============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 4 1.000 51.078 10.492 27.588 -99.200 -91.000 PHE 19 1.000 44.001 -2.134 36.309 -99.200 -91.000 HIS 23 0.900 42.436 -1.551 26.112 -99.200 -91.000 TYR 32 0.840 58.954 -11.947 26.400 -99.200 -91.000 HIS 41 0.900 49.694 -6.408 28.348 -99.200 -91.000 PHE 45 1.000 41.941 3.685 28.645 -99.200 -91.000 HIS 46 0.900 39.163 5.436 20.525 -99.200 -91.000 PHE 54 1.000 47.516 6.404 29.767 -99.200 -91.000 TRP 57 1.040 56.966 -0.628 29.309 -99.200 -91.000 TRP6 57 1.020 59.236 -1.168 28.919 -99.200 -91.000 PHE 65 1.000 61.122 -15.098 42.163 -99.200 -91.000 TYR 72 0.840 58.974 -2.397 34.919 -99.200 -91.000 TYR 73 0.840 61.218 0.799 38.405 -99.200 -91.000 PHE 83 1.000 46.627 -1.026 48.524 -99.200 -91.000 TYR 91 0.840 48.678 1.060 52.568 -99.200 -91.000 TRP 97 1.040 56.447 -2.423 45.134 -99.200 -91.000 TRP6 97 1.020 57.846 -3.481 43.559 -99.200 -91.000 HIS 98 0.900 56.420 7.619 45.600 -99.200 -91.000 PHE 131 1.000 53.564 5.999 49.788 -99.200 -91.000 HIS 132 0.900 45.551 8.447 48.961 -99.200 -91.000 TYR 139 0.840 43.001 3.837 47.042 -99.200 -91.000 TYR 140 0.840 40.840 7.081 40.865 -99.200 -91.000 TYR 148 0.840 34.375 -0.288 41.966 -99.200 -91.000 PHE 150 1.000 40.817 -1.300 32.531 -99.200 -91.000 PHE 154 1.000 44.612 2.382 32.567 -99.200 -91.000 TRP 156 1.040 44.429 11.971 39.125 -99.200 -91.000 TRP6 156 1.020 46.778 11.829 39.346 -99.200 -91.000 PHE 169 1.000 39.679 7.756 29.503 -99.200 -91.000 TYR 190 0.840 34.454 -1.909 49.898 -99.200 -91.000 HIS 192 0.900 29.696 7.686 53.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gj4A1 GLN 8 HA -0.04 -0.06 0.20 -0.75 4.36 3.71 3gj4A1 GLN 8 HB2 -0.03 -0.03 0.01 -0.04 2.15 2.06 3gj4A1 GLN 8 HB3 -0.05 -0.02 -0.02 -0.04 2.02 1.88 3gj4A1 GLN 8 HG2 -0.09 -0.00 -0.53 -0.04 2.40 1.74 3gj4A1 GLN 8 HG3 -0.05 -0.01 -0.09 -0.04 2.39 2.19 3gj4A1 GLN 8 HE21 -0.04 -0.01 -0.12 -0.04 6.97 6.76 3gj4A1 GLN 8 HE22 -0.05 0.01 -0.15 -0.04 7.69 7.46 3gj4A1 VAL 9 H -0.08 0.17 0.09 -0.55 8.24 7.87 3gj4A1 VAL 9 HA -0.23 0.19 0.88 -0.75 4.13 4.22 3gj4A1 VAL 9 HB -0.07 0.13 0.28 -0.04 2.12 2.43 3gj4A1 VAL 9 HG13 -0.16 -0.02 -0.12 -0.04 0.97 0.64 3gj4A1 VAL 9 HG23 -0.04 0.00 -0.02 -0.04 0.95 0.85 3gj4A1 GLN 10 H -0.42 0.35 0.22 -0.55 8.47 8.06 3gj4A1 GLN 10 HA -0.31 0.26 0.92 -0.75 4.36 4.48 3gj4A1 GLN 10 HB2 -0.08 -0.04 -0.01 -0.04 2.15 1.99 3gj4A1 GLN 10 HB3 -0.12 -0.04 -0.21 -0.04 2.02 1.61 3gj4A1 GLN 10 HG2 -0.16 0.07 -0.04 -0.04 2.40 2.23 3gj4A1 GLN 10 HG3 -0.11 -0.01 -0.21 -0.04 2.39 2.02 3gj4A1 GLN 10 HE21 -0.03 -0.03 -0.08 -0.04 6.97 6.79 3gj4A1 GLN 10 HE22 -0.06 0.06 -0.06 -0.04 7.69 7.59 3gj4A1 PHE 11 H 0.01 0.52 0.35 -0.55 8.34 8.66 3gj4A1 PHE 11 HA 0.03 0.18 0.90 -0.75 4.62 4.98 3gj4A1 PHE 11 HB2 0.11 -0.08 -0.03 -0.04 3.15 3.11 3gj4A1 PHE 11 HB3 0.13 0.06 -0.09 -0.04 3.06 3.11 3gj4A1 PHE 11 HD2 -0.27 0.01 -0.12 -0.04 7.28 6.85 3gj4A1 PHE 11 HE2 -0.09 0.02 -0.12 -0.04 7.38 7.14 3gj4A1 PHE 11 HZ -0.04 0.03 -0.16 -0.04 7.32 7.12 3gj4A1 LYS 12 H 0.16 0.23 0.19 -0.55 8.42 8.44 3gj4A1 LYS 12 HA 0.25 0.17 0.82 -0.75 4.32 4.80 3gj4A1 LYS 12 HB2 0.07 -0.00 0.10 -0.04 1.87 2.00 3gj4A1 LYS 12 HB3 -0.04 0.09 0.23 -0.04 1.79 2.03 3gj4A1 LYS 12 HG2 -0.46 -0.10 -0.28 -0.04 1.46 0.59 3gj4A1 LYS 12 HG3 -0.48 -0.00 -0.03 -0.04 1.46 0.90 3gj4A1 LYS 12 HD2 -0.56 -0.06 -0.10 -0.04 1.69 0.93 3gj4A1 LYS 12 HD3 -0.43 0.08 -0.43 -0.04 1.68 0.85 3gj4A1 LYS 12 HE2 -0.99 -0.05 -0.18 -0.04 2.99 1.74 3gj4A1 LYS 12 HE3 -2.93 -0.13 -0.09 -0.04 2.99 -0.20 3gj4A1 LEU 13 H 0.30 0.86 0.28 -0.55 8.37 9.27 3gj4A1 LEU 13 HA 0.13 0.28 0.89 -0.75 4.35 4.90 3gj4A1 LEU 13 HB2 0.39 0.02 -0.22 -0.04 1.64 1.79 3gj4A1 LEU 13 HB3 0.30 -0.08 -0.07 -0.04 1.64 1.75 3gj4A1 LEU 13 HG 0.07 0.04 -0.33 -0.04 1.64 1.38 3gj4A1 LEU 13 HD13 -0.09 -0.01 -0.19 -0.04 0.93 0.60 3gj4A1 LEU 13 HD23 0.12 -0.02 -0.47 -0.04 0.89 0.48 3gj4A1 VAL 14 H 0.00 0.52 0.29 -0.55 8.24 8.51 3gj4A1 VAL 14 HA 0.04 0.08 1.03 -0.75 4.13 4.53 3gj4A1 VAL 14 HB 0.01 -0.05 0.00 -0.04 2.12 2.04 3gj4A1 VAL 14 HG13 -0.64 0.01 -0.00 -0.04 0.97 0.29 3gj4A1 VAL 14 HG23 0.12 0.02 0.07 -0.04 0.95 1.13 3gj4A1 LEU 15 H 0.25 0.48 0.30 -0.55 8.37 8.86 3gj4A1 LEU 15 HA 0.05 0.19 1.05 -0.75 4.35 4.89 3gj4A1 LEU 15 HB2 0.13 -0.00 -0.03 -0.04 1.64 1.70 3gj4A1 LEU 15 HB3 0.15 0.15 0.20 -0.04 1.64 2.10 3gj4A1 LEU 15 HG 0.01 -0.09 -0.16 -0.04 1.64 1.36 3gj4A1 LEU 15 HD13 -0.04 0.02 -0.05 -0.04 0.93 0.82 3gj4A1 LEU 15 HD23 0.17 -0.02 -0.01 -0.04 0.89 1.00 3gj4A1 VAL 16 H -0.05 0.66 0.37 -0.55 8.24 8.66 3gj4A1 VAL 16 HA -0.32 0.17 1.05 -0.75 4.13 4.27 3gj4A1 VAL 16 HB -0.67 -0.13 0.14 -0.04 2.12 1.41 3gj4A1 VAL 16 HG13 0.21 0.00 -0.25 -0.04 0.97 0.89 3gj4A1 VAL 16 HG23 0.07 0.03 -0.08 -0.04 0.95 0.93 3gj4A1 GLY 17 H -1.74 0.16 0.18 -0.55 8.43 6.49 3gj4A1 GLY 17 HA2 -1.12 0.03 0.45 -0.51 4.01 2.85 3gj4A1 GLY 17 HA3 -0.44 0.27 0.76 -0.51 4.01 4.09 3gj4A1 ASP 18 H -0.01 0.17 0.18 -0.55 8.40 8.19 3gj4A1 ASP 18 HA 0.30 0.09 0.35 -0.75 4.63 4.62 3gj4A1 ASP 18 HB2 0.11 -0.10 0.13 -0.04 2.71 2.81 3gj4A1 ASP 18 HB3 0.10 0.15 0.02 -0.04 2.70 2.93 3gj4A1 GLY 19 H 0.06 0.19 0.09 -0.55 8.43 8.22 3gj4A1 GLY 19 HA2 -0.04 -0.04 0.49 -0.51 4.01 3.92 3gj4A1 GLY 19 HA3 -0.04 0.11 0.32 -0.51 4.01 3.89 3gj4A1 GLY 20 H -0.01 0.06 0.18 -0.55 8.43 8.11 3gj4A1 GLY 20 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 3gj4A1 GLY 20 HA3 0.00 0.19 0.41 -0.51 4.01 4.10 3gj4A1 THR 21 H -0.02 0.29 -0.25 -0.55 8.28 7.75 3gj4A1 THR 21 HA -0.01 0.14 0.50 -0.75 4.39 4.27 3gj4A1 THR 21 HB -0.06 -0.06 -0.32 -0.04 4.32 3.84 3gj4A1 THR 21 HG23 0.03 0.04 -0.13 -0.04 1.22 1.12 3gj4A1 GLY 22 H -0.01 -0.05 -0.14 -0.55 8.43 7.67 3gj4A1 GLY 22 HA2 0.03 0.00 0.17 -0.51 4.01 3.71 3gj4A1 GLY 22 HA3 0.02 0.20 0.64 -0.51 4.01 4.36 3gj4A1 LYS 23 H -0.01 0.04 -0.00 -0.55 8.42 7.89 3gj4A1 LYS 23 HA 0.05 0.16 0.32 -0.75 4.32 4.10 3gj4A1 LYS 23 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 3gj4A1 LYS 23 HB3 0.01 0.15 -0.04 -0.04 1.79 1.88 3gj4A1 LYS 23 HG2 -0.10 0.08 -0.19 -0.04 1.46 1.21 3gj4A1 LYS 23 HG3 -0.09 -0.17 -0.12 -0.04 1.46 1.04 3gj4A1 LYS 23 HD2 -0.12 0.20 -0.25 -0.04 1.69 1.48 3gj4A1 LYS 23 HD3 -0.27 0.03 -0.51 -0.04 1.68 0.90 3gj4A1 LYS 23 HE2 -0.07 -0.11 -0.02 -0.04 2.99 2.74 3gj4A1 LYS 23 HE3 -0.19 0.03 -0.01 -0.04 2.99 2.78 3gj4A1 THR 24 H 0.04 -0.01 -0.10 -0.55 8.28 7.65 3gj4A1 THR 24 HA 0.03 0.19 0.40 -0.75 4.39 4.26 3gj4A1 THR 24 HB 0.04 -0.12 0.05 -0.04 4.32 4.24 3gj4A1 THR 24 HG23 0.05 0.05 -0.18 -0.04 1.22 1.10 3gj4A1 THR 25 H 0.06 -0.05 -0.25 -0.55 8.28 7.50 3gj4A1 THR 25 HA 0.05 0.14 0.30 -0.75 4.39 4.13 3gj4A1 THR 25 HB 0.10 0.03 0.01 -0.04 4.32 4.41 3gj4A1 THR 25 HG23 0.07 0.01 -0.17 -0.04 1.22 1.08 3gj4A1 PHE 26 H 0.23 0.30 -0.47 -0.55 8.34 7.85 3gj4A1 PHE 26 HA 0.15 -0.02 0.31 -0.75 4.62 4.31 3gj4A1 PHE 26 HB2 0.05 -0.06 0.06 -0.04 3.15 3.16 3gj4A1 PHE 26 HB3 0.05 0.10 0.15 -0.04 3.06 3.31 3gj4A1 PHE 26 HD2 0.12 -0.07 -0.09 -0.04 7.28 7.20 3gj4A1 PHE 26 HE2 -0.03 0.00 -0.12 -0.04 7.38 7.20 3gj4A1 PHE 26 HZ -0.42 0.14 -0.03 -0.04 7.32 6.97 3gj4A1 VAL 27 H 0.17 0.50 0.01 -0.55 8.24 8.37 3gj4A1 VAL 27 HA -0.00 0.03 0.34 -0.75 4.13 3.74 3gj4A1 VAL 27 HB 0.05 -0.02 0.08 -0.04 2.12 2.19 3gj4A1 VAL 27 HG13 -0.22 0.04 0.04 -0.04 0.97 0.79 3gj4A1 VAL 27 HG23 -0.29 0.01 -0.05 -0.04 0.95 0.58 3gj4A1 LYS 28 H -0.01 0.37 -0.48 -0.55 8.42 7.75 3gj4A1 LYS 28 HA 0.05 0.06 0.22 -0.75 4.32 3.91 3gj4A1 LYS 28 HB2 0.02 0.07 0.03 -0.04 1.87 1.95 3gj4A1 LYS 28 HB3 0.03 -0.04 -0.00 -0.04 1.79 1.73 3gj4A1 LYS 28 HG2 0.16 0.01 -0.03 -0.04 1.46 1.55 3gj4A1 LYS 28 HG3 0.04 0.07 -0.01 -0.04 1.46 1.52 3gj4A1 LYS 28 HD2 0.04 -0.07 -0.12 -0.04 1.69 1.50 3gj4A1 LYS 28 HD3 0.06 0.01 -0.05 -0.04 1.68 1.65 3gj4A1 LYS 28 HE2 0.07 -0.11 -0.10 -0.04 2.99 2.81 3gj4A1 LYS 28 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.92 3gj4A1 ARG 29 H -0.08 0.42 -0.51 -0.55 8.46 7.74 3gj4A1 ARG 29 HA -0.16 0.00 0.45 -0.75 4.34 3.88 3gj4A1 ARG 29 HB2 -0.72 0.03 0.09 -0.04 1.90 1.25 3gj4A1 ARG 29 HB3 -0.55 -0.08 0.08 -0.04 1.80 1.20 3gj4A1 ARG 29 HG2 -0.06 0.24 0.26 -0.04 1.67 2.07 3gj4A1 ARG 29 HG3 -0.08 -0.13 0.13 -0.04 1.67 1.55 3gj4A1 ARG 29 HD2 -0.05 -0.02 -0.05 -0.04 3.22 3.05 3gj4A1 ARG 29 HD3 0.02 -0.17 -0.10 -0.04 3.22 2.93 3gj4A1 HIS 30 H -0.04 0.39 -0.23 -0.55 8.41 7.98 3gj4A1 HIS 30 HA -0.28 0.09 0.46 -0.75 4.63 4.15 3gj4A1 HIS 30 HB2 -0.03 0.03 0.09 -0.04 3.26 3.32 3gj4A1 HIS 30 HB3 -0.06 0.04 0.16 -0.04 3.20 3.30 3gj4A1 HIS 30 HD2 -0.48 0.02 -0.03 -0.04 6.97 6.44 3gj4A1 HIS 30 HE1 -0.22 -0.01 0.12 -0.04 7.75 7.60 3gj4A1 LEU 31 H -0.26 0.52 0.37 -0.55 8.37 8.46 3gj4A1 LEU 31 HA -0.03 0.15 0.18 -0.75 4.35 3.90 3gj4A1 LEU 31 HB2 -0.12 -0.02 0.12 -0.04 1.64 1.58 3gj4A1 LEU 31 HB3 -0.06 -0.03 0.01 -0.04 1.64 1.52 3gj4A1 LEU 31 HG -0.15 0.09 -0.02 -0.04 1.64 1.51 3gj4A1 LEU 31 HD13 -0.09 -0.00 -0.26 -0.04 0.93 0.53 3gj4A1 LEU 31 HD23 -0.06 0.01 -0.04 -0.04 0.89 0.76 3gj4A1 THR 32 H 0.01 0.12 0.04 -0.55 8.28 7.91 3gj4A1 THR 32 HA 0.01 0.09 0.49 -0.75 4.39 4.22 3gj4A1 THR 32 HB 0.13 0.01 0.11 -0.04 4.32 4.52 3gj4A1 THR 32 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 3gj4A1 GLY 33 H 0.35 0.00 -0.30 -0.55 8.43 7.94 3gj4A1 GLY 33 HA2 -0.04 0.22 0.31 -0.51 4.01 3.98 3gj4A1 GLY 33 HA3 -0.00 0.03 0.10 -0.51 4.01 3.62 3gj4A1 GLU 34 H 0.09 0.41 -0.31 -0.55 8.60 8.25 3gj4A1 GLU 34 HA 0.04 0.00 0.39 -0.75 4.29 3.97 3gj4A1 GLU 34 HB2 0.10 0.02 0.06 -0.04 2.09 2.23 3gj4A1 GLU 34 HB3 0.03 0.11 0.14 -0.04 1.99 2.24 3gj4A1 GLU 34 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.26 3gj4A1 GLU 34 HG3 0.00 0.01 -0.30 -0.04 2.34 2.01 3gj4A1 SER 35 H -0.00 0.40 -0.05 -0.55 8.46 8.26 3gj4A1 SER 35 HA -0.03 0.04 0.47 -0.75 4.49 4.22 3gj4A1 SER 35 HB2 -0.02 -0.05 0.10 -0.04 3.95 3.93 3gj4A1 SER 35 HB3 -0.02 -0.03 0.11 -0.04 3.93 3.95 3gj4A1 GLU 36 H -0.04 0.51 -0.20 -0.55 8.60 8.32 3gj4A1 GLU 36 HA -0.05 0.14 0.85 -0.75 4.29 4.48 3gj4A1 GLU 36 HB2 -0.04 0.08 0.08 -0.04 2.09 2.17 3gj4A1 GLU 36 HB3 -0.04 -0.07 0.16 -0.04 1.99 1.99 3gj4A1 GLU 36 HG2 -0.03 -0.01 -0.07 -0.04 2.34 2.19 3gj4A1 GLU 36 HG3 -0.03 -0.00 -0.03 -0.04 2.34 2.25 3gj4A1 LYS 37 H -0.14 0.19 -0.36 -0.55 8.42 7.55 3gj4A1 LYS 37 HA -0.21 0.21 0.57 -0.75 4.32 4.13 3gj4A1 LYS 37 HB2 -0.55 -0.14 -0.16 -0.04 1.87 0.99 3gj4A1 LYS 37 HB3 -0.69 0.13 0.09 -0.04 1.79 1.28 3gj4A1 LYS 37 HG2 -0.16 0.18 0.01 -0.04 1.46 1.45 3gj4A1 LYS 37 HG3 -0.15 -0.13 -0.28 -0.04 1.46 0.85 3gj4A1 LYS 37 HD2 -0.23 -0.12 -0.11 -0.04 1.69 1.19 3gj4A1 LYS 37 HD3 -0.26 0.02 0.01 -0.04 1.68 1.42 3gj4A1 LYS 37 HE2 -0.06 0.12 0.01 -0.04 2.99 3.02 3gj4A1 LYS 37 HE3 -0.06 -0.08 -0.07 -0.04 2.99 2.74 3gj4A1 LYS 38 H -0.16 0.51 0.36 -0.55 8.42 8.58 3gj4A1 LYS 38 HA -0.06 0.15 0.94 -0.75 4.32 4.60 3gj4A1 LYS 38 HB2 -0.15 -0.08 0.12 -0.04 1.87 1.72 3gj4A1 LYS 38 HB3 -0.09 -0.02 0.03 -0.04 1.79 1.67 3gj4A1 LYS 38 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.32 3gj4A1 LYS 38 HG3 -0.08 0.21 -0.14 -0.04 1.46 1.40 3gj4A1 LYS 38 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 3gj4A1 LYS 38 HD3 -0.08 -0.06 -0.02 -0.04 1.68 1.48 3gj4A1 LYS 38 HE2 -0.06 -0.03 -0.02 -0.04 2.99 2.84 3gj4A1 LYS 38 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 3gj4A1 TYR 39 H 0.06 0.17 0.16 -0.55 8.29 8.13 3gj4A1 TYR 39 HA -0.11 0.23 0.94 -0.75 4.56 4.87 3gj4A1 TYR 39 HB2 -0.06 0.04 0.04 -0.04 3.06 3.04 3gj4A1 TYR 39 HB3 -0.05 -0.02 0.13 -0.04 2.98 3.00 3gj4A1 TYR 39 HD2 -0.03 0.02 -0.14 -0.04 7.15 6.95 3gj4A1 TYR 39 HE2 -0.00 -0.01 -0.14 -0.04 6.85 6.66 3gj4A1 VAL 40 H -0.58 1.07 0.34 -0.55 8.24 8.52 3gj4A1 VAL 40 HA -0.28 0.17 0.92 -0.75 4.13 4.18 3gj4A1 VAL 40 HB -0.39 -0.06 0.18 -0.04 2.12 1.81 3gj4A1 VAL 40 HG13 -0.14 -0.04 -0.07 -0.04 0.97 0.68 3gj4A1 VAL 40 HG23 -0.48 0.06 -0.18 -0.04 0.95 0.31 3gj4A1 ALA 41 H -0.26 0.30 0.03 -0.55 8.40 7.92 3gj4A1 ALA 41 HA -0.49 0.05 0.20 -0.75 4.34 3.35 3gj4A1 ALA 41 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 3gj4A1 THR 42 H -0.08 0.11 -0.10 -0.55 8.28 7.66 3gj4A1 THR 42 HA 0.00 0.09 0.33 -0.75 4.39 4.06 3gj4A1 THR 42 HB 0.02 0.04 0.01 -0.04 4.32 4.35 3gj4A1 THR 42 HG23 0.01 0.01 0.04 -0.04 1.22 1.23 3gj4A1 LEU 43 H -0.08 0.20 -0.41 -0.55 8.37 7.54 3gj4A1 LEU 43 HA 0.06 0.19 0.84 -0.75 4.35 4.68 3gj4A1 LEU 43 HB2 0.08 0.04 -0.07 -0.04 1.64 1.65 3gj4A1 LEU 43 HB3 0.19 -0.04 0.00 -0.04 1.64 1.76 3gj4A1 LEU 43 HG 0.10 -0.08 -0.24 -0.04 1.64 1.38 3gj4A1 LEU 43 HD13 0.36 0.01 -0.25 -0.04 0.93 1.01 3gj4A1 LEU 43 HD23 0.12 0.01 -0.14 -0.04 0.89 0.84 3gj4A1 GLY 44 H -0.12 0.32 -0.15 -0.55 8.43 7.94 3gj4A1 GLY 44 HA2 -0.02 0.00 0.29 -0.51 4.01 3.76 3gj4A1 GLY 44 HA3 0.07 -0.02 0.49 -0.51 4.01 4.04 3gj4A1 VAL 45 H -0.34 0.37 0.02 -0.55 8.24 7.74 3gj4A1 VAL 45 HA 0.06 0.23 0.93 -0.75 4.13 4.59 3gj4A1 VAL 45 HB -0.19 -0.07 -0.04 -0.04 2.12 1.77 3gj4A1 VAL 45 HG13 -0.17 0.01 -0.31 -0.04 0.97 0.46 3gj4A1 VAL 45 HG23 0.36 0.03 -0.30 -0.04 0.95 1.00 3gj4A1 GLU 46 H 0.08 0.64 0.25 -0.55 8.60 9.02 3gj4A1 GLU 46 HA -0.02 0.25 0.96 -0.75 4.29 4.71 3gj4A1 GLU 46 HB2 0.20 0.03 0.15 -0.04 2.09 2.43 3gj4A1 GLU 46 HB3 0.08 0.05 -0.10 -0.04 1.99 1.97 3gj4A1 GLU 46 HG2 0.12 0.03 -0.13 -0.04 2.34 2.32 3gj4A1 GLU 46 HG3 0.24 -0.08 -0.19 -0.04 2.34 2.27 3gj4A1 VAL 47 H -0.22 0.78 0.27 -0.55 8.24 8.52 3gj4A1 VAL 47 HA -0.14 0.28 0.92 -0.75 4.13 4.44 3gj4A1 VAL 47 HB -0.32 -0.01 0.13 -0.04 2.12 1.88 3gj4A1 VAL 47 HG13 -0.10 0.00 -0.33 -0.04 0.97 0.50 3gj4A1 VAL 47 HG23 -1.38 -0.01 -0.17 -0.04 0.95 -0.65 3gj4A1 HIS 48 H 0.24 0.60 0.26 -0.55 8.41 8.96 3gj4A1 HIS 48 HA -0.03 0.29 0.78 -0.75 4.63 4.92 3gj4A1 HIS 48 HB2 0.05 -0.06 0.18 -0.04 3.26 3.39 3gj4A1 HIS 48 HB3 -0.02 -0.03 -0.12 -0.04 3.20 2.99 3gj4A1 HIS 48 HD2 0.01 0.01 -0.43 -0.04 6.97 6.51 3gj4A1 HIS 48 HE1 0.04 -0.05 -0.10 -0.04 7.75 7.60 3gj4A1 PRO 49 HA 0.03 0.10 0.53 -0.51 4.44 4.59 3gj4A1 PRO 49 HB2 -0.05 -0.05 -0.01 -0.04 2.28 2.13 3gj4A1 PRO 49 HB3 -0.02 0.01 -0.04 -0.04 2.02 1.93 3gj4A1 PRO 49 HG2 -0.05 0.02 0.00 -0.04 2.03 1.96 3gj4A1 PRO 49 HG3 -0.05 0.09 -0.02 -0.04 2.03 2.02 3gj4A1 PRO 49 HD2 -0.06 0.11 0.12 -0.04 3.68 3.81 3gj4A1 PRO 49 HD3 -0.08 0.30 0.16 -0.04 3.65 3.98 3gj4A1 LEU 50 H 0.01 0.89 0.31 -0.55 8.37 9.03 3gj4A1 LEU 50 HA -0.78 0.07 0.94 -0.75 4.35 3.83 3gj4A1 LEU 50 HB2 -0.09 -0.06 0.22 -0.04 1.64 1.67 3gj4A1 LEU 50 HB3 -0.90 -0.03 0.05 -0.04 1.64 0.72 3gj4A1 LEU 50 HG 0.01 0.08 0.11 -0.04 1.64 1.81 3gj4A1 LEU 50 HD13 -0.16 -0.03 0.03 -0.04 0.93 0.72 3gj4A1 LEU 50 HD23 -0.08 -0.03 -0.34 -0.04 0.89 0.41 3gj4A1 VAL 51 H -0.30 0.15 0.08 -0.55 8.24 7.62 3gj4A1 VAL 51 HA -0.11 0.27 0.79 -0.75 4.13 4.33 3gj4A1 VAL 51 HB -0.15 -0.06 0.08 -0.04 2.12 1.95 3gj4A1 VAL 51 HG13 -0.36 -0.01 -0.20 -0.04 0.97 0.36 3gj4A1 VAL 51 HG23 -0.09 0.01 -0.17 -0.04 0.95 0.67 3gj4A1 PHE 52 H -0.01 0.68 0.38 -0.55 8.34 8.83 3gj4A1 PHE 52 HA -0.33 0.11 0.71 -0.75 4.62 4.36 3gj4A1 PHE 52 HB2 -0.24 0.07 0.09 -0.04 3.15 3.03 3gj4A1 PHE 52 HB3 -1.10 -0.01 -0.03 -0.04 3.06 1.87 3gj4A1 PHE 52 HD2 -0.42 0.08 -0.06 -0.04 7.28 6.84 3gj4A1 PHE 52 HE2 -0.35 -0.03 -0.05 -0.04 7.38 6.92 3gj4A1 PHE 52 HZ -0.68 -0.01 -0.07 -0.04 7.32 6.52 3gj4A1 HIS 53 H -0.06 0.23 0.12 -0.55 8.41 8.15 3gj4A1 HIS 53 HA 0.05 0.17 0.86 -0.75 4.63 4.96 3gj4A1 HIS 53 HB2 0.03 -0.07 0.15 -0.04 3.26 3.33 3gj4A1 HIS 53 HB3 0.04 0.07 -0.01 -0.04 3.20 3.26 3gj4A1 HIS 53 HD2 -0.04 0.02 -0.07 -0.04 6.97 6.83 3gj4A1 HIS 53 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.64 3gj4A1 THR 54 H 0.18 0.72 0.24 -0.55 8.28 8.87 3gj4A1 THR 54 HA 0.31 0.19 1.18 -0.75 4.39 5.31 3gj4A1 THR 54 HB 0.23 0.03 0.12 -0.04 4.32 4.66 3gj4A1 THR 54 HG23 0.40 0.02 -0.21 -0.04 1.22 1.40 3gj4A1 ASN 55 H 0.13 0.39 0.28 -0.55 8.53 8.78 3gj4A1 ASN 55 HA 0.08 0.08 0.50 -0.75 4.76 4.67 3gj4A1 ASN 55 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 3gj4A1 ASN 55 HB3 0.07 0.01 0.10 -0.04 2.79 2.92 3gj4A1 ASN 55 HD21 0.03 0.23 0.04 -0.04 7.03 7.28 3gj4A1 ASN 55 HD22 0.03 -0.01 0.01 -0.04 7.74 7.74 3gj4A1 ARG 56 H 0.09 0.03 -0.32 -0.55 8.46 7.71 3gj4A1 ARG 56 HA 0.05 0.19 0.79 -0.75 4.34 4.61 3gj4A1 ARG 56 HB2 0.07 -0.00 -0.02 -0.04 1.90 1.91 3gj4A1 ARG 56 HB3 0.05 0.05 0.13 -0.04 1.80 1.99 3gj4A1 ARG 56 HG2 0.04 -0.11 -0.16 -0.04 1.67 1.40 3gj4A1 ARG 56 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 