============================================================================= 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 7 0.840 59.323 20.227 30.847 -99.200 -91.000 PHE 10 1.000 66.124 15.010 22.569 -99.200 -91.000 TYR 25 0.840 58.367 17.654 6.407 -99.200 -91.000 PHE 36 1.000 43.930 12.555 3.338 -99.200 -91.000 TYR 43 0.840 37.157 5.311 12.467 -99.200 -91.000 PHE 49 1.000 42.380 8.259 17.696 -99.200 -91.000 TRP 80 1.040 49.095 4.691 35.392 -99.200 -91.000 TRP6 80 1.020 50.203 5.297 33.399 -99.200 -91.000 TRP 91 1.040 47.779 14.565 7.915 -99.200 -91.000 TRP6 91 1.020 45.684 15.501 7.344 -99.200 -91.000 HIS 96 0.900 48.961 22.907 16.548 -99.200 -91.000 HIS 97 0.900 51.674 19.782 15.546 -99.200 -91.000 HIS 103 0.900 52.289 15.917 15.483 -99.200 -91.000 TYR 104 0.840 52.866 20.438 9.728 -99.200 -91.000 TYR 121 0.840 50.508 14.026 30.713 -99.200 -91.000 PHE 133 1.000 54.452 5.663 18.932 -99.200 -91.000 TRP 135 1.040 63.417 11.613 18.919 -99.200 -91.000 TRP6 135 1.020 62.341 13.699 19.175 -99.200 -91.000 TYR 137 0.840 60.819 17.148 22.806 -99.200 -91.000 TYR 138 0.840 57.352 14.703 30.412 -99.200 -91.000 HIS 143 0.900 52.283 18.070 23.678 -99.200 -91.000 HIS 145 0.900 56.520 14.844 18.348 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1fA1 LYS 43 HA -0.01 -0.04 0.14 -0.75 4.32 3.66 3n1fA1 LYS 43 HB2 -0.01 -0.02 0.03 -0.04 1.87 1.83 3n1fA1 LYS 43 HB3 -0.02 0.00 -0.09 -0.04 1.79 1.65 3n1fA1 LYS 43 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 3n1fA1 LYS 43 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.43 3n1fA1 LYS 43 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 3n1fA1 LYS 43 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 3n1fA1 LYS 43 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 3n1fA1 LYS 43 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.93 3n1fA1 LEU 44 H -0.02 0.21 0.04 -0.55 8.37 8.05 3n1fA1 LEU 44 HA -0.01 0.07 0.56 -0.75 4.35 4.22 3n1fA1 LEU 44 HB2 -0.04 -0.00 0.15 -0.04 1.64 1.71 3n1fA1 LEU 44 HB3 -0.03 -0.04 -0.10 -0.04 1.64 1.43 3n1fA1 LEU 44 HG -0.04 0.01 -0.03 -0.04 1.64 1.53 3n1fA1 LEU 44 HD13 -0.10 -0.00 -0.04 -0.04 0.93 0.74 3n1fA1 LEU 44 HD23 -0.02 0.01 -0.13 -0.04 0.89 0.70 3n1fA1 VAL 45 H 0.00 0.22 0.13 -0.55 8.24 8.05 3n1fA1 VAL 45 HA 0.01 0.18 0.74 -0.75 4.13 4.31 3n1fA1 VAL 45 HB 0.01 -0.03 0.10 -0.04 2.12 2.15 3n1fA1 VAL 45 HG13 0.02 0.04 -0.11 -0.04 0.97 0.87 3n1fA1 VAL 45 HG23 0.00 0.03 -0.16 -0.04 0.95 0.78 3n1fA1 PRO 46 HA 0.05 0.04 0.16 -0.51 4.44 4.19 3n1fA1 PRO 46 HB2 0.10 0.11 -0.24 -0.04 2.28 2.21 3n1fA1 PRO 46 HB3 0.09 -0.08 -0.16 -0.04 2.02 1.82 3n1fA1 PRO 46 HG2 0.06 0.01 -0.05 -0.04 2.03 2.01 3n1fA1 PRO 46 HG3 0.06 0.02 0.00 -0.04 2.03 2.07 3n1fA1 PRO 46 HD2 0.03 0.08 0.20 -0.04 3.68 3.95 3n1fA1 PRO 46 HD3 0.04 0.18 0.12 -0.04 3.65 3.94 3n1fA1 LEU 47 H 0.07 0.35 0.21 -0.55 8.37 8.46 3n1fA1 LEU 47 HA 0.06 0.11 0.71 -0.75 4.35 4.48 3n1fA1 LEU 47 HB2 0.19 -0.07 0.02 -0.04 1.64 1.74 3n1fA1 LEU 47 HB3 0.11 0.02 0.04 -0.04 1.64 1.77 3n1fA1 LEU 47 HG 0.03 -0.09 -0.12 -0.04 1.64 1.41 3n1fA1 LEU 47 HD13 0.01 -0.01 -0.24 -0.04 0.93 0.65 3n1fA1 LEU 47 HD23 0.02 0.02 -0.11 -0.04 0.89 0.77 3n1fA1 ALA 48 H 0.06 0.13 0.12 -0.55 8.40 8.16 3n1fA1 ALA 48 HA 0.11 0.10 0.72 -0.75 4.34 4.52 3n1fA1 ALA 48 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 3n1fA1 TYR 49 H -0.07 0.10 0.12 -0.55 8.29 7.89 3n1fA1 TYR 49 HA -1.44 0.05 0.48 -0.75 4.56 2.90 3n1fA1 TYR 49 HB2 -0.55 -0.00 0.11 -0.04 3.06 2.58 3n1fA1 TYR 49 HB3 -0.26 -0.01 0.13 -0.04 2.98 2.79 3n1fA1 TYR 49 HD2 -0.39 0.02 -0.12 -0.04 7.15 6.61 3n1fA1 TYR 49 HE2 -0.11 -0.07 -0.12 -0.04 6.85 6.52 3n1fA1 LYS 50 H -0.48 0.51 0.27 -0.55 8.42 8.16 3n1fA1 LYS 50 HA -0.16 0.10 0.31 -0.75 4.32 3.82 3n1fA1 LYS 50 HB2 -0.38 0.21 0.02 -0.04 1.87 1.68 3n1fA1 LYS 50 HB3 -0.11 -0.06 0.11 -0.04 1.79 1.69 3n1fA1 LYS 50 HG2 -1.84 -0.09 -0.21 -0.04 1.46 -0.72 3n1fA1 LYS 50 HG3 -0.48 -0.04 -0.05 -0.04 1.46 0.84 3n1fA1 LYS 50 HD2 0.02 -0.06 0.05 -0.04 1.69 1.66 3n1fA1 LYS 50 HD3 -0.33 0.15 0.08 -0.04 1.68 1.54 3n1fA1 LYS 50 HE2 -0.19 -0.04 0.05 -0.04 2.99 2.77 3n1fA1 LYS 50 HE3 -0.10 -0.07 0.02 -0.04 2.99 2.80 3n1fA1 GLN 51 H -0.06 0.46 -0.46 -0.55 8.47 7.86 3n1fA1 GLN 51 HA -0.19 0.05 0.58 -0.75 4.36 4.04 3n1fA1 GLN 51 HB2 -0.06 -0.03 0.06 -0.04 2.15 2.07 3n1fA1 GLN 51 HB3 0.03 0.02 0.11 -0.04 2.02 2.13 3n1fA1 GLN 51 HG2 -0.09 0.05 -0.23 -0.04 2.40 2.09 3n1fA1 GLN 51 HG3 -0.16 0.02 0.07 -0.04 2.39 2.27 3n1fA1 GLN 51 HE21 -0.02 0.05 -0.03 -0.04 6.97 6.93 3n1fA1 GLN 51 HE22 -0.05 0.06 -0.07 -0.04 7.69 7.58 3n1fA1 PHE 52 H -0.63 0.21 0.23 -0.55 8.34 7.59 3n1fA1 PHE 52 HA -0.27 0.27 0.83 -0.75 4.62 4.70 3n1fA1 PHE 52 HB2 -1.19 0.07 0.04 -0.04 3.15 2.04 3n1fA1 PHE 52 HB3 -0.63 -0.10 0.06 -0.04 3.06 2.35 3n1fA1 PHE 52 HD2 0.01 0.18 -0.09 -0.04 7.28 7.34 3n1fA1 PHE 52 HE2 0.06 -0.03 -0.17 -0.04 7.38 7.19 3n1fA1 PHE 52 HZ 0.04 -0.03 -0.10 -0.04 7.32 7.19 3n1fA1 SER 53 H -0.29 0.61 0.31 -0.55 8.46 8.54 3n1fA1 SER 53 HA 0.02 -0.10 0.59 -0.75 4.49 4.25 3n1fA1 SER 53 HB2 -0.03 -0.02 -0.19 -0.04 3.95 3.66 3n1fA1 SER 53 HB3 -0.03 0.00 0.05 -0.04 3.93 3.91 3n1fA1 PRO 54 HA 0.09 0.06 0.37 -0.51 4.44 4.45 3n1fA1 PRO 54 HB2 0.16 -0.04 -0.09 -0.04 2.28 2.27 3n1fA1 PRO 54 HB3 0.11 0.07 0.11 -0.04 2.02 2.27 3n1fA1 PRO 54 HG2 0.33 -0.11 -0.06 -0.04 2.03 2.16 3n1fA1 PRO 54 HG3 0.18 0.24 0.09 -0.04 2.03 2.50 3n1fA1 PRO 54 HD2 0.41 0.11 0.38 -0.04 3.68 4.54 3n1fA1 PRO 54 HD3 0.18 0.18 0.30 -0.04 3.65 4.27 3n1fA1 ASN 55 H 0.08 0.13 0.08 -0.55 8.53 8.28 3n1fA1 ASN 55 HA 0.10 0.22 0.39 -0.75 4.76 4.72 3n1fA1 ASN 55 HB2 -0.11 0.06 0.19 -0.04 2.88 2.98 3n1fA1 ASN 55 HB3 -0.01 -0.04 0.25 -0.04 2.79 2.95 3n1fA1 ASN 55 HD21 -0.14 -0.02 0.05 -0.04 7.03 6.88 3n1fA1 ASN 55 HD22 -0.08 -0.01 0.09 -0.04 7.74 7.69 3n1fA1 VAL 56 H 0.58 0.72 -0.04 -0.55 8.24 8.95 3n1fA1 VAL 56 HA 0.24 0.10 0.54 -0.75 4.13 4.25 3n1fA1 VAL 56 HB 0.10 -0.04 0.04 -0.04 2.12 2.18 3n1fA1 VAL 56 HG13 0.12 -0.02 -0.31 -0.04 0.97 0.71 3n1fA1 VAL 56 HG23 0.18 0.02 -0.36 -0.04 0.95 0.75 3n1fA1 PRO 57 HA -0.28 0.09 0.37 -0.51 4.44 4.11 3n1fA1 PRO 57 HB2 -0.16 -0.10 -0.01 -0.04 2.28 1.97 3n1fA1 PRO 57 HB3 -0.18 0.05 0.07 -0.04 2.02 1.92 3n1fA1 PRO 57 HG2 -0.04 0.04 0.05 -0.04 2.03 2.04 3n1fA1 PRO 57 HG3 -0.02 0.09 0.05 -0.04 2.03 2.11 3n1fA1 PRO 57 HD2 0.01 0.06 0.15 -0.04 3.68 3.85 3n1fA1 PRO 57 HD3 0.08 0.18 0.17 -0.04 3.65 4.04 3n1fA1 GLU 58 H -1.16 0.14 0.15 -0.55 8.60 7.19 3n1fA1 GLU 58 HA -2.04 0.13 0.37 -0.75 4.29 2.00 3n1fA1 GLU 58 HB2 -3.36 0.04 0.09 -0.04 2.09 -1.18 3n1fA1 GLU 58 HB3 -0.99 -0.05 0.06 -0.04 1.99 0.96 3n1fA1 GLU 58 HG2 -0.46 0.07 -0.30 -0.04 2.34 1.62 3n1fA1 GLU 58 HG3 -0.66 0.03 -0.03 -0.04 2.34 1.64 3n1fA1 LYS 59 H -0.40 0.02 -0.35 -0.55 8.42 7.13 3n1fA1 LYS 59 HA -0.18 0.44 0.31 -0.75 4.32 4.14 3n1fA1 LYS 59 HB2 -0.18 -0.06 -0.02 -0.04 1.87 1.57 3n1fA1 LYS 59 HB3 -0.09 -0.06 -0.03 -0.04 1.79 1.57 3n1fA1 LYS 59 HG2 -0.11 0.30 -0.11 -0.04 1.46 1.50 3n1fA1 LYS 59 HG3 -0.27 -0.14 -0.18 -0.04 1.46 0.82 3n1fA1 LYS 59 HD2 -0.15 -0.02 -0.03 -0.04 1.69 1.46 3n1fA1 LYS 59 HD3 -0.05 -0.13 0.03 -0.04 1.68 1.49 3n1fA1 LYS 59 HE2 -0.08 0.04 0.01 -0.04 2.99 2.91 3n1fA1 LYS 59 HE3 -0.19 -0.10 -0.05 -0.04 2.99 2.60 3n1fA1 THR 60 H -0.19 0.44 -0.49 -0.55 8.28 7.49 3n1fA1 THR 60 HA -0.05 0.13 0.70 -0.75 4.39 4.41 3n1fA1 THR 60 HB -0.02 -0.11 0.09 -0.04 4.32 4.24 3n1fA1 THR 60 HG23 -0.05 -0.01 -0.01 -0.04 1.22 1.11 3n1fA1 LEU 61 H -0.01 0.15 0.12 -0.55 8.37 8.08 3n1fA1 LEU 61 HA -0.01 0.09 0.23 -0.75 4.35 3.91 3n1fA1 LEU 61 HB2 0.00 -0.05 0.12 -0.04 1.64 1.67 3n1fA1 LEU 61 HB3 0.01 0.08 -0.03 -0.04 1.64 1.66 3n1fA1 LEU 61 HG -0.01 -0.05 0.07 -0.04 1.64 1.61 3n1fA1 LEU 61 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 3n1fA1 LEU 61 HD23 -0.00 0.01 0.02 -0.04 0.89 0.89 