============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 27 1.000 -15.777 10.904 41.893 -99.200 -91.000 PHE 29 1.000 -10.430 13.258 45.023 -99.200 -91.000 TYR 32 0.840 -17.681 8.130 46.277 -99.200 -91.000 TRP 33 1.040 -11.857 4.194 51.809 -99.200 -91.000 TRP6 33 1.020 -9.835 3.465 52.790 -99.200 -91.000 TRP 36 1.040 -2.671 6.572 41.984 -99.200 -91.000 TRP6 36 1.020 -2.682 7.606 39.851 -99.200 -91.000 TRP 47 1.040 -4.757 -1.925 44.999 -99.200 -91.000 TRP6 47 1.020 -4.107 -2.236 47.246 -99.200 -91.000 HIS 52 0.900 -9.818 7.557 55.900 -99.200 -91.000 TYR 60 0.840 1.930 3.237 49.732 -99.200 -91.000 PHE 68 1.000 4.930 2.653 42.159 -99.200 -91.000 TYR 80 0.840 -1.884 15.680 43.383 -99.200 -91.000 TYR 94 0.840 2.408 3.574 36.379 -99.200 -91.000 TYR 95 0.840 -5.601 1.272 33.401 -99.200 -91.000 HIS 100 0.900 -18.681 2.853 44.091 -99.200 -91.000 TYR 101 0.840 -19.967 1.525 50.943 -99.200 -91.000 TYR 102 0.840 -18.837 -5.715 51.373 -99.200 -91.000 TYR 104 0.840 -17.362 -2.936 41.553 -99.200 -91.000 TYR 107 0.840 -18.517 5.034 38.436 -99.200 -91.000 TRP 108 1.040 -11.484 0.177 36.722 -99.200 -91.000 TRP6 108 1.020 -9.305 -0.671 36.907 -99.200 -91.000 TYR 127 0.840 7.137 6.745 4.509 -99.200 -91.000 HIS 147 0.900 9.381 2.936 9.155 -99.200 -91.000 TYR 149 0.840 4.599 4.991 16.478 -99.200 -91.000 PHE 150 1.000 10.840 5.261 22.733 -99.200 -91.000 TRP 159 1.040 -8.257 3.676 7.255 -99.200 -91.000 TRP6 159 1.020 -6.884 4.086 5.387 -99.200 -91.000 PHE 171 1.000 -2.600 -5.725 10.716 -99.200 -91.000 TYR 181 0.840 7.116 0.947 20.500 -99.200 -91.000 HIS 206 0.900 2.716 9.027 18.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fbjH1 GLU 1 HA -0.01 -0.09 0.22 -0.75 4.29 3.66 2fbjH1 GLU 1 HB2 0.01 -0.03 0.02 -0.04 2.09 2.05 2fbjH1 GLU 1 HB3 0.00 0.11 -0.07 -0.04 1.99 2.00 2fbjH1 GLU 1 HG2 0.02 -0.03 0.07 -0.04 2.34 2.36 2fbjH1 GLU 1 HG3 0.02 -0.02 0.04 -0.04 2.34 2.33 2fbjH1 VAL 2 H -0.12 0.01 0.10 -0.55 8.24 7.68 2fbjH1 VAL 2 HA 0.04 0.10 0.43 -0.75 4.13 3.95 2fbjH1 VAL 2 HB -0.61 -0.02 0.09 -0.04 2.12 1.54 2fbjH1 VAL 2 HG13 -0.82 -0.02 -0.15 -0.04 0.97 -0.06 2fbjH1 VAL 2 HG23 -0.61 -0.01 -0.01 -0.04 0.95 0.28 2fbjH1 LYS 3 H 0.12 0.45 0.36 -0.55 8.42 8.80 2fbjH1 LYS 3 HA 0.03 0.12 0.76 -0.75 4.32 4.47 2fbjH1 LYS 3 HB2 0.01 0.18 -0.20 -0.04 1.87 1.81 2fbjH1 LYS 3 HB3 -0.00 -0.09 0.04 -0.04 1.79 1.69 2fbjH1 LYS 3 HG2 -0.00 -0.06 -0.19 -0.04 1.46 1.17 2fbjH1 LYS 3 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.39 2fbjH1 LYS 3 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2fbjH1 LYS 3 HD3 0.01 0.08 -0.05 -0.04 1.68 1.67 2fbjH1 LYS 3 HE2 -0.00 0.02 -0.06 -0.04 2.99 2.91 2fbjH1 LYS 3 HE3 -0.01 -0.02 -0.08 -0.04 2.99 2.83 2fbjH1 LEU 4 H 0.05 0.30 0.14 -0.55 8.37 8.31 2fbjH1 LEU 4 HA 0.01 0.32 0.88 -0.75 4.35 4.81 2fbjH1 LEU 4 HB2 0.05 0.01 -0.12 -0.04 1.64 1.54 2fbjH1 LEU 4 HB3 -0.01 -0.06 -0.10 -0.04 1.64 1.42 2fbjH1 LEU 4 HG -0.02 -0.03 -0.32 -0.04 1.64 1.23 2fbjH1 LEU 4 HD13 0.23 0.04 -0.17 -0.04 0.93 0.98 2fbjH1 LEU 4 HD23 0.01 -0.02 -0.43 -0.04 0.89 0.41 2fbjH1 LEU 5 H -0.03 0.62 0.25 -0.55 8.37 8.67 2fbjH1 LEU 5 HA 0.03 0.04 0.99 -0.75 4.35 4.67 2fbjH1 LEU 5 HB2 -0.01 0.03 -0.02 -0.04 1.64 1.60 2fbjH1 LEU 5 HB3 -0.00 -0.01 0.07 -0.04 1.64 1.67 2fbjH1 LEU 5 HG 0.01 0.01 -0.05 -0.04 1.64 1.57 2fbjH1 LEU 5 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.85 2fbjH1 LEU 5 HD23 0.02 0.01 0.08 -0.04 0.89 0.96 2fbjH1 GLU 6 H 0.06 0.08 0.20 -0.55 8.60 8.40 2fbjH1 GLU 6 HA 0.11 0.28 0.93 -0.75 4.29 4.86 2fbjH1 GLU 6 HB2 0.13 -0.02 -0.05 -0.04 2.09 2.12 2fbjH1 GLU 6 HB3 0.26 0.09 0.11 -0.04 1.99 2.41 2fbjH1 GLU 6 HG2 0.32 0.15 0.03 -0.04 2.34 2.80 2fbjH1 GLU 6 HG3 0.07 0.01 0.01 -0.04 2.34 2.38 2fbjH1 SER 7 H 0.13 0.70 0.48 -0.55 8.46 9.23 2fbjH1 SER 7 HA 0.05 0.07 0.59 -0.75 4.49 4.45 2fbjH1 SER 7 HB2 0.03 -0.03 0.16 -0.04 3.95 4.07 2fbjH1 SER 7 HB3 0.03 0.10 -0.11 -0.04 3.93 3.91 2fbjH1 GLY 8 H 0.02 0.21 0.19 -0.55 8.43 8.31 2fbjH1 GLY 8 HA2 0.01 0.04 0.42 -0.51 4.01 3.97 2fbjH1 GLY 8 HA3 0.02 0.19 0.94 -0.51 4.01 4.65 2fbjH1 GLY 9 H 0.02 -0.05 -0.21 -0.55 8.43 7.63 2fbjH1 GLY 9 HA2 -0.03 0.08 0.33 -0.51 4.01 3.88 2fbjH1 GLY 9 HA3 0.01 -0.02 0.12 -0.51 4.01 3.61 2fbjH1 GLY 10 H -0.02 0.31 0.40 -0.55 8.43 8.58 2fbjH1 GLY 10 HA2 -0.04 -0.04 0.31 -0.51 4.01 3.74 2fbjH1 GLY 10 HA3 -0.03 0.15 0.72 -0.51 4.01 4.34 2fbjH1 LEU 11 H -0.03 0.12 0.18 -0.55 8.37 8.10 2fbjH1 LEU 11 HA -0.01 0.23 0.76 -0.75 4.35 4.58 2fbjH1 LEU 11 HB2 0.00 -0.06 0.19 -0.04 1.64 1.73 2fbjH1 LEU 11 HB3 0.03 0.08 -0.02 -0.04 1.64 1.69 2fbjH1 LEU 11 HG -0.10 -0.12 -0.00 -0.04 1.64 1.38 2fbjH1 LEU 11 HD13 0.10 0.02 -0.07 -0.04 0.93 0.93 2fbjH1 LEU 11 HD23 0.12 0.05 -0.10 -0.04 0.89 0.91 2fbjH1 VAL 12 H 0.02 0.68 0.47 -0.55 8.24 8.86 2fbjH1 VAL 12 HA -0.00 0.05 0.63 -0.75 4.13 4.05 2fbjH1 VAL 12 HB -0.03 0.08 -0.25 -0.04 2.12 1.88 2fbjH1 VAL 12 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 2fbjH1 VAL 12 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.76 2fbjH1 GLN 13 H -0.00 0.11 0.11 -0.55 8.47 8.14 2fbjH1 GLN 13 HA 0.02 0.22 0.39 -0.75 4.36 4.23 2fbjH1 GLN 13 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 2fbjH1 GLN 13 HB3 -0.00 -0.03 0.01 -0.04 2.02 1.95 2fbjH1 GLN 13 HG2 -0.00 -0.01 -0.03 -0.04 2.40 2.31 2fbjH1 GLN 13 HG3 0.00 0.09 -0.03 -0.04 2.39 2.42 2fbjH1 GLN 13 HE21 0.02 0.03 0.04 -0.04 6.97 7.01 2fbjH1 GLN 13 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2fbjH1 PRO 14 HA 0.00 0.09 0.29 -0.51 4.44 4.30 2fbjH1 PRO 14 HB2 0.00 0.03 0.05 -0.04 2.28 2.33 2fbjH1 PRO 14 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 2fbjH1 PRO 14 HG2 0.02 0.00 -0.00 -0.04 2.03 2.01 2fbjH1 PRO 14 HG3 0.03 0.04 -0.17 -0.04 2.03 1.89 2fbjH1 PRO 14 HD2 0.01 0.11 0.06 -0.04 3.68 3.82 2fbjH1 PRO 14 HD3 0.03 0.20 -0.20 -0.04 3.65 3.64 2fbjH1 GLY 15 H -0.02 0.88 0.24 -0.55 8.43 8.98 2fbjH1 GLY 15 HA2 -0.03 -0.02 0.27 -0.51 4.01 3.72 2fbjH1 GLY 15 HA3 -0.02 0.04 0.50 -0.51 4.01 4.03 2fbjH1 GLY 16 H -0.03 0.41 -0.29 -0.55 8.43 7.97 2fbjH1 GLY 16 HA2 -0.03 0.06 0.50 -0.51 4.01 4.02 2fbjH1 GLY 16 HA3 -0.03 0.01 0.30 -0.51 4.01 3.78 2fbjH1 SER 17 H -0.05 0.20 0.22 -0.55 8.46 8.29 2fbjH1 SER 17 HA -0.09 0.22 0.77 -0.75 4.49 4.63 2fbjH1 SER 17 HB2 -0.06 -0.12 0.05 -0.04 3.95 3.78 2fbjH1 SER 17 HB3 -0.08 0.06 0.22 -0.04 3.93 4.09 2fbjH1 LEU 18 H -0.11 0.51 0.35 -0.55 8.37 8.58 2fbjH1 LEU 18 HA -0.06 0.07 0.55 -0.75 4.35 4.15 2fbjH1 LEU 18 HB2 -0.06 0.06 0.14 -0.04 1.64 1.73 2fbjH1 LEU 18 HB3 -0.07 0.00 -0.35 -0.04 1.64 1.18 2fbjH1 LEU 18 HG -0.12 0.01 -0.32 -0.04 1.64 1.16 2fbjH1 LEU 18 HD13 -0.07 0.03 -0.14 -0.04 0.93 0.71 2fbjH1 LEU 18 HD23 -0.16 -0.03 -0.15 -0.04 0.89 0.51 2fbjH1 LYS 19 H -0.05 0.25 0.19 -0.55 8.42 8.25 2fbjH1 LYS 19 HA -0.08 0.28 1.12 -0.75 4.32 4.88 2fbjH1 LYS 19 HB2 -0.05 -0.02 -0.07 -0.04 1.87 1.68 2fbjH1 LYS 19 HB3 -0.03 -0.03 0.06 -0.04 1.79 1.75 2fbjH1 LYS 19 HG2 0.08 0.09 -0.21 -0.04 1.46 1.38 2fbjH1 LYS 19 HG3 0.00 -0.02 -0.14 -0.04 1.46 1.26 2fbjH1 LYS 19 HD2 -0.13 -0.01 -0.09 -0.04 1.69 1.42 2fbjH1 LYS 19 HD3 -0.31 -0.03 -0.13 -0.04 1.68 1.17 2fbjH1 LYS 19 HE2 -0.07 -0.01 -0.15 -0.04 2.99 2.72 2fbjH1 LYS 19 HE3 -0.08 0.01 -0.11 -0.04 2.99 2.77 2fbjH1 LEU 20 H -0.12 0.66 0.35 -0.55 8.37 8.71 2fbjH1 LEU 20 HA 0.02 0.20 0.93 -0.75 4.35 4.74 2fbjH1 LEU 20 HB2 -0.37 0.06 0.10 -0.04 1.64 1.39 2fbjH1 LEU 20 HB3 -0.17 -0.02 -0.05 -0.04 1.64 1.35 2fbjH1 LEU 20 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 2fbjH1 LEU 20 HD13 -0.15 0.02 -0.39 -0.04 0.93 0.37 2fbjH1 LEU 20 HD23 -0.40 -0.01 -0.12 -0.04 0.89 0.33 2fbjH1 SER 21 H 0.17 0.63 0.40 -0.55 8.46 9.11 2fbjH1 SER 21 HA 0.20 0.33 1.08 -0.75 4.49 5.34 2fbjH1 SER 21 HB2 0.11 -0.05 -0.00 -0.04 3.95 3.97 2fbjH1 SER 21 HB3 0.06 -0.02 -0.02 -0.04 3.93 3.92 2fbjH1 CYS 22 H -0.07 0.50 0.30 -0.55 8.50 8.68 2fbjH1 CYS 22 HA -0.00 0.19 0.72 -0.75 4.58 4.74 2fbjH1 CYS 22 HB2 -0.21 -0.02 -0.12 -0.04 2.97 2.58 2fbjH1 CYS 22 HB3 -0.22 0.03 0.04 -0.04 2.97 2.78 2fbjH1 ALA 23 H -0.06 0.69 0.28 -0.55 8.40 8.77 2fbjH1 ALA 23 HA -0.23 0.21 0.84 -0.75 4.34 4.40 2fbjH1 ALA 23 HB3 -0.09 0.00 0.10 -0.04 1.41 1.39 2fbjH1 ALA 24 H -0.38 0.63 0.43 -0.55 8.40 8.52 2fbjH1 ALA 24 HA -0.09 0.34 1.20 -0.75 4.34 5.03 2fbjH1 ALA 24 HB3 -0.29 -0.03 0.04 -0.04 1.41 1.08 2fbjH1 SER 25 H -0.09 0.66 0.40 -0.55 