3gj4A1 ARG 56 HD2 0.03 0.04 -0.02 -0.04 3.22 3.23 3gj4A1 ARG 56 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 3gj4A1 GLY 57 H 0.09 0.36 -0.36 -0.55 8.43 7.97 3gj4A1 GLY 57 HA2 0.08 -0.01 0.30 -0.51 4.01 3.86 3gj4A1 GLY 57 HA3 0.06 0.22 0.81 -0.51 4.01 4.59 3gj4A1 PRO 58 HA 0.04 0.17 0.82 -0.51 4.44 4.96 3gj4A1 PRO 58 HB2 0.00 0.02 0.00 -0.04 2.28 2.26 3gj4A1 PRO 58 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 3gj4A1 PRO 58 HG2 0.06 0.05 0.08 -0.04 2.03 2.18 3gj4A1 PRO 58 HG3 0.17 -0.00 0.05 -0.04 2.03 2.22 3gj4A1 PRO 58 HD2 0.04 0.15 0.25 -0.04 3.68 4.08 3gj4A1 PRO 58 HD3 0.07 0.07 0.24 -0.04 3.65 3.99 3gj4A1 ILE 59 H -0.00 0.59 0.39 -0.55 8.25 8.68 3gj4A1 ILE 59 HA -0.04 0.32 0.92 -0.75 4.18 4.63 3gj4A1 ILE 59 HB -0.06 0.02 -0.10 -0.04 1.89 1.71 3gj4A1 ILE 59 HG12 0.17 0.03 0.00 -0.04 1.49 1.65 3gj4A1 ILE 59 HG13 0.13 -0.13 0.22 -0.04 1.21 1.39 3gj4A1 ILE 59 HG23 0.11 0.01 -0.21 -0.04 0.93 0.79 3gj4A1 ILE 59 HD13 0.31 -0.01 -0.12 -0.04 0.88 1.01 3gj4A1 LYS 60 H -0.14 0.82 0.34 -0.55 8.42 8.89 3gj4A1 LYS 60 HA -0.04 0.26 0.97 -0.75 4.32 4.76 3gj4A1 LYS 60 HB2 -0.07 -0.02 -0.13 -0.04 1.87 1.61 3gj4A1 LYS 60 HB3 -0.08 0.00 0.05 -0.04 1.79 1.72 3gj4A1 LYS 60 HG2 0.00 -0.06 -0.41 -0.04 1.46 0.95 3gj4A1 LYS 60 HG3 -0.03 -0.01 -0.45 -0.04 1.46 0.92 3gj4A1 LYS 60 HD2 -0.04 -0.00 -0.22 -0.04 1.69 1.39 3gj4A1 LYS 60 HD3 -0.05 -0.01 -0.19 -0.04 1.68 1.39 3gj4A1 LYS 60 HE2 -0.04 0.02 -0.16 -0.04 2.99 2.77 3gj4A1 LYS 60 HE3 -0.01 -0.02 -0.16 -0.04 2.99 2.76 3gj4A1 PHE 61 H 0.21 0.71 0.25 -0.55 8.34 8.96 3gj4A1 PHE 61 HA 0.25 0.23 0.99 -0.75 4.62 5.33 3gj4A1 PHE 61 HB2 0.19 -0.02 0.20 -0.04 3.15 3.48 3gj4A1 PHE 61 HB3 0.28 -0.01 -0.06 -0.04 3.06 3.23 3gj4A1 PHE 61 HD2 0.26 0.05 -0.09 -0.04 7.28 7.45 3gj4A1 PHE 61 HE2 0.01 0.02 -0.16 -0.04 7.38 7.20 3gj4A1 PHE 61 HZ 0.03 -0.01 -0.16 -0.04 7.32 7.14 3gj4A1 ASN 62 H 0.25 0.51 0.12 -0.55 8.53 8.86 3gj4A1 ASN 62 HA 0.17 0.16 0.69 -0.75 4.76 5.03 3gj4A1 ASN 62 HB2 0.29 -0.01 0.10 -0.04 2.88 3.22 3gj4A1 ASN 62 HB3 0.23 -0.01 -0.09 -0.04 2.79 2.88 3gj4A1 ASN 62 HD21 0.04 0.02 -0.16 -0.04 7.03 6.89 3gj4A1 ASN 62 HD22 0.12 -0.00 -0.20 -0.04 7.74 7.62 3gj4A1 VAL 63 H 0.23 0.69 0.24 -0.55 8.24 8.85 3gj4A1 VAL 63 HA 0.34 0.30 0.74 -0.75 4.13 4.76 3gj4A1 VAL 63 HB 0.19 -0.02 0.21 -0.04 2.12 2.47 3gj4A1 VAL 63 HG13 0.21 -0.02 -0.19 -0.04 0.97 0.93 3gj4A1 VAL 63 HG23 0.32 0.03 -0.06 -0.04 0.95 1.20 3gj4A1 TRP 64 H 0.49 0.76 0.44 -0.55 7.97 9.11 3gj4A1 TRP 64 HA 0.11 0.12 0.75 -0.75 4.62 4.85 3gj4A1 TRP 64 HB2 -0.17 -0.04 0.23 -0.04 3.23 3.21 3gj4A1 TRP 64 HB3 -0.00 -0.05 -0.00 -0.04 3.23 3.13 3gj4A1 TRP 64 HD1 0.04 0.12 -0.23 -0.04 7.22 7.10 3gj4A1 TRP 64 HE1 0.00 -0.02 -0.10 -0.04 10.20 10.05 3gj4A1 TRP 64 HE3 -0.12 -0.09 -0.05 -0.04 7.59 7.29 3gj4A1 TRP 64 HZ2 -0.02 -0.01 -0.07 -0.04 7.44 7.29 3gj4A1 TRP 64 HZ3 -0.02 -0.09 -0.10 -0.04 7.13 6.87 3gj4A1 TRP 64 HH2 -0.03 -0.04 -0.07 -0.04 7.19 7.01 3gj4A1 ASP 65 H 0.20 0.73 0.37 -0.55 8.40 9.15 3gj4A1 ASP 65 HA 0.19 0.13 1.08 -0.75 4.63 5.27 3gj4A1 ASP 65 HB2 0.03 0.01 -0.00 -0.04 2.71 2.71 3gj4A1 ASP 65 HB3 0.15 0.07 0.19 -0.04 2.70 3.07 3gj4A1 THR 66 H 0.08 0.13 0.18 -0.55 8.28 8.12 3gj4A1 THR 66 HA 0.08 0.22 0.49 -0.75 4.39 4.42 3gj4A1 THR 66 HB -0.02 -0.14 0.21 -0.04 4.32 4.33 3gj4A1 THR 66 HG23 -0.22 0.06 0.12 -0.04 1.22 1.14 3gj4A1 ALA 67 H 0.07 0.29 0.26 -0.55 8.40 8.47 3gj4A1 ALA 67 HA 0.09 0.22 0.88 -0.75 4.34 4.78 3gj4A1 ALA 67 HB3 0.13 0.03 0.15 -0.04 1.41 1.68 3gj4A1 GLY 68 H 0.04 0.05 -0.19 -0.55 8.43 7.78 3gj4A1 GLY 68 HA2 0.02 -0.05 0.31 -0.51 4.01 3.78 3gj4A1 GLY 68 HA3 0.08 0.27 0.54 -0.51 4.01 4.39 3gj4A1 GLN 69 H 0.10 0.13 -0.17 -0.55 8.47 7.98 3gj4A1 GLN 69 HA 0.39 0.12 0.35 -0.75 4.36 4.46 3gj4A1 GLN 69 HB2 0.07 -0.02 0.05 -0.04 2.15 2.20 3gj4A1 GLN 69 HB3 0.15 0.09 0.05 -0.04 2.02 2.26 3gj4A1 GLN 69 HG2 0.09 0.08 0.03 -0.04 2.40 2.56 3gj4A1 GLN 69 HG3 0.14 0.03 0.02 -0.04 2.39 2.53 3gj4A1 GLN 69 HE21 0.09 0.26 0.26 -0.04 6.97 7.54 3gj4A1 GLN 69 HE22 0.09 0.01 0.05 -0.04 7.69 7.80 3gj4A1 GLU 70 H 0.04 -0.05 -0.38 -0.55 8.60 7.66 3gj4A1 GLU 70 HA 0.20 0.34 0.40 -0.75 4.29 4.48 3gj4A1 GLU 70 HB2 0.40 0.04 0.10 -0.04 2.09 2.58 3gj4A1 GLU 70 HB3 0.02 -0.04 0.09 -0.04 1.99 2.02 3gj4A1 GLU 70 HG2 0.02 -0.02 -0.26 -0.04 2.34 2.04 3gj4A1 GLU 70 HG3 -0.08 0.26 -0.06 -0.04 2.34 2.43 3gj4A1 LYS 71 H -0.17 0.53 -0.38 -0.55 8.42 7.84 3gj4A1 LYS 71 HA -0.17 -0.03 0.52 -0.75 4.32 3.89 3gj4A1 LYS 71 HB2 -1.13 0.14 0.13 -0.04 1.87 0.97 3gj4A1 LYS 71 HB3 -0.70 -0.00 0.10 -0.04 1.79 1.15 3gj4A1 LYS 71 HG2 -0.17 -0.04 0.07 -0.04 1.46 1.28 3gj4A1 LYS 71 HG3 -0.15 -0.17 0.08 -0.04 1.46 1.18 3gj4A1 LYS 71 HD2 -0.13 0.18 0.14 -0.04 1.69 1.84 3gj4A1 LYS 71 HD3 -0.16 0.03 0.04 -0.04 1.68 1.55 3gj4A1 LYS 71 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.90 3gj4A1 LYS 71 HE3 -0.04 -0.18 0.09 -0.04 2.99 2.82 3gj4A1 PHE 72 H -0.01 0.56 -0.19 -0.55 8.34 8.14 3gj4A1 PHE 72 HA 0.03 0.16 0.71 -0.75 4.62 4.77 3gj4A1 PHE 72 HB2 0.03 0.08 0.06 -0.04 3.15 3.28 3gj4A1 PHE 72 HB3 0.02 -0.03 0.13 -0.04 3.06 3.14 3gj4A1 PHE 72 HD2 0.03 0.05 0.00 -0.04 7.28 7.32 3gj4A1 PHE 72 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.28 3gj4A1 PHE 72 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.26 3gj4A1 GLY 73 H 0.09 0.26 -0.08 -0.55 8.43 8.15 3gj4A1 GLY 73 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 3gj4A1 GLY 73 HA3 0.06 0.15 0.66 -0.51 4.01 4.38 3gj4A1 GLY 74 H -0.02 0.09 0.11 -0.55 8.43 8.06 3gj4A1 GLY 74 HA2 -0.03 0.01 0.43 -0.51 4.01 3.91 3gj4A1 GLY 74 HA3 -0.00 0.06 0.30 -0.51 4.01 3.86 3gj4A1 LEU 75 H 0.27 0.09 0.13 -0.55 8.37 8.31 3gj4A1 LEU 75 HA 0.06 0.14 0.69 -0.75 4.35 4.48 3gj4A1 LEU 75 HB2 -0.13 0.03 0.03 -0.04 1.64 1.54 3gj4A1 LEU 75 HB3 -0.25 0.02 0.06 -0.04 1.64 1.42 3gj4A1 LEU 75 HG 0.22 -0.04 -0.01 -0.04 1.64 1.77 3gj4A1 LEU 75 HD13 -0.66 0.00 -0.00 -0.04 0.93 0.23 3gj4A1 LEU 75 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.68 3gj4A1 ARG 76 H 0.07 0.11 0.12 -0.55 8.46 8.21 3gj4A1 ARG 76 HA 0.11 0.14 0.46 -0.75 4.34 4.29 3gj4A1 ARG 76 HB2 0.10 -0.01 0.10 -0.04 1.90 2.05 3gj4A1 ARG 76 HB3 0.09 -0.06 0.09 -0.04 1.80 1.87 3gj4A1 ARG 76 HG2 0.06 0.03 0.04 -0.04 1.67 1.76 3gj4A1 ARG 76 HG3 0.07 0.04 0.01 -0.04 1.67 1.74 3gj4A1 ARG 76 HD2 0.06 0.04 0.02 -0.04 3.22 3.30 3gj4A1 ARG 76 HD3 0.07 -0.01 0.06 -0.04 3.22 3.30 3gj4A1 ASP 77 H 0.12 0.17 0.16 -0.55 8.40 8.30 3gj4A1 ASP 77 HA 0.25 0.14 0.33 -0.75 4.63 4.60 3gj4A1 ASP 77 HB2 0.08 -0.05 0.13 -0.04 2.71 2.82 3gj4A1 ASP 77 HB3 0.08 0.08 0.01 -0.04 2.70 2.83 3gj4A1 GLY 78 H 0.10 0.05 -0.21 -0.55 8.43 7.82 3gj4A1 GLY 78 HA2 0.05 0.09 0.31 -0.51 4.01 3.95 3gj4A1 GLY 78 HA3 0.10 0.02 0.20 -0.51 4.01 3.82 3gj4A1 TYR 79 H 0.17 0.21 -0.39 -0.55 8.29 7.73 3gj4A1 TYR 79 HA 0.06 0.04 0.45 -0.75 4.56 4.35 3gj4A1 TYR 79 HB2 -0.01 -0.10 0.05 -0.04 3.06 2.95 3gj4A1 TYR 79 HB3 -0.30 0.18 -0.00 -0.04 2.98 2.81 3gj4A1 TYR 79 HD2 -0.55 0.02 -0.17 -0.04 7.15 6.41 3gj4A1 TYR 79 HE2 0.03 -0.04 -0.19 -0.04 6.85 6.60 3gj4A1 TYR 80 H 0.08 0.31 -0.20 -0.55 8.29 7.93 3gj4A1 TYR 80 HA -0.24 0.04 0.42 -0.75 4.56 4.03 3gj4A1 TYR 80 HB2 0.03 0.07 0.08 -0.04 3.06 3.20 3gj4A1 TYR 80 HB3 -0.02 0.02 -0.00 -0.04 2.98 2.94 3gj4A1 TYR 80 HD2 0.10 0.04 -0.09 -0.04 7.15 7.16 3gj4A1 TYR 80 HE2 0.22 -0.02 -0.09 -0.04 6.85 6.92 3gj4A1 ILE 81 H -0.05 0.24 -0.19 -0.55 8.25 7.70 3gj4A1 ILE 81 HA -0.03 0.00 0.25 -0.75 4.18 3.66 3gj4A1 ILE 81 HB -0.05 0.07 0.10 -0.04 1.89 1.97 3gj4A1 ILE 81 HG12 0.01 0.04 -0.02 -0.04 1.49 1.49 3gj4A1 ILE 81 HG13 0.04 0.20 -0.16 -0.04 1.21 1.26 3gj4A1 ILE 81 HG23 -0.02 -0.02 -0.16 -0.04 0.93 0.69 3gj4A1 ILE 81 HD13 0.03 -0.04 -0.11 -0.04 0.88 0.72 3gj4A1 GLN 82 H -0.05 0.16 0.18 -0.55 8.47 8.22 3gj4A1 GLN 82 HA -0.04 0.04 0.34 -0.75 4.36 3.95 3gj4A1 GLN 82 HB2 -0.10 0.25 0.02 -0.04 2.15 2.27 3gj4A1 GLN 82 HB3 -0.04 -0.04 0.18 -0.04 2.02 2.08 3gj4A1 GLN 82 HG2 -0.03 -0.09 -0.22 -0.04 2.40 2.02 3gj4A1 GLN 82 HG3 -0.01 -0.03 -0.06 -0.04 2.39 2.24 3gj4A1 GLN 82 HE21 0.00 0.00 0.03 -0.04 6.97 6.96 3gj4A1 GLN 82 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.68 