3n1fA1 GLY 62 H 0.02 -0.02 -0.27 -0.55 8.43 7.61 3n1fA1 GLY 62 HA2 0.04 0.12 0.40 -0.51 4.01 4.05 3n1fA1 GLY 62 HA3 0.05 -0.05 0.24 -0.51 4.01 3.74 3n1fA1 ALA 63 H 0.02 0.18 -0.68 -0.55 8.40 7.37 3n1fA1 ALA 63 HA 0.16 0.39 0.88 -0.75 4.34 5.01 3n1fA1 ALA 63 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 3n1fA1 SER 64 H -0.10 0.46 0.19 -0.55 8.46 8.47 3n1fA1 SER 64 HA 0.04 0.06 0.52 -0.75 4.49 4.36 3n1fA1 SER 64 HB2 -0.07 0.04 -0.07 -0.04 3.95 3.81 3n1fA1 SER 64 HB3 0.03 0.09 -0.21 -0.04 3.93 3.80 3n1fA1 GLY 65 H -0.06 0.33 -0.20 -0.55 8.43 7.95 3n1fA1 GLY 65 HA2 -0.04 -0.02 -0.14 -0.51 4.01 3.30 3n1fA1 GLY 65 HA3 -0.01 0.03 0.33 -0.51 4.01 3.84 3n1fA1 ARG 66 H -0.01 0.04 0.10 -0.55 8.46 8.03 3n1fA1 ARG 66 HA -0.00 -0.00 0.26 -0.75 4.34 3.85 3n1fA1 ARG 66 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 3n1fA1 ARG 66 HB3 0.03 0.09 0.05 -0.04 1.80 1.92 3n1fA1 ARG 66 HG2 -0.01 0.03 0.04 -0.04 1.67 1.69 3n1fA1 ARG 66 HG3 -0.01 -0.04 0.07 -0.04 1.67 1.65 3n1fA1 ARG 66 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 3n1fA1 ARG 66 HD3 0.00 -0.02 0.02 -0.04 3.22 3.19 3n1fA1 TYR 67 H 0.14 0.08 0.15 -0.55 8.29 8.10 3n1fA1 TYR 67 HA 0.00 0.04 0.55 -0.75 4.56 4.40 3n1fA1 TYR 67 HB2 -0.02 0.11 0.13 -0.04 3.06 3.24 3n1fA1 TYR 67 HB3 -0.00 -0.01 0.11 -0.04 2.98 3.04 3n1fA1 TYR 67 HD2 0.03 0.06 -0.17 -0.04 7.15 7.03 3n1fA1 TYR 67 HE2 0.11 0.08 -0.18 -0.04 6.85 6.82 3n1fA1 GLU 68 H -0.25 0.14 0.13 -0.55 8.60 8.07 3n1fA1 GLU 68 HA -0.10 0.17 0.69 -0.75 4.29 4.30 3n1fA1 GLU 68 HB2 -0.10 0.02 0.05 -0.04 2.09 2.02 3n1fA1 GLU 68 HB3 -0.08 -0.01 0.12 -0.04 1.99 1.99 3n1fA1 GLU 68 HG2 -0.03 -0.00 -0.09 -0.04 2.34 2.18 3n1fA1 GLU 68 HG3 -0.03 0.18 -0.17 -0.04 2.34 2.27 3n1fA1 GLY 69 H -1.24 -0.05 -0.13 -0.55 8.43 6.46 3n1fA1 GLY 69 HA2 -0.42 -0.06 0.26 -0.51 4.01 3.27 3n1fA1 GLY 69 HA3 -0.20 0.27 0.77 -0.51 4.01 4.34 3n1fA1 LYS 70 H 0.02 0.07 0.08 -0.55 8.42 8.05 3n1fA1 LYS 70 HA 0.23 0.05 0.23 -0.75 4.32 4.08 3n1fA1 LYS 70 HB2 0.19 -0.06 0.08 -0.04 1.87 2.04 3n1fA1 LYS 70 HB3 0.07 -0.02 0.07 -0.04 1.79 1.88 3n1fA1 LYS 70 HG2 0.10 0.03 -0.37 -0.04 1.46 1.18 3n1fA1 LYS 70 HG3 0.03 0.02 0.04 -0.04 1.46 1.50 3n1fA1 LYS 70 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.53 3n1fA1 LYS 70 HD3 -0.15 0.03 -0.05 -0.04 1.68 1.47 3n1fA1 LYS 70 HE2 -0.17 -0.07 0.01 -0.04 2.99 2.72 3n1fA1 LYS 70 HE3 -0.16 0.02 -0.01 -0.04 2.99 2.79 3n1fA1 ILE 71 H 0.34 0.77 0.28 -0.55 8.25 9.09 3n1fA1 ILE 71 HA 0.16 0.04 0.90 -0.75 4.18 4.53 3n1fA1 ILE 71 HB 0.40 0.08 0.21 -0.04 1.89 2.54 3n1fA1 ILE 71 HG12 0.07 -0.07 -0.11 -0.04 1.49 1.34 3n1fA1 ILE 71 HG13 0.11 0.07 -0.07 -0.04 1.21 1.28 3n1fA1 ILE 71 HG23 0.14 -0.03 -0.33 -0.04 0.93 0.66 3n1fA1 ILE 71 HD13 0.02 0.03 -0.08 -0.04 0.88 0.81 3n1fA1 ALA 72 H 0.15 0.11 0.06 -0.55 8.40 8.18 3n1fA1 ALA 72 HA 0.36 0.24 0.92 -0.75 4.34 5.11 3n1fA1 ALA 72 HB3 0.07 -0.00 0.07 -0.04 1.41 1.51 3n1fA1 ARG 73 H 0.14 0.16 0.13 -0.55 8.46 8.34 3n1fA1 ARG 73 HA -1.47 0.13 0.27 -0.75 4.34 2.51 3n1fA1 ARG 73 HB2 0.08 -0.01 0.12 -0.04 1.90 2.05 3n1fA1 ARG 73 HB3 -0.13 -0.03 0.09 -0.04 1.80 1.69 3n1fA1 ARG 73 HG2 -0.39 0.03 -0.12 -0.04 1.67 1.16 3n1fA1 ARG 73 HG3 -0.75 0.04 0.04 -0.04 1.67 0.96 3n1fA1 ARG 73 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.12 3n1fA1 ARG 73 HD3 -0.05 0.04 -0.02 -0.04 3.22 3.15 3n1fA1 SER 74 H -0.11 -0.01 -0.28 -0.55 8.46 7.52 3n1fA1 SER 74 HA -0.13 0.22 0.58 -0.75 4.49 4.40 3n1fA1 SER 74 HB2 -0.04 0.04 0.11 -0.04 3.95 4.01 3n1fA1 SER 74 HB3 -0.07 -0.03 0.02 -0.04 3.93 3.81 3n1fA1 SER 75 H -0.04 0.44 -0.34 -0.55 8.46 7.97 3n1fA1 SER 75 HA 0.01 0.11 0.39 -0.75 4.49 4.25 3n1fA1 SER 75 HB2 0.04 -0.06 0.16 -0.04 3.95 4.05 3n1fA1 SER 75 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 3n1fA1 GLU 76 H 0.02 0.15 0.20 -0.55 8.60 8.42 3n1fA1 GLU 76 HA 0.02 0.16 0.46 -0.75 4.29 4.18 3n1fA1 GLU 76 HB2 0.01 -0.04 0.14 -0.04 2.09 2.16 