============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 4 1.000 -36.982 43.071 55.840 -99.200 -91.000 TRP 6 1.040 -32.152 45.934 52.278 -99.200 -91.000 TRP6 6 1.020 -34.063 47.216 51.738 -99.200 -91.000 TYR 11 0.840 -24.851 50.227 43.225 -99.200 -91.000 TYR 12 0.840 -16.398 49.919 39.296 -99.200 -91.000 TYR 22 0.840 -12.466 46.608 53.190 -99.200 -91.000 HIS 23 0.900 -12.499 42.711 56.104 -99.200 -91.000 TYR 26 0.840 -19.494 40.563 51.844 -99.200 -91.000 PHE 29 1.000 -23.303 45.412 50.985 -99.200 -91.000 TYR 30 0.840 -24.353 40.305 57.531 -99.200 -91.000 HIS 40 0.900 -41.778 43.369 57.033 -99.200 -91.000 HIS 41 0.900 -41.052 42.602 61.888 -99.200 -91.000 HIS 42 0.900 -45.908 47.680 61.490 -99.200 -91.000 PHE 43 1.000 -41.300 49.270 66.907 -99.200 -91.000 PHE 55 1.000 -32.794 48.867 69.060 -99.200 -91.000 TYR 64 0.840 -16.397 37.962 56.336 -99.200 -91.000 TYR 65 0.840 -19.638 30.169 55.647 -99.200 -91.000 PHE 90 1.000 -31.559 42.713 64.993 -99.200 -91.000 PHE 130 1.000 -39.575 42.648 66.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s5uG1 THR 3 HA 0.12 -0.06 0.20 -0.75 4.39 3.90 1s5uG1 THR 3 HB 0.08 -0.11 0.05 -0.04 4.32 4.29 1s5uG1 THR 3 HG23 0.20 0.03 0.09 -0.04 1.22 1.50 1s5uG1 THR 4 H 0.20 0.06 0.11 -0.55 8.28 8.11 1s5uG1 THR 4 HA 0.11 0.03 0.50 -0.75 4.39 4.27 1s5uG1 THR 4 HB 0.23 -0.00 0.06 -0.04 4.32 4.57 1s5uG1 THR 4 HG23 0.12 0.03 -0.05 -0.04 1.22 1.28 1s5uG1 LEU 5 H 0.10 0.05 0.16 -0.55 8.37 8.13 1s5uG1 LEU 5 HA 0.14 0.19 0.54 -0.75 4.35 4.46 1s5uG1 LEU 5 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 1s5uG1 LEU 5 HB3 0.06 -0.06 0.11 -0.04 1.64 1.71 1s5uG1 LEU 5 HG 0.07 -0.00 -0.25 -0.04 1.64 1.42 1s5uG1 LEU 5 HD13 0.10 0.05 -0.18 -0.04 0.93 0.85 1s5uG1 LEU 5 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 1s5uG1 PHE 6 H 0.28 0.74 0.42 -0.55 8.34 9.23 1s5uG1 PHE 6 HA 0.01 0.10 0.81 -0.75 4.62 4.78 1s5uG1 PHE 6 HB2 0.14 0.06 0.07 -0.04 3.15 3.38 1s5uG1 PHE 6 HB3 0.12 -0.01 0.18 -0.04 3.06 3.32 1s5uG1 PHE 6 HD2 -0.20 -0.02 -0.10 -0.04 7.28 6.91 1s5uG1 PHE 6 HE2 -0.15 -0.06 -0.11 -0.04 7.38 7.02 1s5uG1 PHE 6 HZ 0.13 -0.06 -0.11 -0.04 7.32 7.24 1s5uG1 ARG 7 H -0.58 0.19 0.19 -0.55 8.46 7.71 1s5uG1 ARG 7 HA -0.10 0.31 1.04 -0.75 4.34 4.84 1s5uG1 ARG 7 HB2 -0.21 -0.01 0.09 -0.04 1.90 1.72 1s5uG1 ARG 7 HB3 -0.13 -0.03 -0.06 -0.04 1.80 1.55 1s5uG1 ARG 7 HG2 -0.04 -0.00 -0.16 -0.04 1.67 1.43 1s5uG1 ARG 7 HG3 -0.07 0.02 -0.29 -0.04 1.67 1.29 1s5uG1 ARG 7 HD2 -0.08 -0.00 -0.02 -0.04 3.22 3.08 1s5uG1 ARG 7 HD3 -0.06 -0.02 -0.07 -0.04 3.22 3.02 1s5uG1 TRP 8 H 0.06 0.67 0.32 -0.55 7.97 8.46 1s5uG1 TRP 8 HA -0.20 0.22 0.93 -0.75 4.62 4.81 1s5uG1 TRP 8 HB2 0.13 0.03 -0.13 -0.04 3.23 3.22 1s5uG1 TRP 8 HB3 0.03 -0.07 0.11 -0.04 3.23 3.26 1s5uG1 TRP 8 HD1 0.00 -0.09 -0.20 -0.04 7.22 6.88 1s5uG1 TRP 8 HE1 0.01 -0.08 -0.08 -0.04 10.20 10.00 1s5uG1 TRP 8 HE3 0.06 0.10 0.08 -0.04 7.59 7.79 1s5uG1 TRP 8 HZ2 0.04 -0.06 -0.00 -0.04 7.44 7.38 1s5uG1 TRP 8 HZ3 0.11 -0.00 0.03 -0.04 7.13 7.23 1s5uG1 TRP 8 HH2 0.06 -0.04 0.01 -0.04 7.19 7.18 1s5uG1 PRO 9 HA -0.31 0.30 0.79 -0.51 4.44 4.70 1s5uG1 PRO 9 HB2 -0.36 -0.01 -0.01 -0.04 2.28 1.86 1s5uG1 PRO 9 HB3 -0.30 0.02 0.06 -0.04 2.02 1.76 1s5uG1 PRO 9 HG2 -0.88 -0.01 0.12 -0.04 2.03 1.22 1s5uG1 PRO 9 HG3 -0.47 0.04 0.07 -0.04 2.03 1.63 1s5uG1 PRO 9 HD2 -1.35 0.09 0.24 -0.04 3.68 2.62 1s5uG1 PRO 9 HD3 -0.42 0.18 0.11 -0.04 3.65 3.48 1s5uG1 VAL 10 H -0.28 0.58 0.21 -0.55 8.24 8.20 1s5uG1 VAL 10 HA -0.33 0.16 0.85 -0.75 4.13 4.05 1s5uG1 VAL 10 HB -0.44 -0.08 -0.04 -0.04 2.12 1.52 1s5uG1 VAL 10 HG13 -1.02 -0.01 -0.21 -0.04 0.97 -0.30 1s5uG1 VAL 10 HG23 -0.12 0.02 -0.30 -0.04 0.95 0.51 1s5uG1 ARG 11 H -0.21 0.17 0.12 -0.55 8.46 7.99 1s5uG1 ARG 11 HA -0.27 0.24 0.85 -0.75 4.34 4.40 1s5uG1 ARG 11 HB2 -0.22 0.01 0.04 -0.04 1.90 1.69 1s5uG1 ARG 11 HB3 -0.31 -0.04 0.07 -0.04 1.80 1.48 1s5uG1 ARG 11 HG2 -0.57 -0.04 -0.09 -0.04 1.67 0.93 1s5uG1 ARG 11 HG3 -0.87 0.04 -0.33 -0.04 1.67 0.47 1s5uG1 ARG 11 HD2 -0.27 0.01 -0.06 -0.04 3.22 2.86 1s5uG1 ARG 11 HD3 -0.25 0.11 -0.18 -0.04 3.22 2.87 1s5uG1 VAL 12 H -0.27 0.59 0.18 -0.55 8.24 8.19 1s5uG1 VAL 12 HA -0.06 0.08 0.64 -0.75 4.13 4.04 1s5uG1 VAL 12 HB -0.12 -0.02 0.16 -0.04 2.12 2.09 1s5uG1 VAL 12 HG13 -0.00 -0.04 -0.40 -0.04 0.97 0.49 1s5uG1 VAL 12 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1s5uG1 TYR 13 H 0.12 0.16 0.16 -0.55 8.29 8.18 1s5uG1 TYR 13 HA -0.06 0.23 0.86 -0.75 4.56 4.83 1s5uG1 TYR 13 HB2 0.05 -0.01 0.05 -0.04 3.06 3.11 1s5uG1 TYR 13 HB3 0.05 -0.06 0.14 -0.04 2.98 3.06 1s5uG1 TYR 13 HD2 0.01 -0.00 -0.00 -0.04 7.15 7.11 1s5uG1 TYR 13 HE2 -0.02 0.02 -0.03 -0.04 6.85 6.78 1s5uG1 TYR 14 H 0.21 0.22 0.15 -0.55 8.29 8.32 1s5uG1 TYR 14 HA 0.05 0.07 0.36 -0.75 4.56 4.29 1s5uG1 TYR 14 HB2 0.06 -0.02 0.15 -0.04 3.06 3.21 1s5uG1 TYR 14 HB3 0.03 0.09 -0.06 -0.04 2.98 3.00 1s5uG1 TYR 14 HD2 0.04 -0.00 0.03 -0.04 7.15 7.18 1s5uG1 TYR 14 HE2 0.02 0.03 -0.01 -0.04 6.85 6.85 1s5uG1 GLU 15 H 0.20 0.05 -0.22 -0.55 8.60 8.08 1s5uG1 GLU 15 HA 0.08 0.11 0.35 -0.75 4.29 4.07 1s5uG1 GLU 15 HB2 