============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 4 1.000 36.893 118.287 91.427 -99.200 -91.000 TYR 11 0.840 38.362 127.110 90.390 -99.200 -91.000 TYR 15 0.840 34.230 130.235 87.358 -99.200 -91.000 PHE 57 1.000 20.493 124.028 65.580 -99.200 -91.000 HIS 62 0.900 13.622 108.987 65.443 -99.200 -91.000 TYR 88 0.840 21.128 102.883 67.824 -99.200 -91.000 TYR 92 0.840 22.898 98.563 67.144 -99.200 -91.000 TYR 112 0.840 35.255 118.654 73.977 -99.200 -91.000 HIS 115 0.900 39.460 113.308 79.066 -99.200 -91.000 PHE 121 1.000 31.392 120.580 73.791 -99.200 -91.000 PHE 138 1.000 15.419 112.042 77.548 -99.200 -91.000 TYR 149 0.840 13.757 118.829 83.864 -99.200 -91.000 TYR 169 0.840 3.417 119.008 82.539 -99.200 -91.000 PHE 210 1.000 10.686 119.325 63.087 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h4pB1 ILE 13 HA -0.01 0.01 0.13 -0.75 4.18 3.56 3h4pB1 ILE 13 HB -0.02 -0.10 0.06 -0.04 1.89 1.79 3h4pB1 ILE 13 HG12 -0.01 0.02 0.04 -0.04 1.49 1.49 3h4pB1 ILE 13 HG13 -0.02 -0.04 0.05 -0.04 1.21 1.16 3h4pB1 ILE 13 HG23 -0.01 0.01 0.09 -0.04 0.93 0.98 3h4pB1 ILE 13 HD13 -0.01 0.01 -0.04 -0.04 0.88 0.80 3h4pB1 THR 14 H -0.01 0.21 0.01 -0.55 8.28 7.94 3h4pB1 THR 14 HA 0.01 0.10 0.90 -0.75 4.39 4.65 3h4pB1 THR 14 HB 0.02 -0.05 0.26 -0.04 4.32 4.51 3h4pB1 THR 14 HG23 0.04 0.05 0.15 -0.04 1.22 1.41 3h4pB1 VAL 15 H 0.05 0.36 0.24 -0.55 8.24 8.34 3h4pB1 VAL 15 HA 0.00 0.15 0.54 -0.75 4.13 4.07 3h4pB1 VAL 15 HB 0.10 -0.16 0.13 -0.04 2.12 2.15 3h4pB1 VAL 15 HG13 0.16 0.09 0.00 -0.04 0.97 1.17 3h4pB1 VAL 15 HG23 0.11 -0.10 -0.06 -0.04 0.95 0.86 3h4pB1 PHE 16 H -0.08 0.28 0.18 -0.55 8.34 8.16 3h4pB1 PHE 16 HA -0.01 -0.08 0.18 -0.75 4.62 3.96 3h4pB1 PHE 16 HB2 -0.04 0.22 0.43 -0.04 3.15 3.73 3h4pB1 PHE 16 HB3 -0.07 0.01 0.07 -0.04 3.06 3.03 3h4pB1 PHE 16 HD2 -0.03 0.17 -0.09 -0.04 7.28 7.30 3h4pB1 PHE 16 HE2 -0.01 -0.08 0.02 -0.04 7.38 7.27 3h4pB1 PHE 16 HZ -0.00 0.01 0.07 -0.04 7.32 7.36 3h4pB1 SER 17 H -0.84 0.28 0.18 -0.55 8.46 7.53 3h4pB1 SER 17 HA -0.11 0.09 0.17 -0.75 4.49 3.89 3h4pB1 SER 17 HB2 0.10 0.05 -0.10 -0.04 3.95 3.95 3h4pB1 SER 17 HB3 -0.18 -0.13 -0.57 -0.04 3.93 3.00 3h4pB1 PRO 18 HA 0.08 0.19 0.55 -0.51 4.44 4.75 3h4pB1 PRO 18 HB2 0.06 0.03 0.10 -0.04 2.28 2.43 3h4pB1 PRO 18 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 3h4pB1 PRO 18 HG2 0.15 0.05 0.04 -0.04 2.03 2.22 3h4pB1 PRO 18 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 3h4pB1 PRO 18 HD2 0.13 0.12 0.05 -0.04 3.68 3.93 3h4pB1 PRO 18 HD3 0.20 0.02 0.16 -0.04 3.65 3.99 3h4pB1 GLU 19 H 0.08 0.02 -0.52 -0.55 8.60 7.63 3h4pB1 GLU 19 HA 0.07 0.07 0.25 -0.75 4.29 3.93 3h4pB1 GLU 19 HB2 0.03 -0.03 0.18 -0.04 2.09 2.23 3h4pB1 GLU 19 HB3 0.04 0.19 0.37 -0.04 1.99 2.55 3h4pB1 GLU 19 HG2 0.03 0.01 -0.05 -0.04 2.34 2.29 3h4pB1 GLU 19 HG3 0.05 0.08 -0.61 -0.04 2.34 1.82 3h4pB1 GLY 20 H 0.14 0.23 -0.00 -0.55 8.43 8.25 3h4pB1 GLY 20 HA2 0.08 0.04 0.39 -0.51 4.01 4.02 3h4pB1 GLY 20 HA3 0.03 0.15 0.74 -0.51 4.01 4.42 3h4pB1 ARG 21 H -0.04 0.22 -0.16 -0.55 8.46 7.93 3h4pB1 ARG 21 HA -0.11 0.12 0.29 -0.75 4.34 3.89 3h4pB1 ARG 21 HB2 -0.08 -0.05 -0.01 -0.04 1.90 1.72 3h4pB1 ARG 21 HB3 -0.11 -0.11 0.18 -0.04 1.80 1.71 3h4pB1 ARG 21 HG2 -0.06 0.03 0.05 -0.04 1.67 1.66 3h4pB1 ARG 21 HG3 -0.04 0.01 0.09 -0.04 1.67 1.69 3h4pB1 ARG 21 HD2 -0.04 0.03 0.02 -0.04 3.22 3.20 3h4pB1 ARG 21 HD3 -0.02 0.06 0.01 -0.04 3.22 3.22 3h4pB1 LEU 22 H -0.16 0.21 0.13 -0.55 8.37 8.00 3h4pB1 LEU 22 HA -0.41 -0.15 0.72 -0.75 4.35 3.76 3h4pB1 LEU 22 HB2 -0.32 0.14 -0.21 -0.04 1.64 1.21 3h4pB1 LEU 22 HB3 -0.13 -0.02 0.06 -0.04 1.64 1.50 3h4pB1 LEU 22 HG -0.56 -0.06 0.12 -0.04 1.64 1.10 3h4pB1 LEU 22 HD13 0.01 0.06 -0.01 -0.04 0.93 0.95 3h4pB1 LEU 22 HD23 0.01 -0.03 -0.36 -0.04 0.89 0.47 3h4pB1 TYR 23 H 0.13 0.08 0.01 -0.55 8.29 7.95 3h4pB1 TYR 23 HA -0.07 0.08 0.19 -0.75 4.56 4.01 3h4pB1 TYR 23 HB2 0.04 -0.05 0.14 -0.04 3.06 3.14 3h4pB1 TYR 23 HB3 0.16 0.02 0.20 -0.04 2.98 3.32 3h4pB1 TYR 23 HD2 0.04 -0.06 -0.01 -0.04 7.15 7.08 3h4pB1 TYR 23 HE2 0.04 0.02 -0.00 -0.04 6.85 6.87 3h4pB1 GLN 24 H 0.29 0.16 0.07 -0.55 8.47 8.44 3h4pB1 GLN 24 HA 0.39 0.01 0.20 -0.75 4.36 4.21 3h4pB1 GLN 24 HB2 0.11 0.03 0.11 -0.04 2.15 2.36 3h4pB1 GLN 24 HB3 0.10 0.07 0.01 -0.04 2.02 2.16 3h4pB1 GLN 24 HG2 0.19 -0.09 0.07 -0.04 2.40 2.53 3h4pB1 GLN 24 HG3 0.08 0.12 0.00 -0.04 2.39 2.56 3h4pB1 GLN 24 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 3h4pB1 GLN 24 HE22 0.04 0.09 0.01 -0.04 7.69 7.79 3h4pB1 VAL 25 H 0.06 0.04 -0.30 -0.55 8.24 7.50 3h4pB1 VAL 25 HA 0.03 0.13 0.42 -0.75 4.13 3.94 3h4pB1 VAL 25 HB -0.04 0.13 0.06 -0.04 2.12 2.23 3h4pB1 VAL 25 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.85 3h4pB1 VAL 25 HG23 0.01 0.01 0.05 -0.04 0.95 0.97 3h4pB1 GLU 26 H -0.10 0.57 0.09 -0.55 8.60 8.62 3h4pB1 GLU 26 HA -0.06 -0.01 0.38 -0.75 4.29 3.84 3h4pB1 GLU 26 HB2 -0.29 0.14 0.20 -0.04 2.09 2.10 3h4pB1 GLU 26 HB3 -0.22 -0.03 0.04 -0.04 1.99 1.74 3h4pB1 GLU 26 HG2 -0.09 -0.00 0.07 -0.04 2.34 2.28 3h4pB1 GLU 26 HG3 -0.09 -0.00 0.09 -0.04 2.34 2.30 3h4pB1 TYR 27 H -0.21 0.30 -0.12 -0.55 8.29 7.71 3h4pB1 TYR 27 HA -0.03 -0.04 0.33 -0.75 4.56 4.06 3h4pB1 TYR 27 HB2 -0.02 0.10 0.11 -0.04 3.06 3.21 3h4pB1 TYR 27 HB3 -0.02 -0.03 0.03 -0.04 2.98 2.91 3h4pB1 TYR 27 HD2 -0.06 -0.04 -0.20 -0.04 7.15 6.81 3h4pB1 TYR 27 HE2 -0.36 -0.04 -0.05 -0.04 6.85 6.36 3h4pB1 ALA 28 H 0.10 0.92 -0.27 -0.55 8.40 8.60 3h4pB1 ALA 28 HA 0.08 -0.08 0.43 -0.75 4.34 4.01 3h4pB1 ALA 28 HB3 0.06 0.04 -0.01 -0.04 1.41 1.47 3h4pB1 ARG 29 H 0.02 0.44 0.11 -0.55 8.46 8.48 3h4pB1 ARG 29 HA 0.03 -0.02 0.37 -0.75 4.34 3.96 3h4pB1 ARG 29 HB2 -0.02 0.03 0.25 -0.04 1.90 2.12 3h4pB1 ARG 29 HB3 0.00 -0.07 0.06 -0.04 1.80 1.75 3h4pB1 ARG 29 HG2 0.01 0.01 -0.00 -0.04 1.67 1.65 3h4pB1 ARG 29 HG3 -0.02 0.00 -0.04 -0.04 1.67 1.57 3h4pB1 ARG 29 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 3h4pB1 ARG 29 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 3h4pB1 GLU 30 H 0.01 0.55 -0.04 -0.55 8.60 8.57 3h4pB1 GLU 30 HA 0.01 -0.05 0.32 -0.75 4.29 3.82 3h4pB1 GLU 30 HB2 0.06 0.29 0.13 -0.04 2.09 2.52 3h4pB1 GLU 30 HB3 0.03 -0.05 -0.01 -0.04 1.99 1.92 3h4pB1 GLU 30 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 3h4pB1 GLU 30 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 3h4pB1 ALA 31 H 0.05 0.43 -0.40 -0.55 8.40 7.93 3h4pB1 ALA 31 HA 0.03 -0.04 0.35 -0.75 4.34 3.93 3h4pB1 ALA 31 HB3 0.05 0.03 0.16 -0.04 1.41 1.61 3h4pB1 VAL 32 H 0.03 0.88 -0.11 -0.55 8.24 8.49 3h4pB1 VAL 32 HA 0.03 -0.06 0.60 -0.75 4.13 3.95 3h4pB1 VAL 32 HB 0.03 0.26 0.21 -0.04 2.12 2.57 3h4pB1 VAL 32 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 3h4pB1 VAL 32 HG23 0.04 0.03 -0.07 -0.04 0.95 0.91 3h4pB1 ARG 33 H 0.01 0.29 -0.00 -0.55 8.46 8.21 3h4pB1 ARG 33 HA 0.00 0.10 0.35 -0.75 4.34 4.04 3h4pB1 ARG 33 HB2 0.00 -0.09 0.11 -0.04 1.90 1.88 3h4pB1 ARG 33 HB3 0.01 0.03 0.03 -0.04 1.80 1.83 3h4pB1 ARG 33 HG2 -0.00 0.16 0.20 -0.04 1.67 1.99 3h4pB1 ARG 33 HG3 -0.00 -0.08 0.13 -0.04 1.67 1.68 3h4pB1 ARG 33 HD2 -0.00 0.00 0.02 -0.04 3.22 3.20 3h4pB1 ARG 33 HD3 -0.01 -0.04 0.06 -0.04 3.22 3.19 3h4pB1 ARG 34 H 0.01 0.27 -0.66 -0.55 8.46 7.53 3h4pB1 ARG 34 HA 0.01 0.05 0.64 -0.75 4.34 4.28 3h4pB1 ARG 34 HB2 0.02 -0.01 0.01 -0.04 1.90 1.88 3h4pB1 ARG 34 HB3 0.02 0.17 0.06 -0.04 1.80 2.00 3h4pB1 ARG 34 HG2 0.01 -0.06 -0.05 -0.04 1.67 1.54 3h4pB1 ARG 34 HG3 0.01 -0.00 0.09 -0.04 1.67 1.73 3h4pB1 ARG 34 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 3h4pB1 ARG 34 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3h4pB1 GLY 35 H 0.01 0.28 -0.22 -0.55 8.43 7.96 3h4pB1 GLY 35 HA2 0.01 -0.05 0.33 -0.51 4.01 3.79 3h4pB1 GLY 35 HA3 0.01 -0.08 0.47 -0.51 4.01 3.90 3h4pB1 THR 36 H 0.00 0.00 0.23 -0.55 8.28 7.97 3h4pB1 THR 36 HA -0.00 0.10 0.47 -0.75 4.39 4.20 3h4pB1 THR 36 HB -0.01 0.15 0.17 -0.04 4.32 4.59 3h4pB1 THR 36 HG23 -0.00 -0.02 0.14 -0.04 1.22 1.30 3h4pB1 THR 37 H -0.01 0.24 0.28 -0.55 8.28 8.23 3h4pB1 THR 37 HA -0.01 0.37 1.14 -0.75 4.39 5.14 3h4pB1 THR 37 HB -0.01 -0.24 0.04 -0.04 4.32 4.07 3h4pB1 THR 37 HG23 -0.01 0.01 0.13 -0.04 1.22 1.30 3h4pB1 ALA 38 H -0.03 0.65 0.36 -0.55 8.40 8.84 3h4pB1 ALA 38 HA -0.03 0.07 0.99 -0.75 4.34 4.62 3h4pB1 ALA 38 HB3 -0.02 0.01 -0.12 -0.04 1.41 1.24 3h4pB1 ILE 39 H -0.03 0.55 0.36 -0.55 8.25 8.58 3h4pB1 ILE 39 HA -0.06 0.21 1.25 -0.75 4.18 4.82 3h4pB1 ILE 39 HB -0.03 -0.03 0.09 -0.04 1.89 1.88 3h4pB1 ILE 39 HG12 -0.06 0.01 -0.16 -0.04 1.49 1.24 3h4pB1 ILE 39 HG13 -0.04 -0.08 -0.29 -0.04 1.21 0.76 3h4pB1 ILE 39 HG23 -0.05 0.00 -0.25 -0.04 0.93 0.59 3h4pB1 ILE 39 HD13 -0.03 0.01 -0.10 -0.04 0.88 0.71 3h4pB1 GLY 40 H -0.08 0.77 0.39 -0.55 8.43 8.98 3h4pB1 GLY 40 HA2 -0.03 0.17 1.00 -0.51 4.01 4.64 3h4pB1 GLY 40 HA3 -0.04 -0.04 0.28 -0.51 4.01 3.70 3h4pB1 ILE 41 H -0.02 0.52 0.21 -0.55 8.25 8.41 3h4pB1 ILE 41 HA -0.07 0.07 0.79 -0.75 4.18 4.22 3h4pB1 ILE 41 HB 0.02 -0.02 0.17 -0.04 1.89 2.01 3h4pB1 ILE 41 HG12 -0.04 0.08 -0.07 -0.04 1.49 1.41 3h4pB1 ILE 41 HG13 -0.03 -0.11 -0.70 -0.04 1.21 0.34 3h4pB1 ILE 41 HG23 0.12 0.09 0.05 -0.04 0.93 1.15 3h4pB1 ILE 41 HD13 0.02 -0.00 -0.07 -0.04 0.88 0.78 3h4pB1 ALA 42 H -0.04 0.41 0.05 -0.55 8.40 8.27 3h4pB1 ALA 42 HA 0.01 0.04 0.72 -0.75 4.34 4.36 3h4pB1 ALA 42 HB3 -0.01 0.02 0.13 -0.04 1.41 1.51 3h4pB1 CYS 43 H 0.04 0.26 0.12 -0.55 8.50 8.37 3h4pB1 CYS 43 HA 0.09 0.10 0.30 -0.75 4.58 4.32 3h4pB1 CYS 43 HB2 0.01 0.08 0.23 -0.04 2.97 3.25 3h4pB1 CYS 43 HB3 0.05 0.24 0.24 -0.04 2.97 3.46 3h4pB1 LYS 44 H 0.01 -0.33 0.26 -0.55 8.42 7.81 3h4pB1 LYS 44 HA 0.01 0.17 0.76 -0.75 4.32 4.51 3h4pB1 LYS 44 HB2 0.00 0.16 -0.10 -0.04 1.87 1.89 3h4pB1 LYS 44 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.75 3h4pB1 LYS 44 HG2 -0.00 -0.07 0.02 -0.04 1.46 1.37 3h4pB1 LYS 44 HG3 0.00 0.01 0.18 -0.04 1.46 1.61 3h4pB1 LYS 44 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 3h4pB1 LYS 44 HD3 -0.01 0.08 0.04 -0.04 1.68 1.75 3h4pB1 LYS 44 HE2 -0.01 0.09 -0.01 -0.04 2.99 3.01 3h4pB1 LYS 44 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 3h4pB1 ASP 45 H 0.01 -0.15 0.23 -0.55 8.40 7.94 3h4pB1 ASP 45 HA 0.00 0.29 0.86 -0.75 4.63 5.03 3h4pB1 ASP 45 HB2 -0.00 -0.03 0.02 -0.04 2.71 2.65 3h4pB1 ASP 45 HB3 -0.00 0.04 0.19 -0.04 2.70 2.89 3h4pB1 GLY 46 H 0.01 0.20 0.04 -0.55 8.43 8.14 3h4pB1 GLY 46 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 3h4pB1 GLY 46 HA3 0.01 0.11 0.86 -0.51 4.01 4.48 3h4pB1 VAL 47 H 0.00 0.49 0.13 -0.55 8.24 8.32 3h4pB1 VAL 47 HA 0.01 0.16 0.45 -0.75 4.13 3.99 3h4pB1 VAL 47 HB -0.01 0.10 -0.09 -0.04 2.12 2.09 3h4pB1 VAL 47 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3h4pB1 VAL 47 HG23 -0.01 0.05 -0.25 -0.04 0.95 0.69 3h4pB1 VAL 48 H -0.00 0.68 0.28 -0.55 8.24 8.65 3h4pB1 VAL 48 HA -0.01 0.22 1.14 -0.75 4.13 4.73 3h4pB1 VAL 48 HB -0.01 0.02 -0.02 -0.04 2.12 2.07 3h4pB1 VAL 48 HG13 -0.04 0.08 -0.22 -0.04 0.97 0.76 3h4pB1 VAL 48 HG23 -0.03 -0.08 -0.28 -0.04 0.95 0.52 3h4pB1 LEU 49 H -0.01 0.50 0.35 -0.55 8.37 8.66 3h4pB1 LEU 49 HA -0.02 0.24 1.01 -0.75 4.35 4.83 3h4pB1 LEU 49 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 3h4pB1 LEU 49 HB3 -0.00 0.00 -0.09 -0.04 1.64 1.50 3h4pB1 LEU 49 HG -0.01 0.08 -0.02 -0.04 1.64 1.65 3h4pB1 LEU 49 HD13 -0.00 -0.01 -0.18 -0.04 0.93 0.70 3h4pB1 LEU 49 HD23 0.02 0.06 -0.03 -0.04 0.89 0.89 3h4pB1 ALA 50 H -0.02 0.48 0.33 -0.55 8.40 8.64 3h4pB1 ALA 50 HA -0.03 0.44 0.88 -0.75 4.34 4.88 3h4pB1 ALA 50 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 3h4pB1 VAL 51 H -0.03 0.19 0.33 -0.55 8.24 8.17 3h4pB1 VAL 51 HA -0.03 0.20 1.19 -0.75 4.13 4.73 3h4pB1 VAL 51 HB -0.05 -0.09 0.03 -0.04 2.12 1.98 3h4pB1 VAL 51 HG13 -0.04 0.04 -0.06 -0.04 0.97 0.87 3h4pB1 VAL 51 HG23 -0.06 0.03 -0.24 -0.04 0.95 0.64 3h4pB1 ASP 52 H -0.02 0.47 0.23 -0.55 8.40 8.53 3h4pB1 ASP 52 HA -0.02 0.15 0.77 -0.75 4.63 4.78 3h4pB1 ASP 52 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.71 3h4pB1 ASP 52 HB3 -0.02 -0.05 0.26 -0.04 2.70 2.85 3h4pB1 ARG 53 H -0.02 0.31 0.06 -0.55 8.46 8.26 3h4pB1 ARG 53 HA -0.02 -0.06 0.56 -0.75 4.34 4.07 3h4pB1 ARG 53 HB2 -0.02 0.11 0.16 -0.04 1.90 2.11 3h4pB1 ARG 53 HB3 -0.01 -0.10 0.08 -0.04 1.80 1.72 3h4pB1 ARG 53 HG2 -0.03 -0.04 -0.00 -0.04 1.67 1.55 3h4pB1 ARG 53 HG3 -0.03 0.03 0.07 -0.04 1.67 1.70 3h4pB1 ARG 53 HD2 -0.02 -0.04 -0.31 -0.04 3.22 2.81 3h4pB1 ARG 53 HD3 -0.02 -0.04 -0.01 -0.04 3.22 3.12 3h4pB1 ARG 54 H -0.01 0.07 0.13 -0.55 8.46 8.10 3h4pB1 ARG 54 HA -0.01 0.28 0.95 -0.75 4.34 4.81 3h4pB1 ARG 54 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 3h4pB1 ARG 54 HB3 -0.00 -0.07 0.28 -0.04 1.80 1.96 3h4pB1 ARG 54 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 3h4pB1 ARG 54 HG3 -0.01 0.09 0.05 -0.04 1.67 1.76 3h4pB1 ARG 54 HD2 -0.00 -0.04 0.06 -0.04 3.22 3.20 3h4pB1 ARG 54 HD3 -0.00 0.05 0.04 -0.04 3.22 3.26 3h4pB1 ILE 55 H -0.01 0.23 -0.26 -0.55 8.25 7.66 3h4pB1 ILE 55 HA -0.00 -0.02 0.44 -0.75 4.18 3.85 3h4pB1 ILE 55 HB -0.00 0.03 0.15 -0.04 1.89 2.03 3h4pB1 ILE 55 HG12 -0.00 -0.03 -0.00 -0.04 1.49 1.41 3h4pB1 ILE 55 HG13 -0.01 -0.02 -0.02 -0.04 1.21 1.12 3h4pB1 ILE 55 HG23 -0.00 0.06 -0.04 -0.04 0.93 0.91 3h4pB1 ILE 55 HD13 -0.01 0.01 0.04 -0.04 0.88 0.88 3h4pB1 THR 56 H -0.00 0.18 0.28 -0.55 8.28 8.19 3h4pB1 THR 56 HA -0.00 0.10 0.42 -0.75 4.39 4.15 3h4pB1 THR 56 HB -0.00 -0.00 0.09 -0.04 4.32 4.37 3h4pB1 THR 56 HG23 -0.00 0.06 0.10 -0.04 1.22 1.34 3h4pB1 SER 57 H 0.00 0.04 0.10 -0.55 8.46 8.06 3h4pB1 SER 57 HA 0.00 0.05 0.41 -0.75 4.49 4.20 3h4pB1 SER 57 HB2 0.00 0.07 0.14 -0.04 3.95 4.12 3h4pB1 SER 57 HB3 0.00 -0.00 0.10 -0.04 3.93 3.98 3h4pB1 LYS 58 H 0.00 0.14 0.12 -0.55 8.42 8.13 3h4pB1 LYS 58 HA 0.00 0.26 0.81 -0.75 4.32 4.64 3h4pB1 LYS 58 HB2 -0.00 -0.02 0.21 -0.04 1.87 2.01 3h4pB1 LYS 58 HB3 -0.00 0.09 0.09 -0.04 1.79 1.92 3h4pB1 LYS 58 HG2 -0.00 0.03 0.04 -0.04 1.46 1.49 3h4pB1 LYS 58 HG3 -0.00 -0.03 0.12 -0.04 1.46 1.50 3h4pB1 LYS 58 HD2 0.00 0.00 -0.00 -0.04 1.69 1.65 3h4pB1 LYS 58 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.46 3h4pB1 LYS 58 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 3h4pB1 LYS 58 HE3 -0.00 0.02 0.01 -0.04 2.99 2.98 3h4pB1 LEU 59 H 0.00 0.07 -0.44 -0.55 8.37 7.45 3h4pB1 LEU 59 HA 0.00 0.20 0.72 -0.75 4.35 4.52 3h4pB1 LEU 59 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.56 3h4pB1 LEU 59 HB3 0.00 0.02 0.04 -0.04 1.64 1.67 3h4pB1 LEU 59 HG 0.00 0.05 0.00 -0.04 1.64 1.65 3h4pB1 LEU 59 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 3h4pB1 LEU 59 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 3h4pB1 VAL 60 H 0.00 0.18 -0.28 -0.55 8.24 7.59 3h4pB1 VAL 60 HA 0.00 0.14 0.75 -0.75 4.13 4.27 3h4pB1 VAL 60 HB 0.00 0.04 -0.04 -0.04 2.12 2.09 3h4pB1 VAL 60 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 3h4pB1 VAL 60 HG23 0.00 0.02 -0.09 -0.04 0.95 0.84 3h4pB1 LYS 61 H 0.01 0.18 0.10 -0.55 8.42 8.15 3h4pB1 LYS 61 HA 0.00 0.07 0.40 -0.75 4.32 4.04 3h4pB1 LYS 61 HB2 0.01 0.10 0.15 -0.04 1.87 2.08 3h4pB1 LYS 61 HB3 0.01 -0.05 0.12 -0.04 1.79 1.83 3h4pB1 LYS 61 HG2 0.01 -0.20 -0.04 -0.04 1.46 1.19 3h4pB1 LYS 61 HG3 0.01 0.08 0.06 -0.04 1.46 1.56 3h4pB1 LYS 61 HD2 0.01 0.06 0.02 -0.04 1.69 1.74 3h4pB1 LYS 61 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3h4pB1 LYS 61 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3h4pB1 LYS 61 HE3 0.01 0.05 0.01 -0.04 2.99 3.01 3h4pB1 ILE 62 H 0.00 0.15 0.19 -0.55 8.25 8.04 3h4pB1 ILE 62 HA 0.00 0.13 0.28 -0.75 4.18 3.84 3h4pB1 ILE 62 HB -0.00 -0.04 0.10 -0.04 1.89 1.90 3h4pB1 ILE 62 HG12 -0.00 0.07 0.02 -0.04 1.49 1.54 3h4pB1 ILE 62 HG13 -0.00 -0.05 0.11 -0.04 1.21 1.22 3h4pB1 ILE 62 HG23 -0.01 0.07 0.13 -0.04 0.93 1.09 3h4pB1 ILE 62 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3h4pB1 ARG 63 H 0.01 0.01 -0.58 -0.55 8.46 7.34 3h4pB1 ARG 63 HA 0.01 0.17 0.39 -0.75 4.34 4.15 3h4pB1 ARG 63 HB2 0.01 0.02 -0.05 -0.04 1.90 1.84 3h4pB1 ARG 63 HB3 0.01 0.04 0.03 -0.04 1.80 1.85 3h4pB1 ARG 63 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.56 3h4pB1 ARG 63 HG3 0.01 0.05 -0.01 -0.04 1.67 1.68 3h4pB1 ARG 63 HD2 0.01 0.07 -0.08 -0.04 3.22 3.18 3h4pB1 ARG 63 HD3 0.00 -0.16 -0.46 -0.04 3.22 2.56 3h4pB1 SER 64 H 0.01 0.22 -0.18 -0.55 8.46 7.96 3h4pB1 SER 64 HA 0.03 0.09 0.34 -0.75 4.49 4.20 3h4pB1 SER 64 HB2 0.02 -0.01 0.02 -0.04 3.95 3.95 3h4pB1 SER 64 HB3 0.02 -0.03 0.04 -0.04 3.93 3.91 3h4pB1 ILE 65 H 0.01 0.15 -0.36 -0.55 8.25 7.50 3h4pB1 ILE 65 HA 0.01 0.06 0.50 -0.75 4.18 4.00 3h4pB1 ILE 65 HB 0.00 -0.03 0.03 -0.04 1.89 1.85 3h4pB1 ILE 65 HG12 -0.02 -0.01 -0.07 -0.04 1.49 1.34 3h4pB1 ILE 65 HG13 -0.01 0.01 -0.07 -0.04 1.21 1.11 3h4pB1 ILE 65 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 3h4pB1 ILE 65 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 3h4pB1 GLU 66 H 0.04 0.61 0.06 -0.55 8.60 8.77 3h4pB1 GLU 66 HA -0.09 0.04 0.47 -0.75 4.29 3.96 3h4pB1 GLU 66 HB2 0.20 0.01 0.17 -0.04 2.09 2.43 3h4pB1 GLU 66 HB3 -0.02 -0.07 -0.07 -0.04 1.99 1.79 3h4pB1 GLU 66 HG2 0.07 0.03 0.04 -0.04 2.34 2.43 3h4pB1 GLU 66 HG3 0.10 0.09 0.04 -0.04 2.34 2.53 3h4pB1 LYS 67 H -0.22 0.11 0.22 -0.55 8.42 7.98 3h4pB1 LYS 67 HA -0.22 0.17 0.78 -0.75 4.32 4.30 3h4pB1 LYS 67 HB2 -0.09 0.11 -0.13 -0.04 1.87 1.73 3h4pB1 LYS 67 HB3 -0.10 -0.03 -0.02 -0.04 1.79 1.59 3h4pB1 LYS 67 HG2 -0.05 -0.03 -0.10 -0.04 1.46 1.25 3h4pB1 LYS 67 HG3 -0.07 0.09 -0.01 -0.04 1.46 1.44 3h4pB1 LYS 67 HD2 -0.06 0.09 0.08 -0.04 1.69 1.75 3h4pB1 LYS 67 HD3 -0.03 -0.03 -0.12 -0.04 1.68 1.46 3h4pB1 LYS 67 HE2 -0.01 -0.05 -0.04 -0.04 2.99 2.85 3h4pB1 LYS 67 HE3 -0.02 0.17 -0.22 -0.04 2.99 2.88 3h4pB1 ILE 68 H -0.43 0.12 0.12 -0.55 8.25 7.51 3h4pB1 ILE 68 HA -0.26 0.13 0.91 -0.75 4.18 4.21 3h4pB1 ILE 68 HB -0.02 0.03 -0.20 -0.04 1.89 1.66 3h4pB1 ILE 68 HG12 -0.09 0.00 0.06 -0.04 1.49 1.42 3h4pB1 ILE 68 HG13 -0.02 0.03 -0.19 -0.04 1.21 0.99 3h4pB1 ILE 68 HG23 -0.05 0.02 -0.23 -0.04 0.93 0.63 3h4pB1 ILE 68 HD13 -0.10 -0.08 -0.13 -0.04 0.88 0.52 3h4pB1 PHE 69 H -0.03 1.03 0.32 -0.55 8.34 9.11 3h4pB1 PHE 69 HA -0.03 0.17 1.01 -0.75 4.62 5.02 3h4pB1 PHE 69 HB2 -0.04 -0.02 0.00 -0.04 3.15 3.06 3h4pB1 PHE 69 HB3 -0.05 0.08 -0.11 -0.04 3.06 2.94 3h4pB1 PHE 69 HD2 -0.03 0.04 -0.14 -0.04 7.28 7.11 3h4pB1 PHE 69 HE2 -0.02 0.00 -0.18 -0.04 7.38 7.15 3h4pB1 PHE 69 HZ -0.02 0.05 -0.13 -0.04 7.32 7.19 3h4pB1 GLN 70 H -0.01 0.17 0.12 -0.55 8.47 8.21 3h4pB1 GLN 70 HA -0.20 0.03 0.77 -0.75 4.36 4.21 3h4pB1 GLN 70 HB2 -0.64 0.00 0.03 -0.04 2.15 1.51 3h4pB1 GLN 70 HB3 -0.25 0.01 0.02 -0.04 2.02 1.76 3h4pB1 GLN 70 HG2 -0.27 -0.03 -0.06 -0.04 2.40 2.01 3h4pB1 GLN 70 HG3 -0.63 -0.03 -0.03 -0.04 2.39 1.66 3h4pB1 GLN 70 HE21 -0.10 -0.01 -0.04 -0.04 6.97 6.78 3h4pB1 GLN 70 HE22 -0.22 0.12 -0.07 -0.04 7.69 7.48 3h4pB1 ILE 71 H -0.11 0.42 0.53 -0.55 8.25 8.54 3h4pB1 ILE 71 HA -0.05 0.16 0.82 -0.75 4.18 4.36 3h4pB1 ILE 71 HB -0.07 0.03 -0.13 -0.04 1.89 1.68 3h4pB1 ILE 71 HG12 -0.01 -0.02 -0.07 -0.04 1.49 1.35 3h4pB1 ILE 71 HG13 -0.02 -0.03 -0.18 -0.04 1.21 0.94 3h4pB1 ILE 71 HG23 -0.04 -0.02 -0.15 -0.04 0.93 0.68 3h4pB1 ILE 71 HD13 -0.01 0.02 -0.19 -0.04 0.88 0.65 3h4pB1 ASP 72 H -0.10 0.54 0.36 -0.55 8.40 8.64 3h4pB1 ASP 72 HA 0.01 0.17 0.46 -0.75 4.63 4.52 3h4pB1 ASP 72 HB2 0.00 0.08 -0.33 -0.04 2.71 2.42 3h4pB1 ASP 72 HB3 0.07 -0.25 0.03 -0.04 2.70 2.51 3h4pB1 ASP 73 H 0.11 0.21 0.16 -0.55 8.40 8.32 3h4pB1 ASP 73 HA 0.03 0.09 0.41 -0.75 4.63 4.41 3h4pB1 ASP 73 HB2 0.08 -0.00 0.12 -0.04 2.71 2.86 3h4pB1 ASP 73 HB3 0.06 0.08 0.19 -0.04 2.70 2.99 3h4pB1 HIS 74 H 0.29 -0.19 -0.60 -0.55 8.41 7.38 3h4pB1 HIS 74 HA 0.06 0.37 0.90 -0.75 4.63 5.20 3h4pB1 HIS 74 HB2 0.03 -0.05 0.16 -0.04 3.26 3.36 3h4pB1 HIS 74 HB3 0.03 0.11 -0.07 -0.04 3.20 3.22 3h4pB1 HIS 74 HD2 0.02 0.17 -0.06 -0.04 6.97 7.05 3h4pB1 HIS 74 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 3h4pB1 VAL 75 H -0.20 0.06 -0.02 -0.55 8.24 7.53 3h4pB1 VAL 75 HA -0.10 0.26 0.97 -0.75 4.13 4.50 3h4pB1 VAL 75 HB -0.45 -0.05 -0.08 -0.04 2.12 1.50 3h4pB1 VAL 75 HG13 -0.09 0.01 -0.32 -0.04 0.97 0.53 3h4pB1 VAL 75 HG23 -0.38 -0.02 -0.29 -0.04 0.95 0.21 3h4pB1 ALA 76 H -0.00 0.71 0.33 -0.55 8.40 8.89 3h4pB1 ALA 76 HA -0.04 -0.06 0.77 -0.75 4.34 4.25 3h4pB1 ALA 76 HB3 -0.04 0.06 -0.08 -0.04 1.41 1.32 3h4pB1 ALA 77 H 0.04 0.70 0.31 -0.55 8.40 8.91 3h4pB1 ALA 77 HA 0.04 0.39 1.04 -0.75 4.34 5.06 3h4pB1 ALA 77 HB3 0.05 -0.04 -0.22 -0.04 1.41 1.17 3h4pB1 ALA 78 H 0.03 0.48 0.26 -0.55 8.40 8.62 3h4pB1 ALA 78 HA -0.07 0.04 1.09 -0.75 4.34 4.65 3h4pB1 ALA 78 HB3 -0.03 0.03 0.04 -0.04 1.41 1.40 3h4pB1 THR 79 H -0.10 0.31 0.07 -0.55 8.28 8.01 3h4pB1 THR 79 HA 0.05 0.09 0.40 -0.75 4.39 4.18 3h4pB1 THR 79 HB 0.08 -0.04 -0.06 -0.04 4.32 4.26 3h4pB1 THR 79 HG23 0.31 -0.03 -0.22 -0.04 1.22 1.25 3h4pB1 SER 80 H 0.04 0.11 -0.00 -0.55 8.46 8.06 3h4pB1 SER 80 HA 0.01 -0.04 0.33 -0.75 4.49 4.03 3h4pB1 SER 80 HB2 -0.00 0.19 -0.06 -0.04 3.95 4.04 3h4pB1 SER 80 HB3 0.01 0.09 -0.03 -0.04 3.93 3.96 3h4pB1 GLY 81 H 0.02 0.21 0.22 -0.55 8.43 8.34 3h4pB1 GLY 81 HA2 0.03 0.11 0.43 -0.51 4.01 4.07 3h4pB1 GLY 81 HA3 0.04 0.32 0.77 -0.51 4.01 4.63 3h4pB1 LEU 82 H 0.05 0.49 0.22 -0.55 8.37 8.58 3h4pB1 LEU 82 HA 0.03 0.17 0.90 -0.75 4.35 4.70 3h4pB1 LEU 82 HB2 0.04 -0.23 0.08 -0.04 1.64 1.49 3h4pB1 LEU 82 HB3 0.04 0.11 0.15 -0.04 1.64 1.90 3h4pB1 LEU 82 HG 0.06 0.03 0.10 -0.04 1.64 1.78 3h4pB1 LEU 82 HD13 0.05 0.04 0.18 -0.04 0.93 1.16 3h4pB1 LEU 82 HD23 0.07 -0.12 0.06 -0.04 0.89 0.86 3h4pB1 VAL 83 H 0.03 0.22 0.16 -0.55 8.24 8.11 3h4pB1 VAL 83 HA 0.06 0.11 0.56 -0.75 4.13 4.10 3h4pB1 VAL 83 HB 0.04 0.05 0.14 -0.04 2.12 2.30 3h4pB1 VAL 83 HG13 0.04 -0.00 -0.09 -0.04 0.97 0.88 3h4pB1 VAL 83 HG23 0.09 0.01 0.03 -0.04 0.95 1.04 3h4pB1 ALA 84 H 0.03 0.10 -0.17 -0.55 8.40 7.82 3h4pB1 ALA 84 HA 0.02 0.10 0.50 -0.75 4.34 4.20 3h4pB1 ALA 84 HB3 0.04 0.01 0.07 -0.04 1.41 1.50 3h4pB1 ASP 85 H 0.04 0.14 -0.25 -0.55 8.40 7.78 3h4pB1 ASP 85 HA -0.06 0.09 0.26 -0.75 4.63 4.16 3h4pB1 ASP 85 HB2 0.07 0.08 -0.10 -0.04 2.71 2.72 3h4pB1 ASP 85 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 3h4pB1 ALA 86 H 0.01 0.13 -1.11 -0.55 8.40 6.88 3h4pB1 ALA 86 HA 0.01 0.13 0.59 -0.75 4.34 4.32 3h4pB1 ALA 86 HB3 0.13 0.02 0.01 -0.04 1.41 1.54 3h4pB1 ARG 87 H -0.02 0.33 0.07 -0.55 8.46 8.29 3h4pB1 ARG 87 HA -0.43 -0.00 0.33 -0.75 4.34 3.49 3h4pB1 ARG 87 HB2 -0.08 0.11 0.20 -0.04 1.90 2.09 3h4pB1 ARG 87 HB3 -0.15 0.00 -0.01 -0.04 1.80 1.60 3h4pB1 ARG 87 HG2 -0.23 -0.03 0.04 -0.04 1.67 1.42 3h4pB1 ARG 87 HG3 -0.01 0.03 0.10 -0.04 1.67 1.75 3h4pB1 ARG 87 HD2 -0.06 -0.00 0.02 -0.04 3.22 3.14 3h4pB1 ARG 87 HD3 0.00 0.02 0.04 -0.04 3.22 3.24 3h4pB1 VAL 88 H -0.11 0.33 -0.15 -0.55 8.24 7.77 3h4pB1 VAL 88 HA -0.13 0.02 0.10 -0.75 4.13 3.36 3h4pB1 VAL 88 HB -0.15 0.03 -0.13 -0.04 2.12 1.83 3h4pB1 VAL 88 HG13 -0.05 0.01 -0.01 -0.04 0.97 0.88 3h4pB1 VAL 88 HG23 -0.13 0.09 -0.07 -0.04 0.95 0.79 3h4pB1 LEU 89 H -0.24 0.26 -0.63 -0.55 8.37 7.21 3h4pB1 LEU 89 HA -0.31 0.02 0.39 -0.75 4.35 3.69 3h4pB1 LEU 89 HB2 -0.24 0.31 0.04 -0.04 1.64 1.70 3h4pB1 LEU 89 HB3 -0.18 -0.10 -0.09 -0.04 1.64 1.23 3h4pB1 LEU 89 HG -0.55 -0.06 0.01 -0.04 1.64 1.00 3h4pB1 LEU 89 HD13 -1.43 0.04 -0.06 -0.04 0.93 -0.55 3h4pB1 LEU 89 HD23 -0.19 -0.01 -0.05 -0.04 0.89 0.60 3h4pB1 ILE 90 H -0.22 0.81 -0.05 -0.55 8.25 8.24 3h4pB1 ILE 90 HA -0.13 -0.01 0.81 -0.75 4.18 4.10 3h4pB1 ILE 90 HB -0.18 -0.05 -0.01 -0.04 1.89 1.61 3h4pB1 ILE 90 HG12 -1.43 -0.03 -0.08 -0.04 1.49 -0.09 3h4pB1 ILE 90 HG13 -0.49 0.07 0.14 -0.04 1.21 0.88 3h4pB1 ILE 90 HG23 -0.04 0.08 -0.16 -0.04 0.93 0.77 3h4pB1 ILE 90 HD13 -0.41 -0.01 -0.22 -0.04 0.88 0.19 3h4pB1 ASP 91 H -0.22 0.49 -0.04 -0.55 8.40 8.08 3h4pB1 ASP 91 HA -0.12 0.05 0.44 -0.75 4.63 4.25 3h4pB1 ASP 91 HB2 -0.14 0.01 -0.05 -0.04 2.71 2.49 3h4pB1 ASP 91 HB3 -0.09 0.03 0.14 -0.04 2.70 2.74 3h4pB1 ARG 92 H -0.12 -0.03 -1.63 -0.55 8.46 6.13 3h4pB1 ARG 92 HA -0.06 0.12 0.60 -0.75 4.34 4.25 3h4pB1 ARG 92 HB2 -0.09 0.08 -0.06 -0.04 1.90 1.78 3h4pB1 ARG 92 HB3 -0.13 0.17 -0.07 -0.04 1.80 1.73 3h4pB1 ARG 92 HG2 -0.10 0.01 -0.07 -0.04 1.67 1.47 3h4pB1 ARG 92 HG3 -0.08 -0.02 -0.36 -0.04 1.67 1.17 3h4pB1 ARG 92 HD2 -0.04 -0.21 0.13 -0.04 3.22 3.06 3h4pB1 ARG 92 HD3 -0.04 0.07 0.06 -0.04 3.22 3.26 3h4pB1 ALA 93 H -0.10 0.44 0.21 -0.55 8.40 8.41 3h4pB1 ALA 93 HA -0.05 0.04 0.70 -0.75 4.34 4.27 3h4pB1 ALA 93 HB3 -0.06 0.03 0.18 -0.04 1.41 1.51 3h4pB1 ARG 94 H -0.08 0.86 0.23 -0.55 8.46 8.92 3h4pB1 ARG 94 HA -0.04 0.10 0.38 -0.75 4.34 4.03 3h4pB1 ARG 94 HB2 -0.08 0.01 0.06 -0.04 1.90 1.85 3h4pB1 ARG 94 HB3 -0.05 -0.01 0.02 -0.04 1.80 1.72 3h4pB1 ARG 94 HG2 -0.06 0.07 0.14 -0.04 1.67 1.78 3h4pB1 ARG 94 HG3 -0.08 -0.06 0.05 -0.04 1.67 1.53 3h4pB1 ARG 94 HD2 -0.13 -0.09 -0.23 -0.04 3.22 2.72 3h4pB1 ARG 94 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 3h4pB1 LEU 95 H -0.04 -0.00 -1.32 -0.55 8.37 6.45 3h4pB1 LEU 95 HA -0.01 0.13 0.64 -0.75 4.35 4.36 3h4pB1 LEU 95 HB2 -0.04 0.02 -0.07 -0.04 1.64 1.51 3h4pB1 LEU 95 HB3 -0.02 0.08 0.10 -0.04 1.64 1.76 3h4pB1 LEU 95 HG -0.00 -0.06 -0.06 -0.04 1.64 1.47 3h4pB1 LEU 95 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.84 3h4pB1 LEU 95 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 3h4pB1 GLU 96 H -0.02 0.78 0.20 -0.55 8.60 9.02 3h4pB1 GLU 96 HA 0.03 -0.00 0.38 -0.75 4.29 3.94 3h4pB1 GLU 96 HB2 -0.01 0.14 0.24 -0.04 2.09 2.42 3h4pB1 GLU 96 HB3 -0.01 -0.01 0.07 -0.04 1.99 2.01 3h4pB1 GLU 96 HG2 0.01 -0.02 0.04 -0.04 2.34 2.32 3h4pB1 GLU 96 HG3 0.04 -0.05 0.12 -0.04 2.34 2.41 3h4pB1 ALA 97 H 0.00 0.27 -0.98 -0.55 8.40 7.14 3h4pB1 ALA 97 HA 0.02 0.01 0.47 -0.75 4.34 4.09 3h4pB1 ALA 97 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 3h4pB1 GLN 98 H 0.03 0.42 -0.02 -0.55 8.47 8.35 3h4pB1 GLN 98 HA 0.07 0.05 0.66 -0.75 4.36 4.38 3h4pB1 GLN 98 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 3h4pB1 GLN 98 HB3 0.03 -0.02 0.06 -0.04 2.02 2.04 3h4pB1 GLN 98 HG2 0.02 0.18 0.12 -0.04 2.40 2.68 3h4pB1 GLN 98 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 3h4pB1 GLN 98 HE21 0.05 -0.12 0.03 -0.04 6.97 6.90 3h4pB1 GLN 98 HE22 0.03 0.15 0.04 -0.04 7.69 7.87 3h4pB1 ILE 99 H 0.06 0.40 -0.26 -0.55 8.25 7.90 3h4pB1 ILE 99 HA 0.04 0.08 0.38 -0.75 4.18 3.93 3h4pB1 ILE 99 HB 0.07 0.06 0.07 -0.04 1.89 2.04 3h4pB1 ILE 99 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.44 3h4pB1 ILE 99 HG13 0.02 0.07 -0.07 -0.04 1.21 1.19 3h4pB1 ILE 99 HG23 0.06 0.00 -0.25 -0.04 0.93 0.70 3h4pB1 ILE 99 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 3h4pB1 TYR 100 H 0.21 0.41 -0.11 -0.55 8.29 8.25 3h4pB1 TYR 100 HA 0.17 0.06 0.41 -0.75 4.56 4.45 3h4pB1 TYR 100 HB2 0.06 0.06 0.12 -0.04 3.06 3.26 3h4pB1 TYR 100 HB3 0.06 0.07 0.11 -0.04 2.98 3.17 3h4pB1 TYR 100 HD2 0.05 0.10 -0.19 -0.04 7.15 7.06 3h4pB1 TYR 100 HE2 -0.16 0.05 -0.15 -0.04 6.85 6.55 3h4pB1 ARG 101 H 0.25 0.31 -0.41 -0.55 8.46 8.05 3h4pB1 ARG 101 HA 0.22 0.11 0.05 -0.75 4.34 3.97 3h4pB1 ARG 101 HB2 0.16 0.03 0.14 -0.04 1.90 2.18 3h4pB1 ARG 101 HB3 0.09 0.11 0.04 -0.04 1.80 2.00 3h4pB1 ARG 101 HG2 0.07 -0.01 -0.05 -0.04 1.67 1.63 3h4pB1 ARG 101 HG3 0.09 -0.02 -0.36 -0.04 1.67 1.34 3h4pB1 ARG 101 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 3h4pB1 ARG 101 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 3h4pB1 LEU 102 H 0.06 0.36 -1.03 -0.55 8.37 7.22 3h4pB1 LEU 102 HA 0.01 0.11 0.74 -0.75 4.35 4.45 3h4pB1 LEU 102 HB2 0.01 -0.02 0.02 -0.04 1.64 1.60 3h4pB1 LEU 102 HB3 0.01 0.17 0.14 -0.04 1.64 1.92 3h4pB1 LEU 102 HG -0.02 -0.04 0.02 -0.04 1.64 1.56 3h4pB1 LEU 102 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.84 3h4pB1 LEU 102 HD23 -0.04 0.01 -0.43 -0.04 0.89 0.39 3h4pB1 THR 103 H -0.04 0.44 0.10 -0.55 8.28 8.23 3h4pB1 THR 103 HA -0.18 0.16 0.85 -0.75 4.39 4.46 3h4pB1 THR 103 HB -0.37 -0.04 0.23 -0.04 4.32 4.10 3h4pB1 THR 103 HG23 -0.09 -0.00 -0.01 -0.04 1.22 1.08 3h4pB1 TYR 104 H -0.05 0.10 -0.77 -0.55 8.29 7.02 3h4pB1 TYR 104 HA -0.12 0.07 0.36 -0.75 4.56 4.12 3h4pB1 TYR 104 HB2 -0.42 0.08 -0.13 -0.04 3.06 2.54 3h4pB1 TYR 104 HB3 -0.20 -0.14 -0.06 -0.04 2.98 2.54 3h4pB1 TYR 104 HD2 -0.52 -0.01 -0.05 -0.04 7.15 6.52 3h4pB1 TYR 104 HE2 -0.17 -0.07 0.01 -0.04 6.85 6.59 3h4pB1 GLY 105 H 0.06 0.29 -0.15 -0.55 8.43 8.08 3h4pB1 GLY 105 HA2 0.04 0.16 0.41 -0.51 4.01 4.11 3h4pB1 GLY 105 HA3 0.04 0.15 0.83 -0.51 4.01 4.52 3h4pB1 GLU 106 H 0.09 0.05 -0.37 -0.55 8.60 7.83 3h4pB1 GLU 106 HA 0.05 0.06 0.50 -0.75 4.29 4.15 3h4pB1 GLU 106 HB2 0.18 -0.06 -0.04 -0.04 2.09 2.12 3h4pB1 GLU 106 HB3 0.15 0.12 -0.14 -0.04 1.99 2.08 3h4pB1 GLU 106 HG2 0.04 0.02 -0.04 -0.04 2.34 2.31 3h4pB1 GLU 106 HG3 0.04 0.03 -0.10 -0.04 2.34 2.27 3h4pB1 GLU 107 H -0.01 0.14 0.17 -0.55 8.60 8.35 3h4pB1 GLU 107 HA 0.00 0.02 0.52 -0.75 4.29 4.08 3h4pB1 GLU 107 HB2 -0.24 -0.02 0.13 -0.04 2.09 1.92 3h4pB1 GLU 107 HB3 -0.82 0.00 -0.05 -0.04 1.99 1.08 3h4pB1 GLU 107 HG2 -0.26 -0.04 0.09 -0.04 2.34 2.09 3h4pB1 GLU 107 HG3 -0.15 0.07 0.11 -0.04 2.34 2.32 3h4pB1 ILE 108 H 0.13 0.09 0.12 -0.55 8.25 8.04 3h4pB1 ILE 108 HA -0.38 0.07 0.16 -0.75 4.18 3.28 3h4pB1 ILE 108 HB -0.25 0.07 0.09 -0.04 1.89 1.76 3h4pB1 ILE 108 HG12 -0.26 -0.06 -0.37 -0.04 1.49 0.76 3h4pB1 ILE 108 HG13 -0.81 -0.07 -0.04 -0.04 1.21 0.25 3h4pB1 ILE 108 HG23 0.02 -0.03 0.04 -0.04 0.93 0.93 3h4pB1 ILE 108 HD13 -0.30 -0.00 -0.09 -0.04 0.88 0.44 3h4pB1 SER 109 H -0.35 0.15 0.09 -0.55 8.46 7.81 3h4pB1 SER 109 HA -0.01 0.09 0.42 -0.75 4.49 4.24 3h4pB1 SER 109 HB2 -0.06 0.15 0.09 -0.04 3.95 4.09 3h4pB1 SER 109 HB3 -0.17 0.00 0.11 -0.04 3.93 3.83 3h4pB1 ILE 110 H 0.02 0.20 0.09 -0.55 8.25 8.01 3h4pB1 ILE 110 HA -0.05 0.09 0.22 -0.75 4.18 3.68 3h4pB1 ILE 110 HB 0.24 0.01 -0.10 -0.04 1.89 2.00 3h4pB1 ILE 110 HG12 -0.05 0.07 -0.15 -0.04 1.49 1.31 3h4pB1 ILE 110 HG13 0.05 -0.01 -0.05 -0.04 1.21 1.16 3h4pB1 ILE 110 HG23 0.14 0.01 -0.26 -0.04 0.93 0.77 3h4pB1 ILE 110 HD13 0.05 -0.00 -0.31 -0.04 0.88 0.58 3h4pB1 GLU 111 H 0.02 0.13 -0.20 -0.55 8.60 8.00 3h4pB1 GLU 111 HA -0.55 0.08 0.27 -0.75 4.29 3.33 3h4pB1 GLU 111 HB2 0.05 0.04 0.01 -0.04 2.09 2.14 3h4pB1 GLU 111 HB3 -0.04 -0.03 -0.06 -0.04 1.99 1.82 3h4pB1 GLU 111 HG2 -0.10 0.02 -0.26 -0.04 2.34 1.97 3h4pB1 GLU 111 HG3 -0.18 0.00 -0.01 -0.04 2.34 2.10 3h4pB1 MET 112 H -0.13 0.09 -0.60 -0.55 8.47 7.28 3h4pB1 MET 112 HA -0.12 0.11 0.47 -0.75 4.52 4.23 3h4pB1 MET 112 HB2 -0.25 0.12 0.06 -0.04 2.15 2.04 3h4pB1 MET 112 HB3 -0.18 0.03 -0.11 -0.04 2.03 1.73 3h4pB1 MET 112 HG2 -0.11 -0.08 -0.04 -0.04 2.63 2.36 3h4pB1 MET 112 HG3 -0.10 0.04 -0.03 -0.04 2.56 2.43 3h4pB1 MET 112 HE3 -0.03 0.01 -0.06 -0.04 2.10 1.99 3h4pB1 LEU 113 H -0.17 0.61 -0.06 -0.55 8.37 8.21 3h4pB1 LEU 113 HA -0.10 0.02 0.24 -0.75 4.35 3.75 3h4pB1 LEU 113 HB2 -0.11 0.04 -0.08 -0.04 1.64 1.45 3h4pB1 LEU 113 HB3 -0.09 0.01 0.06 -0.04 1.64 1.57 3h4pB1 LEU 113 HG -0.06 -0.02 -0.23 -0.04 1.64 1.28 3h4pB1 LEU 113 HD13 -0.06 -0.01 -0.07 -0.04 0.93 0.75 3h4pB1 LEU 113 HD23 -0.07 -0.01 -0.18 -0.04 0.89 0.59 3h4pB1 ALA 114 H -0.17 0.86 -0.20 -0.55 8.40 8.33 3h4pB1 ALA 114 HA -0.12 -0.06 0.17 -0.75 4.34 3.57 3h4pB1 ALA 114 HB3 -0.44 0.01 -0.05 -0.04 1.41 0.89 3h4pB1 LYS 115 H -0.21 0.59 -0.19 -0.55 8.42 8.05 3h4pB1 LYS 115 HA -0.10 -0.09 0.11 -0.75 4.32 3.48 3h4pB1 LYS 115 HB2 -0.10 0.05 0.16 -0.04 1.87 1.93 3h4pB1 LYS 115 HB3 -0.07 -0.06 0.09 -0.04 1.79 1.71 3h4pB1 LYS 115 HG2 -0.11 -0.09 0.02 -0.04 1.46 1.25 3h4pB1 LYS 115 HG3 -0.20 0.15 0.12 -0.04 1.46 1.49 3h4pB1 LYS 115 HD2 -0.09 -0.02 -0.07 -0.04 1.69 1.47 3h4pB1 LYS 115 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.55 3h4pB1 LYS 115 HE2 -0.07 -0.02 -0.01 -0.04 2.99 2.85 3h4pB1 LYS 115 HE3 -0.10 -0.02 -0.03 -0.04 2.99 2.80 3h4pB1 LYS 116 H -0.09 0.63 -1.01 -0.55 8.42 7.40 3h4pB1 LYS 116 HA -0.03 0.05 0.73 -0.75 4.32 4.32 3h4pB1 LYS 116 HB2 -0.04 0.04 0.02 -0.04 1.87 1.84 3h4pB1 LYS 116 HB3 -0.05 0.03 0.28 -0.04 1.79 2.01 3h4pB1 LYS 116 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 3h4pB1 LYS 116 HG3 -0.02 -0.07 -0.08 -0.04 1.46 1.25 3h4pB1 LYS 116 HD2 -0.00 -0.03 0.07 -0.04 1.69 1.69 3h4pB1 LYS 116 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 3h4pB1 LYS 116 HE2 0.03 0.01 -0.00 -0.04 2.99 2.98 3h4pB1 LYS 116 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 3h4pB1 ILE 117 H -0.05 0.37 0.20 -0.55 8.25 8.22 3h4pB1 ILE 117 HA -0.03 -0.01 0.32 -0.75 4.18 3.71 3h4pB1 ILE 117 HB -0.07 0.00 0.15 -0.04 1.89 1.93 3h4pB1 ILE 117 HG12 -0.03 -0.03 -0.35 -0.04 1.49 1.04 3h4pB1 ILE 117 HG13 -0.04 -0.02 -0.09 -0.04 1.21 1.01 3h4pB1 ILE 117 HG23 -0.06 0.03 0.10 -0.04 0.93 0.95 3h4pB1 ILE 117 HD13 -0.04 0.00 -0.07 -0.04 0.88 0.73 3h4pB1 CYS 118 H -0.04 0.50 -0.73 -0.55 8.50 7.69 3h4pB1 CYS 118 HA 0.02 0.10 0.74 -0.75 4.58 4.68 3h4pB1 CYS 118 HB2 -0.03 0.03 -0.10 -0.04 2.97 2.83 3h4pB1 CYS 118 HB3 -0.04 0.08 -0.18 -0.04 2.97 2.78 3h4pB1 ASP 119 H -0.01 0.81 -0.14 -0.55 8.40 8.51 3h4pB1 ASP 119 HA 0.01 0.07 0.76 -0.75 4.63 4.72 3h4pB1 ASP 119 HB2 -0.00 0.21 0.32 -0.04 2.71 3.20 3h4pB1 ASP 119 HB3 0.01 -0.08 0.03 -0.04 2.70 2.62 3h4pB1 ILE 120 H 0.01 0.39 0.06 -0.55 8.25 8.16 3h4pB1 ILE 120 HA 0.02 0.07 0.37 -0.75 4.18 3.89 3h4pB1 ILE 120 HB 0.01 0.04 0.16 -0.04 1.89 2.07 3h4pB1 ILE 120 HG12 -0.01 0.02 0.01 -0.04 1.49 1.47 3h4pB1 ILE 120 HG13 -0.01 0.08 -0.02 -0.04 1.21 1.22 3h4pB1 ILE 120 HG23 -0.05 0.01 -0.14 -0.04 0.93 0.71 3h4pB1 ILE 120 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 3h4pB1 LYS 121 H 0.07 0.45 -0.20 -0.55 8.42 8.19 3h4pB1 LYS 121 HA 0.12 0.02 0.21 -0.75 4.32 3.91 3h4pB1 LYS 121 HB2 0.12 0.28 0.19 -0.04 1.87 2.42 3h4pB1 LYS 121 HB3 0.09 -0.06 -0.03 -0.04 1.79 1.75 3h4pB1 LYS 121 HG2 0.18 -0.04 0.04 -0.04 1.46 1.60 3h4pB1 LYS 121 HG3 0.70 -0.06 0.08 -0.04 1.46 2.13 3h4pB1 LYS 121 HD2 0.21 0.01 -0.03 -0.04 1.69 1.84 3h4pB1 LYS 121 HD3 0.12 0.05 0.01 -0.04 1.68 1.81 3h4pB1 LYS 121 HE2 0.06 -0.03 -0.07 -0.04 2.99 2.91 3h4pB1 LYS 121 HE3 0.09 0.06 -0.26 -0.04 2.99 2.84 3h4pB1 GLN 122 H 0.04 0.13 -0.85 -0.55 8.47 7.25 3h4pB1 GLN 122 HA 0.05 0.02 0.49 -0.75 4.36 4.17 3h4pB1 GLN 122 HB2 0.03 0.01 0.10 -0.04 2.15 2.26 3h4pB1 GLN 122 HB3 0.04 0.18 0.16 -0.04 2.02 2.36 3h4pB1 GLN 122 HG2 0.05 -0.01 0.00 -0.04 2.40 2.40 3h4pB1 GLN 122 HG3 0.04 -0.02 -0.03 -0.04 2.39 2.35 3h4pB1 GLN 122 HE21 0.08 -0.00 -0.06 -0.04 6.97 6.94 3h4pB1 GLN 122 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 3h4pB1 ALA 123 H 0.05 0.66 0.07 -0.55 8.40 8.63 3h4pB1 ALA 123 HA 0.09 -0.03 0.38 -0.75 4.34 4.03 3h4pB1 ALA 123 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3h4pB1 TYR 124 H 0.15 0.41 -0.50 -0.55 8.29 7.80 3h4pB1 TYR 124 HA -0.10 0.06 0.38 -0.75 4.56 4.15 3h4pB1 TYR 124 HB2 -0.41 0.05 -0.05 -0.04 3.06 2.60 3h4pB1 TYR 124 HB3 -0.50 -0.04 -0.04 -0.04 2.98 2.36 3h4pB1 TYR 124 HD2 -0.49 0.04 -0.20 -0.04 7.15 6.47 3h4pB1 TYR 124 HE2 0.10 -0.02 -0.10 -0.04 6.85 6.79 3h4pB1 THR 125 H 0.09 0.48 -0.56 -0.55 8.28 7.75 3h4pB1 THR 125 HA 0.02 0.11 0.94 -0.75 4.39 4.71 3h4pB1 THR 125 HB 0.07 0.21 0.27 -0.04 4.32 4.83 3h4pB1 THR 125 HG23 0.05 -0.05 -0.04 -0.04 1.22 1.14 3h4pB1 GLN 126 H 0.15 0.21 0.04 -0.55 8.47 8.32 3h4pB1 GLN 126 HA 0.06 0.17 0.55 -0.75 4.36 4.38 3h4pB1 GLN 126 HB2 0.02 -0.02 0.18 -0.04 2.15 2.28 3h4pB1 GLN 126 HB3 0.09 -0.03 0.05 -0.04 2.02 2.09 3h4pB1 GLN 126 HG2 0.24 0.04 0.05 -0.04 2.40 2.69 3h4pB1 GLN 126 HG3 0.08 0.02 -0.16 -0.04 2.39 2.28 3h4pB1 GLN 126 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 3h4pB1 GLN 126 HE22 0.18 0.00 -0.02 -0.04 7.69 7.81 3h4pB1 HIS 127 H 0.11 0.18 -0.35 -0.55 8.41 7.81 3h4pB1 HIS 127 HA -0.02 0.22 1.14 -0.75 4.63 5.21 3h4pB1 HIS 127 HB2 -0.07 0.12 -0.00 -0.04 3.26 3.27 3h4pB1 HIS 127 HB3 -0.06 0.03 -0.04 -0.04 3.20 3.08 3h4pB1 HIS 127 HD2 -0.01 -0.03 0.01 -0.04 6.97 6.90 3h4pB1 HIS 127 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 3h4pB1 GLY 128 H -0.01 0.09 0.11 -0.55 8.43 8.07 3h4pB1 GLY 128 HA2 -0.02 0.08 0.42 -0.51 4.01 3.98 3h4pB1 GLY 128 HA3 -0.02 -0.00 0.33 -0.51 4.01 3.81 3h4pB1 GLY 129 H -0.02 0.10 -0.05 -0.55 8.43 7.91 3h4pB1 GLY 129 HA2 -0.03 0.08 0.23 -0.51 4.01 3.78 3h4pB1 GLY 129 HA3 -0.03 -0.01 0.12 -0.51 4.01 3.57 3h4pB1 VAL 130 H -0.06 0.29 0.04 -0.55 8.24 7.96 3h4pB1 VAL 130 HA -0.09 -0.04 0.22 -0.75 4.13 3.46 3h4pB1 VAL 130 HB -0.22 0.32 0.23 -0.04 2.12 2.41 3h4pB1 VAL 130 HG13 -0.41 0.01 -0.40 -0.04 0.97 0.12 3h4pB1 VAL 130 HG23 -0.41 0.00 -0.04 -0.04 0.95 0.46 3h4pB1 ARG 131 H -0.05 0.11 0.13 -0.55 8.46 8.09 3h4pB1 ARG 131 HA -0.02 0.15 0.71 -0.75 4.34 4.43 3h4pB1 ARG 131 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 3h4pB1 ARG 131 HB3 0.01 -0.05 0.05 -0.04 1.80 1.77 3h4pB1 ARG 131 HG2 0.03 -0.06 0.14 -0.04 1.67 1.73 3h4pB1 ARG 131 HG3 0.07 0.06 0.10 -0.04 1.67 1.86 3h4pB1 ARG 131 HD2 0.05 0.02 0.01 -0.04 3.22 3.26 3h4pB1 ARG 131 HD3 0.03 -0.02 0.02 -0.04 3.22 3.22 3h4pB1 PRO 132 HA -0.19 0.10 0.39 -0.51 4.44 4.23 3h4pB1 PRO 132 HB2 0.02 -0.05 -0.10 -0.04 2.28 2.11 3h4pB1 PRO 132 HB3 -0.01 0.14 0.09 -0.04 2.02 2.20 3h4pB1 PRO 132 HG2 0.03 -0.17 0.03 -0.04 2.03 1.88 3h4pB1 PRO 132 HG3 0.00 0.17 0.24 -0.04 2.03 2.40 3h4pB1 PRO 132 HD2 0.02 -0.06 0.26 -0.04 3.68 3.85 3h4pB1 PRO 