============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TRP 3 1.040 79.420 43.684 0.482 -99.200 -91.000 TRP6 3 1.020 78.052 41.761 0.388 -99.200 -91.000 PHE 15 1.000 80.852 34.673 -7.490 -99.200 -91.000 HIS 17 0.900 87.669 26.469 -3.849 -99.200 -91.000 TYR 20 0.840 81.299 30.676 -12.804 -99.200 -91.000 TYR 35 0.840 60.206 28.875 -7.891 -99.200 -91.000 TRP 37 1.040 56.196 31.786 -12.407 -99.200 -91.000 TRP6 37 1.020 55.548 30.268 -10.725 -99.200 -91.000 TYR 41 0.840 59.721 35.970 -18.710 -99.200 -91.000 PHE 42 1.000 64.688 31.632 -20.489 -99.200 -91.000 PHE 45 1.000 66.682 29.196 -24.168 -99.200 -91.000 TYR 49 0.840 57.329 21.293 -25.694 -99.200 -91.000 HIS 63 0.900 69.860 32.659 -20.952 -99.200 -91.000 HIS 69 0.900 80.756 32.413 -16.566 -99.200 -91.000 TYR 85 0.840 74.669 42.600 -11.525 -99.200 -91.000 HIS 92 0.900 68.004 40.502 -17.365 -99.200 -91.000 HIS 97 0.900 59.965 43.971 -23.283 -99.200 -91.000 PHE 103 1.000 65.584 39.740 -12.580 -99.200 -91.000 HIS 120 0.900 78.939 18.759 7.646 -99.200 -91.000 PHE 122 1.000 74.927 27.273 0.833 -99.200 -91.000 PHE 130 1.000 75.420 31.955 -3.480 -99.200 -91.000 PHE 133 1.000 77.092 38.088 -5.326 -99.200 -91.000 TYR 145 0.840 62.426 45.228 -14.414 -99.200 -91.000 HIS 146 0.900 61.886 53.888 -14.172 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nfeB1 VAL 1 HA -0.12 -0.04 0.15 -0.75 4.13 3.36 3nfeB1 VAL 1 HB -0.27 -0.43 0.22 -0.04 2.12 1.60 3nfeB1 VAL 1 HG13 -0.15 0.00 0.05 -0.04 0.97 0.83 3nfeB1 VAL 1 HG23 -0.67 0.04 -0.06 -0.04 0.95 0.21 3nfeB1 GLU 2 H -0.24 0.06 0.10 -0.55 8.60 7.98 3nfeB1 GLU 2 HA -0.06 0.09 0.65 -0.75 4.29 4.22 3nfeB1 GLU 2 HB2 -0.13 -0.02 0.13 -0.04 2.09 2.03 3nfeB1 GLU 2 HB3 -0.06 -0.02 -0.07 -0.04 1.99 1.80 3nfeB1 GLU 2 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.26 3nfeB1 GLU 2 HG3 -0.02 0.01 0.03 -0.04 2.34 2.32 3nfeB1 TRP 3 H 0.16 0.20 0.16 -0.55 7.97 7.94 3nfeB1 TRP 3 HA 0.02 0.17 0.95 -0.75 4.62 5.01 3nfeB1 TRP 3 HB2 0.02 -0.01 0.04 -0.04 3.23 3.24 3nfeB1 TRP 3 HB3 0.03 -0.05 -0.04 -0.04 3.23 3.12 3nfeB1 TRP 3 HD1 0.03 -0.02 -0.16 -0.04 7.22 7.03 3nfeB1 TRP 3 HE1 0.05 0.43 0.12 -0.04 10.20 10.75 3nfeB1 TRP 3 HE3 0.05 -0.16 0.02 -0.04 7.59 7.46 3nfeB1 TRP 3 HZ2 0.08 0.02 -0.02 -0.04 7.44 7.49 3nfeB1 TRP 3 HZ3 0.10 -0.02 -0.01 -0.04 7.13 7.15 3nfeB1 TRP 3 HH2 0.16 -0.05 -0.23 -0.04 7.19 7.03 3nfeB1 THR 4 H 0.24 0.13 0.14 -0.55 8.28 8.25 3nfeB1 THR 4 HA 0.10 0.23 0.75 -0.75 4.39 4.72 3nfeB1 THR 4 HB 0.07 -0.01 0.16 -0.04 4.32 4.50 3nfeB1 THR 4 HG23 0.05 0.06 0.02 -0.04 1.22 1.30 3nfeB1 ASP 5 H 0.07 0.23 0.18 -0.55 8.40 8.33 3nfeB1 ASP 5 HA 0.05 0.12 0.39 -0.75 4.63 4.45 3nfeB1 ASP 5 HB2 0.04 -0.02 0.15 -0.04 2.71 2.83 3nfeB1 ASP 5 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 3nfeB1 LYS 6 H 0.06 0.07 -0.22 -0.55 8.42 7.78 3nfeB1 LYS 6 HA 0.03 0.13 0.43 -0.75 4.32 4.16 3nfeB1 LYS 6 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 3nfeB1 LYS 6 HB3 0.05 -0.03 0.04 -0.04 1.79 1.82 3nfeB1 LYS 6 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 3nfeB1 LYS 6 HG3 0.02 0.03 0.04 -0.04 1.46 1.50 3nfeB1 LYS 6 HD2 0.02 -0.00 0.00 -0.04 1.69 1.67 3nfeB1 LYS 6 HD3 0.02 -0.00 -0.03 -0.04 1.68 1.63 3nfeB1 LYS 6 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3nfeB1 LYS 6 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3nfeB1 GLU 7 H 0.12 0.10 -0.26 -0.55 8.60 8.01 3nfeB1 GLU 7 HA 0.12 0.05 0.44 -0.75 4.29 4.15 3nfeB1 GLU 7 HB2 0.38 0.07 0.18 -0.04 2.09 2.68 3nfeB1 GLU 7 HB3 0.46 0.08 0.04 -0.04 1.99 2.53 3nfeB1 GLU 7 HG2 0.21 0.04 0.06 -0.04 2.34 2.62 3nfeB1 GLU 7 HG3 0.16 -0.11 0.07 -0.04 2.34 2.42 3nfeB1 ARG 8 H 0.07 0.48 -0.09 -0.55 8.46 8.36 3nfeB1 ARG 8 HA -0.22 0.06 0.44 -0.75 4.34 3.86 3nfeB1 ARG 8 HB2 -0.01 0.07 0.13 -0.04 1.90 2.05 3nfeB1 ARG 8 HB3 -0.09 0.02 0.02 -0.04 1.80 1.71 3nfeB1 ARG 8 HG2 -0.15 -0.01 -0.02 -0.04 1.67 1.46 3nfeB1 ARG 8 HG3 0.08 0.10 -0.16 -0.04 1.67 1.65 3nfeB1 ARG 8 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.13 3nfeB1 ARG 8 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.12 3nfeB1 SER 9 H 0.01 0.59 -0.20 -0.55 8.46 8.31 3nfeB1 SER 9 HA -0.01 0.03 0.46 -0.75 4.49 4.21 3nfeB1 SER 9 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 3nfeB1 SER 9 HB3 0.01 -0.04 0.07 -0.04 3.93 3.93 3nfeB1 ILE 10 H 0.02 0.48 -0.14 -0.55 8.25 8.05 3nfeB1 ILE 10 HA 0.03 0.04 0.56 -0.75 4.18 4.05 3nfeB1 ILE 10 HB 0.06 0.02 0.23 -0.04 1.89 2.16 3nfeB1 ILE 10 HG12 0.01 -0.02 0.01 -0.04 1.49 1.45 3nfeB1 ILE 10 HG13 0.03 0.17 -0.00 -0.04 1.21 1.37 3nfeB1 ILE 10 HG23 0.06 -0.01 -0.08 -0.04 0.93 0.85 3nfeB1 ILE 10 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.69 3nfeB1 ILE 11 H -0.01 0.72 0.05 -0.55 8.25 8.46 3nfeB1 ILE 11 HA 0.08 -0.02 0.42 -0.75 4.18 3.91 3nfeB1 ILE 11 HB -0.22 0.11 0.16 -0.04 1.89 1.91 3nfeB1 ILE 11 HG12 -0.12 0.39 0.07 -0.04 1.49 1.80 3nfeB1 ILE 11 HG13 -0.38 -0.03 -0.01 -0.04 1.21 0.75 3nfeB1 ILE 11 HG23 -0.44 -0.01 -0.03 -0.04 0.93 0.41 3nfeB1 ILE 11 HD13 0.11 -0.02 -0.13 -0.04 0.88 0.80 3nfeB1 SER 12 H -0.05 0.62 -0.18 -0.55 8.46 8.30 3nfeB1 SER 12 HA -0.02 0.01 0.40 -0.75 4.49 4.13 3nfeB1 SER 12 HB2 -0.06 0.09 0.13 -0.04 3.95 4.07 3nfeB1 SER 12 HB3 -0.01 0.03 0.17 -0.04 3.93 4.08 3nfeB1 ASP 13 H 0.04 0.58 -0.14 -0.55 8.40 8.33 3nfeB1 ASP 13 HA 0.12 -0.00 0.43 -0.75 4.63 4.43 3nfeB1 ASP 13 HB2 0.05 0.09 0.20 -0.04 2.71 3.00 3nfeB1 ASP 13 HB3 0.05 0.08 0.22 -0.04 2.70 3.00 3nfeB1 ILE 14 H 0.07 0.60 -0.06 -0.55 8.25 8.31 3nfeB1 ILE 14 HA 0.00 0.00 0.28 -0.75 4.18 3.72 3nfeB1 ILE 14 HB 0.06 0.11 0.16 -0.04 1.89 2.17 