============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 6 0.840 5.616 12.847 28.083 -99.200 -91.000 PHE 9 1.000 -1.216 17.529 19.257 -99.200 -91.000 TYR 24 0.840 8.713 13.049 3.783 -99.200 -91.000 PHE 35 1.000 23.611 17.412 2.076 -99.200 -91.000 TYR 42 0.840 29.500 26.224 11.093 -99.200 -91.000 PHE 48 1.000 23.617 23.785 15.825 -99.200 -91.000 TRP 79 1.040 15.209 28.862 32.103 -99.200 -91.000 TRP6 79 1.020 14.241 27.989 30.139 -99.200 -91.000 TRP 90 1.040 19.314 16.453 6.128 -99.200 -91.000 TRP6 90 1.020 21.363 15.302 5.974 -99.200 -91.000 HIS 95 0.900 17.135 9.051 15.403 -99.200 -91.000 HIS 96 0.900 14.520 12.035 13.875 -99.200 -91.000 HIS 102 0.900 14.089 15.887 13.297 -99.200 -91.000 TYR 103 0.840 13.970 10.893 7.897 -99.200 -91.000 TYR 120 0.840 14.355 19.227 28.412 -99.200 -91.000 PHE 132 1.000 11.429 26.319 15.736 -99.200 -91.000 TRP 134 1.040 2.643 20.291 15.074 -99.200 -91.000 TRP6 134 1.020 3.634 18.238 15.658 -99.200 -91.000 TYR 136 0.840 4.653 15.148 19.850 -99.200 -91.000 TYR 137 0.840 7.557 18.343 27.397 -99.200 -91.000 HIS 142 0.900 13.306 14.444 21.591 -99.200 -91.000 HIS 144 0.900 9.578 17.107 15.564 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1fB1 LEU 44 HA -0.02 -0.06 0.15 -0.75 4.35 3.67 3n1fB1 LEU 44 HB2 -0.04 -0.02 -0.07 -0.04 1.64 1.46 3n1fB1 LEU 44 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 3n1fB1 LEU 44 HG -0.05 0.01 -0.00 -0.04 1.64 1.56 3n1fB1 LEU 44 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 3n1fB1 LEU 44 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 3n1fB1 VAL 45 H 0.00 0.12 0.04 -0.55 8.24 7.85 3n1fB1 VAL 45 HA 0.02 0.20 0.78 -0.75 4.13 4.37 3n1fB1 VAL 45 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 3n1fB1 VAL 45 HG13 0.01 0.04 -0.13 -0.04 0.97 0.85 3n1fB1 VAL 45 HG23 0.00 -0.01 -0.06 -0.04 0.95 0.84 3n1fB1 PRO 46 HA 0.05 0.05 0.06 -0.51 4.44 4.09 3n1fB1 PRO 46 HB2 0.10 0.08 -0.19 -0.04 2.28 2.24 3n1fB1 PRO 46 HB3 0.09 -0.06 -0.17 -0.04 2.02 1.84 3n1fB1 PRO 46 HG2 0.06 0.00 -0.03 -0.04 2.03 2.01 3n1fB1 PRO 46 HG3 0.06 0.03 0.02 -0.04 2.03 2.10 3n1fB1 PRO 46 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 3n1fB1 PRO 46 HD3 0.04 0.27 0.15 -0.04 3.65 4.07 3n1fB1 LEU 47 H 0.06 0.32 0.19 -0.55 8.37 8.39 3n1fB1 LEU 47 HA 0.05 0.10 0.68 -0.75 4.35 4.42 3n1fB1 LEU 47 HB2 0.08 -0.03 0.11 -0.04 1.64 1.76 3n1fB1 LEU 47 HB3 0.18 0.09 -0.09 -0.04 1.64 1.77 3n1fB1 LEU 47 HG 0.01 0.01 -0.06 -0.04 1.64 1.56 3n1fB1 LEU 47 HD13 0.01 0.00 -0.17 -0.04 0.93 0.73 3n1fB1 LEU 47 HD23 -0.00 -0.00 -0.26 -0.04 0.89 0.59 3n1fB1 ALA 48 H 0.06 0.12 0.11 -0.55 8.40 8.14 3n1fB1 ALA 48 HA 0.12 0.10 0.68 -0.75 4.34 4.49 3n1fB1 ALA 48 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 3n1fB1 TYR 49 H -0.03 0.10 0.12 -0.55 8.29 7.93 3n1fB1 TYR 49 HA -1.37 0.05 0.46 -0.75 4.56 2.94 3n1fB1 TYR 49 HB2 -0.51 -0.01 0.11 -0.04 3.06 2.61 3n1fB1 TYR 49 HB3 -0.24 -0.01 0.13 -0.04 2.98 2.81 3n1fB1 TYR 49 HD2 -0.44 0.02 -0.11 -0.04 7.15 6.58 3n1fB1 TYR 49 HE2 -0.13 -0.08 -0.10 -0.04 6.85 6.50 3n1fB1 LYS 50 H -0.51 0.49 0.28 -0.55 8.42 8.12 3n1fB1 LYS 50 HA -0.21 0.09 0.25 -0.75 4.32 3.71 3n1fB1 LYS 50 HB2 -0.40 0.17 -0.17 -0.04 1.87 1.44 3n1fB1 LYS 50 HB3 -0.08 -0.05 0.13 -0.04 1.79 1.74 3n1fB1 LYS 50 HG2 -1.78 -0.07 -0.14 -0.04 1.46 -0.57 3n1fB1 LYS 50 HG3 -0.53 -0.03 -0.06 -0.04 1.46 0.80 3n1fB1 LYS 50 HD2 0.01 -0.06 0.04 -0.04 1.69 1.64 3n1fB1 LYS 50 HD3 -0.35 0.10 0.06 -0.04 1.68 1.45 3n1fB1 LYS 50 HE2 -0.22 -0.04 0.06 -0.04 2.99 2.74 3n1fB1 LYS 50 HE3 -0.09 -0.06 0.02 -0.04 2.99 2.82 3n1fB1 GLN 51 H -0.04 0.51 -0.47 -0.55 8.47 7.92 3n1fB1 GLN 51 HA -0.14 0.06 0.63 -0.75 4.36 4.15 3n1fB1 GLN 51 HB2 -0.04 -0.04 0.06 -0.04 2.15 2.09 3n1fB1 GLN 51 HB3 0.03 -0.02 0.07 -0.04 2.02 2.07 3n1fB1 GLN 51 HG2 -0.14 0.07 -0.19 -0.04 2.40 2.10 3n1fB1 GLN 51 HG3 -0.22 0.01 0.09 -0.04 2.39 2.23 3n1fB1 GLN 51 HE21 -0.04 0.03 -0.02 -0.04 6.97 6.90 3n1fB1 GLN 51 HE22 -0.10 0.07 -0.05 -0.04 7.69 7.57 3n1fB1 PHE 52 H -0.70 0.22 0.23 -0.55 8.34 7.54 3n1fB1 PHE 52 HA -0.28 0.31 0.97 -0.75 4.62 4.87 3n1fB1 PHE 52 HB2 -0.69 0.08 0.04 -0.04 3.15 2.54 3n1fB1 PHE 52 HB3 -0.51 -0.08 0.01 -0.04 3.06 2.43 3n1fB1 PHE 52 HD2 0.06 0.21 -0.09 -0.04 7.28 7.42 3n1fB1 PHE 52 HE2 0.05 -0.02 -0.11 -0.04 7.38 7.25 3n1fB1 PHE 52 HZ 0.03 -0.02 -0.06 -0.04 7.32 7.23 3n1fB1 SER 53 H -0.34 0.64 0.35 -0.55 8.46 8.56 3n1fB1 SER 53 HA 0.00 -0.05 0.62 -0.75 4.49 4.31 3n1fB1 SER 53 HB2 -0.06 0.00 -0.22 -0.04 3.95 3.63 3n1fB1 SER 53 HB3 -0.06 -0.01 0.03 -0.04 3.93 3.85 3n1fB1 PRO 54 HA 0.08 0.06 0.35 -0.51 4.44 4.43 3n1fB1 PRO 54 HB2 0.15 -0.05 -0.06 -0.04 2.28 2.29 3n1fB1 PRO 54 HB3 0.11 0.07 0.11 -0.04 2.02 2.27 3n1fB1 PRO 54 HG2 0.33 -0.12 -0.06 -0.04 2.03 2.14 3n1fB1 PRO 54 HG3 0.18 0.28 0.12 -0.04 2.03 2.58 3n1fB1 PRO 54 HD2 0.38 0.16 0.59 -0.04 3.68 4.77 3n1fB1 PRO 54 HD3 0.16 0.15 0.18 -0.04 3.65 4.09 3n1fB1 ASN 55 H 0.10 0.14 0.06 -0.55 8.53 8.30 3n1fB1 ASN 55 HA 0.18 0.18 0.33 -0.75 4.76 4.69 3n1fB1 ASN 55 HB2 -0.03 0.03 0.16 -0.04 2.88 3.00 3n1fB1 ASN 55 HB3 0.06 -0.02 0.21 -0.04 2.79 3.00 3n1fB1 ASN 55 HD21 0.03 -0.02 0.05 -0.04 7.03 7.05 3n1fB1 ASN 55 HD22 0.03 -0.01 0.09 -0.04 7.74 7.81 3n1fB1 VAL 56 H 0.51 0.72 -0.08 -0.55 8.24 8.84 3n1fB1 VAL 56 HA 0.18 0.11 0.49 -0.75 4.13 4.17 3n1fB1 VAL 56 HB 0.06 -0.05 0.05 -0.04 2.12 2.15 3n1fB1 VAL 56 HG13 0.10 -0.03 -0.26 -0.04 0.97 0.75 3n1fB1 VAL 56 HG23 0.16 0.01 -0.38 -0.04 0.95 0.70 3n1fB1 PRO 57 HA -0.31 0.09 0.45 -0.51 4.44 4.16 3n1fB1 PRO 57 HB2 -0.20 -0.08 -0.06 -0.04 2.28 1.90 3n1fB1 PRO 57 HB3 -0.23 0.04 0.06 -0.04 2.02 1.85 3n1fB1 PRO 57 HG2 -0.07 0.05 0.03 -0.04 2.03 1.99 3n1fB1 PRO 57 HG3 -0.08 0.09 0.03 -0.04 2.03 2.02 3n1fB1 PRO 57 HD2 -0.03 0.04 0.13 -0.04 3.68 3.79 3n1fB1 PRO 57 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 3n1fB1 GLU 58 H -1.15 0.13 0.13 -0.55 8.60 7.16 3n1fB1 GLU 58 HA -2.19 0.15 