132 HD3 -0.02 0.41 0.39 -0.04 3.65 4.39 3h4pB1 PHE 133 H -0.15 0.15 0.14 -0.55 8.34 7.92 3h4pB1 PHE 133 HA 0.07 0.08 0.58 -0.75 4.62 4.59 3h4pB1 PHE 133 HB2 0.01 -0.01 0.16 -0.04 3.15 3.27 3h4pB1 PHE 133 HB3 0.01 0.02 -0.01 -0.04 3.06 3.03 3h4pB1 PHE 133 HD2 -0.01 -0.02 -0.01 -0.04 7.28 7.19 3h4pB1 PHE 133 HE2 -0.19 -0.04 -0.13 -0.04 7.38 6.98 3h4pB1 PHE 133 HZ -1.28 -0.00 -0.12 -0.04 7.32 5.88 3h4pB1 GLY 134 H 0.18 0.12 0.13 -0.55 8.43 8.32 3h4pB1 GLY 134 HA2 0.09 0.22 0.53 -0.51 4.01 4.34 3h4pB1 GLY 134 HA3 0.09 -0.06 0.44 -0.51 4.01 3.96 3h4pB1 VAL 135 H 0.13 0.66 -0.24 -0.55 8.24 8.23 3h4pB1 VAL 135 HA 0.06 0.21 0.72 -0.75 4.13 4.37 3h4pB1 VAL 135 HB 0.05 0.02 -0.24 -0.04 2.12 1.90 3h4pB1 VAL 135 HG13 0.06 0.01 -0.34 -0.04 0.97 0.66 3h4pB1 VAL 135 HG23 0.03 0.00 -0.36 -0.04 0.95 0.59 3h4pB1 SER 136 H 0.04 0.66 0.29 -0.55 8.46 8.90 3h4pB1 SER 136 HA 0.05 0.08 0.59 -0.75 4.49 4.46 3h4pB1 SER 136 HB2 0.03 -0.04 0.11 -0.04 3.95 4.01 3h4pB1 SER 136 HB3 0.04 -0.00 -0.05 -0.04 3.93 3.87 3h4pB1 LEU 137 H 0.05 0.11 0.12 -0.55 8.37 8.10 3h4pB1 LEU 137 HA 0.04 0.36 0.81 -0.75 4.35 4.81 3h4pB1 LEU 137 HB2 0.04 -0.07 -0.09 -0.04 1.64 1.48 3h4pB1 LEU 137 HB3 0.05 -0.06 -0.15 -0.04 1.64 1.44 3h4pB1 LEU 137 HG 0.04 -0.02 -0.58 -0.04 1.64 1.04 3h4pB1 LEU 137 HD13 0.00 -0.00 -0.21 -0.04 0.93 0.68 3h4pB1 LEU 137 HD23 0.06 0.03 -0.28 -0.04 0.89 0.65 3h4pB1 LEU 138 H 0.04 0.35 0.13 -0.55 8.37 8.35 3h4pB1 LEU 138 HA 0.07 0.45 0.96 -0.75 4.35 5.08 3h4pB1 LEU 138 HB2 0.01 -0.04 0.18 -0.04 1.64 1.75 3h4pB1 LEU 138 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.55 3h4pB1 LEU 138 HG 0.01 0.05 -0.45 -0.04 1.64 1.21 3h4pB1 LEU 138 HD13 -0.03 -0.01 -0.27 -0.04 0.93 0.58 3h4pB1 LEU 138 HD23 0.03 0.10 -0.02 -0.04 0.89 0.97 3h4pB1 ILE 139 H 0.12 0.41 0.11 -0.55 8.25 8.35 3h4pB1 ILE 139 HA 0.06 0.23 0.98 -0.75 4.18 4.70 3h4pB1 ILE 139 HB 0.20 -0.04 -0.05 -0.04 1.89 1.96 3h4pB1 ILE 139 HG12 0.04 0.01 -0.20 -0.04 1.49 1.29 3h4pB1 ILE 139 HG13 0.07 -0.12 -0.24 -0.04 1.21 0.88 3h4pB1 ILE 139 HG23 0.03 -0.01 -0.27 -0.04 0.93 0.64 3h4pB1 ILE 139 HD13 0.07 0.01 -0.17 -0.04 0.88 0.74 3h4pB1 ALA 140 H 0.04 0.70 0.39 -0.55 8.40 8.98 3h4pB1 ALA 140 HA 0.00 0.17 0.86 -0.75 4.34 4.62 3h4pB1 ALA 140 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 3h4pB1 GLY 141 H 0.00 0.31 0.25 -0.55 8.43 8.45 3h4pB1 GLY 141 HA2 0.02 0.17 0.54 -0.51 4.01 4.23 3h4pB1 GLY 141 HA3 -0.04 -0.04 0.43 -0.51 4.01 3.86 3h4pB1 ILE 142 H 0.04 0.48 0.11 -0.55 8.25 8.33 3h4pB1 ILE 142 HA 0.05 0.27 0.86 -0.75 4.18 4.60 3h4pB1 ILE 142 HB 0.12 0.06 0.22 -0.04 1.89 2.25 3h4pB1 ILE 142 HG12 0.07 0.11 -0.21 -0.04 1.49 1.42 3h4pB1 ILE 142 HG13 0.06 -0.09 -0.04 -0.04 1.21 1.10 3h4pB1 ILE 142 HG23 0.06 -0.02 -0.12 -0.04 0.93 0.80 3h4pB1 ILE 142 HD13 0.03 0.08 -0.41 -0.04 0.88 0.54 3h4pB1 ASP 143 H 0.05 0.72 0.07 -0.55 8.40 8.69 3h4pB1 ASP 143 HA 0.10 0.08 0.67 -0.75 4.63 4.72 3h4pB1 ASP 143 HB2 0.07 -0.09 0.06 -0.04 2.71 2.71 3h4pB1 ASP 143 HB3 0.05 0.09 0.21 -0.04 2.70 3.02 3h4pB1 LYS 144 H 0.07 0.35 -0.09 -0.55 8.42 8.20 3h4pB1 LYS 144 HA 0.03 0.04 0.33 -0.75 4.32 3.97 3h4pB1 LYS 144 HB2 0.03 0.16 -0.01 -0.04 1.87 2.01 3h4pB1 LYS 144 HB3 0.02 0.03 0.14 -0.04 1.79 1.94 3h4pB1 LYS 144 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 3h4pB1 LYS 144 HG3 0.03 -0.06 -0.11 -0.04 1.46 1.27 3h4pB1 LYS 144 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 3h4pB1 LYS 144 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 3h4pB1 LYS 144 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3h4pB1 LYS 144 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 3h4pB1 ASN 145 H 0.04 0.11 -0.10 -0.55 8.53 8.03 3h4pB1 ASN 145 HA 0.02 0.01 0.31 -0.75 4.76 4.35 3h4pB1 ASN 145 HB2 0.02 0.30 0.05 -0.04 2.88 3.21 3h4pB1 ASN 145 HB3 0.02 -0.01 0.03 -0.04 2.79 2.78 3h4pB1 ASN 145 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 3h4pB1 ASN 145 HD22 0.01 0.04 -0.06 -0.04 7.74 7.68 3h4pB1 GLU 146 H 0.03 0.68 -1.00 -0.55 8.60 7.76 3h4pB1 GLU 146 HA 0.02 0.08 0.60 -0.75 4.29 4.23 3h4pB1 GLU 146 HB2 0.02 0.05 0.11 -0.04 2.09 2.23 3h4pB1 GLU 146 HB3 0.03 0.15 0.15 -0.04 1.99 2.27 3h4pB1 GLU 146 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.24 3h4pB1 GLU 146 HG3 0.01 -0.05 -0.30 -0.04 2.34 1.95 3h4pB1 ALA 147 H 0.01 0.24 0.17 -0.55 8.40 8.27 3h4pB1 ALA 147 HA 0.01 0.31 1.11 -0.75 4.34 5.02 3h4pB1 ALA 147 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 3h4pB1 ARG 148 H -0.03 0.26 0.24 -0.55 8.46 8.38 3h4pB1 ARG 148 HA -0.13 0.27 0.96 -0.75 4.34 4.69 3h4pB1 ARG 148 HB2 -0.11 -0.11 -0.08 -0.04 1.90 1.56 3h4pB1 ARG 148 HB3 -0.45 -0.02 0.02 -0.04 1.80 1.32 3h4pB1 ARG 148 HG2 -0.08 0.14 -0.12 -0.04 1.67 1.57 3h4pB1 ARG 148 HG3 -0.03 -0.08 -0.56 -0.04 1.67 0.96 3h4pB1 ARG 148 HD2 -0.02 0.02 -0.07 -0.04 3.22 3.12 3h4pB1 ARG 148 HD3 0.02 0.05 -0.08 -0.04 3.22 3.16 3h4pB1 LEU 149 H -0.50 0.29 0.14 -0.55 8.37 7.75 3h4pB1 LEU 149 HA -0.20 0.22 0.89 -0.75 4.35 4.50 3h4pB1 LEU 149 HB2 -0.09 -0.01 -0.34 -0.04 1.64 1.16 3h4pB1 LEU 149 HB3 -0.13 0.22 -0.07 -0.04 1.64 1.62 3h4pB1 LEU 149 HG -0.02 0.02 -0.63 -0.04 1.64 0.97 3h4pB1 LEU 149 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.60 3h4pB1 LEU 149 HD23 -0.05 -0.03 -0.46 -0.04 0.89 0.31 3h4pB1 PHE 150 H 0.02 0.45 0.20 -0.55 8.34 8.45 3h4pB1 PHE 150 HA 0.03 0.25 1.00 -0.75 4.62 5.14 3h4pB1 PHE 150 HB2 0.01 -0.07 0.03 -0.04 3.15 3.07 3h4pB1 PHE 150 HB3 0.00 0.07 -0.14 -0.04 3.06 2.95 3h4pB1 PHE 150 HD2 -0.02 0.08 -0.26 -0.04 7.28 7.03 3h4pB1 PHE 150 HE2 -0.03 -0.05 -0.23 -0.04 7.38 7.03 3h4pB1 PHE 150 HZ -0.02 -0.03 -0.13 -0.04 7.32 7.10 3h4pB1 GLU 151 H 0.22 0.53 0.27 -0.55 8.60 9.07 3h4pB1 GLU 151 HA 0.14 0.42 1.19 -0.75 4.29 5.29 3h4pB1 GLU 151 HB2 0.25 -0.05 -0.03 -0.04 2.09 2.21 3h4pB1 GLU 151 HB3 0.45 -0.03 0.14 -0.04 1.99 2.51 3h4pB1 GLU 151 HG2 0.13 0.09 -0.36 -0.04 2.34 2.16 3h4pB1 GLU 151 HG3 0.10 0.03 -0.03 -0.04 2.34 2.39 3h4pB1 THR 152 H 0.08 0.35 0.24 -0.55 8.28 8.40 3h4pB1 THR 152 HA 0.05 0.18 0.83 -0.75 4.39 4.70 3h4pB1 THR 152 HB 0.04 0.04 0.02 -0.04 4.32 4.38 3h4pB1 THR 152 HG23 0.03 0.01 -0.18 -0.04 1.22 1.04 3h4pB1 ASP 153 H 0.05 0.24 0.05 -0.55 8.40 8.19 3h4pB1 ASP 153 HA 0.05 0.17 0.54 -0.75 4.63 4.64 3h4pB1 ASP 153 HB2 0.04 0.01 0.08 -0.04 2.71 2.80 3h4pB1 ASP 153 HB3 0.04 0.04 -0.01 -0.04 2.70 2.74 3h4pB1 PRO 154 HA 0.11 -0.02 0.48 -0.51 4.44 4.50 3h4pB1 PRO 154 HB2 0.05 -0.04 0.13 -0.04 2.28 2.38 3h4pB1 PRO 154 HB3 0.08 0.15 0.21 -0.04 2.02 2.43 3h4pB1 PRO 154 HG2 0.06 -0.03 -0.04 -0.04 2.03 1.98 3h4pB1 PRO 154 HG3 0.10 -0.08 0.20 -0.04 2.03 2.21 3h4pB1 PRO 154 HD2 0.05 0.03 0.10 -0.04 3.68 3.82 3h4pB1 PRO 154 HD3 0.06 0.37 -0.04 -0.04 3.65 4.01 3h4pB1 SER 155 H 0.05 1.09 0.38 -0.55 8.46 9.44 3h4pB1 SER 155 HA 0.04 -0.02 0.10 -0.75 4.49 3.86 3h4pB1 SER 155 HB2 0.03 -0.06 0.23 -0.04 3.95 4.11 3h4pB1 SER 155 HB3 0.03 0.44 0.63 -0.04 3.93 4.98 3h4pB1 GLY 156 H 0.04 0.07 0.19 -0.55 8.43 8.18 3h4pB1 GLY 156 HA2 0.01 0.12 0.47 -0.51 4.01 4.10 3h4pB1 GLY 156 HA3 0.02 0.08 0.50 -0.51 4.01 4.10 3h4pB1 ALA 157 H -0.00 0.12 -0.01 -0.55 8.40 7.96 3h4pB1 ALA 157 HA 0.01 0.09 0.49 -0.75 4.34 4.18 3h4pB1 ALA 157 HB3 0.04 0.13 0.17 -0.04 1.41 1.71 3h4pB1 LEU 158 H -0.01 0.20 0.06 -0.55 8.37 8.08 3h4pB1 LEU 158 HA -0.04 0.12 0.55 -0.75 4.35 4.23 3h4pB1 LEU 158 HB2 -0.01 0.02 0.15 -0.04 1.64 1.75 3h4pB1 LEU 158 HB3 -0.02 0.02 0.24 -0.04 1.64 1.85 3h4pB1 LEU 158 HG -0.03 -0.06 -0.00 -0.04 1.64 1.51 3h4pB1 LEU 158 HD13 -0.01 0.01 0.02 -0.04 0.93 0.92 3h4pB1 LEU 158 HD23 -0.04 0.01 0.02 -0.04 0.89 0.84 3h4pB1 ILE 159 H 0.02 0.43 -0.55 -0.55 8.25 7.60 3h4pB1 ILE 159 HA -0.13 0.16 0.67 -0.75 4.18 4.13 3h4pB1 ILE 159 HB -0.45 -0.03 0.03 -0.04 1.89 1.41 3h4pB1 ILE 159 HG12 0.00 -0.28 -0.20 -0.04 1.49 0.97 3h4pB1 ILE 159 HG13 0.05 0.22 0.21 -0.04 1.21 1.66 3h4pB1 ILE 159 HG23 -0.14 0.00 -0.13 -0.04 0.93 0.63 3h4pB1 ILE 159 HD13 0.09 0.00 -0.05 -0.04 0.88 0.88 3h4pB1 GLU 160 H -0.06 0.25 0.15 -0.55 8.60 8.39 3h4pB1 GLU 160 HA -0.09 0.20 0.80 -0.75 4.29 4.44 3h4pB1 GLU 160 HB2 0.34 -0.05 0.01 -0.04 2.09 2.35 3h4pB1 GLU 160 HB3 0.00 0.00 0.20 -0.04 1.99 2.15 3h4pB1 GLU 160 HG2 -0.21 0.08 -0.11 -0.04 2.34 2.06 3h4pB1 GLU 160 HG3 -0.78 -0.05 -0.04 -0.04 2.34 1.43 3h4pB1 TYR 161 H -0.03 0.28 0.24 -0.55 8.29 8.22 3h4pB1 TYR 161 HA -0.08 0.11 0.50 -0.75 4.56 4.34 3h4pB1 TYR 161 HB2 -0.10 0.00 -0.15 -0.04 3.06 2.77 3h4pB1 TYR 161 HB3 -0.13 -0.20 -0.20 -0.04 2.98 2.41 3h4pB1 TYR 161 HD2 -0.05 -0.01 -0.08 -0.04 7.15 6.98 3h4pB1 TYR 161 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.79 3h4pB1 LYS 162 H 0.01 0.18 0.16 -0.55 8.42 8.22 3h4pB1 LYS 162 HA -0.04 0.13 0.77 -0.75 4.32 4.42 3h4pB1 LYS 162 HB2 -0.00 0.02 0.12 -0.04 1.87 1.96 3h4pB1 LYS 162 HB3 -0.29 0.04 -0.06 -0.04 1.79 1.44 3h4pB1 LYS 162 HG2 0.29 -0.02 -0.00 -0.04 1.46 1.68 3h4pB1 LYS 162 HG3 0.22 -0.02 0.07 -0.04 1.46 1.69 3h4pB1 LYS 162 HD2 0.01 0.02 0.02 -0.04 1.69 1.70 3h4pB1 LYS 162 HD3 0.04 0.01 0.01 -0.04 1.68 1.70 3h4pB1 LYS 162 HE2 0.03 -0.01 0.05 -0.04 2.99 3.02 3h4pB1 LYS 162 HE3 0.08 -0.01 0.07 -0.04 2.99 3.09 3h4pB1 ALA 163 H -0.15 0.10 -0.06 -0.55 8.40 7.74 3h4pB1 ALA 163 HA -0.18 0.03 0.23 -0.75 4.34 3.67 3h4pB1 ALA 163 HB3 -0.47 0.07 0.13 -0.04 1.41 1.10 3h4pB1 