============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 22 0.900 3.710 36.294 59.966 -99.200 -91.000 PHE 35 1.000 14.335 41.307 59.787 -99.200 -91.000 TYR 56 0.840 16.665 43.686 55.491 -99.200 -91.000 HIS 58 0.900 18.136 43.326 48.309 -99.200 -91.000 TRP 67 1.040 14.830 32.351 48.146 -99.200 -91.000 TRP6 67 1.020 13.686 32.274 50.218 -99.200 -91.000 PHE 78 1.000 20.703 34.449 64.683 -99.200 -91.000 HIS 82 0.900 16.911 24.786 64.235 -99.200 -91.000 TYR 99 0.840 -2.904 39.884 35.533 -99.200 -91.000 TRP 104 1.040 0.592 34.465 33.790 -99.200 -91.000 TRP6 104 1.020 -1.243 33.472 34.912 -99.200 -91.000 PHE 116 1.000 10.683 24.091 43.592 -99.200 -91.000 HIS 150 0.900 -8.620 36.307 36.062 -99.200 -91.000 TYR 152 0.840 -3.139 37.386 45.977 -99.200 -91.000 PHE 157 1.000 -7.339 27.663 44.124 -99.200 -91.000 HIS 181 0.900 -4.555 28.047 52.437 -99.200 -91.000 TRP 192 1.040 -5.483 48.018 47.270 -99.200 -91.000 TRP6 192 1.020 -7.088 47.030 45.839 -99.200 -91.000 PHE 198 1.000 -12.406 38.497 51.406 -99.200 -91.000 TYR 217 0.840 -0.390 24.687 66.658 -99.200 -91.000 TYR 225 0.840 0.581 12.342 63.385 -99.200 -91.000 PHE 231 1.000 -2.461 23.966 60.244 -99.200 -91.000 HIS 243 0.900 -25.556 33.790 52.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nffA1 SER 2 HA -0.00 -0.01 0.14 -0.75 4.49 3.86 1nffA1 SER 2 HB2 0.00 0.01 0.06 -0.04 3.95 3.98 1nffA1 SER 2 HB3 0.00 -0.04 0.04 -0.04 3.93 3.88 1nffA1 GLY 3 H -0.00 0.11 -0.01 -0.55 8.43 7.99 1nffA1 GLY 3 HA2 -0.01 0.32 0.76 -0.51 4.01 4.57 1nffA1 GLY 3 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 1nffA1 ARG 4 H -0.01 0.21 -0.30 -0.55 8.46 7.80 1nffA1 ARG 4 HA -0.01 0.04 0.41 -0.75 4.34 4.02 1nffA1 ARG 4 HB2 -0.00 0.05 0.00 -0.04 1.90 1.91 1nffA1 ARG 4 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.81 1nffA1 ARG 4 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1nffA1 ARG 4 HG3 0.00 -0.08 0.00 -0.04 1.67 1.55 1nffA1 ARG 4 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 1nffA1 ARG 4 HD3 0.01 0.07 -0.03 -0.04 3.22 3.22 1nffA1 LEU 5 H -0.02 0.56 -0.35 -0.55 8.37 8.02 1nffA1 LEU 5 HA -0.03 0.18 0.81 -0.75 4.35 4.55 1nffA1 LEU 5 HB2 -0.02 0.06 -0.25 -0.04 1.64 1.39 1nffA1 LEU 5 HB3 -0.02 -0.05 -0.03 -0.04 1.64 1.49 1nffA1 LEU 5 HG -0.02 -0.10 -0.33 -0.04 1.64 1.15 1nffA1 LEU 5 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1nffA1 LEU 5 HD23 -0.04 0.07 -0.19 -0.04 0.89 0.69 1nffA1 THR 6 H -0.02 0.33 -0.10 -0.55 8.28 7.93 1nffA1 THR 6 HA -0.03 0.30 0.46 -0.75 4.39 4.37 1nffA1 THR 6 HB -0.02 -0.03 0.09 -0.04 4.32 4.32 1nffA1 THR 6 HG23 -0.02 -0.03 0.16 -0.04 1.22 1.29 1nffA1 GLY 7 H -0.02 0.26 0.23 -0.55 8.43 8.35 1nffA1 GLY 7 HA2 -0.01 -0.03 0.36 -0.51 4.01 3.83 1nffA1 GLY 7 HA3 -0.04 0.11 0.65 -0.51 4.01 4.23 1nffA1 LYS 8 H -0.02 0.54 -0.32 -0.55 8.42 8.07 1nffA1 LYS 8 HA 0.12 0.10 0.68 -0.75 4.32 4.46 1nffA1 LYS 8 HB2 -0.00 0.17 0.04 -0.04 1.87 2.04 1nffA1 LYS 8 HB3 0.06 -0.08 -0.12 -0.04 1.79 1.60 1nffA1 LYS 8 HG2 -0.06 0.03 -0.24 -0.04 1.46 1.15 1nffA1 LYS 8 HG3 -0.03 -0.03 -0.08 -0.04 1.46 1.28 1nffA1 LYS 8 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 1nffA1 LYS 8 HD3 -0.18 0.01 -0.08 -0.04 1.68 1.39 1nffA1 LYS 8 HE2 -0.05 0.08 -0.03 -0.04 2.99 2.95 1nffA1 LYS 8 HE3 -0.07 0.02 -0.06 -0.04 2.99 2.83 1nffA1 VAL 9 H 0.50 0.13 0.18 -0.55 8.24 8.50 1nffA1 VAL 9 HA -0.04 0.29 1.04 -0.75 4.13 4.67 1nffA1 VAL 9 HB -0.15 -0.20 -0.06 -0.04 2.12 1.67 1nffA1 VAL 9 HG13 0.11 0.04 -0.02 -0.04 0.97 1.06 1nffA1 VAL 9 HG23 0.10 0.03 -0.17 -0.04 0.95 0.86 1nffA1 ALA 10 H -0.00 0.73 0.42 -0.55 8.40 9.00 1nffA1 ALA 10 HA 0.04 0.25 1.22 -0.75 4.34 5.09 1nffA1 ALA 10 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.27 1nffA1 LEU 11 H 0.07 0.67 0.40 -0.55 8.37 8.96 1nffA1 LEU 11 HA 0.12 0.40 1.05 -0.75 4.35 5.17 1nffA1 LEU 11 HB2 0.10 0.05 -0.00 -0.04 1.64 1.75 1nffA1 LEU 11 HB3 0.13 0.02 0.21 -0.04 1.64 1.96 1nffA1 LEU 11 HG 0.24 -0.13 -0.29 -0.04 1.64 1.41 1nffA1 LEU 11 HD13 0.03 0.04 -0.12 -0.04 0.93 0.84 1nffA1 LEU 11 HD23 0.30 -0.00 -0.14 -0.04 0.89 1.00 1nffA1 VAL 12 H 0.15 0.62 0.39 -0.55 8.24 8.85 1nffA1 VAL 12 HA 0.13 0.20 1.18 -0.75 4.13 4.89 1nffA1 VAL 12 HB 0.17 -0.04 0.10 -0.04 2.12 2.31 1nffA1 VAL 12 HG13 0.13 0.01 -0.14 -0.04 0.97 0.92 1nffA1 VAL 12 HG23 0.09 0.02 -0.25 -0.04 0.95 0.78 1nffA1 SER 13 H 0.16 0.53 0.37 -0.55 8.46 8.97 1nffA1 SER 13 HA -0.07 0.11 0.83 -0.75 4.49 4.60 1nffA1 SER 13 HB2 -0.08 -0.04 0.13 -0.04 3.95 3.92 1nffA1 SER 13 HB3 0.10 0.13 0.10 -0.04 3.93 4.22 1nffA1 GLY 14 H -0.03 0.31 0.35 -0.55 8.43 8.52 1nffA1 GLY 14 HA2 0.03 -0.12 0.50 -0.51 4.01 3.91 1nffA1 GLY 14 HA3 0.05 0.04 0.49 -0.51 4.01 4.08 1nffA1 GLY 15 H 0.16 0.45 -0.12 -0.55 8.43 8.38 1nffA1 GLY 15 HA2 0.04 0.00 0.23 -0.51 4.01 3.77 1nffA1 GLY 15 HA3 0.17 0.16 0.07 -0.51 4.01 3.90 1nffA1 ALA 16 H 0.13 -0.02 -0.39 -0.55 8.40 7.57 1nffA1 ALA 16 HA 0.13 0.25 0.38 -0.75 4.34 4.35 1nffA1 ALA 16 HB3 0.06 -0.04 -0.05 -0.04 1.41 1.34 1nffA1 ARG 17 H 0.01 0.22 -0.16 -0.55 8.46 7.98 1nffA1 ARG 17 HA -0.03 0.23 0.47 -0.75 4.34 4.25 1nffA1 ARG 17 HB2 -0.01 -0.01 0.17 -0.04 1.90 2.01 1nffA1 ARG 17 HB3 -0.00 0.08 -0.27 -0.04 1.80 1.56 1nffA1 ARG 17 HG2 0.01 -0.08 -0.12 -0.04 1.67 1.44 1nffA1 ARG 17 HG3 0.00 -0.01 -0.28 -0.04 1.67 1.34 1nffA1 ARG 17 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 1nffA1 ARG 17 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1nffA1 GLY 18 H -0.03 0.18 0.15 -0.55 8.43 8.19 1nffA1 GLY 18 HA2 -0.03 0.11 0.40 -0.51 4.01 3.97 1nffA1 GLY 18 HA3 -0.03 -0.00 0.45 -0.51 4.01 3.92 1nffA1 MET 19 H -0.07 0.15 0.20 -0.55 8.47 8.20 1nffA1 MET 19 HA -0.25 0.03 0.43 -0.75 4.52 3.98 1nffA1 MET 19 HB2 -0.08 0.02 0.15 -0.04 2.15 2.20 1nffA1 MET 19 HB3 -0.34 0.10 -0.06 -0.04 2.03 1.69 1nffA1 MET 19 HG2 -0.05 -0.00 0.06 -0.04 2.63 2.60 1nffA1 MET 19 HG3 -0.03 -0.07 0.00 -0.04 2.56 2.42 1nffA1 MET 19 HE3 0.05 0.01 -0.02 -0.04 2.10 2.09 1nffA1 GLY 20 H -0.12 0.15 -0.02 -0.55 8.43 7.89 1nffA1 GLY 20 HA2 -0.08 0.05 0.30 -0.51 4.01 3.78 1nffA1 GLY 20 HA3 -0.03 0.34 0.27 -0.51 4.01 4.07 1nffA1 ALA 21 H -0.10 0.35 -0.51 -0.55 8.40 7.59 1nffA1 ALA 21 HA -0.18 0.24 0.32 -0.75 4.34 3.96 1nffA1 ALA 21 HB3 -0.09 -0.00 -0.30 -0.04 1.41 0.98 1nffA1 SER 22 H -0.17 0.32 -0.37 -0.55 8.46 7.69 1nffA1 SER 22 HA -0.06 0.04 0.36 -0.75 4.49 4.07 1nffA1 SER 22 HB2 -0.09 -0.01 0.01 -0.04 3.95 3.82 1nffA1 SER 22 HB3 -0.20 0.12 0.05 -0.04 3.93 3.86 1nffA1 HIS 23 H -0.27 0.63 -0.18 -0.55 8.41 8.05 1nffA1 HIS 23 HA -0.02 -0.02 0.35 -0.75 4.63 4.18 1nffA1 HIS 23 HB2 -0.01 0.14 0.06 -0.04 3.26 3.41 1nffA1 HIS 23 HB3 -0.01 0.00 -0.07 -0.04 3.20 3.09 1nffA1 HIS 23 HD2 0.02 -0.01 -0.15 -0.04 6.97 6.78 1nffA1 HIS 23 HE1 0.00 -0.11 -0.24 -0.04 7.75 7.35 1nffA1 VAL 24 H -0.04 0.46 -0.22 -0.55 8.24 7.89 1nffA1 VAL 24 HA -0.03 0.05 0.32 -0.75 4.13 3.71 1nffA1 VAL 24 HB -0.30 0.09 0.09 -0.04 2.12 1.96 1nffA1 VAL 24 HG13 -0.40 0.00 -0.22 -0.04 0.97 0.31 1nffA1 VAL 24 HG23 -0.19 0.05 -0.04 -0.04 0.95 0.73 1nffA1 ARG 25 H -0.09 0.50 -0.16 -0.55 8.46 8.15 1nffA1 ARG 25 HA -0.06 0.07 0.35 -0.75 4.34 3.94 1nffA1 ARG 25 HB2 -0.05 0.03 0.12 -0.04 1.90 1.96 1nffA1 ARG 25 HB3 -0.04 -0.03 -0.03 -0.04 1.80 1.66 1nffA1 ARG 25 HG2 -0.08 0.01 -0.01 -0.04 1.67 1.55 1nffA1 ARG 25 HG3 -0.11 0.18 0.04 -0.04 1.67 1.73 1nffA1 ARG 25 HD2 -0.05 -0.08 -0.08 -0.04 3.22 2.97 1nffA1 ARG 25 HD3 -0.04 0.00 -0.04 -0.04 3.22 3.10 1nffA1 ALA 26 H 0.00 0.59 -0.18 -0.55 8.40 8.26 1nffA1 ALA 26 HA -0.00 0.01 0.35 -0.75 4.34 3.95 1nffA1 ALA 26 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 1nffA1 MET 27 H 0.00 0.58 -0.22 -0.55 8.47 8.28 1nffA1 MET 27 HA -0.01 0.03 0.40 -0.75 4.52 4.19 1nffA1 MET 27 HB2 -0.00 0.09 -0.00 -0.04 2.15 2.19 1nffA1 MET 27 HB3 -0.01 -0.01 -0.13 -0.04 2.03 1.84 1nffA1 MET 27 HG2 -0.02 -0.05 -0.14 -0.04 2.63 2.39 1nffA1 MET 27 HG3 0.01 0.16 -0.04 -0.04 2.56 2.64 1nffA1 MET 27 HE3 0.03 -0.03 -0.25 -0.04 2.10 1.81 1nffA1 VAL 28 H -0.02 0.53 -0.19 -0.55 8.24 8.00 1nffA1 VAL 28 HA -0.04 0.30 0.43 -0.75 4.13 4.07 1nffA1 VAL 28 HB -0.03 0.03 0.13 -0.04 2.12 2.21 1nffA1 VAL 28 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.82 1nffA1 VAL 28 HG23 -0.02 0.06 -0.05 -0.04 0.95 0.89 1nffA1 ALA 29 H -0.02 0.46 -0.28 -0.55 8.40 8.02 1nffA1 ALA 29 HA -0.01 0.01 0.42 -0.75 4.34 4.00 1nffA1 ALA 29 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 1nffA1 GLU 30 H -0.01 0.24 -0.53 -0.55 8.60 7.75 1nffA1 GLU 30 HA -0.01 0.41 0.78 -0.75 4.29 4.71 1nffA1 GLU 30 HB2 -0.01 0.09 0.07 -0.04 2.09 2.19 1nffA1 GLU 30 HB3 -0.01 -0.28 0.08 -0.04 1.99 1.73 1nffA1 GLU 30 HG2 -0.00 0.11 -0.06 -0.04 2.34 2.35 1nffA1 GLU 30 HG3 -0.00 -0.09 -0.07 -0.04 2.34 2.14 1nffA1 GLY 31 H -0.02 0.47 -0.52 -0.55 8.43 7.81 1nffA1 GLY 31 HA2 -0.03 0.03 0.26 -0.51 4.01 3.77 1nffA1 GLY 31 HA3 -0.02 -0.04 0.53 -0.51 4.01 3.97 1nffA1 ALA 32 H -0.04 0.41 -0.10 -0.55 8.40 8.13 1nffA1 ALA 32 HA -0.06 0.28 0.72 -0.75 4.34 4.52 1nffA1 ALA 32 HB3 -0.03 -0.05 -0.20 -0.04 1.41 1.08 1nffA1 LYS 33 H -0.17 0.55 0.38 -0.55 8.42 8.62 1nffA1 LYS 33 HA -0.41 0.28 0.87 -0.75 4.32 4.31 1nffA1 LYS 33 HB2 -0.64 -0.06 0.22 -0.04 1.87 1.35 1nffA1 LYS 33 HB3 -2.41 -0.00 0.06 -0.04 1.79 -0.60 1nffA1 LYS 33 HG2 -0.24 0.01 0.01 -0.04 1.46 1.19 1nffA1 LYS 33 HG3 -0.35 0.01 0.05 -0.04 1.46 1.12 1nffA1 LYS 33 HD2 -0.31 0.06 0.08 -0.04 1.69 1.48 1nffA1 LYS 33 HD3 -0.30 0.10 0.09 -0.04 1.68 1.53 1nffA1 LYS 33 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.83 1nffA1 LYS 33 HE3 -0.09 0.04 -0.09 -0.04 2.99 2.81 1nffA1 VAL 34 H -0.12 0.74 0.38 -0.55 8.24 8.69 1nffA1 VAL 34 HA 0.04 0.27 1.31 -0.75 4.13 5.00 1nffA1 VAL 34 HB 0.08 -0.02 0.00 -0.04 2.12 2.15 1nffA1 VAL 34 HG13 0.15 -0.05 -0.34 -0.04 0.97 0.68 1nffA1 VAL 34 HG23 -0.01 0.03 -0.41 -0.04 0.95 0.52 1nffA1 VAL 35 H 0.18 0.82 0.44 -0.55 8.24 9.12 1nffA1 VAL 35 HA 0.18 0.18 0.96 -0.75 4.13 4.69 1nffA1 VAL 35 HB 0.12 0.00 0.23 -0.04 2.12 2.42 1nffA1 VAL 35 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1nffA1 VAL 35 HG23 0.21 0.01 -0.10 -0.04 0.95 1.03 1nffA1 PHE 36 H -0.14 0.72 0.36 -0.55 8.34 8.73 1nffA1 PHE 36 HA 0.01 0.15 1.08 -0.75 4.62 5.11 1nffA1 PHE 36 HB2 0.07 -0.12 0.04 -0.04 3.15 3.09 1nffA1 PHE 36 HB3 0.07 0.04 -0.11 -0.04 3.06 3.01 1nffA1 PHE 36 HD2 0.15 -0.07 -0.32 -0.04 7.28 7.00 1nffA1 PHE 36 HE2 0.06 0.00 -0.21 -0.04 7.38 7.19 1nffA1 PHE 36 HZ 0.07 -0.01 -0.22 -0.04 7.32 7.11 1nffA1 GLY 37 H 0.01 0.55 0.37 -0.55 8.43 8.81 1nffA1 GLY 37 HA2 -0.50 0.45 1.12 -0.51 4.01 4.57 1nffA1 GLY 37 HA3 -0.32 0.02 0.30 -0.51 4.01 3.50 1nffA1 ASP 38 H -0.26 0.46 0.42 -0.55 8.40 8.48 1nffA1 ASP 38 HA -0.07 0.07 0.66 -0.75 4.63 4.54 1nffA1 ASP 38 HB2 0.24 0.09 -0.43 -0.04 2.71 2.56 1nffA1 ASP 38 HB3 0.22 0.05 -0.12 -0.04 2.70 2.80 1nffA1 ILE 39 H -0.03 0.10 0.21 -0.55 8.25 7.99 1nffA1 ILE 39 HA -0.29 0.22 0.88 -0.75 4.18 4.23 1nffA1 ILE 39 HB 0.03 0.06 0.12 -0.04 1.89 2.05 1nffA1 ILE 39 HG12 -0.02 -0.08 0.13 -0.04 1.49 1.47 1nffA1 ILE 39 HG13 0.01 0.02 -0.11 -0.04 1.21 1.10 1nffA1 ILE 39 HG23 -0.14 0.03 -0.07 -0.04 0.93 0.71 1nffA1 ILE 39 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1nffA1 LEU 40 H 0.05 -0.02 0.01 -0.55 8.37 7.87 1nffA1 LEU 40 HA 0.04 0.21 0.71 -0.75 4.35 4.55 1nffA1 LEU 40 HB2 0.02 -0.03 0.17 -0.04 1.64 1.76 1nffA1 LEU 40 HB3 0.00 0.00 0.12 -0.04 1.64 1.72 1nffA1 LEU 40 HG 0.02 -0.10 0.02 -0.04 1.64 1.55 1nffA1 LEU 40 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 1nffA1 LEU 40 HD23 0.02 0.05 -0.01 -0.04 0.89 0.90 1nffA1 ASP 41 H 0.11 0.43 -0.14 -0.55 8.40 8.26 1nffA1 ASP 41 HA 0.04 0.06 0.23 -0.75 4.63 4.21 1nffA1 ASP 41 HB2 0.09 0.02 0.05 -0.04 2.71 2.82 1nffA1 ASP 41 HB3 0.14 0.08 -0.04 -0.04 2.70 2.85 1nffA1 GLU 42 H -0.00 0.09 -0.14 -0.55 8.60 8.00 1nffA1 GLU 42 HA -0.03 0.14 0.37 -0.75 4.29 4.01 1nffA1 GLU 42 HB2 -0.02 -0.12 0.10 -0.04 2.09 2.01 1nffA1 GLU 42 HB3 -0.02 0.10 -0.01 -0.04 1.99 2.02 1nffA1 GLU 42 HG2 -0.00 0.06 0.03 -0.04 2.34 2.39 1nffA1 GLU 42 HG3 -0.01 0.07 0.03 -0.04 2.34 2.40 1nffA1 GLU 43 H -0.05 0.04 -0.14 -0.55 8.60 7.90 1nffA1 GLU 43 HA -0.05 0.09 0.42 -0.75 4.29 3.99 1nffA1 GLU 43 HB2 -0.04 -0.06 0.07 -0.04 2.09 2.02 1nffA1 GLU 43 HB3 -0.03 0.20 0.04 -0.04 1.99 2.16 1nffA1 GLU 43 HG2 -0.02 0.07 0.04 -0.04 2.34 2.39 1nffA1 GLU 43 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 1nffA1 GLY 44 H -0.26 0.37 -0.29 -0.55 8.43 7.70 1nffA1 GLY 44 HA2 -0.19 0.05 0.33 -0.51 4.01 3.69 1nffA1 GLY 44 HA3 -1.38 -0.02 0.19 -0.51 4.01 2.30 1nffA1 LYS 45 H -0.41 0.69 -0.02 -0.55 8.42 8.13 1nffA1 LYS 45 HA -0.09 0.04 0.41 -0.75 4.32 3.92 1nffA1 LYS 45 HB2 -0.08 0.10 0.14 -0.04 1.87 2.00 1nffA1 LYS 45 HB3 -0.02 0.00 0.01 -0.04 1.79 1.74 1nffA1 LYS 45 HG2 0.09 0.02 0.01 -0.04 1.46 1.54 1nffA1 LYS 45 HG3 -0.00 -0.05 0.03 -0.04 1.46 1.40 1nffA1 LYS 45 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1nffA1 LYS 45 HD3 0.06 -0.01 -0.03 -0.04 1.68 1.66 1nffA1 LYS 45 HE2 0.02 -0.02 -0.08 -0.04 2.99 2.87 1nffA1 LYS 45 HE3 0.05 -0.13 -0.14 -0.04 2.99 2.73 1nffA1 ALA 46 H -0.09 0.35 -0.34 -0.55 8.40 7.77 1nffA1 ALA 46 HA -0.01 0.02 0.38 -0.75 4.34 3.98 1nffA1 ALA 46 HB3 -0.03 0.05 0.12 -0.04 1.41 1.51 1nffA1 MET 47 H 0.01 0.46 -0.04 -0.55 8.47 8.35 1nffA1 MET 47 HA 0.02 0.03 0.49 -0.75 4.52 4.30 1nffA1 MET 47 HB2 -0.05 -0.02 0.06 -0.04 2.15 2.10 1nffA1 MET 47 HB3 -0.02 -0.03 0.10 -0.04 2.03 2.03 1nffA1 MET 47 HG2 0.11 0.13 0.15 -0.04 2.63 2.98 1nffA1 MET 47 HG3 0.12 0.03 -0.19 -0.04 2.56 2.49 1nffA1 MET 47 HE3 -0.64 0.02 -0.06 -0.04 2.10 1.38 1nffA1 ALA 48 H 0.16 0.34 -0.36 -0.55 8.40 7.99 1nffA1 ALA 48 HA 0.38 0.06 0.32 -0.75 4.34 4.35 1nffA1 ALA 48 HB3 0.15 0.03 0.06 -0.04 1.41 1.61 1nffA1 ALA 49 H 0.06 0.40 -0.26 -0.55 8.40 8.06 1nffA1 ALA 49 HA 0.05 0.06 0.44 -0.75 4.34 4.14 1nffA1 ALA 49 HB3 0.03 0.03 0.13 -0.04 1.41 1.55 1nffA1 GLU 50 H 0.04 0.22 -0.16 -0.55 8.60 8.15 1nffA1 GLU 50 HA 0.02 0.09 0.57 -0.75 4.29 4.22 1nffA1 GLU 50 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1nffA1 GLU 50 HB3 0.01 -0.04 0.09 -0.04 1.99 2.01 1nffA1 GLU 50 HG2 0.02 -0.00 0.20 -0.04 2.34 2.51 1nffA1 GLU 50 HG3 0.01 0.10 -0.06 -0.04 2.34 2.35 1nffA1 LEU 51 H 0.06 0.42 -0.21 -0.55 8.37 8.10 1nffA1 LEU 51 HA 0.03 0.04 0.49 -0.75 4.35 4.15 1nffA1 LEU 51 HB2 0.13 0.13 0.05 -0.04 1.64 1.91 1nffA1 LEU 51 HB3 0.06 -0.06 0.05 -0.04 1.64 1.64 1nffA1 LEU 51 HG 0.00 0.19 0.04 -0.04 1.64 1.84 1nffA1 LEU 51 HD13 -0.13 -0.03 -0.17 -0.04 0.93 0.56 1nffA1 LEU 51 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.73 1nffA1 ALA 52 H 0.06 0.15 -0.74 -0.55 8.40 7.33 1nffA1 ALA 52 HA 0.06 0.09 0.32 -0.75 4.34 4.06 1nffA1 ALA 52 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1nffA1 ASP 53 H 0.06 0.10 0.20 -0.55 8.40 8.21 1nffA1 ASP 53 HA 0.12 0.13 0.51 -0.75 4.63 4.63 1nffA1 ASP 53 HB2 0.07 0.02 0.08 -0.04 2.71 2.84 1nffA1 ASP 53 HB3 0.10 0.04 0.17 -0.04 2.70 2.97 1nffA1 ALA 54 H 0.08 0.39 -0.34 -0.55 8.40 7.98 1nffA1 ALA 54 HA -0.01 0.13 0.75 -0.75 4.34 4.46 1nffA1 ALA 54 HB3 0.01 0.04 0.12 -0.04 1.41 1.53 1nffA1 ALA 55 H 0.16 0.38 -0.15 -0.55 8.40 8.25 1nffA1 ALA 55 HA 0.27 0.28 0.96 -0.75 4.34 5.09 1nffA1 ALA 55 HB3 0.32 -0.04 -0.08 -0.04 1.41 1.57 1nffA1 ARG 56 H 0.30 0.59 0.41 -0.55 8.46 9.21 1nffA1 ARG 56 HA 0.07 0.17 0.91 -0.75 4.34 4.73 1nffA1 ARG 56 HB2 0.04 -0.07 0.05 -0.04 1.90 1.88 1nffA1 ARG 56 HB3 -0.06 -0.01 -0.02 -0.04 1.80 1.67 1nffA1 ARG 56 HG2 0.22 0.03 -0.44 -0.04 1.67 1.44 1nffA1 ARG 56 HG3 -0.22 0.01 -0.14 -0.04 1.67 1.28 1nffA1 ARG 56 HD2 -0.07 -0.07 -0.02 -0.04 3.22 3.01 1nffA1 ARG 56 HD3 0.02 0.08 -0.02 -0.04 3.22 3.26 1nffA1 TYR 57 H -0.07 0.18 0.16 -0.55 8.29 8.01 1nffA1 TYR 57 HA -1.05 0.34 1.04 -0.75 4.56 4.14 1nffA1 TYR 57 HB2 -0.65 0.09 -0.08 -0.04 3.06 2.37 1nffA1 TYR 57 HB3 -0.23 -0.03 -0.00 -0.04 2.98 2.68 1nffA1 TYR 57 HD2 -0.48 0.08 -0.20 -0.04 7.15 6.51 1nffA1 TYR 57 HE2 -0.02 -0.13 -0.24 -0.04 6.85 6.41 1nffA1 VAL 58 H -1.13 0.56 0.33 -0.55 8.24 7.45 1nffA1 VAL 58 HA -0.42 0.16 0.78 -0.75 4.13 3.90 1nffA1 VAL 58 HB -0.25 0.04 -0.05 -0.04 2.12 1.82 1nffA1 VAL 58 HG13 -0.20 0.02 -0.28 -0.04 0.97 0.47 1nffA1 VAL 58 HG23 -0.33 -0.01 -0.25 -0.04 0.95 0.32 1nffA1 HIS 59 H -0.18 0.19 0.12 -0.55 8.41 8.00 1nffA1 HIS 59 HA -0.25 0.08 0.65 -0.75 4.63 4.36 1nffA1 HIS 59 HB2 -0.06 0.00 0.11 -0.04 3.26 3.27 1nffA1 HIS 59 HB3 -0.12 0.03 0.15 -0.04 3.20 3.22 1nffA1 HIS 59 HD2 -0.09 -0.02 -0.23 -0.04 6.97 6.58 1nffA1 HIS 59 HE1 -0.01 0.01 0.07 -0.04 7.75 7.78 1nffA1 LEU 60 H -0.57 0.61 0.28 -0.55 8.37 8.14 1nffA1 LEU 60 HA -0.31 0.15 0.65 -0.75 4.35 4.08 1nffA1 LEU 60 HB2 -0.41 0.20 -0.27 -0.04 1.64 1.12 1nffA1 LEU 60 HB3 -0.42 -0.20 -0.03 -0.04 1.64 0.94 1nffA1 LEU 60 HG -0.73 -0.17 -0.46 -0.04 1.64 0.25 1nffA1 LEU 60 HD13 -0.98 0.06 -0.41 -0.04 0.93 -0.44 1nffA1 LEU 60 HD23 -1.04 0.02 -0.13 -0.04 0.89 -0.31 1nffA1 ASP 61 H -0.20 0.25 0.01 -0.55 8.40 7.91 1nffA1 ASP 61 HA -0.16 0.07 0.65 -0.75 4.63 4.44 1nffA1 ASP 61 HB2 0.00 0.06 0.06 -0.04 2.71 2.79 1nffA1 ASP 61 HB3 -0.02 0.02 0.19 -0.04 2.70 2.84 1nffA1 VAL 62 H -0.13 0.17 0.02 -0.55 8.24 7.75 1nffA1 VAL 62 HA -0.38 0.13 0.21 -0.75 4.13 3.33 1nffA1 VAL 62 HB 0.51 0.15 0.08 -0.04 2.12 2.83 1nffA1 VAL 62 HG13 -0.21 0.00 -0.02 -0.04 0.97 0.70 1nffA1 VAL 62 HG23 0.10 0.02 -0.09 -0.04 0.95 0.94 1nffA1 THR 63 H 0.04 -0.05 -0.60 -0.55 8.28 7.12 1nffA1 THR 63 HA 0.15 