0.06 0.06 0.06 -0.04 2.09 2.22 1s5uG1 GLU 15 HB3 0.08 -0.01 0.07 -0.04 1.99 2.09 1s5uG1 GLU 15 HG2 0.20 -0.20 -0.08 -0.04 2.34 2.22 1s5uG1 GLU 15 HG3 0.14 0.06 -0.27 -0.04 2.34 2.23 1s5uG1 ASP 16 H 0.14 0.34 -0.48 -0.55 8.40 7.85 1s5uG1 ASP 16 HA 0.03 0.13 0.66 -0.75 4.63 4.69 1s5uG1 ASP 16 HB2 0.12 0.07 0.01 -0.04 2.71 2.87 1s5uG1 ASP 16 HB3 0.05 -0.06 0.04 -0.04 2.70 2.69 1s5uG1 THR 17 H 0.07 0.33 -0.13 -0.55 8.28 8.01 1s5uG1 THR 17 HA 0.03 0.07 0.63 -0.75 4.39 4.36 1s5uG1 THR 17 HB 0.05 0.03 -0.05 -0.04 4.32 4.31 1s5uG1 THR 17 HG23 -0.01 -0.00 -0.25 -0.04 1.22 0.91 1s5uG1 ASP 18 H 0.05 0.47 0.28 -0.55 8.40 8.66 1s5uG1 ASP 18 HA -0.01 0.27 0.79 -0.75 4.63 4.93 1s5uG1 ASP 18 HB2 -0.01 -0.05 0.20 -0.04 2.71 2.81 1s5uG1 ASP 18 HB3 0.00 0.06 0.00 -0.04 2.70 2.73 1s5uG1 ALA 19 H 0.00 0.20 0.15 -0.55 8.40 8.21 1s5uG1 ALA 19 HA 0.03 0.12 0.37 -0.75 4.34 4.10 1s5uG1 ALA 19 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1s5uG1 GLY 20 H 0.04 -0.01 -0.48 -0.55 8.43 7.43 1s5uG1 GLY 20 HA2 0.03 0.15 0.48 -0.51 4.01 4.15 1s5uG1 GLY 20 HA3 0.04 -0.01 0.26 -0.51 4.01 3.79 1s5uG1 GLY 21 H 0.04 0.50 -0.26 -0.55 8.43 8.16 1s5uG1 GLY 21 HA2 0.04 0.01 0.29 -0.51 4.01 3.84 1s5uG1 GLY 21 HA3 0.03 0.15 0.57 -0.51 4.01 4.24 1s5uG1 VAL 22 H 0.05 0.01 -0.15 -0.55 8.24 7.59 1s5uG1 VAL 22 HA 0.04 0.25 0.96 -0.75 4.13 4.62 1s5uG1 VAL 22 HB 0.08 -0.04 0.17 -0.04 2.12 2.29 1s5uG1 VAL 22 HG13 0.05 0.03 -0.25 -0.04 0.97 0.76 1s5uG1 VAL 22 HG23 0.06 -0.00 -0.22 -0.04 0.95 0.75 1s5uG1 VAL 23 H 0.05 0.40 0.19 -0.55 8.24 8.34 1s5uG1 VAL 23 HA -0.04 0.12 0.43 -0.75 4.13 3.89 1s5uG1 VAL 23 HB -0.18 -0.07 0.07 -0.04 2.12 1.89 1s5uG1 VAL 23 HG13 -0.77 0.05 -0.19 -0.04 0.97 0.03 1s5uG1 VAL 23 HG23 0.01 0.02 -0.25 -0.04 0.95 0.68 1s5uG1 TYR 24 H 0.03 0.68 0.36 -0.55 8.29 8.81 1s5uG1 TYR 24 HA -0.02 0.02 0.44 -0.75 4.56 4.25 1s5uG1 TYR 24 HB2 -0.07 0.10 -0.03 -0.04 3.06 3.03 1s5uG1 TYR 24 HB3 -0.15 0.03 0.13 -0.04 2.98 2.95 1s5uG1 TYR 24 HD2 -0.07 0.01 0.00 -0.04 7.15 7.05 1s5uG1 TYR 24 HE2 -0.05 0.06 0.00 -0.04 6.85 6.82 1s5uG1 HIS 25 H -0.19 0.18 0.17 -0.55 8.41 8.03 1s5uG1 HIS 25 HA 0.04 0.11 0.24 -0.75 4.63 4.26 1s5uG1 HIS 25 HB2 -0.60 0.04 0.06 -0.04 3.26 2.72 1s5uG1 HIS 25 HB3 -0.47 0.06 0.13 -0.04 3.20 2.88 1s5uG1 HIS 25 HD2 -0.12 0.02 -0.11 -0.04 6.97 6.72 1s5uG1 HIS 25 HE1 -0.16 0.03 0.02 -0.04 7.75 7.59 1s5uG1 ALA 26 H -1.47 0.10 -0.24 -0.55 8.40 6.24 1s5uG1 ALA 26 HA -0.25 0.10 0.45 -0.75 4.34 3.89 1s5uG1 ALA 26 HB3 -0.25 0.03 0.03 -0.04 1.41 1.18 1s5uG1 SER 27 H -0.27 0.43 -0.31 -0.55 8.46 7.77 1s5uG1 SER 27 HA -0.26 0.06 0.46 -0.75 4.49 4.00 1s5uG1 SER 27 HB2 -0.48 0.23 0.14 -0.04 3.95 3.80 1s5uG1 SER 27 HB3 -0.66 -0.07 0.03 -0.04 3.93 3.19 1s5uG1 TYR 28 H -0.29 0.34 -0.27 -0.55 8.29 7.52 1s5uG1 TYR 28 HA -0.43 0.03 0.32 -0.75 4.56 3.72 1s5uG1 TYR 28 HB2 0.14 0.19 0.03 -0.04 3.06 3.38 1s5uG1 TYR 28 HB3 0.01 -0.02 -0.11 -0.04 2.98 2.81 1s5uG1 TYR 28 HD2 0.16 0.00 -0.06 -0.04 7.15 7.21 1s5uG1 TYR 28 HE2 0.11 0.02 -0.12 -0.04 6.85 6.82 1s5uG1 VAL 29 H 0.07 0.26 -0.36 -0.55 8.24 7.66 1s5uG1 VAL 29 HA 0.32 0.03 0.32 -0.75 4.13 4.04 1s5uG1 VAL 29 HB 0.02 0.20 0.11 -0.04 2.12 2.41 1s5uG1 VAL 29 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 1s5uG1 VAL 29 HG23 0.13 0.02 -0.01 -0.04 0.95 1.05 1s5uG1 ALA 30 H -0.07 0.36 -0.31 -0.55 8.40 7.84 1s5uG1 ALA 30 HA 0.07 0.03 0.42 -0.75 4.34 4.11 1s5uG1 ALA 30 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 1s5uG1 PHE 31 H -0.07 0.47 -0.16 -0.55 8.34 8.03 1s5uG1 PHE 31 HA 0.09 0.00 0.34 -0.75 4.62 4.30 1s5uG1 PHE 31 HB2 -0.07 0.14 0.09 -0.04 3.15 3.27 1s5uG1 PHE 31 HB3 0.01 -0.03 -0.07 -0.04 3.06 2.93 1s5uG1 PHE 31 HD2 0.08 -0.04 -0.10 -0.04 7.28 7.18 1s5uG1 PHE 31 HE2 -0.02 -0.04 -0.11 -0.04 7.38 7.17 1s5uG1 PHE 31 HZ -0.03 -0.09 -0.09 -0.04 7.32 7.06 1s5uG1 TYR 32 H 0.19 0.57 -0.28 -0.55 8.29 8.21 1s5uG1 TYR 32 HA 0.12 0.01 0.33 -0.75 4.56 4.26 1s5uG1 TYR 32 HB2 0.05 0.17 0.08 -0.04 3.06 3.32 1s5uG1 TYR 32 HB3 0.01 -0.04 -0.10 -0.04 2.98 2.80 1s5uG1 TYR 32 HD2 0.07 -0.00 -0.17 -0.04 7.15 7.00 1s5uG1 TYR 32 HE2 -0.01 -0.04 -0.31 -0.04 6.85 6.45 1s5uG1 GLU 33 H 0.15 0.42 -0.29 -0.55 8.60 8.33 1s5uG1 GLU 33 HA -0.04 0.00 0.37 -0.75 4.29 3.87 1s5uG1 GLU 33 HB2 0.04 0.04 0.10 -0.04 2.09 2.23 1s5uG1 GLU 33 HB3 0.06 0.13 0.12 -0.04 1.99 2.26 1s5uG1 GLU 33 HG2 -0.03 -0.03 0.01 -0.04 2.34 2.25 1s5uG1 GLU 33 HG3 0.01 -0.00 -0.02 -0.04 2.34 2.29 1s5uG1 ARG 34 H 0.11 0.53 -0.14 -0.55 8.46 8.41 1s5uG1 ARG 34 HA -0.05 -0.00 0.39 -0.75 4.34 3.92 1s5uG1 ARG 34 HB2 0.17 0.14 0.10 -0.04 1.90 2.28 1s5uG1 ARG 34 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 1s5uG1 ARG 34 HG2 0.11 -0.05 0.01 -0.04 1.67 1.70 1s5uG1 ARG 34 HG3 0.19 0.23 0.02 -0.04 1.67 2.07 1s5uG1 ARG 34 HD2 0.29 0.01 -0.02 -0.04 3.22 3.46 1s5uG1 ARG 34 HD3 0.25 -0.02 -0.02 -0.04 3.22 3.40 1s5uG1 ALA 35 H 0.07 0.53 -0.25 -0.55 8.40 8.21 1s5uG1 ALA 35 HA -0.19 0.01 0.36 -0.75 4.34 3.77 1s5uG1 ALA 35 HB3 0.23 0.04 -0.02 -0.04 1.41 1.62 1s5uG1 ARG 36 H -0.08 0.51 -0.19 -0.55 8.46 8.14 1s5uG1 ARG 36 HA -0.18 0.03 