THR 164 H -0.19 0.43 0.23 -0.55 8.28 8.20 3h4pB1 THR 164 HA -0.29 0.13 0.43 -0.75 4.39 3.91 3h4pB1 THR 164 HB -1.21 -0.00 -0.24 -0.04 4.32 2.83 3h4pB1 THR 164 HG23 -0.50 0.01 -0.23 -0.04 1.22 0.45 3h4pB1 ALA 165 H -0.24 0.28 0.23 -0.55 8.40 8.12 3h4pB1 ALA 165 HA -0.09 0.19 0.96 -0.75 4.34 4.65 3h4pB1 ALA 165 HB3 -0.08 -0.01 -0.10 -0.04 1.41 1.18 3h4pB1 ILE 166 H -0.04 0.67 0.39 -0.55 8.25 8.72 3h4pB1 ILE 166 HA -0.03 0.12 0.76 -0.75 4.18 4.27 3h4pB1 ILE 166 HB 0.00 -0.00 0.01 -0.04 1.89 1.85 3h4pB1 ILE 166 HG12 -0.02 -0.02 -0.09 -0.04 1.49 1.32 3h4pB1 ILE 166 HG13 -0.01 0.03 -0.27 -0.04 1.21 0.92 3h4pB1 ILE 166 HG23 -0.01 -0.02 -0.27 -0.04 0.93 0.60 3h4pB1 ILE 166 HD13 0.01 0.02 -0.36 -0.04 0.88 0.52 3h4pB1 GLY 167 H -0.01 0.13 0.05 -0.55 8.43 8.05 3h4pB1 GLY 167 HA2 0.00 0.23 0.13 -0.51 4.01 3.86 3h4pB1 GLY 167 HA3 -0.01 0.34 0.74 -0.51 4.01 4.58 3h4pB1 SER 168 H -0.01 0.19 -0.36 -0.55 8.46 7.74 3h4pB1 SER 168 HA -0.00 0.30 0.37 -0.75 4.49 4.41 3h4pB1 SER 168 HB2 -0.00 0.17 0.13 -0.04 3.95 4.20 3h4pB1 SER 168 HB3 -0.01 -0.30 0.18 -0.04 3.93 3.76 3h4pB1 GLY 169 H -0.01 0.08 -0.07 -0.55 8.43 7.88 3h4pB1 GLY 169 HA2 -0.01 0.15 0.39 -0.51 4.01 4.03 3h4pB1 GLY 169 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 3h4pB1 ARG 170 H -0.02 0.75 -0.40 -0.55 8.46 8.25 3h4pB1 ARG 170 HA -0.03 -0.03 0.15 -0.75 4.34 3.68 3h4pB1 ARG 170 HB2 -0.02 0.14 0.15 -0.04 1.90 2.14 3h4pB1 ARG 170 HB3 -0.03 -0.03 -0.02 -0.04 1.80 1.68 3h4pB1 ARG 170 HG2 -0.03 -0.18 -0.30 -0.04 1.67 1.12 3h4pB1 ARG 170 HG3 -0.01 0.30 0.05 -0.04 1.67 1.97 3h4pB1 ARG 170 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 3h4pB1 ARG 170 HD3 -0.03 0.28 0.22 -0.04 3.22 3.64 3h4pB1 PRO 171 HA -0.02 0.05 0.10 -0.51 4.44 4.06 3h4pB1 PRO 171 HB2 -0.01 0.06 -0.09 -0.04 2.28 2.20 3h4pB1 PRO 171 HB3 -0.01 0.04 0.01 -0.04 2.02 2.02 3h4pB1 PRO 171 HG2 -0.01 0.08 0.04 -0.04 2.03 2.10 3h4pB1 PRO 171 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 3h4pB1 PRO 171 HD2 -0.01 0.15 0.06 -0.04 3.68 3.84 3h4pB1 PRO 171 HD3 -0.01 0.15 0.19 -0.04 3.65 3.93 3h4pB1 VAL 172 H -0.02 0.08 -0.81 -0.55 8.24 6.95 3h4pB1 VAL 172 HA -0.01 0.06 0.22 -0.75 4.13 3.64 3h4pB1 VAL 172 HB -0.02 0.11 0.05 -0.04 2.12 2.23 3h4pB1 VAL 172 HG13 -0.01 0.01 -0.34 -0.04 0.97 0.59 3h4pB1 VAL 172 HG23 -0.01 0.01 -0.03 -0.04 0.95 0.88 3h4pB1 VAL 173 H -0.03 0.47 -0.02 -0.55 8.24 8.10 3h4pB1 VAL 173 HA -0.02 0.11 0.95 -0.75 4.13 4.41 3h4pB1 VAL 173 HB -0.03 -0.08 0.02 -0.04 2.12 2.00 3h4pB1 VAL 173 HG13 -0.02 0.03 -0.24 -0.04 0.97 0.70 3h4pB1 VAL 173 HG23 -0.05 0.05 -0.18 -0.04 0.95 0.74 3h4pB1 MET 174 H -0.05 0.93 0.11 -0.55 8.47 8.92 3h4pB1 MET 174 HA -0.10 -0.02 0.43 -0.75 4.52 4.08 3h4pB1 MET 174 HB2 -0.07 0.06 -0.02 -0.04 2.15 2.09 3h4pB1 MET 174 HB3 -0.05 -0.01 -0.21 -0.04 2.03 1.71 3h4pB1 MET 174 HG2 -0.11 0.01 0.10 -0.04 2.63 2.59 3h4pB1 MET 174 HG3 -0.18 -0.21 0.17 -0.04 2.56 2.29 3h4pB1 MET 174 HE3 -0.02 -0.02 -0.03 -0.04 2.10 1.99 3h4pB1 GLU 175 H -0.03 -0.12 -1.21 -0.55 8.60 6.69 3h4pB1 GLU 175 HA -0.02 0.11 0.66 -0.75 4.29 4.29 3h4pB1 GLU 175 HB2 -0.01 0.32 -0.03 -0.04 2.09 2.32 3h4pB1 GLU 175 HB3 -0.01 -0.07 0.07 -0.04 1.99 1.94 3h4pB1 GLU 175 HG2 -0.01 0.02 -0.10 -0.04 2.34 2.20 3h4pB1 GLU 175 HG3 -0.02 -0.13 -0.41 -0.04 2.34 1.74 3h4pB1 LEU 176 H -0.02 -0.01 0.04 -0.55 8.37 7.83 3h4pB1 LEU 176 HA -0.00 0.15 0.77 -0.75 4.35 4.51 3h4pB1 LEU 176 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 3h4pB1 LEU 176 HB3 -0.02 -0.10 0.37 -0.04 1.64 1.86 3h4pB1 LEU 176 HG -0.00 -0.03 -0.29 -0.04 1.64 1.27 3h4pB1 LEU 176 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 3h4pB1 LEU 176 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.84 3h4pB1 LEU 177 H -0.02 0.53 0.15 -0.55 8.37 8.48 3h4pB1 LEU 177 HA 0.03 -0.02 0.36 -0.75 4.35 3.96 3h4pB1 LEU 177 HB2 -0.07 0.12 -0.03 -0.04 1.64 1.62 3h4pB1 LEU 177 HB3 -0.07 0.01 -0.09 -0.04 1.64 1.45 3h4pB1 LEU 177 HG -0.01 -0.05 -0.05 -0.04 1.64 1.49 3h4pB1 LEU 177 HD13 -0.04 -0.00 -0.06 -0.04 0.93 0.78 3h4pB1 LEU 177 HD23 -0.13 -0.01 -0.22 -0.04 0.89 0.49 3h4pB1 GLU 178 H -0.01 -0.00 -1.11 -0.55 8.60 6.93 3h4pB1 GLU 178 HA 0.00 0.02 0.16 -0.75 4.29 3.72 3h4pB1 GLU 178 HB2 -0.01 -0.04 0.04 -0.04 2.09 2.04 3h4pB1 GLU 178 HB3 0.00 0.27 -0.05 -0.04 1.99 2.17 3h4pB1 GLU 178 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 3h4pB1 GLU 178 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 3h4pB1 LYS 179 H 0.03 0.17 -0.82 -0.55 8.42 7.24 3h4pB1 LYS 179 HA 0.03 0.21 0.98 -0.75 4.32 4.79 3h4pB1 LYS 179 HB2 0.02 -0.11 0.16 -0.04 1.87 1.89 3h4pB1 LYS 179 HB3 0.01 -0.03 0.01 -0.04 1.79 1.75 3h4pB1 LYS 179 HG2 0.01 0.02 -0.20 -0.04 1.46 1.25 3h4pB1 LYS 179 HG3 0.01 0.07 -0.13 -0.04 1.46 1.37 3h4pB1 LYS 179 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3h4pB1 LYS 179 HD3 0.00 0.01 0.00 -0.04 1.68 1.66 3h4pB1 LYS 179 HE2 0.01 0.09 0.10 -0.04 2.99 3.14 3h4pB1 LYS 179 HE3 0.01 -0.06 0.06 -0.04 2.99 2.96 3h4pB1 GLU 180 H 0.03 0.16 0.10 -0.55 8.60 8.35 3h4pB1 GLU 180 HA 0.01 0.09 0.21 -0.75 4.29 3.85 3h4pB1 GLU 180 HB2 0.00 -0.03 0.11 -0.04 2.09 2.14 3h4pB1 GLU 180 HB3 0.01 -0.00 0.10 -0.04 1.99 2.06 3h4pB1 GLU 180 HG2 0.03 -0.02 -0.19 -0.04 2.34 2.12 3h4pB1 GLU 180 HG3 0.01 -0.00 -0.03 -0.04 2.34 2.28 3h4pB1 TYR 181 H 0.14 0.19 -0.42 -0.55 8.29 7.65 3h4pB1 TYR 181 HA -0.01 -0.03 0.52 -0.75 4.56 4.29 3h4pB1 TYR 181 HB2 -0.01 -0.04 0.05 -0.04 3.06 3.01 3h4pB1 TYR 181 HB3 -0.01 0.13 -0.04 -0.04 2.98 3.03 3h4pB1 TYR 181 HD2 -0.01 -0.01 -0.17 -0.04 7.15 6.92 3h4pB1 TYR 181 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 3h4pB1 ARG 182 H -1.12 0.16 0.21 -0.55 8.46 7.16 3h4pB1 ARG 182 HA -0.16 0.24 0.79 -0.75 4.34 4.45 3h4pB1 ARG 182 HB2 -0.24 -0.23 0.12 -0.04 1.90 1.52 3h4pB1 ARG 182 HB3 -0.14 0.01 0.05 -0.04 1.80 1.68 3h4pB1 ARG 182 HG2 -0.07 0.05 -0.08 -0.04 1.67 1.53 3h4pB1 ARG 182 HG3 -0.11 0.22 -0.77 -0.04 1.67 0.97 3h4pB1 ARG 182 HD2 -0.06 0.06 -0.04 -0.04 3.22 3.15 3h4pB1 ARG 182 HD3 -0.10 -0.06 -0.01 -0.04 3.22 3.01 3h4pB1 ASP 183 H -0.07 0.24 0.09 -0.55 8.40 8.10 3h4pB1 ASP 183 HA -0.02 0.13 0.47 -0.75 4.63 4.45 3h4pB1 ASP 183 HB2 0.00 -0.00 0.15 -0.04 2.71 2.81 3h4pB1 ASP 183 HB3 0.02 0.04 0.23 -0.04 2.70 2.95 3h4pB1 ASP 184 H -0.23 0.15 -1.14 -0.55 8.40 6.63 3h4pB1 ASP 184 HA -0.06 0.19 0.78 -0.75 4.63 4.79 3h4pB1 ASP 184 HB2 -0.06 0.04 -0.11 -0.04 2.71 2.55 3h4pB1 ASP 184 HB3 -0.10 -0.06 -0.06 -0.04 2.70 2.44 3h4pB1 ILE 185 H -0.25 0.09 0.14 -0.55 8.25 7.68 3h4pB1 ILE 185 HA -0.09 -0.07 0.30 -0.75 4.18 3.56 3h4pB1 ILE 185 HB -0.09 -0.05 0.03 -0.04 1.89 1.74 3h4pB1 ILE 185 HG12 -0.30 -0.02 0.08 -0.04 1.49 1.21 3h4pB1 ILE 185 HG13 -0.16 -0.04 0.07 -0.04 1.21 1.05 3h4pB1 ILE 185 HG23 -0.31 0.04 0.20 -0.04 0.93 0.81 3h4pB1 ILE 185 HD13 0.06 0.11 -0.11 -0.04 0.88 0.90 3h4pB1 THR 186 H -0.04 -0.01 0.14 -0.55 8.28 7.83 3h4pB1 THR 186 HA -0.02 0.23 0.76 -0.75 4.39 4.61 3h4pB1 THR 186 HB -0.01 -0.10 0.21 -0.04 4.32 4.38 3h4pB1 THR 186 HG23 -0.02 0.06 0.00 -0.04 1.22 1.21 3h4pB1 LEU 187 H -0.01 0.18 0.14 -0.55 8.37 8.14 3h4pB1 LEU 187 HA -0.00 0.23 0.49 -0.75 4.35 4.32 3h4pB1 LEU 187 HB2 -0.01 -0.02 0.16 -0.04 1.64 1.72 3h4pB1 LEU 187 HB3 -0.01 0.09 -0.08 -0.04 1.64 1.59 3h4pB1 LEU 187 HG -0.00 -0.10 -0.15 -0.04 1.64 1.34 3h4pB1 LEU 187 HD13 -0.01 0.02 -0.12 -0.04 0.93 0.78 3h4pB1 LEU 187 HD23 -0.00 0.01 -0.29 -0.04 0.89 0.57 3h4pB1 ASP 188 H -0.01 0.16 0.04 -0.55 8.40 8.04 3h4pB1 ASP 188 HA -0.01 0.15 0.43 -0.75 4.63 4.44 3h4pB1 ASP 188 HB2 -0.01 -0.01 0.07 -0.04 2.71 2.72 3h4pB1 ASP 188 HB3 -0.01 0.08 0.11 -0.04 2.70 2.84 3h4pB1 GLU 189 H -0.01 -0.04 -0.85 -0.55 8.60 7.15 3h4pB1 GLU 189 HA -0.02 0.22 0.77 -0.75 4.29 4.51 3h4pB1 GLU 189 HB2 -0.02 -0.02 0.04 -0.04 2.09 2.05 3h4pB1 GLU 189 HB3 -0.03 -0.06 0.08 -0.04 1.99 1.94 3h4pB1 GLU 189 HG2 -0.04 0.07 -0.04 -0.04 2.34 2.29 3h4pB1 GLU 189 HG3 -0.03 0.07 0.07 -0.04 2.34 2.41 3h4pB1 GLY 190 H -0.00 0.41 -0.14 -0.55 8.43 8.15 3h4pB1 GLY 190 HA2 0.02 0.03 0.57 -0.51 4.01 4.13 3h4pB1 GLY 190 HA3 0.03 0.16 0.32 -0.51 4.01 4.00 3h4pB1 LEU 191 H -0.01 0.03 -0.49 -0.55 8.37 7.36 3h4pB1 LEU 191 HA -0.01 0.02 0.27 -0.75 4.35 3.87 3h4pB1 LEU 191 HB2 -0.01 -0.21 0.14 -0.04 1.64 1.52 3h4pB1 LEU 191 HB3 -0.01 0.05 -0.04 -0.04 1.64 1.60 3h4pB1 LEU 191 HG -0.01 0.02 -0.21 -0.04 1.64 1.40 3h4pB1 LEU 191 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 3h4pB1 LEU 191 HD23 -0.01 0.00 0.04 -0.04 0.89 0.88 3h4pB1 GLU 192 H -0.01 0.22 -0.24 -0.55 8.60 8.03 3h4pB1 GLU 192 HA -0.01 0.05 0.27 -0.75 4.29 3.85 3h4pB1 GLU 192 HB2 -0.00 0.06 -0.02 -0.04 2.09 2.09 3h4pB1 GLU 192 HB3 -0.01 0.05 0.05 -0.04 1.99 2.04 3h4pB1 GLU 192 HG2 -0.01 0.02 0.04 -0.04 2.34 2.35 3h4pB1 GLU 192 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 3h4pB1 LEU 193 H 0.00 0.10 -0.70 -0.55 8.37 7.23 3h4pB1 LEU 193 HA 0.01 -0.00 0.19 -0.75 4.35 3.80 3h4pB1 LEU 193 HB2 0.03 0.16 0.22 -0.04 1.64 2.01 3h4pB1 LEU 193 HB3 0.04 -0.01 0.01 -0.04 1.64 1.63 3h4pB1 LEU 193 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 3h4pB1 LEU 193 HD13 0.01 0.13 0.06 -0.04 0.93 1.08 3h4pB1 LEU 193 HD23 0.08 -0.03 0.01 -0.04 0.89 0.90 3h4pB1 ALA 194 H 0.00 0.35 -0.09 -0.55 8.40 8.12 3h4pB1 ALA 194 HA -0.01 -0.02 0.34 -0.75 4.34 3.89 3h4pB1 ALA 194 