3n1fA1 GLU 76 HB3 0.01 0.04 0.07 -0.04 1.99 2.07 3n1fA1 GLU 76 HG2 0.01 0.06 0.07 -0.04 2.34 2.43 3n1fA1 GLU 76 HG3 0.01 -0.03 0.12 -0.04 2.34 2.40 3n1fA1 ARG 77 H 0.03 0.02 -0.19 -0.55 8.46 7.78 3n1fA1 ARG 77 HA -0.00 0.12 0.37 -0.75 4.34 4.08 3n1fA1 ARG 77 HB2 0.04 -0.02 0.03 -0.04 1.90 1.90 3n1fA1 ARG 77 HB3 0.01 0.05 0.06 -0.04 1.80 1.88 3n1fA1 ARG 77 HG2 -0.00 0.04 -0.01 -0.04 1.67 1.65 3n1fA1 ARG 77 HG3 0.01 -0.09 0.03 -0.04 1.67 1.58 3n1fA1 ARG 77 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 3n1fA1 ARG 77 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 3n1fA1 PHE 78 H 0.14 0.38 -0.57 -0.55 8.34 7.74 3n1fA1 PHE 78 HA -0.21 -0.00 0.25 -0.75 4.62 3.90 3n1fA1 PHE 78 HB2 -0.10 0.05 0.01 -0.04 3.15 3.07 3n1fA1 PHE 78 HB3 -0.10 0.11 -0.04 -0.04 3.06 2.99 3n1fA1 PHE 78 HD2 -0.32 -0.01 -0.17 -0.04 7.28 6.74 3n1fA1 PHE 78 HE2 -0.99 -0.04 -0.07 -0.04 7.38 6.24 3n1fA1 PHE 78 HZ -0.32 -0.04 -0.05 -0.04 7.32 6.86 3n1fA1 LYS 79 H -0.00 0.28 -0.47 -0.55 8.42 7.67 3n1fA1 LYS 79 HA -0.15 0.10 0.30 -0.75 4.32 3.82 3n1fA1 LYS 79 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.91 3n1fA1 LYS 79 HB3 -0.03 0.03 0.05 -0.04 1.79 1.80 3n1fA1 LYS 79 HG2 -0.06 0.00 -0.02 -0.04 1.46 1.35 3n1fA1 LYS 79 HG3 -0.04 -0.01 0.08 -0.04 1.46 1.45 3n1fA1 LYS 79 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 3n1fA1 LYS 79 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.59 3n1fA1 LYS 79 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.91 3n1fA1 LYS 79 HE3 -0.02 0.00 0.01 -0.04 2.99 2.95 3n1fA1 GLU 80 H -0.12 0.37 -0.38 -0.55 8.60 7.93 3n1fA1 GLU 80 HA -0.10 0.10 0.54 -0.75 4.29 4.08 3n1fA1 GLU 80 HB2 -0.06 -0.10 0.16 -0.04 2.09 2.05 3n1fA1 GLU 80 HB3 -0.06 -0.05 0.06 -0.04 1.99 1.90 3n1fA1 GLU 80 HG2 -0.09 0.43 0.07 -0.04 2.34 2.71 3n1fA1 GLU 80 HG3 -0.07 -0.08 -0.09 -0.04 2.34 2.06 3n1fA1 LEU 81 H -0.36 0.42 -0.40 -0.55 8.37 7.49 3n1fA1 LEU 81 HA -0.20 0.17 0.78 -0.75 4.35 4.35 3n1fA1 LEU 81 HB2 -0.82 0.13 0.03 -0.04 1.64 0.94 3n1fA1 LEU 81 HB3 -0.42 -0.13 -0.07 -0.04 1.64 0.98 3n1fA1 LEU 81 HG -0.38 0.02 -0.15 -0.04 1.64 1.09 3n1fA1 LEU 81 HD13 -0.85 -0.02 -0.18 -0.04 0.93 -0.16 3n1fA1 LEU 81 HD23 -0.12 0.02 -0.32 -0.04 0.89 0.44 3n1fA1 THR 82 H -0.15 0.52 0.28 -0.55 8.28 8.39 3n1fA1 THR 82 HA -0.18 0.20 0.71 -0.75 4.39 4.37 3n1fA1 THR 82 HB -0.06 0.03 0.06 -0.04 4.32 4.31 3n1fA1 THR 82 HG23 -0.09 -0.00 -0.18 -0.04 1.22 0.90 3n1fA1 PRO 83 HA -0.22 0.13 0.21 -0.51 4.44 4.05 3n1fA1 PRO 83 HB2 -0.25 -0.00 -0.12 -0.04 2.28 1.87 3n1fA1 PRO 83 HB3 -0.27 0.01 -0.04 -0.04 2.02 1.68 3n1fA1 PRO 83 HG2 0.10 0.02 0.04 -0.04 2.03 2.16 3n1fA1 PRO 83 HG3 -0.06 0.04 0.00 -0.04 2.03 1.97 3n1fA1 PRO 83 HD2 -0.02 0.09 0.18 -0.04 3.68 3.88 3n1fA1 PRO 83 HD3 -0.11 0.19 0.18 -0.04 3.65 3.87 3n1fA1 ASN 84 H -0.28 0.64 0.33 -0.55 8.53 8.67 3n1fA1 ASN 84 HA -0.03 0.06 0.81 -0.75 4.76 4.84 3n1fA1 ASN 84 HB2 0.02 0.09 0.14 -0.04 2.88 3.08 3n1fA1 ASN 84 HB3 0.01 -0.01 0.23 -0.04 2.79 2.98 3n1fA1 ASN 84 HD21 0.12 0.00 -0.02 -0.04 7.03 7.10 3n1fA1 ASN 84 HD22 0.14 0.02 0.02 -0.04 7.74 7.87 3n1fA1 TYR 85 H 0.10 0.20 0.08 -0.55 8.29 8.11 3n1fA1 TYR 85 HA -0.02 0.22 0.77 -0.75 4.56 4.77 3n1fA1 TYR 85 HB2 -0.01 0.02 0.04 -0.04 3.06 3.07 3n1fA1 TYR 85 HB3 0.01 -0.00 0.16 -0.04 2.98 3.11 3n1fA1 TYR 85 HD2 -0.03 0.06 -0.06 -0.04 7.15 7.08 3n1fA1 TYR 85 HE2 -0.04 -0.01 -0.05 -0.04 6.85 6.71 3n1fA1 ASN 86 H 0.16 0.04 -0.21 -0.55 8.53 7.98 3n1fA1 ASN 86 HA 0.11 0.10 0.50 -0.75 4.76 4.72 3n1fA1 ASN 86 HB2 0.11 0.01 0.08 -0.04 2.88 3.05 3n1fA1 ASN 86 HB3 0.17 0.02 0.04 -0.04 2.79 2.97 3n1fA1 ASN 86 HD21 0.05 0.07 -0.00 -0.04 7.03 7.10 3n1fA1 ASN 86 HD22 0.07 0.02 -0.03 -0.04 7.74 7.76 3n1fA1 PRO 87 HA 0.11 0.15 0.44 -0.51 4.44 4.63 3n1fA1 PRO 87 HB2 0.05 0.02 -0.07 -0.04 2.28 2.24 3n1fA1 PRO 87 HB3 0.07 0.03 0.12 -0.04 2.02 2.20 3n1fA1 PRO 87 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 