3gj4A1 ALA 83 H -0.14 0.42 -0.26 -0.55 8.40 7.87 3gj4A1 ALA 83 HA -0.18 -0.05 0.49 -0.75 4.34 3.84 3gj4A1 ALA 83 HB3 -0.13 0.00 0.08 -0.04 1.41 1.32 3gj4A1 GLN 84 H 0.05 0.49 0.42 -0.55 8.47 8.87 3gj4A1 GLN 84 HA 0.05 0.22 0.95 -0.75 4.36 4.83 3gj4A1 GLN 84 HB2 0.25 -0.10 0.19 -0.04 2.15 2.45 3gj4A1 GLN 84 HB3 0.20 -0.00 0.16 -0.04 2.02 2.33 3gj4A1 GLN 84 HG2 0.10 0.00 0.04 -0.04 2.40 2.51 3gj4A1 GLN 84 HG3 0.06 0.21 -0.23 -0.04 2.39 2.38 3gj4A1 GLN 84 HE21 0.02 0.03 0.11 -0.04 6.97 7.09 3gj4A1 GLN 84 HE22 0.11 0.01 0.07 -0.04 7.69 7.84 3gj4A1 CYS 85 H 0.07 0.29 0.34 -0.55 8.50 8.65 3gj4A1 CYS 85 HA 0.06 0.26 0.45 -0.75 4.58 4.59 3gj4A1 CYS 85 HB2 0.06 -0.04 0.13 -0.04 2.97 3.08 3gj4A1 CYS 85 HB3 0.03 0.15 -0.02 -0.04 2.97 3.10 3gj4A1 ALA 86 H 0.06 0.47 0.30 -0.55 8.40 8.68 3gj4A1 ALA 86 HA 0.05 0.12 0.73 -0.75 4.34 4.48 3gj4A1 ALA 86 HB3 0.08 0.02 -0.08 -0.04 1.41 1.38 3gj4A1 ILE 87 H 0.01 0.53 0.34 -0.55 8.25 8.58 3gj4A1 ILE 87 HA -0.08 0.26 0.94 -0.75 4.18 4.54 3gj4A1 ILE 87 HB -0.08 -0.05 0.11 -0.04 1.89 1.83 3gj4A1 ILE 87 HG12 -0.26 0.02 -0.04 -0.04 1.49 1.17 3gj4A1 ILE 87 HG13 -0.17 -0.01 -0.38 -0.04 1.21 0.61 3gj4A1 ILE 87 HG23 -0.26 -0.02 -0.22 -0.04 0.93 0.40 3gj4A1 ILE 87 HD13 -0.41 -0.01 -0.14 -0.04 0.88 0.28 3gj4A1 ILE 88 H -0.03 0.72 0.32 -0.55 8.25 8.72 3gj4A1 ILE 88 HA -0.08 0.25 1.01 -0.75 4.18 4.61 3gj4A1 ILE 88 HB 0.09 -0.04 0.08 -0.04 1.89 1.97 3gj4A1 ILE 88 HG12 0.10 0.00 -0.15 -0.04 1.49 1.40 3gj4A1 ILE 88 HG13 0.10 0.01 -0.28 -0.04 1.21 0.99 3gj4A1 ILE 88 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.73 3gj4A1 ILE 88 HD13 0.24 0.01 -0.16 -0.04 0.88 0.93 3gj4A1 MET 89 H -0.16 0.68 0.39 -0.55 8.47 8.83 3gj4A1 MET 89 HA -0.13 0.34 1.11 -0.75 4.52 5.09 3gj4A1 MET 89 HB2 -0.22 0.01 -0.13 -0.04 2.15 1.77 3gj4A1 MET 89 HB3 -0.16 -0.09 -0.06 -0.04 2.03 1.67 3gj4A1 MET 89 HG2 -0.19 0.01 -0.17 -0.04 2.63 2.23 3gj4A1 MET 89 HG3 -0.31 0.09 0.00 -0.04 2.56 2.30 3gj4A1 MET 89 HE3 -0.68 0.02 -0.16 -0.04 2.10 1.24 3gj4A1 PHE 90 H -0.31 0.62 0.43 -0.55 8.34 8.52 3gj4A1 PHE 90 HA -0.02 0.09 0.58 -0.75 4.62 4.52 3gj4A1 PHE 90 HB2 0.08 -0.16 -0.23 -0.04 3.15 2.80 3gj4A1 PHE 90 HB3 0.04 0.14 -0.20 -0.04 3.06 2.99 3gj4A1 PHE 90 HD2 0.10 0.06 -0.32 -0.04 7.28 7.08 3gj4A1 PHE 90 HE2 0.14 0.02 -0.23 -0.04 7.38 7.26 3gj4A1 PHE 90 HZ -0.01 0.04 -0.14 -0.04 7.32 7.17 3gj4A1 ASP 91 H 0.23 0.15 0.15 -0.55 8.40 8.38 3gj4A1 ASP 91 HA -0.08 0.23 0.87 -0.75 4.63 4.89 3gj4A1 ASP 91 HB2 0.03 0.07 0.05 -0.04 2.71 2.81 3gj4A1 ASP 91 HB3 0.08 -0.04 0.18 -0.04 2.70 2.89 3gj4A1 VAL 92 H -0.09 0.66 0.23 -0.55 8.24 8.49 3gj4A1 VAL 92 HA 0.22 0.07 0.40 -0.75 4.13 4.08 3gj4A1 VAL 92 HB -0.02 0.10 0.12 -0.04 2.12 2.29 3gj4A1 VAL 92 HG13 -0.11 0.01 -0.08 -0.04 0.97 0.75 3gj4A1 VAL 92 HG23 -0.05 0.07 -0.21 -0.04 0.95 0.72 3gj4A1 THR 93 H 0.03 0.09 -0.41 -0.55 8.28 7.45 3gj4A1 THR 93 HA 0.03 0.08 1.03 -0.75 4.39 4.78 3gj4A1 THR 93 HB 0.03 0.07 0.22 -0.04 4.32 4.60 3gj4A1 THR 93 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 3gj4A1 SER 94 H 0.10 0.50 -0.34 -0.55 8.46 8.18 3gj4A1 SER 94 HA 0.05 0.16 0.72 -0.75 4.49 4.67 3gj4A1 SER 94 HB2 0.05 0.16 -0.10 -0.04 3.95 4.02 3gj4A1 SER 94 HB3 0.08 -0.05 0.16 -0.04 3.93 4.08 3gj4A1 ARG 95 H 0.04 0.26 0.04 -0.55 8.46 8.25 3gj4A1 ARG 95 HA 0.06 0.06 0.32 -0.75 4.34 4.03 3gj4A1 ARG 95 HB2 0.03 0.00 0.09 -0.04 1.90 1.98 3gj4A1 ARG 95 HB3 0.03 0.07 0.02 -0.04 1.80 1.87 3gj4A1 ARG 95 HG2 0.00 0.01 -0.08 -0.04 1.67 1.56 3gj4A1 ARG 95 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 3gj4A1 ARG 95 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 3gj4A1 ARG 95 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 3gj4A1 VAL 96 H 0.05 0.10 -0.23 -0.55 8.24 7.60 3gj4A1 VAL 96 HA 0.02 0.10 0.41 -0.75 4.13 3.92 3gj4A1 VAL 96 HB 0.02 0.03 0.08 -0.04 2.12 2.21 3gj4A1 VAL 96 HG13 0.04 0.00 -0.05 -0.04 0.97 0.93 3gj4A1 VAL 96 HG23 0.01 0.02 -0.01 -0.04 0.95 0.94 3gj4A1 THR 97 H 0.10 0.26 -0.12 -0.55 8.28 7.97 3gj4A1 THR 97 HA 0.12 0.06 0.48 -0.75 4.39 4.30 3gj4A1 THR 97 HB 0.18 -0.01 0.19 -0.04 4.32 4.63 3gj4A1 THR 97 HG23 0.09 0.02 0.04 -0.04 1.22 1.32 3gj4A1 TYR 98 H 0.15 0.32 -0.12 -0.55 8.29 8.09 3gj4A1 TYR 98 HA -0.49 0.02 0.50 -0.75 4.56 3.83 3gj4A1 TYR 98 HB2 -0.56 -0.06 0.04 -0.04 3.06 2.44 3gj4A1 TYR 98 HB3 -0.22 0.17 0.11 -0.04 2.98 3.00 3gj4A1 TYR 98 HD2 -1.19 0.01 -0.10 -0.04 7.15 5.82 3gj4A1 TYR 98 HE2 -0.23 0.01 0.00 -0.04 6.85 6.59 3gj4A1 LYS 99 H 0.00 0.40 -0.14 -0.55 8.42 8.13 3gj4A1 LYS 99 HA -0.18 0.05 0.43 -0.75 4.32 3.86 3gj4A1 LYS 99 HB2 -0.02 0.09 0.18 -0.04 1.87 2.08 3gj4A1 LYS 99 HB3 -0.05 -0.02 0.07 -0.04 1.79 1.74 3gj4A1 LYS 99 HG2 0.02 -0.01 0.02 -0.04 1.46 1.46 3gj4A1 LYS 99 HG3 0.04 0.27 -0.00 -0.04 1.46 1.73 3gj4A1 LYS 99 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 3gj4A1 LYS 99 HD3 0.01 -0.08 -0.08 -0.04 1.68 1.48 3gj4A1 LYS 99 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.94 3gj4A1 LYS 99 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 3gj4A1 ASN 100 H -0.05 0.39 -0.25 -0.55 8.53 8.08 3gj4A1 ASN 100 HA -0.12 0.08 0.62 -0.75 4.76 4.58 3gj4A1 ASN 100 HB2 0.12 0.07 0.17 -0.04 2.88 3.20 3gj4A1 ASN 100 HB3 0.04 -0.09 0.11 -0.04 2.79 2.81 3gj4A1 ASN 100 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.95 3gj4A1 ASN 100 HD22 0.08 -0.08 -0.04 -0.04 7.74 7.66 3gj4A1 VAL 101 H -0.27 0.42 -0.44 -0.55 8.24 7.40 3gj4A1 VAL 101 HA 0.11 -0.05 0.31 -0.75 4.13 3.73 3gj4A1 VAL 101 HB -0.75 0.31 0.17 -0.04 2.12 1.81 3gj4A1 VAL 101 HG13 -0.70 -0.03 -0.19 -0.04 0.97 0.01 3gj4A1 VAL 101 HG23 -0.13 0.01 -0.01 -0.04 0.95 0.79 3gj4A1 PRO 102 HA -0.53 0.05 0.42 -0.51 4.44 3.86 3gj4A1 PRO 102 HB2 -0.16 0.03 0.01 -0.04 2.28 2.12 3gj4A1 PRO 102 HB3 -0.06 0.05 0.05 -0.04 2.02 2.02 3gj4A1 PRO 102 HG2 -0.24 0.12 0.08 -0.04 2.03 1.94 3gj4A1 PRO 102 HG3 -0.48 -0.00 0.06 -0.04 2.03 1.56 3gj4A1 PRO 102 HD2 -0.35 0.32 -0.29 -0.04 3.68 3.32 3gj4A1 PRO 102 HD3 -0.74 0.13 0.08 -0.04 3.65 3.08 3gj4A1 ASN 103 H -0.21 0.27 -0.26 -0.55 8.53 7.79 3gj4A1 ASN 103 HA -0.15 0.04 0.45 -0.75 4.76 4.35 3gj4A1 ASN 103 HB2 -0.45 0.18 0.15 -0.04 2.88 2.72 3gj4A1 ASN 103 HB3 -0.42 -0.04 0.02 -0.04 2.79 2.31 3gj4A1 ASN 103 HD21 -0.14 0.01 0.02 -0.04 7.03 6.88 3gj4A1 ASN 103 HD22 -0.23 -0.02 0.05 -0.04 7.74 7.50 3gj4A1 TRP 104 H -0.07 0.41 -0.14 -0.55 7.97 7.62 3gj4A1 TRP 104 HA 0.01 -0.01 0.44 -0.75 4.62 4.32 3gj4A1 TRP 104 HB2 -0.03 0.16 0.13 -0.04 3.23 3.44 3gj4A1 TRP 104 HB3 0.05 -0.03 -0.04 -0.04 3.23 3.16 3gj4A1 TRP 104 HD1 -0.06 0.08 -0.21 -0.04 7.22 6.98 3gj4A1 TRP 104 HE1 -0.02 -0.05 -0.07 -0.04 10.20 10.02 3gj4A1 TRP 104 HE3 0.14 0.04 0.03 -0.04 7.59 7.76 3gj4A1 TRP 104 HZ2 -0.02 0.03 -0.13 -0.04 7.44 7.28 3gj4A1 TRP 104 HZ3 0.09 -0.03 0.03 -0.04 7.13 7.18 3gj4A1 TRP 104 HH2 -0.01 0.06 0.02 -0.04 7.19 7.22 3gj4A1 HIS 105 H 0.20 0.56 -0.05 -0.55 8.41 8.57 3gj4A1 HIS 105 HA 0.14 0.02 0.38 -0.75 4.63 4.41 3gj4A1 HIS 105 HB2 0.22 -0.02 0.05 -0.04 3.26 3.46 3gj4A1 HIS 105 HB3 0.21 0.10 0.12 -0.04 3.20 3.59 3gj4A1 HIS 105 HD2 0.15 0.00 -0.18 -0.04 6.97 6.89 3gj4A1 HIS 105 HE1 0.05 0.11 -0.06 -0.04 7.75 7.82 3gj4A1 ARG 106 H 0.10 0.60 -0.16 -0.55 8.46 8.44 3gj4A1 ARG 106 HA 0.02 0.01 0.29 -0.75 4.34 3.90 3gj4A1 ARG 106 HB2 0.03 0.03 0.10 -0.04 1.90 2.02 3gj4A1 ARG 106 HB3 -0.05 0.09 0.18 -0.04 1.80 1.97 3gj4A1 ARG 106 HG2 -0.05 -0.01 -0.24 -0.04 1.67 1.33 3gj4A1 ARG 106 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 3gj4A1 ARG 106 HD2 -0.03 -0.01 -0.03 -0.04 3.22 3.11 3gj4A1 ARG 106 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 3gj4A1 ASP 107 H -0.08 0.56 -0.04 -0.55 8.40 8.29 3gj4A1 ASP 107 HA -0.13 0.01 0.42 -0.75 4.63 4.17 3gj4A1 ASP 107 HB2 0.00 0.05 0.15 -0.04 2.71 2.86 3gj4A1 ASP 107 HB3 -0.07 -0.05 0.02 -0.04 2.70 2.56 3gj4A1 LEU 108 H -0.11 0.64 -0.13 -0.55 8.37 8.21 3gj4A1 LEU 108 HA -0.72 -0.02 0.40 -0.75 4.35 3.26 3gj4A1 LEU 108 HB2 0.05 -0.05 0.07 -0.04 1.64 1.67 3gj4A1 LEU 108 HB3 -0.12 0.14 0.18 -0.04 1.64 1.81 3gj4A1 LEU 108 HG -0.07 0.06 -0.27 -0.04 1.64 1.32 3gj4A1 LEU 108 HD13 0.14 -0.02 -0.05 -0.04 0.93 0.96 3gj4A1 LEU 108 HD23 0.07 -0.02 -0.15 -0.04 0.89 0.75 3gj4A1 VAL 109 H -0.24 0.75 -0.01 -0.55 8.24 8.20 3gj4A1 VAL 109 HA -0.14 0.00 0.45 -0.75 4.13 3.69 3gj4A1 VAL 109 HB -0.25 0.14 0.09 -0.04 2.12 2.07 3gj4A1 VAL 109 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 3gj4A1 VAL 109 HG23 -0.41 0.03 -0.03 -0.04 0.95 0.50 3gj4A1 ARG 110 H -0.14 0.58 -0.17 -0.55 8.46 8.18 3gj4A1 ARG 110 HA -0.06 -0.00 0.44 -0.75 4.34 3.97 3gj4A1 ARG 110 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.89 3gj4A1 ARG 110 HB3 -0.11 0.14 0.14 -0.04 1.80 1.93 3gj4A1 ARG 110 HG2 -0.04 0.02 -0.14 -0.04 1.67 1.47 3gj4A1 ARG 110 HG3 -0.03 -0.05 0.06 -0.04 1.67 1.61 3gj4A1 ARG 110 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.09 3gj4A1 ARG 110 HD3 -0.05 0.02 -0.00 -0.04 3.22 3.15 3gj4A1 VAL 111 H -0.16 0.32 -0.44 -0.55 8.24 7.42 3gj4A1 VAL 111 HA -0.03 0.13 0.83 -0.75 4.13 4.30 3gj4A1 VAL 111 HB -0.14 0.12 0.09 -0.04 2.12 2.16 3gj4A1 VAL 111 HG13 0.06 -0.02 -0.15 -0.04 0.97 0.82 3gj4A1 VAL 111 HG23 -0.01 -0.02 -0.05 -0.04 0.95 0.83 3gj4A1 CYS 112 H -0.10 0.30 0.19 -0.55 8.50 8.35 3gj4A1 CYS 112 HA -0.02 0.16 0.82 -0.75 4.58 4.79 3gj4A1 CYS 112 HB2 -0.05 0.02 -0.05 -0.04 2.97 2.86 3gj4A1 CYS 112 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.89 3gj4A1 GLU 113 H -0.07 0.16 0.19 -0.55 8.60 8.33 3gj4A1 GLU 113 HA -0.04 0.06 0.35 -0.75 4.29 3.91 3gj4A1 GLU 113 HB2 -0.01 0.37 -0.05 -0.04 2.09 2.36 3gj4A1 GLU 113 HB3 -0.01 -0.36 0.23 -0.04 1.99 1.81 3gj4A1 GLU 113 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.23 3gj4A1 GLU 113 HG3 -0.02 0.05 -0.34 -0.04 2.34 1.98 3gj4A1 ASN 114 H 0.00 0.09 0.10 -0.55 8.53 8.18 3gj4A1 ASN 114 HA 0.03 0.11 0.48 -0.75 4.76 4.62 3gj4A1 ASN 114 HB2 0.01 -0.07 0.16 -0.04 2.88 2.94 3gj4A1 ASN 114 HB3 0.02 0.02 0.23 -0.04 2.79 3.01 3gj4A1 ASN 114 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 3gj4A1 ASN 114 HD22 0.02 -0.04 0.03 -0.04 7.74 7.71 3gj4A1 ILE 115 H 0.02 0.53 -0.03 -0.55 8.25 8.22 3gj4A1 ILE 115 HA 0.03 0.19 0.77 -0.75 4.18 4.41 3gj4A1 ILE 115 HB 0.04 0.16 -0.24 -0.04 1.89 1.81 3gj4A1 ILE 115 HG12 0.01 0.10 -0.19 -0.04 1.49 1.37 3gj4A1 ILE 115 HG13 0.05 -0.06 -0.42 -0.04 1.21 0.74 3gj4A1 ILE 115 HG23 0.01 0.05 -0.18 -0.04 0.93 0.77 3gj4A1 ILE 115 HD13 0.03 -0.06 -0.38 -0.04 0.88 0.43 3gj4A1 PRO 116 HA 0.21 0.04 0.48 -0.51 4.44 4.66 3gj4A1 PRO 116 HB2 0.09 -0.08 0.07 -0.04 2.28 2.32 3gj4A1 PRO 116 HB3 0.01 -0.00 0.06 -0.04 2.02 2.05 3gj4A1 PRO 116 HG2 -0.07 0.05 0.07 -0.04 2.03 2.04 3gj4A1 PRO 116 HG3 -0.05 0.06 0.03 -0.04 2.03 2.03 3gj4A1 PRO 116 HD2 0.02 0.37 0.36 -0.04 3.68 4.40 3gj4A1 PRO 116 HD3 0.01 0.19 0.24 -0.04 3.65 4.04 3gj4A1 ILE 117 H 0.31 0.21 0.17 -0.55 8.25 8.39 3gj4A1 ILE 117 HA 0.11 0.27 0.96 -0.75 4.18 4.76 3gj4A1 ILE 117 HB 0.15 -0.04 -0.01 -0.04 1.89 1.95 3gj4A1 ILE 117 HG12 0.09 -0.05 -0.24 -0.04 1.49 1.25 3gj4A1 ILE 117 HG13 0.11 0.19 -0.82 -0.04 1.21 0.66 3gj4A1 ILE 117 HG23 0.12 -0.05 -0.31 -0.04 0.93 0.66 3gj4A1 ILE 117 HD13 0.12 -0.01 -0.11 -0.04 0.88 0.83 3gj4A1 VAL 118 H -0.02 0.63 0.36 -0.55 8.24 8.66 3gj4A1 VAL 118 HA -0.35 0.23 1.12 -0.75 4.13 4.37 3gj4A1 VAL 118 HB -0.17 -0.06 0.12 -0.04 2.12 1.98 3gj4A1 VAL 118 HG13 -0.24 -0.02 -0.22 -0.04 0.97 0.45 3gj4A1 VAL 118 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.80 3gj4A1 LEU 119 H -0.20 0.76 0.30 -0.55 8.37 8.68 3gj4A1 LEU 119 HA 0.03 0.22 1.00 -0.75 4.35 4.85 3gj4A1 LEU 119 HB2 0.15 0.01 -0.04 -0.04 1.64 1.71 3gj4A1 LEU 119 HB3 0.14 0.01 0.09 -0.04 1.64 1.85 3gj4A1 LEU 119 HG 0.55 -0.03 -0.27 -0.04 1.64 1.85 3gj4A1 LEU 119 HD13 0.23 0.06 -0.08 -0.04 0.93 1.09 3gj4A1 LEU 119 HD23 0.32 -0.02 -0.12 -0.04 0.89 1.03 3gj4A1 CYS 120 H -0.07 0.80 0.36 -0.55 8.50 9.05 3gj4A1 CYS 120 HA -0.47 0.32 1.03 -0.75 4.58 4.71 3gj4A1 CYS 120 HB2 -0.36 -0.04 0.02 -0.04 2.97 2.54 3gj4A1 CYS 120 HB3 -0.41 -0.05 -0.13 -0.04 2.97 2.33 3gj4A1 GLY 121 H -0.34 0.40 0.17 -0.55 8.43 8.12 3gj4A1 GLY 121 HA2 -1.54 0.13 0.92 -0.51 4.01 3.01 3gj4A1 GLY 121 HA3 -0.50 0.01 0.36 -0.51 4.01 3.37 3gj4A1 ASN 122 H -0.45 0.73 0.36 -0.55 8.53 8.62 3gj4A1 ASN 122 HA -0.15 0.24 0.72 -0.75 4.76 4.82 3gj4A1 ASN 122 HB2 -0.23 0.02 -0.02 -0.04 2.88 2.61 3gj4A1 ASN 122 HB3 -0.15 0.20 0.13 -0.04 2.79 2.93 3gj4A1 ASN 122 HD21 0.03 -0.16 0.08 -0.04 7.03 6.94 3gj4A1 ASN 122 HD22 -0.03 0.69 0.22 -0.04 7.74 8.58 3gj4A1 LYS 123 H -0.00 0.01 0.32 -0.55 8.42 8.19 3gj4A1 LYS 123 HA 0.03 -0.10 0.42 -0.75 4.32 3.92 3gj4A1 LYS 123 HB2 -0.02 0.14 0.26 -0.04 1.87 2.21 3gj4A1 LYS 123 HB3 0.01 0.01 0.22 -0.04 1.79 1.99 3gj4A1 LYS 123 HG2 0.01 -0.06 0.00 -0.04 1.46 1.37 3gj4A1 LYS 123 HG3 -0.03 0.02 -0.35 -0.04 1.46 1.06 3gj4A1 LYS 123 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 3gj4A1 LYS 123 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3gj4A1 LYS 123 HE2 0.01 -0.07 -0.12 -0.04 2.99 2.77 3gj4A1 LYS 123 HE3 -0.01 0.13 -0.20 -0.04 2.99 2.88 3gj4A1 VAL 124 H 0.03 0.41 0.07 -0.55 8.24 8.20 3gj4A1 VAL 124 HA -0.01 0.18 0.34 -0.75 4.13 3.88 3gj4A1 VAL 124 HB -0.01 0.03 0.03 -0.04 2.12 2.13 3gj4A1 VAL 124 HG13 -0.09 0.04 -0.02 -0.04 0.97 0.86 3gj4A1 VAL 124 HG23 0.19 0.03 -0.35 -0.04 0.95 0.77 3gj4A1 ASP 125 H 0.06 -0.09 -0.47 -0.55 8.40 7.35 3gj4A1 ASP 125 HA 0.03 0.07 0.50 -0.75 4.63 4.47 3gj4A1 ASP 125 HB2 0.02 0.15 0.01 -0.04 2.71 2.85 3gj4A1 ASP 125 HB3 0.04 -0.09 -0.03 -0.04 2.70 2.58 3gj4A1 ILE 126 H 0.06 0.32 -0.47 -0.55 8.25 7.60 3gj4A1 ILE 126 HA 0.03 0.07 0.62 -0.75 4.18 4.15 3gj4A1 ILE 126 HB 0.03 0.15 0.07 -0.04 1.89 2.11 3gj4A1 ILE 126 HG12 0.02 0.02 -0.03 -0.04 1.49 1.47 3gj4A1 ILE 126 HG13 0.03 -0.12 -0.13 -0.04 1.21 0.94 3gj4A1 ILE 126 HG23 0.03 -0.02 -0.22 -0.04 0.93 0.69 3gj4A1 ILE 126 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 3gj4A1 LYS 127 H 0.03 0.14 0.15 -0.55 8.42 8.18 3gj4A1 LYS 127 HA 0.05 0.08 0.30 -0.75 4.32 4.00 3gj4A1 LYS 127 HB2 0.02 -0.04 0.14 -0.04 1.87 1.95 3gj4A1 LYS 127 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 3gj4A1 LYS 127 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 3gj4A1 LYS 127 HG3 0.01 0.03 0.13 -0.04 1.46 1.59 3gj4A1 LYS 127 HD2 0.01 -0.00 0.06 -0.04 1.69 1.71 3gj4A1 LYS 127 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 3gj4A1 LYS 127 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.95 3gj4A1 LYS 127 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 3gj4A1 ASP 128 H 0.03 0.03 -0.17 -0.55 8.40 7.75 3gj4A1 ASP 128 HA 0.04 0.13 0.47 -0.75 4.63 4.51 3gj4A1 ASP 128 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 3gj4A1 ASP 128 HB3 0.02 -0.03 0.16 -0.04 2.70 2.80 3gj4A1 ARG 129 H 0.07 0.37 0.20 -0.55 8.46 8.55 3gj4A1 ARG 129 HA 0.03 0.01 0.41 -0.75 4.34 4.04 3gj4A1 ARG 129 HB2 0.07 0.14 -0.04 -0.04 1.90 2.03 3gj4A1 ARG 129 HB3 0.08 -0.02 0.07 -0.04 1.80 1.89 3gj4A1 ARG 129 HG2 -0.04 -0.04 -0.57 -0.04 1.67 0.97 3gj4A1 ARG 129 HG3 -0.05 -0.04 -0.13 -0.04 1.67 1.41 3gj4A1 ARG 129 HD2 -0.42 0.02 -0.05 -0.04 3.22 2.73 3gj4A1 ARG 129 HD3 -0.26 -0.06 -0.07 -0.04 3.22 2.79 3gj4A1 LYS 130 H 0.02 0.32 0.32 -0.55 8.42 8.52 3gj4A1 LYS 130 HA 0.01 0.15 0.67 -0.75 4.32 4.39 3gj4A1 LYS 130 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 3gj4A1 LYS 130 HB3 0.01 -0.09 -0.05 -0.04 1.79 1.62 3gj4A1 LYS 130 HG2 0.02 0.10 -0.05 -0.04 1.46 1.49 3gj4A1 LYS 130 HG3 0.02 0.03 -0.08 -0.04 1.46 1.39 3gj4A1 LYS 130 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.59 3gj4A1 LYS 130 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 3gj4A1 LYS 130 HE2 0.02 0.02 -0.05 -0.04 2.99 2.94 3gj4A1 LYS 130 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.91 3gj4A1 VAL 131 H 0.02 0.62 0.23 -0.55 8.24 8.55 3gj4A1 VAL 131 HA -0.09 0.12 0.72 -0.75 4.13 4.13 3gj4A1 VAL 131 HB 0.14 -0.08 0.17 -0.04 2.12 2.31 3gj4A1 VAL 131 HG13 -0.45 0.02 -0.16 -0.04 0.97 0.34 3gj4A1 VAL 131 HG23 0.02 -0.01 -0.11 -0.04 0.95 0.81 3gj4A1 LYS 132 H -0.09 0.20 0.11 -0.55 8.42 8.09 3gj4A1 LYS 132 HA -0.08 0.19 0.62 -0.75 4.32 4.29 3gj4A1 LYS 132 HB2 -0.04 0.01 0.04 -0.04 1.87 1.84 3gj4A1 LYS 132 HB3 -0.01 -0.11 0.10 -0.04 1.79 1.72 3gj4A1 LYS 132 HG2 0.01 0.01 -0.12 -0.04 1.46 1.31 3gj4A1 LYS 132 HG3 -0.01 0.14 -0.25 -0.04 1.46 