0.34 -0.75 4.29 1.84 3n1fB1 GLU 58 HB2 -2.90 0.04 0.07 -0.04 2.09 -0.73 3n1fB1 GLU 58 HB3 -0.88 -0.07 0.02 -0.04 1.99 1.02 3n1fB1 GLU 58 HG2 -0.38 0.06 -0.36 -0.04 2.34 1.61 3n1fB1 GLU 58 HG3 -0.53 0.04 -0.05 -0.04 2.34 1.76 3n1fB1 LYS 59 H -0.40 0.05 -0.34 -0.55 8.42 7.18 3n1fB1 LYS 59 HA -0.17 0.41 0.42 -0.75 4.32 4.23 3n1fB1 LYS 59 HB2 -0.17 -0.06 -0.01 -0.04 1.87 1.59 3n1fB1 LYS 59 HB3 -0.08 -0.08 -0.03 -0.04 1.79 1.56 3n1fB1 LYS 59 HG2 -0.06 0.23 -0.12 -0.04 1.46 1.47 3n1fB1 LYS 59 HG3 -0.23 -0.13 -0.20 -0.04 1.46 0.86 3n1fB1 LYS 59 HD2 -0.13 -0.02 -0.01 -0.04 1.69 1.48 3n1fB1 LYS 59 HD3 -0.01 -0.10 0.03 -0.04 1.68 1.56 3n1fB1 LYS 59 HE2 -0.10 0.14 0.06 -0.04 2.99 3.05 3n1fB1 LYS 59 HE3 -0.19 -0.10 -0.04 -0.04 2.99 2.63 3n1fB1 THR 60 H -0.19 0.42 -0.63 -0.55 8.28 7.33 3n1fB1 THR 60 HA -0.06 0.19 0.79 -0.75 4.39 4.56 3n1fB1 THR 60 HB -0.03 -0.07 0.10 -0.04 4.32 4.28 3n1fB1 THR 60 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.96 3n1fB1 LEU 61 H -0.01 0.16 0.11 -0.55 8.37 8.07 3n1fB1 LEU 61 HA -0.00 0.09 0.16 -0.75 4.35 3.84 3n1fB1 LEU 61 HB2 0.00 -0.04 0.11 -0.04 1.64 1.68 3n1fB1 LEU 61 HB3 0.01 0.09 0.02 -0.04 1.64 1.71 3n1fB1 LEU 61 HG -0.01 -0.07 0.08 -0.04 1.64 1.61 3n1fB1 LEU 61 HD13 0.00 0.01 0.02 -0.04 0.93 0.93 3n1fB1 LEU 61 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 3n1fB1 GLY 62 H 0.02 -0.03 -0.22 -0.55 8.43 7.64 3n1fB1 GLY 62 HA2 0.04 0.12 0.53 -0.51 4.01 4.19 3n1fB1 GLY 62 HA3 0.05 -0.05 0.25 -0.51 4.01 3.75 3n1fB1 ALA 63 H 0.02 0.23 -0.60 -0.55 8.40 7.51 3n1fB1 ALA 63 HA 0.16 0.39 0.94 -0.75 4.34 5.08 3n1fB1 ALA 63 HB3 0.05 -0.04 0.04 -0.04 1.41 1.42 3n1fB1 SER 64 H -0.08 0.59 0.24 -0.55 8.46 8.67 3n1fB1 SER 64 HA 0.06 0.02 0.32 -0.75 4.49 4.14 3n1fB1 SER 64 HB2 -0.05 0.07 -0.05 -0.04 3.95 3.89 3n1fB1 SER 64 HB3 0.04 0.09 -0.21 -0.04 3.93 3.80 3n1fB1 GLY 65 H -0.05 0.27 -0.23 -0.55 8.43 7.88 3n1fB1 GLY 65 HA2 -0.03 -0.08 -0.19 -0.51 4.01 3.21 3n1fB1 GLY 65 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 3n1fB1 ARG 66 H -0.01 0.04 0.05 -0.55 8.46 7.99 3n1fB1 ARG 66 HA -0.00 0.02 0.21 -0.75 4.34 3.82 3n1fB1 ARG 66 HB2 0.03 0.01 0.09 -0.04 1.90 1.99 3n1fB1 ARG 66 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 3n1fB1 ARG 66 HG2 0.00 -0.07 0.01 -0.04 1.67 1.57 3n1fB1 ARG 66 HG3 0.01 0.10 -0.39 -0.04 1.67 1.34 3n1fB1 ARG 66 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3n1fB1 ARG 66 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 3n1fB1 TYR 67 H 0.13 0.05 0.14 -0.55 8.29 8.07 3n1fB1 TYR 67 HA -0.00 0.04 0.56 -0.75 4.56 4.40 3n1fB1 TYR 67 HB2 -0.02 0.08 0.11 -0.04 3.06 3.18 3n1fB1 TYR 67 HB3 -0.01 -0.00 0.10 -0.04 2.98 3.03 3n1fB1 TYR 67 HD2 0.02 0.05 -0.21 -0.04 7.15 6.97 3n1fB1 TYR 67 HE2 0.11 0.10 -0.16 -0.04 6.85 6.86 3n1fB1 GLU 68 H -0.28 0.12 0.13 -0.55 8.60 8.02 3n1fB1 GLU 68 HA -0.11 0.18 0.73 -0.75 4.29 4.34 3n1fB1 GLU 68 HB2 -0.10 0.00 0.06 -0.04 2.09 2.01 3n1fB1 GLU 68 HB3 -0.08 -0.01 0.11 -0.04 1.99 1.98 3n1fB1 GLU 68 HG2 -0.04 -0.00 -0.08 -0.04 2.34 2.18 3n1fB1 GLU 68 HG3 -0.04 0.19 -0.23 -0.04 2.34 2.23 3n1fB1 GLY 69 H -1.34 -0.07 -0.13 -0.55 8.43 6.34 3n1fB1 GLY 69 HA2 -0.45 -0.05 0.25 -0.51 4.01 3.25 3n1fB1 GLY 69 HA3 -0.19 0.26 0.73 -0.51 4.01 4.29 3n1fB1 LYS 70 H 0.11 0.09 0.08 -0.55 8.42 8.15 3n1fB1 LYS 70 HA 0.24 0.02 0.33 -0.75 4.32 4.16 3n1fB1 LYS 70 HB2 0.21 -0.00 0.11 -0.04 1.87 2.15 3n1fB1 LYS 70 HB3 0.08 -0.03 0.08 -0.04 1.79 1.89 3n1fB1 LYS 70 HG2 0.10 0.02 -0.41 -0.04 1.46 1.12 3n1fB1 LYS 70 HG3 -0.06 0.00 0.02 -0.04 1.46 1.38 3n1fB1 LYS 70 HD2 -0.03 -0.04 -0.08 -0.04 1.69 1.50 3n1fB1 LYS 70 HD3 -0.16 0.01 -0.06 -0.04 1.68 1.43 3n1fB1 LYS 70 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.92 3n1fB1 LYS 70 HE3 -0.13 0.01 -0.00 -0.04 2.99 2.83 3n1fB1 ILE 71 H 0.31 0.69 0.28 -0.55 8.25 8.98 3n1fB1 ILE 71 HA 0.17 0.02 0.82 -0.75 4.18 4.43 3n1fB1 ILE 71 HB 0.49 0.12 0.19 -0.04 1.89 2.65 3n1fB1 ILE 71 HG12 0.09 -0.06 -0.08 -0.04 1.49 1.40 3n1fB1 ILE 71 HG13 0.14 0.06 -0.02 -0.04 1.21 1.36 3n1fB1 ILE 71 HG23 0.19 -0.03 -0.31 -0.04 0.93 0.75 3n1fB1 ILE 71 HD13 0.07 0.01 -0.08 -0.04 0.88 0.85 3n1fB1 ALA 72 H 0.14 0.12 0.06 -0.55 8.40 8.17 3n1fB1 ALA 72 HA 0.26 0.18 0.73 -0.75 4.34 4.75 3n1fB1 ALA 72 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 3n1fB1 ARG 73 H 0.05 0.17 0.15 -0.55 8.46 8.28 3n1fB1 ARG 73 HA -1.81 0.13 0.34 -0.75 4.34 2.24 3n1fB1 ARG 73 HB2 -0.11 0.00 0.12 -0.04 1.90 1.87 3n1fB1 ARG 73 HB3 -0.16 -0.03 0.10 -0.04 1.80 1.66 3n1fB1 ARG 73 HG2 -0.32 0.03 -0.17 -0.04 1.67 1.16 3n1fB1 ARG 73 HG3 -0.89 0.05 0.03 -0.04 1.67 0.82 3n1fB1 ARG 73 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.09 3n1fB1 ARG 73 HD3 -0.06 0.04 -0.03 -0.04 3.22 3.13 3n1fB1 SER 74 H -0.10 -0.01 -0.27 -0.55 8.46 7.54 3n1fB1 SER 74 HA -0.08 0.14 0.37 -0.75 4.49 4.17 3n1fB1 SER 74 HB2 -0.02 0.03 0.11 -0.04 3.95 4.03 3n1fB1 SER 74 HB3 -0.04 0.00 0.06 -0.04 3.93 3.91 3n1fB1 SER 75 H -0.03 0.45 -0.59 -0.55 8.46 7.74 3n1fB1 SER 75 HA 0.02 0.13 0.35 -0.75 4.49 4.24 3n1fB1 SER 75 HB2 0.05 -0.05 0.13 -0.04 3.95 4.03 3n1fB1 SER 75 HB3 0.04 -0.06 0.03 -0.04 3.93 3.91 3n1fB1 GLU 76 H 0.03 0.16 0.18 -0.55 8.60 8.42 3n1fB1 GLU 76 HA 0.03 0.16 0.51 -0.75 4.29 4.23 3n1fB1 GLU 76 HB2 0.01 -0.03 0.11 -0.04 2.09 2.15 3n1fB1 GLU 76 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 3n1fB1 GLU 76 HG2 0.02 -0.04 0.14 -0.04 2.34 2.41 3n1fB1 GLU 76 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 3n1fB1 ARG 77 H 0.04 0.07 -0.08 -0.55 8.46 7.94 3n1fB1 ARG 77 HA -0.00 0.10 0.36 -0.75 4.34 4.05 3n1fB1 ARG 77 HB2 0.05 -0.04 0.06 -0.04 1.90 1.93 3n1fB1 ARG 77 HB3 0.02 0.06 -0.00 -0.04 1.80 1.84 3n1fB1 ARG 77 HG2 0.00 0.03 0.02 -0.04 1.67 1.69 3n1fB1 ARG 77 HG3 0.01 -0.07 0.02 -0.04 1.67 1.59 3n1fB1 ARG 77 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 3n1fB1 ARG 77 HD3 0.02 -0.02 0.00 -0.04 3.22 3.19 3n1fB1 PHE 78 H 