3nfeB1 ILE 14 HG12 -0.08 -0.03 -0.02 -0.04 1.49 1.33 3nfeB1 ILE 14 HG13 0.01 0.02 0.05 -0.04 1.21 1.25 3nfeB1 ILE 14 HG23 -0.31 -0.01 -0.23 -0.04 0.93 0.33 3nfeB1 ILE 14 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.79 3nfeB1 PHE 15 H 0.24 0.65 -0.11 -0.55 8.34 8.57 3nfeB1 PHE 15 HA -0.04 -0.02 0.46 -0.75 4.62 4.26 3nfeB1 PHE 15 HB2 -0.06 0.20 0.15 -0.04 3.15 3.39 3nfeB1 PHE 15 HB3 0.01 -0.02 -0.04 -0.04 3.06 2.96 3nfeB1 PHE 15 HD2 -0.02 0.10 0.02 -0.04 7.28 7.34 3nfeB1 PHE 15 HE2 -0.28 -0.04 -0.11 -0.04 7.38 6.91 3nfeB1 PHE 15 HZ 0.10 -0.03 -0.11 -0.04 7.32 7.23 3nfeB1 SER 16 H 0.11 0.51 -0.27 -0.55 8.46 8.26 3nfeB1 SER 16 HA 0.01 -0.01 0.45 -0.75 4.49 4.18 3nfeB1 SER 16 HB2 -0.10 -0.12 0.11 -0.04 3.95 3.80 3nfeB1 SER 16 HB3 0.01 0.28 0.20 -0.04 3.93 4.37 3nfeB1 HIS 17 H 0.09 0.36 -0.27 -0.55 8.41 8.04 3nfeB1 HIS 17 HA 0.01 0.21 1.00 -0.75 4.63 5.09 3nfeB1 HIS 17 HB2 -0.04 0.03 0.04 -0.04 3.26 3.26 3nfeB1 HIS 17 HB3 -0.03 -0.08 0.13 -0.04 3.20 3.17 3nfeB1 HIS 17 HD2 -0.00 -0.03 0.01 -0.04 6.97 6.90 3nfeB1 HIS 17 HE1 0.00 -0.05 -0.03 -0.04 7.75 7.63 3nfeB1 MET 18 H -0.01 0.33 -0.32 -0.55 8.47 7.92 3nfeB1 MET 18 HA -0.13 -0.02 0.39 -0.75 4.52 4.01 3nfeB1 MET 18 HB2 -0.36 0.17 0.12 -0.04 2.15 2.04 3nfeB1 MET 18 HB3 -0.29 0.04 0.12 -0.04 2.03 1.85 3nfeB1 MET 18 HG2 -0.94 -0.14 -0.32 -0.04 2.63 1.19 3nfeB1 MET 18 HG3 -0.38 -0.05 -0.13 -0.04 2.56 1.95 3nfeB1 MET 18 HE3 -0.38 -0.01 -0.08 -0.04 2.10 1.59 3nfeB1 ASP 19 H -0.09 0.19 0.15 -0.55 8.40 8.11 3nfeB1 ASP 19 HA 0.06 0.19 0.83 -0.75 4.63 4.96 3nfeB1 ASP 19 HB2 -0.00 0.17 0.13 -0.04 2.71 2.97 3nfeB1 ASP 19 HB3 -0.04 -0.04 0.26 -0.04 2.70 2.84 3nfeB1 TYR 20 H 0.34 0.43 -0.01 -0.55 8.29 8.50 3nfeB1 TYR 20 HA -0.13 0.04 0.33 -0.75 4.56 4.04 3nfeB1 TYR 20 HB2 -0.09 0.01 0.08 -0.04 3.06 3.03 3nfeB1 TYR 20 HB3 -0.30 0.04 0.03 -0.04 2.98 2.71 3nfeB1 TYR 20 HD2 -0.42 0.06 -0.01 -0.04 7.15 6.73 3nfeB1 TYR 20 HE2 -0.02 0.11 -0.05 -0.04 6.85 6.84 3nfeB1 ASP 21 H 0.09 0.11 -0.20 -0.55 8.40 7.85 3nfeB1 ASP 21 HA 0.05 0.13 0.41 -0.75 4.63 4.46 3nfeB1 ASP 21 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 3nfeB1 ASP 21 HB3 0.03 0.05 0.02 -0.04 2.70 2.75 3nfeB1 ASP 22 H -0.00 0.13 -0.36 -0.55 8.40 7.62 3nfeB1 ASP 22 HA -0.02 0.18 0.75 -0.75 4.63 4.79 3nfeB1 ASP 22 HB2 -0.01 -0.03 0.03 -0.04 2.71 2.66 3nfeB1 ASP 22 HB3 -0.04 0.06 0.12 -0.04 2.70 2.81 3nfeB1 ILE 23 H -0.07 0.53 0.10 -0.55 8.25 8.26 3nfeB1 ILE 23 HA -0.08 0.08 0.42 -0.75 4.18 3.84 3nfeB1 ILE 23 HB -0.19 -0.02 0.02 -0.04 1.89 1.67 3nfeB1 ILE 23 HG12 -0.13 0.18 0.09 -0.04 1.49 1.59 3nfeB1 ILE 23 HG13 -0.23 -0.05 -0.08 -0.04 1.21 0.81 3nfeB1 ILE 23 HG23 -0.15 -0.01 -0.13 -0.04 0.93 0.60 3nfeB1 ILE 23 HD13 -0.15 0.00 -0.08 -0.04 0.88 0.61 3nfeB1 GLY 24 H -0.06 0.38 -0.06 -0.55 8.43 8.15 3nfeB1 GLY 24 HA2 -0.04 0.03 0.26 -0.51 4.01 3.75 3nfeB1 GLY 24 HA3 -0.01 0.15 0.01 -0.51 4.01 3.64 3nfeB1 PRO 25 HA 0.00 0.04 0.43 -0.51 4.44 4.40 3nfeB1 PRO 25 HB2 -0.01 0.03 0.05 -0.04 2.28 2.31 3nfeB1 PRO 25 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 3nfeB1 PRO 25 HG2 0.00 0.34 0.13 -0.04 2.03 2.47 3nfeB1 PRO 25 HG3 0.01 0.02 0.09 -0.04 2.03 2.11 3nfeB1 PRO 25 HD2 -0.01 -0.00 -0.66 -0.04 3.68 2.97 3nfeB1 PRO 25 HD3 0.01 0.13 0.01 -0.04 3.65 3.75 3nfeB1 LYS 26 H -0.03 0.36 -0.25 -0.55 8.42 7.95 3nfeB1 LYS 26 HA -0.03 -0.00 0.38 -0.75 4.32 3.92 3nfeB1 LYS 26 HB2 -0.05 0.09 0.15 -0.04 1.87 2.01 3nfeB1 LYS 26 HB3 -0.04 -0.07 0.04 -0.04 1.79 1.68 3nfeB1 LYS 26 HG2 -0.03 -0.08 0.06 -0.04 1.46 1.37 3nfeB1 LYS 26 HG3 -0.03 0.12 0.16 -0.04 1.46 1.67 3nfeB1 LYS 26 HD2 -0.05 0.10 -0.03 -0.04 1.69 1.67 3nfeB1 LYS 26 HD3 -0.05 -0.08 0.01 -0.04 1.68 1.52 3nfeB1 LYS 26 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.92 3nfeB1 LYS 26 HE3 -0.03 -0.02 0.05 -0.04 2.99 2.95 3nfeB1 ALA 27 H -0.04 0.83 -0.08 -0.55 8.40 8.57 3nfeB1 ALA 27 HA -0.02 0.02 0.41 -0.75 4.34 3.99 3nfeB1 ALA 27 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 3nfeB1 LEU 28 H -0.01 0.58 -0.16 -0.55 8.37 8.23 3nfeB1 LEU 28 HA 0.01 0.02 0.48 -0.75 4.35 4.10 3nfeB1 LEU 28 HB2 0.01 -0.00 0.11 -0.04 1.64 1.71 3nfeB1 LEU 28 HB3 -0.00 0.10 0.11 -0.04 1.64 1.81 3nfeB1 LEU 28 HG -0.07 -0.05 -0.17 -0.04 1.64 1.31 3nfeB1 LEU 28 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 3nfeB1 LEU 28 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 3nfeB1 SER 29 H -0.02 0.88 0.06 -0.55 8.46 8.84 3nfeB1 SER 29 HA -0.03 0.01 0.35 -0.75 4.49 4.06 3nfeB1 SER 29 HB2 -0.03 0.06 0.06 -0.04 3.95 4.01 3nfeB1 SER 29 HB3 -0.03 -0.08 -0.11 -0.04 3.93 3.68 3nfeB1 ARG 30 H -0.03 0.56 -0.33 -0.55 8.46 8.10 3nfeB1 ARG 30 HA -0.06 0.00 0.33 -0.75 4.34 3.86 3nfeB1 ARG 30 HB2 -0.04 0.14 0.12 -0.04 1.90 2.08 3nfeB1 ARG 30 HB3 -0.03 0.08 0.11 -0.04 1.80 1.91 3nfeB1 ARG 30 HG2 -0.08 -0.04 -0.18 -0.04 1.67 1.33 3nfeB1 ARG 30 HG3 -0.07 -0.05 0.03 -0.04 1.67 1.53 3nfeB1 ARG 30 HD2 -0.04 0.05 -0.00 -0.04 3.22 3.18 3nfeB1 ARG 30 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 3nfeB1 CYS 31 H -0.02 0.47 -0.23 -0.55 8.50 8.17 3nfeB1 CYS 31 HA -0.03 -0.01 0.36 -0.75 4.58 4.15 3nfeB1 CYS 31 HB2 0.05 0.10 0.15 -0.04 2.97 3.24 3nfeB1 CYS 31 HB3 0.03 0.16 0.09 -0.04 2.97 3.20 3nfeB1 LEU 32 H -0.04 0.46 -0.36 -0.55 8.37 7.88 3nfeB1 LEU 32 HA -0.06 0.02 0.17 -0.75 4.35 3.72 3nfeB1 LEU 32 HB2 -0.04 0.11 0.03 -0.04 1.64 1.69 3nfeB1 LEU 32 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 3nfeB1 LEU 32 HG -0.03 0.14 -0.05 -0.04 1.64 1.66 3nfeB1 LEU 32 HD13 -0.12 -0.02 -0.11 -0.04 0.93 0.64 3nfeB1 LEU 32 HD23 0.07 -0.02 -0.21 -0.04 0.89 0.68 