8.46 8.88 2fbjH1 SER 25 HA -0.23 0.09 0.80 -0.75 4.49 4.40 2fbjH1 SER 25 HB2 -0.07 -0.01 0.06 -0.04 3.95 3.88 2fbjH1 SER 25 HB3 -0.11 0.06 -0.09 -0.04 3.93 3.74 2fbjH1 GLY 26 H -0.10 0.14 0.17 -0.55 8.43 8.09 2fbjH1 GLY 26 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 2fbjH1 GLY 26 HA3 0.03 0.34 0.37 -0.51 4.01 4.23 2fbjH1 PHE 27 H -0.20 0.24 -0.08 -0.55 8.34 7.76 2fbjH1 PHE 27 HA 0.00 0.10 0.46 -0.75 4.62 4.43 2fbjH1 PHE 27 HB2 -0.07 -0.02 -0.02 -0.04 3.15 3.00 2fbjH1 PHE 27 HB3 -0.15 0.14 -0.16 -0.04 3.06 2.85 2fbjH1 PHE 27 HD2 -0.16 0.07 -0.38 -0.04 7.28 6.78 2fbjH1 PHE 27 HE2 -0.09 0.08 -0.10 -0.04 7.38 7.22 2fbjH1 PHE 27 HZ 0.02 0.01 -0.13 -0.04 7.32 7.18 2fbjH1 ASP 28 H 0.28 0.21 0.05 -0.55 8.40 8.39 2fbjH1 ASP 28 HA 0.03 0.08 0.64 -0.75 4.63 4.62 2fbjH1 ASP 28 HB2 0.06 0.06 0.05 -0.04 2.71 2.84 2fbjH1 ASP 28 HB3 0.15 0.02 0.19 -0.04 2.70 3.02 2fbjH1 PHE 29 H -0.02 0.34 0.21 -0.55 8.34 8.33 2fbjH1 PHE 29 HA 0.05 0.07 0.31 -0.75 4.62 4.30 2fbjH1 PHE 29 HB2 -0.43 0.11 0.09 -0.04 3.15 2.88 2fbjH1 PHE 29 HB3 -0.15 -0.01 0.15 -0.04 3.06 3.01 2fbjH1 PHE 29 HD2 -0.07 -0.00 -0.07 -0.04 7.28 7.10 2fbjH1 PHE 29 HE2 -0.06 -0.07 -0.15 -0.04 7.38 7.07 2fbjH1 PHE 29 HZ -0.08 0.03 -0.34 -0.04 7.32 6.89 2fbjH1 SER 30 H 0.09 0.06 -0.17 -0.55 8.46 7.89 2fbjH1 SER 30 HA -0.14 0.16 0.45 -0.75 4.49 4.21 2fbjH1 SER 30 HB2 -0.01 0.05 0.10 -0.04 3.95 4.05 2fbjH1 SER 30 HB3 0.05 -0.01 0.11 -0.04 3.93 4.03 2fbjH1 LYS 31 H 0.05 0.33 -0.41 -0.55 8.42 7.84 2fbjH1 LYS 31 HA -0.15 0.16 0.72 -0.75 4.32 4.29 2fbjH1 LYS 31 HB2 -0.42 0.03 -0.01 -0.04 1.87 1.43 2fbjH1 LYS 31 HB3 -0.20 -0.03 0.12 -0.04 1.79 1.63 2fbjH1 LYS 31 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.29 2fbjH1 LYS 31 HG3 0.05 0.12 0.07 -0.04 1.46 1.65 2fbjH1 LYS 31 HD2 -0.11 0.00 0.02 -0.04 1.69 1.56 2fbjH1 LYS 31 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.61 2fbjH1 LYS 31 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 2fbjH1 LYS 31 HE3 0.15 -0.04 0.07 -0.04 2.99 3.13 2fbjH1 TYR 32 H 0.05 0.39 -0.10 -0.55 8.29 8.08 2fbjH1 TYR 32 HA -0.05 0.13 1.05 -0.75 4.56 4.94 2fbjH1 TYR 32 HB2 0.03 0.01 0.03 -0.04 3.06 3.09 2fbjH1 TYR 32 HB3 -0.02 0.15 -0.00 -0.04 2.98 3.07 2fbjH1 TYR 32 HD2 0.03 0.18 0.01 -0.04 7.15 7.32 2fbjH1 TYR 32 HE2 -0.15 -0.06 -0.03 -0.04 6.85 6.57 2fbjH1 TRP 33 H 0.29 0.12 0.21 -0.55 7.97 8.03 2fbjH1 TRP 33 HA -0.11 0.22 0.56 -0.75 4.62 4.53 2fbjH1 TRP 33 HB2 -0.08 -0.01 0.08 -0.04 3.23 3.18 2fbjH1 TRP 33 HB3 -0.04 -0.01 -0.05 -0.04 3.23 3.09 2fbjH1 TRP 33 HD1 -0.21 0.04 0.05 -0.04 7.22 7.06 2fbjH1 TRP 33 HE1 -0.20 0.00 -0.00 -0.04 10.20 9.96 2fbjH1 TRP 33 HE3 0.02 0.01 -0.24 -0.04 7.59 7.35 2fbjH1 TRP 33 HZ2 0.06 0.00 -0.03 -0.04 7.44 7.44 2fbjH1 TRP 33 HZ3 0.08 -0.00 -0.22 -0.04 7.13 6.94 2fbjH1 TRP 33 HH2 0.12 0.00 -0.09 -0.04 7.19 7.19 2fbjH1 MET 34 H 0.06 0.43 0.34 -0.55 8.47 8.75 2fbjH1 MET 34 HA -0.01 0.16 1.05 -0.75 4.52 4.97 2fbjH1 MET 34 HB2 -0.06 -0.01 0.07 -0.04 2.15 2.11 2fbjH1 MET 34 HB3 -0.09 0.00 0.04 -0.04 2.03 1.94 2fbjH1 MET 34 HG2 -0.21 0.22 -0.29 -0.04 2.63 2.31 2fbjH1 MET 34 HG3 -0.07 -0.05 -0.10 -0.04 2.56 2.30 2fbjH1 MET 34 HE3 0.08 -0.02 -0.24 -0.04 2.10 1.88 2fbjH1 SER 35 H -0.16 0.68 0.39 -0.55 8.46 8.82 2fbjH1 SER 35 HA -0.01 0.22 1.05 -0.75 4.49 5.00 2fbjH1 SER 35 HB2 0.25 0.10 0.11 -0.04 3.95 4.36 2fbjH1 SER 35 HB3 0.22 -0.07 -0.22 -0.04 3.93 3.82 2fbjH1 TRP 36 H 0.01 0.52 0.39 -0.55 7.97 8.34 2fbjH1 TRP 36 HA -0.00 0.31 1.06 -0.75 4.62 5.23 2fbjH1 TRP 36 HB2 -0.14 -0.09 0.09 -0.04 3.23 3.05 2fbjH1 TRP 36 HB3 0.00 0.05 -0.04 -0.04 3.23 3.20 2fbjH1 TRP 36 HD1 -0.04 -0.02 -0.18 -0.04 7.22 6.94 2fbjH1 TRP 36 HE1 0.03 0.17 -0.31 -0.04 10.20 10.06 2fbjH1 TRP 36 HE3 0.14 0.10 -0.31 -0.04 7.59 7.48 2fbjH1 TRP 36 HZ2 0.01 0.07 -0.54 -0.04 7.44 6.93 2fbjH1 TRP 36 HZ3 0.10 0.01 -0.34 -0.04 7.13 6.86 2fbjH1 TRP 36 HH2 0.03 0.04 -0.41 -0.04 7.19 6.80 2fbjH1 VAL 37 H 0.33 0.77 0.37 -0.55 8.24 9.16 2fbjH1 VAL 37 HA 0.20 0.15 0.88 -0.75 4.13 4.61 2fbjH1 VAL 37 HB 0.33 -0.02 -0.02 -0.04 2.12 2.38 2fbjH1 VAL 37 HG13 0.43 0.01 -0.14 -0.04 0.97 1.22 2fbjH1 VAL 37 HG23 0.09 -0.02 -0.26 -0.04 0.95 0.72 2fbjH1 ARG 38 H 0.14 0.54 0.36 -0.55 8.46 8.95 2fbjH1 ARG 38 HA -0.07 0.32 1.14 -0.75 4.34 4.98 2fbjH1 ARG 38 HB2 -0.80 0.06 -0.02 -0.04 1.90 1.10 2fbjH1 ARG 38 HB3 -0.39 -0.07 -0.16 -0.04 1.80 1.14 2fbjH1 ARG 38 HG2 -0.07 -0.01 -0.09 -0.04 1.67 1.46 2fbjH1 ARG 38 HG3 -0.08 -0.02 -0.29 -0.04 1.67 1.24 2fbjH1 ARG 38 HD2 -0.18 0.09 -0.19 -0.04 3.22 2.89 2fbjH1 ARG 38 HD3 -0.11 -0.02 -0.14 -0.04 3.22 2.90 2fbjH1 GLN 39 H -0.12 0.55 0.21 -0.55 8.47 8.56 2fbjH1 GLN 39 HA 0.06 0.23 0.73 -0.75 4.36 4.63 2fbjH1 GLN 39 HB2 0.25 -0.06 -0.29 -0.04 2.15 2.00 2fbjH1 GLN 39 HB3 0.21 -0.08 0.02 -0.04 2.02 2.13 2fbjH1 GLN 39 HG2 0.07 0.03 -0.25 -0.04 2.40 2.22 2fbjH1 GLN 39 HG3 0.08 0.20 -0.24 -0.04 2.39 2.39 2fbjH1 GLN 39 HE21 0.01 -0.09 -0.04 -0.04 6.97 6.80 2fbjH1 GLN 39 HE22 0.04 0.35 0.04 -0.04 7.69 8.08 2fbjH1 ALA 40 H 0.02 0.16 0.09 -0.55 8.40 8.13 2fbjH1 ALA 40 HA 0.01 0.19 0.69 -0.75 4.34 4.48 2fbjH1 ALA 40 HB3 0.04 0.01 0.11 -0.04 1.41 1.53 2fbjH1 PRO 41 HA 0.04 -0.01 0.46 -0.51 4.44 4.42 2fbjH1 PRO 41 HB2 0.07 0.02 0.13 -0.04 2.28 2.46 2fbjH1 PRO 41 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 2fbjH1 PRO 41 HG2 0.07 0.02 0.05 -0.04 2.03 2.12 2fbjH1 PRO 41 HG3 0.04 -0.00 0.04 -0.04 2.03 2.07 2fbjH1 PRO 41 HD2 0.06 0.14 0.19 -0.04 3.68 4.03 2fbjH1 PRO 41 HD3 0.04 0.20 0.18 -0.04 3.65 4.03 2fbjH1 GLY 42 H 0.04 0.13 0.21 -0.55 8.43 8.26 2fbjH1 GLY 42 HA2 0.04 -0.01 0.36 -0.51 4.01 3.88 2fbjH1 GLY 42 HA3 0.04 0.05 0.28 -0.51 4.01 3.87 2fbjH1 LYS 43 H 0.04 0.56 -0.38 -0.55 8.42 8.09 2fbjH1 LYS 43 HA 0.04 0.09 0.76 -0.75 4.32 4.46 2fbjH1 LYS 43 HB2 0.04 0.07 0.00 -0.04 1.87 1.95 2fbjH1 LYS 43 HB3 0.04 -0.08 0.13 -0.04 1.79 1.85 2fbjH1 LYS 43 HG2 0.04 0.03 -0.10 -0.04 1.46 1.38 2fbjH1 LYS 43 HG3 0.04 0.06 -0.09 -0.04 1.46 1.43 2fbjH1 LYS 43 HD2 0.04 -0.06 0.03 -0.04 1.69 1.67 2fbjH1 LYS 43 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2fbjH1 LYS 43 HE2 0.05 -0.02 0.00 -0.04 2.99 2.98 2fbjH1 LYS 43 HE3 0.05 0.03 0.01 -0.04 2.99 3.04 2fbjH1 GLY 44 H 0.04 0.05 0.12 -0.55 8.43 8.09 2fbjH1 GLY 44 HA2 0.03 0.14 0.59 -0.51 4.01 4.26 2fbjH1 GLY 44 HA3 0.04 -0.01 0.36 -0.51 4.01 3.89 2fbjH1 LEU 45 H 0.06 0.08 0.17 -0.55 8.37 8.13 2fbjH1 LEU 45 HA 0.14 0.24 0.69 -0.75 4.35 4.66 2fbjH1 LEU 45 HB2 0.07 -0.05 0.18 -0.04 1.64 1.80 2fbjH1 LEU 45 HB3 0.16 -0.03 -0.03 -0.04 1.64 1.70 2fbjH1 LEU 45 HG 0.24 -0.02 -0.07 -0.04 1.64 1.75 2fbjH1 LEU 45 HD13 -0.02 0.02 -0.13 -0.04 0.93 0.76 2fbjH1 LEU 45 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 2fbjH1 GLU 46 H 0.15 0.61 0.36 -0.55 8.60 9.17 2fbjH1 GLU 46 HA 0.15 0.08 0.85 -0.75 4.29 4.62 2fbjH1 GLU 46 HB2 0.09 0.04 -0.13 -0.04 2.09 2.04 2fbjH1 GLU 46 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 2fbjH1 GLU 46 HG2 0.10 0.14 -0.16 -0.04 2.34 2.38 2fbjH1 GLU 46 HG3 0.10 -0.03 0.02 -0.04 2.34 2.39 2fbjH1 TRP 47 H 0.33 0.14 0.13 -0.55 7.97 8.01 2fbjH1 TRP 47 HA 0.05 0.11 0.68 -0.75 4.62 4.70 2fbjH1 TRP 47 HB2 0.04 0.01 0.07 -0.04 3.23 3.31 2fbjH1 TRP 47 HB3 0.04 -0.02 0.06 -0.04 3.23 3.27 2fbjH1 TRP 47 HD1 -0.02 0.02 -0.06 -0.04 7.22 7.12 2fbjH1 TRP 47 HE1 -0.03 0.01 -0.17 -0.04 10.20 9.96 2fbjH1 TRP 47 HE3 0.04 -0.02 -0.20 -0.04 7.59 7.37 2fbjH1 TRP 47 HZ2 0.00 -0.01 -0.21 -0.04 7.44 7.18 2fbjH1 TRP 47 HZ3 0.05 0.05 -0.33 -0.04 7.13 6.86 2fbjH1 TRP 47 HH2 0.02 -0.02 -0.22 -0.04 7.19 6.94 2fbjH1 ILE 48 H -0.32 0.51 0.40 -0.55 8.25 8.29 2fbjH1 ILE 48 HA -0.28 0.09 0.75 -0.75 4.18 3.99 2fbjH1 ILE 48 HB -0.18 0.00 0.05 -0.04 1.89 1.72 2fbjH1 ILE 48 HG12 -0.71 -0.00 -0.11 -0.04 1.49 0.62 2fbjH1 ILE 48 HG13 -0.18 0.04 -0.27 -0.04 1.21 0.76 2fbjH1 ILE 48 HG23 -0.50 -0.00 -0.17 -0.04 0.93 0.22 2fbjH1 ILE 48 HD13 -0.06 -0.01 -0.27 -0.04 0.88 0.50 2fbjH1 GLY 49 H -0.82 0.30 0.37 -0.55 8.43 7.73 2fbjH1 GLY 49 HA2 -2.09 -0.02 0.22 -0.51 4.01 1.61 2fbjH1 GLY 49 HA3 -0.73 0.25 0.81 -0.51 4.01 3.82 2fbjH1 GLU 50 H -0.31 0.68 0.39 -0.55 8.60 8.82 2fbjH1 GLU 50 HA 0.07 0.29 1.02 -0.75 4.29 4.92 2fbjH1 GLU 50 HB2 0.45 0.03 0.04 -0.04 2.09 2.56 2fbjH1 GLU 50 HB3 0.52 -0.02 -0.18 -0.04 1.99 2.27 2fbjH1 GLU 50 HG2 0.59 -0.02 -0.04 -0.04 2.34 2.83 2fbjH1 GLU 50 HG3 0.46 -0.06 -0.13 -0.04 2.34 2.57 2fbjH1 