0.14 0.10 -0.55 -0.55 8.34 7.48 3n1fB1 PHE 78 HA -0.22 0.02 0.32 -0.75 4.62 3.99 3n1fB1 PHE 78 HB2 -0.10 0.09 -0.04 -0.04 3.15 3.06 3n1fB1 PHE 78 HB3 -0.10 0.29 0.05 -0.04 3.06 3.26 3n1fB1 PHE 78 HD2 -0.47 0.03 -0.18 -0.04 7.28 6.63 3n1fB1 PHE 78 HE2 -1.11 -0.03 -0.07 -0.04 7.38 6.12 3n1fB1 PHE 78 HZ -0.30 -0.03 -0.06 -0.04 7.32 6.90 3n1fB1 LYS 79 H 0.03 0.31 -0.30 -0.55 8.42 7.91 3n1fB1 LYS 79 HA -0.14 0.06 0.33 -0.75 4.32 3.82 3n1fB1 LYS 79 HB2 -0.02 0.17 0.13 -0.04 1.87 2.12 3n1fB1 LYS 79 HB3 -0.04 -0.05 0.06 -0.04 1.79 1.73 3n1fB1 LYS 79 HG2 0.03 -0.02 0.04 -0.04 1.46 1.46 3n1fB1 LYS 79 HG3 0.08 0.07 0.07 -0.04 1.46 1.64 3n1fB1 LYS 79 HD2 0.02 -0.03 0.09 -0.04 1.69 1.72 3n1fB1 LYS 79 HD3 0.01 -0.03 0.03 -0.04 1.68 1.64 3n1fB1 LYS 79 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 3n1fB1 LYS 79 HE3 0.05 0.08 -0.08 -0.04 2.99 2.99 3n1fB1 GLU 80 H -0.12 0.26 -0.59 -0.55 8.60 7.60 3n1fB1 GLU 80 HA -0.10 0.08 0.54 -0.75 4.29 4.06 3n1fB1 GLU 80 HB2 -0.07 0.18 0.10 -0.04 2.09 2.25 3n1fB1 GLU 80 HB3 -0.07 -0.10 0.08 -0.04 1.99 1.87 3n1fB1 GLU 80 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 3n1fB1 GLU 80 HG3 -0.05 0.00 -0.08 -0.04 2.34 2.17 3n1fB1 LEU 81 H -0.36 0.43 -0.25 -0.55 8.37 7.64 3n1fB1 LEU 81 HA -0.19 0.03 0.72 -0.75 4.35 4.15 3n1fB1 LEU 81 HB2 -0.76 0.13 0.09 -0.04 1.64 1.06 3n1fB1 LEU 81 HB3 -0.38 -0.09 -0.09 -0.04 1.64 1.04 3n1fB1 LEU 81 HG -0.28 0.06 -0.05 -0.04 1.64 1.33 3n1fB1 LEU 81 HD13 -0.51 -0.02 -0.18 -0.04 0.93 0.18 3n1fB1 LEU 81 HD23 -0.09 0.00 -0.19 -0.04 0.89 0.57 3n1fB1 THR 82 H -0.14 0.23 0.24 -0.55 8.28 8.06 3n1fB1 THR 82 HA -0.17 0.22 0.84 -0.75 4.39 4.52 3n1fB1 THR 82 HB -0.06 0.04 0.07 -0.04 4.32 4.33 3n1fB1 THR 82 HG23 -0.09 0.01 -0.18 -0.04 1.22 0.92 3n1fB1 PRO 83 HA -0.21 0.14 0.14 -0.51 4.44 4.01 3n1fB1 PRO 83 HB2 -0.51 0.02 -0.19 -0.04 2.28 1.55 3n1fB1 PRO 83 HB3 -0.25 0.00 -0.06 -0.04 2.02 1.66 3n1fB1 PRO 83 HG2 0.17 0.01 0.05 -0.04 2.03 2.21 3n1fB1 PRO 83 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 3n1fB1 PRO 83 HD2 -0.03 0.09 0.19 -0.04 3.68 3.89 3n1fB1 PRO 83 HD3 -0.11 0.19 0.14 -0.04 3.65 3.83 3n1fB1 ASN 84 H -0.26 0.71 0.32 -0.55 8.53 8.76 3n1fB1 ASN 84 HA -0.04 0.06 0.83 -0.75 4.76 4.86 3n1fB1 ASN 84 HB2 0.01 0.09 0.16 -0.04 2.88 3.09 3n1fB1 ASN 84 HB3 -0.05 -0.01 0.24 -0.04 2.79 2.93 3n1fB1 ASN 84 HD21 0.13 0.00 -0.03 -0.04 7.03 7.10 3n1fB1 ASN 84 HD22 0.14 0.03 -0.01 -0.04 7.74 7.86 3n1fB1 TYR 85 H 0.09 0.20 0.08 -0.55 8.29 8.11 3n1fB1 TYR 85 HA -0.03 0.20 0.73 -0.75 4.56 4.70 3n1fB1 TYR 85 HB2 -0.02 0.03 0.05 -0.04 3.06 3.08 3n1fB1 TYR 85 HB3 0.00 -0.01 0.15 -0.04 2.98 3.09 3n1fB1 TYR 85 HD2 -0.03 0.06 -0.06 -0.04 7.15 7.07 3n1fB1 TYR 85 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 3n1fB1 ASN 86 H 0.15 0.06 -0.29 -0.55 8.53 7.91 3n1fB1 ASN 86 HA 0.11 0.10 0.40 -0.75 4.76 4.62 3n1fB1 ASN 86 HB2 0.11 0.01 0.07 -0.04 2.88 3.03 3n1fB1 ASN 86 HB3 0.18 0.02 0.06 -0.04 2.79 3.00 3n1fB1 ASN 86 HD21 0.05 0.06 -0.01 -0.04 7.03 7.10 3n1fB1 ASN 86 HD22 0.08 0.02 -0.03 -0.04 7.74 7.76 3n1fB1 PRO 87 HA 0.11 0.15 0.43 -0.51 4.44 4.62 3n1fB1 PRO 87 HB2 0.06 0.02 -0.05 -0.04 2.28 2.26 3n1fB1 PRO 87 HB3 0.07 0.03 0.12 -0.04 2.02 2.19 3n1fB1 PRO 87 HG2 0.05 0.01 0.08 -0.04 2.03 2.13 3n1fB1 PRO 87 HG3 0.06 0.07 0.12 -0.04 2.03 2.24 3n1fB1 PRO 87 HD2 0.07 0.02 0.22 -0.04 3.68 3.95 3n1fB1 PRO 87 HD3 0.09 0.25 0.29 -0.04 3.65 4.24 3n1fB1 ASP 88 H 0.07 0.04 -0.33 -0.55 8.40 7.63 3n1fB1 ASP 88 HA 0.04 0.09 0.44 -0.75 4.63 4.45 3n1fB1 ASP 88 HB2 0.05 -0.02 -0.05 -0.04 2.71 2.64 3n1fB1 ASP 88 HB3 0.04 0.02 0.06 -0.04 2.70 2.77 3n1fB1 ILE 89 H 0.07 0.43 -0.52 -0.55 8.25 7.68 3n1fB1 ILE 89 HA -0.08 0.23 0.88 -0.75 4.18 4.45 3n1fB1 ILE 89 HB -0.01 0.06 -0.06 -0.04 1.89 1.84 3n1fB1 ILE 89 HG12 -0.04 0.03 -0.19 -0.04 1.49 1.25 3n1fB1 ILE 89 HG13 0.03 -0.17 -0.44 -0.04 1.21 0.59 3n1fB1 ILE 89 HG23 -0.67 -0.01 -0.31 -0.04 0.93 -0.10 3n1fB1 ILE 89 HD13 0.08 -0.01 -0.18 -0.04 0.88 0.73 3n1fB1 ILE 90 H -0.15 0.62 0.29 -0.55 8.25 8.46 3n1fB1 ILE 90 HA 0.02 0.15 0.76 -0.75 4.18 4.36 3n1fB1 ILE 90 HB -0.07 -0.05 0.14 -0.04 1.89 1.87 3n1fB1 ILE 90 HG12 0.02 0.05 -0.06 -0.04 1.49 1.46 3n1fB1 ILE 90 HG13 -0.01 0.03 -0.17 -0.04 1.21 1.02 3n1fB1 ILE 90 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.66 3n1fB1 ILE 90 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 3n1fB1 PHE 91 H 0.21 0.27 0.08 -0.55 8.34 8.35 3n1fB1 PHE 91 HA 0.01 0.16 0.95 -0.75 4.62 4.99 3n1fB1 PHE 91 HB2 0.00 0.05 0.07 -0.04 3.15 3.24 3n1fB1 PHE 91 HB3 0.01 -0.19 -0.09 -0.04 3.06 2.76 3n1fB1 PHE 91 HD2 0.01 -0.02 -0.23 -0.04 7.28 7.00 3n1fB1 PHE 91 HE2 0.00 0.09 -0.11 -0.04 7.38 7.32 3n1fB1 PHE 91 HZ -0.01 -0.05 -0.07 -0.04 7.32 7.15 3n1fB1 LYS 92 H 0.07 0.68 0.24 -0.55 8.42 8.86 3n1fB1 LYS 92 HA 0.05 0.10 0.28 -0.75 4.32 3.99 3n1fB1 LYS 92 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 3n1fB1 LYS 92 HB3 0.06 -0.04 0.30 -0.04 1.79 2.06 3n1fB1 LYS 92 HG2 0.04 -0.20 -0.14 -0.04 1.46 1.11 3n1fB1 LYS 92 HG3 0.02 0.07 0.01 -0.04 1.46 1.52 3n1fB1 LYS 92 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 3n1fB1 LYS 92 HD3 0.01 0.06 0.11 -0.04 1.68 1.83 3n1fB1 LYS 92 HE2 -0.01 0.01 -0.00 -0.04 2.99 2.94 3n1fB1 LYS 92 HE3 0.01 -0.10 0.01 -0.04 2.99 2.87 3n1fB1 ASP 93 H 0.12 0.09 -0.03 -0.55 8.40 8.03 3n1fB1 ASP 93 HA 0.09 -0.19 0.34 -0.75 4.63 4.12 3n1fB1 ASP 93 HB2 0.11 0.06 -0.18 -0.04 2.71 2.65 3n1fB1 ASP 93 HB3 0.08 0.32 0.01 -0.04 2.70 3.07 3n1fB1 GLU 94 H 0.05 0.11 -0.14 -0.55 8.60 8.08 3n1fB1 GLU 94 HA 0.03 0.22 0.51 -0.75 4.29 4.31 3n1fB1 GLU 94 HB2 0.01 0.07 0.09 -0.04 2.09 2.22 3n1fB1 GLU 94 HB3 0.02 0.04 0.06 -0.04 1.99 2.06 3n1fB1 GLU 94 HG2 0.02 0.02 -0.24 -0.04 2.34 2.10 3n1fB1 GLU 94 HG3 0.00 0.05 -0.03 -0.04 2.34 2.32 3n1fB1 GLU 95 H 0.06 -0.09 -0.26 -0.55 8.60 7.76 3n1fB1 GLU 95 HA 0.04 0.17 0.47 -0.75 4.29 4.22 3n1fB1 GLU 95 HB2 0.08 -0.25 0.04 -0.04 