3nfeB1 VAL 33 H -0.09 0.34 -0.40 -0.55 8.24 7.55 3nfeB1 VAL 33 HA -0.07 0.20 0.93 -0.75 4.13 4.43 3nfeB1 VAL 33 HB -0.05 -0.11 0.06 -0.04 2.12 1.98 3nfeB1 VAL 33 HG13 -0.04 0.09 -0.04 -0.04 0.97 0.93 3nfeB1 VAL 33 HG23 -0.08 0.01 -0.11 -0.04 0.95 0.73 3nfeB1 VAL 34 H -0.21 0.44 -0.06 -0.55 8.24 7.86 3nfeB1 VAL 34 HA -0.26 0.08 0.57 -0.75 4.13 3.76 3nfeB1 VAL 34 HB -0.40 0.10 0.08 -0.04 2.12 1.87 3nfeB1 VAL 34 HG13 -1.15 -0.03 -0.13 -0.04 0.97 -0.37 3nfeB1 VAL 34 HG23 -0.19 -0.02 -0.01 -0.04 0.95 0.68 3nfeB1 TYR 35 H -0.31 0.66 -0.18 -0.55 8.29 7.90 3nfeB1 TYR 35 HA -1.05 0.15 0.74 -0.75 4.56 3.65 3nfeB1 TYR 35 HB2 -0.57 0.04 0.18 -0.04 3.06 2.67 3nfeB1 TYR 35 HB3 -1.57 -0.10 0.13 -0.04 2.98 1.40 3nfeB1 TYR 35 HD2 -0.17 0.01 -0.00 -0.04 7.15 6.94 3nfeB1 TYR 35 HE2 0.04 0.06 -0.01 -0.04 6.85 6.90 3nfeB1 PRO 36 HA -0.11 0.35 0.28 -0.51 4.44 4.45 3nfeB1 PRO 36 HB2 0.07 -0.03 -0.06 -0.04 2.28 2.22 3nfeB1 PRO 36 HB3 -0.01 0.12 0.10 -0.04 2.02 2.19 3nfeB1 PRO 36 HG2 0.16 -0.04 -0.01 -0.04 2.03 2.10 3nfeB1 PRO 36 HG3 0.01 0.09 -0.00 -0.04 2.03 2.09 3nfeB1 PRO 36 HD2 -0.29 0.12 -0.09 -0.04 3.68 3.38 3nfeB1 PRO 36 HD3 -0.20 0.30 -0.64 -0.04 3.65 3.07 3nfeB1 TRP 37 H -0.21 0.12 -0.43 -0.55 7.97 6.91 3nfeB1 TRP 37 HA -0.00 0.10 0.49 -0.75 4.62 4.46 3nfeB1 TRP 37 HB2 -0.01 0.00 0.09 -0.04 3.23 3.26 3nfeB1 TRP 37 HB3 0.01 0.02 0.07 -0.04 3.23 3.28 3nfeB1 TRP 37 HD1 0.04 -0.02 -0.18 -0.04 7.22 7.01 3nfeB1 TRP 37 HE1 -0.06 -0.04 -0.07 -0.04 10.20 10.00 3nfeB1 TRP 37 HE3 0.06 -0.01 -0.03 -0.04 7.59 7.56 3nfeB1 TRP 37 HZ2 -0.08 -0.01 -0.01 -0.04 7.44 7.30 3nfeB1 TRP 37 HZ3 0.10 0.04 0.01 -0.04 7.13 7.24 3nfeB1 TRP 37 HH2 0.22 0.03 0.03 -0.04 7.19 7.44 3nfeB1 THR 38 H -0.36 0.76 -0.10 -0.55 8.28 8.04 3nfeB1 THR 38 HA 0.21 0.02 0.48 -0.75 4.39 4.34 3nfeB1 THR 38 HB 0.18 -0.05 0.02 -0.04 4.32 4.43 3nfeB1 THR 38 HG23 -0.14 -0.01 0.03 -0.04 1.22 1.06 3nfeB1 GLN 39 H 0.01 0.48 -0.43 -0.55 8.47 7.99 3nfeB1 GLN 39 HA 0.13 0.00 0.36 -0.75 4.36 4.11 3nfeB1 GLN 39 HB2 0.02 0.12 0.09 -0.04 2.15 2.34 3nfeB1 GLN 39 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 3nfeB1 GLN 39 HG2 0.00 -0.11 0.06 -0.04 2.40 2.31 3nfeB1 GLN 39 HG3 -0.01 0.02 0.16 -0.04 2.39 2.52 3nfeB1 GLN 39 HE21 0.00 -0.09 0.04 -0.04 6.97 6.89 3nfeB1 GLN 39 HE22 -0.03 0.37 0.16 -0.04 7.69 8.16 3nfeB1 ARG 40 H -0.10 0.43 -0.55 -0.55 8.46 7.69 3nfeB1 ARG 40 HA -0.16 0.00 0.23 -0.75 4.34 3.66 3nfeB1 ARG 40 HB2 -0.22 -0.04 0.13 -0.04 1.90 1.73 3nfeB1 ARG 40 HB3 -0.69 0.09 0.12 -0.04 1.80 1.28 3nfeB1 ARG 40 HG2 -0.75 0.04 -0.33 -0.04 1.67 0.59 3nfeB1 ARG 40 HG3 -0.27 -0.05 0.03 -0.04 1.67 1.34 3nfeB1 ARG 40 HD2 -0.19 -0.05 0.03 -0.04 3.22 2.97 3nfeB1 ARG 40 HD3 -0.48 -0.00 0.03 -0.04 3.22 2.73 3nfeB1 TYR 41 H -0.29 0.35 -0.39 -0.55 8.29 7.41 3nfeB1 TYR 41 HA -0.25 0.15 0.53 -0.75 4.56 4.24 3nfeB1 TYR 41 HB2 -0.99 0.03 0.01 -0.04 3.06 2.07 3nfeB1 TYR 41 HB3 -0.48 0.01 0.12 -0.04 2.98 2.58 3nfeB1 TYR 41 HD2 -0.11 0.16 0.02 -0.04 7.15 7.17 3nfeB1 TYR 41 HE2 0.02 0.13 0.06 -0.04 6.85 7.02 3nfeB1 PHE 42 H -0.14 0.61 -0.40 -0.55 8.34 7.86 3nfeB1 PHE 42 HA -0.40 0.16 0.95 -0.75 4.62 4.58 3nfeB1 PHE 42 HB2 -0.40 0.08 0.08 -0.04 3.15 2.87 3nfeB1 PHE 42 HB3 -1.45 -0.13 0.06 -0.04 3.06 1.50 3nfeB1 PHE 42 HD2 -0.62 0.02 -0.09 -0.04 7.28 6.55 3nfeB1 PHE 42 HE2 -0.15 -0.01 -0.09 -0.04 7.38 7.09 3nfeB1 PHE 42 HZ 0.19 -0.02 -0.09 -0.04 7.32 7.36 3nfeB1 SER 43 H -0.04 0.24 -0.18 -0.55 8.46 7.93 3nfeB1 SER 43 HA 0.02 0.12 0.37 -0.75 4.49 4.25 3nfeB1 SER 43 HB2 0.04 -0.09 0.13 -0.04 3.95 3.99 3nfeB1 SER 43 HB3 0.03 0.00 0.02 -0.04 3.93 3.95 3nfeB1 GLY 44 H 0.13 0.12 -0.05 -0.55 8.43 8.09 3nfeB1 GLY 44 HA2 0.11 0.06 0.27 -0.51 4.01 3.94 3nfeB1 GLY 44 HA3 0.17 0.03 0.25 -0.51 4.01 3.95 3nfeB1 PHE 45 H 0.48 0.21 -0.61 -0.55 8.34 7.87 3nfeB1 PHE 45 HA 0.00 -0.04 0.22 -0.75 4.62 4.06 3nfeB1 PHE 45 HB2 0.01 0.29 -0.06 -0.04 3.15 3.35 3nfeB1 PHE 45 HB3 -0.04 -0.12 -0.07 -0.04 3.06 2.79 3nfeB1 PHE 45 HD2 -0.04 -0.11 -0.14 -0.04 7.28 6.95 3nfeB1 PHE 45 HE2 -0.13 0.02 -0.13 -0.04 7.38 7.10 3nfeB1 PHE 45 HZ -0.40 0.02 -0.08 -0.04 7.32 6.82 3nfeB1 GLY 46 H 0.10 0.38 -0.35 -0.55 8.43 8.01 3nfeB1 GLY 46 HA2 0.05 0.03 0.25 -0.51 4.01 3.83 3nfeB1 GLY 46 HA3 0.03 0.08 0.95 -0.51 4.01 4.56 3nfeB1 ASN 47 H -0.03 0.16 0.13 -0.55 8.53 8.25 3nfeB1 ASN 47 HA -0.63 0.03 0.63 -0.75 4.76 4.03 3nfeB1 ASN 47 HB2 0.06 0.04 0.13 -0.04 2.88 3.07 3nfeB1 ASN 47 HB3 -0.01 0.08 0.15 -0.04 2.79 2.97 3nfeB1 ASN 47 HD21 0.14 -0.04 0.00 -0.04 7.03 7.09 3nfeB1 ASN 47 HD22 0.11 0.08 0.02 -0.04 7.74 7.91 3nfeB1 LEU 48 H -1.05 0.21 0.19 -0.55 8.37 7.18 3nfeB1 LEU 48 HA -0.13 0.14 0.60 -0.75 4.35 4.21 3nfeB1 LEU 48 HB2 -0.20 0.05 -0.00 -0.04 1.64 1.44 3nfeB1 LEU 48 HB3 -0.08 0.02 0.13 -0.04 1.64 1.66 3nfeB1 LEU 48 HG -0.10 -0.03 -0.57 -0.04 1.64 0.90 3nfeB1 LEU 48 HD13 -0.03 0.02 -0.01 -0.04 0.93 0.87 3nfeB1 LEU 48 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 3nfeB1 TYR 49 H -0.34 -0.02 0.04 -0.55 8.29 7.42 3nfeB1 TYR 49 HA 0.02 0.16 0.38 -0.75 4.56 4.36 3nfeB1 TYR 49 HB2 0.01 -0.08 0.09 -0.04 3.06 3.05 3nfeB1 TYR 49 HB3 0.01 0.06 0.05 -0.04 2.98 3.06 3nfeB1 TYR 49 HD2 0.02 0.03 0.03 -0.04 7.15 7.19 3nfeB1 TYR 49 HE2 0.02 0.04 -0.01 -0.04 6.85 6.86 3nfeB1 ASN 50 H 0.08 0.00 -0.05 -0.55 8.53 8.02 3nfeB1 ASN 50 HA 0.04 0.31 0.57 -0.75 4.76 4.93 3nfeB1 ASN 50 HB2 0.03 -0.08 0.19 -0.04 2.88 2.97 3nfeB1 ASN 50 HB3 0.06 0.17 -0.03 -0.04 2.79 2.95 3nfeB1 ASN 50 HD21 0.04 0.02 -0.03 -0.04 7.03 7.03 3nfeB1 ASN 50 HD22 0.03 0.10 -0.00 -0.04 7.74 7.82 3nfeB1 ALA 51 H 0.01 0.20 0.12 -0.55 8.40 8.18 