ILE 51 H 0.16 0.55 0.37 -0.55 8.25 8.78 2fbjH1 ILE 51 HA -0.02 0.19 1.02 -0.75 4.18 4.62 2fbjH1 ILE 51 HB 0.01 -0.01 -0.23 -0.04 1.89 1.62 2fbjH1 ILE 51 HG12 -0.07 0.13 -0.19 -0.04 1.49 1.32 2fbjH1 ILE 51 HG13 -0.05 0.01 -0.00 -0.04 1.21 1.13 2fbjH1 ILE 51 HG23 0.00 0.02 -0.09 -0.04 0.93 0.82 2fbjH1 ILE 51 HD13 0.05 0.00 -0.19 -0.04 0.88 0.70 2fbjH1 HIS 52 H -0.23 0.67 0.27 -0.55 8.41 8.57 2fbjH1 HIS 52 HA -2.14 0.09 0.39 -0.75 4.63 2.20 2fbjH1 HIS 52 HB2 -0.80 0.10 0.15 -0.04 3.26 2.68 2fbjH1 HIS 52 HB3 -0.42 -0.23 0.12 -0.04 3.20 2.63 2fbjH1 HIS 52 HD2 -0.06 0.03 -0.01 -0.04 6.97 6.89 2fbjH1 HIS 52 HE1 -0.14 0.07 -0.01 -0.04 7.75 7.62 2fbjH1 PRO 53 HA -0.36 0.18 0.32 -0.51 4.44 4.08 2fbjH1 PRO 53 HB2 -0.29 -0.03 -0.00 -0.04 2.28 1.92 2fbjH1 PRO 53 HB3 -0.29 0.22 -0.14 -0.04 2.02 1.76 2fbjH1 PRO 53 HG2 -0.58 0.01 -0.02 -0.04 2.03 1.40 2fbjH1 PRO 53 HG3 -0.47 0.05 -0.39 -0.04 2.03 1.17 2fbjH1 PRO 53 HD2 -2.03 0.01 0.16 -0.04 3.68 1.78 2fbjH1 PRO 53 HD3 -1.87 0.10 0.10 -0.04 3.65 1.94 2fbjH1 ASP 54 H 0.29 -0.01 -0.39 -0.55 8.40 7.74 2fbjH1 ASP 54 HA -0.03 0.27 0.75 -0.75 4.63 4.86 2fbjH1 ASP 54 HB2 0.07 -0.05 0.05 -0.04 2.71 2.73 2fbjH1 ASP 54 HB3 -0.01 0.01 0.15 -0.04 2.70 2.81 2fbjH1 SER 55 H -0.06 0.59 -0.30 -0.55 8.46 8.14 2fbjH1 SER 55 HA -0.05 0.07 0.24 -0.75 4.49 3.99 2fbjH1 SER 55 HB2 -0.01 0.12 -0.14 -0.04 3.95 3.88 2fbjH1 SER 55 HB3 0.00 -0.02 0.13 -0.04 3.93 4.00 2fbjH1 GLY 56 H -0.17 0.05 -0.74 -0.55 8.43 7.01 2fbjH1 GLY 56 HA2 -0.09 0.10 0.35 -0.51 4.01 3.86 2fbjH1 GLY 56 HA3 -0.23 -0.02 0.22 -0.51 4.01 3.47 2fbjH1 THR 57 H -0.20 0.02 -0.14 -0.55 8.28 7.42 2fbjH1 THR 57 HA -0.00 0.27 1.01 -0.75 4.39 4.92 2fbjH1 THR 57 HB 0.14 -0.09 0.02 -0.04 4.32 4.35 2fbjH1 THR 57 HG23 0.17 0.01 -0.10 -0.04 1.22 1.27 2fbjH1 ILE 58 H 0.05 0.30 0.12 -0.55 8.25 8.17 2fbjH1 ILE 58 HA -0.02 0.25 1.00 -0.75 4.18 4.66 2fbjH1 ILE 58 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 2fbjH1 ILE 58 HG12 -0.02 -0.03 -0.03 -0.04 1.49 1.36 2fbjH1 ILE 58 HG13 -0.01 -0.14 -0.56 -0.04 1.21 0.46 2fbjH1 ILE 58 HG23 -0.43 0.03 -0.06 -0.04 0.93 0.43 2fbjH1 ILE 58 HD13 0.05 0.05 0.02 -0.04 0.88 0.97 2fbjH1 ASN 59 H -0.01 0.52 0.27 -0.55 8.53 8.76 2fbjH1 ASN 59 HA 0.10 0.19 0.93 -0.75 4.76 5.22 2fbjH1 ASN 59 HB2 0.30 -0.07 0.05 -0.04 2.88 3.12 2fbjH1 ASN 59 HB3 0.28 0.06 0.03 -0.04 2.79 3.12 2fbjH1 ASN 59 HD21 0.29 -0.00 -0.13 -0.04 7.03 7.15 2fbjH1 ASN 59 HD22 0.32 -0.02 -0.11 -0.04 7.74 7.89 2fbjH1 TYR 60 H 0.19 0.23 0.19 -0.55 8.29 8.36 2fbjH1 TYR 60 HA -0.33 0.24 1.04 -0.75 4.56 4.75 2fbjH1 TYR 60 HB2 0.02 -0.06 -0.10 -0.04 3.06 2.88 2fbjH1 TYR 60 HB3 -0.04 0.08 -0.07 -0.04 2.98 2.91 2fbjH1 TYR 60 HD2 -0.02 0.01 -0.12 -0.04 7.15 6.98 2fbjH1 TYR 60 HE2 0.03 -0.06 -0.18 -0.04 6.85 6.60 2fbjH1 THR 61 H -0.04 0.55 0.14 -0.55 8.28 8.38 2fbjH1 THR 61 HA 0.30 0.10 0.52 -0.75 4.39 4.55 2fbjH1 THR 61 HB 0.10 -0.06 0.20 -0.04 4.32 4.52 2fbjH1 THR 61 HG23 0.17 -0.05 0.03 -0.04 1.22 1.32 2fbjH1 PRO 62 HA 0.10 0.09 0.36 -0.51 4.44 4.48 2fbjH1 PRO 62 HB2 0.09 -0.01 0.11 -0.04 2.28 2.43 2fbjH1 PRO 62 HB3 0.08 0.06 0.11 -0.04 2.02 2.22 2fbjH1 PRO 62 HG2 0.11 0.04 0.12 -0.04 2.03 2.26 2fbjH1 PRO 62 HG3 0.12 0.09 0.15 -0.04 2.03 2.35 2fbjH1 PRO 62 HD2 0.17 0.07 0.25 -0.04 3.68 4.12 2fbjH1 PRO 62 HD3 0.22 0.32 0.40 -0.04 3.65 4.54 2fbjH1 SER 63 H 0.10 0.10 -0.25 -0.55 8.46 7.86 2fbjH1 SER 63 HA 0.06 0.11 0.40 -0.75 4.49 4.30 2fbjH1 SER 63 HB2 0.07 0.04 0.05 -0.04 3.95 4.06 2fbjH1 SER 63 HB3 0.07 -0.01 0.07 -0.04 3.93 4.02 2fbjH1 LEU 64 H 0.10 0.34 -0.15 -0.55 8.37 8.11 2fbjH1 LEU 64 HA 0.18 0.09 0.63 -0.75 4.35 4.50 2fbjH1 LEU 64 HB2 0.10 0.12 0.14 -0.04 1.64 1.95 2fbjH1 LEU 64 HB3 0.36 -0.04 0.13 -0.04 1.64 2.05 2fbjH1 LEU 64 HG 0.10 -0.09 0.03 -0.04 1.64 1.64 2fbjH1 LEU 64 HD13 -0.09 0.02 0.04 -0.04 0.93 0.85 2fbjH1 LEU 64 HD23 0.22 0.00 -0.11 -0.04 0.89 0.95 2fbjH1 LYS 65 H 0.03 0.32 -0.27 -0.55 8.42 7.94 2fbjH1 LYS 65 HA -0.49 0.05 0.35 -0.75 4.32 3.47 2fbjH1 LYS 65 HB2 0.01 0.05 0.06 -0.04 1.87 1.95 2fbjH1 LYS 65 HB3 -0.05 0.04 0.01 -0.04 1.79 1.74 2fbjH1 LYS 65 HG2 -0.23 0.02 0.06 -0.04 1.46 1.27 2fbjH1 LYS 65 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.39 2fbjH1 LYS 65 HD2 -0.03 0.02 -0.07 -0.04 1.69 1.58 2fbjH1 LYS 65 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 2fbjH1 LYS 65 HE2 0.05 -0.01 0.03 -0.04 2.99 3.02 2fbjH1 LYS 65 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 2fbjH1 ASP 66 H -0.03 0.14 -0.49 -0.55 8.40 7.47 2fbjH1 ASP 66 HA -0.08 0.11 0.48 -0.75 4.63 4.39 2fbjH1 ASP 66 HB2 -0.02 0.09 0.04 -0.04 2.71 2.78 2fbjH1 ASP 66 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.70 2fbjH1 LYS 67 H -0.05 0.38 -0.09 -0.55 8.42 8.11 2fbjH1 LYS 67 HA -0.17 0.17 0.71 -0.75 4.32 4.27 2fbjH1 LYS 67 HB2 -0.31 -0.23 0.18 -0.04 1.87 1.47 2fbjH1 LYS 67 HB3 -0.15 0.10 -0.20 -0.04 1.79 1.49 2fbjH1 LYS 67 HG2 -0.10 0.02 -0.07 -0.04 1.46 1.27 2fbjH1 LYS 67 HG3 -0.54 0.09 -0.06 -0.04 1.46 0.91 2fbjH1 LYS 67 HD2 -0.50 0.02 -0.08 -0.04 1.69 1.09 2fbjH1 LYS 67 HD3 -0.49 -0.15 -0.05 -0.04 1.68 0.94 2fbjH1 LYS 67 HE2 -0.13 -0.04 -0.17 -0.04 2.99 2.61 2fbjH1 LYS 67 HE3 -0.11 0.07 -0.08 -0.04 2.99 2.83 2fbjH1 PHE 68 H -0.00 0.26 0.13 -0.55 8.34 8.18 2fbjH1 PHE 68 HA -0.07 0.46 1.06 -0.75 4.62 5.31 2fbjH1 PHE 68 HB2 0.00 0.05 0.03 -0.04 3.15 3.20 2fbjH1 PHE 68 HB3 0.01 -0.04 -0.08 -0.04 3.06 2.90 2fbjH1 PHE 68 HD2 -0.08 0.09 -0.06 -0.04 7.28 7.19 2fbjH1 PHE 68 HE2 0.01 -0.00 -0.09 -0.04 7.38 7.26 2fbjH1 PHE 68 HZ 0.16 0.02 -0.10 -0.04 7.32 7.37 2fbjH1 ILE 69 H 0.10 0.42 0.27 -0.55 8.25 8.49 2fbjH1 ILE 69 HA 0.23 0.17 0.83 -0.75 4.18 4.65 2fbjH1 ILE 69 HB 0.04 -0.09 0.07 -0.04 1.89 1.86 2fbjH1 ILE 69 HG12 0.01 0.01 -0.07 -0.04 1.49 1.40 2fbjH1 ILE 69 HG13 -0.02 0.16 -0.61 -0.04 1.21 0.69 2fbjH1 ILE 69 HG23 0.08 -0.00 -0.14 -0.04 0.93 0.83 2fbjH1 ILE 69 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.62 2fbjH1 ILE 70 H 0.35 0.22 0.08 -0.55 8.25 8.35 2fbjH1 ILE 70 HA 0.17 0.27 0.81 -0.75 4.18 4.67 2fbjH1 ILE 70 HB -0.04 0.01 -0.06 -0.04 1.89 1.76 2fbjH1 ILE 70 HG12 0.23 0.04 -0.11 -0.04 1.49 1.60 2fbjH1 ILE 70 HG13 0.16 -0.10 -0.27 -0.04 1.21 0.96 2fbjH1 ILE 70 HG23 0.20 0.01 -0.21 -0.04 0.93 0.89 2fbjH1 ILE 70 HD13 -0.26 0.00 -0.28 -0.04 0.88 0.30 2fbjH1 SER 71 H 0.25 0.50 0.27 -0.55 8.46 8.94 2fbjH1 SER 71 HA 0.13 0.14 0.60 -0.75 4.49 4.60 2fbjH1 SER 71 HB2 0.14 0.02 0.07 -0.04 3.95 4.14 2fbjH1 SER 71 HB3 0.12 0.09 -0.32 -0.04 3.93 3.78 2fbjH1 ARG 72 H 0.18 0.35 0.21 -0.55 8.46 8.64 2fbjH1 ARG 72 HA 0.21 0.11 0.78 -0.75 4.34 4.68 2fbjH1 ARG 72 HB2 0.31 0.01 0.08 -0.04 1.90 2.26 2fbjH1 ARG 72 HB3 0.15 0.01 -0.17 -0.04 1.80 1.76 2fbjH1 ARG 72 HG2 0.04 -0.04 -0.13 -0.04 1.67 1.50 2fbjH1 ARG 72 HG3 0.10 0.03 -0.31 -0.04 1.67 1.46 2fbjH1 ARG 72 HD2 -0.03 0.14 -0.13 -0.04 3.22 3.16 2fbjH1 ARG 72 HD3 0.04 -0.11 -0.19 -0.04 3.22 2.92 2fbjH1 ASP 73 H 0.18 0.53 0.24 -0.55 8.40 8.80 2fbjH1 ASP 73 HA 0.15 0.25 0.91 -0.75 4.63 5.18 2fbjH1 ASP 73 HB2 0.32 0.11 -0.02 -0.04 2.71 3.08 2fbjH1 ASP 73 HB3 0.11 -0.22 0.19 -0.04 2.70 2.74 2fbjH1 ASN 74 H 0.14 -0.04 0.11 -0.55 8.53 8.19 2fbjH1 ASN 74 HA 0.42 0.06 0.31 -0.75 4.76 4.80 2fbjH1 ASN 74 HB2 0.08 0.22 0.45 -0.04 2.88 3.59 2fbjH1 ASN 74 HB3 0.10 -0.04 0.08 -0.04 2.79 2.89 2fbjH1 ASN 74 HD21 -0.06 0.61 0.20 -0.04 7.03 7.74 2fbjH1 ASN 74 HD22 0.01 -0.08 0.10 -0.04 7.74 7.72 2fbjH1 ALA 75 H 0.06 0.22 -0.23 -0.55 8.40 7.90 2fbjH1 ALA 75 HA 0.02 0.14 0.47 -0.75 4.34 4.21 2fbjH1 ALA 75 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2fbjH1 LYS 76 H 0.02 0.00 0.00 -0.55 8.42 7.89 2fbjH1 LYS 76 HA -0.04 0.19 0.36 -0.75 4.32 4.08 2fbjH1 LYS 76 HB2 0.05 -0.13 0.11 -0.04 1.87 1.86 2fbjH1 LYS 76 HB3 0.00 0.06 0.02 -0.04 1.79 1.83 2fbjH1 LYS 76 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 2fbjH1 LYS 76 HG3 0.03 -0.03 0.01 -0.04 1.46 1.42 2fbjH1 LYS 76 HD2 0.05 0.03 -0.02 -0.04 1.69 1.71 2fbjH1 LYS 76 HD3 0.16 -0.03 -0.03 -0.04 1.68 1.74 2fbjH1 LYS 76 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 2fbjH1 LYS 76 HE3 0.05 0.02 -0.03 -0.04 2.99 2.99 2fbjH1 ASN 77 H -0.11 -0.04 -0.75 -0.55 8.53 7.09 2fbjH1 ASN 77 HA -0.74 -0.03 0.28 -0.75 4.76 3.52 2fbjH1 ASN 77 HB2 -0.24 0.11 -0.26 -0.04 2.88 2.44 2fbjH1 ASN 77 HB3 -0.48 0.10 0.37 -0.04 2.79 2.74 2fbjH1 ASN 77 HD21 0.04 -0.17 0.14 -0.04 7.03 7.00 