2.09 1.92 3n1fB1 GLU 95 HB3 0.07 0.10 0.03 -0.04 1.99 2.15 3n1fB1 GLU 95 HG2 0.05 -0.02 0.04 -0.04 2.34 2.38 3n1fB1 GLU 95 HG3 0.05 0.10 0.01 -0.04 2.34 2.46 3n1fB1 ASN 96 H 0.05 0.44 -0.40 -0.55 8.53 8.09 3n1fB1 ASN 96 HA 0.05 0.05 0.31 -0.75 4.76 4.42 3n1fB1 ASN 96 HB2 0.04 0.16 -0.08 -0.04 2.88 2.96 3n1fB1 ASN 96 HB3 0.04 -0.02 0.22 -0.04 2.79 2.99 3n1fB1 ASN 96 HD21 0.03 0.01 -0.09 -0.04 7.03 6.93 3n1fB1 ASN 96 HD22 0.03 -0.02 -0.00 -0.04 7.74 7.71 3n1fB1 THR 97 H 0.08 -0.25 -0.18 -0.55 8.28 7.39 3n1fB1 THR 97 HA 0.08 0.32 0.81 -0.75 4.39 4.84 3n1fB1 THR 97 HB 0.14 0.07 0.04 -0.04 4.32 4.53 3n1fB1 THR 97 HG23 0.08 0.11 -0.18 -0.04 1.22 1.18 3n1fB1 GLY 98 H 0.07 -0.05 0.08 -0.55 8.43 7.98 3n1fB1 GLY 98 HA2 0.00 0.03 0.33 -0.51 4.01 3.86 3n1fB1 GLY 98 HA3 0.03 0.30 0.63 -0.51 4.01 4.46 3n1fB1 ALA 99 H 0.16 -0.00 -0.23 -0.55 8.40 7.78 3n1fB1 ALA 99 HA 0.41 0.17 0.28 -0.75 4.34 4.45 3n1fB1 ALA 99 HB3 0.34 0.03 0.03 -0.04 1.41 1.78 3n1fB1 ASP 100 H 0.13 -0.05 -0.25 -0.55 8.40 7.68 3n1fB1 ASP 100 HA 0.21 -0.12 0.35 -0.75 4.63 4.32 3n1fB1 ASP 100 HB2 0.20 -0.01 -0.04 -0.04 2.71 2.81 3n1fB1 ASP 100 HB3 0.34 0.12 -0.14 -0.04 2.70 2.98 3n1fB1 ARG 101 H -0.12 0.24 -0.37 -0.55 8.46 7.65 3n1fB1 ARG 101 HA -0.70 0.11 0.56 -0.75 4.34 3.56 3n1fB1 ARG 101 HB2 -0.39 0.18 0.07 -0.04 1.90 1.72 3n1fB1 ARG 101 HB3 -0.66 -0.09 0.09 -0.04 1.80 1.10 3n1fB1 ARG 101 HG2 -1.85 0.11 0.04 -0.04 1.67 -0.07 3n1fB1 ARG 101 HG3 -0.59 -0.20 -0.00 -0.04 1.67 0.84 3n1fB1 ARG 101 HD2 -0.66 -0.02 -0.02 -0.04 3.22 2.48 3n1fB1 ARG 101 HD3 -1.30 0.14 -0.09 -0.04 3.22 1.93 3n1fB1 LEU 102 H 0.04 0.38 -0.25 -0.55 8.37 8.00 3n1fB1 LEU 102 HA -0.12 0.16 0.36 -0.75 4.35 4.00 3n1fB1 LEU 102 HB2 0.16 0.06 0.18 -0.04 1.64 2.00 3n1fB1 LEU 102 HB3 -0.27 0.00 -0.09 -0.04 1.64 1.24 3n1fB1 LEU 102 HG -0.04 0.01 -0.07 -0.04 1.64 1.49 3n1fB1 LEU 102 HD13 -0.30 -0.01 -0.09 -0.04 0.93 0.49 3n1fB1 LEU 102 HD23 -0.25 0.02 -0.37 -0.04 0.89 0.25 3n1fB1 MET 103 H -0.06 0.52 0.33 -0.55 8.47 8.71 3n1fB1 MET 103 HA 0.08 0.03 0.66 -0.75 4.52 4.53 3n1fB1 MET 103 HB2 0.08 -0.04 0.11 -0.04 2.15 2.26 3n1fB1 MET 103 HB3 0.12 0.07 -0.16 -0.04 2.03 2.01 3n1fB1 MET 103 HG2 0.03 0.09 -0.09 -0.04 2.63 2.61 3n1fB1 MET 103 HG3 0.04 0.08 -0.20 -0.04 2.56 2.44 3n1fB1 MET 103 HE3 0.25 0.02 -0.10 -0.04 2.10 2.23 3n1fB1 THR 104 H 0.04 0.54 0.32 -0.55 8.28 8.62 3n1fB1 THR 104 HA -0.03 0.16 0.61 -0.75 4.39 4.38 3n1fB1 THR 104 HB -0.01 -0.12 0.20 -0.04 4.32 4.35 3n1fB1 THR 104 HG23 0.02 0.07 0.03 -0.04 1.22 1.29 3n1fB1 GLN 105 H -0.02 0.19 0.23 -0.55 8.47 8.32 3n1fB1 GLN 105 HA -0.02 0.14 0.43 -0.75 4.36 4.16 3n1fB1 GLN 105 HB2 -0.02 0.08 0.18 -0.04 2.15 2.35 3n1fB1 GLN 105 HB3 -0.02 -0.03 0.16 -0.04 2.02 2.09 3n1fB1 GLN 105 HG2 -0.02 0.04 0.03 -0.04 2.40 2.40 3n1fB1 GLN 105 HG3 -0.02 -0.01 -0.12 -0.04 2.39 2.20 3n1fB1 GLN 105 HE21 -0.01 0.03 0.00 -0.04 6.97 6.95 3n1fB1 GLN 105 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.62 3n1fB1 ARG 106 H -0.02 0.09 -0.07 -0.55 8.46 7.91 3n1fB1 ARG 106 HA -0.04 0.10 0.39 -0.75 4.34 4.04 3n1fB1 ARG 106 HB2 -0.02 0.01 0.06 -0.04 1.90 1.91 3n1fB1 ARG 106 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 3n1fB1 ARG 106 HG2 -0.06 -0.02 -0.12 -0.04 1.67 1.42 3n1fB1 ARG 106 HG3 -0.05 0.01 0.05 -0.04 1.67 1.64 3n1fB1 ARG 106 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.12 3n1fB1 ARG 106 HD3 -0.00 0.21 -0.03 -0.04 3.22 3.35 3n1fB1 CYS 107 H 0.00 0.05 -0.36 -0.55 8.50 7.65 3n1fB1 CYS 107 HA -0.02 0.06 0.33 -0.75 4.58 4.19 3n1fB1 CYS 107 HB2 0.06 -0.03 0.09 -0.04 2.97 3.05 3n1fB1 CYS 107 HB3 0.06 0.14 0.03 -0.04 2.97 3.16 3n1fB1 LYS 108 H 0.01 0.56 -0.22 -0.55 8.42 8.22 3n1fB1 LYS 108 HA 0.06 -0.01 0.36 -0.75 4.32 3.97 3n1fB1 LYS 108 HB2 -0.00 0.15 0.17 -0.04 1.87 2.14 3n1fB1 LYS 108 HB3 0.02 -0.07 -0.03 -0.04 1.79 1.67 3n1fB1 LYS 108 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.38 3n1fB1 LYS 108 HG3 0.01 0.23 -0.09 -0.04 1.46 1.57 3n1fB1 LYS 108 HD2 -0.01 -0.06 -0.04 -0.04 1.69 1.55 3n1fB1 LYS 108 HD3 0.01 -0.08 -0.05 -0.04 1.68 1.52 3n1fB1 LYS 108 HE2 -0.04 -0.02 -0.22 -0.04 2.99 2.67 3n1fB1 LYS 108 HE3 -0.03 0.19 -0.05 -0.04 2.99 3.05 3n1fB1 ASP 109 H -0.04 0.52 -0.20 -0.55 8.40 8.13 3n1fB1 ASP 109 HA -0.03 -0.01 0.32 -0.75 4.63 4.15 3n1fB1 ASP 109 HB2 -0.07 0.10 0.20 -0.04 2.71 2.90 3n1fB1 ASP 109 HB3 -0.06 -0.00 0.03 -0.04 2.70 2.63 3n1fB1 ARG 110 H -0.20 0.50 -0.15 -0.55 8.46 8.06 3n1fB1 ARG 110 HA -0.25 0.18 0.37 -0.75 4.34 3.89 3n1fB1 ARG 110 HB2 -1.07 0.01 0.02 -0.04 1.90 0.82 3n1fB1 ARG 110 HB3 -1.32 -0.06 -0.18 -0.04 1.80 0.20 3n1fB1 ARG 110 HG2 -0.30 0.16 0.02 -0.04 1.67 1.51 3n1fB1 ARG 110 HG3 -0.49 -0.00 -0.26 -0.04 1.67 0.87 3n1fB1 ARG 110 HD2 -0.24 0.28 0.02 -0.04 3.22 3.24 3n1fB1 ARG 110 HD3 -0.18 -0.14 -0.08 -0.04 3.22 2.78 3n1fB1 LEU 111 H -0.06 0.69 -0.14 -0.55 8.37 8.32 3n1fB1 LEU 111 HA 0.30 -0.03 0.37 -0.75 4.35 4.24 3n1fB1 LEU 111 HB2 0.24 0.11 0.04 -0.04 1.64 1.98 3n1fB1 LEU 111 HB3 0.12 0.05 0.03 -0.04 1.64 1.79 3n1fB1 LEU 111 HG 0.09 -0.06 -0.11 -0.04 1.64 1.52 3n1fB1 LEU 111 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.95 3n1fB1 LEU 111 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.86 3n1fB1 ASN 112 H 0.02 0.70 -0.22 -0.55 8.53 8.47 3n1fB1 ASN 112 HA 0.05 -0.03 0.43 -0.75 4.76 4.45 3n1fB1 ASN 112 HB2 0.01 0.17 0.15 -0.04 2.88 3.17 3n1fB1 ASN 112 HB3 0.03 -0.08 0.03 -0.04 2.79 2.73 3n1fB1 ASN 112 HD21 0.04 -0.09 -0.03 -0.04 7.03 6.91 3n1fB1 ASN 112 HD22 0.02 0.00 -0.06 -0.04 7.74 7.67 3n1fB1 SER 113 H -0.02 0.54 -0.08 -0.55 8.46 8.36 3n1fB1 SER 113 HA 0.00 -0.01 0.53 -0.75 4.49 4.26 3n1fB1 SER 113 HB2 -0.04 0.17 0.23 -0.04 3.95 4.28 3n1fB1 SER 113 HB3 -0.01 -0.04 0.09 -0.04 3.93 3.92 3n1fB1 LEU 114 H 0.05 0.61 -0.14 -0.55 8.37 8.35 3n1fB1 LEU 114 HA 0.06 0.02 0.37 -0.75 4.35 4.05 3n1fB1 LEU 114 HB2 0.23 0.07 0.06 -0.04 1.64 1.96 3n1fB1 LEU 114 HB3 0.16 0.12 0.11 -0.04 1.64 1.99 3n1fB1 LEU 114 HG 0.08 -0.06 -0.26 -0.04 1.64 1.36 3n1fB1 LEU 114 HD13 0.08 -0.00 -0.21 -0.04 0.93 0.76 3n1fB1 LEU 114 HD23 0.08 -0.02 -0.09 -0.04 0.89 0.83 3n1fB1 ALA 115 H 0.05 0.54 -0.25 -0.55 8.40 8.20 3n1fB1 ALA 115 HA 0.04 -0.08 0.43 -0.75 4.34 3.97 3n1fB1 ALA 115 HB3 0.03 0.06 0.05 -0.04 1.41 1.50 3n1fB1 ILE 116 H 0.03 0.44 -0.26 -0.55 8.25 7.91 3n1fB1 ILE 116 HA 0.02 0.01 0.46 -0.75 4.18 3.91 3n1fB1 ILE 116 HB 0.01 0.22 0.21 -0.04 1.89 2.28 3n1fB1 ILE 116 HG12 0.02 -0.07 0.04 -0.04 1.49 1.43 3n1fB1 ILE 116 HG13 0.02 0.11 0.09 -0.04 1.21 1.39 3n1fB1 ILE 116 HG23 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3n1fB1 ILE 116 HD13 0.01 -0.02 0.01 -0.04 0.88 0.84 3n1fB1 SER 117 H 0.01 0.46 -0.07 -0.55 8.46 8.32 3n1fB1 SER 117 HA -0.04 0.02 0.32 -0.75 4.49 4.03 3n1fB1 SER 117 HB2 -0.06 -0.04 0.05 -0.04 3.95 3.86 3n1fB1 SER 117 HB3 -0.02 0.04 0.07 -0.04 3.93 3.97 3n1fB1 VAL 118 H 0.04 0.64 -0.19 -0.55 8.24 8.18 3n1fB1 VAL 118 HA 0.07 -0.02 0.45 -0.75 4.13 3.89 3n1fB1 VAL 118 HB 0.11 0.12 0.10 -0.04 2.12 2.41 3n1fB1 VAL 118 HG13 0.33 0.00 -0.38 -0.04 0.97 0.88 3n1fB1 VAL 118 HG23 0.18 0.02 -0.05 -0.04 0.95 1.07 3n1fB1 MET 119 H 0.06 0.45 -0.08 -0.55 8.47 8.35 3n1fB1 MET 119 HA 0.10 0.23 0.52 -0.75 4.52 4.62 3n1fB1 MET 119 HB2 0.03 0.09 0.17 -0.04 2.15 2.41 3n1fB1 MET 119 HB3 0.04 -0.11 0.06 -0.04 2.03 1.98 3n1fB1 MET 119 HG2 0.06 0.12 0.17 -0.04 2.63 2.94 3n1fB1 MET 119 HG3 0.06 0.09 0.24 -0.04 2.56 2.90 3n1fB1 MET 119 HE3 0.03 -0.02 -0.00 -0.04 2.10 2.07 3n1fB1 ASN 120 H -0.02 0.42 -0.27 -0.55 8.53 8.12 3n1fB1 ASN 120 HA -0.03 0.01 0.47 -0.75 4.76 4.46 3n1fB1 ASN 120 HB2 -0.07 0.08 0.11 -0.04 2.88 2.96 3n1fB1 ASN 120 HB3 -0.07 -0.05 -0.01 -0.04 2.79 2.63 3n1fB1 ASN 120 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 3n1fB1 ASN 120 HD22 -0.03 -0.02 -0.08 -0.04 7.74 7.56 3n1fB1 GLN 121 H -0.18 0.39 -0.22 -0.55 8.47 7.92 3n1fB1 GLN 121 HA -0.38 0.01 0.38 -0.75 4.36 3.62 3n1fB1 GLN 121 HB2 -0.60 0.05 0.11 -0.04 2.15 1.66 3n1fB1 GLN 121 HB3 -1.16 0.02 0.14 -0.04 2.02 0.97 3n1fB1 GLN 121 HG2 -1.88 -0.10 -0.06 -0.04 2.40 0.33 3n1fB1 GLN 121 HG3 -1.82 -0.02 -0.10 -0.04 2.39 0.41 3n1fB1 GLN 121 HE21 -0.23 0.03 0.01 -0.04 6.97 6.73 3n1fB1 GLN 121 HE22 -0.40 -0.05 0.01 -0.04 7.69 7.20 3n1fB1 TRP 122 H 0.04 0.48 -0.30 -0.55 7.97 7.64 3n1fB1 TRP 122 HA 0.00 0.15 0.78 -0.75 4.62 4.79 3n1fB1 TRP 122 HB2 0.01 0.03 0.12 -0.04 3.23 3.34 3n1fB1 TRP 122 HB3 0.01 -0.05 0.01 -0.04 3.23 3.15 3n1fB1 TRP 122 HD1 0.00 0.06 -0.04 -0.04 7.22 7.20 3n1fB1 TRP 122 HE1 0.00 -0.01 -0.05 -0.04 10.20 10.10 3n1fB1 TRP 122 HE3 0.01 0.10 -0.02 -0.04 7.59 7.64 3n1fB1 TRP 122 HZ2 0.01 -0.02 -0.00 -0.04 7.44 7.38 3n1fB1 TRP 122 HZ3 -0.00 -0.04 -0.08 -0.04 7.13 6.97 3n1fB1 TRP 122 HH2 0.00 -0.07 -0.17 -0.04 7.19 6.92 3n1fB1 PRO 123 HA 0.07 0.14 0.50 -0.51 4.44 4.64 3n1fB1 PRO 123 HB2 0.06 -0.05 0.08 -0.04 2.28 2.32 3n1fB1 PRO 123 HB3 0.04 -0.02 0.10 -0.04 2.02 2.11 3n1fB1 PRO 123 HG2 0.03 -0.03 0.07 -0.04 2.03 2.06 3n1fB1 PRO 123 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 3n1fB1 PRO 123 HD2 0.09 0.02 0.16 -0.04 3.68 3.92 3n1fB1 PRO 123 HD3 0.02 0.33 -0.29 -0.04 3.65 3.67 3n1fB1 GLY 124 H 0.06 0.16 0.23 -0.55 8.43 8.34 3n1fB1 GLY 124 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 3n1fB1 GLY 124 HA3 0.05 0.10 0.58 -0.51 4.01 4.23 3n1fB1 VAL 125 H 0.12 0.60 -0.18 -0.55 8.24 8.24 3n1fB1 VAL 125 HA 0.03 0.04 0.82 -0.75 4.13 4.27 3n1fB1 VAL 125 HB 0.22 0.28 0.07 -0.04 2.12 2.65 3n1fB1 VAL 125 HG13 -0.06 -0.06 -0.01 -0.04 0.97 0.79 3n1fB1 VAL 125 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.76 3n1fB1 LYS 126 H 0.02 0.03 0.21 -0.55 8.42 8.13 3n1fB1 LYS 126 HA 0.06 0.22 0.80 -0.75 4.32 4.66 3n1fB1 LYS 126 HB2 0.01 -0.11 -0.01 -0.04 1.87 1.72 3n1fB1 LYS 126 HB3 0.01 0.21 0.09 -0.04 1.79 2.06 3n1fB1 LYS 126 HG2 0.04 0.08 0.02 -0.04 1.46 1.55 3n1fB1 LYS 126 HG3 0.04 -0.06 -0.37 -0.04 1.46 1.03 3n1fB1 LYS 126 HD2 0.02 -0.07 -0.11 -0.04 1.69 1.49 3n1fB1 LYS 126 HD3 0.02 0.08 -0.22 -0.04 1.68 1.52 3n1fB1 LYS 126 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.93 3n1fB1 LYS 126 HE3 0.03 -0.05 -0.08 -0.04 2.99 2.85 3n1fB1 LEU 127 H 0.02 0.30 0.24 -0.55 8.37 8.39 3n1fB1 LEU 127 HA -0.01 0.09 0.67 -0.75 4.35 4.34 3n1fB1 LEU 127 HB2 0.03 0.03 0.08 -0.04 1.64 1.74 3n1fB1 LEU 127 HB3 -0.02 0.05 0.19 -0.04 1.64 1.81 3n1fB1 LEU 127 HG -0.10 -0.04 -0.26 -0.04 1.64 1.20 3n1fB1 LEU 127 HD13 -0.03 0.02 -0.02 -0.04 0.93 0.86 3n1fB1 LEU 127 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 3n1fB1 ARG 128 H -0.09 0.65 0.34 -0.55 8.46 8.80 3n1fB1 ARG 128 HA -0.17 0.28 0.94 -0.75 4.34 4.64 3n1fB1 ARG 128 HB2 -0.06 0.02 -0.18 -0.04 1.90 1.64 3n1fB1 ARG 128 HB3 -0.08 -0.06 -0.22 -0.04 1.80 1.40 3n1fB1 ARG 128 HG2 -0.06 -0.13 -0.41 -0.04 1.67 1.03 3n1fB1 ARG 128 HG3 -0.06 0.08 -0.20 -0.04 1.67 1.45 3n1fB1 ARG 128 HD2 -0.02 0.04 -0.13 -0.04 3.22 3.07 3n1fB1 ARG 128 HD3 -0.03 0.02 -0.17 -0.04 3.22 3.00 3n1fB1 VAL 129 H -0.29 0.77 0.31 -0.55 8.24 8.48 3n1fB1 VAL 129 HA -0.10 0.24 1.06 -0.75 4.13 4.57 3n1fB1 VAL 129 HB -0.38 -0.03 0.13 -0.04 2.12 1.81 3n1fB1 VAL 129 HG13 0.13 0.02 -0.24 -0.04 0.97 0.84 3n1fB1 VAL 129 HG23 -0.21 0.02 -0.13 -0.04 0.95 0.58 3n1fB1 THR 130 H -0.04 0.55 0.27 -0.55 8.28 8.51 3n1fB1 THR 130 HA 0.01 0.03 0.83 -0.75 4.39 4.51 3n1fB1 THR 130 HB -0.03 -0.04 0.00 -0.04 4.32 4.22 3n1fB1 THR 130 HG23 -0.03 0.02 -0.12 -0.04 1.22 1.06 3n1fB1 GLU 131 H 0.03 0.38 0.24 -0.55 8.60 8.71 3n1fB1 GLU 131 HA 0.10 0.03 0.68 -0.75 4.29 4.34 3n1fB1 GLU 131 HB2 0.00 -0.11 0.12 -0.04 2.09 2.06 3n1fB1 GLU 131 HB3 -0.08 0.14 -0.04 -0.04 1.99 1.96 3n1fB1 GLU 131 HG2 0.04 0.03 -0.36 -0.04 2.34 2.02 3n1fB1 GLU 131 HG3 0.15 -0.02 -0.09 -0.04 2.34 2.33 3n1fB1 GLY 132 H 0.18 0.01 0.02 -0.55 8.43 8.09 3n1fB1 GLY 132 HA2 0.19 0.24 0.88 -0.51 4.01 4.82 3n1fB1 GLY 132 HA3 0.23 0.27 0.55 -0.51 4.01 4.54 