1 GLN 211 HE22 0.02 0.01 -0.11 -0.04 7.69 7.57 3g1pA1 VAL 212 H 0.04 0.27 -0.39 -0.55 8.24 7.61 3g1pA1 VAL 212 HA 0.02 0.10 0.63 -0.75 4.13 4.12 3g1pA1 VAL 212 HB 0.03 0.11 0.16 -0.04 2.12 2.38 3g1pA1 VAL 212 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 3g1pA1 VAL 212 HG23 0.02 -0.02 -0.03 -0.04 0.95 0.88 3g1pA1 ILE 213 H 0.03 0.42 0.16 -0.55 8.25 8.31 3g1pA1 ILE 213 HA 0.01 0.08 0.30 -0.75 4.18 3.82 3g1pA1 ILE 213 HB 0.02 -0.08 0.02 -0.04 1.89 1.81 3g1pA1 ILE 213 HG12 0.03 0.00 -0.16 -0.04 1.49 1.32 3g1pA1 ILE 213 HG13 0.03 -0.01 0.00 -0.04 1.21 1.20 3g1pA1 ILE 213 HG23 0.01 0.02 -0.25 -0.04 0.93 0.66 3g1pA1 ILE 213 HD13 0.04 -0.04 -0.12 -0.04 0.88 0.72 3g1pA1 ARG 214 H 0.02 0.35 -0.07 -0.55 8.46 8.21 3g1pA1 ARG 214 HA 0.01 0.08 0.24 -0.75 4.34 3.91 3g1pA1 ARG 214 HB2 -0.00 0.17 -0.20 -0.04 1.90 1.83 3g1pA1 ARG 214 HB3 0.00 -0.10 0.11 -0.04 1.80 1.76 3g1pA1 ARG 214 HG2 0.02 -0.03 -0.06 -0.04 1.67 1.56 3g1pA1 ARG 214 HG3 0.02 0.08 -0.48 -0.04 1.67 1.25 3g1pA1 ARG 214 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 3g1pA1 ARG 214 HD3 0.00 0.02 -0.08 -0.04 3.22 3.12 3g1pA1 SER 215 H -0.03 -0.10 -0.29 -0.55 8.46 7.50 3g1pA1 SER 215 HA -0.03 0.27 0.56 -0.75 4.49 4.53 3g1pA1 SER 215 HB2 -0.03 0.01 -0.03 -0.04 3.95 3.85 3g1pA1 SER 215 HB3 -0.08 -0.15 -0.06 -0.04 3.93 3.60 3g1pA1 PRO 216 HA -0.06 0.09 0.49 -0.51 4.44 4.44 3g1pA1 PRO 216 HB2 -0.03 -0.06 0.09 -0.04 2.28 2.24 3g1pA1 PRO 216 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.06 3g1pA1 PRO 216 HG2 -0.02 0.14 0.16 -0.04 2.03 2.26 3g1pA1 PRO 216 HG3 -0.02 -0.04 0.12 -0.04 2.03 2.05 3g1pA1 PRO 216 HD2 -0.03 0.28 0.31 -0.04 3.68 4.19 3g1pA1 PRO 216 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 3g1pA1 ARG 217 H -0.09 0.17 -0.42 -0.55 8.46 7.58 3g1pA1 ARG 217 HA -0.11 0.17 0.76 -0.75 4.34 4.40 3g1pA1 ARG 217 HB2 -0.03 0.02 -0.13 -0.04 1.90 1.71 3g1pA1 ARG 217 HB3 -0.04 0.10 0.25 -0.04 1.80 2.07 3g1pA1 ARG 217 HG2 -0.04 -0.08 -0.27 -0.04 1.67 1.24 3g1pA1 ARG 217 HG3 -0.03 0.01 -0.05 -0.04 1.67 1.56 3g1pA1 ARG 217 HD2 -0.00 0.01 -0.04 -0.04 3.22 3.14 3g1pA1 ARG 217 HD3 -0.00 -0.02 -0.05 -0.04 3.22 3.11 3g1pA1 VAL 218 H -0.31 0.81 0.24 -0.55 8.24 8.43 3g1pA1 VAL 218 HA -0.12 0.17 1.04 -0.75 4.13 4.47 3g1pA1 VAL 218 HB -0.75 0.03 0.18 -0.04 2.12 1.53 3g1pA1 VAL 218 HG13 0.05 -0.03 -0.16 -0.04 0.97 0.80 3g1pA1 VAL 218 HG23 -0.30 0.02 -0.11 -0.04 0.95 0.51 3g1pA1 ILE 219 H -0.05 0.72 0.29 -0.55 8.25 8.66 3g1pA1 ILE 219 HA 0.02 0.22 0.93 -0.75 4.18 4.60 3g1pA1 ILE 219 HB -0.06 -0.06 0.07 -0.04 1.89 1.81 3g1pA1 ILE 219 HG12 -0.01 0.03 -0.25 -0.04 1.49 1.23 3g1pA1 ILE 219 HG13 -0.03 -0.00 -0.41 -0.04 1.21 0.73 3g1pA1 ILE 219 HG23 -0.03 -0.00 -0.23 -0.04 0.93 0.62 3g1pA1 ILE 219 HD13 -0.01 -0.00 -0.16 -0.04 0.88 0.66 3g1pA1 LEU 220 H 0.08 0.74 0.41 -0.55 8.37 9.05 3g1pA1 LEU 220 HA 0.06 0.19 0.65 -0.75 4.35 4.49 3g1pA1 LEU 220 HB2 0.13 -0.06 0.18 -0.04 1.64 1.85 3g1pA1 LEU 220 HB3 0.23 0.03 0.06 -0.04 1.64 1.91 3g1pA1 LEU 220 HG 0.22 0.15 0.02 -0.04 1.64 1.99 3g1pA1 LEU 220 HD13 0.32 -0.02 -0.09 -0.04 0.93 1.11 3g1pA1 LEU 220 HD23 0.21 -0.01 -0.16 -0.04 0.89 0.89 3g1pA1 THR 221 H 0.01 0.64 0.33 -0.55 8.28 8.71 3g1pA1 THR 221 HA 0.03 0.19 0.72 -0.75 4.39 4.58 3g1pA1 THR 221 HB -0.12 0.07 -0.23 -0.04 4.32 4.00 3g1pA1 THR 221 HG23 -0.23 0.00 -0.35 -0.04 1.22 0.60 3g1pA1 HIS 222 H 0.05 0.17 -0.01 -0.55 8.41 8.08 3g1pA1 HIS 222 HA 0.01 0.07 -0.15 -0.75 4.63 3.81 3g1pA1 HIS 222 HB2 0.00 -0.02 -0.22 -0.04 3.26 2.98 3g1pA1 HIS 222 HB3 -0.03 -0.00 0.19 -0.04 3.20 3.31 3g1pA1 HIS 222 HD2 0.19 0.07 -0.01 -0.04 6.97 7.18 3g1pA1 HIS 222 HE1 -0.56 -0.07 0.04 -0.04 7.75 7.12 3g1pA1 ILE 223 H 0.04 0.59 0.00 -0.55 8.25 8.33 3g1pA1 ILE 223 HA 0.22 0.22 0.26 -0.75 4.18 4.12 3g1pA1 ILE 223 HB 0.06 -0.02 0.06 -0.04 1.89 1.95 3g1pA1 ILE 223 HG12 0.07 -0.06 -0.10 -0.04 1.49 1.36 3g1pA1 ILE 223 HG13 0.03 0.08 -0.07 -0.04 1.21 1.21 3g1pA1 ILE 223 HG23 0.06 0.03 -0.17 -0.04 0.93 0.80 3g1pA1 ILE 223 HD13 0.16 0.04 -0.28 -0.04 0.88 0.76 3g1pA1 SER 224 H 0.15 0.54 0.41 -0.55 8.46 9.01 3g1pA1 SER 224 HA 0.10 0.04 0.63 -0.75 4.49 4.51 3g1pA1 SER 224 HB2 0.21 -0.12 0.18 -0.04 3.95 4.18 3g1pA1 SER 224 HB3 0.06 0.08 0.20 -0.04 3.93 4.23 3g1pA1 HIS 225 H 0.38 0.19 0.16 -0.55 8.41 8.60 3g1pA1 HIS 225 HA 0.07 0.17 0.39 -0.75 4.63 4.51 3g1pA1 HIS 225 HB2 0.06 -0.08 0.11 -0.04 3.26 3.30 3g1pA1 HIS 225 HB3 0.06 0.17 0.17 -0.04 3.20 3.56 3g1pA1 HIS 225 HD2 0.07 -0.09 0.15 -0.04 6.97 7.07 3g1pA1 HIS 225 HE1 0.04 0.04 0.02 -0.04 7.75 7.80 3g1pA1 GLN 226 H -0.03 0.09 -0.14 -0.55 8.47 7.84 3g1pA1 GLN 226 HA -0.10 0.06 0.46 -0.75 4.36 4.03 3g1pA1 GLN 226 HB2 0.05 0.02 0.09 -0.04 2.15 2.27 3g1pA1 GLN 226 HB3 0.01 0.08 0.05 -0.04 2.02 2.12 3g1pA1 GLN 226 HG2 -0.08 0.08 0.04 -0.04 2.40 2.40 3g1pA1 GLN 226 HG3 -0.42 -0.05 0.03 -0.04 2.39 1.92 3g1pA1 GLN 226 HE21 0.17 0.01 0.04 -0.04 6.97 7.15 3g1pA1 GLN 226 HE22 0.02 0.05 0.03 -0.04 7.69 7.75 3g1pA1 PHE 227 H 0.24 0.13 -0.18 -0.55 8.34 7.98 3g1pA1 PHE 227 HA 0.08 0.04 0.48 -0.75 4.62 4.47 3g1pA1 PHE 227 HB2 0.01 0.03 0.13 -0.04 3.15 3.28 3g1pA1 PHE 227 HB3 0.05 0.10 0.09 -0.04 3.06 3.26 3g1pA1 PHE 227 HD2 -0.00 0.01 -0.03 -0.04 7.28 7.22 3g1pA1 PHE 227 HE2 -0.11 0.03 -0.07 -0.04 7.38 7.18 3g1pA1 PHE 227 HZ 0.01 0.01 -0.08 -0.04 7.32 7.21 3g1pA1 ASP 228 H 0.15 0.47 -0.16 -0.55 8.40 8.32 3g1pA1 ASP 228 HA -0.04 0.10 0.33 -0.75 4.63 4.27 3g1pA1 ASP 228 HB2 0.10 -0.03 0.10 -0.04 2.71 2.83 3g1pA1 ASP 228 HB3 0.06 -0.05 -0.11 -0.04 2.70 2.56 3g1pA1 ALA 229 H 0.10 0.49 -0.15 -0.55 8.40 8.29 3g1pA1 ALA 229 HA 0.03 0.01 0.48 -0.75 4.34 4.10 3g1pA1 ALA 229 HB3 0.05 -0.02 0.15 -0.04 1.41 1.56 3g1pA1 TRP 230 H 0.33 0.46 -0.17 -0.55 7.97 8.04 3g1pA1 TRP 230 HA 0.04 0.01 0.44 -0.75 4.62 4.34 3g1pA1 TRP 230 HB2 0.12 -0.02 0.16 -0.04 3.23 3.45 3g1pA1 TRP 230 HB3 0.25 0.12 0.21 -0.04 3.23 3.76 3g1pA1 TRP 230 HD1 0.05 -0.03 0.03 -0.04 7.22 7.23 3g1pA1 TRP 230 