2fbjH1 ASN 77 HD22 0.05 0.38 0.18 -0.04 7.74 8.31 2fbjH1 SER 78 H -0.36 -0.19 -0.16 -0.55 8.46 7.21 2fbjH1 SER 78 HA -0.53 0.48 1.12 -0.75 4.49 4.80 2fbjH1 SER 78 HB2 -0.58 -0.09 -0.09 -0.04 3.95 3.14 2fbjH1 SER 78 HB3 -0.42 0.05 0.02 -0.04 3.93 3.53 2fbjH1 LEU 79 H -0.33 0.57 0.35 -0.55 8.37 8.42 2fbjH1 LEU 79 HA 0.04 0.17 0.87 -0.75 4.35 4.68 2fbjH1 LEU 79 HB2 0.22 0.00 0.01 -0.04 1.64 1.83 2fbjH1 LEU 79 HB3 -0.10 -0.02 0.11 -0.04 1.64 1.59 2fbjH1 LEU 79 HG 0.28 0.04 -0.22 -0.04 1.64 1.71 2fbjH1 LEU 79 HD13 0.15 0.06 -0.03 -0.04 0.93 1.07 2fbjH1 LEU 79 HD23 -0.53 -0.03 -0.13 -0.04 0.89 0.16 2fbjH1 TYR 80 H 0.28 0.77 0.33 -0.55 8.29 9.11 2fbjH1 TYR 80 HA 0.31 0.37 1.05 -0.75 4.56 5.53 2fbjH1 TYR 80 HB2 0.11 -0.07 -0.10 -0.04 3.06 2.95 2fbjH1 TYR 80 HB3 0.06 0.04 0.01 -0.04 2.98 3.05 2fbjH1 TYR 80 HD2 0.08 0.07 -0.30 -0.04 7.15 6.96 2fbjH1 TYR 80 HE2 0.03 -0.03 -0.21 -0.04 6.85 6.60 2fbjH1 LEU 81 H 0.03 0.50 0.27 -0.55 8.37 8.62 2fbjH1 LEU 81 HA -0.16 0.24 0.77 -0.75 4.35 4.46 2fbjH1 LEU 81 HB2 -2.00 0.02 -0.17 -0.04 1.64 -0.56 2fbjH1 LEU 81 HB3 -1.21 -0.07 -0.01 -0.04 1.64 0.32 2fbjH1 LEU 81 HG -0.21 0.04 -0.37 -0.04 1.64 1.06 2fbjH1 LEU 81 HD13 -0.23 -0.00 -0.16 -0.04 0.93 0.50 2fbjH1 LEU 81 HD23 -0.73 -0.01 -0.16 -0.04 0.89 -0.05 2fbjH1 GLN 82 H -0.02 0.63 0.30 -0.55 8.47 8.83 2fbjH1 GLN 82 HA -0.09 0.25 0.94 -0.75 4.36 4.71 2fbjH1 GLN 82 HB2 -0.03 -0.04 -0.02 -0.04 2.15 2.01 2fbjH1 GLN 82 HB3 -0.02 -0.02 0.15 -0.04 2.02 2.09 2fbjH1 GLN 82 HG2 -0.05 -0.02 -0.11 -0.04 2.40 2.17 2fbjH1 GLN 82 HG3 -0.08 0.08 -0.23 -0.04 2.39 2.12 2fbjH1 GLN 82 HE21 -0.05 -0.02 -0.10 -0.04 6.97 6.75 2fbjH1 GLN 82 HE22 -0.06 0.01 -0.11 -0.04 7.69 7.49 2fbjH1 MET 83 H -0.15 0.62 0.36 -0.55 8.47 8.75 2fbjH1 MET 83 HA -0.40 0.28 0.96 -0.75 4.52 4.62 2fbjH1 MET 83 HB2 -0.22 -0.05 0.07 -0.04 2.15 1.91 2fbjH1 MET 83 HB3 -0.39 -0.04 -0.00 -0.04 2.03 1.55 2fbjH1 MET 83 HG2 -0.05 0.01 -0.15 -0.04 2.63 2.40 2fbjH1 MET 83 HG3 -0.23 0.00 -0.20 -0.04 2.56 2.10 2fbjH1 MET 83 HE3 -0.81 0.00 -0.15 -0.04 2.10 1.10 2fbjH1 SER 84 H -0.30 0.49 0.26 -0.55 8.46 8.36 2fbjH1 SER 84 HA -0.12 0.16 1.00 -0.75 4.49 4.78 2fbjH1 SER 84 HB2 -0.15 0.03 0.12 -0.04 3.95 3.91 2fbjH1 SER 84 HB3 -0.10 0.00 -0.04 -0.04 3.93 3.75 2fbjH1 LYS 85 H -0.17 0.08 -0.04 -0.55 8.42 7.74 2fbjH1 LYS 85 HA -0.07 0.43 0.74 -0.75 4.32 4.66 2fbjH1 LYS 85 HB2 -0.07 -0.07 0.13 -0.04 1.87 1.82 2fbjH1 LYS 85 HB3 -0.05 -0.01 0.15 -0.04 1.79 1.83 2fbjH1 LYS 85 HG2 -0.05 0.06 -0.00 -0.04 1.46 1.43 2fbjH1 LYS 85 HG3 -0.07 0.03 -0.56 -0.04 1.46 0.82 2fbjH1 LYS 85 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 2fbjH1 LYS 85 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 2fbjH1 LYS 85 HE2 -0.09 -0.07 -0.04 -0.04 2.99 2.75 2fbjH1 LYS 85 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2fbjH1 VAL 86 H -0.09 0.58 -0.27 -0.55 8.24 7.91 2fbjH1 VAL 86 HA -0.07 -0.15 0.39 -0.75 4.13 3.55 2fbjH1 VAL 86 HB -0.08 0.41 -0.10 -0.04 2.12 2.31 2fbjH1 VAL 86 HG13 -0.03 -0.02 -0.29 -0.04 0.97 0.59 2fbjH1 VAL 86 HG23 -0.11 -0.02 -0.16 -0.04 0.95 0.62 2fbjH1 ARG 87 H -0.01 0.13 0.20 -0.55 8.46 8.23 2fbjH1 ARG 87 HA 0.00 0.19 0.89 -0.75 4.34 4.67 2fbjH1 ARG 87 HB2 0.02 -0.08 0.07 -0.04 1.90 1.87 2fbjH1 ARG 87 HB3 0.02 -0.07 0.15 -0.04 1.80 1.86 2fbjH1 ARG 87 HG2 -0.01 0.11 0.02 -0.04 1.67 1.74 2fbjH1 ARG 87 HG3 0.01 -0.01 0.03 -0.04 1.67 1.65 2fbjH1 ARG 87 HD2 -0.01 0.10 -0.05 -0.04 3.22 3.21 2fbjH1 ARG 87 HD3 -0.01 0.05 0.01 -0.04 3.22 3.23 2fbjH1 SER 88 H 0.03 0.22 0.16 -0.55 8.46 8.32 2fbjH1 SER 88 HA 0.05 0.19 0.41 -0.75 4.49 4.39 2fbjH1 SER 88 HB2 0.03 0.02 0.18 -0.04 3.95 4.14 2fbjH1 SER 88 HB3 0.04 -0.03 0.13 -0.04 3.93 4.03 2fbjH1 GLU 89 H 0.04 -0.00 -0.36 -0.55 8.60 7.74 2fbjH1 GLU 89 HA 0.06 0.11 0.39 -0.75 4.29 4.09 2fbjH1 GLU 89 HB2 0.06 0.03 -0.08 -0.04 2.09 2.06 2fbjH1 GLU 89 HB3 0.05 0.05 0.07 -0.04 1.99 2.12 2fbjH1 GLU 89 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 2fbjH1 GLU 89 HG3 0.04 0.06 0.02 -0.04 2.34 2.41 2fbjH1 ASP 90 H 0.07 0.51 -0.24 -0.55 8.40 8.20 2fbjH1 ASP 90 HA 0.18 0.09 0.40 -0.75 4.63 4.56 2fbjH1 ASP 90 HB2 0.07 0.09 0.07 -0.04 2.71 2.89 2fbjH1 ASP 90 HB3 0.18 -0.00 0.04 -0.04 2.70 2.88 2fbjH1 THR 91 H 0.10 0.28 -0.37 -0.55 8.28 7.74 2fbjH1 THR 91 HA 0.13 0.17 0.50 -0.75 4.39 4.43 2fbjH1 THR 91 HB 0.09 0.08 0.25 -0.04 4.32 4.69 2fbjH1 THR 91 HG23 0.09 -0.02 0.07 -0.04 1.22 1.32 2fbjH1 ALA 92 H 0.19 0.37 0.43 -0.55 8.40 8.85 2fbjH1 ALA 92 HA 0.01 0.05 0.44 -0.75 4.34 4.08 2fbjH1 ALA 92 HB3 -0.24 0.01 -0.32 -0.04 1.41 0.82 2fbjH1 LEU 93 H -0.09 0.66 0.26 -0.55 8.37 8.65 2fbjH1 LEU 93 HA -0.03 0.15 0.67 -0.75 4.35 4.39 2fbjH1 LEU 93 HB2 -0.41 -0.02 -0.01 -0.04 1.64 1.16 2fbjH1 LEU 93 HB3 -0.23 -0.02 -0.09 -0.04 1.64 1.26 2fbjH1 LEU 93 HG -0.04 0.09 0.02 -0.04 1.64 1.67 2fbjH1 LEU 93 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.81 2fbjH1 LEU 93 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 2fbjH1 TYR 94 H 0.12 0.60 0.31 -0.55 8.29 8.78 2fbjH1 TYR 94 HA 0.13 0.24 0.94 -0.75 4.56 5.12 2fbjH1 TYR 94 HB2 0.07 -0.01 0.13 -0.04 3.06 3.21 2fbjH1 TYR 94 HB3 0.15 -0.02 -0.04 -0.04 2.98 3.04 2fbjH1 TYR 94 HD2 -0.02 0.06 -0.09 -0.04 7.15 7.06 2fbjH1 TYR 94 HE2 0.07 0.03 -0.05 -0.04 6.85 6.85 2fbjH1 TYR 95 H 0.43 0.88 0.34 -0.55 8.29 9.40 2fbjH1 TYR 95 HA 0.25 0.05 1.01 -0.75 4.56 5.12 2fbjH1 TYR 95 HB2 0.32 -0.06 -0.02 -0.04 3.06 3.26 2fbjH1 TYR 95 HB3 0.35 0.04 -0.07 -0.04 2.98 3.26 2fbjH1 TYR 95 HD2 0.28 0.02 -0.34 -0.04 7.15 7.06 2fbjH1 TYR 95 HE2 0.07 0.07 -0.22 -0.04 6.85 6.74 2fbjH1 CYS 96 H 0.02 0.06 0.18 -0.55 8.50 8.20 2fbjH1 CYS 96 HA -0.71 0.35 1.09 -0.75 4.58 4.56 2fbjH1 CYS 96 HB2 -0.79 0.09 0.06 -0.04 2.97 2.29 2fbjH1 CYS 96 HB3 -1.81 0.01 -0.02 -0.04 2.97 1.10 2fbjH1 ALA 97 H -0.40 0.66 0.32 -0.55 8.40 8.44 2fbjH1 ALA 97 HA -0.31 0.22 0.93 -0.75 4.34 4.42 2fbjH1 ALA 97 HB3 -0.86 -0.01 -0.17 -0.04 1.41 0.33 2fbjH1 ARG 98 H -0.26 0.59 0.25 -0.55 8.46 8.49 2fbjH1 ARG 98 HA -0.10 0.16 0.85 -0.75 4.34 4.49 2fbjH1 ARG 98 HB2 -0.27 0.07 0.04 -0.04 1.90 1.70 2fbjH1 ARG 98 HB3 -0.23 -0.03 0.03 -0.04 1.80 1.53 2fbjH1 ARG 98 HG2 -0.40 -0.02 -0.05 -0.04 1.67 1.17 2fbjH1 ARG 98 HG3 -0.16 -0.09 -0.07 -0.04 1.67 1.31 2fbjH1 ARG 98 HD2 -0.62 0.12 -0.09 -0.04 3.22 2.59 2fbjH1 ARG 98 HD3 -1.65 -0.02 -0.10 -0.04 3.22 1.41 2fbjH1 LEU 99 H 0.01 0.58 0.26 -0.55 8.37 8.67 2fbjH1 LEU 99 HA -0.12 0.16 0.64 -0.75 4.35 4.27 2fbjH1 LEU 99 HB2 0.13 0.05 -0.10 -0.04 1.64 1.67 2fbjH1 LEU 99 HB3 -0.03 0.04 -0.15 -0.04 1.64 1.46 2fbjH1 LEU 99 HG -0.01 -0.03 -0.32 -0.04 1.64 1.24 2fbjH1 LEU 99 HD13 0.15 -0.02 -0.26 -0.04 0.93 0.76 2fbjH1 LEU 99 HD23 -0.07 -0.02 -0.38 -0.04 0.89 0.38 2fbjH1 HIS 100 H 0.02 0.58 0.29 -0.55 8.41 8.75 2fbjH1 HIS 100 HA -0.13 0.15 0.81 -0.75 4.63 4.70 2fbjH1 HIS 100 HB2 0.07 0.07 0.10 -0.04 3.26 3.46 2fbjH1 HIS 100 HB3 0.13 -0.05 0.17 -0.04 3.20 3.40 2fbjH1 HIS 100 HD2 -0.03 0.13 -0.54 -0.04 6.97 6.49 2fbjH1 HIS 100 HE1 0.16 0.01 -0.03 -0.04 7.75 7.85 2fbjH1 TYR 101 H -0.17 0.14 0.16 -0.55 8.29 7.87 2fbjH1 TYR 101 HA -0.13 0.04 0.45 -0.75 4.56 4.16 2fbjH1 TYR 101 HB2 0.17 0.03 0.06 -0.04 3.06 3.28 2fbjH1 TYR 101 HB3 -0.19 0.00 0.10 -0.04 2.98 2.85 2fbjH1 TYR 101 HD2 -0.04 -0.01 0.07 -0.04 7.15 7.14 2fbjH1 TYR 101 HE2 -0.05 0.02 0.03 -0.04 6.85 6.81 2fbjH1 TYR 102 H -0.23 0.13 0.17 -0.55 8.29 7.82 2fbjH1 TYR 102 HA -0.04 0.02 0.26 -0.75 4.56 4.05 2fbjH1 TYR 102 HB2 0.02 0.18 0.00 -0.04 3.06 3.22 2fbjH1 TYR 102 HB3 -0.03 0.02 0.14 -0.04 2.98 3.08 2fbjH1 TYR 102 HD2 0.02 0.02 -0.16 -0.04 7.15 7.00 2fbjH1 TYR 102 HE2 -0.04 0.01 -0.02 -0.04 6.85 6.75 2fbjH1 GLY 103 H -0.08 0.16 -0.18 -0.55 8.43 7.79 2fbjH1 GLY 103 HA2 -0.13 0.03 0.20 -0.51 4.01 3.59 2fbjH1 GLY 103 HA3 -0.14 0.02 0.37 -0.51 4.01 3.75 2fbjH1 TYR 104 H 0.13 0.22 -0.28 -0.55 8.29 7.82 2fbjH1 TYR 104 HA -0.04 0.14 0.64 -0.75 4.56 4.54 2fbjH1 TYR 104 HB2 0.01 0.07 -0.16 -0.04 3.06 2.94 2fbjH1 TYR 104 HB3 0.03 0.01 -0.05 -0.04 2.98 2.93 2fbjH1 TYR 104 HD2 0.01 -0.03 -0.10 -0.04 7.15 6.98 2fbjH1 TYR 104 HE2 -0.06 0.00 -0.07 -0.04 6.85 6.68 2fbjH1 ASN 105 H -0.09 0.22 0.00 -0.55 8.53 8.11 2fbjH1 ASN 105 HA -0.44 0.13 0.34 -0.75 4.76 4.04 2fbjH1 ASN 105 HB2 -0.16 0.01 0.06 -0.04 2.88 2.75 2fbjH1 ASN 105 HB3 -1.22 0.03 -0.12 -0.04 2.79 1.43 2fbjH1 ASN 105 HD21 -0.10 -0.00 -0.13 -0.04 7.03 6.76 2fbjH1 