3n1fB1 TRP 133 H 0.36 0.59 0.29 -0.55 7.97 8.66 3n1fB1 TRP 133 HA 0.13 0.17 0.78 -0.75 4.62 4.95 3n1fB1 TRP 133 HB2 0.08 -0.01 0.10 -0.04 3.23 3.36 3n1fB1 TRP 133 HB3 0.10 0.09 0.18 -0.04 3.23 3.56 3n1fB1 TRP 133 HD1 0.14 -0.17 -0.22 -0.04 7.22 6.93 3n1fB1 TRP 133 HE1 0.20 0.34 0.07 -0.04 10.20 10.76 3n1fB1 TRP 133 HE3 0.16 -0.02 -0.11 -0.04 7.59 7.59 3n1fB1 TRP 133 HZ2 0.05 0.02 -0.01 -0.04 7.44 7.45 3n1fB1 TRP 133 HZ3 0.15 -0.06 -0.09 -0.04 7.13 7.09 3n1fB1 TRP 133 HH2 -0.08 -0.08 -0.04 -0.04 7.19 6.95 3n1fB1 ASP 134 H -0.49 0.44 0.15 -0.55 8.40 7.95 3n1fB1 ASP 134 HA -0.37 0.06 0.87 -0.75 4.63 4.43 3n1fB1 ASP 134 HB2 -0.09 0.12 -0.11 -0.04 2.71 2.58 3n1fB1 ASP 134 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.57 3n1fB1 GLU 135 H -0.53 0.11 0.13 -0.55 8.60 7.76 3n1fB1 GLU 135 HA -0.41 0.23 0.56 -0.75 4.29 3.92 3n1fB1 GLU 135 HB2 -0.15 0.03 0.17 -0.04 2.09 2.10 3n1fB1 GLU 135 HB3 -0.49 0.07 0.10 -0.04 1.99 1.63 3n1fB1 GLU 135 HG2 -0.36 -0.06 0.00 -0.04 2.34 1.88 3n1fB1 GLU 135 HG3 -0.10 0.03 -0.13 -0.04 2.34 2.10 3n1fB1 ASP 136 H -0.15 -0.03 0.11 -0.55 8.40 7.78 3n1fB1 ASP 136 HA -0.04 0.19 0.53 -0.75 4.63 4.56 3n1fB1 ASP 136 HB2 0.03 -0.12 0.10 -0.04 2.71 2.67 3n1fB1 ASP 136 HB3 0.08 0.10 0.03 -0.04 2.70 2.87 3n1fB1 GLY 137 H -0.07 -0.08 -0.14 -0.55 8.43 7.59 3n1fB1 GLY 137 HA2 -0.01 -0.00 0.13 -0.51 4.01 3.61 3n1fB1 GLY 137 HA3 -0.07 0.24 0.32 -0.51 4.01 3.99 3n1fB1 HIS 138 H -0.43 -0.05 -0.07 -0.55 8.41 7.31 3n1fB1 HIS 138 HA -0.04 0.27 0.72 -0.75 4.63 4.83 3n1fB1 HIS 138 HB2 -0.13 0.03 0.11 -0.04 3.26 3.23 3n1fB1 HIS 138 HB3 -0.10 0.06 -0.05 -0.04 3.20 3.07 3n1fB1 HIS 138 HD2 -0.12 0.01 -0.09 -0.04 6.97 6.73 3n1fB1 HIS 138 HE1 -0.46 -0.00 -0.11 -0.04 7.75 7.13 3n1fB1 HIS 139 H -0.05 -0.07 -0.25 -0.55 8.41 7.49 3n1fB1 HIS 139 HA -0.02 0.17 0.58 -0.75 4.63 4.60 3n1fB1 HIS 139 HB2 -0.42 0.03 -0.01 -0.04 3.26 2.82 3n1fB1 HIS 139 HB3 -0.16 -0.14 0.13 -0.04 3.20 2.99 3n1fB1 HIS 139 HD2 -0.41 -0.08 -0.06 -0.04 6.97 6.37 3n1fB1 HIS 139 HE1 -0.44 0.03 -0.10 -0.04 7.75 7.20 3n1fB1 SER 140 H 0.06 0.00 0.06 -0.55 8.46 8.04 3n1fB1 SER 140 HA 0.03 0.18 0.35 -0.75 4.49 4.29 3n1fB1 SER 140 HB2 -0.04 0.02 0.05 -0.04 3.95 3.94 3n1fB1 SER 140 HB3 -0.00 0.06 0.07 -0.04 3.93 4.02 3n1fB1 GLU 141 H -0.01 0.15 0.09 -0.55 8.60 8.28 3n1fB1 GLU 141 HA 0.07 0.15 0.19 -0.75 4.29 3.95 3n1fB1 GLU 141 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.05 3n1fB1 GLU 141 HB3 -0.03 0.04 -0.02 -0.04 1.99 1.94 3n1fB1 GLU 141 HG2 0.00 -0.02 0.07 -0.04 2.34 2.35 3n1fB1 GLU 141 HG3 -0.01 0.03 0.03 -0.04 2.34 2.34 3n1fB1 GLU 142 H -0.17 0.03 -0.38 -0.55 8.60 7.54 3n1fB1 GLU 142 HA -0.79 0.21 0.76 -0.75 4.29 3.72 3n1fB1 GLU 142 HB2 -0.38 -0.03 0.07 -0.04 2.09 1.71 3n1fB1 GLU 142 HB3 -1.27 -0.02 0.11 -0.04 1.99 0.76 3n1fB1 GLU 142 HG2 -0.38 0.10 -0.10 -0.04 2.34 1.91 3n1fB1 GLU 142 HG3 -0.20 -0.07 -0.26 -0.04 2.34 1.77 3n1fB1 SER 143 H -0.19 0.40 -0.30 -0.55 8.46 7.83 3n1fB1 SER 143 HA -0.16 0.06 0.41 -0.75 4.49 4.05 3n1fB1 SER 143 HB2 -0.26 0.02 0.03 -0.04 3.95 3.71 3n1fB1 SER 143 HB3 -1.23 0.06 0.02 -0.04 3.93 2.74 3n1fB1 LEU 144 H -0.03 0.20 0.12 -0.55 8.37 8.11 3n1fB1 LEU 144 HA 0.13 0.14 0.36 -0.75 4.35 4.23 3n1fB1 LEU 144 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.56 3n1fB1 LEU 144 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 3n1fB1 LEU 144 HG 0.00 -0.07 -0.03 -0.04 1.64 1.50 3n1fB1 LEU 144 HD13 0.02 0.07 -0.12 -0.04 0.93 0.87 3n1fB1 LEU 144 HD23 0.13 0.03 -0.15 -0.04 0.89 0.86 3n1fB1 HIS 145 H -0.17 0.04 -0.33 -0.55 8.41 7.41 3n1fB1 HIS 145 HA -0.08 0.15 0.52 -0.75 4.63 4.46 3n1fB1 HIS 145 HB2 -0.77 -0.10 -0.03 -0.04 3.26 2.33 3n1fB1 HIS 145 HB3 -0.39 0.08 0.01 -0.04 3.20 2.86 3n1fB1 HIS 145 HD2 -0.40 -0.10 -0.05 -0.04 6.97 6.37 3n1fB1 HIS 145 HE1 -0.08 -0.08 -0.36 -0.04 7.75 7.19 3n1fB1 TYR 146 H -0.15 0.42 -0.36 -0.55 8.29 7.65 3n1fB1 TYR 146 HA -0.09 0.22 0.56 -0.75 4.56 4.49 3n1fB1 TYR 146 HB2 0.27 0.11 0.02 -0.04 3.06 3.42 3n1fB1 TYR 146 HB3 0.13 -0.04 0.17 -0.04 2.98 3.20 3n1fB1 TYR 146 HD2 -0.03 0.12 -0.04 -0.04 7.15 7.16 3n1fB1 TYR 146 HE2 -0.04 0.00 -0.13 -0.04 6.85 6.64 3n1fB1 GLU 147 H 0.21 0.28 -0.55 -0.55 8.60 7.99 3n1fB1 GLU 147 HA 0.25 0.16 0.76 -0.75 4.29 4.71 3n1fB1 GLU 147 HB2 0.11 0.04 0.05 -0.04 2.09 2.24 3n1fB1 GLU 147 HB3 0.07 0.02 0.11 -0.04 1.99 2.16 3n1fB1 GLU 147 HG2 0.01 0.30 -0.12 -0.04 2.34 2.48 3n1fB1 GLU 147 HG3 0.14 -0.09 -0.20 -0.04 2.34 2.14 3n1fB1 GLY 148 H 0.39 0.33 -0.14 -0.55 8.43 8.47 3n1fB1 GLY 148 HA2 0.31 0.10 0.37 -0.51 4.01 4.28 3n1fB1 GLY 148 HA3 0.20 0.06 0.51 -0.51 4.01 4.28 3n1fB1 ARG 149 H 0.08 0.39 -0.05 -0.55 8.46 8.32 3n1fB1 ARG 149 HA 0.05 0.10 0.80 -0.75 4.34 4.55 3n1fB1 ARG 149 HB2 0.05 -0.04 0.04 -0.04 1.90 1.90 3n1fB1 ARG 149 HB3 0.04 0.15 0.20 -0.04 1.80 2.16 3n1fB1 ARG 149 HG2 0.04 0.02 -0.11 -0.04 1.67 1.57 3n1fB1 ARG 149 HG3 0.05 0.09 -0.28 -0.04 1.67 1.49 3n1fB1 ARG 149 HD2 0.02 -0.09 -0.04 -0.04 3.22 3.07 3n1fB1 ARG 149 HD3 0.04 -0.09 -0.03 -0.04 3.22 3.11 3n1fB1 ALA 150 H -0.07 0.17 -0.15 -0.55 8.40 7.80 3n1fB1 ALA 150 HA -0.18 0.34 0.93 -0.75 4.34 4.68 3n1fB1 ALA 150 HB3 -0.69 -0.04 -0.17 -0.04 1.41 0.46 3n1fB1 VAL 151 H -0.30 0.66 0.38 -0.55 8.24 8.44 3n1fB1 VAL 151 HA 0.09 0.39 0.95 -0.75 4.13 4.80 3n1fB1 VAL 151 HB -0.01 0.03 0.05 -0.04 2.12 2.16 3n1fB1 VAL 151 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.90 3n1fB1 VAL 151 HG23 -0.17 -0.01 -0.03 -0.04 0.95 0.69 3n1fB1 ASP 152 H 0.13 0.43 0.39 -0.55 8.40 8.80 3n1fB1 ASP 152 HA 0.05 0.40 1.02 -0.75 4.63 5.34 3n1fB1 ASP 152 HB2 -0.09 -0.15 0.19 -0.04 2.71 2.63 3n1fB1 ASP 152 HB3 -0.39 0.03 0.03 -0.04 2.70 2.33 3n1fB1 ILE 153 H -0.04 0.58 0.40 -0.55 8.25 8.64 3n1fB1 ILE 153 HA -0.10 0.23 1.20 -0.75 4.18 4.75 3n1fB1 ILE 153 HB -0.13 0.11 0.10 -0.04 1.89 1.93 3n1fB1 ILE 153 HG12 -0.15 0.12 0.00 -0.04 1.49 1.42 3n1fB1 ILE 153 HG13 -0.18 -0.13 -0.08 -0.04 1.21 