HE1 0.04 -0.00 0.00 -0.04 10.20 10.20 3g1pA1 TRP 230 HE3 0.18 0.09 -0.21 -0.04 7.59 7.61 3g1pA1 TRP 230 HZ2 0.04 -0.01 -0.00 -0.04 7.44 7.42 3g1pA1 TRP 230 HZ3 0.17 0.04 -0.17 -0.04 7.13 7.14 3g1pA1 TRP 230 HH2 0.06 0.08 -0.05 -0.04 7.19 7.24 3g1pA1 LEU 231 H 0.24 0.60 -0.08 -0.55 8.37 8.59 3g1pA1 LEU 231 HA -0.04 0.14 0.47 -0.75 4.35 4.17 3g1pA1 LEU 231 HB2 -0.05 0.08 0.12 -0.04 1.64 1.75 3g1pA1 LEU 231 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.59 3g1pA1 LEU 231 HG -0.12 -0.00 0.00 -0.04 1.64 1.48 3g1pA1 LEU 231 HD13 -0.66 -0.03 -0.14 -0.04 0.93 0.05 3g1pA1 LEU 231 HD23 0.11 0.01 -0.04 -0.04 0.89 0.92 3g1pA1 MET 232 H -0.02 0.30 -0.49 -0.55 8.47 7.71 3g1pA1 MET 232 HA -0.06 0.05 0.49 -0.75 4.52 4.25 3g1pA1 MET 232 HB2 -0.05 0.16 0.14 -0.04 2.15 2.36 3g1pA1 MET 232 HB3 -0.06 -0.07 0.08 -0.04 2.03 1.94 3g1pA1 MET 232 HG2 -0.07 -0.01 0.01 -0.04 2.63 2.52 3g1pA1 MET 232 HG3 -0.03 0.25 0.03 -0.04 2.56 2.77 3g1pA1 MET 232 HE3 -0.02 -0.01 0.04 -0.04 2.10 2.07 3g1pA1 GLU 233 H -0.22 0.42 -0.38 -0.55 8.60 7.88 3g1pA1 GLU 233 HA -0.15 0.16 0.87 -0.75 4.29 4.42 3g1pA1 GLU 233 HB2 -0.22 0.04 0.07 -0.04 2.09 1.94 3g1pA1 GLU 233 HB3 -0.17 -0.07 0.14 -0.04 1.99 1.85 3g1pA1 GLU 233 HG2 -0.09 0.04 -0.11 -0.04 2.34 2.14 3g1pA1 GLU 233 HG3 -0.09 -0.04 -0.33 -0.04 2.34 1.84 3g1pA1 ASN 234 H -0.43 0.29 0.02 -0.55 8.53 7.87 3g1pA1 ASN 234 HA -0.38 0.09 0.88 -0.75 4.76 4.59 3g1pA1 ASN 234 HB2 -2.39 -0.02 -0.04 -0.04 2.88 0.39 3g1pA1 ASN 234 HB3 -1.01 0.03 0.02 -0.04 2.79 1.78 3g1pA1 ASN 234 HD21 -0.75 -0.08 -0.09 -0.04 7.03 6.07 3g1pA1 ASN 234 HD22 -1.41 0.46 0.00 -0.04 7.74 6.76 3g1pA1 ALA 235 H -0.16 0.07 0.13 -0.55 8.40 7.89 3g1pA1 ALA 235 HA -0.04 0.15 0.67 -0.75 4.34 4.36 3g1pA1 ALA 235 HB3 -0.02 0.01 0.06 -0.04 1.41 1.43 3g1pA1 LEU 236 H 0.07 0.13 0.17 -0.55 8.37 8.19 3g1pA1 LEU 236 HA 0.16 0.13 0.81 -0.75 4.35 4.70 3g1pA1 LEU 236 HB2 0.15 0.05 0.04 -0.04 1.64 1.84 3g1pA1 LEU 236 HB3 0.17 0.08 0.01 -0.04 1.64 