3nfeB1 ALA 51 HA -0.01 0.16 0.30 -0.75 4.34 4.03 3nfeB1 ALA 51 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 3nfeB1 GLU 52 H 0.01 0.06 -0.12 -0.55 8.60 8.00 3nfeB1 GLU 52 HA 0.00 0.13 0.32 -0.75 4.29 3.99 3nfeB1 GLU 52 HB2 0.02 -0.09 0.03 -0.04 2.09 2.01 3nfeB1 GLU 52 HB3 0.01 0.08 -0.04 -0.04 1.99 2.00 3nfeB1 GLU 52 HG2 0.01 0.07 -0.00 -0.04 2.34 2.38 3nfeB1 GLU 52 HG3 0.00 -0.01 0.01 -0.04 2.34 2.31 3nfeB1 GLY 53 H 0.03 -0.00 -0.25 -0.55 8.43 7.66 3nfeB1 GLY 53 HA2 0.02 0.06 0.27 -0.51 4.01 3.85 3nfeB1 GLY 53 HA3 0.02 -0.08 0.16 -0.51 4.01 3.60 3nfeB1 ILE 54 H -0.01 0.43 -0.23 -0.55 8.25 7.88 3nfeB1 ILE 54 HA -0.02 0.09 0.46 -0.75 4.18 3.95 3nfeB1 ILE 54 HB -0.02 0.07 0.08 -0.04 1.89 1.98 3nfeB1 ILE 54 HG12 -0.04 -0.02 0.00 -0.04 1.49 1.39 3nfeB1 ILE 54 HG13 -0.04 -0.16 -0.10 -0.04 1.21 0.88 3nfeB1 ILE 54 HG23 -0.03 -0.01 -0.15 -0.04 0.93 0.70 3nfeB1 ILE 54 HD13 -0.03 0.01 -0.33 -0.04 0.88 0.49 3nfeB1 MET 55 H -0.01 0.56 -0.24 -0.55 8.47 8.24 3nfeB1 MET 55 HA -0.01 0.02 0.32 -0.75 4.52 4.09 3nfeB1 MET 55 HB2 -0.01 0.13 0.11 -0.04 2.15 2.34 3nfeB1 MET 55 HB3 -0.01 -0.06 0.09 -0.04 2.03 2.00 3nfeB1 MET 55 HG2 -0.02 -0.05 -0.04 -0.04 2.63 2.48 3nfeB1 MET 55 HG3 -0.02 -0.02 -0.07 -0.04 2.56 2.40 3nfeB1 MET 55 HE3 -0.02 -0.01 -0.04 -0.04 2.10 1.98 3nfeB1 SER 56 H -0.00 0.39 -0.52 -0.55 8.46 7.77 3nfeB1 SER 56 HA -0.01 0.17 0.84 -0.75 4.49 4.74 3nfeB1 SER 56 HB2 -0.00 -0.07 0.16 -0.04 3.95 4.00 3nfeB1 SER 56 HB3 -0.00 -0.00 -0.06 -0.04 3.93 3.82 3nfeB1 ASN 57 H -0.00 0.48 -0.11 -0.55 8.53 8.35 3nfeB1 ASN 57 HA -0.01 0.04 0.80 -0.75 4.76 4.84 3nfeB1 ASN 57 HB2 -0.00 0.32 0.20 -0.04 2.88 3.35 3nfeB1 ASN 57 HB3 0.01 0.07 0.30 -0.04 2.79 3.13 3nfeB1 ASN 57 HD21 0.04 0.31 -0.14 -0.04 7.03 7.20 3nfeB1 ASN 57 HD22 -0.01 0.16 0.03 -0.04 7.74 7.88 3nfeB1 ALA 58 H -0.03 0.24 0.26 -0.55 8.40 8.32 3nfeB1 ALA 58 HA -0.03 0.09 0.39 -0.75 4.34 4.04 3nfeB1 ALA 58 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 3nfeB1 ASN 59 H -0.11 0.17 -0.03 -0.55 8.53 8.01 3nfeB1 ASN 59 HA -0.32 0.07 0.44 -0.75 4.76 4.20 3nfeB1 ASN 59 HB2 -0.33 0.02 0.15 -0.04 2.88 2.68 3nfeB1 ASN 59 HB3 -1.36 0.01 0.02 -0.04 2.79 1.42 3nfeB1 ASN 59 HD21 -0.11 0.05 0.02 -0.04 7.03 6.95 3nfeB1 ASN 59 HD22 -0.17 -0.15 -0.10 -0.04 7.74 7.28 3nfeB1 VAL 60 H 0.01 0.12 -0.20 -0.55 8.24 7.62 3nfeB1 VAL 60 HA 0.25 0.02 0.34 -0.75 4.13 3.98 3nfeB1 VAL 60 HB 0.03 0.22 0.14 -0.04 2.12 2.48 3nfeB1 VAL 60 HG13 -0.01 0.00 -0.20 -0.04 0.97 0.72 3nfeB1 VAL 60 HG23 0.13 -0.01 0.01 -0.04 0.95 1.04 3nfeB1 ALA 61 H -0.01 0.55 -0.16 -0.55 8.40 8.23 3nfeB1 ALA 61 HA 0.01 -0.04 0.40 -0.75 4.34 3.96 3nfeB1 ALA 61 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 3nfeB1 ALA 62 H -0.03 0.72 -0.06 -0.55 8.40 8.49 3nfeB1 ALA 62 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 3nfeB1 ALA 62 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 3nfeB1 HIS 63 H 0.12 0.57 -0.20 -0.55 8.41 8.35 3nfeB1 HIS 63 HA 0.09 -0.02 0.47 -0.75 4.63 4.41 3nfeB1 HIS 63 HB2 0.15 0.05 0.06 -0.04 3.26 3.48 3nfeB1 HIS 63 HB3 0.12 0.09 0.03 -0.04 3.20 3.40 3nfeB1 HIS 63 HD2 -0.04 0.02 -0.11 -0.04 6.97 6.79 3nfeB1 HIS 63 HE1 0.24 0.01 -0.03 -0.04 7.75 7.93 3nfeB1 GLY 64 H 0.07 0.64 -0.14 -0.55 8.43 8.46 3nfeB1 GLY 64 HA2 -0.01 0.01 0.52 -0.51 4.01 4.02 3nfeB1 GLY 64 HA3 0.01 0.13 0.02 -0.51 4.01 3.66 3nfeB1 ILE 65 H 0.04 0.47 -0.34 -0.55 8.25 7.87 3nfeB1 ILE 65 HA 0.05 0.01 0.42 -0.75 4.18 3.90 3nfeB1 ILE 65 HB 0.08 0.28 0.19 -0.04 1.89 2.40 3nfeB1 ILE 65 HG12 0.07 -0.01 -0.08 -0.04 1.49 1.42 3nfeB1 ILE 65 HG13 0.04 0.08 0.04 -0.04 1.21 1.33 3nfeB1 ILE 65 HG23 0.20 -0.03 -0.18 -0.04 0.93 0.88 3nfeB1 ILE 65 HD13 0.05 -0.02 -0.01 -0.04 0.88 0.87 3nfeB1 LYS 66 H 0.06 0.39 -0.08 -0.55 8.42 8.23 3nfeB1 LYS 66 HA 0.18 0.04 0.49 -0.75 4.32 4.28 3nfeB1 LYS 66 HB2 0.06 0.07 0.16 -0.04 1.87 2.12 3nfeB1 LYS 66 HB3 -0.02 0.04 0.00 -0.04 1.79 1.77 3nfeB1 LYS 66 HG2 0.08 -0.02 -0.00 -0.04 1.46 1.47 3nfeB1 LYS 66 HG3 0.08 -0.01 0.02 -0.04 1.46 1.50 3nfeB1 LYS 66 HD2 0.11 -0.00 -0.02 -0.04 1.69 1.73 3nfeB1 LYS 66 HD3 0.16 0.02 -0.02 -0.04 1.68 1.80 3nfeB1 LYS 66 HE2 0.09 -0.01 -0.04 -0.04 2.99 3.00 3nfeB1 LYS 66 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.97 3nfeB1 VAL 67 H -0.09 0.63 -0.13 -0.55 8.24 8.10 3nfeB1 VAL 67 HA 0.04 -0.00 0.26 -0.75 4.13 3.67 3nfeB1 VAL 67 HB -0.02 0.11 0.16 -0.04 2.12 2.33 3nfeB1 VAL 67 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.82 3nfeB1 VAL 67 HG23 -0.19 0.08 0.04 -0.04 0.95 0.84 3nfeB1 LEU 68 H 0.04 0.51 -0.27 -0.55 8.37 8.11 3nfeB1 LEU 68 HA 0.07 0.05 0.35 -0.75 4.35 4.07 3nfeB1 LEU 68 HB2 -0.03 0.15 0.13 -0.04 1.64 1.86 3nfeB1 LEU 68 HB3 -0.03 0.02 0.00 -0.04 1.64 1.59 3nfeB1 LEU 68 HG -0.18 -0.03 0.02 -0.04 1.64 1.41 3nfeB1 LEU 68 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.82 3nfeB1 LEU 68 HD23 -0.40 -0.02 -0.09 -0.04 0.89 0.34 3nfeB1 HIS 69 H 0.20 0.45 -0.25 -0.55 8.41 8.26 3nfeB1 HIS 69 HA 0.36 0.01 0.49 -0.75 4.63 4.73 3nfeB1 HIS 69 HB2 0.09 0.21 0.22 -0.04 3.26 3.74 3nfeB1 HIS 69 HB3 0.06 -0.07 0.06 -0.04 3.20 3.21 3nfeB1 HIS 69 HD2 0.03 0.09 -0.09 -0.04 6.97 6.96 3nfeB1 HIS 69 HE1 -0.79 -0.01 0.02 -0.04 7.75 6.93 3nfeB1 GLY 70 H 0.22 0.41 -0.51 -0.55 8.43 8.00 3nfeB1 GLY 70 HA2 0.20 -0.01 0.43 -0.51 4.01 4.12 3nfeB1 GLY 70 HA3 0.20 0.15 0.28 -0.51 4.01 4.13 3nfeB1 LEU 71 H 0.31 0.52 -0.42 -0.55 8.37 8.24 3nfeB1 LEU 71 HA 0.43 0.09 0.61 -0.75 4.35 4.73 3nfeB1 LEU 71 HB2 0.57 0.14 0.03 -0.04 1.64 2.35 3nfeB1 LEU 71 HB3 0.87 -0.10 0.07 -0.04 1.64 2.44 3nfeB1 LEU 71 HG 0.21 0.11 0.05 -0.04 1.64 