3n1fA1 PRO 87 HG3 0.06 0.06 0.11 -0.04 2.03 2.22 3n1fA1 PRO 87 HD2 0.07 0.02 0.22 -0.04 3.68 3.96 3n1fA1 PRO 87 HD3 0.09 0.25 0.31 -0.04 3.65 4.26 3n1fA1 ASP 88 H 0.07 0.03 -0.35 -0.55 8.40 7.61 3n1fA1 ASP 88 HA 0.04 0.10 0.43 -0.75 4.63 4.45 3n1fA1 ASP 88 HB2 0.04 -0.02 -0.06 -0.04 2.71 2.63 3n1fA1 ASP 88 HB3 0.03 0.01 0.05 -0.04 2.70 2.75 3n1fA1 ILE 89 H 0.07 0.40 -0.55 -0.55 8.25 7.62 3n1fA1 ILE 89 HA -0.09 0.24 0.92 -0.75 4.18 4.50 3n1fA1 ILE 89 HB -0.01 0.05 -0.07 -0.04 1.89 1.82 3n1fA1 ILE 89 HG12 -0.04 0.04 -0.18 -0.04 1.49 1.26 3n1fA1 ILE 89 HG13 0.03 -0.17 -0.40 -0.04 1.21 0.63 3n1fA1 ILE 89 HG23 -0.71 -0.01 -0.29 -0.04 0.93 -0.12 3n1fA1 ILE 89 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 3n1fA1 ILE 90 H -0.16 0.64 0.27 -0.55 8.25 8.45 3n1fA1 ILE 90 HA 0.01 0.14 0.76 -0.75 4.18 4.34 3n1fA1 ILE 90 HB -0.08 -0.05 0.13 -0.04 1.89 1.86 3n1fA1 ILE 90 HG12 0.01 0.04 -0.06 -0.04 1.49 1.44 3n1fA1 ILE 90 HG13 -0.02 0.03 -0.17 -0.04 1.21 1.01 3n1fA1 ILE 90 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 3n1fA1 ILE 90 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3n1fA1 PHE 91 H 0.21 0.25 0.09 -0.55 8.34 8.35 3n1fA1 PHE 91 HA 0.01 0.19 1.03 -0.75 4.62 5.10 3n1fA1 PHE 91 HB2 0.01 0.04 0.07 -0.04 3.15 3.23 3n1fA1 PHE 91 HB3 0.01 -0.19 -0.08 -0.04 3.06 2.75 3n1fA1 PHE 91 HD2 0.01 -0.02 -0.21 -0.04 7.28 7.01 3n1fA1 PHE 91 HE2 0.00 0.09 -0.10 -0.04 7.38 7.33 3n1fA1 PHE 91 HZ -0.01 -0.06 -0.06 -0.04 7.32 7.15 3n1fA1 LYS 92 H 0.08 0.86 0.30 -0.55 8.42 9.09 3n1fA1 LYS 92 HA 0.05 0.10 0.27 -0.75 4.32 3.99 3n1fA1 LYS 92 HB2 0.02 0.06 0.14 -0.04 1.87 2.04 3n1fA1 LYS 92 HB3 0.05 -0.02 0.33 -0.04 1.79 2.11 3n1fA1 LYS 92 HG2 0.03 -0.21 -0.14 -0.04 1.46 1.10 3n1fA1 LYS 92 HG3 0.02 0.07 0.03 -0.04 1.46 1.54 3n1fA1 LYS 92 HD2 -0.00 0.03 0.02 -0.04 1.69 1.70 3n1fA1 LYS 92 HD3 0.00 0.05 0.10 -0.04 1.68 1.80 3n1fA1 LYS 92 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 3n1fA1 LYS 92 HE3 0.00 -0.09 0.01 -0.04 2.99 2.87 3n1fA1 ASP 93 H 0.12 0.08 -0.06 -0.55 8.40 7.99 3n1fA1 ASP 93 HA 0.08 -0.19 0.34 -0.75 4.63 4.11 3n1fA1 ASP 93 HB2 0.10 0.07 -0.13 -0.04 2.71 2.71 3n1fA1 ASP 93 HB3 0.07 0.31 0.06 -0.04 2.70 3.11 3n1fA1 GLU 94 H 0.04 0.11 -0.17 -0.55 8.60 8.04 3n1fA1 GLU 94 HA 0.03 0.22 0.53 -0.75 4.29 4.31 3n1fA1 GLU 94 HB2 0.01 0.07 0.10 -0.04 2.09 2.22 3n1fA1 GLU 94 HB3 0.02 0.04 0.07 -0.04 1.99 2.07 3n1fA1 GLU 94 HG2 0.02 0.01 -0.24 -0.04 2.34 2.09 3n1fA1 GLU 94 HG3 -0.01 0.05 -0.03 -0.04 2.34 2.31 3n1fA1 GLU 95 H 0.05 -0.10 -0.29 -0.55 8.60 7.72 3n1fA1 GLU 95 HA 0.03 0.17 0.46 -0.75 4.29 4.19 3n1fA1 GLU 95 HB2 0.06 -0.26 0.00 -0.04 2.09 1.86 3n1fA1 GLU 95 HB3 0.05 0.10 -0.00 -0.04 1.99 2.10 3n1fA1 GLU 95 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 3n1fA1 GLU 95 HG3 0.03 0.10 0.00 -0.04 2.34 2.44 3n1fA1 ASN 96 H 0.05 0.32 -0.34 -0.55 8.53 8.01 3n1fA1 ASN 96 HA 0.05 0.06 0.31 -0.75 4.76 4.42 3n1fA1 ASN 96 HB2 0.03 0.17 -0.17 -0.04 2.88 2.87 3n1fA1 ASN 96 HB3 0.04 -0.02 0.21 -0.04 2.79 2.97 3n1fA1 ASN 96 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.99 3n1fA1 ASN 96 HD22 0.02 0.01 -0.11 -0.04 7.74 7.62 3n1fA1 THR 97 H 0.07 -0.25 -0.12 -0.55 8.28 7.43 3n1fA1 THR 97 HA 0.07 0.32 0.80 -0.75 4.39 4.82 3n1fA1 THR 97 HB 0.13 0.07 0.04 -0.04 4.32 4.51 3n1fA1 THR 97 HG23 0.07 0.10 -0.21 -0.04 1.22 1.14 3n1fA1 GLY 98 H 0.06 -0.06 0.10 -0.55 8.43 7.99 3n1fA1 GLY 98 HA2 -0.00 0.04 0.32 -0.51 4.01 3.86 3n1fA1 GLY 98 HA3 0.03 0.29 0.53 -0.51 4.01 4.34 3n1fA1 ALA 99 H 0.15 -0.02 -0.25 -0.55 8.40 7.74 3n1fA1 ALA 99 HA 0.42 0.17 0.30 -0.75 4.34 4.48 3n1fA1 ALA 99 HB3 0.27 0.02 0.03 -0.04 1.41 1.70 3n1fA1 ASP 100 H 0.12 -0.07 -0.20 -0.55 8.40 7.69 3n1fA1 ASP 100 HA 0.19 -0.06 0.39 -0.75 4.63 4.39 3n1fA1 ASP 100 HB2 0.18 -0.02 -0.04 -0.04 2.71 2.79 3n1fA1 ASP 100 HB3 0.32 0.12 -0.12 -0.04 2.70 2.98 3n1fA1 ARG 101 H -0.15 0.23 -0.37 -0.55 8.46 7.62 3n1fA1 ARG 