0.24 0.54 -0.75 4.39 4.57 1nffA1 THR 63 HB 0.07 0.04 0.04 -0.04 4.32 4.42 1nffA1 THR 63 HG23 0.06 0.02 -0.25 -0.04 1.22 1.01 1nffA1 GLN 64 H 0.08 0.48 -0.24 -0.55 8.47 8.25 1nffA1 GLN 64 HA 0.09 0.30 0.98 -0.75 4.36 4.97 1nffA1 GLN 64 HB2 0.02 -0.03 0.19 -0.04 2.15 2.29 1nffA1 GLN 64 HB3 0.05 -0.04 0.05 -0.04 2.02 2.04 1nffA1 GLN 64 HG2 0.04 0.11 -0.16 -0.04 2.40 2.36 1nffA1 GLN 64 HG3 0.03 -0.11 -0.10 -0.04 2.39 2.17 1nffA1 GLN 64 HE21 0.04 0.04 -0.01 -0.04 6.97 7.00 1nffA1 GLN 64 HE22 0.04 -0.04 -0.03 -0.04 7.69 7.62 1nffA1 PRO 65 HA 0.24 0.11 0.39 -0.51 4.44 4.67 1nffA1 PRO 65 HB2 0.04 0.07 -0.02 -0.04 2.28 2.33 1nffA1 PRO 65 HB3 0.03 0.09 0.08 -0.04 2.02 2.19 1nffA1 PRO 65 HG2 0.05 -0.05 0.11 -0.04 2.03 2.10 1nffA1 PRO 65 HG3 0.04 0.10 0.08 -0.04 2.03 2.21 1nffA1 PRO 65 HD2 0.07 0.09 0.29 -0.04 3.68 4.10 1nffA1 PRO 65 HD3 0.09 0.25 0.08 -0.04 3.65 4.04 1nffA1 ALA 66 H 0.07 0.13 -0.18 -0.55 8.40 7.87 1nffA1 ALA 66 HA 0.05 0.14 0.42 -0.75 4.34 4.19 1nffA1 ALA 66 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 1nffA1 GLN 67 H 0.04 0.16 -0.25 -0.55 8.47 7.88 1nffA1 GLN 67 HA -0.02 0.11 0.50 -0.75 4.36 4.19 1nffA1 GLN 67 HB2 -0.08 0.18 0.14 -0.04 2.15 2.34 1nffA1 GLN 67 HB3 -0.14 -0.02 0.07 -0.04 2.02 1.88 1nffA1 GLN 67 HG2 0.00 0.09 0.01 -0.04 2.40 2.46 1nffA1 GLN 67 HG3 0.01 -0.04 0.01 -0.04 2.39 2.33 1nffA1 GLN 67 HE21 0.12 -0.02 -0.00 -0.04 6.97 7.03 1nffA1 GLN 67 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 1nffA1 TRP 68 H 0.20 0.35 -0.23 -0.55 7.97 7.75 1nffA1 TRP 68 HA -0.04 -0.00 0.35 -0.75 4.62 4.18 1nffA1 TRP 68 HB2 -0.04 0.11 0.11 -0.04 3.23 3.37 1nffA1 TRP 68 HB3 -0.05 0.06 -0.09 -0.04 3.23 3.10 1nffA1 TRP 68 HD1 -0.03 0.01 -0.33 -0.04 7.22 6.83 1nffA1 TRP 68 HE1 -0.01 0.32 0.13 -0.04 10.20 10.59 1nffA1 TRP 68 HE3 -0.03 0.02 -0.04 -0.04 7.59 7.50 1nffA1 TRP 68 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 1nffA1 TRP 68 HZ3 -0.01 0.05 -0.10 -0.04 7.13 7.02 1nffA1 TRP 68 HH2 -0.00 -0.05 -0.03 -0.04 7.19 7.07 1nffA1 LYS 69 H 0.16 0.46 -0.15 -0.55 8.42 8.33 1nffA1 LYS 69 HA 0.08 0.10 0.40 -0.75 4.32 4.14 1nffA1 LYS 69 HB2 0.05 0.04 0.12 -0.04 1.87 2.04 1nffA1 LYS 69 HB3 0.04 0.08 0.12 -0.04 1.79 1.99 1nffA1 LYS 69 HG2 0.01 -0.03 -0.14 -0.04 1.46 1.26 1nffA1 LYS 69 HG3 0.02 0.04 0.07 -0.04 1.46 1.54 1nffA1 LYS 69 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.65 1nffA1 LYS 69 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 1nffA1 LYS 69 HE2 -0.00 0.04 -0.01 -0.04 2.99 2.98 1nffA1 LYS 69 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1nffA1 ALA 70 H 0.03 0.38 -0.27 -0.55 8.40 8.00 1nffA1 ALA 70 HA -0.01 0.04 0.43 -0.75 4.34 4.04 1nffA1 ALA 70 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 1nffA1 ALA 71 H -0.02 0.45 -0.26 -0.55 8.40 8.03 1nffA1 ALA 71 HA -0.08 0.01 0.36 -0.75 4.34 3.88 1nffA1 ALA 71 HB3 -0.09 0.02 0.00 -0.04 1.41 1.30 1nffA1 VAL 72 H 0.08 0.50 -0.18 -0.55 8.24 8.09 1nffA1 VAL 72 HA 0.05 0.04 0.41 -0.75 4.13 3.88 1nffA1 VAL 72 HB 0.05 0.07 0.14 -0.04 2.12 2.34 1nffA1 VAL 72 HG13 0.01 0.03 -0.11 -0.04 0.97 0.86 1nffA1 VAL 72 HG23 0.13 0.06 -0.13 -0.04 0.95 0.97 1nffA1 ASP 73 H 0.01 0.61 -0.09 -0.55 8.40 8.38 1nffA1 ASP 73 HA -0.01 0.02 0.38 -0.75 4.63 4.26 1nffA1 ASP 73 HB2 -0.02 0.07 0.15 -0.04 2.71 2.87 1nffA1 ASP 73 HB3 -0.02 -0.05 0.00 -0.04 2.70 2.59 1nffA1 THR 74 H -0.03 0.43 -0.41 -0.55 8.28 7.71 1nffA1 THR 74 HA -0.08 -0.01 0.39 -0.75 4.39 3.93 1nffA1 THR 74 HB -0.07 0.18 0.13 -0.04 4.32 4.52 1nffA1 THR 74 HG23 -0.12 -0.02 -0.16 -0.04 1.22 0.88 1nffA1 ALA 75 H -0.01 0.44 -0.17 -0.55 8.40 8.12 1nffA1 ALA 75 HA 0.05 0.00 0.36 -0.75 4.34 4.00 1nffA1 ALA 75 HB3 0.07 0.03 0.06 -0.04 1.41 1.54 1nffA1 VAL 76 H -0.01 0.55 -0.15 -0.55 8.24 8.08 1nffA1 VAL 76 HA 0.00 -0.01 0.34 -0.75 4.13 3.72 1nffA1 VAL 76 HB -0.02 0.02 0.07 -0.04 2.12 2.15 1nffA1 VAL 76 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.70 1nffA1 VAL 76 HG23 -0.02 0.02 -0.09 -0.04 0.95 0.82 1nffA1 THR 77 H -0.05 0.61 -0.11 -0.55 8.28 8.18 1nffA1 THR 77 HA -0.04 0.05 0.45 -0.75 4.39 4.09 1nffA1 THR 77 HB -0.06 -0.07 0.03 -0.04 4.32 4.18 1nffA1 THR 77 HG23 -0.04 0.03 0.05 -0.04 1.22 1.23 1nffA1 ALA 78 H -0.19 0.59 -0.08 -0.55 8.40 8.17 1nffA1 ALA 78 HA -0.24 0.04 0.55 -0.75 4.34 3.94 1nffA1 ALA 78 HB3 -0.63 -0.02 0.05 -0.04 1.41 0.77 1nffA1 PHE 79 H -0.10 0.49 -0.07 -0.55 8.34 8.11 1nffA1 PHE 79 HA 0.01 0.20 0.99 -0.75 4.62 5.08 1nffA1 PHE 79 HB2 0.00 0.16 0.11 -0.04 3.15 3.37 1nffA1 PHE 79 HB3 0.02 -0.03 0.13 -0.04 3.06 3.14 1nffA1 PHE 79 HD2 0.02 0.03 -0.05 -0.04 7.28 7.25 1nffA1 PHE 79 HE2 0.03 0.01 -0.20 -0.04 7.38 7.18 1nffA1 PHE 79 HZ 0.04 -0.02 -0.39 -0.04 7.32 6.91 1nffA1 GLY 80 H 0.04 0.34 -0.11 -0.55 8.43 8.16 1nffA1 GLY 80 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 1nffA1 GLY 80 HA3 0.07 0.06 0.54 -0.51 4.01 4.18 1nffA1 GLY 81 H 0.05 0.29 -0.13 -0.55 8.43 8.10 1nffA1 GLY 81 HA2 -0.04 -0.01 0.30 -0.51 4.01 3.74 1nffA1 GLY 81 HA3 -0.07 0.15 0.43 -0.51 4.01 4.01 1nffA1 LEU 82 H -0.31 0.33 0.05 -0.55 8.37 7.90 1nffA1 LEU 82 HA -0.23 0.10 0.64 -0.75 4.35 4.12 1nffA1 LEU 82 HB2 -0.05 0.00 -0.24 -0.04 1.64 1.32 1nffA1 LEU 82 HB3 -0.08 -0.02 0.01 -0.04 1.64 1.51 1nffA1 LEU 82 HG -0.03 0.02 -0.28 -0.04 1.64 1.31 1nffA1 LEU 82 HD13 0.01 0.02 -0.09 -0.04 0.93 0.83 1nffA1 LEU 82 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 1nffA1 HIS 83 H -0.18 0.56 0.35 -0.55 8.41 8.60 1nffA1 HIS 83 HA -0.00 0.30 1.07 -0.75 4.63 5.24 1nffA1 HIS 83 HB2 -0.01 -0.01 0.05 -0.04 3.26 3.25 1nffA1 HIS 83 HB3 -0.01 0.05 0.07 -0.04 3.20 3.26 1nffA1 HIS 83 HD2 0.00 0.15 -0.09 -0.04 6.97 6.98 1nffA1 HIS 83 HE1 0.02 0.13 -0.07 -0.04 7.75 7.78 1nffA1 VAL 84 H 0.02 0.32 0.40 -0.55 8.24 8.43 1nffA1 VAL 84 HA 0.02 0.38 1.17 -0.75 4.13 4.94 1nffA1 VAL 84 HB 0.03 -0.12 0.04 -0.04 2.12 2.03 1nffA1 VAL 84 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.76 1nffA1 VAL 84 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 1nffA1 LEU 85 H 0.01 0.70 0.42 -0.55 8.37 8.95 1nffA1 LEU 85 HA 0.07 0.23 1.08 -0.75 4.35 4.97 1nffA1 LEU 85 HB2 0.02 0.05 -0.06 -0.04 1.64 1.61 1nffA1 LEU 85 HB3 -0.01 0.00 0.11 -0.04 1.64 1.71 1nffA1 LEU 85 HG 0.04 -0.11 -0.39 -0.04 1.64 1.14 1nffA1 LEU 85 HD13 0.24 0.03 -0.05 -0.04 0.93 1.11 1nffA1 LEU 85 HD23 -0.15 0.00 -0.25 -0.04 0.89 0.45 1nffA1 VAL 86 H 0.10 0.68 0.34 -0.55 8.24 8.81 1nffA1 VAL 86 HA 0.02 0.32 1.07 -0.75 4.13 4.79 1nffA1 VAL 86 HB 0.09 -0.11 0.26 -0.04 2.12 2.32 1nffA1 VAL 86 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.83 1nffA1 VAL 86 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.74 1nffA1 ASN 87 H 0.05 0.66 0.16 -0.55 8.53 8.85 1nffA1 ASN 87 HA 0.22 -0.05 0.64 -0.75 4.76 4.82 1nffA1 ASN 87 HB2 0.03 0.08 0.23 -0.04 2.88 3.18 1nffA1 ASN 87 HB3 0.07 0.01 0.21 -0.04 2.79 3.04 1nffA1 ASN 87 HD21 -0.16 0.02 -0.01 -0.04 7.03 6.84 1nffA1 ASN 87 HD22 -0.03 0.00 -0.05 -0.04 7.74 7.61 1nffA1 ASN 88 H 0.15 0.21 0.27 -0.55 8.53 8.61 1nffA1 ASN 88 HA 0.09 0.19 0.83 -0.75 4.76 5.12 1nffA1 ASN 88 HB2 0.18 -0.02 -0.09 -0.04 2.88 2.91 1nffA1 ASN 88 HB3 0.14 0.25 0.13 -0.04 2.79 3.27 1nffA1 ASN 88 HD21 0.04 -0.22 -0.02 -0.04 7.03 6.79 1nffA1 ASN 88 HD22 0.18 0.07 -0.04 -0.04 7.74 7.92 1nffA1 ALA 89 H 0.12 -0.05 -0.07 -0.55 8.40 7.85 1nffA1 ALA 89 HA 0.06 -0.04 0.38 -0.75 4.34 3.99 1nffA1 ALA 89 HB3 0.06 -0.04 -0.00 -0.04 1.41 1.38 1nffA1 GLY 90 H 0.07 0.16 0.27 -0.55 8.43 8.39 1nffA1 GLY 90 HA2 0.08 0.02 0.35 -0.51 4.01 3.96 1nffA1 GLY 90 HA3 0.10 0.20 0.34 -0.51 4.01 4.14 1nffA1 ILE 91 H 0.13 0.24 0.19 -0.55 8.25 8.26 1nffA1 ILE 91 HA 0.10 0.19 0.92 -0.75 4.18 4.64 1nffA1 ILE 91 HB 0.08 0.03 0.04 -0.04 1.89 2.00 1nffA1 ILE 91 HG12 0.09 -0.05 0.02 -0.04 1.49 1.50 1nffA1 ILE 91 HG13 0.13 0.01 -0.26 -0.04 1.21 1.04 1nffA1 ILE 91 HG23 0.06 -0.01 -0.17 -0.04 0.93 0.77 1nffA1 ILE 91 HD13 0.06 0.00 -0.19 -0.04 0.88 0.71 1nffA1 LEU 92 H 0.09 0.24 0.16 -0.55 8.37 8.31 1nffA1 LEU 92 HA 0.07 0.16 0.97 -0.75 4.35 4.79 1nffA1 LEU 92 HB2 -0.14 0.03 -0.07 -0.04 1.64 1.42 1nffA1 LEU 92 HB3 0.07 0.02 0.14 -0.04 1.64 1.82 1nffA1 LEU 92 HG 0.06 -0.02 -0.34 -0.04 1.64 1.30 1nffA1 LEU 92 HD13 -0.66 -0.01 0.01 -0.04 0.93 0.23 1nffA1 LEU 92 HD23 0.15 0.03 -0.05 -0.04 0.89 0.98 1nffA1 ASN 93 H 0.12 0.24 0.19 -0.55 8.53 8.54 1nffA1 ASN 93 HA 0.06 0.20 0.75 -0.75 4.76 5.01 1nffA1 ASN 93 HB2 0.20 0.03 0.12 -0.04 2.88 3.19 1nffA1 ASN 93 HB3 0.11 0.05 -0.01 -0.04 2.79 2.90 1nffA1 ASN 93 HD21 0.17 0.15 -0.03 -0.04 7.03 7.28 1nffA1 ASN 93 HD22 0.11 0.01 -0.06 -0.04 7.74 7.76 1nffA1 ILE 94 H 0.08 0.23 0.21 -0.55 8.25 8.23 1nffA1 ILE 94 HA -0.05 0.14 1.00 -0.75 4.18 4.51 1nffA1 ILE 94 HB 0.00 0.16 0.22 -0.04 1.89 2.24 1nffA1 ILE 94 HG12 -0.07 -0.07 0.03 -0.04 1.49 1.33 1nffA1 ILE 94 HG13 -0.02 -0.02 -0.21 -0.04 1.21 0.92 1nffA1 ILE 94 HG23 0.09 -0.02 -0.21 -0.04 0.93 0.76 1nffA1 ILE 94 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.77 1nffA1 GLY 95 H -0.10 0.69 0.27 -0.55 8.43 8.74 1nffA1 GLY 95 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 1nffA1 GLY 95 HA3 0.22 0.11 0.57 -0.51 4.01 4.40 1nffA1 THR 96 H 0.08 0.15 0.17 -0.55 8.28 8.13 1nffA1 THR 96 HA 0.12 0.06 0.60 -0.75 4.39 4.42 1nffA1 THR 96 HB 0.07 0.00 0.20 -0.04 4.32 4.56 1nffA1 THR 96 HG23 0.05 0.05 0.10 -0.04 1.22 1.37 1nffA1 ILE 97 H 0.12 0.16 0.21 -0.55 8.25 8.18 1nffA1 ILE 97 HA 0.02 0.09 0.37 -0.75 4.18 3.91 1nffA1 ILE 97 HB -0.03 -0.03 0.15 -0.04 1.89 1.94 1nffA1 ILE 97 HG12 -0.46 0.04 0.08 -0.04 1.49 1.11 1nffA1 ILE 97 HG13 -0.12 -0.13 0.17 -0.04 1.21 1.09 1nffA1 ILE 97 HG23 -0.09 0.04 -0.08 -0.04 0.93 0.75 1nffA1 ILE 97 HD13 -0.14 0.03 0.05 -0.04 0.88 0.78 1nffA1 GLU 98 H 0.04 -0.04 -0.20 -0.55 8.60 7.86 1nffA1 GLU 98 HA 0.01 0.19 0.48 -0.75 4.29 4.22 1nffA1 GLU 98 HB2 0.03 -0.10 0.07 -0.04 2.09 2.05 1nffA1 GLU 98 HB3 0.02 0.08 -0.03 -0.04 1.99 2.01 1nffA1 GLU 98 HG2 0.00 0.06 0.01 -0.04 2.34 2.38 1nffA1 GLU 98 HG3 -0.00 0.05 -0.01 -0.04 2.34 2.33 1nffA1 ASP 99 H 0.07 -0.10 -0.13 -0.55 8.40 7.69 1nffA1 ASP 99 HA 0.05 0.20 0.58 -0.75 4.63 4.70 1nffA1 ASP 99 HB2 0.08 -0.17 0.10 -0.04 2.71 2.68 1nffA1 ASP 99 HB3 0.06 0.05 0.07 -0.04 2.70 2.83 1nffA1 TYR 100 H 0.22 0.55 -0.21 -0.55 8.29 8.30 1nffA1 TYR 100 HA 0.07 -0.03 0.38 -0.75 4.56 4.22 1nffA1 TYR 100 HB2 0.13 0.07 -0.24 -0.04 3.06 2.98 1nffA1 TYR 100 HB3 0.09 0.06 -0.06 -0.04 2.98 3.04 1nffA1 TYR 100 HD2 0.14 0.11 -0.19 -0.04 7.15 7.17 1nffA1 TYR 100 HE2 0.44 -0.00 -0.19 -0.04 6.85 7.06 1nffA1 ALA 101 H -0.10 0.08 0.23 -0.55 8.40 8.06 1nffA1 ALA 101 HA -0.06 0.21 0.56 -0.75 4.34 4.29 1nffA1 ALA 101 HB3 -0.07 -0.00 0.16 -0.04 1.41 1.46 1nffA1 LEU 102 H -0.05 0.27 0.21 -0.55 8.37 8.25 1nffA1 LEU 102 HA -0.01 0.10 0.41 -0.75 4.35 4.09 1nffA1 LEU 102 HB2 -0.01 0.00 0.13 -0.04 1.64 1.73 1nffA1 LEU 102 HB3 0.03 0.03 0.05 -0.04 1.64 1.70 1nffA1 LEU 102 HG -0.04 0.06 0.11 -0.04 1.64 1.73 1nffA1 LEU 102 HD13 -0.03 0.02 0.03 -0.04 0.93 0.91 1nffA1 LEU 102 HD23 -0.12 0.01 0.01 -0.04 0.89 0.74 1nffA1 THR 103 H -0.03 0.12 -0.19 -0.55 8.28 7.64 1nffA1 THR 103 HA 0.03 0.12 0.43 -0.75 4.39 4.22 1nffA1 THR 103 HB 0.00 0.04 0.01 -0.04 4.32 4.33 1nffA1 THR 103 HG23 0.01 0.02 0.03 -0.04 1.22 1.24 1nffA1 GLU 104 H -0.12 0.19 -0.33 -0.55 8.60 7.79 1nffA1 GLU 104 HA -0.02 0.07 0.44 -0.75 4.29 4.03 1nffA1 GLU 104 HB2 -0.51 0.20 0.12 -0.04 2.09 1.86 1nffA1 GLU 104 HB3 -0.07 -0.04 -0.03 -0.04 1.99 1.81 1nffA1 GLU 104 HG2 -0.07 -0.06 0.05 -0.04 2.34 2.22 1nffA1 GLU 104 HG3 -0.02 0.05 0.07 -0.04 2.34 2.39 1nffA1 TRP 105 H -0.07 0.42 -0.17 -0.55 7.97 7.60 1nffA1 TRP 105 HA 0.16 -0.04 0.39 -0.75 4.62 4.38 1nffA1 TRP 105 HB2 0.05 -0.01 0.02 -0.04 3.23 3.24 1nffA1 TRP 105 HB3 -0.06 0.13 0.16 -0.04 3.23 3.43 1nffA1 TRP 105 HD1 0.03 0.03 -0.13 -0.04 7.22 7.11 1nffA1 TRP 105 HE1 0.04 0.04 -0.07 -0.04 10.20 10.17 1nffA1 TRP 105 HE3 0.46 -0.12 -0.08 -0.04 7.59 7.81 1nffA1 TRP 105 HZ2 0.05 0.05 -0.04 -0.04 7.44 7.45 1nffA1 TRP 105 HZ3 0.15 -0.02 -0.38 -0.04 7.13 6.83 1nffA1 TRP 105 HH2 0.06 0.05 -0.04 -0.04 7.19 7.21 1nffA1 GLN 106 H 0.20 0.60 -0.10 -0.55 8.47 8.62 1nffA1 GLN 106 HA -0.03 0.04 0.40 -0.75 4.36 4.03 1nffA1 GLN 106 HB2 0.08 0.06 0.17 -0.04 2.15 2.42 1nffA1 GLN 106 HB3 0.05 -0.01 -0.01 -0.04 2.02 2.01 1nffA1 GLN 106 HG2 0.28 0.04 0.05 -0.04 2.40 2.72 1nffA1 GLN 106 HG3 0.11 -0.01 0.01 -0.04 2.39 2.46 1nffA1 GLN 106 HE21 0.09 0.02 -0.00 -0.04 6.97 7.04 1nffA1 GLN 106 HE22 0.08 0.01 -0.00 -0.04 7.69 7.74 1nffA1 ARG 107 H 0.02 0.55 -0.20 -0.55 8.46 8.27 1nffA1 ARG 107 HA 0.01 0.04 0.43 -0.75 4.34 4.06 1nffA1 ARG 107 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 1nffA1 ARG 107 HB3 0.02 0.04 0.14 -0.04 1.80 1.97 1nffA1 ARG 107 HG2 0.03 0.00 -0.03 -0.04 1.67 1.63 1nffA1 ARG 107 HG3 0.03 -0.05 -0.21 -0.04 1.67 1.40 1nffA1 ARG 107 HD2 0.02 -0.05 0.11 -0.04 3.22 3.27 1nffA1 ARG 107 HD3 0.02 0.05 0.02 -0.04 3.22 3.27 1nffA1 ILE 108 H -0.01 0.59 -0.16 -0.55 8.25 8.13 1nffA1 ILE 108 HA 0.03 -0.03 0.47 -0.75 4.18 3.89 1nffA1 ILE 108 HB 0.11 0.02 0.04 -0.04 1.89 2.03 1nffA1 ILE 108 HG12 0.04 0.06 -0.11 -0.04 1.49 1.44 1nffA1 ILE 108 HG13 0.11 -0.07 0.06 -0.04 1.21 1.27 1nffA1 ILE 108 HG23 -0.05 0.02 -0.04 -0.04 0.93 0.82 1nffA1 ILE 108 HD13 0.29 -0.03 -0.10 -0.04 0.88 0.99 1nffA1 LEU 109 H -0.22 0.49 -0.22 -0.55 8.37 7.87 1nffA1 LEU 109 HA -0.21 0.03 0.46 -0.75 4.35 3.88 1nffA1 LEU 109 HB2 -0.31 0.14 0.19 -0.04 1.64 1.62 1nffA1 LEU 109 HB3 -0.16 -0.01 -0.02 -0.04 1.64 1.41 1nffA1 LEU 109 HG -0.33 -0.02 0.02 -0.04 1.64 1.28 1nffA1 LEU 109 HD13 -1.32 0.03 -0.01 -0.04 0.93 -0.41 1nffA1 LEU 109 HD23 -0.21 -0.00 -0.04 -0.04 0.89 0.60 1nffA1 ASP 110 H -0.05 0.52 -0.17 -0.55 8.40 8.16 1nffA1 ASP 110 HA 0.01 0.02 0.40 -0.75 4.63 4.31 1nffA1 ASP 110 HB2 0.01 0.10 0.19 -0.04 2.71 2.98 1nffA1 ASP 110 HB3 0.04 -0.05 -0.00 -0.04 2.70 2.64 1nffA1 VAL 111 H 0.02 0.52 -0.09 -0.55 8.24 8.13 1nffA1 VAL 111 HA 0.07 0.04 0.47 -0.75 4.13 3.97 1nffA1 VAL 111 HB 0.05 -0.00 0.13 -0.04 2.12 2.25 1nffA1 VAL 111 HG13 0.06 -0.01 -0.26 -0.04 0.97 0.72 1nffA1 VAL 111 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 1nffA1 ASN 112 H 0.02 0.43 0.10 -0.55 8.53 8.53 1nffA1 ASN 112 HA 0.04 0.17 0.49 -0.75 4.76 4.71 1nffA1 ASN 112 HB2 -0.02 0.20 0.17 -0.04 2.88 3.19 1nffA1 ASN 112 HB3 -0.04 0.02 0.03 -0.04 2.79 2.75 1nffA1 ASN 112 HD21 0.26 0.30 0.20 -0.04 7.03 7.75 1nffA1 ASN 112 HD22 -0.05 -0.01 0.08 -0.04 7.74 7.72 1nffA1 LEU 113 H -0.01 0.29 -0.21 -0.55 8.37 7.89 1nffA1 LEU 113 HA -0.00 0.24 0.99 -0.75 4.35 4.82 1nffA1 LEU 113 HB2 -0.06 -0.04 0.05 -0.04 1.64 1.56 1nffA1 LEU 113 HB3 -0.06 0.16 0.26 -0.04 1.64 1.96 1nffA1 LEU 113 HG -0.03 -0.00 -0.21 -0.04 1.64 1.36 1nffA1 LEU 113 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1nffA1 LEU 113 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1nffA1 THR 114 H 0.01 0.60 0.20 -0.55 8.28 8.54 1nffA1 THR 114 HA 0.11 0.02 0.42 -0.75 4.39 4.18 1nffA1 THR 114 HB 0.06 0.21 0.27 -0.04 4.32 4.82 1nffA1 THR 114 HG23 0.10 -0.01 -0.03 -0.04 1.22 1.25 1nffA1 GLY 115 H 0.09 0.30 -0.29 -0.55 8.43 7.98 1nffA1 GLY 115 HA2 0.26 0.26 0.34 -0.51 4.01 4.36 1nffA1 GLY 115 HA3 0.20 0.09 0.22 -0.51 4.01 4.01 1nffA1 VAL 116 H 0.08 0.23 -0.54 -0.55 8.24 7.47 1nffA1 VAL 116 HA 0.04 -0.02 0.43 -0.75 4.13 3.83 1nffA1 VAL 116 HB 0.04 0.16 0.11 -0.04 2.12 2.39 1nffA1 VAL 116 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.81 1nffA1 VAL 116 HG23 0.05 0.00 0.03 -0.04 0.95 0.99 1nffA1 PHE 117 H 0.14 0.46 -0.12 -0.55 8.34 8.26 1nffA1 PHE 117 HA -0.12 0.04 0.39 -0.75 4.62 4.18 1nffA1 PHE 117 HB2 -0.05 0.01 0.08 -0.04 3.15 3.15 1nffA1 PHE 117 HB3 -0.06 0.08 0.14 -0.04 3.06 3.18 1nffA1 PHE 117 HD2 -0.06 0.00 -0.01 -0.04 7.28 7.17 1nffA1 PHE 117 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.27 1nffA1 PHE 117 HZ -0.04 0.02 -0.04 -0.04 7.32 7.23 1nffA1 LEU 118 H -0.10 0.69 -0.13 -0.55 8.37 8.29 1nffA1 LEU 118 HA -0.48 -0.01 0.37 -0.75 4.35 3.47 1nffA1 LEU 118 HB2 -0.16 0.21 0.10 -0.04 1.64 1.75 1nffA1 LEU 118 HB3 -0.28 -0.13 -0.06 -0.04 1.64 1.12 1nffA1 LEU 118 HG 0.04 0.26 0.00 -0.04 1.64 1.91 1nffA1 LEU 118 HD13 0.17 0.02 -0.20 -0.04 0.93 0.89 1nffA1 LEU 118 HD23 -0.07 -0.04 -0.03 -0.04 0.89 0.71 1nffA1 GLY 119 H -0.79 0.45 -0.32 -0.55 8.43 7.23 1nffA1 GLY 119 HA2 -2.79 -0.03 0.36 -0.51 4.01 1.04 1nffA1 GLY 119 HA3 -1.47 0.03 0.27 -0.51 4.01 2.32 1nffA1 ILE 120 H -0.42 0.47 -0.18 -0.55 8.25 7.57 1nffA1 ILE 120 HA -0.22 0.02 0.32 -0.75 4.18 3.55 1nffA1 ILE 120 HB -0.22 0.11 0.14 -0.04 1.89 1.88 1nffA1 ILE 120 HG12 -0.08 -0.03 -0.05 -0.04 1.49 1.29 1nffA1 ILE 120 HG13 -0.13 0.20 0.06 -0.04 1.21 1.30 1nffA1 ILE 120 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.66 1nffA1 ILE 120 HD13 0.05 -0.03 -0.11 -0.04 0.88 0.75 1nffA1 ARG 121 H -0.56 0.54 -0.14 -0.55 8.46 7.76 1nffA1 ARG 121 HA -0.28 0.02 0.35 -0.75 4.34 3.67 1nffA1 ARG 121 HB2 -0.45 0.10 0.12 -0.04 1.90 1.63 1nffA1 ARG 121 HB3 -0.30 -0.06 -0.02 -0.04 1.80 1.38 1nffA1 ARG 121 HG2 -0.65 -0.03 0.01 -0.04 1.67 0.96 1nffA1 ARG 121 HG3 -1.26 0.25 0.04 -0.04 1.67 0.66 1nffA1 ARG 121 HD2 -0.97 -0.04 -0.09 -0.04 3.22 2.07 1nffA1 ARG 121 HD3 -0.47 -0.04 -0.04 -0.04 3.22 2.63 1nffA1 ALA 122 H -0.42 0.51 -0.24 -0.55 8.40 7.70 1nffA1 ALA 122 HA -0.10 0.00 0.41 -0.75 4.34 3.89 1nffA1 ALA 122 HB3 -0.10 0.00 -0.02 -0.04 1.41 1.25 1nffA1 VAL 123 H -0.18 0.41 -0.30 -0.55 8.24 7.62 1nffA1 