0.37 -0.75 4.34 3.81 1s5uG1 ARG 36 HB2 -0.30 0.10 0.11 -0.04 1.90 1.76 1s5uG1 ARG 36 HB3 -0.72 -0.04 -0.05 -0.04 1.80 0.95 1s5uG1 ARG 36 HG2 -0.61 -0.05 -0.06 -0.04 1.67 0.92 1s5uG1 ARG 36 HG3 -0.24 0.24 -0.02 -0.04 1.67 1.61 1s5uG1 ARG 36 HD2 -1.82 -0.01 -0.08 -0.04 3.22 1.27 1s5uG1 ARG 36 HD3 -0.59 -0.04 -0.09 -0.04 3.22 2.45 1s5uG1 THR 37 H -0.15 0.59 -0.17 -0.55 8.28 8.00 1s5uG1 THR 37 HA -0.08 0.02 0.39 -0.75 4.39 3.96 1s5uG1 THR 37 HB -0.15 0.17 0.20 -0.04 4.32 4.50 1s5uG1 THR 37 HG23 -0.09 -0.03 -0.12 -0.04 1.22 0.94 1s5uG1 GLU 38 H -0.35 0.63 -0.13 -0.55 8.60 8.20 1s5uG1 GLU 38 HA -0.31 -0.02 0.47 -0.75 4.29 3.67 1s5uG1 GLU 38 HB2 -0.62 0.09 0.07 -0.04 2.09 1.59 1s5uG1 GLU 38 HB3 -0.43 -0.02 0.01 -0.04 1.99 1.50 1s5uG1 GLU 38 HG2 -0.97 0.15 0.03 -0.04 2.34 1.51 1s5uG1 GLU 38 HG3 -3.57 -0.02 -0.02 -0.04 2.34 -1.31 1s5uG1 MET 39 H -0.28 0.56 -0.27 -0.55 8.47 7.92 1s5uG1 MET 39 HA -1.63 0.03 0.43 -0.75 4.52 2.60 1s5uG1 MET 39 HB2 -0.09 0.05 0.05 -0.04 2.15 2.11 1s5uG1 MET 39 HB3 -0.03 0.08 0.10 -0.04 2.03 2.14 1s5uG1 MET 39 HG2 0.05 -0.04 -0.02 -0.04 2.63 2.59 1s5uG1 MET 39 HG3 0.15 0.04 -0.06 -0.04 2.56 2.64 1s5uG1 MET 39 HE3 0.26 0.02 -0.40 -0.04 2.10 1.93 1s5uG1 LEU 40 H -0.07 0.57 -0.16 -0.55 8.37 8.16 1s5uG1 LEU 40 HA 0.27 0.04 0.34 -0.75 4.35 4.25 1s5uG1 LEU 40 HB2 0.06 0.10 0.13 -0.04 1.64 1.89 1s5uG1 LEU 40 HB3 0.23 0.09 0.00 -0.04 1.64 1.92 1s5uG1 LEU 40 HG 0.06 0.12 0.02 -0.04 1.64 1.80 1s5uG1 LEU 40 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.78 1s5uG1 LEU 40 HD23 0.16 -0.02 -0.07 -0.04 0.89 0.92 1s5uG1 ARG 41 H -0.07 0.44 -0.31 -0.55 8.46 7.97 1s5uG1 ARG 41 HA 0.01 -0.14 0.05 -0.75 4.34 3.50 1s5uG1 ARG 41 HB2 -0.06 0.04 0.08 -0.04 1.90 1.93 1s5uG1 ARG 41 HB3 -0.08 0.17 0.08 -0.04 1.80 1.93 1s5uG1 ARG 41 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 1s5uG1 ARG 41 HG3 -0.01 -0.16 0.03 -0.04 1.67 1.49 1s5uG1 ARG 41 HD2 0.02 0.07 -0.04 -0.04 3.22 3.23 1s5uG1 ARG 41 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 1s5uG1 HIS 42 H -0.12 0.51 -0.33 -0.55 8.41 7.93 1s5uG1 HIS 42 HA -0.17 -0.04 0.40 -0.75 4.63 4.08 1s5uG1 HIS 42 HB2 -0.30 0.02 0.16 -0.04 3.26 3.10 1s5uG1 HIS 42 HB3 -0.37 0.26 0.19 -0.04 3.20 3.24 1s5uG1 HIS 42 HD2 0.11 -0.04 0.07 -0.04 6.97 7.06 1s5uG1 HIS 42 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1s5uG1 HIS 43 H 0.08 0.36 -0.41 -0.55 8.41 7.90 1s5uG1 HIS 43 HA -0.39 0.14 0.74 -0.75 4.63 4.36 1s5uG1 HIS 43 HB2 0.17 0.02 0.08 -0.04 3.26 3.49 1s5uG1 HIS 43 HB3 -0.19 -0.02 0.15 -0.04 3.20 3.10 1s5uG1 HIS 43 HD2 -0.32 0.09 0.00 -0.04 6.97 6.70 1s5uG1 HIS 43 HE1 0.30 0.00 -0.04 -0.04 7.75 7.97 1s5uG1 HIS 44 H -0.48 0.38 -0.72 -0.55 8.41 7.05 1s5uG1 HIS 44 HA -0.18 -0.00 0.29 -0.75 4.63 3.99 1s5uG1 HIS 44 HB2 -0.52 0.20 0.12 -0.04 3.26 3.02 1s5uG1 HIS 44 HB3 -0.33 -0.12 0.18 -0.04 3.20 2.89 1s5uG1 HIS 44 HD2 -0.14 -0.07 0.02 -0.04 6.97 6.73 1s5uG1 HIS 44 HE1 -0.22 -0.01 0.00 -0.04 7.75 7.48 1s5uG1 PHE 45 H 0.06 0.64 -0.15 -0.55 8.34 8.34 1s5uG1 PHE 45 HA 0.08 0.08 0.82 -0.75 4.62 4.84 1s5uG1 PHE 45 HB2 0.15 0.08 -0.03 -0.04 3.15 3.31 1s5uG1 PHE 45 HB3 0.15 -0.09 -0.00 -0.04 3.06 3.08 1s5uG1 PHE 45 HD2 0.14 -0.03 -0.13 -0.04 7.28 7.22 1s5uG1 PHE 45 HE2 0.05 -0.02 -0.06 -0.04 7.38 7.31 1s5uG1 PHE 45 HZ 0.06 0.05 -0.54 -0.04 7.32 6.85 1s5uG1 SER 46 H 0.06 0.13 -0.10 -0.55 8.46 8.00 1s5uG1 SER 46 HA 0.05 0.17 0.45 -0.75 4.49 4.41 1s5uG1 SER 46 HB2 0.03 -0.02 0.16 -0.04 3.95 4.07 1s5uG1 SER 46 HB3 0.02 0.15 0.10 -0.04 3.93 4.16 1s5uG1 GLN 47 H 0.04 0.19 0.15 -0.55 8.47 8.30 1s5uG1 GLN 47 HA 0.07 0.16 0.38 -0.75 4.36 4.20 1s5uG1 GLN 47 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 1s5uG1 GLN 47 HB3 0.03 0.06 0.05 -0.04 2.02 2.12 1s5uG1 GLN 47 HG2 0.02 -0.02 0.10 -0.04 2.40 2.46 1s5uG1 GLN 47 HG3 0.02 0.03 0.04 -0.04 2.39 2.45 1s5uG1 GLN 47 HE21 0.07 0.04 -0.03 -0.04 6.97 7.01 1s5uG1 GLN 47 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1s5uG1 GLN 48 H 0.04 0.05 -0.22 -0.55 8.47 7.80 1s5uG1 GLN 48 HA 0.03 0.11 0.37 -0.75 4.36 4.11 1s5uG1 GLN 48 HB2 0.02 0.03 0.06 -0.04 2.15 2.22 1s5uG1 GLN 48 HB3 0.03 -0.07 0.04 -0.04 2.02 1.99 1s5uG1 GLN 48 HG2 0.03 0.04 -0.37 -0.04 2.40 2.05 1s5uG1 GLN 48 HG3 0.02 0.02 -0.02 -0.04 2.39 2.37 1s5uG1 GLN 48 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1s5uG1 GLN 48 HE22 0.01 0.00 -0.02 -0.04 7.69 7.64 1s5uG1 ALA 49 H 0.07 0.05 -0.28 -0.55 8.40 7.69 1s5uG1 ALA 49 HA 0.07 0.07 0.41 -0.75 4.34 4.14 1s5uG1 ALA 49 HB3 0.13 0.04 0.07 -0.04 1.41 1.61 1s5uG1 LEU 50 H 0.12 0.46 -0.30 -0.55 8.37 8.10 1s5uG1 LEU 50 HA 0.08 0.03 0.37 -0.75 4.35 4.07 1s5uG1 LEU 50 HB2 0.06 0.06 0.13 -0.04 1.64 1.85 1s5uG1 LEU 50 HB3 -0.01 0.09 -0.04 -0.04 1.64 1.63 1s5uG1 LEU 50 HG 0.20 0.21 -0.22 -0.04 1.64 1.79 1s5uG1 LEU 50 HD13 0.18 -0.03 -0.12 -0.04 0.93 0.92 1s5uG1 LEU 50 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 1s5uG1 MET 51 H 0.03 0.57 -0.09 -0.55 8.47 8.44 1s5uG1 MET 51 HA -0.01 0.06 0.48 -0.75 4.52 4.30 1s5uG1 MET 51 HB2 0.02 0.08 0.15 -0.04 2.15 2.36 1s5uG1 MET 51 HB3 0.01 -0.04 0.04 -0.04 