101 HA -0.71 0.10 0.62 -0.75 4.34 3.60 3n1fA1 ARG 101 HB2 -0.39 0.20 0.08 -0.04 1.90 1.76 3n1fA1 ARG 101 HB3 -0.66 -0.12 0.13 -0.04 1.80 1.11 3n1fA1 ARG 101 HG2 -1.82 0.13 0.06 -0.04 1.67 0.00 3n1fA1 ARG 101 HG3 -0.61 -0.21 0.01 -0.04 1.67 0.81 3n1fA1 ARG 101 HD2 -0.57 -0.03 0.00 -0.04 3.22 2.58 3n1fA1 ARG 101 HD3 -1.29 0.12 -0.08 -0.04 3.22 1.93 3n1fA1 LEU 102 H 0.07 0.47 -0.21 -0.55 8.37 8.15 3n1fA1 LEU 102 HA -0.13 0.18 0.31 -0.75 4.35 3.96 3n1fA1 LEU 102 HB2 0.15 0.04 0.14 -0.04 1.64 1.93 3n1fA1 LEU 102 HB3 -0.32 -0.00 -0.10 -0.04 1.64 1.18 3n1fA1 LEU 102 HG -0.05 0.01 -0.10 -0.04 1.64 1.45 3n1fA1 LEU 102 HD13 -0.18 -0.02 -0.09 -0.04 0.93 0.60 3n1fA1 LEU 102 HD23 -0.28 0.02 -0.36 -0.04 0.89 0.23 3n1fA1 MET 103 H -0.09 0.44 0.35 -0.55 8.47 8.61 3n1fA1 MET 103 HA 0.05 0.04 0.71 -0.75 4.52 4.57 3n1fA1 MET 103 HB2 0.07 -0.05 0.13 -0.04 2.15 2.26 3n1fA1 MET 103 HB3 0.11 0.08 -0.18 -0.04 2.03 1.99 3n1fA1 MET 103 HG2 0.01 0.14 -0.08 -0.04 2.63 2.66 3n1fA1 MET 103 HG3 0.02 0.05 -0.14 -0.04 2.56 2.45 3n1fA1 MET 103 HE3 0.22 0.03 -0.12 -0.04 2.10 2.18 3n1fA1 THR 104 H 0.02 0.50 0.32 -0.55 8.28 8.58 3n1fA1 THR 104 HA -0.05 0.32 0.77 -0.75 4.39 4.67 3n1fA1 THR 104 HB -0.02 -0.12 0.24 -0.04 4.32 4.38 3n1fA1 THR 104 HG23 -0.00 0.06 0.03 -0.04 1.22 1.27 3n1fA1 GLN 105 H -0.04 0.22 0.24 -0.55 8.47 8.35 3n1fA1 GLN 105 HA -0.03 0.13 0.44 -0.75 4.36 4.15 3n1fA1 GLN 105 HB2 -0.03 0.09 0.16 -0.04 2.15 2.33 3n1fA1 GLN 105 HB3 -0.03 -0.02 0.15 -0.04 2.02 2.09 3n1fA1 GLN 105 HG2 -0.02 0.03 0.01 -0.04 2.40 2.38 3n1fA1 GLN 105 HG3 -0.03 -0.02 -0.13 -0.04 2.39 2.16 3n1fA1 GLN 105 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.94 3n1fA1 GLN 105 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.62 3n1fA1 ARG 106 H -0.03 0.10 -0.07 -0.55 8.46 7.91 3n1fA1 ARG 106 HA -0.05 0.10 0.34 -0.75 4.34 3.98 3n1fA1 ARG 106 HB2 -0.03 0.01 0.06 -0.04 1.90 1.90 3n1fA1 ARG 106 HB3 -0.02 0.03 0.05 -0.04 1.80 1.81 3n1fA1 ARG 106 HG2 -0.06 -0.03 -0.12 -0.04 1.67 1.42 3n1fA1 ARG 106 HG3 -0.06 0.01 0.05 -0.04 1.67 1.63 3n1fA1 ARG 106 HD2 -0.02 -0.00 -0.04 -0.04 3.22 3.11 3n1fA1 ARG 106 HD3 -0.01 0.27 -0.04 -0.04 3.22 3.40 3n1fA1 CYS 107 H -0.01 0.03 -0.36 -0.55 8.50 7.61 3n1fA1 CYS 107 HA -0.06 0.06 0.29 -0.75 4.58 4.12 3n1fA1 CYS 107 HB2 0.05 -0.02 0.09 -0.04 2.97 3.05 3n1fA1 CYS 107 HB3 0.05 0.12 0.08 -0.04 2.97 3.18 3n1fA1 LYS 108 H -0.00 0.59 -0.17 -0.55 8.42 8.29 3n1fA1 LYS 108 HA 0.05 -0.01 0.40 -0.75 4.32 4.01 3n1fA1 LYS 108 HB2 0.01 0.06 0.03 -0.04 1.87 1.93 3n1fA1 LYS 108 HB3 -0.01 0.10 0.15 -0.04 1.79 1.99 3n1fA1 LYS 108 HG2 0.01 0.01 -0.38 -0.04 1.46 1.06 3n1fA1 LYS 108 HG3 0.04 -0.10 -0.04 -0.04 1.46 1.32 3n1fA1 LYS 108 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.61 3n1fA1 LYS 108 HD3 0.01 -0.05 -0.05 -0.04 1.68 1.55 3n1fA1 LYS 108 HE2 0.01 -0.09 -0.09 -0.04 2.99 2.78 3n1fA1 LYS 108 HE3 -0.02 0.10 -0.15 -0.04 2.99 2.88 3n1fA1 ASP 109 H -0.04 0.61 -0.12 -0.55 8.40 8.29 3n1fA1 ASP 109 HA -0.03 -0.02 0.47 -0.75 4.63 4.30 3n1fA1 ASP 109 HB2 -0.07 0.10 0.15 -0.04 2.71 2.85 3n1fA1 ASP 109 HB3 -0.06 -0.01 0.00 -0.04 2.70 2.60 3n1fA1 ARG 110 H -0.21 0.51 -0.13 -0.55 8.46 8.08 3n1fA1 ARG 110 HA -0.23 0.19 0.50 -0.75 4.34 4.05 3n1fA1 ARG 110 HB2 -1.18 -0.01 0.02 -0.04 1.90 0.68 3n1fA1 ARG 110 HB3 -1.25 -0.05 -0.17 -0.04 1.80 0.28 3n1fA1 ARG 110 HG2 -0.32 0.14 0.01 -0.04 1.67 1.46 3n1fA1 ARG 110 HG3 -0.47 0.01 -0.30 -0.04 1.67 0.88 3n1fA1 ARG 110 HD2 -0.19 0.29 0.12 -0.04 3.22 3.40 3n1fA1 ARG 110 HD3 -0.17 -0.14 -0.08 -0.04 3.22 2.79 3n1fA1 LEU 111 H -0.07 0.65 -0.16 -0.55 8.37 8.24 3n1fA1 LEU 111 HA 0.31 -0.02 0.34 -0.75 4.35 4.23 3n1fA1 LEU 111 HB2 0.24 0.12 0.06 -0.04 1.64 2.02 3n1fA1 LEU 111 HB3 0.12 0.07 0.08 -0.04 1.64 1.87 3n1fA1 LEU 111 HG 0.09 -0.06 -0.11 -0.04 1.64 1.52 3n1fA1 LEU 111 HD13 0.15 -0.02 -0.08 -0.04 0.93 0.94 3n1fA1 LEU 111 HD23 0.15 -0.01 -0.10 -0.04 0.89 0.90 3n1fA1 