VAL 123 HA -0.04 0.16 0.81 -0.75 4.13 4.31 1nffA1 VAL 123 HB -0.03 -0.00 -0.02 -0.04 2.12 2.02 1nffA1 VAL 123 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 1nffA1 VAL 123 HG23 -0.10 0.04 -0.12 -0.04 0.95 0.72 1nffA1 VAL 124 H -0.10 0.35 -0.17 -0.55 8.24 7.76 1nffA1 VAL 124 HA -0.05 0.06 0.31 -0.75 4.13 3.71 1nffA1 VAL 124 HB -0.04 -0.02 -0.01 -0.04 2.12 2.00 1nffA1 VAL 124 HG13 -0.08 0.11 0.01 -0.04 0.97 0.96 1nffA1 VAL 124 HG23 -0.08 0.09 0.06 -0.04 0.95 0.98 1nffA1 LYS 125 H -0.05 0.16 -0.22 -0.55 8.42 7.76 1nffA1 LYS 125 HA -0.02 0.04 0.36 -0.75 4.32 3.95 1nffA1 LYS 125 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.84 1nffA1 LYS 125 HB3 -0.02 0.08 0.08 -0.04 1.79 1.89 1nffA1 LYS 125 HG2 -0.01 0.04 -0.35 -0.04 1.46 1.10 1nffA1 LYS 125 HG3 -0.01 -0.02 -0.03 -0.04 1.46 1.35 1nffA1 LYS 125 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 1nffA1 LYS 125 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1nffA1 LYS 125 HE2 -0.01 0.03 -0.07 -0.04 2.99 2.90 1nffA1 LYS 125 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1nffA1 PRO 126 HA -0.01 0.03 0.46 -0.51 4.44 4.42 1nffA1 PRO 126 HB2 -0.04 0.05 0.03 -0.04 2.28 2.28 1nffA1 PRO 126 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 1nffA1 PRO 126 HG2 -0.03 0.25 0.09 -0.04 2.03 2.30 1nffA1 PRO 126 HG3 -0.02 -0.02 0.05 -0.04 2.03 2.00 1nffA1 PRO 126 HD2 -0.03 -0.04 -0.27 -0.04 3.68 3.30 1nffA1 PRO 126 HD3 -0.02 0.06 0.08 -0.04 3.65 3.73 1nffA1 MET 127 H -0.02 0.40 -0.30 -0.55 8.47 8.01 1nffA1 MET 127 HA 0.02 0.20 0.64 -0.75 4.52 4.64 1nffA1 MET 127 HB2 -0.01 0.01 0.08 -0.04 2.15 2.18 1nffA1 MET 127 HB3 0.01 0.02 -0.10 -0.04 2.03 1.91 1nffA1 MET 127 HG2 0.00 0.14 0.07 -0.04 2.63 2.80 1nffA1 MET 127 HG3 -0.02 0.06 -0.01 -0.04 2.56 2.54 1nffA1 MET 127 HE3 -0.00 -0.03 -0.40 -0.04 2.10 1.63 1nffA1 LYS 128 H -0.01 0.65 0.05 -0.55 8.42 8.55 1nffA1 LYS 128 HA 0.00 0.14 0.46 -0.75 4.32 4.17 1nffA1 LYS 128 HB2 -0.01 0.04 0.17 -0.04 1.87 2.04 1nffA1 LYS 128 HB3 -0.00 -0.07 0.04 -0.04 1.79 1.72 1nffA1 LYS 128 HG2 -0.01 0.02 0.04 -0.04 1.46 1.47 1nffA1 LYS 128 HG3 -0.01 0.12 0.08 -0.04 1.46 1.61 1nffA1 LYS 128 HD2 -0.01 -0.07 -0.07 -0.04 1.69 1.50 1nffA1 LYS 128 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1nffA1 LYS 128 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1nffA1 LYS 128 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1nffA1 GLU 129 H 0.00 0.46 -0.21 -0.55 8.60 8.31 1nffA1 GLU 129 HA 0.01 -0.02 0.43 -0.75 4.29 3.95 1nffA1 GLU 129 HB2 0.01 0.14 0.16 -0.04 2.09 2.36 1nffA1 GLU 129 HB3 0.01 -0.05 0.03 -0.04 1.99 1.93 1nffA1 GLU 129 HG2 0.00 -0.07 0.03 -0.04 2.34 2.27 1nffA1 GLU 129 HG3 -0.00 0.18 0.04 -0.04 2.34 2.51 1nffA1 ALA 130 H 0.03 0.33 -0.26 -0.55 8.40 7.96 1nffA1 ALA 130 HA 0.05 -0.00 0.59 -0.75 4.34 4.22 1nffA1 ALA 130 HB3 0.13 0.03 0.21 -0.04 1.41 1.74 1nffA1 GLY 131 H 0.02 0.25 -0.33 -0.55 8.43 7.83 1nffA1 GLY 131 HA2 0.01 0.09 0.40 -0.51 4.01 4.01 1nffA1 GLY 131 HA3 0.01 -0.05 0.52 -0.51 4.01 3.98 1nffA1 ARG 132 H 0.04 0.28 -0.16 -0.55 8.46 8.07 1nffA1 ARG 132 HA 0.01 0.35 0.63 -0.75 4.34 4.58 1nffA1 ARG 132 HB2 -0.01 0.05 -0.18 -0.04 1.90 1.73 1nffA1 ARG 132 HB3 0.00 -0.07 -0.08 -0.04 1.80 1.61 1nffA1 ARG 132 HG2 -0.01 -0.11 0.16 -0.04 1.67 1.67 1nffA1 ARG 132 HG3 -0.01 0.05 0.17 -0.04 1.67 1.84 1nffA1 ARG 132 HD2 -0.07 -0.03 -0.05 -0.04 3.22 3.03 1nffA1 ARG 132 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1nffA1 GLY 133 H 0.00 0.37 0.31 -0.55 8.43 8.57 1nffA1 GLY 133 HA2 0.05 0.20 0.56 -0.51 4.01 4.31 1nffA1 GLY 133 HA3 0.02 -0.02 0.48 -0.51 4.01 3.99 1nffA1 SER 134 H 0.01 0.60 0.39 -0.55 8.46 8.91 1nffA1 SER 134 HA -0.03 0.19 1.01 -0.75 4.49 4.90 1nffA1 SER 134 HB2 -0.05 0.09 -0.01 -0.04 3.95 3.94 1nffA1 SER 134 HB3 -0.03 -0.08 0.23 -0.04 3.93 4.01 1nffA1 ILE 135 H -0.03 0.85 0.36 -0.55 8.25 8.88 1nffA1 ILE 135 HA -0.02 0.10 1.03 -0.75 4.18 4.54 1nffA1 ILE 135 HB -0.02 0.01 0.20 -0.04 1.89 2.03 1nffA1 ILE 135 HG12 -0.03 -0.04 -0.12 -0.04 1.49 1.26 1nffA1 ILE 135 HG13 -0.02 0.05 -0.25 -0.04 1.21 0.95 1nffA1 ILE 135 HG23 -0.03 -0.04 -0.16 -0.04 0.93 0.65 1nffA1 ILE 135 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 1nffA1 ILE 136 H -0.02 0.83 0.39 -0.55 8.25 8.90 1nffA1 ILE 136 HA -0.04 0.25 0.97 -0.75 4.18 4.60 1nffA1 ILE 136 HB -0.05 -0.08 0.19 -0.04 1.89 1.92 1nffA1 ILE 136 HG12 -0.10 0.03 -0.26 -0.04 1.49 1.12 1nffA1 ILE 136 HG13 -0.06 0.00 -0.49 -0.04 1.21 0.62 1nffA1 ILE 136 HG23 -0.09 -0.03 -0.22 -0.04 0.93 0.55 1nffA1 ILE 136 HD13 -0.10 -0.01 -0.20 -0.04 0.88 0.53 1nffA1 ASN 137 H -0.02 0.75 0.36 -0.55 8.53 9.08 1nffA1 ASN 137 HA 0.00 0.08 0.96 -0.75 4.76 5.05 1nffA1 ASN 137 HB2 -0.02 0.01 0.09 -0.04 2.88 2.91 1nffA1 ASN 137 HB3 -0.02 0.02 -0.02 -0.04 2.79 2.73 1nffA1 ASN 137 HD21 -0.00 0.01 -0.14 -0.04 7.03 6.86 1nffA1 ASN 137 HD22 0.00 0.01 -0.10 -0.04 7.74 7.60 1nffA1 ILE 138 H 0.01 0.59 0.25 -0.55 8.25 8.55 1nffA1 ILE 138 HA -0.06 0.02 0.82 -0.75 4.18 4.21 1nffA1 ILE 138 HB 0.04 0.09 0.32 -0.04 1.89 2.29 1nffA1 ILE 138 HG12 0.05 0.09 -0.25 -0.04 1.49 1.34 1nffA1 ILE 138 HG13 0.12 -0.11 -0.06 -0.04 1.21 1.12 1nffA1 ILE 138 HG23 0.04 0.01 -0.03 -0.04 0.93 0.90 1nffA1 ILE 138 HD13 -0.01 -0.02 -0.23 -0.04 0.88 0.59 1nffA1 SER 139 H -0.26 0.44 0.29 -0.55 8.46 8.39 1nffA1 SER 139 HA -0.16 0.10 0.73 -0.75 4.49 4.41 1nffA1 SER 139 HB2 -0.29 -0.01 -0.02 -0.04 3.95 3.60 1nffA1 SER 139 HB3 -1.01 0.06 0.06 -0.04 3.93 2.99 1nffA1 SER 140 H -0.14 0.32 0.24 -0.55 8.46 8.33 1nffA1 SER 140 HA 0.00 0.12 0.48 -0.75 4.49 4.34 1nffA1 SER 140 HB2 0.09 0.06 0.20 -0.04 3.95 4.26 1nffA1 SER 140 HB3 0.04 0.33 -0.06 -0.04 3.93 4.19 1nffA1 ILE 141 H 0.02 0.56 0.10 -0.55 8.25 8.38 1nffA1 ILE 141 HA -0.01 0.14 0.45 -0.75 4.18 4.01 1nffA1 ILE 141 HB -0.12 0.02 0.05 -0.04 1.89 1.80 1nffA1 ILE 141 HG12 -0.12 0.18 0.12 -0.04 1.49 1.63 1nffA1 ILE 141 HG13 -0.12 0.04 -0.17 -0.04 1.21 0.92 1nffA1 ILE 141 HG23 -0.09 0.02 -0.22 -0.04 0.93 0.59 1nffA1 ILE 141 HD13 -0.79 -0.02 -0.01 -0.04 0.88 0.01 1nffA1 GLU 142 H 0.08 0.10 -0.38 -0.55 8.60 7.86 1nffA1 GLU 142 HA 0.16 0.26 0.48 -0.75 4.29 4.43 1nffA1 GLU 142 HB2 0.18 0.00 -0.08 -0.04 2.09 2.15 1nffA1 GLU 142 HB3 0.24 -0.00 0.03 -0.04 1.99 2.22 1nffA1 GLU 142 HG2 0.40 -0.02 -0.06 -0.04 2.34 2.62 1nffA1 GLU 142 HG3 0.24 0.07 -0.08 -0.04 2.34 2.52 1nffA1 GLY 143 H -0.02 0.37 -0.78 -0.55 8.43 7.46 1nffA1 GLY 143 HA2 -0.23 0.15 0.53 -0.51 4.01 3.95 1nffA1 GLY 143 HA3 -0.19 0.06 0.07 -0.51 4.01 3.44 1nffA1 LEU 144 H -0.13 0.27 -0.31 -0.55 8.37 7.65 1nffA1 LEU 144 HA -0.45 0.19 0.85 -0.75 4.35 4.19 1nffA1 LEU 144 HB2 -0.10 0.06 0.10 -0.04 1.64 1.66 1nffA1 LEU 144 HB3 -0.15 0.00 0.06 -0.04 1.64 1.52 1nffA1 LEU 144 HG -0.15 -0.01 -0.14 -0.04 1.64 1.29 1nffA1 LEU 144 HD13 -0.22 -0.03 -0.07 -0.04 0.93 0.57 1nffA1 LEU 144 HD23 -0.51 0.06 -0.13 -0.04 0.89 0.27 1nffA1 ALA 145 H 0.14 0.28 0.15 -0.55 8.40 8.42 1nffA1 ALA 145 HA 0.26 0.11 0.57 -0.75 4.34 4.53 1nffA1 ALA 145 HB3 0.07 0.01 -0.00 -0.04 1.41 1.45 1nffA1 GLY 146 H 0.11 0.10 0.10 -0.55 8.43 8.20 1nffA1 GLY 146 HA2 0.14 0.17 0.59 -0.51 4.01 4.39 1nffA1 GLY 146 HA3 0.07 -0.01 0.29 -0.51 4.01 3.85 1nffA1 THR 147 H 0.08 0.21 0.12 -0.55 8.28 8.14 1nffA1 THR 147 HA 0.07 0.14 0.67 -0.75 4.39 4.52 1nffA1 THR 147 HB 0.09 -0.05 0.02 -0.04 4.32 4.33 1nffA1 THR 147 HG23 0.05 0.06 -0.09 -0.04 1.22 1.19 1nffA1 VAL 148 H 0.03 0.19 0.08 -0.55 8.24 7.99 1nffA1 VAL 148 HA 0.02 -0.01 0.42 -0.75 4.13 3.81 1nffA1 VAL 148 HB 0.02 0.05 0.09 -0.04 2.12 2.24 1nffA1 VAL 148 HG13 0.03 -0.00 -0.07 -0.04 0.97 0.89 1nffA1 VAL 148 HG23 0.04 0.02 0.05 -0.04 0.95 1.02 1nffA1 ALA 149 H -0.09 0.09 0.21 -0.55 8.40 8.06 1nffA1 ALA 149 HA -0.23 0.11 0.32 -0.75 4.34 3.79 1nffA1 ALA 149 HB3 -0.02 0.01 -0.11 -0.04 1.41 1.24 1nffA1 CYS 150 H -0.61 0.24 -0.22 -0.55 8.50 7.36 1nffA1 CYS 150 HA -0.16 0.13 0.82 -0.75 4.58 4.62 1nffA1 CYS 150 HB2 -0.03 0.16 -0.29 -0.04 2.97 2.76 1nffA1 CYS 150 HB3 -0.01 0.09 0.05 -0.04 2.97 3.05 1nffA1 HIS 151 H -0.59 0.21 -0.01 -0.55 8.41 7.46 1nffA1 HIS 151 HA 0.11 0.15 0.51 -0.75 4.63 4.64 1nffA1 HIS 151 HB2 0.05 0.02 0.06 -0.04 3.26 3.34 1nffA1 HIS 151 HB3 0.16 0.09 0.03 -0.04 3.20 3.44 1nffA1 HIS 151 HD2 -0.12 0.17 -0.08 -0.04 6.97 6.89 1nffA1 HIS 151 HE1 -0.00 0.04 0.06 -0.04 7.75 7.81 1nffA1 GLY 152 H 0.08 0.12 -0.03 -0.55 8.43 8.05 1nffA1 GLY 152 HA2 0.03 0.13 0.44 -0.51 4.01 4.10 1nffA1 GLY 152 HA3 0.32 0.06 0.26 -0.51 4.01 4.15 1nffA1 TYR 153 H 0.22 0.07 -0.24 -0.55 8.29 7.79 1nffA1 TYR 153 HA 0.05 0.09 0.40 -0.75 4.56 4.34 1nffA1 TYR 153 HB2 0.07 -0.01 0.15 -0.04 3.06 3.23 1nffA1 TYR 153 HB3 0.05 0.07 0.07 -0.04 2.98 3.14 1nffA1 TYR 153 HD2 0.08 0.03 