ASN 105 HD22 0.01 0.01 -0.06 -0.04 7.74 7.67 2fbjH1 ALA 106 H -0.67 0.42 0.26 -0.55 8.40 7.86 2fbjH1 ALA 106 HA -1.13 0.06 0.45 -0.75 4.34 2.97 2fbjH1 ALA 106 HB3 -1.11 -0.01 0.01 -0.04 1.41 0.26 2fbjH1 TYR 107 H -0.35 0.26 0.08 -0.55 8.29 7.73 2fbjH1 TYR 107 HA -0.04 0.24 0.83 -0.75 4.56 4.84 2fbjH1 TYR 107 HB2 -0.28 -0.10 -0.01 -0.04 3.06 2.62 2fbjH1 TYR 107 HB3 -0.11 0.08 -0.05 -0.04 2.98 2.86 2fbjH1 TYR 107 HD2 -0.24 0.00 -0.06 -0.04 7.15 6.81 2fbjH1 TYR 107 HE2 -0.08 -0.01 -0.04 -0.04 6.85 6.68 2fbjH1 TRP 108 H 0.30 0.28 0.14 -0.55 7.97 8.14 2fbjH1 TRP 108 HA -0.04 0.15 0.97 -0.75 4.62 4.95 2fbjH1 TRP 108 HB2 -0.08 0.01 0.02 -0.04 3.23 3.14 2fbjH1 TRP 108 HB3 -0.10 0.12 -0.02 -0.04 3.23 3.19 2fbjH1 TRP 108 HD1 -0.21 0.01 -0.38 -0.04 7.22 6.61 2fbjH1 TRP 108 HE1 -0.19 0.15 -0.06 -0.04 10.20 10.06 2fbjH1 TRP 108 HE3 -0.40 0.04 -0.14 -0.04 7.59 7.05 2fbjH1 TRP 108 HZ2 -0.10 -0.01 -0.08 -0.04 7.44 7.21 2fbjH1 TRP 108 HZ3 -0.43 -0.02 -0.17 -0.04 7.13 6.47 2fbjH1 TRP 108 HH2 -0.08 -0.04 -0.12 -0.04 7.19 6.91 2fbjH1 GLY 109 H 0.22 0.45 0.27 -0.55 8.43 8.82 2fbjH1 GLY 109 HA2 0.13 0.25 0.69 -0.51 4.01 4.57 2fbjH1 GLY 109 HA3 0.14 -0.15 0.40 -0.51 4.01 3.89 2fbjH1 GLN 110 H 0.13 0.15 0.27 -0.55 8.47 8.48 2fbjH1 GLN 110 HA 0.21 0.21 0.83 -0.75 4.36 4.85 2fbjH1 GLN 110 HB2 0.09 -0.02 0.19 -0.04 2.15 2.37 2fbjH1 GLN 110 HB3 0.08 0.06 0.14 -0.04 2.02 2.26 2fbjH1 GLN 110 HG2 0.05 -0.01 0.07 -0.04 2.40 2.47 2fbjH1 GLN 110 HG3 0.07 -0.00 0.11 -0.04 2.39 2.53 2fbjH1 GLN 110 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 2fbjH1 GLN 110 HE22 0.07 -0.02 -0.01 -0.04 7.69 7.69 2fbjH1 GLY 111 H 0.17 -0.15 -0.06 -0.55 8.43 7.84 2fbjH1 GLY 111 HA2 -0.00 0.18 0.40 -0.51 4.01 4.08 2fbjH1 GLY 111 HA3 -0.30 0.13 0.44 -0.51 4.01 3.77 2fbjH1 THR 112 H 0.06 0.51 0.32 -0.55 8.28 8.62 2fbjH1 THR 112 HA 0.03 0.14 0.73 -0.75 4.39 4.53 2fbjH1 THR 112 HB 0.09 0.04 -0.24 -0.04 4.32 4.17 2fbjH1 THR 112 HG23 0.15 0.04 -0.07 -0.04 1.22 1.30 2fbjH1 LEU 113 H 0.01 0.15 0.10 -0.55 8.37 8.09 2fbjH1 LEU 113 HA 0.07 0.27 0.72 -0.75 4.35 4.66 2fbjH1 LEU 113 HB2 -0.01 -0.02 0.03 -0.04 1.64 1.61 2fbjH1 LEU 113 HB3 -0.01 -0.06 -0.09 -0.04 1.64 1.44 2fbjH1 LEU 113 HG -0.01 0.05 -0.13 -0.04 1.64 1.51 2fbjH1 LEU 113 HD13 -0.04 -0.01 -0.09 -0.04 0.93 0.75 2fbjH1 LEU 113 HD23 0.02 0.03 -0.24 -0.04 0.89 0.65 2fbjH1 VAL 114 H 0.16 0.69 0.38 -0.55 8.24 8.92 2fbjH1 VAL 114 HA 0.01 0.11 0.91 -0.75 4.13 4.41 2fbjH1 VAL 114 HB 0.20 0.05 0.16 -0.04 2.12 2.49 2fbjH1 VAL 114 HG13 -0.05 -0.00 -0.23 -0.04 0.97 0.65 2fbjH1 VAL 114 HG23 -0.17 0.01 -0.14 -0.04 0.95 0.60 2fbjH1 THR 115 H 0.00 0.71 0.17 -0.55 8.28 8.61 2fbjH1 THR 115 HA 0.05 0.10 0.78 -0.75 4.39 4.57 2fbjH1 THR 115 HB -0.08 -0.01 -0.01 -0.04 4.32 4.18 2fbjH1 THR 115 HG23 -0.04 0.01 -0.13 -0.04 1.22 1.01 2fbjH1 VAL 116 H 0.07 0.21 0.08 -0.55 8.24 8.06 2fbjH1 VAL 116 HA 0.04 0.35 0.59 -0.75 4.13 4.36 2fbjH1 VAL 116 HB 0.06 -0.05 -0.02 -0.04 2.12 2.07 2fbjH1 VAL 116 HG13 0.02 -0.02 -0.56 -0.04 0.97 0.37 2fbjH1 VAL 116 HG23 0.04 0.02 -0.32 -0.04 0.95 0.65 2fbjH1 SER 117 H 0.07 0.77 0.29 -0.55 8.46 9.04 2fbjH1 SER 117 HA 0.09 0.03 0.60 -0.75 4.49 4.45 2fbjH1 SER 117 HB2 0.27 0.10 -0.16 -0.04 3.95 4.12 2fbjH1 SER 117 HB3 0.35 0.05 -0.15 -0.04 3.93 4.14 2fbjH1 ALA 118 H 0.05 0.11 0.18 -0.55 8.40 8.19 2fbjH1 ALA 118 HA 0.04 0.15 0.66 -0.75 4.34 4.44 2fbjH1 ALA 118 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 2fbjH1 GLU 119 H 0.03 -0.05 0.01 -0.55 8.60 8.05 2fbjH1 GLU 119 HA -0.05 0.03 0.40 -0.75 4.29 3.92 2fbjH1 GLU 119 HB2 -0.41 -0.04 -0.02 -0.04 2.09 1.59 2fbjH1 GLU 119 HB3 -0.38 0.13 -0.06 -0.04 1.99 1.64 2fbjH1 GLU 119 HG2 -0.19 -0.16 0.10 -0.04 2.34 2.05 2fbjH1 GLU 119 HG3 -0.56 0.10 0.06 -0.04 2.34 1.91 2fbjH1 SER 120 H 0.01 0.08 0.12 -0.55 8.46 8.12 2fbjH1 SER 120 HA 0.11 0.04 0.49 -0.75 4.49 4.37 2fbjH1 SER 120 HB2 0.03 -0.04 0.12 -0.04 3.95 4.02 2fbjH1 SER 120 HB3 0.06 0.11 0.03 -0.04 3.93 4.09 2fbjH1 ALA 121 H 0.12 0.04 0.12 -0.55 8.40 8.13 2fbjH1 ALA 121 HA 0.25 0.17 0.27 -0.75 4.34 4.27 2fbjH1 ALA 121 HB3 0.08 -0.02 0.13 -0.04 1.41 1.56 2fbjH1 ARG 122 H 0.21 0.68 0.33 -0.55 8.46 9.12 2fbjH1 ARG 122 HA 0.10 0.02 0.60 -0.75 4.34 4.30 2fbjH1 ARG 122 HB2 0.13 0.05 -0.26 -0.04 1.90 1.78 2fbjH1 ARG 122 HB3 0.14 -0.06 -0.08 -0.04 1.80 1.77 2fbjH1 ARG 122 HG2 0.07 0.01 0.11 -0.04 1.67 1.82 2fbjH1 ARG 122 HG3 0.06 -0.02 0.03 -0.04 1.67 1.69 2fbjH1 ARG 122 HD2 0.02 -0.13 -0.10 -0.04 3.22 2.97 2fbjH1 ARG 122 HD3 0.05 0.09 -0.23 -0.04 3.22 3.09 2fbjH1 ASN 123 H 0.09 0.10 0.14 -0.55 8.53 8.31 2fbjH1 ASN 123 HA 0.15 0.10 0.67 -0.75 4.76 4.93 2fbjH1 ASN 123 HB2 0.05 -0.02 0.09 -0.04 2.88 2.95 2fbjH1 ASN 123 HB3 0.04 0.10 0.07 -0.04 2.79 2.96 2fbjH1 ASN 123 HD21 0.04 -0.02 -0.00 -0.04 7.03 7.00 2fbjH1 ASN 123 HD22 0.04 0.00 0.03 -0.04 7.74 7.77 2fbjH1 PRO 124 HA 0.09 0.35 0.23 -0.51 4.44 4.60 2fbjH1 PRO 124 HB2 -0.12 -0.02 -0.28 -0.04 2.28 1.81 2fbjH1 PRO 124 HB3 -0.22 -0.00 -0.21 -0.04 2.02 1.54 2fbjH1 PRO 124 HG2 -0.14 0.01 -0.06 -0.04 2.03 1.79 2fbjH1 PRO 124 HG3 -0.45 0.01 -0.08 -0.04 2.03 1.47 2fbjH1 PRO 124 HD2 0.02 0.05 0.18 -0.04 3.68 3.89 2fbjH1 PRO 124 HD3 -0.13 0.16 0.14 -0.04 3.65 3.78 2fbjH1 THR 125 H 0.01 0.61 0.30 -0.55 8.28 8.65 2fbjH1 THR 125 HA -0.14 0.13 0.84 -0.75 4.39 4.47 2fbjH1 THR 125 HB -0.25 -0.06 0.06 -0.04 4.32 4.03 2fbjH1 THR 125 HG23 -0.31 0.00 0.01 -0.04 1.22 0.88 2fbjH1 ILE 126 H -0.25 0.19 0.11 -0.55 8.25 7.75 2fbjH1 ILE 126 HA -0.15 0.36 1.04 -0.75 4.18 4.67 2fbjH1 ILE 126 HB -0.12 -0.01 -0.04 -0.04 1.89 1.68 2fbjH1 ILE 126 HG12 -0.11 -0.02 -0.23 -0.04 1.49 1.09 2fbjH1 ILE 126 HG13 -0.12 -0.08 -0.53 -0.04 1.21 0.44 2fbjH1 ILE 126 HG23 -0.08 -0.01 -0.27 -0.04 0.93 0.53 2fbjH1 ILE 126 HD13 -0.11 0.02 -0.16 -0.04 0.88 0.58 2fbjH1 TYR 127 H 0.02 0.60 0.35 -0.55 8.29 8.70 2fbjH1 TYR 127 HA 0.01 0.22 0.97 -0.75 4.56 5.01 2fbjH1 TYR 127 HB2 0.00 -0.05 0.04 -0.04 3.06 3.02 2fbjH1 TYR 127 HB3 0.00 0.08 0.01 -0.04 2.98 3.04 2fbjH1 TYR 127 HD2 -0.02 0.01 -0.04 -0.04 7.15 7.07 2fbjH1 TYR 127 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.74 2fbjH1 PRO 128 HA 0.13 0.19 0.62 -0.51 4.44 4.87 2fbjH1 PRO 128 HB2 0.09 -0.01 -0.04 -0.04 2.28 2.28 2fbjH1 PRO 128 HB3 0.09 0.05 0.08 -0.04 2.02 2.21 2fbjH1 PRO 128 HG2 0.08 0.02 0.11 -0.04 2.03 2.19 2fbjH1 PRO 128 HG3 0.08 0.06 0.11 -0.04 2.03 2.24 2fbjH1 PRO 128 HD2 0.20 0.09 0.24 -0.04 3.68 4.18 2fbjH1 PRO 128 HD3 0.14 0.20 0.25 -0.04 3.65 4.19 2fbjH1 LEU 129 H 0.15 0.57 0.21 -0.55 8.37 8.75 2fbjH1 LEU 129 HA 0.06 0.13 0.74 -0.75 4.35 4.53 2fbjH1 LEU 129 HB2 0.12 -0.13 0.03 -0.04 1.64 1.62 2fbjH1 LEU 129 HB3 0.06 0.04 -0.06 -0.04 1.64 1.64 2fbjH1 LEU 129 HG 0.11 0.00 -0.39 -0.04 1.64 1.32 2fbjH1 LEU 129 HD13 0.10 -0.02 -0.21 -0.04 0.93 0.76 2fbjH1 LEU 129 HD23 0.04 0.02 -0.10 -0.04 0.89 0.81 2fbjH1 THR 130 H 0.04 0.32 0.06 -0.55 8.28 8.16 2fbjH1 THR 130 HA 0.03 0.21 0.71 -0.75 4.39 4.58 2fbjH1 THR 130 HB 0.06 0.05 -0.20 -0.04 4.32 4.18 2fbjH1 THR 130 HG23 0.04 -0.03 -0.15 -0.04 1.22 1.03 2fbjH1 LEU 131 H 0.01 0.29 0.15 -0.55 8.37 8.28 2fbjH1 LEU 131 HA 0.01 0.23 0.92 -0.75 4.35 4.75 2fbjH1 LEU 131 HB2 0.00 0.06 0.08 -0.04 1.64 1.74 2fbjH1 LEU 131 HB3 0.01 -0.01 -0.16 -0.04 1.64 1.44 2fbjH1 LEU 131 HG -0.00 -0.03 -0.22 -0.04 1.64 1.34 2fbjH1 LEU 131 HD13 -0.00 0.01 -0.10 -0.04 0.93 0.80 2fbjH1 LEU 131 HD23 -0.00 -0.01 0.04 -0.04 0.89 0.88 2fbjH1 PRO 132 HA 0.00 0.09 0.49 -0.51 4.44 4.51 2fbjH1 PRO 132 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.18 2fbjH1 PRO 132 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 2fbjH1 PRO 132 HG2 -0.00 0.11 -0.06 -0.04 2.03 2.03 2fbjH1 PRO 132 HG3 -0.00 0.06 0.06 -0.04 2.03 2.11 2fbjH1 PRO 132 HD2 0.00 0.11 0.21 -0.04 3.68 3.95 2fbjH1 PRO 132 HD3 0.00 0.19 0.18 -0.04 3.65 3.98 2fbjH1 PRO 133 HA 0.00 0.08 0.38 -0.51 4.44 4.40 2fbjH1 PRO 133 HB2 0.00 0.00 0.05 -0.04 2.28 2.30 2fbjH1 PRO 133 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2fbjH1 PRO 133 HG2 0.00 0.06 0.06 -0.04 2.03 2.11 2fbjH1 PRO 133 HG3 0.00 0.02 0.08 -0.04 2.03 2.10 2fbjH1 PRO 133 HD2 0.00 0.12 0.16 -0.04 3.68 3.93 2fbjH1 PRO 133 HD3 0.00 0.12 0.15 -0.04 3.65 3.89 2fbjH1 ALA 134 H 0.00 0.08 -0.55 -0.55 8.40 7.38 2fbjH1 ALA 134 HA -0.00 0.15 0.78 -0.75 4.34 4.52 2fbjH1 ALA 134 HB3 -0.00 -0.01 0.06 -0.04 1.41 1.42 2fbjH1 LEU 135 