HB3 -0.02 0.02 -0.05 -0.04 1.41 1.32 3h4pB1 ILE 195 H -0.01 0.24 -0.25 -0.55 8.25 7.68 3h4pB1 ILE 195 HA -0.01 -0.04 0.23 -0.75 4.18 3.60 3h4pB1 ILE 195 HB -0.01 0.06 0.06 -0.04 1.89 1.95 3h4pB1 ILE 195 HG12 -0.02 -0.09 -0.07 -0.04 1.49 1.27 3h4pB1 ILE 195 HG13 -0.01 0.17 0.05 -0.04 1.21 1.38 3h4pB1 ILE 195 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.59 3h4pB1 ILE 195 HD13 -0.01 -0.06 -0.22 -0.04 0.88 0.56 3h4pB1 THR 196 H -0.01 0.80 -0.05 -0.55 8.28 8.47 3h4pB1 THR 196 HA -0.01 0.02 0.34 -0.75 4.39 3.99 3h4pB1 THR 196 HB -0.00 0.15 0.07 -0.04 4.32 4.49 3h4pB1 THR 196 HG23 -0.00 -0.02 -0.18 -0.04 1.22 0.98 3h4pB1 ALA 197 H -0.01 0.60 -0.02 -0.55 8.40 8.42 3h4pB1 ALA 197 HA -0.01 -0.02 0.36 -0.75 4.34 3.91 3h4pB1 ALA 197 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.40 3h4pB1 LEU 198 H -0.02 0.79 -0.04 -0.55 8.37 8.56 3h4pB1 LEU 198 HA -0.02 -0.11 0.21 -0.75 4.35 3.67 3h4pB1 LEU 198 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 3h4pB1 LEU 198 HB3 -0.02 0.15 0.01 -0.04 1.64 1.75 3h4pB1 LEU 198 HG -0.02 -0.08 -0.02 -0.04 1.64 1.48 3h4pB1 LEU 198 HD13 -0.02 -0.02 -0.23 -0.04 0.93 0.62 3h4pB1 LEU 198 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.60 3h4pB1 THR 199 H -0.01 0.57 -0.42 -0.55 8.28 7.86 3h4pB1 THR 199 HA -0.01 0.01 0.40 -0.75 4.39 4.03 3h4pB1 THR 199 HB -0.01 0.17 0.13 -0.04 4.32 4.58 3h4pB1 THR 199 HG23 -0.01 -0.05 -0.04 -0.04 1.22 1.08 3h4pB1 LYS 200 H -0.01 0.59 0.00 -0.55 8.42 8.45 3h4pB1 LYS 200 HA -0.01 -0.04 0.25 -0.75 4.32 3.77 3h4pB1 LYS 200 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.94 3h4pB1 LYS 200 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 3h4pB1 LYS 200 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 3h4pB1 LYS 200 HG3 -0.01 -0.02 0.02 -0.04 1.46 1.41 3h4pB1 LYS 200 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.60 3h4pB1 LYS 200 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 3h4pB1 LYS 200 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3h4pB1 LYS 200 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3h4pB1 ALA 201 H -0.01 0.28 -0.40 -0.55 8.40 7.72 3h4pB1 ALA 201 HA -0.01 0.03 0.47 -0.75 4.34 4.08 3h4pB1 ALA 201 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.39 3h4pB1 ASN 202 H -0.01 0.44 -0.15 -0.55 8.53 8.26 3h4pB1 ASN 202 HA -0.01 0.14 0.94 -0.75 4.76 5.08 3h4pB1 ASN 202 HB2 -0.01 -0.08 -0.03 -0.04 2.88 2.72 3h4pB1 ASN 202 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 3h4pB1 ASN 202 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 3h4pB1 ASN 202 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.62 3h4pB1 GLU 203 H -0.01 0.16 -0.09 -0.55 8.60 8.12 3h4pB1 GLU 203 HA -0.01 0.03 0.52 -0.75 4.29 4.08 3h4pB1 GLU 203 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 3h4pB1 GLU 203 HB3 -0.00 -0.04 0.12 -0.04 1.99 2.03 3h4pB1 GLU 203 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 3h4pB1 GLU 203 HG3 -0.00 -0.04 0.01 -0.04 2.34 2.27 3h4pB1 ASP 204 H -0.01 0.11 0.19 -0.55 8.40 8.15 3h4pB1 ASP 204 HA -0.01 -0.07 0.37 -0.75 4.63 4.16 3h4pB1 ASP 204 HB2 -0.00 0.36 0.30 -0.04 2.71 3.33 3h4pB1 ASP 204 HB3 -0.00 -0.08 0.04 -0.04 2.70 2.62 3h4pB1 ILE 205 H -0.01 0.16 0.12 -0.55 8.25 7.96 3h4pB1 ILE 205 HA -0.01 0.19 0.94 -0.75 4.18 4.55 3h4pB1 ILE 205 HB -0.01 -0.04 -0.01 -0.04 1.89 1.79 3h4pB1 ILE 205 HG12 -0.01 0.16 -0.14 -0.04 1.49 1.47 3h4pB1 ILE 205 HG13 -0.01 -0.23 0.03 -0.04 1.21 0.97 3h4pB1 ILE 205 HG23 -0.01 -0.00 -0.03 -0.04 0.93 0.85 3h4pB1 ILE 205 HD13 -0.01 -0.02 -0.02 -0.04 0.88 0.79 3h4pB1 LYS 206 H -0.01 0.18 0.12 -0.55 8.42 8.16 3h4pB1 LYS 206 HA -0.01 0.12 0.44 -0.75 4.32 4.12 3h4pB1 LYS 206 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 3h4pB1 LYS 206 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 3h4pB1 LYS 206 HG2 -0.00 0.00 0.04 -0.04 1.46 1.46 3h4pB1 LYS 206 HG3 -0.00 0.05 0.04 -0.04 1.46 1.51 3h4pB1 LYS 206 HD2 -0.00 0.16 0.04 -0.04 1.69 1.84 3h4pB1 LYS 206 HD3 -0.00 -0.08 -0.02 -0.04 1.68 1.54 3h4pB1 LYS 206 HE2 -0.00 -0.05 0.00 -0.04 2.99 2.89 3h4pB1 LYS 206 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 3h4pB1 PRO 207 HA -0.01 0.18 0.60 -0.51 4.44 4.70 3h4pB1 PRO 207 HB2 -0.01 -0.05 0.30 -0.04 2.28 2.48 3h4pB1 PRO 207 HB3 -0.01 -0.03 0.12 -0.04 2.02 2.06 3h4pB1 PRO 207 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 3h4pB1 PRO 207 HG3 -0.01 0.15 0.07 -0.04 2.03 2.20 3h4pB1 PRO 207 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 3h4pB1 PRO 207 HD3 -0.01 0.18 0.22 -0.04 3.65 4.01 3h4pB1 GLU 208 H -0.01 -0.07 -0.19 -0.55 8.60 7.78 3h4pB1 GLU 208 HA -0.01 0.08 0.36 -0.75 4.29 3.97 3h4pB1 GLU 208 HB2 -0.01 0.01 0.11 -0.04 2.09 2.16 3h4pB1 GLU 208 HB3 -0.01 0.00 0.33 -0.04 1.99 2.28 3h4pB1 GLU 208 HG2 -0.00 0.00 -0.08 -0.04 2.34 2.21 3h4pB1 GLU 208 HG3 -0.01 0.04 -0.89 -0.04 2.34 1.44 3h4pB1 ASN 209 H -0.01 -0.07 -0.09 -0.55 8.53 7.81 3h4pB1 ASN 209 HA -0.01 0.08 0.60 -0.75 4.76 4.68 3h4pB1 ASN 209 HB2 -0.01 -0.16 0.17 -0.04 2.88 2.84 3h4pB1 ASN 209 HB3 -0.01 0.12 0.08 -0.04 2.79 2.94 3h4pB1 ASN 209 HD21 -0.01 -0.13 0.09 -0.04 7.03 6.95 3h4pB1 ASN 209 HD22 -0.01 -0.02 0.15 -0.04 7.74 7.82 3h4pB1 VAL 210 H -0.01 -0.09 -0.48 -0.55 8.24 7.11 3h4pB1 VAL 210 HA -0.02 0.45 1.15 -0.75 4.13 4.95 3h4pB1 VAL 210 HB -0.02 -0.02 -0.11 -0.04 2.12 1.92 3h4pB1 VAL 210 HG13 -0.02 0.03 -0.21 -0.04 0.97 0.74 3h4pB1 VAL 210 HG23 -0.02 -0.03 -0.06 -0.04 0.95 0.80 3h4pB1 ASP 211 H -0.03 0.21 0.32 -0.55 8.40 8.35 3h4pB1 ASP 211 HA -0.02 0.22 1.05 -0.75 4.63 5.12 3h4pB1 ASP 211 HB2 -0.04 0.04 0.01 -0.04 2.71 2.68 3h4pB1 ASP 211 HB3 -0.04 -0.05 -0.04 -0.04 2.70 2.53 3h4pB1 VAL 212 H -0.03 0.24 0.20 -0.55 8.24 8.10 3h4pB1 VAL 212 HA -0.04 0.33 1.03 -0.75 4.13 4.70 3h4pB1 VAL 212 HB -0.05 -0.11 0.13 -0.04 2.12 2.05 3h4pB1 VAL 212 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 3h4pB1 VAL 212 HG23 -0.03 0.02 -0.18 -0.04 0.95 0.72 3h4pB1 CYS 213 H -0.05 0.60 0.26 -0.55 8.50 8.77 3h4pB1 CYS 213 HA -0.24 0.28 1.07 -0.75 4.58 4.93 3h4pB1 CYS 213 HB2 0.05 -0.06 0.02 -0.04 2.97 2.94 3h4pB1 CYS 213 HB3 -0.02 0.03 -0.04 -0.04 2.97 2.90 3h4pB1 ILE 214 H -0.37 0.65 0.20 -0.55 8.25 8.19 3h4pB1 ILE 214 HA -0.09 0.21 1.02 -0.75 4.18 4.57 3h4pB1 ILE 214 HB -0.14 -0.02 0.01 -0.04 1.89 1.71 3h4pB1 ILE 214 HG12 -0.07 0.00 -0.20 -0.04 1.49 1.19 3h4pB1 ILE 214 HG13 -0.07 0.05 -0.30 -0.04 1.21 0.84 3h4pB1 ILE 214 HG23 -0.05 -0.02 -0.29 -0.04 0.93 0.52 3h4pB1 ILE 214 HD13 -0.12 -0.05 -0.38 -0.04 0.88 0.29 3h4pB1 ILE 215 H -0.02 0.69 0.24 -0.55 8.25 8.61 3h4pB1 ILE 215 HA 0.02 0.44 1.11 -0.75 4.18 5.00 3h4pB1 ILE 215 HB 0.07 0.04 0.07 -0.04 1.89 2.03 3h4pB1 ILE 215 HG12 0.28 -0.00 -0.25 -0.04 1.49 1.49 3h4pB1 ILE 215 HG13 0.23 -0.07 -0.33 -0.04 1.21 0.99 3h4pB1 ILE 215 HG23 0.08 0.00 -0.34 -0.04 0.93 0.63 3h4pB1 ILE 215 HD13 0.23 0.03 -0.29 -0.04 0.88 0.81 3h4pB1 THR 216 H -0.01 0.32 0.02 -0.55 8.28 8.06 3h4pB1 THR 216 HA 0.00 0.08 0.79 -0.75 4.39 4.51 3h4pB1 THR 216 HB 0.00 -0.04 0.14 -0.04 4.32 4.38 3h4pB1 THR 216 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 3h4pB1 VAL 217 H 0.01 0.29 0.27 -0.55 8.24 8.27 3h4pB1 VAL 217 HA 0.04 0.03 0.48 -0.75 4.13 3.92 3h4pB1 VAL 217 HB 0.02 -0.02 -0.03 -0.04 2.12 2.05 3h4pB1 VAL 217 HG13 0.01 0.06 -0.34 -0.04 0.97 0.67 3h4pB1 VAL 217 HG23 0.03 0.14 -0.02 -0.04 0.95 1.05 3h4pB1 LYS 218 H 0.01 0.01 -0.58 -0.55 8.42 7.31 3h4pB1 LYS 218 HA 0.01 0.13 0.29 -0.75 4.32 3.99 3h4pB1 LYS 218 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 3h4pB1 LYS 218 HB3 0.01 0.04 0.18 -0.04 1.79 1.97 3h4pB1 LYS 218 HG2 0.00 0.04 0.19 -0.04 1.46 1.66 3h4pB1 LYS 218 HG3 0.00 -0.02 0.11 -0.04 1.46 1.51 3h4pB1 LYS 218 HD2 0.00 0.03 0.04 -0.04 1.69 1.73 3h4pB1 LYS 218 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.56 3h4pB1 LYS 218 HE2 0.00 -0.00 0.24 -0.04 2.99 3.19 3h4pB1 LYS 218 HE3 -0.00 -0.02 0.09 -0.04 2.99 3.02 3h4pB1 ASP 219 H 0.03 0.16 -0.52 -0.55 8.40 7.53 3h4pB1 ASP 219 HA 0.02 0.04 0.33 -0.75 4.63 4.26 3h4pB1 ASP 219 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 3h4pB1 ASP 219 HB3 0.02 0.16 0.37 -0.04 2.70 3.21 3h4pB1 ALA 220 H 0.04 -0.02 -0.04 -0.55 8.40 7.83 3h4pB1 ALA 220 HA 0.07 -0.03 0.34 -0.75 4.34 3.97 3h4pB1 ALA 220 HB3 0.06 0.03 0.16 -0.04 1.41 1.62 3h4pB1 GLN 221 H 0.06 0.25 -0.16 -0.55 8.47 8.08 3h4pB1 GLN 221 HA 0.12 0.34 1.01 -0.75 4.36 5.08 3h4pB1 GLN 221 HB2 0.06 0.14 -0.21 -0.04 2.15 2.10 3h4pB1 GLN 221 HB3 0.05 -0.08 -0.12 -0.04 2.02 1.82 3h4pB1 GLN 221 HG2 0.11 -0.10 0.14 -0.04 2.40 2.51 3h4pB1 GLN 221 HG3 0.06 -0.02 0.00 -0.04 2.39 2.39 3h4pB1 GLN 221 HE21 0.02 -0.13 -0.09 -0.04 6.97 6.72 3h4pB1 GLN 221 HE22 0.07 -0.03 0.03 -0.04 7.69 7.72 3h4pB1 PHE 222 H 0.24 0.22 0.19 -0.55 8.34 8.44 3h4pB1 PHE 222 HA 0.01 0.17 0.70 -0.75 4.62 4.74 3h4pB1 PHE 222 HB2 0.02 -0.02 -0.20 -0.04 3.15 2.91 3h4pB1 PHE 222 HB3 0.02 0.04 0.03 -0.04 3.06 3.11 3h4pB1 PHE 222 HD2 0.01 -0.01 -0.27 -0.04 7.28 6.97 3h4pB1 PHE 222 HE2 0.00 -0.03 -0.20 -0.04 7.38 7.11 3h4pB1 PHE 222 HZ -0.00 -0.01 -0.15 -0.04 7.32 7.12 3h4pB1 LYS 223 H -0.68 0.36 0.26 -0.55 8.42 7.80 3h4pB1 LYS 223 HA -0.21 0.16 0.88 -0.75 4.32 4.39 3h4pB1 LYS 223 HB2 -0.09 0.03 -0.19 -0.04 1.87 1.58 3h4pB1 LYS 223 HB3 -0.17 0.00 0.04 -0.04 1.79 1.63 3h4pB1 LYS 223 HG2 -0.07 -0.02 0.00 -0.04 1.46 1.33 3h4pB1 LYS 223 HG3 -0.11 0.06 0.14 -0.04 1.46 1.50 3h4pB1 LYS 223 HD2 -0.04 -0.05 0.15 -0.04 1.69 1.71 3h4pB1 LYS 223 HD3 -0.03 0.04 0.04 -0.04 1.68 1.69 3h4pB1 LYS 223 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.97 3h4pB1 LYS 223 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 3h4pB1 LYS 224 H -0.13 0.18 0.20 -0.55 8.42 8.11 3h4pB1 LYS 224 HA -0.20 0.27 1.05 -0.75 4.32 4.69 3h4pB1 LYS 224 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 3h4pB1 LYS 224 HB3 -0.04 0.03 -0.06 -0.04 1.79 1.69 3h4pB1 LYS 224 HG2 -0.00 -0.05 -0.19 -0.04 1.46 1.18 3h4pB1 LYS 224 HG3 0.05 0.00 -0.03 -0.04 1.46 1.43 3h4pB1 LYS 224 HD2 -0.08 0.11 0.10 -0.04 1.69 1.78 3h4pB1 LYS 224 HD3 0.11 -0.03 -0.04 -0.04 1.68 1.68 3h4pB1 LYS 224 HE2 0.01 -0.03 0.01 -0.04 2.99 2.94 3h4pB1 LYS 224 HE3 -0.03 0.00 0.10 -0.04 2.99 3.02 3h4pB1 ILE 225 H -0.07 0.44 0.25 -0.55 8.25 8.31 3h4pB1 ILE 225 HA -0.05 0.25 1.06 -0.75 4.18 4.69 3h4pB1 ILE 225 HB -0.05 -0.04 0.07 -0.04 1.89 1.82 3h4pB1 ILE 225 HG12 -0.05 0.07 -0.01 -0.04 1.49 1.46 3h4pB1 ILE 225 HG13 -0.07 -0.05 -0.26 -0.04 1.21 0.79 3h4pB1 ILE 225 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.58 3h4pB1 ILE 225 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 3h4pB1 PRO 226 HA -0.01 0.07 0.44 -0.51 4.44 4.42 3h4pB1 PRO 226 HB2 -0.01 0.13 0.04 -0.04 2.28 2.39 3h4pB1 PRO 226 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 3h4pB1 PRO 226 HG2 -0.02 -0.04 0.05 -0.04 2.03 1.98 3h4pB1 PRO 226 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 3h4pB1 PRO 226 HD2 -0.03 0.10 0.26 -0.04 3.68 3.97 3h4pB1 PRO 226 HD3 -0.03 0.21 0.09 -0.04 3.65 3.88 3h4pB1 VAL 227 H -0.01 0.14 0.21 -0.55 8.24 8.03 3h4pB1 VAL 227 HA -0.01 0.04 0.55 -0.75 4.13 3.96 3h4pB1 VAL 227 HB -0.01 -0.00 0.15 -0.04 2.12 2.22 3h4pB1 VAL 227 HG13 -0.01 0.06 0.13 -0.04 0.97 1.11 3h4pB1 VAL 227 HG23 -0.01 0.01 0.16 -0.04 0.95 1.08 3h4pB1 GLU 228 H -0.01 0.15 0.23 -0.55 8.60 8.42 3h4pB1 GLU 228 HA -0.01 -0.03 0.47 -0.75 4.29 3.97 3h4pB1 GLU 228 HB2 -0.01 0.43 0.52 -0.04 2.09 2.99 3h4pB1 GLU 228 HB3 -0.01 -0.01 0.13 -0.04 1.99 2.06 3h4pB1 GLU 228 HG2 -0.01 -0.05 -0.31 -0.04 2.34 1.94 3h4pB1 GLU 228 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 3h4pB1 GLU 229 H -0.01 0.43 -0.57 -0.55 8.60 7.90 3h4pB1 GLU 229 HA -0.01 0.12 0.55 -0.75 4.29 4.19 3h4pB1 GLU 229 HB2 -0.02 0.13 -0.06 -0.04 2.09 2.10 3h4pB1 GLU 229 HB3 -0.02 -0.00 -0.05 -0.04 1.99 1.88 3h4pB1 GLU 229 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 3h4pB1 GLU 229 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 3h4pB1 ILE 230 H -0.02 0.24 -0.05 -0.55 8.25 7.88 3h4pB1 ILE 230 HA -0.02 0.14 0.37 -0.75 4.18 3.92 3h4pB1 ILE 230 HB -0.01 -0.31 0.10 -0.04 1.89 1.63 3h4pB1 ILE 230 HG12 -0.02 0.03 -0.12 -0.04 1.49 1.33 3h4pB1 ILE 230 HG13 -0.02 0.18 -0.07 -0.04 1.21 1.26 3h4pB1 ILE 230 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 3h4pB1 ILE 230 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.77 3h4pB1 LYS 231 H -0.01 -0.16 -0.17 -0.55 8.42 7.53 3h4pB1 LYS 231 HA -0.01 0.14 0.43 -0.75 4.32 4.13 3h4pB1 LYS 231 HB2 -0.01 -0.01 0.19 -0.04 1.87 2.01 3h4pB1 LYS 231 HB3 -0.01 0.05 0.20 -0.04 1.79 1.99 3h4pB1 LYS 231 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 3h4pB1 LYS 231 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 3h4pB1 LYS 231 HD2 -0.01 0.01 0.05 -0.04 1.69 1.70 3h4pB1 LYS 231 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 3h4pB1 LYS 231 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.90 3h4pB1 LYS 231 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 3h4pB1 LYS 232 H -0.01 0.93 -0.02 -0.55 8.42 8.76 3h4pB1 LYS 232 HA -0.01 0.02 0.39 -0.75 4.32 3.97 3h4pB1 LYS 232 HB2 -0.01 0.10 0.17 -0.04 1.87 2.08 3h4pB1 LYS 232 HB3 -0.01 -0.04 0.22 -0.04 1.79 1.92 3h4pB1 LYS 232 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.44 3h4pB1 LYS 232 HG3 -0.01 -0.02 0.09 -0.04 1.46 1.48 3h4pB1 LYS 232 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 3h4pB1 LYS 232 HD3 -0.01 -0.02 0.03 -0.04 1.68 1.64 3h4pB1 LYS 232 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 3h4pB1 LYS 232 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.93 3h4pB1 LEU 233 H -0.01 0.03 -1.08 -0.55 8.37 6.76 3h4pB1 LEU 233 HA -0.01 0.07 0.54 -0.75 4.35 4.20 3h4pB1 LEU 233 HB2 -0.01 0.14 -0.07 -0.04 1.64 1.65 3h4pB1 LEU 233 HB3 -0.01 -0.08 0.02 -0.04 1.64 1.54 3h4pB1 LEU 233 HG -0.01 0.06 -0.49 -0.04 1.64 1.16 3h4pB1 LEU 233 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.76 3h4pB1 LEU 233 HD23 -0.01 -0.03 0.06 -0.04 0.89 0.88 3h4pB1 ILE 234 H -0.01 0.20 0.07 -0.55 8.25 7.97 3h4pB1 ILE 234 HA -0.01 0.14 0.53 -0.75 4.18 4.08 3h4pB1 ILE 234 HB -0.01 0.10 0.13 -0.04 1.89 2.07 3h4pB1 ILE 234 HG12 -0.01 -0.04 0.15 -0.04 1.49 1.55 3h4pB1 ILE 234 HG13 -0.01 0.03 0.03 -0.04 1.21 1.22 3h4pB1 ILE 234 HG23 -0.01 0.10 -0.01 -0.04 0.93 0.97 3h4pB1 ILE 234 HD13 -0.01 -0.04 -0.00 -0.04 0.88 0.79 3h4pB1 GLU 235 H -0.01 -0.03 -0.61 -0.55 8.60 7.41 3h4pB1 GLU 235 HA -0.01 0.15 0.73 -0.75 4.29 4.41 3h4pB1 GLU 235 HB2 -0.01 0.02 -0.09 -0.04 2.09 1.97 3h4pB1 GLU 235 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.95 3h4pB1 GLU 235 HG2 -0.01 0.18 0.14 -0.04 2.34 2.60 3h4pB1 GLU 235 HG3 -0.01 -0.04 -0.06 -0.04 2.34 2.20 3h4pB1 LYS 236 H -0.01 0.15 -0.24 -0.55 8.42 7.77 3h4pB1 LYS 236 HA -0.01 0.01 0.49 -0.75 4.32 4.06 3h4pB1 LYS 236 HB2 -0.01 0.12 0.19 -0.04 1.87 2.13 3h4pB1 LYS 236 HB3 -0.01 0.00 0.09 -0.04 1.79 1.84 3h4pB1 LYS 236 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 3h4pB1 LYS 236 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 3h4pB1 LYS 236 HD2 -0.01 -0.00 0.06 -0.04 1.69 1.70 3h4pB1 LYS 236 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 3h4pB1 LYS 236 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3h4pB1 LYS 236 HE3 -0.01 0.07 0.06 -0.04 2.99 3.08 3h4pB1 VAL 237 H -0.01 0.24 0.12 -0.55 8.24 8.04 3h4pB1 VAL 237 HA -0.01 0.19 0.70 -0.75 4.13 4.26 3h4pB1 VAL 237 HB -0.01 0.14 -0.35 -0.04 2.12 1.86 3h4pB1 VAL 237 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 3h4pB1 VAL 237 HG23 -0.01 0.01 -0.37 -0.04 0.95 0.54 3h4pB1 LYS 238 H -0.01 0.37 0.22 -0.55 8.42 8.45 3h4pB1 LYS 238 HA -0.00 0.14 0.57 -0.75 4.32 4.28 3h4pB1 LYS 238 HB2 -0.00 0.03 0.14 -0.04 1.87 2.00 3h4pB1 LYS 238 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 3h4pB1 LYS 238 HG2 -0.00 0.00 0.07 -0.04 1.46 1.49 3h4pB1 LYS 238 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 3h4pB1 LYS 238 HD2 -0.01 -0.20 0.01 -0.04 1.69 1.45 3h4pB1 LYS 238 HD3 -0.01 0.06 0.17 -0.04 1.68 1.87 3h4pB1 LYS 238 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.94 3h4pB1 LYS 238 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 3h4pB1 LYS 239 H -0.00 0.01 -0.37 -0.55 8.42 7.50 3h4pB1 LYS 239 HA -0.00 0.19 0.63 -0.75 4.32 4.39 3h4pB1 LYS 239 HB2 -0.00 0.05 0.11 -0.04 1.87 1.98 3h4pB1 LYS 239 HB3 -0.00 0.00 0.01 -0.04 1.79 1.76 3h4pB1 LYS 239 HG2 -0.00 -0.11 -0.04 -0.04 1.46 1.26 3h4pB1 LYS 239 HG3 -0.00 0.10 -0.38 -0.04 1.46 1.13 3h4pB1 LYS 239 HD2 -0.00 0.05 -0.09 -0.04 1.69 1.60 3h4pB1 LYS 239 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.60 3h4pB1 LYS 239 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.87 3h4pB1 LYS 239 HE3 -0.01 0.08 -0.10 -0.04 2.99 2.92 3h4pB1 LYS 240 H -0.00 0.19 -0.63 -0.55 8.42 7.42 3h4pB1 LYS 240 HA -0.00 0.19 0.82 -0.75 4.32 4.58 3h4pB1 LYS 240 HB2 -0.00 0.16 -0.01 -0.04 1.87 1.97 3h4pB1 LYS 240 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 3h4pB1 LYS 240 HG2 -0.00 -0.25 -0.28 -0.04 1.46 0.89 3h4pB1 LYS 240 HG3 -0.00 0.08 -0.05 -0.04 1.46 1.44 3h4pB1 LYS 240 HD2 -0.00 0.01 -0.14 -0.04 1.69 1.51 3h4pB1 LYS 240 HD3 -0.00 0.20 -1.02 -0.04 1.68 0.81 3h4pB1 LYS 240 HE2 -0.01 -0.21 -0.56 -0.04 2.99 2.17 3h4pB1 LYS 240 HE3 -0.00 0.11 -0.18 -0.04 2.99 2.88 3h4pB1 LEU 241 H -0.00 0.06 -0.16 -0.55 8.37 7.72 3h4pB1 LEU 241 HA -0.00 0.21 0.73 -0.75 4.35 4.53 3h4pB1 LEU 241 HB2 -0.00 0.03 0.21 -0.04 1.64 1.83 3h4pB1 LEU 241 HB3 -0.00 -0.01 0.19 -0.04 1.64 1.77 3h4pB1 LEU 241 HG -0.00 0.03 -0.05 -0.04 1.64 1.58 3h4pB1 LEU 241 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 3h4pB1 LEU 241 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.84 3h4pB1 ASN 242 H -0.00 0.38 -0.51 -0.55 8.53 7.85 3h4pB1 ASN 242 HA -0.00 0.13 0.83 -0.75 4.76 4.96 3h4pB1 ASN 242 HB2 -0.00 0.02 -0.05 -0.04 2.88 2.80 3h4pB1 ASN 242 HB3 -0.00 0.02 -0.04 -0.04 2.79 2.72 3h4pB1 ASN 242 HD21 -0.00 0.22 -0.16 -0.04 7.03 7.05 3h4pB1 ASN 242 HD22 -0.00 0.21 -0.41 -0.04 7.74 7.50 3h4pB1 GLU 243 H -0.00 0.18 0.04 -0.55 8.60 8.27 3h4pB1 GLU 243 HA -0.00 0.02 0.28 -0.75 4.29 3.83 3h4pB1 GLU 243 HB2 -0.00 -0.02 0.14 -0.04 2.09 2.17 3h4pB1 GLU 243 HB3 -0.00 -0.05 -0.09 -0.04 1.99 1.81 3h4pB1 GLU 243 HG2 -0.00 0.13 -0.33 -0.04 2.34 2.10 3h4pB1 GLU 243 HG3 -0.00 0.02 -0.11 -0.04 2.34 2.21 3h4pB1 GLU 244 H -0.00 -0.01 -0.97 -0.55 8.60 7.07 3h4pB1 GLU 244 HA -0.00 0.23 0.71 -0.75 4.29 4.47 3h4pB1 GLU 244 HB2 -0.00 0.08 0.03 -0.04 2.09 2.16 3h4pB1 GLU 244 HB3 -0.00 -0.01 0.05 -0.04 1.99 1.99 3h4pB1 GLU 244 HG2 -0.00 -0.04 -0.06 -0.04 2.34 2.19 3h4pB1 GLU 244 HG3 -0.00 0.43 -0.13 -0.04 2.34 2.59