2.03 1.99 1s5uG1 MET 51 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.62 1s5uG1 MET 51 HG3 0.01 0.15 0.09 -0.04 2.56 2.76 1s5uG1 MET 51 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05 1s5uG1 ALA 52 H 0.04 0.36 -0.38 -0.55 8.40 7.88 1s5uG1 ALA 52 HA 0.02 0.01 0.45 -0.75 4.34 4.07 1s5uG1 ALA 52 HB3 0.04 0.05 0.13 -0.04 1.41 1.58 1s5uG1 GLU 53 H 0.04 0.38 -0.22 -0.55 8.60 8.26 1s5uG1 GLU 53 HA 0.02 0.03 0.52 -0.75 4.29 4.10 1s5uG1 GLU 53 HB2 -0.00 0.11 0.09 -0.04 2.09 2.25 1s5uG1 GLU 53 HB3 -0.00 -0.09 0.12 -0.04 1.99 1.98 1s5uG1 GLU 53 HG2 0.12 0.18 0.06 -0.04 2.34 2.65 1s5uG1 GLU 53 HG3 0.12 -0.05 -0.02 -0.04 2.34 2.35 1s5uG1 ARG 54 H -0.01 0.20 -0.85 -0.55 8.46 7.25 1s5uG1 ARG 54 HA -0.03 0.04 0.35 -0.75 4.34 3.95 1s5uG1 ARG 54 HB2 -0.02 0.15 0.12 -0.04 1.90 2.11 1s5uG1 ARG 54 HB3 -0.02 -0.15 0.23 -0.04 1.80 1.82 1s5uG1 ARG 54 HG2 -0.01 0.06 0.03 -0.04 1.67 1.71 1s5uG1 ARG 54 HG3 -0.00 0.12 -0.31 -0.04 1.67 1.44 1s5uG1 ARG 54 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 1s5uG1 ARG 54 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 1s5uG1 VAL 55 H -0.07 0.49 -0.00 -0.55 8.24 8.10 1s5uG1 VAL 55 HA -0.14 0.29 1.02 -0.75 4.13 4.55 1s5uG1 VAL 55 HB -0.38 -0.03 0.03 -0.04 2.12 1.70 1s5uG1 VAL 55 HG13 -0.11 0.06 -0.22 -0.04 0.97 0.65 1s5uG1 VAL 55 HG23 -0.19 -0.03 -0.10 -0.04 0.95 0.59 1s5uG1 ALA 56 H -0.28 0.56 0.32 -0.55 8.40 8.45 1s5uG1 ALA 56 HA -0.20 0.08 0.62 -0.75 4.34 4.08 1s5uG1 ALA 56 HB3 -0.07 0.01 -0.14 -0.04 1.41 1.16 1s5uG1 PHE 57 H 0.03 0.17 0.12 -0.55 8.34 8.12 1s5uG1 PHE 57 HA -0.01 0.39 1.06 -0.75 4.62 5.32 1s5uG1 PHE 57 HB2 -0.02 -0.05 0.02 -0.04 3.15 3.06 1s5uG1 PHE 57 HB3 -0.00 -0.01 -0.11 -0.04 3.06 2.90 1s5uG1 PHE 57 HD2 -0.00 0.03 -0.28 -0.04 7.28 6.98 1s5uG1 PHE 57 HE2 -0.04 0.01 -0.15 -0.04 7.38 7.16 1s5uG1 PHE 57 HZ -0.10 0.00 -0.12 -0.04 7.32 7.07 1s5uG1 VAL 58 H 0.15 0.63 0.30 -0.55 8.24 8.77 1s5uG1 VAL 58 HA 0.05 0.15 0.90 -0.75 4.13 4.49 1s5uG1 VAL 58 HB 0.03 0.03 -0.00 -0.04 2.12 2.13 1s5uG1 VAL 58 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 1s5uG1 VAL 58 HG23 0.04 0.04 -0.15 -0.04 0.95 0.83 1s5uG1 VAL 59 H 0.02 0.15 0.11 -0.55 8.24 7.98 1s5uG1 VAL 59 HA 0.02 0.13 0.71 -0.75 4.13 4.23 1s5uG1 VAL 59 HB 0.01 0.00 0.10 -0.04 2.12 2.19 1s5uG1 VAL 59 HG13 -0.01 0.00 -0.25 -0.04 0.97 0.67 1s5uG1 VAL 59 HG23 -0.02 0.00 -0.07 -0.04 0.95 0.82 1s5uG1 ARG 60 H 0.02 0.65 0.44 -0.55 8.46 9.01 1s5uG1 ARG 60 HA 0.01 0.15 0.74 -0.75 4.34 4.49 1s5uG1 ARG 60 HB2 0.02 -0.00 -0.01 -0.04 1.90 1.86 1s5uG1 ARG 60 HB3 0.01 0.01 0.04 -0.04 1.80 1.82 1s5uG1 ARG 60 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.52 1s5uG1 ARG 60 HG3 0.00 -0.02 -0.24 -0.04 1.67 1.37 1s5uG1 ARG 60 HD2 0.01 0.03 0.12 -0.04 3.22 3.34 1s5uG1 ARG 60 HD3 0.01 0.02 -0.00 -0.04 3.22 3.21 1s5uG1 LYS 61 H 0.00 0.35 0.29 -0.55 8.42 8.51 1s5uG1 LYS 61 HA -0.00 0.15 0.65 -0.75 4.32 4.36 1s5uG1 LYS 61 HB2 -0.00 0.09 -0.18 -0.04 1.87 1.73 1s5uG1 LYS 61 HB3 -0.01 -0.09 0.05 -0.04 1.79 1.70 1s5uG1 LYS 61 HG2 -0.02 -0.01 -0.15 -0.04 1.46 1.25 1s5uG1 LYS 61 HG3 -0.01 0.05 0.09 -0.04 1.46 1.55 1s5uG1 LYS 61 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.64 1s5uG1 LYS 61 HD3 -0.01 -0.04 -0.06 -0.04 1.68 1.52 1s5uG1 LYS 61 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1s5uG1 LYS 61 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1s5uG1 MET 62 H -0.01 0.29 0.16 -0.55 8.47 8.35 1s5uG1 MET 62 HA -0.05 0.32 1.04 -0.75 4.52 5.07 1s5uG1 MET 62 HB2 -0.03 -0.00 -0.19 -0.04 2.15 1.89 1s5uG1 MET 62 HB3 -0.02 -0.01 0.02 -0.04 2.03 1.98 1s5uG1 MET 62 HG2 -0.06 -0.04 -0.28 -0.04 2.63 2.21 1s5uG1 MET 62 HG3 -0.11 0.05 -0.07 -0.04 2.56 2.39 1s5uG1 MET 62 HE3 -0.10 -0.00 -0.12 -0.04 2.10 1.83 1s5uG1 THR 63 H -0.08 0.59 0.36 -0.55 8.28 8.59 1s5uG1 THR 63 HA -0.05 0.18 1.00 -0.75 4.39 4.77 1s5uG1 THR 63 HB -0.06 -0.04 0.17 -0.04 4.32 4.35 1s5uG1 THR 63 HG23 -0.05 0.00 -0.12 -0.04 1.22 1.01 1s5uG1 VAL 64 H -0.08 0.25 0.18 -0.55 8.24 8.04 1s5uG1 VAL 64 HA -0.25 0.37 1.19 -0.75 4.13 4.68 1s5uG1 VAL 64 HB -0.19 -0.04 0.02 -0.04 2.12 1.88 1s5uG1 VAL 64 HG13 -0.65 0.00 -0.20 -0.04 0.97 0.08 1s5uG1 VAL 64 HG23 -0.11 -0.01 -0.27 -0.04 0.95 0.51 1s5uG1 GLU 65 H -0.34 0.71 0.37 -0.55 8.60 8.79 1s5uG1 GLU 65 HA -0.27 0.15 0.94 -0.75 4.29 4.35 1s5uG1 GLU 65 HB2 -0.23 -0.01 0.15 -0.04 2.09 1.95 1s5uG1 GLU 65 HB3 -0.55 0.05 -0.04 -0.04 1.99 1.42 1s5uG1 GLU 65 HG2 -0.11 0.05 -0.00 -0.04 2.34 2.24 1s5uG1 GLU 65 HG3 -0.09 -0.02 -0.13 -0.04 2.34 2.06 1s5uG1 TYR 66 H -0.15 0.20 0.16 -0.55 8.29 7.95 1s5uG1 TYR 66 HA -0.32 0.14 0.98 -0.75 4.56 4.60 1s5uG1 TYR 66 HB2 -0.14 0.00 0.12 -0.04 3.06 3.00 1s5uG1 TYR 66 HB3 -0.12 0.05 -0.02 -0.04 2.98 2.84 1s5uG1 TYR 66 HD2 -0.17 0.05 -0.03 -0.04 7.15 6.96 1s5uG1 TYR 66 HE2 0.06 0.02 -0.05 -0.04 6.85 6.84 1s5uG1 TYR 67 H -0.04 0.79 0.45 -0.55 8.29 8.94 1s5uG1 TYR 67 HA 0.03 0.15 1.04 -0.75 4.56 5.03 1s5uG1 TYR 67 HB2 -0.00 0.21 0.03 -0.04 3.06 3.25 1s5uG1 TYR 67 HB3 0.01 -0.05 0.00 -0.04 2.98 2.90 1s5uG1 TYR 67 HD2 -0.01 0.01 -0.26 -0.04 7.15 6.85 1s5uG1 