H -0.00 0.14 -0.06 -0.55 8.37 7.89 2fbjH1 LEU 135 HA -0.00 0.02 0.31 -0.75 4.35 3.92 2fbjH1 LEU 135 HB2 -0.00 0.01 -0.20 -0.04 1.64 1.42 2fbjH1 LEU 135 HB3 -0.00 -0.05 -0.06 -0.04 1.64 1.49 2fbjH1 LEU 135 HG -0.00 -0.03 0.19 -0.04 1.64 1.76 2fbjH1 LEU 135 HD13 -0.00 0.04 0.12 -0.04 0.93 1.05 2fbjH1 LEU 135 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 2fbjH1 SER 136 H -0.00 0.24 0.14 -0.55 8.46 8.29 2fbjH1 SER 136 HA -0.00 0.11 0.39 -0.75 4.49 4.23 2fbjH1 SER 136 HB2 -0.00 -0.03 -0.24 -0.04 3.95 3.63 2fbjH1 SER 136 HB3 -0.01 -0.10 0.16 -0.04 3.93 3.95 2fbjH1 SER 137 H -0.01 0.21 0.10 -0.55 8.46 8.22 2fbjH1 SER 137 HA -0.01 -0.05 0.23 -0.75 4.49 3.91 2fbjH1 SER 137 HB2 -0.00 0.27 0.42 -0.04 3.95 4.60 2fbjH1 SER 137 HB3 -0.01 0.00 0.11 -0.04 3.93 4.00 2fbjH1 ASP 138 H -0.01 0.01 -0.05 -0.55 8.40 7.80 2fbjH1 ASP 138 HA -0.01 -0.27 0.46 -0.75 4.63 4.04 2fbjH1 ASP 138 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 2fbjH1 ASP 138 HB3 -0.01 0.14 0.07 -0.04 2.70 2.86 2fbjH1 PRO 139 HA -0.02 -0.24 0.44 -0.51 4.44 4.11 2fbjH1 PRO 139 HB2 -0.03 0.12 -0.13 -0.04 2.28 2.20 2fbjH1 PRO 139 HB3 -0.03 -0.05 -0.28 -0.04 2.02 1.62 2fbjH1 PRO 139 HG2 -0.02 0.06 -0.00 -0.04 2.03 2.03 2fbjH1 PRO 139 HG3 -0.02 -0.01 -0.00 -0.04 2.03 1.96 2fbjH1 PRO 139 HD2 -0.01 0.09 0.15 -0.04 3.68 3.87 2fbjH1 PRO 139 HD3 -0.01 0.19 0.51 -0.04 3.65 4.30 2fbjH1 VAL 140 H -0.03 0.58 0.26 -0.55 8.24 8.50 2fbjH1 VAL 140 HA -0.03 -0.00 0.65 -0.75 4.13 4.00 2fbjH1 VAL 140 HB -0.04 0.06 0.07 -0.04 2.12 2.16 2fbjH1 VAL 140 HG13 -0.04 0.04 -0.10 -0.04 0.97 0.83 2fbjH1 VAL 140 HG23 -0.02 -0.02 0.08 -0.04 0.95 0.95 2fbjH1 ILE 141 H -0.03 0.20 0.20 -0.55 8.25 8.08 2fbjH1 ILE 141 HA -0.07 0.32 0.97 -0.75 4.18 4.64 2fbjH1 ILE 141 HB -0.01 -0.04 0.06 -0.04 1.89 1.86 2fbjH1 ILE 141 HG12 -0.02 0.01 -0.12 -0.04 1.49 1.31 2fbjH1 ILE 141 HG13 -0.03 -0.06 -0.63 -0.04 1.21 0.45 2fbjH1 ILE 141 HG23 0.00 -0.01 -0.16 -0.04 0.93 0.72 2fbjH1 ILE 141 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.74 2fbjH1 ILE 142 H -0.15 0.68 0.37 -0.55 8.25 8.60 2fbjH1 ILE 142 HA -0.00 0.28 0.91 -0.75 4.18 4.62 2fbjH1 ILE 142 HB 0.04 -0.01 0.10 -0.04 1.89 1.98 2fbjH1 ILE 142 HG12 -0.21 -0.01 -0.13 -0.04 1.49 1.10 2fbjH1 ILE 142 HG13 -0.53 -0.08 -0.07 -0.04 1.21 0.49 2fbjH1 ILE 142 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2fbjH1 ILE 142 HD13 -0.08 -0.01 -0.17 -0.04 0.88 0.58 2fbjH1 GLY 143 H 0.15 0.53 0.39 -0.55 8.43 8.96 2fbjH1 GLY 143 HA2 0.38 0.13 0.87 -0.51 4.01 4.88 2fbjH1 GLY 143 HA3 0.20 0.02 0.38 -0.51 4.01 4.10 2fbjH1 CYS 144 H 0.35 0.60 0.32 -0.55 8.50 9.22 2fbjH1 CYS 144 HA 0.14 0.24 0.80 -0.75 4.58 5.00 2fbjH1 CYS 144 HB2 -0.01 -0.04 0.01 -0.04 2.97 2.90 2fbjH1 CYS 144 HB3 -0.05 0.01 -0.12 -0.04 2.97 2.78 2fbjH1 LEU 145 H 0.13 0.78 0.27 -0.55 8.37 9.01 2fbjH1 LEU 145 HA 0.13 0.14 0.93 -0.75 4.35 4.80 2fbjH1 LEU 145 HB2 0.11 -0.01 0.02 -0.04 1.64 1.72 2fbjH1 LEU 145 HB3 0.19 -0.02 0.15 -0.04 1.64 1.92 2fbjH1 LEU 145 HG 0.20 0.00 -0.25 -0.04 1.64 1.55 2fbjH1 LEU 145 HD13 0.10 0.03 -0.08 -0.04 0.93 0.94 2fbjH1 LEU 145 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.80 2fbjH1 ILE 146 H 0.13 0.74 0.23 -0.55 8.25 8.80 2fbjH1 ILE 146 HA 0.01 0.12 0.57 -0.75 4.18 4.13 2fbjH1 ILE 146 HB 0.04 -0.04 0.03 -0.04 1.89 1.88 2fbjH1 ILE 146 HG12 -0.09 0.01 -0.23 -0.04 1.49 1.13 2fbjH1 ILE 146 HG13 -0.00 -0.06 -0.47 -0.04 1.21 0.63 2fbjH1 ILE 146 HG23 -0.27 -0.00 -0.19 -0.04 0.93 0.42 2fbjH1 ILE 146 HD13 -0.04 -0.00 -0.22 -0.04 0.88 0.57 2fbjH1 HIS 147 H 0.13 0.83 0.31 -0.55 8.41 9.13 2fbjH1 HIS 147 HA 0.18 0.11 1.05 -0.75 4.63 5.21 2fbjH1 HIS 147 HB2 0.18 -0.04 -0.14 -0.04 3.26 3.22 2fbjH1 HIS 147 HB3 0.15 0.08 0.06 -0.04 3.20 3.44 2fbjH1 HIS 147 HD2 0.21 0.02 -0.13 -0.04 6.97 7.02 2fbjH1 HIS 147 HE1 0.05 -0.03 -0.05 -0.04 7.75 7.68 2fbjH1 ASP 148 H -0.26 0.18 0.23 -0.55 8.40 8.00 2fbjH1 ASP 148 HA -0.19 -0.01 0.34 -0.75 4.63 4.02 2fbjH1 ASP 148 HB2 -0.52 -0.07 -0.18 -0.04 2.71 1.90 2fbjH1 ASP 148 HB3 -0.07 0.08 0.20 -0.04 2.70 2.87 2fbjH1 TYR 149 H -0.17 0.40 0.13 -0.55 8.29 8.10 2fbjH1 TYR 149 HA 0.05 0.25 0.46 -0.75 4.56 4.57 2fbjH1 TYR 149 HB2 -0.12 0.15 0.00 -0.04 3.06 3.04 2fbjH1 TYR 149 HB3 -0.08 -0.04 -0.44 -0.04 2.98 2.37 2fbjH1 TYR 149 HD2 -0.18 0.07 -0.34 -0.04 7.15 6.66 2fbjH1 TYR 149 HE2 -0.10 0.08 -0.10 -0.04 6.85 6.69 2fbjH1 PHE 150 H 0.32 0.69 0.27 -0.55 8.34 9.06 2fbjH1 PHE 150 HA 0.18 -0.07 0.41 -0.75 4.62 4.39 2fbjH1 PHE 150 HB2 0.02 0.03 -0.22 -0.04 3.15 2.94 2fbjH1 PHE 150 HB3 0.06 0.10 -0.13 -0.04 3.06 3.06 2fbjH1 PHE 150 HD2 0.11 0.03 -0.24 -0.04 7.28 7.14 2fbjH1 PHE 150 HE2 0.08 0.05 -0.10 -0.04 7.38 7.36 2fbjH1 PHE 150 HZ 0.05 -0.07 -0.07 -0.04 7.32 7.19 2fbjH1 PRO 151 HA -1.13 0.12 0.29 -0.51 4.44 3.21 2fbjH1 PRO 151 HB2 -0.31 -0.08 -0.01 -0.04 2.28 1.84 2fbjH1 PRO 151 HB3 -0.78 0.07 0.01 -0.04 2.02 1.28 2fbjH1 PRO 151 HG2 -0.12 -0.01 -0.10 -0.04 2.03 1.76 2fbjH1 PRO 151 HG3 -0.17 0.01 0.01 -0.04 2.03 1.83 2fbjH1 PRO 151 HD2 0.02 0.11 0.19 -0.04 3.68 3.96 2fbjH1 PRO 151 HD3 -0.07 0.09 0.25 -0.04 3.65 3.88 2fbjH1 SER 152 H -0.23 0.11 0.04 -0.55 8.46 7.83 2fbjH1 SER 152 HA -0.16 0.09 0.21 -0.75 4.49 3.89 2fbjH1 SER 152 HB2 -0.41 0.09 -0.02 -0.04 3.95 3.57 2fbjH1 SER 152 HB3 -1.28 -0.02 0.04 -0.04 3.93 2.63 2fbjH1 GLY 153 H -0.05 -0.05 -0.12 -0.55 8.43 7.66 2fbjH1 GLY 153 HA2 -0.02 -0.04 0.22 -0.51 4.01 3.67 2fbjH1 GLY 153 HA3 0.02 0.04 0.24 -0.51 4.01 3.80 2fbjH1 THR 154 H -0.01 0.10 0.18 -0.55 8.28 8.00 2fbjH1 THR 154 HA 0.02 0.14 0.79 -0.75 4.39 4.58 2fbjH1 THR 154 HB 0.00 0.02 -0.03 -0.04 4.32 4.27 2fbjH1 THR 154 HG23 -0.02 -0.01 0.08 -0.04 1.22 1.23 2fbjH1 MET 155 H 0.02 0.21 0.12 -0.55 8.47 8.27 2fbjH1 MET 155 HA -0.00 0.28 0.94 -0.75 4.52 4.99 2fbjH1 MET 155 HB2 -0.01 -0.00 0.09 -0.04 2.15 2.19 2fbjH1 MET 155 HB3 -0.06 -0.02 -0.11 -0.04 2.03 1.79 2fbjH1 MET 155 HG2 -0.06 0.05 -0.23 -0.04 2.63 2.35 2fbjH1 MET 155 HG3 -0.23 -0.00 -0.10 -0.04 2.56 2.19 2fbjH1 MET 155 HE3 -1.23 0.01 -0.14 -0.04 2.10 0.70 2fbjH1 ASN 156 H -0.03 0.75 0.30 -0.55 8.53 9.00 2fbjH1 ASN 156 HA -0.01 0.14 0.85 -0.75 4.76 4.97 2fbjH1 ASN 156 HB2 -0.01 0.02 -0.01 -0.04 2.88 2.83 2fbjH1 ASN 156 HB3 -0.03 -0.03 0.14 -0.04 2.79 2.83 2fbjH1 ASN 156 HD21 -0.01 -0.02 -0.08 -0.04 7.03 6.87 2fbjH1 ASN 156 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 2fbjH1 VAL 157 H -0.02 0.26 0.11 -0.55 8.24 8.04 2fbjH1 VAL 157 HA -0.12 0.44 1.15 -0.75 4.13 4.85 2fbjH1 VAL 157 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 2fbjH1 VAL 157 HG13 -0.24 -0.01 -0.15 -0.04 0.97 0.54 2fbjH1 VAL 157 HG23 -0.03 0.01 -0.24 -0.04 0.95 0.65 2fbjH1 THR 158 H -0.16 0.69 0.30 -0.55 8.28 8.56 2fbjH1 THR 158 HA 0.04 0.08 0.71 -0.75 4.39 4.47 2fbjH1 THR 158 HB -0.06 0.01 0.02 -0.04 4.32 4.24 2fbjH1 THR 158 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 2fbjH1 TRP 159 H 0.22 0.22 0.15 -0.55 7.97 8.01 2fbjH1 TRP 159 HA 0.01 0.27 0.95 -0.75 4.62 5.09 2fbjH1 TRP 159 HB2 0.00 0.07 0.06 -0.04 3.23 3.33 2fbjH1 TRP 159 HB3 0.01 -0.08 0.01 -0.04 3.23 3.13 2fbjH1 TRP 159 HD1 0.01 0.01 -0.19 -0.04 7.22 7.01 2fbjH1 TRP 159 HE1 0.03 -0.03 -0.34 -0.04 10.20 9.82 2fbjH1 TRP 159 HE3 0.01 -0.04 -0.33 -0.04 7.59 7.19 2fbjH1 TRP 159 HZ2 0.04 0.04 -0.23 -0.04 7.44 7.25 2fbjH1 TRP 159 HZ3 0.02 0.09 -0.25 -0.04 7.13 6.95 2fbjH1 TRP 159 HH2 0.03 0.07 -0.34 -0.04 7.19 6.90 2fbjH1 GLY 160 H 0.28 0.66 0.31 -0.55 8.43 9.14 2fbjH1 GLY 160 HA2 0.08 0.05 0.33 -0.51 4.01 3.96 2fbjH1 GLY 160 HA3 0.12 -0.11 0.40 -0.51 4.01 3.90 2fbjH1 LYS 161 H 0.20 0.09 -0.31 -0.55 8.42 7.85 2fbjH1 LYS 161 HA 0.06 0.16 0.91 -0.75 4.32 4.69 2fbjH1 LYS 161 HB2 0.05 -0.06 -0.03 -0.04 1.87 1.79 2fbjH1 LYS 161 HB3 0.01 0.01 -0.15 -0.04 1.79 1.63 2fbjH1 LYS 161 HG2 0.03 0.03 0.04 -0.04 1.46 1.51 2fbjH1 LYS 161 HG3 0.06 -0.00 -0.22 -0.04 1.46 1.25 2fbjH1 LYS 161 HD2 0.03 0.02 -0.03 -0.04 1.69 1.68 2fbjH1 LYS 161 HD3 0.02 -0.05 -0.09 -0.04 1.68 1.52 2fbjH1 LYS 161 HE2 0.00 0.35 0.04 -0.04 2.99 3.34 2fbjH1 LYS 161 HE3 0.00 -0.09 -0.03 -0.04 2.99 2.83 2fbjH1 SER 162 H 0.03 0.31 0.21 -0.55 8.46 8.47 2fbjH1 SER 162 HA 0.02 0.14 0.66 -0.75 4.49 4.55 2fbjH1 SER 162 HB2 0.02 0.00 -0.02 -0.04 3.95 3.91 2fbjH1 SER 162 HB3 0.04 0.07 0.06 -0.04 3.93 4.06 2fbjH1 GLY 163 H -0.00 0.43 0.25 -0.55 8.43 8.56 2fbjH1 GLY 163 HA2 0.00 0.10 0.42 -0.51 4.01 4.02 