1.29 3gj4A1 LYS 132 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 3gj4A1 LYS 132 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.62 3gj4A1 LYS 132 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 3gj4A1 LYS 132 HE3 0.07 -0.03 -0.00 -0.04 2.99 2.98 3gj4A1 ALA 133 H -0.04 0.17 0.11 -0.55 8.40 8.10 3gj4A1 ALA 133 HA -0.13 0.08 0.31 -0.75 4.34 3.85 3gj4A1 ALA 133 HB3 0.01 0.04 -0.05 -0.04 1.41 1.37 3gj4A1 LYS 134 H -0.04 0.04 -0.19 -0.55 8.42 7.68 3gj4A1 LYS 134 HA -0.04 0.18 0.36 -0.75 4.32 4.06 3gj4A1 LYS 134 HB2 -0.03 0.07 0.06 -0.04 1.87 1.93 3gj4A1 LYS 134 HB3 -0.01 0.02 0.06 -0.04 1.79 1.81 3gj4A1 LYS 134 HG2 -0.02 -0.17 -0.04 -0.04 1.46 1.19 3gj4A1 LYS 134 HG3 -0.03 0.05 -0.18 -0.04 1.46 1.25 3gj4A1 LYS 134 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 3gj4A1 LYS 134 HD3 -0.01 0.05 -0.04 -0.04 1.68 1.64 3gj4A1 LYS 134 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 3gj4A1 LYS 134 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.91 3gj4A1 SER 135 H -0.12 0.28 -0.55 -0.55 8.46 7.52 3gj4A1 SER 135 HA -0.10 0.20 0.74 -0.75 4.49 4.58 3gj4A1 SER 135 HB2 -0.21 0.03 0.04 -0.04 3.95 3.76 3gj4A1 SER 135 HB3 -0.22 -0.04 0.07 -0.04 3.93 3.70 3gj4A1 ILE 136 H -0.19 0.40 -0.26 -0.55 8.25 7.65 3gj4A1 ILE 136 HA -0.40 -0.03 0.58 -0.75 4.18 3.58 3gj4A1 ILE 136 HB -0.33 0.14 0.16 -0.04 1.89 1.81 3gj4A1 ILE 136 HG12 -0.50 -0.07 -0.21 -0.04 1.49 0.67 3gj4A1 ILE 136 HG13 -0.28 0.39 -0.19 -0.04 1.21 1.09 3gj4A1 ILE 136 HG23 -0.56 -0.04 -0.14 -0.04 0.93 0.15 3gj4A1 ILE 136 HD13 -0.19 -0.01 -0.19 -0.04 0.88 0.45 3gj4A1 VAL 137 H 0.23 0.01 0.22 -0.55 8.24 8.15 3gj4A1 VAL 137 HA -0.06 0.25 0.87 -0.75 4.13 4.44 3gj4A1 VAL 137 HB 0.05 0.03 -0.07 -0.04 2.12 2.08 3gj4A1 VAL 137 HG13 -0.05 0.00 -0.06 -0.04 0.97 0.82 3gj4A1 VAL 137 HG23 -0.04 0.01 -0.41 -0.04 0.95 0.47 3gj4A1 PHE 138 H 0.36 0.00 0.13 -0.55 8.34 8.27 3gj4A1 PHE 138 HA -0.07 0.14 0.33 -0.75 4.62 4.27 3gj4A1 PHE 138 HB2 -0.18 0.03 0.11 -0.04 3.15 3.07 3gj4A1 PHE 138 HB3 -0.05 -0.03 0.04 -0.04 3.06 2.98 3gj4A1 PHE 138 HD2 -0.11 0.00 -0.12 -0.04 7.28 7.01 3gj4A1 PHE 138 HE2 -0.20 0.03 -0.06 -0.04 7.38 7.10 3gj4A1 PHE 138 HZ -0.27 0.05 -0.02 -0.04 7.32 7.03 3gj4A1 HIS 139 H 0.35 0.06 -0.26 -0.55 8.41 8.02 3gj4A1 HIS 139 HA -0.15 0.03 0.26 -0.75 4.63 4.02 3gj4A1 HIS 139 HB2 -0.10 0.31 -0.34 -0.04 3.26 3.10 3gj4A1 HIS 139 HB3 0.05 -0.08 -0.15 -0.04 3.20 2.98 3gj4A1 HIS 139 HD2 -0.12 0.22 -0.09 -0.04 6.97 6.94 3gj4A1 HIS 139 HE1 -0.14 0.23 -0.06 -0.04 7.75 7.73 3gj4A1 ARG 140 H -0.79 0.10 -0.34 -0.55 8.46 6.88 3gj4A1 ARG 140 HA -0.34 0.10 0.37 -0.75 4.34 3.72 3gj4A1 ARG 140 HB2 -0.31 0.12 0.07 -0.04 1.90 1.74 3gj4A1 ARG 140 HB3 -0.24 0.03 0.07 -0.04 1.80 1.62 3gj4A1 ARG 140 HG2 -0.52 0.02 0.03 -0.04 1.67 1.16 3gj4A1 ARG 140 HG3 -1.11 -0.12 0.02 -0.04 1.67 0.42 3gj4A1 ARG 140 HD2 -0.13 0.01 0.03 -0.04 3.22 3.09 3gj4A1 ARG 140 HD3 -0.18 0.01 0.06 -0.04 3.22 3.07 3gj4A1 LYS 141 H -0.32 0.25 -0.43 -0.55 8.42 7.36 3gj4A1 LYS 141 HA -0.18 0.10 0.48 -0.75 4.32 3.96 3gj4A1 LYS 141 HB2 -0.46 0.13 0.13 -0.04 1.87 1.63 3gj4A1 LYS 141 HB3 -0.25 -0.04 0.02 -0.04 1.79 1.47 3gj4A1 LYS 141 HG2 -0.14 -0.00 -0.01 -0.04 1.46 1.27 3gj4A1 LYS 141 HG3 -0.18 0.10 0.01 -0.04 1.46 1.36 3gj4A1 LYS 141 HD2 -0.13 -0.05 -0.02 -0.04 1.69 1.44 3gj4A1 LYS 141 HD3 -0.11 -0.02 -0.01 -0.04 1.68 1.50 3gj4A1 LYS 141 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 3gj4A1 LYS 141 HE3 -0.05 0.02 -0.09 -0.04 2.99 2.83 3gj4A1 LYS 142 H -0.35 0.24 -0.13 -0.55 8.42 7.62 3gj4A1 LYS 142 HA -0.20 0.22 0.65 -0.75 4.32 4.23 3gj4A1 LYS 142 HB2 -0.48 -0.05 0.02 -0.04 1.87 1.31 3gj4A1 LYS 142 HB3 -0.37 0.01 0.09 -0.04 1.79 1.48 3gj4A1 LYS 142 HG2 -1.01 0.07 -0.04 -0.04 1.46 0.44 3gj4A1 LYS 142 HG3 -1.50 -0.08 -0.05 -0.04 1.46 -0.21 3gj4A1 LYS 142 HD2 -0.31 0.12 -0.27 -0.04 1.69 1.18 3gj4A1 LYS 142 HD3 -0.40 -0.05 -0.08 -0.04 1.68 1.10 3gj4A1 LYS 142 HE2 -0.37 -0.05 -0.05 -0.04 2.99 2.49 3gj4A1 LYS 142 HE3 -0.12 0.06 -0.00 -0.04 2.99 2.89 3gj4A1 ASN 143 H -0.13 0.26 -0.19 -0.55 8.53 7.92 3gj4A1 ASN 143 HA -0.02 0.03 0.26 -0.75 4.76 4.28 3gj4A1 ASN 143 HB2 0.04 0.42 0.59 -0.04 2.88 3.88 3gj4A1 ASN 143 HB3 0.08 -0.07 0.20 -0.04 2.79 2.96 3gj4A1 ASN 143 HD21 0.00 -0.06 -0.06 -0.04 7.03 6.87 3gj4A1 ASN 143 HD22 0.02 0.06 -0.05 -0.04 7.74 7.74 3gj4A1 LEU 144 H -0.08 0.12 -0.03 -0.55 8.37 7.82 3gj4A1 LEU 144 HA -0.07 0.17 0.53 -0.75 4.35 4.23 3gj4A1 LEU 144 HB2 0.03 -0.21 0.00 -0.04 1.64 1.42 3gj4A1 LEU 144 HB3 -0.05 0.08 -0.01 -0.04 1.64 1.61 3gj4A1 LEU 144 HG -0.09 -0.05 -0.14 -0.04 1.64 1.32 3gj4A1 LEU 144 HD13 0.17 -0.04 -0.17 -0.04 0.93 0.85 3gj4A1 LEU 144 HD23 0.13 0.03 -0.15 -0.04 0.89 0.86 3gj4A1 GLN 145 H -0.80 0.28 0.29 -0.55 8.47 7.70 3gj4A1 GLN 145 HA -0.42 0.13 0.71 -0.75 4.36 4.02 3gj4A1 GLN 145 HB2 -1.86 0.08 0.09 -0.04 2.15 0.41 3gj4A1 GLN 145 HB3 -2.06 -0.02 0.14 -0.04 2.02 0.04 3gj4A1 GLN 145 HG2 -1.35 -0.03 -0.08 -0.04 2.40 0.90 3gj4A1 GLN 145 HG3 -1.30 0.00 -0.31 -0.04 2.39 0.75 3gj4A1 GLN 145 HE21 -0.31 -0.02 0.05 -0.04 6.97 6.65 3gj4A1 GLN 145 HE22 -1.18 0.23 0.05 -0.04 7.69 6.74 3gj4A1 TYR 146 H -0.47 0.21 0.17 -0.55 8.29 7.64 3gj4A1 TYR 146 HA -0.50 0.38 1.14 -0.75 4.56 4.83 3gj4A1 TYR 146 HB2 -1.21 -0.06 -0.09 -0.04 3.06 1.66 3gj4A1 TYR 146 HB3 -0.90 0.03 0.03 -0.04 2.98 2.09 3gj4A1 TYR 146 HD2 -0.18 0.00 -0.22 -0.04 7.15 6.72 3gj4A1 TYR 146 HE2 0.04 -0.06 -0.22 -0.04 6.85 6.57 3gj4A1 TYR 147 H -1.16 0.57 0.28 -0.55 8.29 7.43 3gj4A1 TYR 147 HA -0.48 0.10 0.61 -0.75 4.56 4.04 3gj4A1 TYR 147 HB2 -0.46 -0.05 -0.02 -0.04 3.06 2.49 3gj4A1 TYR 147 HB3 -0.35 0.14 -0.02 -0.04 2.98 2.71 3gj4A1 TYR 147 HD2 -0.27 -0.03 -0.07 -0.04 7.15 6.74 3gj4A1 TYR 147 HE2 -0.15 0.01 -0.12 -0.04 6.85 6.55 3gj4A1 ASP 148 H -0.10 0.14 0.09 -0.55 8.40 7.98 3gj4A1 ASP 148 HA -0.10 0.09 0.79 -0.75 4.63 4.66 3gj4A1 ASP 148 HB2 0.18 -0.00 0.08 -0.04 2.71 2.93 3gj4A1 ASP 148 HB3 0.18 -0.02 -0.05 -0.04 2.70 2.77 3gj4A1 ILE 149 H -0.11 0.69 0.29 -0.55 8.25 8.58 3gj4A1 ILE 149 HA -0.03 0.25 0.41 -0.75 4.18 4.06 3gj4A1 ILE 149 HB 0.03 0.03 -0.08 -0.04 1.89 1.83 3gj4A1 ILE 149 HG12 -0.29 0.04 -0.32 -0.04 1.49 0.87 3gj4A1 ILE 149 HG13 -0.14 -0.28 -0.33 -0.04 1.21 0.43 3gj4A1 ILE 149 HG23 -0.23 0.05 -0.31 -0.04 0.93 0.39 3gj4A1 ILE 149 HD13 -0.61 0.02 -0.19 -0.04 0.88 0.06 3gj4A1 SER 150 H 0.22 0.68 0.04 -0.55 8.46 8.85 3gj4A1 SER 150 HA 0.10 -0.16 0.77 -0.75 4.49 4.45 3gj4A1 SER 150 HB2 0.15 -0.01 -0.03 -0.04 3.95 4.02 3gj4A1 SER 150 HB3 0.26 0.07 0.10 -0.04 3.93 4.31 3gj4A1 ALA 151 H 0.14 0.12 0.07 -0.55 8.40 8.19 3gj4A1 ALA 151 HA 0.36 0.19 0.37 -0.75 4.34 4.52 3gj4A1 ALA 151 HB3 0.25 0.05 -0.06 -0.04 1.41 1.61 3gj4A1 LYS 152 H 0.10 -0.02 -0.13 -0.55 8.42 7.81 3gj4A1 LYS 152 HA 0.05 0.23 0.32 -0.75 4.32 4.16 3gj4A1 LYS 152 HB2 0.05 -0.09 0.01 -0.04 1.87 1.80 3gj4A1 LYS 152 HB3 0.04 0.02 -0.00 -0.04 1.79 1.81 3gj4A1 LYS 152 HG2 0.05 -0.11 0.01 -0.04 1.46 1.38 3gj4A1 LYS 152 HG3 0.04 0.05 -0.02 -0.04 1.46 1.49 3gj4A1 LYS 152 HD2 0.03 0.05 0.03 -0.04 1.69 1.75 3gj4A1 LYS 152 HD3 0.04 0.04 -0.07 -0.04 1.68 1.65 3gj4A1 LYS 152 HE2 0.02 0.08 -0.03 -0.04 2.99 3.02 3gj4A1 LYS 152 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.88 3gj4A1 SER 153 H 0.11 0.02 -0.40 -0.55 8.46 7.64 3gj4A1 SER 153 HA 0.05 0.25 0.98 -0.75 4.49 5.01 3gj4A1 SER 153 HB2 0.07 0.03 0.15 -0.04 3.95 4.15 3gj4A1 SER 153 HB3 0.06 0.02 -0.18 -0.04 3.93 3.78 3gj4A1 ASN 154 H 0.11 0.31 -0.27 -0.55 8.53 8.13 3gj4A1 ASN 154 HA 0.12 0.07 0.32 -0.75 4.76 4.52 3gj4A1 ASN 154 HB2 0.05 0.25 0.22 -0.04 2.88 3.36 3gj4A1 ASN 154 HB3 0.03 -0.11 0.20 -0.04 2.79 2.87 3gj4A1 ASN 154 HD21 -0.08 0.70 -0.12 -0.04 7.03 7.49 3gj4A1 ASN 154 HD22 -0.03 -0.10 -0.09 -0.04 7.74 7.48 3gj4A1 TYR 155 H 0.25 0.04 -0.30 -0.55 8.29 7.74 3gj4A1 TYR 155 HA 0.09 0.10 0.32 -0.75 4.56 4.32 3gj4A1 TYR 155 HB2 0.07 0.07 0.00 -0.04 3.06 3.16 3gj4A1 TYR 155 HB3 0.08 -0.19 0.06 -0.04 2.98 2.89 3gj4A1 TYR 155 HD2 0.06 -0.08 -0.19 -0.04 7.15 6.90 3gj4A1 TYR 155 HE2 0.07 0.01 -0.15 -0.04 6.85 6.74 3gj4A1 ASN 156 H -0.22 0.18 0.21 -0.55 8.53 8.15 3gj4A1 ASN 156 HA -0.24 0.02 0.37 -0.75 4.76 