1.86 3g1pA1 LEU 236 HG 0.18 -0.00 -0.09 -0.04 1.64 1.69 3g1pA1 LEU 236 HD13 0.16 -0.01 -0.21 -0.04 0.93 0.83 3g1pA1 LEU 236 HD23 0.32 -0.00 -0.06 -0.04 0.89 1.10 3g1pA1 PRO 237 HA 0.07 0.04 0.50 -0.51 4.44 4.54 3g1pA1 PRO 237 HB2 0.10 0.17 -0.06 -0.04 2.28 2.46 3g1pA1 PRO 237 HB3 0.05 -0.01 0.10 -0.04 2.02 2.11 3g1pA1 PRO 237 HG2 -0.29 0.03 0.03 -0.04 2.03 1.76 3g1pA1 PRO 237 HG3 -0.04 0.01 0.04 -0.04 2.03 2.01 3g1pA1 PRO 237 HD2 -0.23 0.09 0.13 -0.04 3.68 3.63 3g1pA1 PRO 237 HD3 0.01 0.12 0.19 -0.04 3.65 3.92 3g1pA1 SER 238 H 0.11 0.05 0.16 -0.55 8.46 8.23 3g1pA1 SER 238 HA 0.11 0.03 0.49 -0.75 4.49 4.37 3g1pA1 SER 238 HB2 0.07 -0.01 0.15 -0.04 3.95 4.12 3g1pA1 SER 238 HB3 0.09 -0.02 0.14 -0.04 3.93 4.10 3g1pA1 GLY 239 H 0.08 0.10 0.19 -0.55 8.43 8.25 3g1pA1 GLY 239 HA2 -0.04 0.09 0.38 -0.51 4.01 3.93 3g1pA1 GLY 239 HA3 -0.06 0.15 0.53 -0.51 4.01 4.13 3g1pA1 PHE 240 H 0.29 0.41 -0.18 -0.55 8.34 8.31 3g1pA1 PHE 240 HA 0.04 0.28 0.97 -0.75 4.62 5.16 3g1pA1 PHE 240 HB2 0.07 0.10 0.01 -0.04 3.15 3.29 3g1pA1 PHE 240 HB3 0.08 -0.07 -0.03 -0.04 3.06 3.00 3g1pA1 PHE 240 HD2 0.05 0.08 -0.27 -0.04 7.28 7.09 3g1pA1 PHE 240 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 3g1pA1 PHE 240 HZ 0.03 -0.02 -0.08 -0.04 7.32 7.20 3g1pA1 GLU 241 H 0.12 0.65 0.40 -0.55 8.60 9.23 3g1pA1 GLU 241 HA 0.12 0.13 0.74 -0.75 4.29 4.52 3g1pA1 GLU 241 HB2 0.08 0.01 0.09 -0.04 2.09 2.22 3g1pA1 GLU 241 HB3 0.07 0.04 -0.17 -0.04 1.99 1.89 3g1pA1 GLU 241 HG2 0.03 0.12 -0.06 -0.04 2.34 2.40 3g1pA1 GLU 241 HG3 0.05 -0.03 -0.33 -0.04 2.34 1.98 3g1pA1 VAL 242 H 0.09 0.19 0.17 -0.55 8.24 8.14 3g1pA1 VAL 242 HA 0.07 0.08 1.01 -0.75 4.13 4.53 3g1pA1 VAL 242 HB 0.05 0.02 0.10 -0.04 2.12 2.26 3g1pA1 VAL 242 HG13 -0.01 0.06 -0.00 -0.04 0.97 0.98 3g1pA1 VAL 242 HG23 -0.01 -0.01 -0.05 -0.04 0.95 0.84 3g1pA1 GLY 243 H 0.03 0.66 0.29 -0.55 8.43 8.86 3g1pA1 GLY 243 HA2 -0.03 0.04 0.52 -0.51 4.01 4.02 3g1pA1 GLY 243 HA3 -0.03 -0.00 0.31 -0.51 4.01 3.77 