2fbjH1 GLY 163 HA3 -0.00 0.00 0.42 -0.51 4.01 3.92 2fbjH1 LYS 164 H -0.01 0.13 0.19 -0.55 8.42 8.18 2fbjH1 LYS 164 HA -0.01 0.18 0.58 -0.75 4.32 4.32 2fbjH1 LYS 164 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.98 2fbjH1 LYS 164 HB3 -0.01 -0.00 0.06 -0.04 1.79 1.80 2fbjH1 LYS 164 HG2 -0.01 0.05 0.11 -0.04 1.46 1.57 2fbjH1 LYS 164 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 2fbjH1 LYS 164 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2fbjH1 LYS 164 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2fbjH1 LYS 164 HE2 -0.01 -0.00 -0.09 -0.04 2.99 2.85 2fbjH1 LYS 164 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2fbjH1 ASP 165 H -0.01 0.03 0.01 -0.55 8.40 7.88 2fbjH1 ASP 165 HA -0.02 0.25 0.67 -0.75 4.63 4.77 2fbjH1 ASP 165 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.65 2fbjH1 ASP 165 HB3 -0.02 -0.02 0.13 -0.04 2.70 2.75 2fbjH1 ILE 166 H -0.02 0.21 -0.62 -0.55 8.25 7.26 2fbjH1 ILE 166 HA -0.06 0.40 0.93 -0.75 4.18 4.69 2fbjH1 ILE 166 HB -0.03 -0.15 -0.03 -0.04 1.89 1.64 2fbjH1 ILE 166 HG12 -0.05 0.07 -0.13 -0.04 1.49 1.33 2fbjH1 ILE 166 HG13 -0.03 -0.14 -0.42 -0.04 1.21 0.57 2fbjH1 ILE 166 HG23 -0.09 0.02 -0.23 -0.04 0.93 0.59 2fbjH1 ILE 166 HD13 -0.02 -0.03 -0.25 -0.04 0.88 0.54 2fbjH1 THR 167 H -0.08 0.66 0.31 -0.55 8.28 8.62 2fbjH1 THR 167 HA -0.04 0.19 1.05 -0.75 4.39 4.83 2fbjH1 THR 167 HB -0.05 -0.06 0.00 -0.04 4.32 4.16 2fbjH1 THR 167 HG23 -0.04 0.02 -0.08 -0.04 1.22 1.08 2fbjH1 THR 168 H -0.03 0.21 0.24 -0.55 8.28 8.15 2fbjH1 THR 168 HA -0.08 0.38 1.13 -0.75 4.39 5.07 2fbjH1 THR 168 HB 0.06 -0.02 0.08 -0.04 4.32 4.40 2fbjH1 THR 168 HG23 0.26 -0.00 -0.13 -0.04 1.22 1.30 2fbjH1 VAL 169 H 0.00 0.70 0.38 -0.55 8.24 8.77 2fbjH1 VAL 169 HA -0.15 0.14 0.90 -0.75 4.13 4.27 2fbjH1 VAL 169 HB -0.14 -0.04 0.08 -0.04 2.12 1.98 2fbjH1 VAL 169 HG13 -0.83 -0.00 -0.16 -0.04 0.97 -0.06 2fbjH1 VAL 169 HG23 -0.10 0.01 -0.22 -0.04 0.95 0.60 2fbjH1 ASN 170 H -0.13 0.23 0.13 -0.55 8.53 8.21 2fbjH1 ASN 170 HA 0.07 0.13 0.93 -0.75 4.76 5.14 2fbjH1 ASN 170 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.99 2fbjH1 ASN 170 HB3 0.03 0.07 0.03 -0.04 2.79 2.89 2fbjH1 ASN 170 HD21 0.07 0.19 0.05 -0.04 7.03 7.30 2fbjH1 ASN 170 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 2fbjH1 PHE 171 H 0.27 0.57 0.34 -0.55 8.34 8.96 2fbjH1 PHE 171 HA 0.05 0.10 0.63 -0.75 4.62 4.65 2fbjH1 PHE 171 HB2 0.08 -0.07 0.22 -0.04 3.15 3.33 2fbjH1 PHE 171 HB3 0.06 0.08 0.05 -0.04 3.06 3.22 2fbjH1 PHE 171 HD2 0.06 0.07 -0.07 -0.04 7.28 7.30 2fbjH1 PHE 171 HE2 0.04 -0.02 -0.09 -0.04 7.38 7.27 2fbjH1 PHE 171 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.20 2fbjH1 PRO 172 HA 0.09 0.09 0.47 -0.51 4.44 4.58 2fbjH1 PRO 172 HB2 0.09 0.05 0.07 -0.04 2.28 2.45 2fbjH1 PRO 172 HB3 0.06 0.01 0.14 -0.04 2.02 2.19 2fbjH1 PRO 172 HG2 0.08 -0.00 0.11 -0.04 2.03 2.18 2fbjH1 PRO 172 HG3 0.04 0.05 0.13 -0.04 2.03 2.21 2fbjH1 PRO 172 HD2 0.21 0.05 0.21 -0.04 3.68 4.11 2fbjH1 PRO 172 HD3 0.05 0.19 0.34 -0.04 3.65 4.19 2fbjH1 PRO 173 HA 0.17 0.19 0.56 -0.51 4.44 4.85 2fbjH1 PRO 173 HB2 0.01 -0.04 -0.15 -0.04 2.28 2.07 2fbjH1 PRO 173 HB3 0.15 0.01 -0.04 -0.04 2.02 2.09 2fbjH1 PRO 173 HG2 -0.07 -0.02 0.05 -0.04 2.03 1.95 2fbjH1 PRO 173 HG3 -0.00 0.07 0.02 -0.04 2.03 2.08 2fbjH1 PRO 173 HD2 0.05 0.05 0.23 -0.04 3.68 3.97 2fbjH1 PRO 173 HD3 0.08 0.16 0.19 -0.04 3.65 4.04 2fbjH1 ALA 174 H 0.17 0.60 0.40 -0.55 8.40 9.02 2fbjH1 ALA 174 HA 0.13 0.08 0.70 -0.75 4.34 4.50 2fbjH1 ALA 174 HB3 0.08 0.03 0.08 -0.04 1.41 1.55 2fbjH1 LEU 175 H 0.03 0.18 0.13 -0.55 8.37 8.17 2fbjH1 LEU 175 HA -0.35 0.10 0.77 -0.75 4.35 4.12 2fbjH1 LEU 175 HB2 -0.47 -0.03 -0.06 -0.04 1.64 1.04 2fbjH1 LEU 175 HB3 -0.14 0.02 0.11 -0.04 1.64 1.59 2fbjH1 LEU 175 HG -0.30 -0.02 -0.09 -0.04 1.64 1.18 2fbjH1 LEU 175 HD13 -0.18 0.03 -0.25 -0.04 0.93 0.49 2fbjH1 LEU 175 HD23 -0.83 -0.02 -0.42 -0.04 0.89 -0.42 2fbjH1 ALA 176 H -0.19 0.64 0.21 -0.55 8.40 8.52 2fbjH1 ALA 176 HA -0.05 0.11 0.40 -0.75 4.34 4.04 2fbjH1 ALA 176 HB3 -0.07 -0.02 0.16 -0.04 1.41 1.44 2fbjH1 SER 177 H -0.06 0.03 0.14 -0.55 8.46 8.03 2fbjH1 SER 177 HA -0.07 0.25 0.79 -0.75 4.49 4.71 2fbjH1 SER 177 HB2 -0.04 -0.06 0.18 -0.04 3.95 3.99 2fbjH1 SER 177 HB3 -0.04 0.04 0.05 -0.04 3.93 3.93 2fbjH1 GLY 178 H -0.08 0.06 0.13 -0.55 8.43 7.99 2fbjH1 GLY 178 HA2 -0.08 0.07 0.28 -0.51 4.01 3.77 2fbjH1 GLY 178 HA3 -0.10 0.02 0.30 -0.51 4.01 3.73 2fbjH1 GLY 179 H -0.18 -0.16 -0.57 -0.55 8.43 6.98 2fbjH1 GLY 179 HA2 -0.26 0.09 0.07 -0.51 4.01 3.40 2fbjH1 GLY 179 HA3 -0.33 0.13 0.69 -0.51 4.01 3.98 2fbjH1 ARG 180 H -0.22 -0.12 -0.01 -0.55 8.46 7.56 2fbjH1 ARG 180 HA -0.13 0.28 0.67 -0.75 4.34 4.40 2fbjH1 ARG 180 HB2 -0.15 -0.12 0.03 -0.04 1.90 1.62 2fbjH1 ARG 180 HB3 -0.12 0.07 -0.06 -0.04 1.80 1.65 2fbjH1 ARG 180 HG2 -0.17 -0.09 -0.46 -0.04 1.67 0.91 2fbjH1 ARG 180 HG3 -0.10 -0.02 -0.14 -0.04 1.67 1.37 2fbjH1 ARG 180 HD2 -0.03 0.06 -0.27 -0.04 3.22 2.95 2fbjH1 ARG 180 HD3 -0.02 0.08 -0.35 -0.04 3.22 2.88 2fbjH1 TYR 181 H -0.10 0.69 0.29 -0.55 8.29 8.62 2fbjH1 TYR 181 HA -0.15 0.25 0.91 -0.75 4.56 4.82 2fbjH1 TYR 181 HB2 -0.96 0.15 0.02 -0.04 3.06 2.23 2fbjH1 TYR 181 HB3 -0.51 -0.00 -0.08 -0.04 2.98 2.35 2fbjH1 TYR 181 HD2 -0.00 0.08 -0.28 -0.04 7.15 6.90 2fbjH1 TYR 181 HE2 0.10 -0.02 -0.10 -0.04 6.85 6.79 2fbjH1 THR 182 H 0.08 0.58 0.41 -0.55 8.28 8.81 2fbjH1 THR 182 HA 0.19 0.26 0.97 -0.75 4.39 5.05 2fbjH1 THR 182 HB 0.12 -0.02 0.03 -0.04 4.32 4.42 2fbjH1 THR 182 HG23 0.27 0.01 -0.15 -0.04 1.22 1.31 2fbjH1 MET 183 H 0.29 0.64 0.34 -0.55 8.47 9.19 2fbjH1 MET 183 HA 0.18 0.19 0.67 -0.75 4.52 4.81 2fbjH1 MET 183 HB2 0.18 0.31 0.10 -0.04 2.15 2.70 2fbjH1 MET 183 HB3 0.22 -0.07 -0.11 -0.04 2.03 2.03 2fbjH1 MET 183 HG2 0.20 -0.03 -0.06 -0.04 2.63 2.70 2fbjH1 MET 183 HG3 0.10 -0.07 -0.17 -0.04 2.56 2.39 2fbjH1 MET 183 HE3 0.08 0.03 -0.10 -0.04 2.10 2.07 2fbjH1 SER 184 H 0.22 0.39 0.26 -0.55 8.46 8.79 2fbjH1 SER 184 HA 0.16 0.24 0.97 -0.75 4.49 5.10 2fbjH1 SER 184 HB2 0.12 0.02 0.04 -0.04 3.95 4.09 2fbjH1 SER 184 HB3 0.08 0.00 -0.05 -0.04 3.93 3.92 2fbjH1 ASN 185 H 0.24 0.55 0.39 -0.55 8.53 9.16 2fbjH1 ASN 185 HA 0.30 0.27 0.94 -0.75 4.76 5.52 2fbjH1 ASN 185 HB2 0.18 0.05 0.03 -0.04 2.88 3.09 2fbjH1 ASN 185 HB3 0.17 -0.01 0.02 -0.04 2.79 2.92 2fbjH1 ASN 185 HD21 -0.25 -0.02 -0.24 -0.04 7.03 6.48 2fbjH1 ASN 185 HD22 -0.03 -0.02 -0.11 -0.04 7.74 7.54 2fbjH1 GLN 186 H 0.24 0.69 0.39 -0.55 8.47 9.26 2fbjH1 GLN 186 HA 0.13 0.24 1.15 -0.75 4.36 5.12 2fbjH1 GLN 186 HB2 0.27 -0.04 -0.20 -0.04 2.15 2.14 2fbjH1 GLN 186 HB3 0.27 -0.01 0.07 -0.04 2.02 2.31 2fbjH1 GLN 186 HG2 0.01 0.04 -0.28 -0.04 2.40 2.12 2fbjH1 GLN 186 HG3 0.07 0.02 -0.11 -0.04 2.39 2.33 2fbjH1 GLN 186 HE21 0.18 -0.01 -0.11 -0.04 6.97 6.99 2fbjH1 GLN 186 HE22 0.12 -0.03 -0.11 -0.04 7.69 7.62 2fbjH1 LEU 187 H -0.31 0.86 0.40 -0.55 8.37 8.77 2fbjH1 LEU 187 HA -0.37 0.33 1.04 -0.75 4.35 4.60 2fbjH1 LEU 187 HB2 -1.97 -0.06 -0.15 -0.04 1.64 -0.58 2fbjH1 LEU 187 HB3 -1.07 -0.03 0.03 -0.04 1.64 0.53 2fbjH1 LEU 187 HG -0.39 0.06 -0.30 -0.04 1.64 0.96 2fbjH1 LEU 187 HD13 -0.44 0.02 -0.17 -0.04 0.93 0.30 2fbjH1 LEU 187 HD23 -0.57 -0.02 -0.16 -0.04 0.89 0.09 2fbjH1 THR 188 H -0.17 0.73 0.37 -0.55 8.28 8.66 2fbjH1 THR 188 HA -0.10 0.37 1.06 -0.75 4.39 4.97 2fbjH1 THR 188 HB -0.06 -0.06 0.10 -0.04 4.32 4.26 2fbjH1 THR 188 HG23 -0.04 -0.00 -0.10 -0.04 1.22 1.04 2fbjH1 LEU 189 H -0.08 0.66 0.28 -0.55 8.37 8.68 2fbjH1 LEU 189 HA -0.06 0.26 0.58 -0.75 4.35 4.38 2fbjH1 LEU 189 HB2 -0.06 -0.03 -0.02 -0.04 1.64 1.49 2fbjH1 LEU 189 HB3 -0.11 0.05 -0.28 -0.04 1.64 1.27 2fbjH1 LEU 189 HG -0.06 0.01 -0.33 -0.04 1.64 1.22 2fbjH1 LEU 189 HD13 -0.06 -0.00 -0.25 -0.04 0.93 0.58 2fbjH1 LEU 189 HD23 -0.14 0.03 -0.27 -0.04 0.89 0.46 2fbjH1 PRO 190 HA -0.02 0.02 0.54 -0.51 4.44 4.46 2fbjH1 PRO 190 HB2 -0.02 -0.09 0.08 -0.04 2.28 2.21 2fbjH1 PRO 190 HB3 -0.02 0.07 0.14 -0.04 2.02 2.17 2fbjH1 PRO 190 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 2fbjH1 PRO 190 HG3 -0.02 0.12 0.10 -0.04 2.03 2.19 2fbjH1 PRO 190 HD2 -0.03 0.07 0.10 -0.04 3.68 3.77 2fbjH1 PRO 190 HD3 -0.04 0.50 0.12 -0.04 3.65 4.20 2fbjH1 ALA 191 H -0.02 0.12 0.27 -0.55 8.40 8.23 2fbjH1 ALA 191 HA -0.02 0.19 0.48 -0.75 4.34 4.23 2fbjH1 ALA 191 HB3 -0.01 -0.02 0.15 -0.04 1.41 1.49 2fbjH1 VAL 192 H -0.01 0.03 -0.32 -0.55 8.24 7.39 