0.78 3n1fB1 ILE 153 HG23 -0.11 -0.02 -0.24 -0.04 0.93 0.52 3n1fB1 ILE 153 HD13 -0.15 0.00 -0.14 -0.04 0.88 0.55 3n1fB1 THR 154 H -0.15 0.67 0.40 -0.55 8.28 8.65 3n1fB1 THR 154 HA -0.70 0.08 0.60 -0.75 4.39 3.61 3n1fB1 THR 154 HB -0.18 -0.09 0.19 -0.04 4.32 4.20 3n1fB1 THR 154 HG23 -0.15 0.00 -0.10 -0.04 1.22 0.93 3n1fB1 THR 155 H -0.03 0.08 0.12 -0.55 8.28 7.89 3n1fB1 THR 155 HA -0.06 0.33 0.95 -0.75 4.39 4.87 3n1fB1 THR 155 HB -0.17 -0.01 0.10 -0.04 4.32 4.20 3n1fB1 THR 155 HG23 -0.34 0.03 -0.06 -0.04 1.22 0.81 3n1fB1 SER 156 H -0.03 0.42 0.26 -0.55 8.46 8.56 3n1fB1 SER 156 HA -0.03 0.07 0.17 -0.75 4.49 3.95 3n1fB1 SER 156 HB2 -0.01 0.05 0.06 -0.04 3.95 4.02 3n1fB1 SER 156 HB3 -0.01 0.10 0.03 -0.04 3.93 4.00 3n1fB1 ASP 157 H -0.06 0.00 -0.27 -0.55 8.40 7.52 3n1fB1 ASP 157 HA -0.03 0.25 0.70 -0.75 4.63 4.79 3n1fB1 ASP 157 HB2 -0.07 0.04 0.10 -0.04 2.71 2.74 3n1fB1 ASP 157 HB3 -0.06 0.09 0.04 -0.04 2.70 2.73 3n1fB1 ARG 158 H 0.00 0.42 -0.39 -0.55 8.46 7.94 3n1fB1 ARG 158 HA 0.15 0.02 0.23 -0.75 4.34 3.99 3n1fB1 ARG 158 HB2 -0.00 0.16 -0.06 -0.04 1.90 1.96 3n1fB1 ARG 158 HB3 0.03 -0.06 0.21 -0.04 1.80 1.94 3n1fB1 ARG 158 HG2 0.03 -0.02 -0.03 -0.04 1.67 1.61 3n1fB1 ARG 158 HG3 0.05 0.00 0.00 -0.04 1.67 1.69 3n1fB1 ARG 158 HD2 0.00 0.08 -0.19 -0.04 3.22 3.07 3n1fB1 ARG 158 HD3 -0.00 0.03 -0.38 -0.04 3.22 2.83 3n1fB1 ASP 159 H -0.10 0.02 -0.39 -0.55 8.40 7.38 3n1fB1 ASP 159 HA -0.18 0.17 0.67 -0.75 4.63 4.53 3n1fB1 ASP 159 HB2 -0.17 0.15 0.01 -0.04 2.71 2.65 3n1fB1 ASP 159 HB3 -0.28 -0.05 0.13 -0.04 2.70 2.46 3n1fB1 ARG 160 H -0.32 0.33 0.19 -0.55 8.46 8.12 3n1fB1 ARG 160 HA -1.75 0.00 0.26 -0.75 4.34 2.09 3n1fB1 ARG 160 HB2 -0.26 -0.02 0.12 -0.04 1.90 1.70 3n1fB1 ARG 160 HB3 -0.31 0.00 0.12 -0.04 1.80 1.57 3n1fB1 ARG 160 HG2 -0.25 0.00 0.07 -0.04 1.67 1.45 3n1fB1 ARG 160 HG3 -0.21 0.00 0.12 -0.04 1.67 1.54 3n1fB1 ARG 160 HD2 -0.12 -0.03 0.03 -0.04 3.22 3.07 3n1fB1 ARG 160 HD3 -0.11 -0.00 -0.01 -0.04 3.22 3.06 3n1fB1 ASN 161 H -0.27 0.10 -0.41 -0.55 8.53 7.40 3n1fB1 ASN 161 HA -0.11 0.11 0.44 -0.75 4.76 4.45 3n1fB1 ASN 161 HB2 -0.12 0.02 -0.01 -0.04 2.88 2.73 3n1fB1 ASN 161 HB3 -0.06 0.07 0.09 -0.04 2.79 2.85 3n1fB1 ASN 161 HD21 -0.10 0.06 0.02 -0.04 7.03 6.97 3n1fB1 ASN 161 HD22 -0.13 -0.02 0.01 -0.04 7.74 7.57 3n1fB1 LYS 162 H -0.32 0.49 -0.31 -0.55 8.42 7.72 3n1fB1 LYS 162 HA -0.00 0.18 0.68 -0.75 4.32 4.42 3n1fB1 LYS 162 HB2 -0.39 0.07 0.03 -0.04 1.87 1.54 3n1fB1 LYS 162 HB3 -0.97 -0.01 0.06 -0.04 1.79 0.82 3n1fB1 LYS 162 HG2 -0.58 0.08 -0.03 -0.04 1.46 0.89 3n1fB1 LYS 162 HG3 -0.43 -0.08 -0.04 -0.04 1.46 0.87 3n1fB1 LYS 162 HD2 -0.74 -0.13 0.00 -0.04 1.69 0.78 3n1fB1 LYS 162 HD3 -2.49 0.04 -0.03 -0.04 1.68 -0.84 3n1fB1 LYS 162 HE2 -0.89 0.07 -0.04 -0.04 2.99 2.09 3n1fB1 LYS 162 HE3 -0.83 0.06 -0.04 -0.04 2.99 2.14 3n1fB1 TYR 163 H -0.13 0.49 -0.25 -0.55 8.29 7.86 3n1fB1 TYR 163 HA -0.18 0.02 0.05 -0.75 4.56 3.69 3n1fB1 TYR 163 HB2 -0.22 0.14 0.09 -0.04 3.06 3.03 3n1fB1 TYR 163 HB3 -0.44 -0.02 -0.03 -0.04 2.98 2.45 3n1fB1 TYR 163 HD2 -0.10 0.02 -0.21 -0.04 7.15 6.81 3n1fB1 TYR 163 HE2 -0.09 -0.03 -0.13 -0.04 6.85 6.56 3n1fB1 GLY 164 H 0.02 0.19 -0.19 -0.55 8.43 7.91 3n1fB1 GLY 164 HA2 -0.12 0.09 0.44 -0.51 4.01 3.91 3n1fB1 GLY 164 HA3 0.13 0.18 0.29 -0.51 4.01 4.10 3n1fB1 LEU 165 H 0.14 0.20 -0.24 -0.55 8.37 7.92 3n1fB1 LEU 165 HA 0.09 0.06 0.46 -0.75 4.35 4.22 3n1fB1 LEU 165 HB2 0.20 0.03 0.06 -0.04 1.64 1.88 3n1fB1 LEU 165 HB3 0.53 0.10 0.08 -0.04 1.64 2.30 3n1fB1 LEU 165 HG -0.02 -0.02 -0.16 -0.04 1.64 1.40 3n1fB1 LEU 165 HD13 -0.01 0.01 -0.10 -0.04 0.93 0.79 3n1fB1 LEU 165 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 3n1fB1 LEU 166 H 0.21 0.48 -0.15 -0.55 8.37 8.36 3n1fB1 LEU 166 HA 0.27 0.06 0.29 -0.75 4.35 4.22 3n1fB1 LEU 166 HB2 0.16 0.00 -0.06 -0.04 1.64 1.70 3n1fB1 LEU 166 HB3 -0.02 0.08 0.04 -0.04 1.64 1.70 3n1fB1 LEU 166 HG -0.05 -0.00 -0.30 -0.04 1.64 1.24 3n1fB1 LEU 166 HD13 0.13 0.00 -0.10 -0.04 0.93 0.92 3n1fB1 LEU 166 HD23 -0.23 -0.02 -0.29 -0.04 0.89 0.31 3n1fB1 ALA 167 H -0.07 0.52 -0.30 -0.55 8.40 8.00 3n1fB1 ALA 167 HA -0.08 0.00 0.35 -0.75 4.34 3.86 3n1fB1 ALA 167 HB3 -0.12 0.02 0.04 -0.04 1.41 1.32 3n1fB1 ARG 168 H 0.02 0.40 -0.17 -0.55 8.46 8.15 3n1fB1 ARG 168 HA 0.01 0.01 0.43 -0.75 4.34 4.04 3n1fB1 ARG 168 HB2 0.02 0.03 0.08 -0.04 1.90 1.98 3n1fB1 ARG 168 HB3 0.02 0.10 0.07 -0.04 1.80 1.96 3n1fB1 ARG 168 HG2 0.00 -0.04 -0.17 -0.04 1.67 1.43 3n1fB1 ARG 168 HG3 -0.00 -0.00 -0.27 -0.04 1.67 1.35 3n1fB1 ARG 168 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 3n1fB1 ARG 168 HD3 0.01 -0.09 0.09 -0.04 3.22 3.18 3n1fB1 LEU 169 H 0.03 0.54 -0.25 -0.55 8.37 8.15 3n1fB1 LEU 169 HA -0.00 0.03 0.38 -0.75 4.35 4.00 3n1fB1 LEU 169 HB2 0.05 0.10 0.08 -0.04 1.64 1.83 3n1fB1 LEU 169 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 3n1fB1 LEU 169 HG -0.06 0.15 -0.05 -0.04 1.64 1.65 3n1fB1 LEU 169 HD13 -0.20 -0.03 -0.18 -0.04 0.93 0.49 3n1fB1 LEU 169 HD23 -0.12 -0.01 -0.07 -0.04 0.89 0.66 3n1fB1 ALA 170 H 0.03 0.46 -0.28 -0.55 8.40 8.06 3n1fB1 ALA 170 HA 0.21 0.00 0.42 -0.75 4.34 4.22 3n1fB1 ALA 170 HB3 -0.06 0.02 0.06 -0.04 1.41 1.39 3n1fB1 VAL 171 H 0.04 0.45 -0.16 -0.55 8.24 8.03 3n1fB1 VAL 171 HA 0.10 0.11 0.48 -0.75 4.13 4.07 3n1fB1 VAL 171 HB 0.03 0.13 0.15 -0.04 2.12 2.38 3n1fB1 VAL 171 HG13 0.03 -0.00 -0.12 -0.04 0.97 0.84 3n1fB1 VAL 171 HG23 0.01 0.03 -0.02 -0.04 0.95 0.93 3n1fB1 GLU 172 H 0.04 0.52 -0.14 -0.55 8.60 8.46 3n1fB1 GLU 172 HA 0.02 0.02 0.34 -0.75 4.29 3.92 3n1fB1 GLU 172 HB2 0.01 0.08 0.12 -0.04 2.09 2.25 3n1fB1 GLU 172 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 3n1fB1 GLU 172 HG2 0.01 0.25 0.03 -0.04 2.34 2.58 3n1fB1 GLU 172 HG3 -0.01 -0.05 -0.02 -0.04 2.34 2.21 3n1fB1 ALA 173 H 0.08 0.32 -0.42 -0.55 8.40 7.83 3n1fB1 ALA 173 HA 0.00 0.02 0.41 -0.75 4.34 4.02 3n1fB1 ALA 173 HB3 0.08 -0.00 0.07 -0.04 1.41 1.52 3n1fB1 GLY 174 