4.15 3gj4A1 ASN 156 HB2 -0.56 0.10 -0.10 -0.04 2.88 2.28 3gj4A1 ASN 156 HB3 -0.37 -0.02 0.24 -0.04 2.79 2.60 3gj4A1 ASN 156 HD21 -0.20 -0.04 0.02 -0.04 7.03 6.76 3gj4A1 ASN 156 HD22 -0.32 0.53 0.08 -0.04 7.74 7.98 3gj4A1 PHE 157 H 0.21 0.48 -0.35 -0.55 8.34 8.13 3gj4A1 PHE 157 HA 0.30 0.03 0.13 -0.75 4.62 4.32 3gj4A1 PHE 157 HB2 0.09 -0.01 -0.00 -0.04 3.15 3.19 3gj4A1 PHE 157 HB3 0.10 0.00 0.07 -0.04 3.06 3.20 3gj4A1 PHE 157 HD2 -0.04 -0.05 -0.12 -0.04 7.28 7.03 3gj4A1 PHE 157 HE2 -0.33 0.12 -0.06 -0.04 7.38 7.06 3gj4A1 PHE 157 HZ -0.14 0.02 -0.03 -0.04 7.32 7.13 3gj4A1 GLU 158 H 0.21 0.05 -0.29 -0.55 8.60 8.02 3gj4A1 GLU 158 HA 0.31 0.14 0.32 -0.75 4.29 4.31 3gj4A1 GLU 158 HB2 0.55 0.03 0.05 -0.04 2.09 2.69 3gj4A1 GLU 158 HB3 0.43 0.02 0.04 -0.04 1.99 2.43 3gj4A1 GLU 158 HG2 0.11 0.02 -0.33 -0.04 2.34 2.09 3gj4A1 GLU 158 HG3 0.28 0.04 -0.06 -0.04 2.34 2.56 3gj4A1 LYS 159 H -0.17 0.31 -0.35 -0.55 8.42 7.66 3gj4A1 LYS 159 HA -0.29 0.01 0.22 -0.75 4.32 3.51 3gj4A1 LYS 159 HB2 -0.90 0.16 0.10 -0.04 1.87 1.19 3gj4A1 LYS 159 HB3 -1.64 0.01 -0.00 -0.04 1.79 0.11 3gj4A1 LYS 159 HG2 -0.27 -0.03 -0.01 -0.04 1.46 1.11 3gj4A1 LYS 159 HG3 -0.32 -0.10 0.07 -0.04 1.46 1.07 3gj4A1 LYS 159 HD2 -0.39 0.02 0.05 -0.04 1.69 1.34 3gj4A1 LYS 159 HD3 -0.38 0.04 0.02 -0.04 1.68 1.32 3gj4A1 LYS 159 HE2 -0.10 0.02 0.01 -0.04 2.99 2.87 3gj4A1 LYS 159 HE3 -0.15 -0.08 0.04 -0.04 2.99 2.76 3gj4A1 PRO 160 HA -0.05 0.05 0.39 -0.51 4.44 4.33 3gj4A1 PRO 160 HB2 -0.87 0.05 -0.09 -0.04 2.28 1.34 3gj4A1 PRO 160 HB3 -0.38 0.01 -0.04 -0.04 2.02 1.57 3gj4A1 PRO 160 HG2 -0.34 0.04 -0.06 -0.04 2.03 1.63 3gj4A1 PRO 160 HG3 -0.25 0.01 -0.08 -0.04 2.03 1.67 3gj4A1 PRO 160 HD2 -0.26 0.31 -0.18 -0.04 3.68 3.51 3gj4A1 PRO 160 HD3 -0.44 0.12 0.05 -0.04 3.65 3.34 3gj4A1 PHE 161 H -0.31 0.25 -0.39 -0.55 8.34 7.34 3gj4A1 PHE 161 HA -0.47 0.06 0.30 -0.75 4.62 3.76 3gj4A1 PHE 161 HB2 -0.62 0.08 0.04 -0.04 3.15 2.61 3gj4A1 PHE 161 HB3 -0.63 0.01 -0.02 -0.04 3.06 2.37 3gj4A1 PHE 161 HD2 -0.66 0.03 -0.01 -0.04 7.28 6.59 3gj4A1 PHE 161 HE2 -0.66 0.03 -0.06 -0.04 7.38 6.65 3gj4A1 PHE 161 HZ -0.06 -0.03 -0.08 -0.04 7.32 7.11 3gj4A1 LEU 162 H -0.03 0.50 -0.10 -0.55 8.37 8.20 3gj4A1 LEU 162 HA -0.36 0.02 0.37 -0.75 4.35 3.63 3gj4A1 LEU 162 HB2 -0.72 -0.03 0.01 -0.04 1.64 0.86 3gj4A1 LEU 162 HB3 -0.21 0.06 0.09 -0.04 1.64 1.54 3gj4A1 LEU 162 HG -0.20 0.05 -0.24 -0.04 1.64 1.21 3gj4A1 LEU 162 HD13 -0.70 0.03 -0.10 -0.04 0.93 0.12 3gj4A1 LEU 162 HD23 -0.24 -0.01 -0.04 -0.04 0.89 0.56 3gj4A1 TRP 163 H 0.14 0.54 -0.11 -0.55 7.97 7.99 3gj4A1 TRP 163 HA -0.04 0.04 0.37 -0.75 4.62 4.25 3gj4A1 TRP 163 HB2 0.15 0.00 0.07 -0.04 3.23 3.41 3gj4A1 TRP 163 HB3 0.03 0.07 0.07 -0.04 3.23 3.35 3gj4A1 TRP 163 HD1 0.04 -0.00 0.01 -0.04 7.22 7.22 3gj4A1 TRP 163 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.15 3gj4A1 TRP 163 HE3 -0.05 0.04 -0.29 -0.04 7.59 7.25 3gj4A1 TRP 163 HZ2 -0.02 0.09 0.01 -0.04 7.44 7.47 3gj4A1 TRP 163 HZ3 -0.03 -0.09 -0.17 -0.04 7.13 6.81 3gj4A1 TRP 163 HH2 -0.01 0.07 0.05 -0.04 7.19 7.26 3gj4A1 LEU 164 H 0.16 0.43 -0.28 -0.55 8.37 8.14 3gj4A1 LEU 164 HA -0.07 0.02 0.31 -0.75 4.35 3.86 3gj4A1 LEU 164 HB2 -0.09 0.07 0.06 -0.04 1.64 1.64 3gj4A1 LEU 164 HB3 0.04 -0.00 -0.09 -0.04 1.64 1.55 3gj4A1 LEU 164 HG 0.22 0.03 -0.03 -0.04 1.64 1.81 3gj4A1 LEU 164 HD13 -0.24 -0.02 -0.19 -0.04 0.93 0.45 3gj4A1 LEU 164 HD23 0.18 -0.00 -0.15 -0.04 0.89 0.88 3gj4A1 ALA 165 H 0.15 0.56 -0.17 -0.55 8.40 8.39 3gj4A1 ALA 165 HA 0.04 0.02 0.40 -0.75 4.34 4.05 3gj4A1 ALA 165 HB3 0.21 0.01 0.01 -0.04 1.41 1.60 3gj4A1 ARG 166 H -0.12 0.61 -0.13 -0.55 8.46 8.27 3gj4A1 ARG 166 HA -0.11 0.03 0.48 -0.75 4.34 3.98 3gj4A1 ARG 166 HB2 -0.30 0.13 0.15 -0.04 1.90 1.83 3gj4A1 ARG 166 HB3 -0.20 -0.09 -0.05 -0.04 1.80 1.42 3gj4A1 ARG 166 HG2 -0.10 0.00 0.08 -0.04 1.67 1.61 3gj4A1 ARG 166 HG3 -0.14 0.03 0.04 -0.04 1.67 1.57 3gj4A1 ARG 166 HD2 -0.09 -0.08 -0.10 -0.04 3.22 2.91 3gj4A1 ARG 166 HD3 -0.09 -0.02 0.03 -0.04 3.22 3.09 3gj4A1 LYS 167 H -0.45 0.50 -0.20 -0.55 8.42 7.72 3gj4A1 LYS 167 HA -0.34 -0.02 0.27 -0.75 4.32 3.48 3gj4A1 LYS 167 HB2 -0.50 0.08 0.14 -0.04 1.87 1.55 3gj4A1 LYS 167 HB3 -0.38 -0.00 0.02 -0.04 1.79 1.38 3gj4A1 LYS 167 HG2 -1.55 0.10 0.04 -0.04 1.46 0.02 3gj4A1 LYS 167 HG3 -2.16 -0.07 -0.02 -0.04 1.46 -0.83 3gj4A1 LYS 167 HD2 -0.46 -0.02 -0.01 -0.04 1.69 1.15 3gj4A1 LYS 167 HD3 -0.70 -0.03 -0.01 -0.04 1.68 0.90 3gj4A1 LYS 167 HE2 -0.19 -0.01 0.01 -0.04 2.99 2.75 3gj4A1 LYS 167 HE3 -0.25 0.04 0.01 -0.04 2.99 2.76 3gj4A1 LEU 168 H -0.21 0.48 -0.15 -0.55 8.37 7.94 3gj4A1 LEU 168 HA -0.13 0.08 0.33 -0.75 4.35 3.87 3gj4A1 LEU 168 HB2 -0.46 -0.01 0.08 -0.04 1.64 1.20 3gj4A1 LEU 168 HB3 -0.50 -0.04 0.00 -0.04 1.64 1.06 3gj4A1 LEU 168 HG -0.23 0.02 0.06 -0.04 1.64 1.45 3gj4A1 LEU 168 HD13 -0.56 -0.05 -0.21 -0.04 0.93 0.07 3gj4A1 LEU 168 HD23 -0.17 0.02 0.03 -0.04 0.89 0.73 3gj4A1 ILE 169 H -0.08 0.49 -0.07 -0.55 8.25 8.03 3gj4A1 ILE 169 HA 0.05 0.10 0.64 -0.75 4.18 4.21 3gj4A1 ILE 169 HB -0.00 0.04 0.04 -0.04 1.89 1.92 3gj4A1 ILE 169 HG12 0.05 0.10 0.03 -0.04 1.49 1.63 3gj4A1 ILE 169 HG13 0.09 -0.09 -0.05 -0.04 1.21 1.12 3gj4A1 ILE 169 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.82 3gj4A1 ILE 169 HD13 0.23 0.00 -0.13 -0.04 0.88 0.94 3gj4A1 GLY 170 H -0.09 0.37 -0.24 -0.55 8.43 7.93 3gj4A1 GLY 170 HA2 -0.08 0.04 0.28 -0.51 4.01 3.73 3gj4A1 GLY 170 HA3 -0.04 0.06 0.49 -0.51 4.01 4.01 3gj4A1 ASP 171 H -0.07 0.40 0.02 -0.55 8.40 8.20 3gj4A1 ASP 171 HA -0.03 0.18 0.78 -0.75 4.63 4.81 3gj4A1 ASP 171 HB2 -0.01 0.17 -0.25 -0.04 2.71 2.58 3gj4A1 ASP 171 HB3 -0.02 -0.03 0.03 -0.04 2.70 2.65 3gj4A1 PRO 172 HA -0.08 0.10 0.39 -0.51 4.44 4.34 3gj4A1 PRO 172 HB2 -0.03 0.02 -0.01 -0.04 2.28 2.23 3gj4A1 PRO 172 HB3 -0.04 0.05 0.07 -0.04 2.02 2.05 3gj4A1 PRO 172 HG2 -0.02 -0.00 0.01 -0.04 2.03 1.98 3gj4A1 PRO 172 HG3 -0.02 0.06 0.03 -0.04 2.03 2.05 3gj4A1 PRO 172 HD2 -0.03 0.15 0.18 -0.04 3.68 3.94 3gj4A1 PRO 172 HD3 -0.05 0.19 -0.03 -0.04 3.65 3.73 3gj4A1 ASN 173 H -0.02 0.05 -0.47 -0.55 8.53 7.54 3gj4A1 ASN 173 HA -0.02 0.21 0.68 -0.75 4.76 4.88 3gj4A1 ASN 173 HB2 -0.00 0.00 -0.04 -0.04 2.88 2.79 3gj4A1 ASN 173 HB3 -0.00 -0.01 0.09 -0.04 2.79 2.83 3gj4A1 ASN 173 HD21 -0.00 0.01 -0.04 -0.04 7.03 6.96 3gj4A1 ASN 173 HD22 -0.00 0.01 -0.03 -0.04 7.74 7.68 3gj4A1 LEU 174 H -0.04 0.38 -0.32 -0.55 8.37 7.84 3gj4A1 LEU 174 HA 0.01 -0.05 0.42 -0.75 4.35 3.97 3gj4A1 LEU 174 HB2 -0.02 0.09 0.08 -0.04 1.64 1.75 3gj4A1 LEU 174 HB3 -0.06 0.02 0.01 -0.04 1.64 1.58 3gj4A1 LEU 174 HG 0.05 -0.03 -0.20 -0.04 1.64 1.42 3gj4A1 LEU 174 HD13 0.07 -0.03 0.00 -0.04 0.93 0.93 3gj4A1 LEU 174 HD23 0.05 -0.00 -0.24 -0.04 0.89 0.66 3gj4A1 GLU 175 H 0.04 0.04 0.24 -0.55 8.60 8.38 3gj4A1 GLU 175 HA -0.10 0.19 0.79 -0.75 4.29 4.42 3gj4A1 GLU 175 HB2 0.05 -0.09 -0.01 -0.04 2.09 2.00 3gj4A1 GLU 175 HB3 0.04 0.07 -0.01 -0.04 1.99 2.04 3gj4A1 GLU 175 HG2 -0.00 0.24 -0.44 -0.04 2.34 2.09 3gj4A1 GLU 175 HG3 0.02 -0.04 -0.07 -0.04 2.34 2.21 3gj4A1 PHE 176 H 0.00 0.16 0.07 -0.55 8.34 8.02 3gj4A1 PHE 176 HA 0.13 0.20 0.86 -0.75 4.62 5.05 3gj4A1 PHE 176 HB2 0.11 -0.05 0.05 -0.04 3.15 3.22 3gj4A1 PHE 176 HB3 0.18 0.11 -0.07 -0.04 3.06 3.24 3gj4A1 PHE 176 HD2 0.13 0.01 -0.17 -0.04 7.28 7.21 3gj4A1 PHE 176 HE2 -0.10 0.05 -0.12 -0.04 7.38 7.17 3gj4A1 PHE 176 HZ -0.30 0.03 -0.43 -0.04 7.32 6.58 3gj4A1 VAL 177 H 0.25 0.58 0.26 -0.55 8.24 8.78 3gj4A1 VAL 177 HA 0.12 0.05 0.43 -0.75 4.13 3.98 3gj4A1 VAL 177 HB 0.07 -0.02 -0.04 -0.04 2.12 2.10 3gj4A1 VAL 177 HG13 0.10 -0.02 -0.22 -0.04 0.97 0.79 3gj4A1 VAL 177 HG23 0.13 0.08 -0.09 -0.04 0.95 1.03 3gj4A1 ALA 178 H 0.17 0.24 0.02 -0.55 8.40 8.28 3gj4A1 ALA 178 HA 0.11 0.13 0.52 -0.75 4.34 4.34 3gj4A1 ALA 178 HB3 0.05 0.02 -0.05 -0.04 1.41 1.39 3gj4A1 MET 179 H 0.09 0.11 0.09 -0.55 8.47 8.22 3gj4A1 MET 179 HA 0.15 0.07 0.61 -0.75 4.52 4.59 3gj4A1 MET 179 HB2 0.11 -0.06 0.12 -0.04 2.15 2.29 3gj4A1 MET 179 HB3 0.04 -0.01 0.10 -0.04 2.03 2.12 3gj4A1 MET 179 HG2 0.05 -0.05 0.02 -0.04 2.63 2.60 3gj4A1 MET 179 HG3 0.01 0.32 -0.06 -0.04 2.56 2.79 3gj4A1 MET 179 HE3 0.20 -0.02 0.00 -0.04 2.10 2.24 3gj4A1 