1.96 3nfeB1 LEU 71 HD13 0.23 -0.01 0.00 -0.04 0.93 1.11 3nfeB1 LEU 71 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.88 3nfeB1 ASP 72 H 0.35 0.42 -0.41 -0.55 8.40 8.20 3nfeB1 ASP 72 HA 0.18 0.00 0.29 -0.75 4.63 4.36 3nfeB1 ASP 72 HB2 0.21 0.39 0.23 -0.04 2.71 3.50 3nfeB1 ASP 72 HB3 0.13 -0.04 0.00 -0.04 2.70 2.75 3nfeB1 ARG 73 H 0.08 0.23 -0.25 -0.55 8.46 7.97 3nfeB1 ARG 73 HA -0.05 0.05 0.32 -0.75 4.34 3.92 3nfeB1 ARG 73 HB2 -0.23 0.02 -0.05 -0.04 1.90 1.60 3nfeB1 ARG 73 HB3 -0.11 -0.01 0.06 -0.04 1.80 1.71 3nfeB1 ARG 73 HG2 -0.03 0.02 0.00 -0.04 1.67 1.62 3nfeB1 ARG 73 HG3 -0.64 -0.01 -0.05 -0.04 1.67 0.93 3nfeB1 ARG 73 HD2 -0.57 0.02 0.03 -0.04 3.22 2.66 3nfeB1 ARG 73 HD3 -0.25 0.00 0.05 -0.04 3.22 2.98 3nfeB1 GLY 74 H 0.16 0.14 -0.49 -0.55 8.43 7.69 3nfeB1 GLY 74 HA2 0.13 0.02 0.18 -0.51 4.01 3.83 3nfeB1 GLY 74 HA3 0.35 0.04 0.23 -0.51 4.01 4.13 3nfeB1 MET 75 H 0.03 0.51 -0.03 -0.55 8.47 8.43 3nfeB1 MET 75 HA -0.12 0.02 0.30 -0.75 4.52 3.97 3nfeB1 MET 75 HB2 -0.74 -0.05 0.04 -0.04 2.15 1.35 3nfeB1 MET 75 HB3 -1.19 -0.02 0.04 -0.04 2.03 0.81 3nfeB1 MET 75 HG2 -4.08 -0.03 -0.06 -0.04 2.63 -1.58 3nfeB1 MET 75 HG3 -0.89 0.13 0.01 -0.04 2.56 1.78 3nfeB1 MET 75 HE3 -0.18 0.05 -0.04 -0.04 2.10 1.89 3nfeB1 LYS 76 H -0.13 0.40 -0.63 -0.55 8.42 7.52 3nfeB1 LYS 76 HA -0.14 0.03 0.54 -0.75 4.32 4.00 3nfeB1 LYS 76 HB2 -0.08 0.40 0.11 -0.04 1.87 2.26 3nfeB1 LYS 76 HB3 -0.06 -0.06 0.09 -0.04 1.79 1.72 3nfeB1 LYS 76 HG2 -0.09 -0.04 0.04 -0.04 1.46 1.33 3nfeB1 LYS 76 HG3 -0.07 0.01 -0.01 -0.04 1.46 1.35 3nfeB1 LYS 76 HD2 -0.04 -0.03 0.00 -0.04 1.69 1.58 3nfeB1 LYS 76 HD3 -0.04 -0.00 0.01 -0.04 1.68 1.61 3nfeB1 LYS 76 HE2 -0.04 -0.01 0.06 -0.04 2.99 2.96 3nfeB1 LYS 76 HE3 -0.06 0.00 0.07 -0.04 2.99 2.97 3nfeB1 ASN 77 H -0.07 0.35 -0.72 -0.55 8.53 7.54 3nfeB1 ASN 77 HA -0.04 0.00 0.45 -0.75 4.76 4.42 3nfeB1 ASN 77 HB2 -0.04 0.17 -0.22 -0.04 2.88 2.75 3nfeB1 ASN 77 HB3 -0.01 -0.13 0.15 -0.04 2.79 2.76 3nfeB1 ASN 77 HD21 -0.03 -0.08 0.06 -0.04 7.03 6.94 3nfeB1 ASN 77 HD22 -0.04 0.13 -0.02 -0.04 7.74 7.77 3nfeB1 MET 78 H -0.11 0.22 0.02 -0.55 8.47 8.06 3nfeB1 MET 78 HA -0.06 0.13 0.33 -0.75 4.52 4.17 3nfeB1 MET 78 HB2 -0.21 -0.04 0.08 -0.04 2.15 1.93 3nfeB1 MET 78 HB3 -0.78 -0.00 0.02 -0.04 2.03 1.22 3nfeB1 MET 78 HG2 -0.29 0.26 0.14 -0.04 2.63 2.70 3nfeB1 MET 78 HG3 -0.48 -0.06 0.07 -0.04 2.56 2.05 3nfeB1 MET 78 HE3 -1.66 -0.02 -0.03 -0.04 2.10 0.35 3nfeB1 ASP 79 H 0.06 0.03 -0.38 -0.55 8.40 7.56 3nfeB1 ASP 79 HA 0.28 0.35 0.90 -0.75 4.63 5.41 3nfeB1 ASP 79 HB2 0.08 -0.02 -0.01 -0.04 2.71 2.72 3nfeB1 ASP 79 HB3 0.11 0.03 0.13 -0.04 2.70 2.93 3nfeB1 ASN 80 H 0.07 0.47 -0.17 -0.55 8.53 8.36 3nfeB1 ASN 80 HA 0.06 0.25 1.05 -0.75 4.76 5.37 3nfeB1 ASN 80 HB2 0.03 -0.02 -0.03 -0.04 2.88 2.81 3nfeB1 ASN 80 HB3 0.01 0.03 0.19 -0.04 2.79 2.98 3nfeB1 ASN 80 HD21 0.01 0.01 0.02 -0.04 7.03 7.04 3nfeB1 ASN 80 HD22 0.00 0.03 0.03 -0.04 7.74 7.76 3nfeB1 ILE 81 H 0.14 0.28 -0.24 -0.55 8.25 7.88 3nfeB1 ILE 81 HA 0.11 0.12 0.33 -0.75 4.18 3.99 3nfeB1 ILE 81 HB 0.14 0.01 0.01 -0.04 1.89 2.02 3nfeB1 ILE 81 HG12 0.16 0.12 -0.08 -0.04 1.49 1.66 3nfeB1 ILE 81 HG13 0.28 0.17 -0.04 -0.04 1.21 1.58 3nfeB1 ILE 81 HG23 0.14 -0.02 -0.27 -0.04 0.93 0.74 3nfeB1 ILE 81 HD13 0.22 -0.02 -0.06 -0.04 0.88 0.98 3nfeB1 ALA 82 H 0.07 0.16 -0.12 -0.55 8.40 7.97 3nfeB1 ALA 82 HA 0.06 0.08 0.34 -0.75 4.34 4.07 3nfeB1 ALA 82 HB3 0.03 0.02 0.03 -0.04 1.41 1.45 3nfeB1 ASP 83 H 0.04 0.11 -0.43 -0.55 8.40 7.57 3nfeB1 ASP 83 HA 0.02 0.06 0.41 -0.75 4.63 4.37 3nfeB1 ASP 83 HB2 0.01 0.12 0.10 -0.04 2.71 2.90 3nfeB1 ASP 83 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 3nfeB1 ALA 84 H -0.01 0.47 -0.09 -0.55 8.40 8.23 3nfeB1 ALA 84 HA -0.11 -0.00 0.30 -0.75 4.34 3.77 3nfeB1 ALA 84 HB3 -0.21 0.02 0.03 -0.04 1.41 1.21 3nfeB1 TYR 85 H 0.09 0.37 -0.58 -0.55 8.29 7.61 3nfeB1 TYR 85 HA -0.01 0.15 0.97 -0.75 4.56 4.92 3nfeB1 TYR 85 HB2 -0.05 0.13 -0.06 -0.04 3.06 3.04 3nfeB1 TYR 85 HB3 -0.06 -0.07 -0.03 -0.04 2.98 2.78 3nfeB1 TYR 85 HD2 -0.04 0.07 -0.02 -0.04 7.15 7.11 3nfeB1 TYR 85 HE2 -0.03 0.04 0.02 -0.04 6.85 6.84 3nfeB1 THR 86 H 0.04 0.51 -0.08 -0.55 8.28 8.20 3nfeB1 THR 86 HA 0.04 0.09 0.37 -0.75 4.39 4.14 3nfeB1 THR 86 HB 0.01 -0.05 0.11 -0.04 4.32 4.34 3nfeB1 THR 86 HG23 0.01 -0.01 -0.03 -0.04 1.22 1.15 3nfeB1 ASP 87 H 0.01 0.19 -0.20 -0.55 8.40 7.86 3nfeB1 ASP 87 HA 0.01 0.09 0.47 -0.75 4.63 4.44 3nfeB1 ASP 87 HB2 0.00 0.04 0.07 -0.04 2.71 2.78 3nfeB1 ASP 87 HB3 0.01 0.02 -0.01 -0.04 2.70 2.67 3nfeB1 LEU 88 H 0.07 0.15 -0.13 -0.55 8.37 7.92 3nfeB1 LEU 88 HA 0.10 0.03 0.56 -0.75 4.35 4.29 3nfeB1 LEU 88 HB2 0.18 0.01 0.19 -0.04 1.64 1.98 3nfeB1 LEU 88 HB3 0.26 0.08 0.03 -0.04 1.64 1.96 3nfeB1 LEU 88 HG 0.15 0.00 0.06 -0.04 1.64 1.81 3nfeB1 LEU 88 HD13 0.29 0.01 0.01 -0.04 0.93 1.21 3nfeB1 LEU 88 HD23 0.18 -0.01 0.07 -0.04 0.89 1.09 3nfeB1 SER 89 H 0.11 0.81 -0.11 -0.55 8.46 8.72 3nfeB1 SER 89 HA 0.15 0.05 0.51 -0.75 4.49 4.44 3nfeB1 SER 89 HB2 0.05 0.06 0.18 -0.04 3.95 4.21 3nfeB1 SER 89 HB3 0.05 0.08 0.15 -0.04 3.93 4.17 3nfeB1 THR 90 H 0.02 0.36 -0.21 -0.55 8.28 7.90 3nfeB1 THR 90 HA -0.09 0.10 0.56 -0.75 4.39 4.20 3nfeB1 THR 90 HB -0.02 0.05 0.18 -0.04 4.32 4.49 3nfeB1 THR 90 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.15 3nfeB1 LEU 91 H -0.01 0.54 -0.09 -0.55 8.37 8.27 3nfeB1 LEU 91 HA -0.08 0.00 0.47 -0.75 4.35 3.99 3nfeB1 LEU 91 HB2 -0.04 0.03 0.15 -0.04 1.64 1.73 3nfeB1 LEU 91 HB3 -0.09 0.13 0.21 -0.04 1.64 1.85 3nfeB1 LEU 91 HG -0.18 -0.04 -0.23 -0.04 1.64 1.15 3nfeB1 LEU 91 HD13 -0.05 -0.01 0.01 -0.04 0.93 