2fbjH1 VAL 192 HA -0.01 0.09 0.37 -0.75 4.13 3.83 2fbjH1 VAL 192 HB -0.01 -0.13 0.03 -0.04 2.12 1.97 2fbjH1 VAL 192 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.85 2fbjH1 VAL 192 HG23 -0.00 0.01 -0.00 -0.04 0.95 0.91 2fbjH1 GLU 193 H -0.01 0.30 -0.40 -0.55 8.60 7.93 2fbjH1 GLU 193 HA -0.01 0.10 0.69 -0.75 4.29 4.32 2fbjH1 GLU 193 HB2 -0.02 0.17 0.02 -0.04 2.09 2.21 2fbjH1 GLU 193 HB3 -0.02 -0.01 -0.01 -0.04 1.99 1.91 2fbjH1 GLU 193 HG2 -0.01 -0.08 -0.09 -0.04 2.34 2.12 2fbjH1 GLU 193 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.21 2fbjH1 CYS 194 H -0.01 0.27 -0.46 -0.55 8.50 7.75 2fbjH1 CYS 194 HA -0.00 0.13 0.57 -0.75 4.58 4.53 2fbjH1 CYS 194 HB2 -0.03 -0.03 -0.41 -0.04 2.97 2.46 2fbjH1 CYS 194 HB3 -0.03 -0.06 0.04 -0.04 2.97 2.89 2fbjH1 PRO 195 HA -0.00 0.06 0.46 -0.51 4.44 4.45 2fbjH1 PRO 195 HB2 0.00 0.11 -0.07 -0.04 2.28 2.28 2fbjH1 PRO 195 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 2fbjH1 PRO 195 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 2fbjH1 PRO 195 HG3 0.00 0.09 -0.02 -0.04 2.03 2.06 2fbjH1 PRO 195 HD2 0.00 0.07 -0.05 -0.04 3.68 3.66 2fbjH1 PRO 195 HD3 -0.00 0.14 -0.57 -0.04 3.65 3.18 2fbjH1 GLU 196 H 0.00 0.08 0.17 -0.55 8.60 8.30 2fbjH1 GLU 196 HA 0.01 0.03 0.39 -0.75 4.29 3.96 2fbjH1 GLU 196 HB2 0.01 0.02 0.10 -0.04 2.09 2.17 2fbjH1 GLU 196 HB3 0.00 0.02 0.13 -0.04 1.99 2.11 2fbjH1 GLU 196 HG2 0.00 0.02 -0.01 -0.04 2.34 2.31 2fbjH1 GLU 196 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 2fbjH1 GLY 197 H 0.01 0.14 0.20 -0.55 8.43 8.24 2fbjH1 GLY 197 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2fbjH1 GLY 197 HA3 0.01 0.13 0.58 -0.51 4.01 4.22 2fbjH1 GLU 198 H 0.01 0.44 -0.26 -0.55 8.60 8.25 2fbjH1 GLU 198 HA 0.02 0.10 0.66 -0.75 4.29 4.32 2fbjH1 GLU 198 HB2 0.02 0.04 -0.03 -0.04 2.09 2.08 2fbjH1 GLU 198 HB3 0.02 -0.02 0.10 -0.04 1.99 2.05 2fbjH1 GLU 198 HG2 0.01 0.12 -0.11 -0.04 2.34 2.32 2fbjH1 GLU 198 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 2fbjH1 SER 199 H 0.04 0.22 0.17 -0.55 8.46 8.34 2fbjH1 SER 199 HA 0.06 0.19 0.72 -0.75 4.49 4.70 2fbjH1 SER 199 HB2 0.07 -0.04 -0.29 -0.04 3.95 3.66 2fbjH1 SER 199 HB3 0.05 0.00 -0.37 -0.04 3.93 3.57 2fbjH1 VAL 200 H 0.14 0.78 0.28 -0.55 8.24 8.90 2fbjH1 VAL 200 HA 0.13 0.12 0.82 -0.75 4.13 4.45 2fbjH1 VAL 200 HB 0.26 0.02 -0.01 -0.04 2.12 2.35 2fbjH1 VAL 200 HG13 0.25 0.02 -0.02 -0.04 0.97 1.17 2fbjH1 VAL 200 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 2fbjH1 LYS 201 H 0.15 0.12 0.16 -0.55 8.42 8.30 2fbjH1 LYS 201 HA 0.03 0.29 0.87 -0.75 4.32 4.75 2fbjH1 LYS 201 HB2 0.04 -0.02 0.06 -0.04 1.87 1.92 2fbjH1 LYS 201 HB3 0.01 -0.03 0.02 -0.04 1.79 1.76 2fbjH1 LYS 201 HG2 -0.05 0.02 -0.18 -0.04 1.46 1.22 2fbjH1 LYS 201 HG3 -0.03 0.11 -0.18 -0.04 1.46 1.31 2fbjH1 LYS 201 HD2 0.01 -0.03 -0.12 -0.04 1.69 1.51 2fbjH1 LYS 201 HD3 -0.00 0.01 -0.09 -0.04 1.68 1.56 2fbjH1 LYS 201 HE2 -0.03 -0.02 -0.19 -0.04 2.99 2.71 2fbjH1 LYS 201 HE3 -0.01 -0.03 -0.21 -0.04 2.99 2.70 2fbjH1 CYS 202 H -0.23 0.73 0.39 -0.55 8.50 8.84 2fbjH1 CYS 202 HA -1.01 0.17 0.87 -0.75 4.58 3.85 2fbjH1 CYS 202 HB2 -1.50 0.02 -0.05 -0.04 2.97 1.40 2fbjH1 CYS 202 HB3 -2.12 -0.01 -0.06 -0.04 2.97 0.74 2fbjH1 SER 203 H -0.38 0.91 0.30 -0.55 8.46 8.74 2fbjH1 SER 203 HA -0.15 0.16 0.85 -0.75 4.49 4.60 2fbjH1 SER 203 HB2 -0.12 0.03 0.04 -0.04 3.95 3.86 2fbjH1 SER 203 HB3 -0.09 0.01 -0.06 -0.04 3.93 3.74 2fbjH1 VAL 204 H -0.13 0.80 0.35 -0.55 8.24 8.71 2fbjH1 VAL 204 HA -0.13 0.28 0.96 -0.75 4.13 4.49 2fbjH1 VAL 204 HB -0.12 0.01 0.10 -0.04 2.12 2.07 2fbjH1 VAL 204 HG13 -0.14 -0.02 -0.24 -0.04 0.97 0.53 2fbjH1 VAL 204 HG23 -0.17 -0.00 -0.24 -0.04 0.95 0.49 2fbjH1 GLN 205 H -0.07 0.51 0.23 -0.55 8.47 8.59 2fbjH1 GLN 205 HA -0.04 0.18 0.76 -0.75 4.36 4.51 2fbjH1 GLN 205 HB2 -0.04 -0.05 -0.16 -0.04 2.15 1.86 2fbjH1 GLN 205 HB3 -0.03 -0.07 0.12 -0.04 2.02 1.99 2fbjH1 GLN 205 HG2 -0.03 0.16 -0.20 -0.04 2.40 2.29 2fbjH1 GLN 205 HG3 -0.03 -0.04 -0.12 -0.04 2.39 2.15 2fbjH1 GLN 205 HE21 -0.02 -0.04 -0.06 -0.04 6.97 6.81 2fbjH1 GLN 205 HE22 -0.02 -0.07 -0.06 -0.04 7.69 7.50 2fbjH1 HIS 206 H 0.02 0.26 0.02 -0.55 8.41 8.16 2fbjH1 HIS 206 HA -0.12 0.18 0.81 -0.75 4.63 4.75 2fbjH1 HIS 206 HB2 -0.19 -0.02 -0.01 -0.04 3.26 3.00 2fbjH1 HIS 206 HB3 -0.09 -0.02 0.11 -0.04 3.20 3.16 2fbjH1 HIS 206 HD2 -0.01 -0.03 -0.04 -0.04 6.97 6.84 2fbjH1 HIS 206 HE1 0.06 0.16 -0.47 -0.04 7.75 7.46 2fbjH1 ASP 207 H -0.06 0.70 0.30 -0.55 8.40 8.79 2fbjH1 ASP 207 HA -0.09 -0.00 0.39 -0.75 4.63 4.18 2fbjH1 ASP 207 HB2 -0.37 0.10 -0.18 -0.04 2.71 2.22 2fbjH1 ASP 207 HB3 -0.16 -0.08 0.21 -0.04 2.70 2.63 2fbjH1 SER 208 H -0.09 0.08 0.19 -0.55 8.46 8.10 2fbjH1 SER 208 HA -0.04 0.17 0.66 -0.75 4.49 4.53 2fbjH1 SER 208 HB2 -0.03 0.01 0.17 -0.04 3.95 4.05 2fbjH1 SER 208 HB3 -0.03 -0.00 0.06 -0.04 3.93 3.91 2fbjH1 ASN 209 H -0.07 0.39 -0.14 -0.55 8.53 8.16 2fbjH1 ASN 209 HA -0.03 0.03 0.55 -0.75 4.76 4.56 2fbjH1 ASN 209 HB2 -0.04 0.26 0.18 -0.04 2.88 3.24 2fbjH1 ASN 209 HB3 -0.02 0.05 0.10 -0.04 2.79 2.89 2fbjH1 ASN 209 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 2fbjH1 ASN 209 HD22 -0.01 0.03 0.01 -0.04 7.74 7.74 2fbjH1 PRO 210 HA -0.02 0.01 0.46 -0.51 4.44 4.38 2fbjH1 PRO 210 HB2 -0.02 0.06 0.02 -0.04 2.28 2.30 2fbjH1 PRO 210 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 2fbjH1 PRO 210 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2fbjH1 PRO 210 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 2fbjH1 PRO 210 HD2 -0.01 0.09 0.19 -0.04 3.68 3.90 2fbjH1 PRO 210 HD3 -0.02 0.10 0.25 -0.04 3.65 3.94 2fbjH1 VAL 211 H -0.03 0.02 0.14 -0.55 8.24 7.82 2fbjH1 VAL 211 HA -0.04 0.22 0.54 -0.75 4.13 4.09 2fbjH1 VAL 211 HB -0.05 0.01 -0.13 -0.04 2.12 1.90 2fbjH1 VAL 211 HG13 -0.04 0.01 -0.15 -0.04 0.97 0.74 2fbjH1 VAL 211 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.85 2fbjH1 GLN 212 H -0.07 0.82 0.39 -0.55 8.47 9.07 2fbjH1 GLN 212 HA -0.05 0.10 0.82 -0.75 4.36 4.47 2fbjH1 GLN 212 HB2 -0.08 -0.04 0.12 -0.04 2.15 2.12 2fbjH1 GLN 212 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 2fbjH1 GLN 212 HG2 -0.04 -0.02 0.01 -0.04 2.40 2.31 2fbjH1 GLN 212 HG3 -0.04 0.12 -0.19 -0.04 2.39 2.24 2fbjH1 GLN 212 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.88 2fbjH1 GLN 212 HE22 -0.02 0.09 -0.02 -0.04 7.69 7.70 2fbjH1 GLU 213 H -0.05 0.20 0.14 -0.55 8.60 8.34 2fbjH1 GLU 213 HA -0.11 0.35 1.07 -0.75 4.29 4.85 2fbjH1 GLU 213 HB2 -0.04 -0.01 0.06 -0.04 2.09 2.05 2fbjH1 GLU 213 HB3 -0.05 -0.03 -0.12 -0.04 1.99 1.75 2fbjH1 GLU 213 HG2 -0.06 -0.01 -0.11 -0.04 2.34 2.12 2fbjH1 GLU 213 HG3 -0.07 -0.01 -0.16 -0.04 2.34 2.07 2fbjH1 LEU 214 H -0.12 0.59 0.30 -0.55 8.37 8.60 2fbjH1 LEU 214 HA -0.03 0.09 0.71 -0.75 4.35 4.37 2fbjH1 LEU 214 HB2 -0.07 0.05 -0.22 -0.04 1.64 1.36 2fbjH1 LEU 214 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.42 2fbjH1 LEU 214 HG 0.01 0.09 -0.23 -0.04 1.64 1.48 2fbjH1 LEU 214 HD13 0.00 0.02 0.01 -0.04 0.93 0.93 2fbjH1 LEU 214 HD23 0.02 -0.02 -0.31 -0.04 0.89 0.54 2fbjH1 ASP 215 H 0.01 0.21 0.10 -0.55 8.40 8.16 2fbjH1 ASP 215 HA 0.04 0.10 0.62 -0.75 4.63 4.64 2fbjH1 ASP 215 HB2 0.03 0.01 0.09 -0.04 2.71 2.79 2fbjH1 ASP 215 HB3 0.04 0.01 -0.13 -0.04 2.70 2.59 2fbjH1 VAL 216 H 0.14 0.74 0.25 -0.55 8.24 8.82 2fbjH1 VAL 216 HA 0.11 0.08 0.75 -0.75 4.13 4.32 2fbjH1 VAL 216 HB 0.36 0.02 0.09 -0.04 2.12 2.55 2fbjH1 VAL 216 HG13 0.19 0.02 -0.07 -0.04 0.97 1.07 2fbjH1 VAL 216 HG23 0.25 0.02 -0.13 -0.04 0.95 1.06 2fbjH1 ASN 217 H 0.07 0.12 0.05 -0.55 8.53 8.22 2fbjH1 ASN 217 HA 0.05 0.15 0.42 -0.75 4.76 4.63 2fbjH1 ASN 217 HB2 0.04 -0.08 -0.09 -0.04 2.88 2.71 2fbjH1 ASN 217 HB3 0.03 0.08 -0.13 -0.04 2.79 2.73 2fbjH1 ASN 217 HD21 0.03 0.02 -0.04 -0.04 7.03 7.01 2fbjH1 ASN 217 HD22 0.03 -0.06 -0.03 -0.04 7.74 7.64 2fbjH1 CYS 218 H 0.03 0.73 0.27 -0.55 8.50 8.98 2fbjH1 CYS 218 HA 0.01 0.04 0.36 -0.75 4.58 4.23 2fbjH1 CYS 218 HB2 0.01 -0.04 -0.06 -0.04 2.97 2.84 2fbjH1 CYS 218 HB3 -0.00 0.19 -0.12 -0.04 2.97 2.99 2fbjH1 SER 219 H 0.02 0.13 -0.13 -0.55 8.46 7.93 2fbjH1 SER 219 HA 0.01 0.28 0.73 -0.75 4.49 4.76 2fbjH1 SER 219 HB2 0.01 0.03 0.02 -0.04 3.95 3.96 2fbjH1 SER 219 HB3 0.00 0.07 -0.11 -0.04 3.93 3.85 2fbjH1 GLY 220 H 0.01 0.46 -0.21 -0.55 8.43 8.15 2fbjH1 GLY 220 HA2 0.02 0.07 -0.09 -0.51 4.01 3.50 2fbjH1 GLY 220 HA3 0.01 0.03 -0.07 -0.51 4.01 3.47