PRO 180 HA -0.18 0.05 0.46 -0.51 4.44 4.26 3gj4A1 PRO 180 HB2 -0.75 0.01 -0.08 -0.04 2.28 1.42 3gj4A1 PRO 180 HB3 -0.59 0.10 0.18 -0.04 2.02 1.66 3gj4A1 PRO 180 HG2 -0.55 0.01 0.05 -0.04 2.03 1.50 3gj4A1 PRO 180 HG3 -0.75 0.09 0.19 -0.04 2.03 1.52 3gj4A1 PRO 180 HD2 0.07 0.05 0.14 -0.04 3.68 3.90 3gj4A1 PRO 180 HD3 0.13 0.11 0.28 -0.04 3.65 4.13 3gj4A1 ALA 181 H -0.25 0.07 0.17 -0.55 8.40 7.85 3gj4A1 ALA 181 HA -0.14 0.10 0.58 -0.75 4.34 4.13 3gj4A1 ALA 181 HB3 -0.13 -0.00 0.13 -0.04 1.41 1.37 3gj4A1 LEU 182 H -0.16 0.19 0.21 -0.55 8.37 8.05 3gj4A1 LEU 182 HA -0.30 0.25 1.03 -0.75 4.35 4.58 3gj4A1 LEU 182 HB2 -0.19 -0.03 -0.01 -0.04 1.64 1.37 3gj4A1 LEU 182 HB3 -0.32 0.08 0.00 -0.04 1.64 1.37 3gj4A1 LEU 182 HG -0.27 0.20 -0.22 -0.04 1.64 1.32 3gj4A1 LEU 182 HD13 -0.26 -0.03 -0.03 -0.04 0.93 0.57 3gj4A1 LEU 182 HD23 -0.75 -0.02 -0.30 -0.04 0.89 -0.22 3gj4A1 ALA 183 H -0.17 0.54 0.29 -0.55 8.40 8.51 3gj4A1 ALA 183 HA -0.08 0.03 0.57 -0.75 4.34 4.11 3gj4A1 ALA 183 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.40 3gj4A1 PRO 184 HA -0.04 0.06 0.32 -0.51 4.44 4.28 3gj4A1 PRO 184 HB2 -0.02 0.05 -0.06 -0.04 2.28 2.21 3gj4A1 PRO 184 HB3 -0.02 -0.00 0.10 -0.04 2.02 2.05 3gj4A1 PRO 184 HG2 -0.03 -0.00 0.07 -0.04 2.03 2.03 3gj4A1 PRO 184 HG3 -0.03 0.03 0.12 -0.04 2.03 2.11 3gj4A1 PRO 184 HD2 -0.04 0.06 0.14 -0.04 3.68 3.81 3gj4A1 PRO 184 HD3 -0.05 0.11 0.28 -0.04 3.65 3.95 3gj4A1 PRO 185 HA 0.01 0.10 0.46 -0.51 4.44 4.49 3gj4A1 PRO 185 HB2 0.01 -0.04 0.04 -0.04 2.28 2.24 3gj4A1 PRO 185 HB3 0.03 0.00 0.22 -0.04 2.02 2.23 3gj4A1 PRO 185 HG2 0.01 -0.04 0.10 -0.04 2.03 2.07 3gj4A1 PRO 185 HG3 0.02 0.13 0.08 -0.04 2.03 2.21 3gj4A1 PRO 185 HD2 -0.01 0.05 0.17 -0.04 3.68 3.86 3gj4A1 PRO 185 HD3 -0.02 0.13 0.19 -0.04 3.65 3.91 3gj4A1 GLU 186 H 0.01 0.57 0.41 -0.55 8.60 9.04 3gj4A1 GLU 186 HA 0.00 0.14 0.68 -0.75 4.29 4.36 3gj4A1 GLU 186 HB2 0.02 -0.12 0.10 -0.04 2.09 2.05 3gj4A1 GLU 186 HB3 0.01 -0.06 0.09 -0.04 1.99 1.99 3gj4A1 GLU 186 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.37 3gj4A1 GLU 186 HG3 0.00 0.12 0.12 -0.04 2.34 2.55 3gj4A1 VAL 187 H 0.02 0.22 -0.02 -0.55 8.24 7.92 3gj4A1 VAL 187 HA 0.01 0.22 0.81 -0.75 4.13 4.42 3gj4A1 VAL 187 HB 0.02 0.05 0.02 -0.04 2.12 2.16 3gj4A1 VAL 187 HG13 0.02 0.00 -0.19 -0.04 0.97 0.76 3gj4A1 VAL 187 HG23 0.03 -0.04 -0.35 -0.04 0.95 0.55 3gj4A1 VAL 188 H 0.01 0.15 0.09 -0.55 8.24 7.94 3gj4A1 VAL 188 HA 0.01 0.16 0.59 -0.75 4.13 4.13 3gj4A1 VAL 188 HB -0.01 -0.06 -0.01 -0.04 2.12 2.01 3gj4A1 VAL 188 HG13 -0.00 0.02 -0.05 -0.04 0.97 0.90 3gj4A1 VAL 188 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 3gj4A1 MET 189 H 0.01 0.26 0.13 -0.55 8.47 8.32 3gj4A1 MET 189 HA -0.04 0.14 0.90 -0.75 4.52 4.77 3gj4A1 MET 189 HB2 0.00 -0.07 0.02 -0.04 2.15 2.07 3gj4A1 MET 189 HB3 -0.01 0.07 0.15 -0.04 2.03 2.20 3gj4A1 MET 189 HG2 -0.53 -0.04 -0.10 -0.04 2.63 1.92 3gj4A1 MET 189 HG3 -0.29 0.05 -0.33 -0.04 2.56 1.95 3gj4A1 MET 189 HE3 -0.34 0.03 -0.21 -0.04 2.10 1.54 3gj4A1 ASP 190 H -0.06 0.24 0.01 -0.55 8.40 8.04 3gj4A1 ASP 190 HA -0.04 0.15 0.36 -0.75 4.63 4.33 3gj4A1 ASP 190 HB2 -0.05 0.13 0.12 -0.04 2.71 2.88 3gj4A1 ASP 190 HB3 -0.09 -0.03 0.17 -0.04 2.70 2.71 3gj4A1 PRO 191 HA -0.04 0.09 0.45 -0.51 4.44 4.44 3gj4A1 PRO 191 HB2 -0.02 0.01 0.04 -0.04 2.28 2.27 3gj4A1 PRO 191 HB3 -0.00 0.08 0.10 -0.04 2.02 2.16 3gj4A1 PRO 191 HG2 -0.01 0.06 0.11 -0.04 2.03 2.15 3gj4A1 PRO 191 HG3 -0.01 0.12 0.14 -0.04 2.03 2.24 3gj4A1 PRO 191 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 3gj4A1 PRO 191 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 3gj4A1 ALA 192 H -0.05 0.14 -0.13 -0.55 8.40 7.81 3gj4A1 ALA 192 HA -0.05 0.13 0.49 -0.75 4.34 4.16 3gj4A1 ALA 192 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 3gj4A1 LEU 193 H -0.13 0.07 -0.31 -0.55 8.37 7.45 3gj4A1 LEU 193 HA -0.33 0.06 0.46 -0.75 4.35 3.79 3gj4A1 LEU 193 HB2 -0.17 -0.09 0.12 -0.04 1.64 1.46 3gj4A1 LEU 193 HB3 -0.24 0.08 0.05 -0.04 1.64 1.49 3gj4A1 LEU 193 HG -0.98 -0.03 -0.03 -0.04 1.64 0.56 3gj4A1 LEU 193 HD13 -0.21 0.00 0.01 -0.04 0.93 0.69 3gj4A1 LEU 193 HD23 -0.01 0.02 -0.08 -0.04 0.89 0.78 3gj4A1 ALA 194 H -0.18 0.64 -0.04 -0.55 8.40 8.27 3gj4A1 ALA 194 HA -0.09 -0.03 0.27 -0.75 4.34 3.74 3gj4A1 ALA 194 HB3 -0.16 0.02 0.00 -0.04 1.41 1.23 3gj4A1 ALA 195 H -0.05 0.40 -0.47 -0.55 8.40 7.74 3gj4A1 ALA 195 HA 0.06 0.04 0.50 -0.75 4.34 4.19 3gj4A1 ALA 195 HB3 -0.00 0.05 0.12 -0.04 1.41 1.53 3gj4A1 GLN 196 H -0.08 0.47 -0.01 -0.55 8.47 8.30 3gj4A1 GLN 196 HA 0.01 0.02 0.48 -0.75 4.36 4.11 3gj4A1 GLN 196 HB2 -0.12 0.09 0.21 -0.04 2.15 2.29 3gj4A1 GLN 196 HB3 -0.23 0.04 0.21 -0.04 2.02 1.99 3gj4A1 GLN 196 HG2 -0.07 0.01 0.02 -0.04 2.40 2.31 3gj4A1 GLN 196 HG3 0.01 -0.07 -0.06 -0.04 2.39 2.23 3gj4A1 GLN 196 HE21 -0.20 0.03 0.02 -0.04 6.97 6.79 3gj4A1 GLN 196 HE22 -0.01 -0.07 0.04 -0.04 7.69 7.61 3gj4A1 TYR 197 H -0.08 0.74 0.03 -0.55 8.29 8.43 3gj4A1 TYR 197 HA 0.06 -0.03 0.37 -0.75 4.56 4.20 3gj4A1 TYR 197 HB2 0.05 0.08 0.01 -0.04 3.06 3.15 3gj4A1 TYR 197 HB3 0.10 -0.05 -0.02 -0.04 2.98 2.97 3gj4A1 TYR 197 HD2 0.00 -0.06 -0.07 -0.04 7.15 6.98 3gj4A1 TYR 197 HE2 -0.01 0.18 0.01 -0.04 6.85 6.99 3gj4A1 GLU 198 H 0.18 0.40 -0.50 -0.55 8.60 8.14 3gj4A1 GLU 198 HA 0.17 0.00 0.57 -0.75 4.29 4.28 3gj4A1 GLU 198 HB2 0.14 0.20 0.19 -0.04 2.09 2.58 3gj4A1 GLU 198 HB3 0.12 -0.05 0.04 -0.04 1.99 2.07 3gj4A1 GLU 198 HG2 0.19 -0.08 0.06 -0.04 2.34 2.46 3gj4A1 GLU 198 HG3 0.25 0.10 0.09 -0.04 2.34 2.74 3gj4A1 HIS 199 H 0.21 0.44 -0.06 -0.55 8.41 8.45 3gj4A1 HIS 199 HA 0.05 0.04 0.51 -0.75 4.63 4.47 3gj4A1 HIS 199 HB2 0.04 0.07 0.18 -0.04 3.26 3.50 3gj4A1 HIS 199 HB3 0.04 0.09 0.25 -0.04 3.20 3.54 3gj4A1 HIS 199 HD2 0.02 0.01 0.02 -0.04 6.97 6.98 3gj4A1 HIS 199 HE1 0.02 0.00 -0.04 -0.04 7.75 7.69 3gj4A1 ASP 200 H 0.22 0.59 0.02 -0.55 8.40 8.68 3gj4A1 ASP 200 HA 0.14 0.03 0.37 -0.75 4.63 4.42 3gj4A1 ASP 200 HB2 0.16 0.07 0.12 -0.04 2.71 3.02 3gj4A1 ASP 200 HB3 0.10 -0.12 0.05 -0.04 2.70 2.69 3gj4A1 LEU 201 H 0.11 0.40 -0.31 -0.55 8.37 8.03 3gj4A1 LEU 201 HA 0.03 -0.02 0.40 -0.75 4.35 4.01 3gj4A1 LEU 201 HB2 0.11 0.13 0.22 -0.04 1.64 2.05 3gj4A1 LEU 201 HB3 0.08 0.03 -0.01 -0.04 1.64 1.70 3gj4A1 LEU 201 HG 0.11 0.00 0.10 -0.04 1.64 1.82 3gj4A1 LEU 201 HD13 0.22 -0.01 0.02 -0.04 0.93 1.12 3gj4A1 LEU 201 HD23 0.04 -0.01 0.01 -0.04 0.89 0.89 3gj4A1 GLU 202 H 0.02 0.51 -0.05 -0.55 8.60 8.54 3gj4A1 GLU 202 HA -0.00 0.01 0.40 -0.75 4.29 3.95 3gj4A1 GLU 202 HB2 -0.13 0.10 0.23 -0.04 2.09 2.25 3gj4A1 GLU 202 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.88 3gj4A1 GLU 202 HG2 0.01 -0.04 0.08 -0.04 2.34 2.34 3gj4A1 GLU 202 HG3 0.02 0.20 0.18 -0.04 2.34 2.71 3gj4A1 VAL 203 H -0.12 0.56 -0.09 -0.55 8.24 8.04 3gj4A1 VAL 203 HA -0.06 0.02 0.37 -0.75 4.13 3.71 3gj4A1 VAL 203 HB -0.04 0.08 0.13 -0.04 2.12 2.25 3gj4A1 VAL 203 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 3gj4A1 VAL 203 HG23 -0.16 -0.01 0.02 -0.04 0.95 0.76 3gj4A1 ALA 204 H -0.01 0.59 -0.14 -0.55 8.40 8.30 3gj4A1 ALA 204 HA -0.01 -0.03 0.36 -0.75 4.34 3.91 3gj4A1 ALA 204 HB3 -0.01 -0.00 -0.01 -0.04 1.41 1.35 3gj4A1 GLN 205 H -0.00 0.58 -0.21 -0.55 8.47 8.29 3gj4A1 GLN 205 HA -0.01 -0.01 0.47 -0.75 4.36 4.06 3gj4A1 GLN 205 HB2 0.00 0.14 0.12 -0.04 2.15 2.37 3gj4A1 GLN 205 HB3 0.01 -0.07 0.10 -0.04 2.02 2.02 3gj4A1 GLN 205 HG2 0.03 0.55 0.04 -0.04 2.40 2.98 3gj4A1 GLN 205 HG3 0.03 -0.10 -0.02 -0.04 2.39 2.26 3gj4A1 GLN 205 HE21 0.55 -0.06 0.00 -0.04 6.97 7.42 3gj4A1 GLN 205 HE22 0.10 0.02 0.04 -0.04 7.69 7.80 3gj4A1 THR 206 H -0.02 0.43 -0.33 -0.55 8.28 7.81 3gj4A1 THR 206 HA -0.02 0.13 0.80 -0.75 4.39 4.55 3gj4A1 THR 206 HB -0.01 -0.07 0.18 -0.04 4.32 4.38 3gj4A1 THR 206 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.16 3gj4A1 THR 207 H -0.02 0.36 -0.47 -0.55 8.28 7.60 3gj4A1 THR 207 HA -0.02 0.13 0.76 -0.75 4.39 4.51 3gj4A1 THR 207 HB -0.02 0.23 0.20 -0.04 4.32 4.69 3gj4A1 THR 207 HG23 -0.02 -0.05 -0.13 -0.04 1.22 0.97 3gj4A1 ALA 208 H -0.04 0.22 -0.02 -0.55 8.40 8.02 3gj4A1 ALA 208 HA -0.05 0.05 0.18 -0.75 4.34 3.76 3gj4A1 ALA 208 HB3 -0.03 0.07 -0.07 -0.04 1.41 1.34