0.83 3nfeB1 LEU 91 HD23 -0.11 -0.00 -0.03 -0.04 0.89 0.70 3nfeB1 HIS 92 H 0.09 0.67 -0.09 -0.55 8.41 8.54 3nfeB1 HIS 92 HA 0.02 -0.02 0.32 -0.75 4.63 4.20 3nfeB1 HIS 92 HB2 0.17 0.15 0.16 -0.04 3.26 3.71 3nfeB1 HIS 92 HB3 0.39 -0.02 -0.01 -0.04 3.20 3.52 3nfeB1 HIS 92 HD2 0.17 -0.03 -0.02 -0.04 6.97 7.04 3nfeB1 HIS 92 HE1 0.09 -0.03 -0.02 -0.04 7.75 7.74 3nfeB1 SER 93 H -0.19 0.37 -0.38 -0.55 8.46 7.71 3nfeB1 SER 93 HA -0.22 0.10 0.87 -0.75 4.49 4.49 3nfeB1 SER 93 HB2 -1.95 0.06 0.03 -0.04 3.95 2.05 3nfeB1 SER 93 HB3 -0.53 0.07 0.13 -0.04 3.93 3.56 3nfeB1 GLU 94 H -0.20 0.70 0.19 -0.55 8.60 8.74 3nfeB1 GLU 94 HA -0.12 0.10 0.52 -0.75 4.29 4.04 3nfeB1 GLU 94 HB2 -0.08 0.10 0.16 -0.04 2.09 2.22 3nfeB1 GLU 94 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.97 3nfeB1 GLU 94 HG2 -0.01 -0.03 0.04 -0.04 2.34 2.30 3nfeB1 GLU 94 HG3 -0.10 -0.02 0.08 -0.04 2.34 2.26 3nfeB1 LYS 95 H -0.25 0.39 0.01 -0.55 8.42 8.01 3nfeB1 LYS 95 HA -0.12 0.22 1.04 -0.75 4.32 4.71 3nfeB1 LYS 95 HB2 -0.11 0.03 0.15 -0.04 1.87 1.91 3nfeB1 LYS 95 HB3 -0.05 -0.04 0.04 -0.04 1.79 1.70 3nfeB1 LYS 95 HG2 -0.02 -0.03 -0.01 -0.04 1.46 1.36 3nfeB1 LYS 95 HG3 -0.05 0.05 -0.29 -0.04 1.46 1.13 3nfeB1 LYS 95 HD2 -0.04 -0.01 -0.09 -0.04 1.69 1.50 3nfeB1 LYS 95 HD3 -0.06 -0.02 0.02 -0.04 1.68 1.57 3nfeB1 LYS 95 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3nfeB1 LYS 95 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 3nfeB1 LEU 96 H -0.28 0.30 -0.01 -0.55 8.37 7.84 3nfeB1 LEU 96 HA -0.00 0.20 0.98 -0.75 4.35 4.78 3nfeB1 LEU 96 HB2 -0.07 0.05 0.12 -0.04 1.64 1.70 3nfeB1 LEU 96 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.56 3nfeB1 LEU 96 HG -0.14 -0.00 -0.22 -0.04 1.64 1.24 3nfeB1 LEU 96 HD13 -0.28 -0.03 -0.09 -0.04 0.93 0.49 3nfeB1 LEU 96 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.79 3nfeB1 HIS 97 H -0.34 0.11 -0.11 -0.55 8.41 7.53 3nfeB1 HIS 97 HA 0.08 0.10 0.42 -0.75 4.63 4.47 3nfeB1 HIS 97 HB2 0.09 0.09 0.01 -0.04 3.26 3.41 3nfeB1 HIS 97 HB3 0.08 -0.09 0.11 -0.04 3.20 3.26 3nfeB1 HIS 97 HD2 0.03 -0.04 0.03 -0.04 6.97 6.94 3nfeB1 HIS 97 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 3nfeB1 VAL 98 H 0.06 0.43 0.04 -0.55 8.24 8.23 3nfeB1 VAL 98 HA -0.34 0.12 0.74 -0.75 4.13 3.90 3nfeB1 VAL 98 HB -0.07 -0.02 -0.01 -0.04 2.12 1.98 3nfeB1 VAL 98 HG13 -0.76 0.00 -0.18 -0.04 0.97 -0.01 3nfeB1 VAL 98 HG23 -0.43 0.00 -0.13 -0.04 0.95 0.36 3nfeB1 ASP 99 H 0.04 0.13 0.13 -0.55 8.40 8.16 3nfeB1 ASP 99 HA -0.08 0.16 0.49 -0.75 4.63 4.45 3nfeB1 ASP 99 HB2 0.07 0.10 0.12 -0.04 2.71 2.97 3nfeB1 ASP 99 HB3 0.07 -0.04 0.17 -0.04 2.70 2.86 3nfeB1 PRO 100 HA -0.95 0.10 0.22 -0.51 4.44 3.31 3nfeB1 PRO 100 HB2 -0.25 0.00 0.02 -0.04 2.28 2.02 3nfeB1 PRO 100 HB3 -0.29 0.07 0.10 -0.04 2.02 1.85 3nfeB1 PRO 100 HG2 -0.54 0.06 0.11 -0.04 2.03 1.62 3nfeB1 PRO 100 HG3 -1.73 0.13 0.12 -0.04 2.03 0.51 3nfeB1 PRO 100 HD2 -0.23 0.03 0.19 -0.04 3.68 3.62 3nfeB1 PRO 100 HD3 -0.29 0.25 0.29 -0.04 3.65 3.86 3nfeB1 ASP 101 H -0.18 0.16 -0.25 -0.55 8.40 7.58 3nfeB1 ASP 101 HA -0.08 0.06 0.39 -0.75 4.63 4.24 3nfeB1 ASP 101 HB2 -0.08 0.04 0.07 -0.04 2.71 2.71 3nfeB1 ASP 101 HB3 -0.05 0.02 -0.03 -0.04 2.70 2.59 3nfeB1 ASN 102 H -0.24 0.54 -0.41 -0.55 8.53 7.87 3nfeB1 ASN 102 HA -0.05 -0.01 0.48 -0.75 4.76 4.43 3nfeB1 ASN 102 HB2 -0.33 0.27 0.05 -0.04 2.88 2.83 3nfeB1 ASN 102 HB3 -0.09 -0.03 0.01 -0.04 2.79 2.64 3nfeB1 ASN 102 HD21 0.38 -0.01 -0.01 -0.04 7.03 7.35 3nfeB1 ASN 102 HD22 0.04 0.06 0.08 -0.04 7.74 7.88 3nfeB1 PHE 103 H -0.40 0.69 -0.22 -0.55 8.34 7.85 3nfeB1 PHE 103 HA -0.08 0.04 0.40 -0.75 4.62 4.23 3nfeB1 PHE 103 HB2 -0.12 0.09 0.09 -0.04 3.15 3.17 3nfeB1 PHE 103 HB3 -0.13 -0.04 0.02 -0.04 3.06 2.86 3nfeB1 PHE 103 HD2 -0.16 0.00 -0.02 -0.04 7.28 7.07 3nfeB1 PHE 103 HE2 -0.26 0.03 -0.15 -0.04 7.38 6.96 3nfeB1 PHE 103 HZ -0.17 0.01 -0.10 -0.04 7.32 7.02 3nfeB1 LYS 104 H 0.01 0.28 -0.21 -0.55 8.42 7.94 3nfeB1 LYS 104 HA 0.01 0.04 0.49 -0.75 4.32 4.11 3nfeB1 LYS 104 HB2 -0.04 0.20 0.17 -0.04 1.87 2.16 3nfeB1 LYS 104 HB3 -0.02 -0.03 0.00 -0.04 1.79 1.70 3nfeB1 LYS 104 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 3nfeB1 LYS 104 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 3nfeB1 LYS 104 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 3nfeB1 LYS 104 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.61 3nfeB1 LYS 104 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 3nfeB1 LYS 104 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 3nfeB1 LEU 105 H -0.09 0.34 -0.15 -0.55 8.37 7.93 3nfeB1 LEU 105 HA -0.17 0.01 0.29 -0.75 4.35 3.73 3nfeB1 LEU 105 HB2 -0.20 0.10 0.15 -0.04 1.64 1.64 3nfeB1 LEU 105 HB3 -0.91 -0.00 0.02 -0.04 1.64 0.71 3nfeB1 LEU 105 HG -0.18 0.16 0.08 -0.04 1.64 1.65 3nfeB1 LEU 105 HD13 -0.07 -0.01 -0.02 -0.04 0.93 0.78 3nfeB1 LEU 105 HD23 -0.87 -0.01 -0.02 -0.04 0.89 -0.05 3nfeB1 LEU 106 H 0.02 0.58 -0.12 -0.55 8.37 8.31 3nfeB1 LEU 106 HA 0.09 0.02 0.53 -0.75 4.35 4.24 3nfeB1 LEU 106 HB2 0.08 0.01 0.07 -0.04 1.64 1.76 3nfeB1 LEU 106 HB3 0.10 0.09 0.09 -0.04 1.64 1.87 3nfeB1 LEU 106 HG 0.07 -0.02 -0.23 -0.04 1.64 1.42 3nfeB1 LEU 106 HD13 0.06 -0.03 -0.03 -0.04 0.93 0.89 3nfeB1 LEU 106 HD23 0.11 0.00 -0.07 -0.04 0.89 0.89 3nfeB1 SER 107 H 0.05 0.58 -0.27 -0.55 8.46 8.27 3nfeB1 SER 107 HA 0.04 -0.01 0.45 -0.75 4.49 4.22 3nfeB1 SER 107 HB2 0.02 0.14 0.23 -0.04 3.95 4.30 3nfeB1 SER 107 HB3 0.00 -0.11 -0.02 -0.04 3.93 3.76 3nfeB1 ASP 108 H 0.07 0.63 -0.12 -0.55 8.40 8.43 3nfeB1 ASP 108 HA 0.10 -0.01 0.39 -0.75 4.63 4.35 3nfeB1 ASP 108 HB2 0.13 0.17 0.13 -0.04 