3g1pA1 PHE 244 H -0.36 0.20 0.20 -0.55 8.34 7.83 3g1pA1 PHE 244 HA 0.01 0.11 0.57 -0.75 4.62 4.57 3g1pA1 PHE 244 HB2 -0.03 0.12 0.10 -0.04 3.15 3.30 3g1pA1 PHE 244 HB3 -0.02 0.07 -0.06 -0.04 3.06 3.02 3g1pA1 PHE 244 HD2 -0.01 0.22 -0.17 -0.04 7.28 7.27 3g1pA1 PHE 244 HE2 -0.01 0.02 -0.10 -0.04 7.38 7.25 3g1pA1 PHE 244 HZ -0.00 -0.02 -0.02 -0.04 7.32 7.24 3g1pA1 ASP 245 H 0.16 0.24 0.11 -0.55 8.40 8.37 3g1pA1 ASP 245 HA 0.04 0.05 0.28 -0.75 4.63 4.24 3g1pA1 ASP 245 HB2 0.10 0.15 0.18 -0.04 2.71 3.10 3g1pA1 ASP 245 HB3 0.07 0.07 0.00 -0.04 2.70 2.80 3g1pA1 GLY 246 H 0.01 0.63 0.35 -0.55 8.43 8.87 3g1pA1 GLY 246 HA2 0.02 -0.06 0.26 -0.51 4.01 3.72 3g1pA1 GLY 246 HA3 0.08 0.10 0.64 -0.51 4.01 4.32 3g1pA1 MET 247 H -0.42 0.53 -0.11 -0.55 8.47 7.93 3g1pA1 MET 247 HA -0.49 0.01 0.32 -0.75 4.52 3.60 3g1pA1 MET 247 HB2 -1.91 -0.00 0.15 -0.04 2.15 0.35 3g1pA1 MET 247 HB3 -0.48 -0.08 0.19 -0.04 2.03 1.61 3g1pA1 MET 247 HG2 -0.23 0.07 -0.35 -0.04 2.63 2.08 3g1pA1 MET 247 HG3 -0.45 0.02 0.00 -0.04 2.56 2.10 3g1pA1 MET 247 HE3 -0.00 0.02 -0.11 -0.04 2.10 1.97 3g1pA1 GLU 248 H -0.05 0.14 0.24 -0.55 8.60 8.39 3g1pA1 GLU 248 HA -0.01 0.22 1.00 -0.75 4.29 4.76 3g1pA1 GLU 248 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 3g1pA1 GLU 248 HB3 0.02 -0.05 0.09 -0.04 1.99 2.01 3g1pA1 GLU 248 HG2 0.03 -0.04 -0.25 -0.04 2.34 2.03 3g1pA1 GLU 248 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 3g1pA1 ILE 249 H 0.02 0.77 0.34 -0.55 8.25 8.84 3g1pA1 ILE 249 HA 0.02 0.10 0.83 -0.75 4.18 4.37 3g1pA1 ILE 249 HB 0.05 -0.04 0.20 -0.04 1.89 2.06 3g1pA1 ILE 249 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 3g1pA1 ILE 249 HG13 -0.02 -0.06 -0.43 -0.04 1.21 0.67 3g1pA1 ILE 249 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3g1pA1 ILE 249 HD13 0.03 -0.02 -0.15 -0.04 0.88 0.70 3g1pA1 GLY 250 H 0.03 0.13 0.05 -0.55 8.43 8.09 3g1pA1 GLY 250 HA2 0.04 0.37 0.81 -0.51 4.01 4.73 3g1pA1 GLY 250 HA3 0.04 0.04 0.23 -0.51 4.01 3.80