0.01 -0.04 7.15 7.24 1nffA1 TYR 153 HE2 0.07 0.01 -0.07 -0.04 6.85 6.82 1nffA1 THR 154 H 0.19 0.41 -0.12 -0.55 8.28 8.22 1nffA1 THR 154 HA 0.17 0.20 0.45 -0.75 4.39 4.46 1nffA1 THR 154 HB 0.14 -0.05 0.22 -0.04 4.32 4.59 1nffA1 THR 154 HG23 0.10 0.05 -0.10 -0.04 1.22 1.23 1nffA1 ALA 155 H 0.14 0.55 -0.10 -0.55 8.40 8.44 1nffA1 ALA 155 HA 0.07 0.03 0.36 -0.75 4.34 4.05 1nffA1 ALA 155 HB3 0.10 0.00 0.11 -0.04 1.41 1.58 1nffA1 THR 156 H -0.05 0.50 -0.22 -0.55 8.28 7.96 1nffA1 THR 156 HA -0.06 0.03 0.47 -0.75 4.39 4.07 1nffA1 THR 156 HB -0.08 -0.01 -0.16 -0.04 4.32 4.03 1nffA1 THR 156 HG23 -0.17 0.05 -0.10 -0.04 1.22 0.96 1nffA1 LYS 157 H -0.10 0.58 -0.10 -0.55 8.42 8.24 1nffA1 LYS 157 HA -0.12 0.08 0.50 -0.75 4.32 4.03 1nffA1 LYS 157 HB2 -0.10 0.21 -0.10 -0.04 1.87 1.84 1nffA1 LYS 157 HB3 -0.14 -0.17 -0.10 -0.04 1.79 1.34 1nffA1 LYS 157 HG2 -0.75 0.16 0.05 -0.04 1.46 0.87 1nffA1 LYS 157 HG3 -0.65 -0.14 -0.14 -0.04 1.46 0.49 1nffA1 LYS 157 HD2 -0.19 -0.13 -0.01 -0.04 1.69 1.32 1nffA1 LYS 157 HD3 -0.21 0.03 -0.04 -0.04 1.68 1.42 1nffA1 LYS 157 HE2 -0.39 -0.08 -0.01 -0.04 2.99 2.46 1nffA1 LYS 157 HE3 -0.20 -0.06 -0.11 -0.04 2.99 2.58 1nffA1 PHE 158 H 0.26 0.58 -0.16 -0.55 8.34 8.47 1nffA1 PHE 158 HA 0.02 0.17 0.61 -0.75 4.62 4.67 1nffA1 PHE 158 HB2 0.01 0.11 0.14 -0.04 3.15 3.38 1nffA1 PHE 158 HB3 0.02 -0.06 -0.06 -0.04 3.06 2.91 1nffA1 PHE 158 HD2 0.02 0.11 0.03 -0.04 7.28 7.40 1nffA1 PHE 158 HE2 0.02 0.05 -0.32 -0.04 7.38 7.09 1nffA1 PHE 158 HZ 0.02 0.04 -0.70 -0.04 7.32 6.64 1nffA1 ALA 159 H 0.10 0.43 -0.18 -0.55 8.40 8.21 1nffA1 ALA 159 HA 0.06 0.00 0.45 -0.75 4.34 4.10 1nffA1 ALA 159 HB3 -0.00 0.03 0.14 -0.04 1.41 1.54 1nffA1 VAL 160 H -0.01 0.61 -0.13 -0.55 8.24 8.16 1nffA1 VAL 160 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 1nffA1 VAL 160 HB -0.06 0.06 0.13 -0.04 2.12 2.21 1nffA1 VAL 160 HG13 -0.04 0.00 -0.25 -0.04 0.97 0.63 1nffA1 VAL 160 HG23 -0.03 0.05 0.11 -0.04 0.95 1.04 1nffA1 ARG 161 H -0.01 0.38 -0.34 -0.55 8.46 7.93 1nffA1 ARG 161 HA 0.05 -0.01 0.37 -0.75 4.34 3.98 1nffA1 ARG 161 HB2 0.06 -0.01 0.17 -0.04 1.90 2.07 1nffA1 ARG 161 HB3 -0.03 0.26 0.24 -0.04 1.80 2.23 1nffA1 ARG 161 HG2 -0.01 -0.02 -0.21 -0.04 1.67 1.38 1nffA1 ARG 161 HG3 0.05 -0.09 -0.01 -0.04 1.67 1.58 1nffA1 ARG 161 HD2 -0.27 0.10 0.04 -0.04 3.22 3.05 1nffA1 ARG 161 HD3 -0.21 0.03 0.09 -0.04 3.22 3.08 1nffA1 GLY 162 H 0.03 0.43 -0.19 -0.55 8.43 8.15 1nffA1 GLY 162 HA2 0.01 0.06 0.49 -0.51 4.01 4.06 1nffA1 GLY 162 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 1nffA1 LEU 163 H -0.00 0.71 0.01 -0.55 8.37 8.55 1nffA1 LEU 163 HA -0.02 -0.03 0.42 -0.75 4.35 3.96 1nffA1 LEU 163 HB2 -0.04 0.01 0.09 -0.04 1.64 1.67 1nffA1 LEU 163 HB3 0.00 0.10 0.08 -0.04 1.64 1.79 1nffA1 LEU 163 HG 0.06 0.00 -0.16 -0.04 1.64 1.50 1nffA1 LEU 163 HD13 -0.08 -0.02 0.02 -0.04 0.93 0.82 1nffA1 LEU 163 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 1nffA1 THR 164 H 0.01 0.47 -0.46 -0.55 8.28 7.75 1nffA1 THR 164 HA 0.01 -0.01 0.28 -0.75 4.39 3.91 1nffA1 THR 164 HB 0.03 0.26 0.01 -0.04 4.32 4.58 1nffA1 THR 164 HG23 0.04 -0.04 -0.41 -0.04 1.22 0.77 1nffA1 LYS 165 H 0.01 0.32 -0.33 -0.55 8.42 7.86 1nffA1 LYS 165 HA 0.00 0.07 0.57 -0.75 4.32 4.21 1nffA1 LYS 165 HB2 0.00 0.08 0.22 -0.04 1.87 2.13 1nffA1 LYS 165 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 1nffA1 LYS 165 HG2 0.00 0.21 0.12 -0.04 1.46 1.76 1nffA1 LYS 165 HG3 0.01 0.17 0.14 -0.04 1.46 1.74 1nffA1 LYS 165 HD2 0.00 -0.06 0.07 -0.04 1.69 1.66 1nffA1 LYS 165 HD3 -0.01 -0.03 0.06 -0.04 1.68 1.66 1nffA1 LYS 165 HE2 -0.01 0.05 -0.07 -0.04 2.99 2.92 1nffA1 LYS 165 HE3 -0.02 -0.08 0.00 -0.04 2.99 2.85 1nffA1 SER 166 H -0.00 0.44 0.05 -0.55 8.46 8.41 1nffA1 SER 166 HA -0.00 0.04 0.42 -0.75 4.49 4.19 1nffA1 SER 166 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.92 1nffA1 SER 166 HB3 -0.01 -0.00 0.11 -0.04 3.93 3.98 1nffA1 THR 167 H 0.01 0.57 -0.17 -0.55 8.28 8.14 1nffA1 THR 167 HA 0.02 0.02 0.43 -0.75 4.39 4.11 1nffA1 THR 167 HB 0.02 -0.02 -0.02 -0.04 4.32 4.26 1nffA1 THR 167 HG23 0.09 -0.01 -0.00 -0.04 1.22 1.26 1nffA1 ALA 168 H 0.01 0.40 -0.25 -0.55 8.40 8.01 1nffA1 ALA 168 HA -0.01 0.03 0.42 -0.75 4.34 4.03 1nffA1 ALA 168 HB3 -0.00 0.05 0.23 -0.04 1.41 1.64 1nffA1 LEU 169 H -0.00 0.50 -0.14 -0.55 8.37 8.18 1nffA1 LEU 169 HA -0.01 0.04 0.43 -0.75 4.35 4.05 1nffA1 LEU 169 HB2 -0.00 0.09 0.16 -0.04 1.64 1.85 1nffA1 LEU 169 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.58 1nffA1 LEU 169 HG -0.01 0.20 0.12 -0.04 1.64 1.91 1nffA1 LEU 169 HD13 -0.01 -0.04 -0.01 -0.04 0.93 0.83 1nffA1 LEU 169 HD23 -0.02 -0.01 0.02 -0.04 0.89 0.84 1nffA1 GLU 170 H 0.00 0.35 -0.17 -0.55 8.60 8.24 1nffA1 GLU 170 HA 0.00 0.03 0.49 -0.75 4.29 4.06 1nffA1 GLU 170 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 1nffA1 GLU 170 HB3 0.01 0.05 0.13 -0.04 1.99 2.14 1nffA1 GLU 170 HG2 0.00 0.03 -0.16 -0.04 2.34 2.17 1nffA1 GLU 170 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 1nffA1 LEU 171 H -0.00 0.60 -0.09 -0.55 8.37 8.33 1nffA1 LEU 171 HA -0.01 0.07 0.64 -0.75 4.35 4.30 1nffA1 LEU 171 HB2 -0.01 0.13 -0.02 -0.04 1.64 1.70 1nffA1 LEU 171 HB3 -0.01 -0.07 -0.00 -0.04 1.64 1.51 1nffA1 LEU 171 HG -0.00 0.05 0.01 -0.04 1.64 1.65 1nffA1 LEU 171 HD13 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1nffA1 LEU 171 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.72 1nffA1 GLY 172 H -0.01 0.38 -0.19 -0.55 8.43 8.06 1nffA1 GLY 172 HA2 -0.02 0.14 0.39 -0.51 4.01 4.02 1nffA1 GLY 172 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 1nffA1 PRO 173 HA 0.00 0.03 0.42 -0.51 4.44 4.38 1nffA1 PRO 173 HB2 -0.00 0.05 -0.02 -0.04 2.28 2.27 1nffA1 PRO 173 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 1nffA1 PRO 173 HG2 -0.00 0.02 0.07 -0.04 2.03 2.07 1nffA1 PRO 173 HG3 -0.00 -0.04 0.06 -0.04 2.03 2.01 1nffA1 PRO 173 HD2 -0.00 0.29 -0.27 -0.04 3.68 3.65 1nffA1 PRO 173 HD3 -0.01 0.16 0.08 -0.04 3.65 3.84 1nffA1 SER 174 H -0.00 0.39 -0.60 -0.55 8.46 7.70 1nffA1 SER 174 HA 0.00 0.11 0.73 -0.75 4.49 4.58 1nffA1 SER 174 HB2 -0.00 0.12 0.07 -0.04 3.95 4.09 1nffA1 SER 174 HB3 -0.00 -0.03 0.13 -0.04 3.93 3.99 1nffA1 GLY 175 H -0.00 0.63 -0.15 -0.55 8.43 8.36 1nffA1 GLY 175 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1nffA1 GLY 175 HA3 0.00 0.33 0.57 -0.51 4.01 4.41 1nffA1 ILE 176 H -0.01 0.31 -0.17 -0.55 8.25 7.84 1nffA1 ILE 176 HA -0.01 0.26 0.85 -0.75 4.18 4.52 1nffA1 ILE 176 HB -0.01 -0.04 -0.10 -0.04 1.89 1.69 1nffA1 ILE 176 HG12 0.00 0.07 -0.51 -0.04 1.49 1.01 1nffA1 ILE 176 HG13 -0.00 0.09 -0.55 -0.04 1.21 0.71 1nffA1 ILE 176 HG23 -0.02 -0.04 -0.36 -0.04 0.93 0.47 1nffA1 ILE 176 HD13 -0.01 -0.05 -0.19 -0.04 0.88 0.59 1nffA1 ARG 177 H -0.02 0.74 0.34 -0.55 8.46 8.97 1nffA1 ARG 177 HA -0.02 0.09 0.83 -0.75 4.34 4.49 1nffA1 ARG 177 HB2 -0.04 0.03 0.22 -0.04 1.90 2.08 1nffA1 ARG 177 HB3 -0.03 0.01 0.14 -0.04 1.80 1.88 1nffA1 ARG 177 HG2 -0.03 -0.06 -0.11 -0.04 1.67 1.42 1nffA1 ARG 177 HG3 -0.02 0.04 -0.08 -0.04 1.67 1.57 1nffA1 ARG 177 HD2 -0.03 0.24 -0.02 -0.04 3.22 3.37 1nffA1 ARG 177 HD3 -0.02 0.16 -0.03 -0.04 3.22 3.29 1nffA1 VAL 178 H -0.01 0.14 0.26 -0.55 8.24 8.08 1nffA1 VAL 178 HA -0.01 0.32 1.03 -0.75 4.13 4.72 1nffA1 VAL 178 HB 0.00 0.01 0.18 -0.04 2.12 2.27 1nffA1 VAL 178 HG13 0.00 -0.03 -0.05 -0.04 0.97 0.85 1nffA1 VAL 178 HG23 -0.01 0.02 -0.38 -0.04 0.95 0.54 1nffA1 ASN 179 H -0.00 0.68 0.40 -0.55 8.53 9.06 1nffA1 ASN 179 HA 0.10 0.09 0.89 -0.75 4.76 5.08 1nffA1 ASN 179 HB2 -0.03 0.03 -0.02 -0.04 2.88 2.82 1nffA1 ASN 179 HB3 0.25 0.07 0.05 -0.04 2.79 3.12 1nffA1 ASN 179 HD21 0.02 0.55 -0.13 -0.04 7.03 7.43 1nffA1 ASN 179 HD22 -0.05 0.04 -0.17 -0.04 7.74 7.52 1nffA1 SER 180 H 0.20 0.68 0.31 -0.55 8.46 9.11 1nffA1 SER 180 HA -0.00 0.29 1.17 -0.75 4.49 5.18 1nffA1 SER 180 HB2 -0.17 -0.03 -0.01 -0.04 3.95 3.69 1nffA1 SER 180 HB3 0.02 0.03 -0.08 -0.04 3.93 3.86 1nffA1 ILE 181 H -0.09 0.62 0.35 -0.55 8.25 8.57 1nffA1 ILE 181 HA 0.16 0.26 0.96 -0.75 4.18 4.80 1nffA1 ILE 181 HB -0.03 -0.02 0.04 -0.04 1.89 1.84 1nffA1 ILE 181 HG12 0.02 0.05 -0.13 -0.04 1.49 1.39 1nffA1 ILE 181 HG13 -0.03 0.01 -0.31 -0.04 1.21 0.83 1nffA1 ILE 181 HG23 0.03 -0.01 -0.19 -0.04 0.93 0.72 1nffA1 ILE 181 HD13 -0.09 0.01 -0.23 -0.04 0.88 0.53 1nffA1 HIS 182 H 0.20 0.74 0.16 -0.55 8.41 8.96 1nffA1 HIS 182 HA -0.01 0.20 0.67 -0.75 4.63 4.74 1nffA1 HIS 182 HB2 -0.03 -0.06 -0.06 -0.04 3.26 3.07 1nffA1 HIS 182 HB3 -0.06 -0.07 -0.39 -0.04 3.20 2.64 1nffA1 HIS 182 HD2 0.02 0.05 -0.40 -0.04 6.97 6.59 1nffA1 HIS 182 HE1 -0.13 0.08 -0.06 -0.04 7.75 7.60 1nffA1 PRO 183 HA 0.03 0.21 0.69 -0.51 4.44 4.86 1nffA1 PRO 183 HB2 0.04 0.10 0.01 -0.04 2.28 