TYR 67 HE2 -0.02 -0.02 -0.12 -0.04 6.85 6.64 1s5uG1 ALA 68 H 0.13 0.51 0.46 -0.55 8.40 8.95 1s5uG1 ALA 68 HA 0.08 0.15 0.76 -0.75 4.34 4.58 1s5uG1 ALA 68 HB3 0.07 0.01 -0.02 -0.04 1.41 1.43 1s5uG1 PRO 69 HA 0.18 0.10 0.67 -0.51 4.44 4.87 1s5uG1 PRO 69 HB2 0.09 0.06 0.01 -0.04 2.28 2.40 1s5uG1 PRO 69 HB3 0.09 0.02 0.04 -0.04 2.02 2.12 1s5uG1 PRO 69 HG2 0.06 0.01 -0.02 -0.04 2.03 2.04 1s5uG1 PRO 69 HG3 0.05 0.06 0.02 -0.04 2.03 2.12 1s5uG1 PRO 69 HD2 0.06 0.10 0.21 -0.04 3.68 4.01 1s5uG1 PRO 69 HD3 0.06 0.17 0.15 -0.04 3.65 3.99 1s5uG1 ALA 70 H 0.24 0.13 0.24 -0.55 8.40 8.46 1s5uG1 ALA 70 HA 0.09 0.17 0.77 -0.75 4.34 4.62 1s5uG1 ALA 70 HB3 0.22 0.00 -0.00 -0.04 1.41 1.58 1s5uG1 ARG 71 H 0.02 0.18 0.14 -0.55 8.46 8.25 1s5uG1 ARG 71 HA 0.01 0.17 0.97 -0.75 4.34 4.74 1s5uG1 ARG 71 HB2 -0.01 0.01 0.01 -0.04 1.90 1.87 1s5uG1 ARG 71 HB3 -0.01 0.02 0.15 -0.04 1.80 1.92 1s5uG1 ARG 71 HG2 0.03 0.15 -0.07 -0.04 1.67 1.73 1s5uG1 ARG 71 HG3 0.03 -0.10 -0.39 -0.04 1.67 1.17 1s5uG1 ARG 71 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.12 1s5uG1 ARG 71 HD3 0.01 0.05 0.03 -0.04 3.22 3.26 1s5uG1 LEU 72 H -0.05 0.20 0.07 -0.55 8.37 8.04 1s5uG1 LEU 72 HA -0.14 -0.00 0.21 -0.75 4.35 3.66 1s5uG1 LEU 72 HB2 -0.19 0.01 0.03 -0.04 1.64 1.44 1s5uG1 LEU 72 HB3 -0.14 0.04 0.07 -0.04 1.64 1.56 1s5uG1 LEU 72 HG -0.27 0.08 -0.21 -0.04 1.64 1.20 1s5uG1 LEU 72 HD13 -0.50 -0.00 -0.13 -0.04 0.93 0.26 1s5uG1 LEU 72 HD23 -0.55 0.01 -0.04 -0.04 0.89 0.27 1s5uG1 ASP 73 H -0.20 0.49 0.24 -0.55 8.40 8.38 1s5uG1 ASP 73 HA -0.20 0.05 0.42 -0.75 4.63 4.14 1s5uG1 ASP 73 HB2 -0.10 0.24 -0.27 -0.04 2.71 2.54 1s5uG1 ASP 73 HB3 -0.09 -0.02 0.09 -0.04 2.70 2.64 1s5uG1 ASP 74 H -0.09 0.48 -0.29 -0.55 8.40 7.95 1s5uG1 ASP 74 HA -0.07 0.06 0.49 -0.75 4.63 4.35 1s5uG1 ASP 74 HB2 -0.03 0.02 0.14 -0.04 2.71 2.80 1s5uG1 ASP 74 HB3 -0.03 0.00 -0.05 -0.04 2.70 2.58 1s5uG1 MET 75 H -0.08 0.14 0.24 -0.55 8.47 8.22 1s5uG1 MET 75 HA -0.16 0.14 0.92 -0.75 4.52 4.66 1s5uG1 MET 75 HB2 -0.12 0.03 0.09 -0.04 2.15 2.11 1s5uG1 MET 75 HB3 -0.10 -0.06 0.21 -0.04 2.03 2.04 1s5uG1 MET 75 HG2 -0.13 -0.01 -0.03 -0.04 2.63 2.42 1s5uG1 MET 75 HG3 -0.14 0.10 -0.20 -0.04 2.56 2.27 1s5uG1 MET 75 HE3 -0.14 0.00 -0.05 -0.04 2.10 1.87 1s5uG1 LEU 76 H -0.16 0.81 0.30 -0.55 8.37 8.77 1s5uG1 LEU 76 HA -0.05 0.14 0.96 -0.75 4.35 4.65 1s5uG1 LEU 76 HB2 -0.12 -0.01 0.02 -0.04 1.64 1.49 1s5uG1 LEU 76 HB3 -0.00 0.06 0.10 -0.04 1.64 1.76 1s5uG1 LEU 76 HG -0.06 0.06 -0.16 -0.04 1.64 1.45 1s5uG1 LEU 76 HD13 0.17 -0.02 -0.13 -0.04 0.93 0.91 1s5uG1 LEU 76 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 1s5uG1 GLU 77 H -0.04 0.61 0.31 -0.55 8.60 8.94 1s5uG1 GLU 77 HA -0.11 0.21 0.84 -0.75 4.29 4.48 1s5uG1 GLU 77 HB2 -0.08 0.02 -0.16 -0.04 2.09 1.83 1s5uG1 GLU 77 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 1s5uG1 GLU 77 HG2 -0.02 -0.01 -0.47 -0.04 2.34 1.80 1s5uG1 GLU 77 HG3 -0.07 -0.01 -0.16 -0.04 2.34 2.05 1s5uG1 ILE 78 H 0.03 0.86 0.32 -0.55 8.25 8.91 1s5uG1 ILE 78 HA 0.06 0.18 1.01 -0.75 4.18 4.68 1s5uG1 ILE 78 HB 0.26 -0.04 0.11 -0.04 1.89 2.18 1s5uG1 ILE 78 HG12 0.10 0.18 -0.02 -0.04 1.49 1.71 1s5uG1 ILE 78 HG13 0.20 0.03 -0.12 -0.04 1.21 1.28 1s5uG1 ILE 78 HG23 0.13 0.01 -0.11 -0.04 0.93 0.92 1s5uG1 ILE 78 HD13 -0.02 -0.03 -0.22 -0.04 0.88 0.57 1s5uG1 GLN 79 H 0.13 0.68 0.43 -0.55 8.47 9.16 1s5uG1 GLN 79 HA 0.09 0.30 0.99 -0.75 4.36 4.99 1s5uG1 GLN 79 HB2 0.09 -0.09 0.13 -0.04 2.15 2.25 1s5uG1 GLN 79 HB3 0.08 0.04 -0.02 -0.04 2.02 2.07 1s5uG1 GLN 79 HG2 0.02 0.02 -0.19 -0.04 2.40 2.21 1s5uG1 GLN 79 HG3 0.05 0.01 -0.19 -0.04 2.39 2.21 1s5uG1 GLN 79 HE21 0.01 0.01 -0.09 -0.04 6.97 6.86 1s5uG1 GLN 79 HE22 0.00 -0.01 -0.12 -0.04 7.69 7.52 1s5uG1 THR 80 H 0.21 0.73 0.37 -0.55 8.28 9.04 1s5uG1 THR 80 HA 0.19 0.25 1.10 -0.75 4.39 5.17 1s5uG1 THR 80 HB 0.35 0.02 -0.02 -0.04 4.32 4.62 1s5uG1 THR 80 HG23 0.26 -0.01 -0.17 -0.04 1.22 1.25 1s5uG1 GLU 81 H 0.14 0.43 0.31 -0.55 8.60 8.94 1s5uG1 GLU 81 HA 0.09 0.15 0.62 -0.75 4.29 4.40 1s5uG1 GLU 81 HB2 0.05 0.21 -0.02 -0.04 2.09 2.29 1s5uG1 GLU 81 HB3 0.09 -0.02 -0.21 -0.04 1.99 1.81 1s5uG1 GLU 81 HG2 0.06 0.12 0.06 -0.04 2.34 2.53 1s5uG1 GLU 81 HG3 0.01 -0.06 -0.25 -0.04 2.34 1.99 1s5uG1 ILE 82 H -0.11 0.27 0.15 -0.55 8.25 8.01 1s5uG1 ILE 82 HA -0.45 0.15 0.98 -0.75 4.18 4.11 1s5uG1 ILE 82 HB -0.40 0.05 0.16 -0.04 1.89 1.66 1s5uG1 ILE 82 HG12 -1.45 -0.02 -0.07 -0.04 1.49 -0.09 1s5uG1 ILE 82 HG13 -0.53 -0.06 -0.09 -0.04 1.21 0.48 1s5uG1 ILE 82 HG23 -0.52 -0.01 -0.07 -0.04 0.93 0.28 1s5uG1 ILE 82 HD13 -1.27 0.01 -0.06 -0.04 0.88 -0.48 1s5uG1 THR 83 H -0.19 0.49 0.36 -0.55 8.28 8.39 1s5uG1 THR 83 HA -0.07 0.30 0.97 -0.75 4.39 4.83 1s5uG1 THR 83 HB -0.05 -0.02 0.08 -0.04 4.32 4.29 1s5uG1 THR 83 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 1s5uG1 SER 84 H -0.19 0.26 0.25 -0.55 8.46 8.23 1s5uG1 SER 84 HA -0.09 0.19 0.64 -0.75 4.49 4.48 1s5uG1 SER 84 HB2 -0.09 -0.14 0.00 -0.04 3.95 3.68 1s5uG1 SER 84 HB3 -0.07 0.00 0.00 -0.04 3.93 3.82 1s5uG1 MET 85 H -0.08 0.29 0.12 -0.55 8.47 8.25 1s5uG1 MET 85 HA -0.13 0.16 0.94 -0.75 4.52 4.73 1s5uG1 MET 85 HB2 -0.18 -0.00 -0.16 -0.04 2.15 1.76 1s5uG1 MET 85 HB3 -0.08 -0.00 0.10 -0.04 2.03 2.01 1s5uG1 MET 85 HG2 -0.06 0.16 -0.09 -0.04 2.63 2.59 1s5uG1 MET 85 HG3 -0.15 -0.02 0.05 -0.04 2.56 2.40 1s5uG1 MET 85 HE3 -0.21 -0.00 -0.06 -0.04 2.10 1.79 1s5uG1 ARG 86 H -0.06 0.60 0.24 -0.55 8.46 8.69 1s5uG1 ARG 86 HA -0.03 0.25 0.92 -0.75 4.34 4.73 1s5uG1 ARG 86 HB2 -0.03 -0.03 0.09 -0.04 1.90 1.89 1s5uG1 ARG 86 HB3 -0.02 -0.23 0.25 -0.04 1.80 1.76 1s5uG1 ARG 86 HG2 -0.03 0.12 -0.05 -0.04 1.67 1.67 1s5uG1 ARG 86 HG3 -0.04 -0.03 -0.16 -0.04 1.67 1.41 1s5uG1 ARG 86 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.16 1s5uG1 ARG 86 HD3 -0.02 -0.02 -0.02 -0.04 3.22 3.13 1s5uG1 GLY 87 H -0.01 0.11 0.17 -0.55 8.43 8.15 1s5uG1 GLY 87 HA2 -0.00 0.13 0.45 -0.51 4.01 4.07 1s5uG1 GLY 87 HA3 -0.00 0.03 0.38 -0.51 4.01 3.90 1s5uG1 THR 88 H -0.00 0.01 -0.00 -0.55 8.28 7.74 1s5uG1 THR 88 HA 0.02 0.25 1.12 -0.75 4.39 5.02 1s5uG1 THR 88 HB 0.01 0.23 0.19 -0.04 4.32 4.71 1s5uG1 THR 88 HG23 0.00 -0.03 -0.42 -0.04 1.22 0.73 1s5uG1 SER 89 H -0.01 0.06 -0.10 -0.55 8.46 7.87 1s5uG1 SER 89 HA 0.04 0.25 0.96 -0.75 4.49 4.99 1s5uG1 SER 89 HB2 -0.00 0.16 0.09 -0.04 3.95 4.16 1s5uG1 SER 89 HB3 0.01 -0.00 -0.19 -0.04 3.93 3.71 1s5uG1 LEU 90 H -0.05 0.68 0.41 -0.55 8.37 8.87 1s5uG1 LEU 90 HA -0.18 0.15 0.85 -0.75 4.35 4.42 1s5uG1 LEU 90 HB2 -0.54 0.07 0.12 -0.04 1.64 1.25 1s5uG1 LEU 90 HB3 -0.29 0.05 0.01 -0.04 1.64 1.37 1s5uG1 LEU 90 HG -0.27 -0.06 -0.06 -0.04 1.64 1.21 1s5uG1 LEU 90 HD13 -0.65 0.01 -0.11 -0.04 0.93 0.14 1s5uG1 LEU 90 HD23 -0.18 0.03 -0.13 -0.04 0.89 0.57 1s5uG1 VAL 91 H -0.23 0.59 0.34 -0.55 8.24 8.38 1s5uG1 VAL 91 HA -0.05 0.28 1.16 -0.75 4.13 4.77 1s5uG1 VAL 91 HB -0.11 -0.08 0.12 -0.04 2.12 2.02 1s5uG1 VAL 91 HG13 -0.04 0.00 -0.23 -0.04 0.97 0.66 1s5uG1 VAL 91 HG23 -0.06 -0.01 -0.14 -0.04 0.95 0.70 1s5uG1 PHE 92 H 0.15 0.70 0.40 -0.55 8.34 9.04 1s5uG1 PHE 92 HA -0.10 0.25 1.03 -0.75 4.62 5.04 1s5uG1 PHE 92 HB2 -0.10 -0.04 0.19 -0.04 3.15 3.16 1s5uG1 PHE 92 HB3 -0.07 0.02 -0.05 -0.04 3.06 2.92 1s5uG1 PHE 92 HD2 -0.13 0.05 -0.09 -0.04 7.28 7.07 1s5uG1 PHE 92 HE2 -0.29 0.01 -0.11 -0.04 7.38 6.95 1s5uG1 PHE 92 HZ -0.41 0.03 -0.11 -0.04 7.32 6.78 1s5uG1 THR 93 H 0.03 0.77 0.39 -0.55 8.28 8.92 1s5uG1 THR 93 HA -0.00 0.16 1.06 -0.75 4.39 4.85 1s5uG1 THR 93 HB 0.01 0.03 0.15 -0.04 4.32 4.48 1s5uG1 THR 93 HG23 0.01 0.00 -0.07 -0.04 1.22 1.12 1s5uG1 GLN 94 H -0.04 0.66 0.40 -0.55 8.47 8.94 1s5uG1 GLN 94 HA 0.13 0.40 1.17 -0.75 4.36 5.31 1s5uG1 GLN 94 HB2 -0.19 -0.11 0.00 -0.04 2.15 1.82 1s5uG1 GLN 94 HB3 0.37 0.03 0.11 -0.04 2.02 2.50 1s5uG1 GLN 94 HG2 0.17 0.05 -0.09 -0.04 2.40 2.50 1s5uG1 GLN 94 HG3 0.08 -0.11 -0.49 -0.04 2.39 1.83 1s5uG1 GLN 94 HE21 0.14 0.31 0.03 -0.04 6.97 7.41 1s5uG1 GLN 94 HE22 0.22 0.02 -0.15 -0.04 7.69 7.74 1s5uG1 ARG 95 H 0.23 0.55 0.45 -0.55 8.46 9.14 1s5uG1 ARG 95 HA 0.23 0.08 0.83 -0.75 4.34 4.73 1s5uG1 ARG 95 HB2 0.10 0.05 0.21 -0.04 1.90 2.22 1s5uG1 ARG 95 HB3 0.09 0.05 -0.08 -0.04 1.80 1.81 1s5uG1 ARG 95 HG2 0.09 -0.01 0.01 -0.04 1.67 1.72 1s5uG1 ARG 95 HG3 0.07 -0.02 -0.22 -0.04 1.67 1.46 1s5uG1 ARG 95 HD2 0.04 0.00 -0.09 -0.04 3.22 3.13 1s5uG1 ARG 95 HD3 0.05 -0.00 -0.07 -0.04 3.22 3.15 1s5uG1 ILE 96 H 0.11 0.70 0.43 -0.55 8.25 8.94 1s5uG1 ILE 96 HA 0.04 0.33 1.22 -0.75 4.18 5.01 1s5uG1 ILE 96 HB -0.08 -0.09 0.15 -0.04 1.89 1.83 1s5uG1 ILE 96 HG12 -0.17 0.08 -0.09 -0.04 1.49 1.26 1s5uG1 ILE 96 HG13 -0.35 -0.06 -0.34 -0.04 1.21 0.42 1s5uG1 ILE 96 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.83 1s5uG1 ILE 96 HD13 -0.33 -0.01 -0.11 -0.04 0.88 0.39 1s5uG1 VAL 97 H 0.02 0.62 0.40 -0.55 8.24 8.72 1s5uG1 VAL 97 HA 0.03 0.20 1.07 -0.75 4.13 4.68 1s5uG1 VAL 97 HB 0.01 -0.08 -0.04 -0.04 2.12 1.96 1s5uG1 VAL 97 HG13 0.02 -0.02 -0.28 -0.04 0.97 0.66 1s5uG1 VAL 97 HG23 -0.00 0.04 -0.06 -0.04 0.95 0.89 1s5uG1 ASN 98 H 0.01 0.26 0.22 -0.55 8.53 8.48 1s5uG1 ASN 98 HA -0.01 0.25 0.97 -0.75 4.76 5.22 1s5uG1 ASN 98 HB2 -0.01 -0.05 0.24 -0.04 2.88 3.01 1s5uG1 ASN 98 HB3 0.02 0.08 0.06 -0.04 2.79 2.91 1s5uG1 ASN 98 HD21 0.01 0.03 -0.00 -0.04 7.03 7.03 1s5uG1 ASN 98 HD22 0.02 0.10 0.02 -0.04 7.74 7.84 1s5uG1 ALA 99 H -0.03 0.19 0.23 -0.55 8.40 8.24 1s5uG1 ALA 99 HA -0.04 0.15 0.38 -0.75 4.34 4.08 1s5uG1 ALA 99 HB3 -0.04 0.03 0.17 -0.04 1.41 1.53 1s5uG1 GLU 100 H -0.01 -0.06 -0.45 -0.55 8.60 7.53 1s5uG1 GLU 100 HA -0.02 0.26 0.82 -0.75 4.29 4.60 1s5uG1 GLU 100 HB2 -0.01 -0.10 0.02 -0.04 2.09 1.96 1s5uG1 GLU 100 HB3 -0.01 0.06 0.10 -0.04 1.99 2.10 1s5uG1 GLU 100 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 1s5uG1 GLU 100 HG3 -0.01 0.08 -0.00 -0.04 2.34 2.36 1s5uG1 ASN 101 H -0.01 0.47 -0.16 -0.55 8.53 8.29 1s5uG1 ASN 101 HA -0.01 0.09 0.26 -0.75 4.76 4.35 1s5uG1 ASN 101 HB2 -0.01 -0.00 -0.33 -0.04 2.88 2.49 1s5uG1 ASN 101 HB3 -0.01 0.12 0.19 -0.04 2.79 3.05 1s5uG1 ASN 101 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1s5uG1 ASN 101 HD22 -0.01 0.01 0.03 -0.04 7.74 7.73 1s5uG1 THR 102 H -0.00 -0.12 -0.21 -0.55 8.28 7.40 1s5uG1 THR 102 HA -0.01 0.14 