2.71 3.10 3nfeB1 ASP 108 HB3 0.13 -0.04 -0.05 -0.04 2.70 2.70 3nfeB1 CYS 109 H 0.11 0.45 -0.20 -0.55 8.50 8.32 3nfeB1 CYS 109 HA 0.03 0.00 0.52 -0.75 4.58 4.38 3nfeB1 CYS 109 HB2 0.07 0.10 0.22 -0.04 2.97 3.32 3nfeB1 CYS 109 HB3 0.02 0.04 0.10 -0.04 2.97 3.09 3nfeB1 ILE 110 H 0.07 0.68 -0.13 -0.55 8.25 8.32 3nfeB1 ILE 110 HA 0.01 -0.01 0.49 -0.75 4.18 3.92 3nfeB1 ILE 110 HB 0.11 0.22 0.23 -0.04 1.89 2.41 3nfeB1 ILE 110 HG12 0.03 -0.07 -0.02 -0.04 1.49 1.39 3nfeB1 ILE 110 HG13 0.05 0.08 0.02 -0.04 1.21 1.31 3nfeB1 ILE 110 HG23 0.22 -0.03 -0.11 -0.04 0.93 0.96 3nfeB1 ILE 110 HD13 0.06 -0.02 -0.11 -0.04 0.88 0.77 3nfeB1 THR 111 H 0.14 0.59 -0.14 -0.55 8.28 8.33 3nfeB1 THR 111 HA 0.20 -0.02 0.37 -0.75 4.39 4.18 3nfeB1 THR 111 HB 0.15 0.14 0.17 -0.04 4.32 4.74 3nfeB1 THR 111 HG23 0.25 -0.02 -0.15 -0.04 1.22 1.25 3nfeB1 ILE 112 H 0.02 0.45 -0.29 -0.55 8.25 7.87 3nfeB1 ILE 112 HA -0.07 0.02 0.45 -0.75 4.18 3.83 3nfeB1 ILE 112 HB -0.01 0.08 0.17 -0.04 1.89 2.09 3nfeB1 ILE 112 HG12 0.02 -0.06 -0.00 -0.04 1.49 1.41 3nfeB1 ILE 112 HG13 0.05 0.00 -0.01 -0.04 1.21 1.20 3nfeB1 ILE 112 HG23 -0.03 -0.02 -0.08 -0.04 0.93 0.75 3nfeB1 ILE 112 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 3nfeB1 VAL 113 H -0.07 0.63 -0.14 -0.55 8.24 8.11 3nfeB1 VAL 113 HA -0.10 0.03 0.59 -0.75 4.13 3.90 3nfeB1 VAL 113 HB -0.09 0.09 0.16 -0.04 2.12 2.25 3nfeB1 VAL 113 HG13 -0.10 -0.02 -0.09 -0.04 0.97 0.72 3nfeB1 VAL 113 HG23 -0.05 0.03 -0.12 -0.04 0.95 0.77 3nfeB1 LEU 114 H -0.22 0.68 -0.11 -0.55 8.37 8.17 3nfeB1 LEU 114 HA -0.31 -0.03 0.34 -0.75 4.35 3.60 3nfeB1 LEU 114 HB2 -0.44 0.05 0.08 -0.04 1.64 1.28 3nfeB1 LEU 114 HB3 -0.67 0.11 0.10 -0.04 1.64 1.14 3nfeB1 LEU 114 HG -0.73 -0.01 -0.20 -0.04 1.64 0.66 3nfeB1 LEU 114 HD13 -0.33 -0.02 0.01 -0.04 0.93 0.55 3nfeB1 LEU 114 HD23 -1.10 -0.01 -0.07 -0.04 0.89 -0.32 3nfeB1 ALA 115 H -0.53 0.48 -0.32 -0.55 8.40 7.48 3nfeB1 ALA 115 HA -0.61 -0.01 0.37 -0.75 4.34 3.33 3nfeB1 ALA 115 HB3 -0.26 0.04 0.09 -0.04 1.41 1.23 3nfeB1 ALA 116 H -0.16 0.45 -0.17 -0.55 8.40 7.97 3nfeB1 ALA 116 HA -0.06 -0.02 0.34 -0.75 4.34 3.85 3nfeB1 ALA 116 HB3 -0.07 0.01 0.12 -0.04 1.41 1.44 3nfeB1 LYS 117 H -0.13 0.44 -0.11 -0.55 8.42 8.07 3nfeB1 LYS 117 HA -0.07 -0.01 0.43 -0.75 4.32 3.92 3nfeB1 LYS 117 HB2 -0.10 -0.05 0.08 -0.04 1.87 1.76 3nfeB1 LYS 117 HB3 -0.16 0.16 0.15 -0.04 1.79 1.90 3nfeB1 LYS 117 HG2 -0.12 -0.08 -0.02 -0.04 1.46 1.20 3nfeB1 LYS 117 HG3 -0.10 0.05 -0.30 -0.04 1.46 1.07 3nfeB1 LYS 117 HD2 -0.06 0.01 0.05 -0.04 1.69 1.66 3nfeB1 LYS 117 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.53 3nfeB1 LYS 117 HE2 -0.05 0.03 -0.04 -0.04 2.99 2.89 3nfeB1 LYS 117 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 3nfeB1 MET 118 H -0.15 0.62 -0.08 -0.55 8.47 8.32 3nfeB1 MET 118 HA -0.05 0.04 0.40 -0.75 4.52 4.16 3nfeB1 MET 118 HB2 -0.12 0.22 0.05 -0.04 2.15 2.25 3nfeB1 MET 118 HB3 0.05 -0.16 -0.15 -0.04 2.03 1.72 3nfeB1 MET 118 HG2 -0.05 -0.04 -0.04 -0.04 2.63 2.46 3nfeB1 MET 118 HG3 -0.12 0.00 -0.04 -0.04 2.56 2.37 3nfeB1 MET 118 HE3 0.05 -0.01 -0.17 -0.04 2.10 1.93 3nfeB1 GLY 119 H -0.04 0.43 -0.42 -0.55 8.43 7.85 3nfeB1 GLY 119 HA2 0.03 0.13 0.30 -0.51 4.01 3.96 3nfeB1 GLY 119 HA3 0.04 -0.06 0.39 -0.51 4.01 3.87 3nfeB1 HIS 120 H 0.15 0.14 0.19 -0.55 8.41 8.34 3nfeB1 HIS 120 HA 0.02 0.01 0.31 -0.75 4.63 4.22 3nfeB1 HIS 120 HB2 0.00 -0.00 0.17 -0.04 3.26 3.39 3nfeB1 HIS 120 HB3 -0.00 0.04 0.03 -0.04 3.20 3.23 3nfeB1 HIS 120 HD2 -0.00 0.01 -0.04 -0.04 6.97 6.89 3nfeB1 HIS 120 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 3nfeB1 ALA 121 H 0.07 0.46 -0.34 -0.55 8.40 8.05 3nfeB1 ALA 121 HA -0.03 -0.04 0.43 -0.75 4.34 3.95 3nfeB1 ALA 121 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 3nfeB1 PHE 122 H 0.14 0.94 -0.33 -0.55 8.34 8.54 3nfeB1 PHE 122 HA -0.06 0.01 0.56 -0.75 4.62 4.38 3nfeB1 PHE 122 HB2 -0.06 0.03 -0.02 -0.04 3.15 3.05 3nfeB1 PHE 122 HB3 -0.04 0.02 0.14 -0.04 3.06 3.14 3nfeB1 PHE 122 HD2 -0.07 0.01 -0.07 -0.04 7.28 7.11 3nfeB1 PHE 122 HE2 -0.11 -0.01 -0.08 -0.04 7.38 7.13 3nfeB1 PHE 122 HZ 0.14 -0.03 -0.02 -0.04 7.32 7.37 3nfeB1 THR 123 H -0.12 0.43 -0.09 -0.55 8.28 7.95 3nfeB1 THR 123 HA -0.12 0.18 0.31 -0.75 4.39 4.01 3nfeB1 THR 123 HB -0.10 -0.15 0.19 -0.04 4.32 4.21 3nfeB1 THR 123 HG23 -0.12 0.08 0.05 -0.04 1.22 1.20 3nfeB1 ALA 124 H -0.09 0.21 0.18 -0.55 8.40 8.15 3nfeB1 ALA 124 HA -0.12 0.17 0.47 -0.75 4.34 4.10 3nfeB1 ALA 124 HB3 -0.04 0.04 0.11 -0.04 1.41 1.47 3nfeB1 GLU 125 H -0.09 0.12 -0.13 -0.55 8.60 7.95 3nfeB1 GLU 125 HA -0.04 0.10 0.42 -0.75 4.29 4.02 3nfeB1 GLU 125 HB2 -0.02 0.04 0.06 -0.04 2.09 2.13 3nfeB1 GLU 125 HB3 -0.04 0.01 0.09 -0.04 1.99 2.01 3nfeB1 GLU 125 HG2 -0.07 -0.12 -0.11 -0.04 2.34 2.00 3nfeB1 GLU 125 HG3 -0.03 0.03 -0.26 -0.04 2.34 2.04 3nfeB1 THR 126 H -0.18 0.11 -0.43 -0.55 8.28 7.23 3nfeB1 THR 126 HA -0.07 0.06 0.53 -0.75 4.39 4.17 3nfeB1 THR 126 HB -0.45 0.20 0.01 -0.04 4.32 4.03 3nfeB1 THR 126 HG23 -0.11 0.02 -0.12 -0.04 1.22 0.97 3nfeB1 GLN 127 H -0.45 0.47 -0.21 -0.55 8.47 7.73 3nfeB1 GLN 127 HA -0.38 0.07 0.47 -0.75 4.36 3.76 3nfeB1 GLN 127 HB2 -0.55 0.14 0.03 -0.04 2.15 1.73 3nfeB1 GLN 127 HB3 -0.17 0.04 0.14 -0.04 2.02 1.99 3nfeB1 GLN 127 HG2 0.09 -0.07 -0.20 -0.04 2.40 2.18 3nfeB1 GLN 127 HG3 0.29 0.01 0.01 -0.04 2.39 2.65 3nfeB1 GLN 127 HE21 0.09 0.00 -0.04 -0.04 6.97 6.98 3nfeB1 GLN 127 HE22 0.13 -0.03 -0.06 -0.04 7.69 7.69 3nfeB1 GLY 128 H -0.07 0.75 -0.03 -0.55 8.43 8.54 3nfeB1 GLY 128 HA2 0.04 0.05 0.43 -0.51 4.01 4.02 3nfeB1 GLY 128 HA3 0.02 0.05 0.29 -0.51 4.01 3.85 3nfeB1 ALA 129 H 