2.40 1nffA1 PRO 183 HB3 0.05 -0.00 0.04 -0.04 2.02 2.06 1nffA1 PRO 183 HG2 0.05 0.03 0.06 -0.04 2.03 2.14 1nffA1 PRO 183 HG3 0.05 0.02 -0.02 -0.04 2.03 2.04 1nffA1 PRO 183 HD2 -0.01 0.32 0.01 -0.04 3.68 3.97 1nffA1 PRO 183 HD3 0.01 0.10 -0.39 -0.04 3.65 3.33 1nffA1 GLY 184 H -0.01 0.34 0.24 -0.55 8.43 8.46 1nffA1 GLY 184 HA2 -0.16 0.07 0.69 -0.51 4.01 4.10 1nffA1 GLY 184 HA3 -0.12 0.02 0.45 -0.51 4.01 3.84 1nffA1 LEU 185 H 0.21 0.12 0.13 -0.55 8.37 8.28 1nffA1 LEU 185 HA 0.14 0.06 0.43 -0.75 4.35 4.23 1nffA1 LEU 185 HB2 0.29 -0.01 0.10 -0.04 1.64 1.98 1nffA1 LEU 185 HB3 0.18 0.00 0.17 -0.04 1.64 1.96 1nffA1 LEU 185 HG -0.01 -0.04 -0.30 -0.04 1.64 1.25 1nffA1 LEU 185 HD13 -0.09 0.00 0.00 -0.04 0.93 0.80 1nffA1 LEU 185 HD23 -0.11 0.07 -0.07 -0.04 0.89 0.75 1nffA1 VAL 186 H 0.04 0.19 0.22 -0.55 8.24 8.13 1nffA1 VAL 186 HA 0.02 0.18 0.86 -0.75 4.13 4.44 1nffA1 VAL 186 HB 0.03 -0.07 -0.01 -0.04 2.12 2.03 1nffA1 VAL 186 HG13 0.01 -0.01 -0.34 -0.04 0.97 0.60 1nffA1 VAL 186 HG23 0.04 0.08 -0.19 -0.04 0.95 0.85 1nffA1 LYS 187 H 0.00 0.63 0.17 -0.55 8.42 8.66 1nffA1 LYS 187 HA -0.02 0.10 0.54 -0.75 4.32 4.18 1nffA1 LYS 187 HB2 -0.01 -0.04 0.28 -0.04 1.87 2.06 1nffA1 LYS 187 HB3 -0.01 0.01 0.07 -0.04 1.79 1.81 1nffA1 LYS 187 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 1nffA1 LYS 187 HG3 -0.01 0.11 -0.01 -0.04 1.46 1.52 1nffA1 LYS 187 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1nffA1 LYS 187 HD3 -0.01 0.00 -0.00 -0.04 1.68 1.63 1nffA1 LYS 187 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1nffA1 LYS 187 HE3 -0.00 0.04 -0.15 -0.04 2.99 2.83 1nffA1 THR 188 H -0.02 0.36 0.30 -0.55 8.28 8.37 1nffA1 THR 188 HA -0.01 0.21 0.75 -0.75 4.39 4.60 1nffA1 THR 188 HB -0.00 -0.07 0.21 -0.04 4.32 4.42 1nffA1 THR 188 HG23 -0.01 0.04 -0.36 -0.04 1.22 0.85 1nffA1 PRO 189 HA 0.05 0.14 0.52 -0.51 4.44 4.63 1nffA1 PRO 189 HB2 0.05 0.07 0.05 -0.04 2.28 2.40 1nffA1 PRO 189 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 1nffA1 PRO 189 HG2 0.03 0.02 0.09 -0.04 2.03 2.12 1nffA1 PRO 189 HG3 0.01 0.05 0.10 -0.04 2.03 2.16 1nffA1 PRO 189 HD2 0.00 -0.00 0.30 -0.04 3.68 3.94 1nffA1 PRO 189 HD3 0.01 0.21 0.19 -0.04 3.65 4.01 1nffA1 MET 190 H 0.04 0.04 -0.28 -0.55 8.47 7.73 1nffA1 MET 190 HA 0.12 0.11 0.44 -0.75 4.52 4.44 1nffA1 MET 190 HB2 0.07 -0.01 0.08 -0.04 2.15 2.25 1nffA1 MET 190 HB3 0.05 -0.01 0.03 -0.04 2.03 2.06 1nffA1 MET 190 HG2 0.07 0.03 -0.22 -0.04 2.63 2.48 1nffA1 MET 190 HG3 0.10 -0.04 0.05 -0.04 2.56 2.64 1nffA1 MET 190 HE3 0.13 -0.05 -0.23 -0.04 2.10 1.91 1nffA1 THR 191 H -0.01 0.20 -0.21 -0.55 8.28 7.71 1nffA1 THR 191 HA -0.41 0.23 0.98 -0.75 4.39 4.44 1nffA1 THR 191 HB -0.37 0.01 0.18 -0.04 4.32 4.10 1nffA1 THR 191 HG23 -0.13 -0.01 -0.16 -0.04 1.22 0.87 1nffA1 ASP 192 H 0.06 0.27 -0.18 -0.55 8.40 7.99 1nffA1 ASP 192 HA -0.05 0.11 0.45 -0.75 4.63 4.39 1nffA1 ASP 192 HB2 0.04 0.02 0.06 -0.04 2.71 2.79 1nffA1 ASP 192 HB3 0.03 -0.01 0.05 -0.04 2.70 2.73 1nffA1 TRP 193 H 0.01 0.05 -0.40 -0.55 7.97 7.09 1nffA1 TRP 193 HA -0.02 0.15 0.54 -0.75 4.62 4.54 1nffA1 TRP 193 HB2 -0.02 0.01 0.08 -0.04 3.23 3.26 1nffA1 TRP 193 HB3 -0.02 -0.01 0.02 -0.04 3.23 3.18 1nffA1 TRP 193 HD1 -0.02 -0.02 -0.04 -0.04 7.22 7.10 1nffA1 TRP 193 HE1 -0.04 0.23 0.14 -0.04 10.20 10.48 1nffA1 TRP 193 HE3 -0.03 0.02 -0.12 -0.04 7.59 7.41 1nffA1 TRP 193 HZ2 -0.08 -0.02 -0.06 -0.04 7.44 7.24 1nffA1 TRP 193 HZ3 -0.04 -0.01 -0.05 -0.04 7.13 6.99 1nffA1 TRP 193 HH2 -0.06 -0.02 -0.06 -0.04 7.19 7.00 1nffA1 VAL 194 H -0.55 0.36 -0.50 -0.55 8.24 6.99 1nffA1 VAL 194 HA -0.46 0.17 0.75 -0.75 4.13 3.83 1nffA1 VAL 194 HB -0.53 0.11 0.07 -0.04 2.12 1.73 1nffA1 VAL 194 HG13 -0.44 0.04 -0.08 -0.04 0.97 0.44 1nffA1 VAL 194 HG23 -1.72 -0.05 -0.05 -0.04 0.95 -0.91 1nffA1 PRO 195 HA -0.08 0.06 0.45 -0.51 4.44 4.35 1nffA1 PRO 195 HB2 -0.08 -0.05 -0.04 -0.04 2.28 2.06 1nffA1 PRO 195 HB3 -0.06 0.08 0.08 -0.04 2.02 2.08 1nffA1 PRO 195 HG2 -0.16 -0.05 0.08 -0.04 2.03 1.86 1nffA1 PRO 195 HG3 -0.09 0.08 0.06 -0.04 2.03 2.04 1nffA1 PRO 195 HD2 -0.23 0.05 0.22 -0.04 3.68 3.69 1nffA1 PRO 195 HD3 -0.08 0.21 0.17 -0.04 3.65 3.90 1nffA1 GLU 196 H -0.07 0.17 0.17 -0.55 8.60 8.33 1nffA1 GLU 196 HA -0.08 0.09 0.35 -0.75 4.29 3.90 1nffA1 GLU 196 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 1nffA1 GLU 196 HB3 -0.02 -0.06 0.03 -0.04 1.99 1.90 1nffA1 GLU 196 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1nffA1 GLU 196 HG3 -0.05 0.09 0.09 -0.04 2.34 2.43 1nffA1 ASP 197 H -0.05 0.07 -0.39 -0.55 8.40 7.48 1nffA1 ASP 197 HA -0.00 0.19 0.73 -0.75 4.63 4.80 1nffA1 ASP 197 HB2 -0.00 0.08 0.09 -0.04 2.71 2.83 1nffA1 ASP 197 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.58 1nffA1 ILE 198 H -0.15 0.36 -0.45 -0.55 8.25 7.46 1nffA1 ILE 198 HA -0.15 0.05 0.33 -0.75 4.18 3.66 1nffA1 ILE 198 HB -0.29 0.13 0.08 -0.04 1.89 1.77 1nffA1 ILE 198 HG12 -0.47 -0.02 -0.13 -0.04 1.49 0.83 1nffA1 ILE 198 HG13 -0.23 0.00 0.06 -0.04 1.21 1.01 1nffA1 ILE 198 HG23 -0.80 -0.01 -0.09 -0.04 0.93 -0.01 1nffA1 ILE 198 HD13 -0.35 -0.02 -0.02 -0.04 0.88 0.45 1nffA1 PHE 199 H -0.04 0.05 -0.25 -0.55 8.34 7.54 1nffA1 PHE 199 HA -0.01 0.17 0.71 -0.75 4.62 4.74 1nffA1 PHE 199 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.05 1nffA1 PHE 199 HB3 -0.01 0.04 -0.12 -0.04 3.06 2.93 1nffA1 PHE 199 HD2 -0.02 0.01 0.01 -0.04 7.28 7.24 1nffA1 PHE 199 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.28 1nffA1 PHE 199 HZ 0.01 0.00 -0.08 -0.04 7.32 7.21 1nffA1 GLN 200 H 0.19 0.14 0.08 -0.55 8.47 8.33 1nffA1 GLN 200 HA 0.07 0.15 0.59 -0.75 4.36 4.42 1nffA1 GLN 200 HB2 0.07 -0.02 0.19 -0.04 2.15 2.34 1nffA1 GLN 200 HB3 0.08 0.05 0.01 -0.04 2.02 2.12 1nffA1 GLN 200 HG2 0.07 0.06 0.01 -0.04 2.40 2.50 1nffA1 GLN 200 HG3 0.08 -0.03 0.06 -0.04 2.39 2.47 1nffA1 GLN 200 HE21 0.25 0.02 0.10 -0.04 6.97 7.30 1nffA1 GLN 200 HE22 0.13 0.01 0.00 -0.04 7.69 7.79 1nffA1 THR 201 H 0.06 0.27 0.11 -0.55 8.28 8.17 1nffA1 THR 201 HA 0.02 0.16 0.80 -0.75 4.39 4.62 1nffA1 THR 201 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 1nffA1 THR 201 HG23 0.07 0.04 -0.16 -0.04 1.22 1.12 1nffA1 ALA 202 H 0.01 0.39 0.29 -0.55 8.40 8.55 1nffA1 ALA 202 HA 0.02 0.12 0.50 -0.75 4.34 4.22 1nffA1 ALA 202 HB3 0.01 0.02 0.10 -0.04 1.41 1.49 1nffA1 LEU 203 H 0.01 0.19 0.01 -0.55 8.37 8.03 1nffA1 LEU 203 HA 0.01 0.19 0.59 -0.75 4.35 4.39 1nffA1 LEU 203 HB2 0.01 -0.03 0.04 -0.04 1.64 1.61 1nffA1 LEU 203 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 1nffA1 LEU 203 HG 0.00 0.00 0.04 -0.04 1.64 1.64 1nffA1 LEU 203 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1nffA1 LEU 203 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 1nffA1 GLY 204 H 0.02 0.12 -0.59 -0.55 8.43 7.43 1nffA1 GLY 204 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1nffA1 GLY 204 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1nffA1 ARG 205 H 0.02 0.14 -0.09 -0.55 8.46 7.98 1nffA1 ARG 205 HA 0.01 0.03 0.40 -0.75 4.34 4.03 1nffA1 ARG 205 HB2 0.01 -0.07 0.10 -0.04 1.90 1.90 1nffA1 ARG 205 HB3 0.01 0.23 -0.16 -0.04 1.80 1.84 1nffA1 ARG 205 HG2 0.01 -0.09 -0.34 -0.04 1.67 1.21 1nffA1 ARG 205 HG3 0.01 0.11 -0.36 -0.04 1.67 1.40 1nffA1 ARG 205 HD2 0.01 -0.03 -0.06 -0.04 3.22 3.10 1nffA1 ARG 205 HD3 0.01 0.08 -0.08 -0.04 3.22 3.18 1nffA1 ALA 206 H 0.01 0.08 0.10 -0.55 8.40 8.05 1nffA1 ALA 206 HA 0.04 0.09 0.67 -0.75 4.34 4.39 1nffA1 ALA 206 HB3 0.01 0.04 0.06 -0.04 1.41 1.47 1nffA1 ALA 207 H 0.03 0.69 0.30 -0.55 8.40 8.88 1nffA1 ALA 207 HA 0.02 0.15 0.66 -0.75 4.34 4.41 1nffA1 ALA 207 HB3 0.02 -0.00 -0.02 -0.04 1.41 1.37 1nffA1 GLU 208 H 0.01 0.17 0.18 -0.55 8.60 8.42 1nffA1 GLU 208 HA 0.00 0.22 0.80 -0.75 4.29 4.55 1nffA1 GLU 208 HB2 0.01 -0.11 0.10 -0.04 2.09 2.05 1nffA1 GLU 208 HB3 0.00 0.05 0.10 -0.04 1.99 2.10 1nffA1 GLU 208 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1nffA1 GLU 208 HG3 0.00 0.06 0.01 -0.04 2.34 2.37 1nffA1 PRO 209 HA 0.01 0.05 0.37 -0.51 4.44 4.37 1nffA1 PRO 209 HB2 -0.05 0.07 -0.05 -0.04 2.28 2.22 1nffA1 PRO 209 HB3 -0.05 -0.04 -0.03 -0.04 2.02 1.87 1nffA1 PRO 209 HG2 -0.02 0.02 0.10 -0.04 2.03 2.10 1nffA1 PRO 209 HG3 -0.02 0.12 0.07 -0.04 2.03 2.16 1nffA1 PRO 209 HD2 -0.01 0.14 0.30 -0.04 3.68 4.07 1nffA1 PRO 209 HD3 -0.01 0.22 0.14 -0.04 3.65 3.97 1nffA1 VAL 210 H 0.01 0.19 -0.20 -0.55 8.24 7.68 1nffA1 VAL 210 HA 0.04 0.08 0.33 -0.75 4.13 3.83 1nffA1 VAL 210 HB 0.01 0.03 0.06 -0.04 2.12 2.17 1nffA1 VAL 210 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1nffA1 VAL 210 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1nffA1 GLU 211 H 0.02 0.34 -0.36 -0.55 8.60 8.05 1nffA1 GLU 211 HA 0.02 0.11 0.43 -0.75 4.29 4.10 1nffA1 GLU 211 HB2 