H 0.05 0.40 -0.44 -0.55 8.43 7.89 3n1fB1 GLY 174 HA2 0.01 0.07 0.21 -0.51 4.01 3.79 3n1fB1 GLY 174 HA3 -0.06 0.05 0.60 -0.51 4.01 4.10 3n1fB1 PHE 175 H 0.17 0.31 0.00 -0.55 8.34 8.28 3n1fB1 PHE 175 HA 0.04 -0.03 0.55 -0.75 4.62 4.43 3n1fB1 PHE 175 HB2 0.02 0.09 -0.05 -0.04 3.15 3.17 3n1fB1 PHE 175 HB3 0.05 0.00 0.01 -0.04 3.06 3.08 3n1fB1 PHE 175 HD2 0.01 0.13 -0.10 -0.04 7.28 7.28 3n1fB1 PHE 175 HE2 -0.01 -0.01 -0.20 -0.04 7.38 7.12 3n1fB1 PHE 175 HZ -0.00 -0.03 -0.16 -0.04 7.32 7.09 3n1fB1 ASP 176 H 0.21 0.19 0.40 -0.55 8.40 8.65 3n1fB1 ASP 176 HA 0.14 0.14 0.41 -0.75 4.63 4.57 3n1fB1 ASP 176 HB2 0.15 -0.12 0.01 -0.04 2.71 2.71 3n1fB1 ASP 176 HB3 0.12 0.22 -0.10 -0.04 2.70 2.90 3n1fB1 TRP 177 H 0.35 0.30 0.02 -0.55 7.97 8.09 3n1fB1 TRP 177 HA 0.12 0.35 0.64 -0.75 4.62 4.98 3n1fB1 TRP 177 HB2 0.08 0.02 -0.15 -0.04 3.23 3.14 3n1fB1 TRP 177 HB3 0.11 -0.17 -0.02 -0.04 3.23 3.12 3n1fB1 TRP 177 HD1 0.09 0.13 -0.06 -0.04 7.22 7.34 3n1fB1 TRP 177 HE1 0.06 0.41 -0.01 -0.04 10.20 10.61 3n1fB1 TRP 177 HE3 0.25 -0.03 -0.21 -0.04 7.59 7.55 3n1fB1 TRP 177 HZ2 -0.75 0.06 -0.02 -0.04 7.44 6.68 3n1fB1 TRP 177 HZ3 0.02 -0.06 -0.09 -0.04 7.13 6.96 3n1fB1 TRP 177 HH2 -0.75 -0.01 -0.05 -0.04 7.19 6.35 3n1fB1 VAL 178 H -0.41 0.64 0.32 -0.55 8.24 8.24 3n1fB1 VAL 178 HA -0.11 0.20 1.03 -0.75 4.13 4.50 3n1fB1 VAL 178 HB -0.09 0.02 0.07 -0.04 2.12 2.08 3n1fB1 VAL 178 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.76 3n1fB1 VAL 178 HG23 0.02 0.00 -0.32 -0.04 0.95 0.61 3n1fB1 TYR 179 H -0.05 0.62 0.31 -0.55 8.29 8.62 3n1fB1 TYR 179 HA -0.28 0.33 1.02 -0.75 4.56 4.87 3n1fB1 TYR 179 HB2 -1.47 0.02 -0.16 -0.04 3.06 1.40 3n1fB1 TYR 179 HB3 -0.15 -0.06 0.13 -0.04 2.98 2.86 3n1fB1 TYR 179 HD2 0.06 0.09 -0.18 -0.04 7.15 7.08 3n1fB1 TYR 179 HE2 0.06 0.08 -0.08 -0.04 6.85 6.87 3n1fB1 TYR 180 H 0.16 0.78 0.17 -0.55 8.29 8.84 3n1fB1 TYR 180 HA -0.11 0.04 0.73 -0.75 4.56 4.47 3n1fB1 TYR 180 HB2 -0.02 0.04 0.05 -0.04 3.06 3.09 3n1fB1 TYR 180 HB3 -0.03 0.00 0.25 -0.04 2.98 3.16 3n1fB1 TYR 180 HD2 0.03 0.11 -0.37 -0.04 7.15 6.88 3n1fB1 TYR 180 HE2 0.10 0.11 -0.06 -0.04 6.85 6.97 3n1fB1 GLU 181 H -0.25 0.30 0.23 -0.55 8.60 8.33 3n1fB1 GLU 181 HA -1.43 0.04 0.13 -0.75 4.29 2.29 3n1fB1 GLU 181 HB2 -0.48 0.00 0.07 -0.04 2.09 1.64 3n1fB1 GLU 181 HB3 -0.25 0.01 0.10 -0.04 1.99 1.80 3n1fB1 GLU 181 HG2 -0.09 -0.01 -0.23 -0.04 2.34 1.97 3n1fB1 GLU 181 HG3 -0.13 0.01 0.02 -0.04 2.34 2.20 3n1fB1 SER 182 H -0.11 0.47 0.06 -0.55 8.46 8.34 3n1fB1 SER 182 HA 0.14 0.19 0.89 -0.75 4.49 4.96 3n1fB1 SER 182 HB2 -0.16 0.11 -0.16 -0.04 3.95 3.69 3n1fB1 SER 182 HB3 -0.62 0.01 0.03 -0.04 3.93 3.31 3n1fB1 LYS 183 H -0.06 0.19 0.16 -0.55 8.42 8.16 3n1fB1 LYS 183 HA 0.05 0.14 0.65 -0.75 4.32 4.40 3n1fB1 LYS 183 HB2 -0.13 0.01 0.09 -0.04 1.87 1.79 3n1fB1 LYS 183 HB3 -0.15 0.01 0.13 -0.04 1.79 1.74 3n1fB1 LYS 183 HG2 -0.97 0.01 0.04 -0.04 1.46 0.50 3n1fB1 LYS 183 HG3 -0.64 0.00 0.10 -0.04 1.46 0.87 3n1fB1 LYS 183 HD2 -0.25 0.01 0.04 -0.04 1.69 1.45 3n1fB1 LYS 183 HD3 -0.27 -0.00 0.04 -0.04 1.68 1.40 3n1fB1 LYS 183 HE2 -0.30 0.01 0.02 -0.04 2.99 2.67 3n1fB1 LYS 183 HE3 -0.85 -0.00 0.02 -0.04 2.99 2.11 3n1fB1 ALA 184 H 0.03 -0.02 -0.28 -0.55 8.40 7.58 3n1fB1 ALA 184 HA 0.19 0.12 0.45 -0.75 4.34 4.35 3n1fB1 ALA 184 HB3 0.12 0.00 0.01 -0.04 1.41 1.50 3n1fB1 HIS 185 H -0.06 0.32 -0.19 -0.55 8.41 7.94 3n1fB1 HIS 185 HA -0.31 0.20 0.56 -0.75 4.63 4.33 3n1fB1 HIS 185 HB2 -0.08 0.01 0.06 -0.04 3.26 3.21 3n1fB1 HIS 185 HB3 -0.03 0.13 -0.37 -0.04 3.20 2.89 3n1fB1 HIS 185 HD2 0.06 0.05 -0.60 -0.04 6.97 6.44 3n1fB1 HIS 185 HE1 0.06 0.03 -0.12 -0.04 7.75 7.68 3n1fB1 VAL 186 H -0.08 0.61 0.38 -0.55 8.24 8.60 3n1fB1 VAL 186 HA -0.03 0.06 1.07 -0.75 4.13 4.48 3n1fB1 VAL 186 HB -0.17 0.00 0.07 -0.04 2.12 1.98 3n1fB1 VAL 186 HG13 -0.11 0.01 -0.18 -0.04 0.97 0.65 3n1fB1 VAL 186 HG23 -0.36 0.01 -0.08 -0.04 0.95 0.48 3n1fB1 HIS 187 H 0.13 0.65 0.46 -0.55 8.41 9.10 3n1fB1 HIS 187 HA 0.10 0.28 1.07 -0.75 4.63 5.33 3n1fB1 HIS 187 HB2 0.28 -0.07 0.08 -0.04 3.26 3.51 3n1fB1 HIS 187 HB3 0.20 0.03 0.26 -0.04 3.20 3.64 3n1fB1 HIS 187 HD2 0.53 -0.00 -0.30 -0.04 6.97 7.15 3n1fB1 HIS 187 HE1 -0.11 -0.18 -0.10 -0.04 7.75 7.32 3n1fB1 CYS 188 H -0.45 0.64 0.43 -0.55 8.50 8.58 3n1fB1 CYS 188 HA -0.16 0.31 1.07 -0.75 4.58 5.04 3n1fB1 CYS 188 HB2 -1.00 -0.07 0.08 -0.04 2.97 1.94 3n1fB1 CYS 188 HB3 -1.30 0.09 0.08 -0.04 2.97 1.80 3n1fB1 SER 189 H 0.18 0.67 0.40 -0.55 8.46 9.16 3n1fB1 SER 189 HA 0.06 0.22 1.02 -0.75 4.49 5.03 3n1fB1 SER 189 HB2 0.07 0.13 0.17 -0.04 3.95 4.28 3n1fB1 SER 189 HB3 -0.01 -0.15 -0.14 -0.04 3.93 3.60 3n1fB1 VAL 190 H 0.10 0.59 0.37 -0.55 8.24 8.75 3n1fB1 VAL 190 HA 0.13 0.03 0.97 -0.75 4.13 4.50 3n1fB1 VAL 190 HB 0.02 0.08 0.08 -0.04 2.12 2.26 3n1fB1 VAL 190 HG13 0.04 -0.01 -0.26 -0.04 0.97 0.70 3n1fB1 VAL 190 HG23 0.05 -0.00 -0.05 -0.04 0.95 0.91 3n1fB1 LYS 191 H 0.05 0.12 0.19 -0.55 8.42 8.23 3n1fB1 LYS 191 HA 0.03 0.45 0.75 -0.75 4.32 4.79 3n1fB1 LYS 191 HB2 0.02 -0.06 0.05 -0.04 1.87 1.84 3n1fB1 LYS 191 HB3 0.01 0.01 0.09 -0.04 1.79 1.87 3n1fB1 LYS 191 HG2 0.03 0.03 -0.02 -0.04 1.46 1.46 3n1fB1 LYS 191 HG3 0.05 -0.06 0.16 -0.04 1.46 1.57 3n1fB1 LYS 191 HD2 0.02 -0.07 0.05 -0.04 1.69 1.65 3n1fB1 LYS 191 HD3 0.02 -0.05 0.02 -0.04 1.68 1.62 3n1fB1 LYS 191 HE2 0.05 0.05 0.06 -0.04 2.99 3.11 3n1fB1 LYS 191 HE3 0.03 -0.10 0.04 -0.04 2.99 2.91 3n1fB1 SER 192 H 0.01 0.16 0.17 -0.55 8.46 8.25 3n1fB1 SER 192 HA 0.01 0.03 0.53 -0.75 4.49 4.30 3n1fB1 SER 192 HB2 -0.00 -0.08 0.07 -0.04 3.95 3.89 3n1fB1 SER 192 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 3n1fB1 GLU 193 H -0.00 0.10 0.09 -0.55 8.60 8.24 3n1fB1 GLU 193 HA -0.01 0.12 0.24 -0.75 4.29 3.89 3n1fB1 GLU 193 HB2 -0.01 0.04 0.11 -0.04 2.09 2.18 3n1fB1 GLU 193 HB3 -0.01 0.04 0.10 -0.04 1.99 2.08 3n1fB1 GLU 193 HG2 -0.01 -0.01 0.15 -0.04 2.34 2.43 3n1fB1 GLU 193 HG3 -0.02 0.06 0.11 -0.04 2.34 2.45