0.05 0.38 -0.35 -0.55 8.40 7.93 3nfeB1 ALA 129 HA 0.21 0.01 0.41 -0.75 4.34 4.22 3nfeB1 ALA 129 HB3 0.13 0.02 0.13 -0.04 1.41 1.65 3nfeB1 PHE 130 H 0.24 0.64 -0.15 -0.55 8.34 8.51 3nfeB1 PHE 130 HA 0.19 0.00 0.36 -0.75 4.62 4.42 3nfeB1 PHE 130 HB2 0.17 0.10 0.12 -0.04 3.15 3.49 3nfeB1 PHE 130 HB3 0.24 0.03 0.13 -0.04 3.06 3.41 3nfeB1 PHE 130 HD2 0.17 -0.00 -0.05 -0.04 7.28 7.36 3nfeB1 PHE 130 HE2 -0.04 -0.00 -0.12 -0.04 7.38 7.18 3nfeB1 PHE 130 HZ -0.03 0.01 -0.09 -0.04 7.32 7.17 3nfeB1 GLN 131 H 0.21 0.70 -0.15 -0.55 8.47 8.68 3nfeB1 GLN 131 HA 0.01 0.00 0.43 -0.75 4.36 4.04 3nfeB1 GLN 131 HB2 0.09 0.10 0.12 -0.04 2.15 2.43 3nfeB1 GLN 131 HB3 0.06 -0.06 -0.01 -0.04 2.02 1.97 3nfeB1 GLN 131 HG2 0.16 -0.05 0.00 -0.04 2.40 2.47 3nfeB1 GLN 131 HG3 0.23 0.14 0.08 -0.04 2.39 2.80 3nfeB1 GLN 131 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.92 3nfeB1 GLN 131 HE22 0.06 0.01 -0.04 -0.04 7.69 7.68 3nfeB1 LYS 132 H 0.14 0.53 -0.31 -0.55 8.42 8.23 3nfeB1 LYS 132 HA 0.04 -0.02 0.42 -0.75 4.32 4.01 3nfeB1 LYS 132 HB2 0.10 0.19 0.19 -0.04 1.87 2.31 3nfeB1 LYS 132 HB3 0.32 0.08 0.18 -0.04 1.79 2.33 3nfeB1 LYS 132 HG2 -0.18 -0.01 -0.05 -0.04 1.46 1.19 3nfeB1 LYS 132 HG3 -0.08 -0.04 0.05 -0.04 1.46 1.34 3nfeB1 LYS 132 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.58 3nfeB1 LYS 132 HD3 0.06 -0.03 0.02 -0.04 1.68 1.69 3nfeB1 LYS 132 HE2 -0.46 -0.01 0.01 -0.04 2.99 2.49 3nfeB1 LYS 132 HE3 -0.28 -0.06 0.03 -0.04 2.99 2.64 3nfeB1 PHE 133 H 0.41 0.57 -0.08 -0.55 8.34 8.68 3nfeB1 PHE 133 HA 0.55 0.03 0.46 -0.75 4.62 4.91 3nfeB1 PHE 133 HB2 0.07 -0.02 0.10 -0.04 3.15 3.26 3nfeB1 PHE 133 HB3 -0.00 0.16 0.19 -0.04 3.06 3.36 3nfeB1 PHE 133 HD2 -0.17 0.04 -0.06 -0.04 7.28 7.05 3nfeB1 PHE 133 HE2 0.07 -0.02 -0.21 -0.04 7.38 7.18 3nfeB1 PHE 133 HZ 0.16 0.13 0.06 -0.04 7.32 7.63 3nfeB1 LEU 134 H -0.03 0.52 -0.14 -0.55 8.37 8.18 3nfeB1 LEU 134 HA -0.37 -0.01 0.32 -0.75 4.35 3.55 3nfeB1 LEU 134 HB2 -0.17 0.09 0.15 -0.04 1.64 1.67 3nfeB1 LEU 134 HB3 -0.13 -0.05 0.00 -0.04 1.64 1.43 3nfeB1 LEU 134 HG -0.53 0.08 0.04 -0.04 1.64 1.18 3nfeB1 LEU 134 HD13 -0.17 -0.02 -0.02 -0.04 0.93 0.69 3nfeB1 LEU 134 HD23 -0.04 -0.01 -0.01 -0.04 0.89 0.78 3nfeB1 ALA 135 H -0.05 0.68 -0.17 -0.55 8.40 8.31 3nfeB1 ALA 135 HA -0.08 -0.02 0.48 -0.75 4.34 3.97 3nfeB1 ALA 135 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 3nfeB1 ALA 136 H -0.07 0.50 -0.26 -0.55 8.40 8.03 3nfeB1 ALA 136 HA -0.07 0.02 0.44 -0.75 4.34 3.97 3nfeB1 ALA 136 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 3nfeB1 VAL 137 H -0.36 0.50 -0.09 -0.55 8.24 7.74 3nfeB1 VAL 137 HA -0.41 0.03 0.39 -0.75 4.13 3.38 3nfeB1 VAL 137 HB -0.45 0.12 0.11 -0.04 2.12 1.87 3nfeB1 VAL 137 HG13 -0.82 -0.02 -0.12 -0.04 0.97 -0.02 3nfeB1 VAL 137 HG23 -0.71 0.04 -0.00 -0.04 0.95 0.24 3nfeB1 VAL 138 H -0.23 0.55 -0.23 -0.55 8.24 7.78 3nfeB1 VAL 138 HA -0.32 0.01 0.37 -0.75 4.13 3.44 3nfeB1 VAL 138 HB -0.10 0.08 0.13 -0.04 2.12 2.19 3nfeB1 VAL 138 HG13 0.01 -0.03 -0.21 -0.04 0.97 0.71 3nfeB1 VAL 138 HG23 -0.08 0.02 -0.11 -0.04 0.95 0.74 3nfeB1 SER 139 H -0.12 0.61 -0.16 -0.55 8.46 8.25 3nfeB1 SER 139 HA -0.06 0.00 0.38 -0.75 4.49 4.06 3nfeB1 SER 139 HB2 -0.06 0.09 0.14 -0.04 3.95 4.08 3nfeB1 SER 139 HB3 -0.06 0.07 0.06 -0.04 3.93 3.96 3nfeB1 ALA 140 H -0.14 0.38 -0.40 -0.55 8.40 7.70 3nfeB1 ALA 140 HA -0.03 0.00 0.37 -0.75 4.34 3.94 3nfeB1 ALA 140 HB3 -0.07 0.04 0.02 -0.04 1.41 1.35 3nfeB1 LEU 141 H -0.33 0.49 -0.15 -0.55 8.37 7.85 3nfeB1 LEU 141 HA -0.13 0.03 0.50 -0.75 4.35 4.00 3nfeB1 LEU 141 HB2 -0.96 0.07 0.11 -0.04 1.64 0.82 3nfeB1 LEU 141 HB3 -1.00 -0.06 0.02 -0.04 1.64 0.57 3nfeB1 LEU 141 HG -0.69 0.17 0.05 -0.04 1.64 1.13 3nfeB1 LEU 141 HD13 -0.92 -0.02 -0.06 -0.04 0.93 -0.11 3nfeB1 LEU 141 HD23 -0.24 -0.01 -0.06 -0.04 0.89 0.55 3nfeB1 GLY 142 H -0.05 0.46 -0.30 -0.55 8.43 7.99 3nfeB1 GLY 142 HA2 0.12 0.09 0.67 -0.51 4.01 4.38 3nfeB1 GLY 142 HA3 -0.02 -0.02 0.34 -0.51 4.01 3.80 3nfeB1 LYS 143 H 0.06 0.28 -0.61 -0.55 8.42 7.60 3nfeB1 LYS 143 HA 0.02 0.08 0.49 -0.75 4.32 4.15 3nfeB1 LYS 143 HB2 0.01 0.13 0.17 -0.04 1.87 2.13 3nfeB1 LYS 143 HB3 0.02 -0.00 0.03 -0.04 1.79 1.79 3nfeB1 LYS 143 HG2 -0.00 -0.03 0.05 -0.04 1.46 1.44 3nfeB1 LYS 143 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 3nfeB1 LYS 143 HD2 0.02 0.08 0.00 -0.04 1.69 1.75 3nfeB1 LYS 143 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.56 3nfeB1 LYS 143 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3nfeB1 LYS 143 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 3nfeB1 GLN 144 H 0.08 0.20 -0.14 -0.55 8.47 8.06 3nfeB1 GLN 144 HA -0.17 0.18 0.59 -0.75 4.36 4.20 3nfeB1 GLN 144 HB2 -0.05 0.03 -0.22 -0.04 2.15 1.87 3nfeB1 GLN 144 HB3 -0.09 -0.05 0.10 -0.04 2.02 1.94 3nfeB1 GLN 144 HG2 0.00 -0.01 -0.02 -0.04 2.40 2.33 3nfeB1 GLN 144 HG3 -0.01 0.12 0.08 -0.04 2.39 2.53 3nfeB1 GLN 144 HE21 0.02 -0.02 -0.01 -0.04 6.97 6.92 3nfeB1 GLN 144 HE22 -0.01 -0.03 0.03 -0.04 7.69 7.64 3nfeB1 TYR 145 H 0.16 0.21 -0.70 -0.55 8.29 7.42 3nfeB1 TYR 145 HA -0.03 0.04 0.68 -0.75 4.56 4.50 3nfeB1 TYR 145 HB2 -0.02 0.20 0.05 -0.04 3.06 3.25 3nfeB1 TYR 145 HB3 0.01 -0.05 -0.06 -0.04 2.98 2.84 3nfeB1 TYR 145 HD2 0.03 -0.08 -0.06 -0.04 7.15 7.00 3nfeB1 TYR 145 HE2 0.11 0.18 0.04 -0.04 6.85 7.14 3nfeB1 HIS 146 H 0.20 0.10 0.05 -0.55 8.41 8.22 3nfeB1 HIS 146 HA 0.08 0.08 -0.03 -0.75 4.63 4.01 3nfeB1 HIS 146 HB2 0.04 -0.06 0.08 -0.04 3.26 3.28 3nfeB1 HIS 146 HB3 0.05 0.18 0.27 -0.04 3.20 3.66 3nfeB1 HIS 146 HD2 0.01 -0.03 -0.08 -0.04 6.97 6.83 3nfeB1 HIS 146 HE1 0.02 -0.04 -0.06 -0.04 7.75 7.63