0.02 0.11 0.12 -0.04 2.09 2.30 1nffA1 GLU 211 HB3 0.02 0.01 0.05 -0.04 1.99 2.02 1nffA1 GLU 211 HG2 0.01 0.07 0.01 -0.04 2.34 2.40 1nffA1 GLU 211 HG3 0.01 -0.08 0.04 -0.04 2.34 2.27 1nffA1 VAL 212 H 0.07 0.41 -0.29 -0.55 8.24 7.88 1nffA1 VAL 212 HA 0.05 0.12 0.65 -0.75 4.13 4.20 1nffA1 VAL 212 HB 0.18 0.11 0.10 -0.04 2.12 2.47 1nffA1 VAL 212 HG13 0.11 -0.00 -0.11 -0.04 0.97 0.93 1nffA1 VAL 212 HG23 0.06 -0.00 -0.07 -0.04 0.95 0.90 1nffA1 SER 213 H 0.13 0.36 0.01 -0.55 8.46 8.41 1nffA1 SER 213 HA 0.05 0.02 0.32 -0.75 4.49 4.13 1nffA1 SER 213 HB2 0.09 0.07 0.08 -0.04 3.95 4.15 1nffA1 SER 213 HB3 0.13 0.06 -0.08 -0.04 3.93 4.00 1nffA1 ASN 214 H 0.03 0.43 -0.40 -0.55 8.53 8.05 1nffA1 ASN 214 HA 0.02 0.08 0.35 -0.75 4.76 4.46 1nffA1 ASN 214 HB2 0.01 0.07 -0.01 -0.04 2.88 2.92 1nffA1 ASN 214 HB3 0.01 0.00 -0.04 -0.04 2.79 2.72 1nffA1 ASN 214 HD21 0.01 -0.05 -0.09 -0.04 7.03 6.85 1nffA1 ASN 214 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1nffA1 LEU 215 H 0.00 0.26 -0.44 -0.55 8.37 7.64 1nffA1 LEU 215 HA 0.02 0.07 0.44 -0.75 4.35 4.12 1nffA1 LEU 215 HB2 0.02 -0.01 0.04 -0.04 1.64 1.65 1nffA1 LEU 215 HB3 -0.01 0.14 0.08 -0.04 1.64 1.81 1nffA1 LEU 215 HG -0.05 0.02 -0.23 -0.04 1.64 1.33 1nffA1 LEU 215 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.87 1nffA1 LEU 215 HD23 0.10 -0.02 -0.15 -0.04 0.89 0.78 1nffA1 VAL 216 H -0.10 0.36 -0.19 -0.55 8.24 7.77 1nffA1 VAL 216 HA -0.15 0.03 0.31 -0.75 4.13 3.56 1nffA1 VAL 216 HB -0.25 0.11 0.10 -0.04 2.12 2.03 1nffA1 VAL 216 HG13 -0.20 0.00 -0.20 -0.04 0.97 0.53 1nffA1 VAL 216 HG23 -0.71 0.01 -0.10 -0.04 0.95 0.11 1nffA1 VAL 217 H -0.04 0.53 -0.26 -0.55 8.24 7.92 1nffA1 VAL 217 HA -0.04 0.04 0.26 -0.75 4.13 3.64 1nffA1 VAL 217 HB 0.01 0.08 0.06 -0.04 2.12 2.24 1nffA1 VAL 217 HG13 0.00 0.00 -0.21 -0.04 0.97 0.72 1nffA1 VAL 217 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 1nffA1 TYR 218 H 0.08 0.36 -0.30 -0.55 8.29 7.88 1nffA1 TYR 218 HA -0.05 -0.01 0.34 -0.75 4.56 4.08 1nffA1 TYR 218 HB2 -0.05 0.01 0.08 -0.04 3.06 3.06 1nffA1 TYR 218 HB3 -0.11 0.08 0.12 -0.04 2.98 3.03 1nffA1 TYR 218 HD2 -0.13 -0.00 -0.09 -0.04 7.15 6.89 1nffA1 TYR 218 HE2 0.02 -0.00 -0.12 -0.04 6.85 6.70 1nffA1 LEU 219 H -0.10 0.49 -0.19 -0.55 8.37 8.02 1nffA1 LEU 219 HA -0.40 0.05 0.38 -0.75 4.35 3.62 1nffA1 LEU 219 HB2 -0.19 0.03 0.01 -0.04 1.64 1.45 1nffA1 LEU 219 HB3 -0.23 -0.02 -0.08 -0.04 1.64 1.28 1nffA1 LEU 219 HG -0.29 0.06 -0.02 -0.04 1.64 1.34 1nffA1 LEU 219 HD13 -0.41 -0.04 -0.19 -0.04 0.93 0.25 1nffA1 LEU 219 HD23 -0.99 -0.01 -0.10 -0.04 0.89 -0.24 1nffA1 ALA 220 H -0.12 0.37 -0.35 -0.55 8.40 7.75 1nffA1 ALA 220 HA -0.08 0.02 0.45 -0.75 4.34 3.98 1nffA1 ALA 220 HB3 -0.06 -0.04 -0.02 -0.04 1.41 1.25 1nffA1 SER 221 H -0.14 0.37 -0.22 -0.55 8.46 7.93 1nffA1 SER 221 HA -0.08 0.12 0.47 -0.75 4.49 4.25 1nffA1 SER 221 HB2 -0.06 0.04 0.18 -0.04 3.95 4.06 1nffA1 SER 221 HB3 -0.07 0.10 0.08 -0.04 3.93 4.00 1nffA1 ASP 222 H -0.07 0.21 0.16 -0.55 8.40 8.15 1nffA1 ASP 222 HA -0.08 0.22 0.45 -0.75 4.63 4.46 1nffA1 ASP 222 HB2 -0.05 -0.03 0.07 -0.04 2.71 2.67 1nffA1 ASP 222 HB3 -0.04 -0.02 0.14 -0.04 2.70 2.74 1nffA1 GLU 223 H -0.13 0.09 -0.45 -0.55 8.60 7.56 1nffA1 GLU 223 HA -0.03 0.05 0.44 -0.75 4.29 4.00 1nffA1 GLU 223 HB2 -0.19 0.11 0.03 -0.04 2.09 2.01 1nffA1 GLU 223 HB3 0.09 -0.04 0.01 -0.04 1.99 2.00 1nffA1 GLU 223 HG2 0.03 -0.01 0.03 -0.04 2.34 2.34 1nffA1 GLU 223 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 1nffA1 SER 224 H -0.37 0.46 -0.32 -0.55 8.46 7.68 1nffA1 SER 224 HA -0.12 0.04 0.59 -0.75 4.49 4.25 1nffA1 SER 224 HB2 -0.25 -0.10 0.13 -0.04 3.95 3.68 1nffA1 SER 224 HB3 -1.28 -0.08 -0.11 -0.04 3.93 2.41 1nffA1 SER 225 H -0.04 0.35 -0.75 -0.55 8.46 7.47 1nffA1 SER 225 HA -0.02 0.12 0.27 -0.75 4.49 4.11 1nffA1 SER 225 HB2 0.04 -0.03 0.06 -0.04 3.95 3.97 1nffA1 SER 225 HB3 -0.01 0.17 0.15 -0.04 3.93 4.21 1nffA1 TYR 226 H 0.15 0.05 -0.40 -0.55 8.29 7.54 1nffA1 TYR 226 HA 0.01 0.28 0.94 -0.75 4.56 5.04 1nffA1 TYR 226 HB2 0.02 -0.02 -0.03 -0.04 3.06 2.99 1nffA1 TYR 226 HB3 0.04 -0.04 0.00 -0.04 2.98 2.94 1nffA1 TYR 226 HD2 0.02 0.03 0.02 -0.04 7.15 7.17 1nffA1 TYR 226 HE2 0.01 -0.02 0.02 -0.04 6.85 6.82 1nffA1 SER 227 H 0.05 0.63 -0.15 -0.55 8.46 8.44 1nffA1 SER 227 HA 0.04 0.11 0.92 -0.75 4.49 4.81 1nffA1 SER 227 HB2 0.15 0.16 0.14 -0.04 3.95 4.36 1nffA1 SER 227 HB3 0.42 -0.08 -0.06 -0.04 3.93 4.17 1nffA1 THR 228 H -0.02 0.29 0.15 -0.55 8.28 8.15 1nffA1 THR 228 HA 0.04 0.08 0.49 -0.75 4.39 4.25 1nffA1 THR 228 HB -0.04 0.18 -0.18 -0.04 4.32 4.23 1nffA1 THR 228 HG23 -0.09 0.01 -0.12 -0.04 1.22 0.98 1nffA1 GLY 229 H 0.03 0.98 0.42 -0.55 8.43 9.31 1nffA1 GLY 229 HA2 0.02 0.11 0.34 -0.51 4.01 3.97 1nffA1 GLY 229 HA3 -0.00 0.04 0.52 -0.51 4.01 4.05 1nffA1 ALA 230 H 0.12 0.04 -0.31 -0.55 8.40 7.70 1nffA1 ALA 230 HA -0.03 0.21 0.86 -0.75 4.34 4.62 1nffA1 ALA 230 HB3 -0.08 0.02 -0.07 -0.04 1.41 1.24 1nffA1 GLU 231 H -0.15 0.17 0.16 -0.55 8.60 8.24 1nffA1 GLU 231 HA 0.21 0.20 0.80 -0.75 4.29 4.74 1nffA1 GLU 231 HB2 -0.21 -0.02 0.13 -0.04 2.09 1.95 1nffA1 GLU 231 HB3 -0.41 -0.05 -0.08 -0.04 1.99 1.40 1nffA1 GLU 231 HG2 -0.03 0.00 -0.06 -0.04 2.34 2.21 1nffA1 GLU 231 HG3 -0.03 0.02 -0.09 -0.04 2.34 2.20 1nffA1 PHE 232 H 0.42 0.77 0.30 -0.55 8.34 9.28 1nffA1 PHE 232 HA 0.02 0.14 0.89 -0.75 4.62 4.92 1nffA1 PHE 232 HB2 0.06 0.02 0.13 -0.04 3.15 3.32 1nffA1 PHE 232 HB3 0.04 -0.02 -0.04 -0.04 3.06 3.00 1nffA1 PHE 232 HD2 0.05 0.06 -0.13 -0.04 7.28 7.22 1nffA1 PHE 232 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.27 1nffA1 PHE 232 HZ 0.08 0.02 -0.11 -0.04 7.32 7.27 1nffA1 VAL 233 H -0.00 0.24 0.07 -0.55 8.24 8.00 1nffA1 VAL 233 HA 0.09 0.16 0.76 -0.75 4.13 4.39 1nffA1 VAL 233 HB -0.04 0.01 0.08 -0.04 2.12 2.13 1nffA1 VAL 233 HG13 -0.04 -0.04 -0.11 -0.04 0.97 0.74 1nffA1 VAL 233 HG23 -0.13 0.04 -0.13 -0.04 0.95 0.69 1nffA1 VAL 234 H 0.05 0.58 0.00 -0.55 8.24 8.33 1nffA1 VAL 234 HA 0.02 0.13 0.74 -0.75 4.13 4.26 1nffA1 VAL 234 HB 0.05 0.12 -0.16 -0.04 2.12 2.09 1nffA1 VAL 234 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.91 1nffA1 VAL 234 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1nffA1 ASP 235 H -0.02 0.16 -0.02 -0.55 8.40 7.97 1nffA1 ASP 235 HA -0.03 0.14 1.00 -0.75 4.63 4.98 1nffA1 ASP 235 HB2 -0.15 0.01 0.17 -0.04 2.71 2.70 1nffA1 ASP 235 HB3 -0.07 0.17 -0.18 -0.04 2.70 2.58 1nffA1 GLY 236 H -0.01 0.19 0.02 -0.55 8.43 8.09 1nffA1 GLY 236 HA2 -0.00 0.14 0.33 -0.51 4.01 3.96 1nffA1 GLY 236 HA3 -0.00 0.16 0.40 -0.51 4.01 4.06 1nffA1 GLY 237 H -0.03 -0.06 -0.45 -0.55 8.43 7.34 1nffA1 GLY 237 HA2 -0.03 0.07 0.24 -0.51 4.01 3.79 1nffA1 GLY 237 HA3 -0.01 0.18 0.73 -0.51 4.01 4.40 1nffA1 THR 238 H -0.07 0.25 -0.14 -0.55 8.28 7.77 1nffA1 THR 238 HA -0.03 0.38 0.40 -0.75 4.39 4.39 1nffA1 THR 238 HB -0.23 -0.14 0.13 -0.04 4.32 4.03 1nffA1 THR 238 HG23 -0.23 0.01 -0.12 -0.04 1.22 0.84 1nffA1 VAL 239 H -0.10 -0.02 -0.08 -0.55 8.24 7.49 1nffA1 VAL 239 HA -0.06 0.21 0.45 -0.75 4.13 3.98 1nffA1 VAL 239 HB -0.07 0.10 0.08 -0.04 2.12 2.19 1nffA1 VAL 239 HG13 -0.11 -0.02 -0.00 -0.04 0.97 0.80 1nffA1 VAL 239 HG23 -0.08 -0.02 -0.13 -0.04 0.95 0.67 1nffA1 ALA 240 H -0.05 0.09 -0.65 -0.55 8.40 7.24 1nffA1 ALA 240 HA -0.04 0.10 0.52 -0.75 4.34 4.16 1nffA1 ALA 240 HB3 -0.03 0.01 0.05 -0.04 1.41 1.40 1nffA1 GLY 241 H -0.03 0.36 -0.26 -0.55 8.43 7.95 1nffA1 GLY 241 HA2 -0.01 0.15 0.90 -0.51 4.01 4.54 1nffA1 GLY 241 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 1nffA1 LEU 242 H -0.07 0.11 0.13 -0.55 8.37 8.00 1nffA1 LEU 242 HA -0.10 0.14 0.77 -0.75 4.35 4.40 1nffA1 LEU 242 HB2 -0.16 -0.02 0.07 -0.04 1.64 1.48 1nffA1 LEU 242 HB3 -0.14 0.03 0.00 -0.04 1.64 1.49 1nffA1 LEU 242 HG -0.03 -0.01 -0.08 -0.04 1.64 1.48 1nffA1 LEU 242 HD13 0.01 -0.00 -0.01 -0.04 0.93 0.89 1nffA1 LEU 242 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.80 1nffA1 ALA 243 H -0.12 0.11 0.14 -0.55 8.40 7.99 1nffA1 ALA 243 HA -0.12 0.05 0.49 -0.75 4.34 4.01 1nffA1 ALA 243 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1nffA1 HIS 244 H -0.04 0.17 0.24 -0.55 8.41 8.23 1nffA1 HIS 244 HA 0.02 0.11 0.83 -0.75 4.63 4.83 1nffA1 HIS 244 HB2 0.02 0.01 0.09 -0.04 3.26 3.33 1nffA1 HIS 244 HB3 0.01 0.01 0.03 -0.04 3.20 3.21 1nffA1 HIS 244 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.85 1nffA1 HIS 244 HE1 0.01 -0.06 0.02 -0.04 7.75 7.68 1nffA1 ASN 245 H 0.11 0.09 0.06 -0.55 8.53 8.24 1nffA1 ASN 245 HA 0.05 0.21 0.54 -0.75 4.76 4.80 1nffA1 ASN 245 HB2 0.04 0.02 0.00 -0.04 2.88 2.90 1nffA1 ASN 245 HB3 0.04 0.02 0.09 -0.04 2.79 2.89 1nffA1 ASN 245 HD21 0.02 -0.00 0.02 -0.04 7.03 7.02 1nffA1 ASN 245 HD22 0.02 0.00 0.03 -0.04 7.74 7.75