0.45 -0.75 4.39 4.22 1s5uG1 THR 102 HB 0.01 -0.13 0.02 -0.04 4.32 4.18 1s5uG1 THR 102 HG23 0.02 0.05 -0.13 -0.04 1.22 1.11 1s5uG1 LEU 103 H -0.01 0.16 0.14 -0.55 8.37 8.11 1s5uG1 LEU 103 HA 0.03 0.13 0.65 -0.75 4.35 4.41 1s5uG1 LEU 103 HB2 -0.03 0.05 0.09 -0.04 1.64 1.71 1s5uG1 LEU 103 HB3 -0.08 -0.02 0.14 -0.04 1.64 1.64 1s5uG1 LEU 103 HG 0.19 -0.05 -0.27 -0.04 1.64 1.47 1s5uG1 LEU 103 HD13 0.06 0.03 -0.03 -0.04 0.93 0.96 1s5uG1 LEU 103 HD23 -0.13 -0.00 -0.07 -0.04 0.89 0.65 1s5uG1 LEU 104 H 0.05 0.62 0.47 -0.55 8.37 8.97 1s5uG1 LEU 104 HA 0.08 0.05 0.73 -0.75 4.35 4.46 1s5uG1 LEU 104 HB2 -0.04 -0.01 0.07 -0.04 1.64 1.62 1s5uG1 LEU 104 HB3 -0.02 0.11 0.02 -0.04 1.64 1.72 1s5uG1 LEU 104 HG 0.04 -0.00 -0.11 -0.04 1.64 1.53 1s5uG1 LEU 104 HD13 0.12 -0.04 -0.26 -0.04 0.93 0.71 1s5uG1 LEU 104 HD23 0.06 -0.00 -0.37 -0.04 0.89 0.54 1s5uG1 ASN 105 H 0.03 0.39 0.36 -0.55 8.53 8.77 1s5uG1 ASN 105 HA -0.12 0.15 0.59 -0.75 4.76 4.64 1s5uG1 ASN 105 HB2 -0.45 0.08 0.12 -0.04 2.88 2.58 1s5uG1 ASN 105 HB3 -0.30 -0.02 0.24 -0.04 2.79 2.67 1s5uG1 ASN 105 HD21 -1.53 -0.04 -0.12 -0.04 7.03 5.29 1s5uG1 ASN 105 HD22 -0.62 0.12 -0.24 -0.04 7.74 6.95 1s5uG1 GLU 106 H -0.19 0.56 0.42 -0.55 8.60 8.85 1s5uG1 GLU 106 HA 0.10 0.13 1.01 -0.75 4.29 4.77 1s5uG1 GLU 106 HB2 0.04 0.13 0.18 -0.04 2.09 2.40 1s5uG1 GLU 106 HB3 0.12 -0.01 0.03 -0.04 1.99 2.09 1s5uG1 GLU 106 HG2 0.20 -0.02 0.06 -0.04 2.34 2.53 1s5uG1 GLU 106 HG3 0.01 -0.04 -0.06 -0.04 2.34 2.21 1s5uG1 ALA 107 H -0.13 0.80 0.40 -0.55 8.40 8.93 1s5uG1 ALA 107 HA -0.21 0.32 1.10 -0.75 4.34 4.79 1s5uG1 ALA 107 HB3 -0.69 -0.03 -0.09 -0.04 1.41 0.56 1s5uG1 GLU 108 H -0.14 0.52 0.39 -0.55 8.60 8.82 1s5uG1 GLU 108 HA -0.06 0.28 1.04 -0.75 4.29 4.80 1s5uG1 GLU 108 HB2 -0.05 0.02 0.03 -0.04 2.09 2.05 1s5uG1 GLU 108 HB3 -0.05 -0.08 0.18 -0.04 1.99 2.00 1s5uG1 GLU 108 HG2 -0.03 -0.04 -0.22 -0.04 2.34 2.00 1s5uG1 GLU 108 HG3 -0.03 0.07 0.01 -0.04 2.34 2.34 1s5uG1 VAL 109 H -0.01 0.72 0.33 -0.55 8.24 8.73 1s5uG1 VAL 109 HA -0.04 0.26 1.27 -0.75 4.13 4.86 1s5uG1 VAL 109 HB -0.00 -0.03 0.15 -0.04 2.12 2.19 1s5uG1 VAL 109 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.72 1s5uG1 VAL 109 HG23 -0.16 0.00 -0.21 -0.04 0.95 0.54 1s5uG1 LEU 110 H -0.01 0.78 0.39 -0.55 8.37 8.98 1s5uG1 LEU 110 HA 0.01 0.16 0.86 -0.75 4.35 4.62 1s5uG1 LEU 110 HB2 -0.01 0.00 0.06 -0.04 1.64 1.65 1s5uG1 LEU 110 HB3 -0.00 -0.09 0.28 -0.04 1.64 1.78 1s5uG1 LEU 110 HG 0.01 -0.02 -0.26 -0.04 1.64 1.33 1s5uG1 LEU 110 HD13 -0.02 0.03 -0.11 -0.04 0.93 0.79 1s5uG1 LEU 110 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.76 1s5uG1 VAL 111 H 0.05 0.78 0.46 -0.55 8.24 8.98 1s5uG1 VAL 111 HA 0.05 0.18 1.09 -0.75 4.13 4.69 1s5uG1 VAL 111 HB 0.13 0.03 0.12 -0.04 2.12 2.35 1s5uG1 VAL 111 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 1s5uG1 VAL 111 HG23 -0.03 -0.01 -0.23 -0.04 0.95 0.64 1s5uG1 VAL 112 H 0.10 0.70 0.38 -0.55 8.24 8.86 1s5uG1 VAL 112 HA 0.09 0.21 1.23 -0.75 4.13 4.91 1s5uG1 VAL 112 HB 0.05 -0.01 0.04 -0.04 2.12 2.16 1s5uG1 VAL 112 HG13 0.03 0.05 -0.09 -0.04 0.97 0.92 1s5uG1 VAL 112 HG23 0.03 -0.04 -0.15 -0.04 0.95 0.75 1s5uG1 CYS 113 H 0.12 0.80 0.40 -0.55 8.50 9.27 1s5uG1 CYS 113 HA -0.08 0.15 0.75 -0.75 4.58 4.65 1s5uG1 CYS 113 HB2 0.24 -0.11 0.01 -0.04 2.97 3.07 1s5uG1 CYS 113 HB3 0.03 0.19 0.18 -0.04 2.97 3.33 1s5uG1 VAL 114 H -0.16 0.65 0.35 -0.55 8.24 8.53 1s5uG1 VAL 114 HA -0.04 0.22 0.80 -0.75 4.13 4.35 1s5uG1 VAL 114 HB -0.03 -0.09 -0.40 -0.04 2.12 1.57 1s5uG1 VAL 114 HG13 0.00 0.02 -0.59 -0.04 0.97 0.35 1s5uG1 VAL 114 HG23 -0.04 0.01 -0.43 -0.04 0.95 0.45 1s5uG1 ASP 115 H -0.04 0.36 0.16 -0.55 8.40 8.34 1s5uG1 ASP 115 HA -0.06 0.35 0.71 -0.75 4.63 4.88 1s5uG1 ASP 115 HB2 -0.03 0.07 0.13 -0.04 2.71 2.84 1s5uG1 ASP 115 HB3 -0.03 0.11 0.12 -0.04 2.70 2.85 1s5uG1 PRO 116 HA -0.03 0.08 0.29 -0.51 4.44 4.27 1s5uG1 PRO 116 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.21 1s5uG1 PRO 116 HB3 -0.02 0.02 -0.02 -0.04 2.02 1.96 1s5uG1 PRO 116 HG2 -0.04 0.04 -0.15 -0.04 2.03 1.84 1s5uG1 PRO 116 HG3 -0.06 0.05 -0.30 -0.04 2.03 1.67 1s5uG1 PRO 116 HD2 -0.04 0.09 0.16 -0.04 3.68 3.85 1s5uG1 PRO 116 HD3 -0.07 0.38 0.16 -0.04 3.65 4.08 1s5uG1 LEU 117 H -0.02 0.10 -0.18 -0.55 8.37 7.72 1s5uG1 LEU 117 HA -0.01 0.11 0.40 -0.75 4.35 4.09 1s5uG1 LEU 117 HB2 -0.01 0.02 0.09 -0.04 1.64 1.69 1s5uG1 LEU 117 HB3 -0.01 -0.10 0.11 -0.04 1.64 1.60 1s5uG1 LEU 117 HG -0.01 0.03 -0.24 -0.04 1.64 1.38 1s5uG1 LEU 117 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1s5uG1 LEU 117 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1s5uG1 LYS 118 H -0.01 0.05 -0.04 -0.55 8.42 7.86 1s5uG1 LYS 118 HA -0.01 0.22 0.73 -0.75 4.32 4.51 1s5uG1 LYS 118 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1s5uG1 LYS 118 HB3 -0.01 -0.03 0.00 -0.04 1.79 1.71 1s5uG1 LYS 118 HG2 -0.01 0.04 0.07 -0.04 1.46 1.53 1s5uG1 LYS 118 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 1s5uG1 LYS 118 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 1s5uG1 LYS 118 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.62 1s5uG1 LYS 118 HE2 -0.00 0.02 0.00 -0.04 2.99 2.96 1s5uG1 LYS 118 HE3 -0.00 0.00 0.00 -0.04 2.99 2.95 1s5uG1 MET 119 H -0.02 0.17 -0.50 -0.55 8.47 7.58 1s5uG1 MET 119 HA -0.02 0.24 0.22 -0.75 4.52 4.20 1s5uG1 MET 119 HB2 -0.01 0.05 -0.20 -0.04 2.15 1.95 1s5uG1 MET 119 HB3 -0.01 -0.07 0.05 -0.04 2.03 1.97 1s5uG1 MET 119 HG2 -0.02 -0.02 -0.10 -0.04 2.63 2.45 1s5uG1 MET 119 HG3 -0.01 0.16 -0.23 -0.04 2.56 2.44 1s5uG1 MET 119 HE3 -0.00 -0.02 -0.07 -0.04 2.10 1.96 1s5uG1 LYS 120 H -0.02 -0.02 -0.12 -0.55 8.42 7.71 1s5uG1 LYS 120 HA -0.01 0.23 0.87 -0.75 4.32 4.66 1s5uG1 LYS 120 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 1s5uG1 LYS 120 HB3 -0.01 0.06 -0.08 -0.04 1.79 1.72 1s5uG1 LYS 120 HG2 -0.01 -0.17 -0.02 -0.04 1.46 1.22 1s5uG1 LYS 120 HG3 -0.01 0.13 -0.21 -0.04 1.46 1.33 1s5uG1 LYS 120 HD2 -0.01 0.03 -0.02 -0.04 1.69 1.65 1s5uG1 LYS 120 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1s5uG1 LYS 120 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.85 1s5uG1 LYS 120 HE3 -0.01 0.05 -0.02 -0.04 2.99 2.97 1s5uG1 PRO 121 HA -0.00 0.29 0.53 -0.51 4.44 4.74 1s5uG1 PRO 121 HB2 -0.00 -0.04 0.07 -0.04 2.28 2.26 1s5uG1 PRO 121 HB3 0.00 0.01 0.07 -0.04 2.02 2.07 1s5uG1 PRO 121 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 1s5uG1 PRO 121 HG3 0.00 0.06 0.05 -0.04 2.03 2.10 1s5uG1 PRO 121 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 1s5uG1 PRO 121 HD3 -0.00 0.19 0.24 -0.04 3.65 4.03 1s5uG1 ARG 122 H -0.01 0.76 0.38 -0.55 8.46 9.03 1s5uG1 ARG 122 HA -0.01 0.04 0.66 -0.75 4.34 4.28 1s5uG1 ARG 122 HB2 -0.02 -0.04 0.07 -0.04 1.90 1.87 1s5uG1 ARG 122 HB3 -0.03 0.01 -0.12 -0.04 1.80 1.62 1s5uG1 ARG 122 HG2 -0.06 -0.14 -0.39 -0.04 1.67 1.04 1s5uG1 ARG 122 HG3 -0.05 0.07 -0.41 -0.04 1.67 1.23 1s5uG1 ARG 122 HD2 -0.05 -0.08 -0.11 -0.04 3.22 2.94 1s5uG1 ARG 122 HD3 -0.09 0.06 -0.21 -0.04 3.22 2.95 1s5uG1 ALA 123 H -0.01 0.06 0.11 -0.55 8.40 8.01 1s5uG1 ALA 123 HA 0.00 0.12 0.47 -0.75 4.34 4.17 1s5uG1 ALA 123 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1s5uG1 LEU 124 H 0.01 0.52 0.37 -0.55 8.37 8.72 1s5uG1 LEU 124 HA 0.01 0.07 0.43 -0.75 4.35 4.11 1s5uG1 LEU 124 HB2 0.01 0.04 0.12 -0.04 1.64 1.76 1s5uG1 LEU 124 HB3 0.02 -0.01 -0.06 -0.04 1.64 1.55 1s5uG1 LEU 124 HG 0.12 -0.03 -0.09 -0.04 1.64 1.60 1s5uG1 LEU 124 HD13 0.05 0.06 -0.27 -0.04 0.93 0.73 1s5uG1 LEU 124 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.73 1s5uG1 PRO 125 HA -0.00 0.09 0.49 -0.51 4.44 4.51 1s5uG1 PRO 125 HB2 -0.03 -0.15 0.09 -0.04 2.28 2.14 1s5uG1 PRO 125 HB3 0.00 0.07 0.13 -0.04 2.02 2.18 1s5uG1 PRO 125 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 1s5uG1 PRO 125 HG3 -0.05 0.19 0.06 -0.04 2.03 2.18 1s5uG1 PRO 125 HD2 -0.04 0.03 0.17 -0.04 3.68 3.80 1s5uG1 PRO 125 HD3 -0.05 0.22 0.20 -0.04 3.65 3.97 1s5uG1 LYS 126 H 0.02 0.20 0.20 -0.55 8.42 8.28 1s5uG1 LYS 126 HA 0.03 0.11 0.37 -0.75 4.32 4.08 1s5uG1 LYS 126 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 1s5uG1 LYS 126 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 1s5uG1 LYS 126 HG2 0.02 0.04 0.07 -0.04 1.46 1.55 1s5uG1 LYS 126 HG3 0.02 0.01 0.13 -0.04 1.46 1.58 1s5uG1 LYS 126 HD2 0.02 -0.00 0.04 -0.04 1.69 1.70 1s5uG1 LYS 126 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 1s5uG1 LYS 126 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 1s5uG1 LYS 126 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1s5uG1 SER 127 H 0.07 0.08 -0.28 -0.55 8.46 7.78 1s5uG1 SER 127 HA 0.13 0.09 0.36 -0.75 4.49 4.31 1s5uG1 SER 127 HB2 0.32 0.09 0.00 -0.04 3.95 4.32 1s5uG1 SER 127 HB3 0.14 -0.01 0.06 -0.04 3.93 4.08 1s5uG1 ILE 128 H 0.01 0.29 -0.33 -0.55 8.25 7.67 1s5uG1 ILE 128 HA -0.01 0.15 0.53 -0.75 4.18 4.10 1s5uG1 ILE 128 HB -0.07 0.10 0.05 -0.04 1.89 1.93 1s5uG1 ILE 128 HG12 -1.98 0.06 -0.08 -0.04 1.49 -0.55 1s5uG1 ILE 128 HG13 -0.49 -0.10 -0.04 -0.04 1.21 0.54 1s5uG1 ILE 128 HG23 0.05 0.00 -0.15 -0.04 0.93 0.79 1s5uG1 ILE 128 HD13 -0.14 -0.00 -0.05 -0.04 0.88 0.65 1s5uG1 VAL 129 H 0.06 0.41 -0.09 -0.55 8.24 8.06 1s5uG1 VAL 129 HA 0.10 0.01 0.34 -0.75 4.13 3.82 1s5uG1 VAL 129 HB 0.05 0.02 0.10 -0.04 2.12 2.24 1s5uG1 VAL 129 HG13 0.03 -0.00 -0.11 -0.04 0.97 0.85 1s5uG1 VAL 129 HG23 0.02 0.03 -0.12 -0.04 0.95 0.84 1s5uG1 ALA 130 H 0.09 0.63 -0.19 -0.55 8.40 8.37 1s5uG1 ALA 130 HA 0.05 0.04 0.39 -0.75 4.34 4.07 1s5uG1 ALA 130 HB3 0.05 -0.04 0.03 -0.04 1.41 1.42 1s5uG1 GLU 131 H 0.14 0.17 -0.45 -0.55 8.60 7.90 1s5uG1 GLU 131 HA -0.02 -0.04 0.43 -0.75 4.29 3.90 1s5uG1 GLU 131 HB2 0.26 0.02 0.17 -0.04 2.09 2.50 1s5uG1 GLU 131 HB3 0.16 0.05 0.21 -0.04 1.99 2.37 1s5uG1 GLU 131 HG2 0.08 0.14 0.06 -0.04 2.34 2.58 1s5uG1 GLU 131 HG3 -1.19 -0.07 -0.23 -0.04 2.34 0.80 1s5uG1 PHE 132 H 0.18 0.35 -0.37 -0.55 8.34 7.95 1s5uG1 PHE 132 HA 0.03 0.18 0.71 -0.75 4.62 4.78 1s5uG1 PHE 132 HB2 -0.05 0.04 0.04 -0.04 3.15 3.14 1s5uG1 PHE 132 HB3 -0.07 -0.03 0.03 -0.04 3.06 2.95 1s5uG1 PHE 132 HD2 -0.12 0.18 -0.00 -0.04 7.28 7.30 1s5uG1 PHE 132 HE2 -0.43 -0.04 -0.05 -0.04 7.38 6.82 1s5uG1 PHE 132 HZ -0.10 -0.03 -0.08 -0.04 7.32 7.06