ASN 112 H 0.02 0.61 -0.20 -0.55 8.53 8.41 3n1fA1 ASN 112 HA 0.05 -0.03 0.34 -0.75 4.76 4.36 3n1fA1 ASN 112 HB2 0.01 0.14 0.16 -0.04 2.88 3.15 3n1fA1 ASN 112 HB3 0.03 -0.07 0.04 -0.04 2.79 2.74 3n1fA1 ASN 112 HD21 0.04 -0.08 -0.04 -0.04 7.03 6.91 3n1fA1 ASN 112 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 3n1fA1 SER 113 H -0.01 0.54 -0.14 -0.55 8.46 8.31 3n1fA1 SER 113 HA 0.01 -0.02 0.51 -0.75 4.49 4.23 3n1fA1 SER 113 HB2 -0.02 0.22 0.23 -0.04 3.95 4.33 3n1fA1 SER 113 HB3 -0.00 -0.06 0.07 -0.04 3.93 3.90 3n1fA1 LEU 114 H 0.07 0.59 -0.17 -0.55 8.37 8.31 3n1fA1 LEU 114 HA 0.07 0.02 0.37 -0.75 4.35 4.05 3n1fA1 LEU 114 HB2 0.24 0.07 0.05 -0.04 1.64 1.96 3n1fA1 LEU 114 HB3 0.17 0.12 0.10 -0.04 1.64 1.99 3n1fA1 LEU 114 HG 0.08 -0.07 -0.23 -0.04 1.64 1.38 3n1fA1 LEU 114 HD13 0.08 -0.00 -0.23 -0.04 0.93 0.74 3n1fA1 LEU 114 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.80 3n1fA1 ALA 115 H 0.06 0.56 -0.25 -0.55 8.40 8.22 3n1fA1 ALA 115 HA 0.04 -0.09 0.44 -0.75 4.34 3.98 3n1fA1 ALA 115 HB3 0.03 0.06 0.06 -0.04 1.41 1.52 3n1fA1 ILE 116 H 0.03 0.44 -0.25 -0.55 8.25 7.92 3n1fA1 ILE 116 HA 0.02 0.01 0.45 -0.75 4.18 3.91 3n1fA1 ILE 116 HB 0.01 0.24 0.20 -0.04 1.89 2.30 3n1fA1 ILE 116 HG12 0.02 -0.06 0.04 -0.04 1.49 1.44 3n1fA1 ILE 116 HG13 0.02 0.07 0.09 -0.04 1.21 1.35 3n1fA1 ILE 116 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.76 3n1fA1 ILE 116 HD13 0.01 -0.01 0.01 -0.04 0.88 0.84 3n1fA1 SER 117 H 0.02 0.44 -0.09 -0.55 8.46 8.29 3n1fA1 SER 117 HA -0.03 0.03 0.33 -0.75 4.49 4.07 3n1fA1 SER 117 HB2 -0.04 -0.04 0.06 -0.04 3.95 3.88 3n1fA1 SER 117 HB3 -0.00 0.05 0.07 -0.04 3.93 4.01 3n1fA1 VAL 118 H 0.06 0.60 -0.23 -0.55 8.24 8.12 3n1fA1 VAL 118 HA 0.15 -0.02 0.45 -0.75 4.13 3.96 3n1fA1 VAL 118 HB 0.11 0.13 0.13 -0.04 2.12 2.45 3n1fA1 VAL 118 HG13 0.30 0.01 -0.40 -0.04 0.97 0.85 3n1fA1 VAL 118 HG23 0.17 0.03 -0.03 -0.04 0.95 1.08 3n1fA1 MET 119 H 0.06 0.45 -0.09 -0.55 8.47 8.34 3n1fA1 MET 119 HA 0.11 0.25 0.46 -0.75 4.52 4.58 3n1fA1 MET 119 HB2 0.04 0.08 0.18 -0.04 2.15 2.41 3n1fA1 MET 119 HB3 0.04 -0.11 0.05 -0.04 2.03 1.98 3n1fA1 MET 119 HG2 0.06 0.11 0.15 -0.04 2.63 2.91 3n1fA1 MET 119 HG3 0.06 0.12 0.24 -0.04 2.56 2.94 3n1fA1 MET 119 HE3 0.03 -0.02 -0.01 -0.04 2.10 2.07 3n1fA1 ASN 120 H -0.00 0.50 -0.17 -0.55 8.53 8.31 3n1fA1 ASN 120 HA -0.02 0.02 0.54 -0.75 4.76 4.55 3n1fA1 ASN 120 HB2 -0.05 0.05 0.08 -0.04 2.88 2.92 3n1fA1 ASN 120 HB3 -0.06 -0.06 0.01 -0.04 2.79 2.64 3n1fA1 ASN 120 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.87 3n1fA1 ASN 120 HD22 -0.02 -0.02 -0.07 -0.04 7.74 7.58 3n1fA1 GLN 121 H -0.14 0.39 -0.30 -0.55 8.47 7.87 3n1fA1 GLN 121 HA -0.36 0.02 0.48 -0.75 4.36 3.74 3n1fA1 GLN 121 HB2 -0.59 -0.01 0.08 -0.04 2.15 1.59 3n1fA1 GLN 121 HB3 -0.91 0.04 0.15 -0.04 2.02 1.26 3n1fA1 GLN 121 HG2 -2.39 -0.10 -0.06 -0.04 2.40 -0.20 3n1fA1 GLN 121 HG3 -2.29 0.00 -0.29 -0.04 2.39 -0.23 3n1fA1 GLN 121 HE21 -0.28 -0.02 0.04 -0.04 6.97 6.67 3n1fA1 GLN 121 HE22 -0.56 -0.03 0.02 -0.04 7.69 7.08 3n1fA1 TRP 122 H 0.09 0.52 -0.12 -0.55 7.97 7.91 3n1fA1 TRP 122 HA 0.00 0.20 0.90 -0.75 4.62 4.96 3n1fA1 TRP 122 HB2 0.00 -0.03 0.11 -0.04 3.23 3.27 3n1fA1 TRP 122 HB3 0.00 -0.01 -0.03 -0.04 3.23 3.15 3n1fA1 TRP 122 HD1 0.00 0.04 -0.02 -0.04 7.22 7.20 3n1fA1 TRP 122 HE1 -0.00 -0.01 -0.03 -0.04 10.20 10.12 3n1fA1 TRP 122 HE3 0.01 0.13 0.01 -0.04 7.59 7.70 3n1fA1 TRP 122 HZ2 0.00 -0.03 0.02 -0.04 7.44 7.38 3n1fA1 TRP 122 HZ3 0.00 -0.03 -0.05 -0.04 7.13 7.01 3n1fA1 TRP 122 HH2 0.01 -0.06 -0.12 -0.04 7.19 6.98 3n1fA1 PRO 123 HA 0.07 0.08 0.44 -0.51 4.44 4.52 3n1fA1 PRO 123 HB2 0.07 -0.04 0.13 -0.04 2.28 2.40 3n1fA1 PRO 123 HB3 0.05 -0.00 0.09 -0.04 2.02 2.11 3n1fA1 PRO 123 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 3n1fA1 PRO 123 HG3 0.03 0.09 0.05 -0.04 2.03 2.17 3n1fA1 PRO 123 HD2 0.12 0.03 0.21 -0.04 3.68 4.00 3n1fA1 PRO 123 HD3 0.04 0.33 -0.11 -0.04 3.65 3.88 3n1fA1 GLY 124 H 0.07 0.19 0.26 -0.55 8.43 8.39 3n1fA1 GLY 124 HA2 0.04 -0.02 0.34 -0.51 4.01 3.87 3n1fA1 GLY 124 HA3 0.04 0.05 0.45 -0.51 4.01 4.05 3n1fA1 VAL 125 H 0.13 0.68 -0.13 -0.55 8.24 8.37 3n1fA1 VAL 125 HA 0.03 0.02 0.77 -0.75 4.13 4.20 3n1fA1 VAL 125 HB 0.25 0.23 0.07 -0.04 2.12 2.64 3n1fA1 VAL 125 HG13 -0.07 -0.07 -0.04 -0.04 0.97 0.75 3n1fA1 VAL 125 HG23 -0.01 0.02 -0.16 -0.04 0.95 0.76 3n1fA1 LYS 126 H 0.02 0.04 0.20 -0.55 8.42 8.12 3n1fA1 LYS 126 HA 0.06 0.23 0.85 -0.75 4.32 4.71 3n1fA1 LYS 126 HB2 0.01 -0.10 -0.00 -0.04 1.87 1.74 3n1fA1 LYS 126 HB3 0.00 0.21 0.06 -0.04 1.79 2.03 3n1fA1 LYS 126 HG2 0.03 0.08 -0.00 -0.04 1.46 1.53 3n1fA1 LYS 126 HG3 0.04 -0.06 -0.49 -0.04 1.46 0.91 3n1fA1 LYS 126 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.57 3n1fA1 LYS 126 HD3 0.02 -0.06 -0.10 -0.04 1.68 1.50 3n1fA1 LYS 126 HE2 0.01 -0.06 -0.29 -0.04 2.99 2.61 3n1fA1 LYS 126 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.87 3n1fA1 LEU 127 H 0.02 0.28 0.23 -0.55 8.37 8.36 3n1fA1 LEU 127 HA -0.01 0.08 0.72 -0.75 4.35 4.37 3n1fA1 LEU 127 HB2 0.02 0.03 0.08 -0.04 1.64 1.74 3n1fA1 LEU 127 HB3 -0.03 0.05 0.18 -0.04 1.64 1.80 3n1fA1 LEU 127 HG -0.10 -0.03 -0.31 -0.04 1.64 1.15 3n1fA1 LEU 127 HD13 -0.04 0.02 -0.03 -0.04 0.93 0.84 3n1fA1 LEU 127 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.71 3n1fA1 ARG 128 H -0.09 0.61 0.34 -0.55 8.46 8.77 3n1fA1 ARG 128 HA -0.17 0.29 0.96 -0.75 4.34 4.67 3n1fA1 ARG 128 HB2 -0.06 0.02 -0.19 -0.04 1.90 1.63 3n1fA1 ARG 128 HB3 -0.07 -0.05 -0.21 -0.04 1.80 1.43 3n1fA1 ARG 128 HG2 -0.06 -0.13 -0.41 -0.04 1.67 1.03 3n1fA1 ARG 128 HG3 -0.07 0.06 -0.23 -0.04 1.67 1.40 3n1fA1 ARG 128 HD2 -0.02 0.03 -0.14 -0.04 3.22 3.05 3n1fA1 ARG 128 HD3 -0.03 0.03 -0.16 -0.04 3.22 3.02 3n1fA1 VAL 129 H -0.27 0.81 0.33 -0.55 8.24 8.56 3n1fA1 VAL 129 HA -0.09 0.22 1.00 -0.75 4.13 4.51 3n1fA1 VAL 129 HB -0.32 -0.02 0.15 -0.04 2.12 1.89 3n1fA1 VAL 129 HG13 0.14 0.02 -0.21 -0.04 0.97 0.87 3n1fA1 VAL 129 HG23 -0.19 0.02 -0.13 -0.04 0.95 0.61 3n1fA1 THR 130 H -0.05 0.53 0.30 -0.55 8.28 8.51 3n1fA1 THR 130 HA 0.01 0.02 0.87 -0.75 4.39 4.53 3n1fA1 THR 130 HB -0.04 -0.03 0.00 -0.04 4.32 4.21 3n1fA1 THR 130 HG23 -0.04 0.02 -0.10 -0.04 1.22 1.06 3n1fA1 GLU 131 H 0.02 0.39 0.27 -0.55 8.60 8.74 3n1fA1 GLU 131 HA 0.08 0.01 0.64 -0.75 4.29 4.27 3n1fA1 GLU 131 HB2 -0.04 -0.09 0.09 -0.04 2.09 2.02 3n1fA1 GLU 131 HB3 -0.10 0.12 -0.08 -0.04 1.99 1.89 3n1fA1 GLU 131 HG2 0.03 0.03 -0.41 -0.04 2.34 1.95 3n1fA1 GLU 131 HG3 0.12 -0.02 -0.10 -0.04 2.34 2.30 3n1fA1 GLY 132 H 0.15 0.03 0.02 -0.55 8.43 8.08 3n1fA1 GLY 132 HA2 0.19 0.24 1.01 -0.51 4.01 4.94 3n1fA1 GLY 132 HA3 0.22 0.24 0.55 -0.51 4.01 4.51 3n1fA1 TRP 133 H 0.35 0.57 0.30 -0.55 7.97 8.64 3n1fA1 TRP 133 HA 0.11 0.17 0.82 -0.75 4.62 4.97 3n1fA1 TRP 133 HB2 0.06 0.02 0.07 -0.04 3.23 3.34 3n1fA1 TRP 133 HB3 0.07 0.08 0.15 -0.04 3.23 3.50 3n1fA1 TRP 133 HD1 0.12 -0.17 -0.18 -0.04 7.22 6.95 3n1fA1 TRP 133 HE1 0.18 0.37 0.10 -0.04 10.20 10.81 3n1fA1 TRP 133 HE3 0.13 0.01 -0.08 -0.04 7.59 7.61 3n1fA1 TRP 133 HZ2 0.10 -0.00 0.00 -0.04 7.44 7.50 3n1fA1 TRP 133 HZ3 0.15 -0.05 -0.08 -0.04 7.13 7.11 3n1fA1 TRP 133 HH2 0.23 0.08 -0.18 -0.04 7.19 7.28 3n1fA1 ASP 134 H -0.51 0.43 0.15 -0.55 8.40 7.92 3n1fA1 ASP 134 HA -0.38 0.07 0.90 -0.75 4.63 4.47 3n1fA1 ASP 134 HB2 -0.12 0.12 -0.18 -0.04 2.71 2.49 3n1fA1 ASP 134 HB3 -0.05 -0.02 -0.07 -0.04 2.70 2.52 3n1fA1 GLU 135 H -0.47 0.10 0.16 -0.55 8.60 7.84 3n1fA1 GLU 135 HA -0.36 0.23 0.72 -0.75 4.29 4.13 3n1fA1 GLU 135 HB2 -0.15 0.03 0.17 -0.04 2.09 2.10 3n1fA1 GLU 135 HB3 -0.61 0.08 0.03 -0.04 1.99 1.45 3n1fA1 GLU 135 HG2 -0.43 -0.07 0.01 -0.04 2.34 1.81 3n1fA1 GLU 135 HG3 -0.13 0.04 -0.11 -0.04 2.34 2.10 3n1fA1 ASP 136 H -0.14 -0.04 0.10 -0.55 8.40 7.77 3n1fA1 ASP 136 HA -0.04 0.19 0.51 -0.75 4.63 4.54 3n1fA1 ASP 136 HB2 0.03 -0.12 0.07 -0.04 2.71 2.65 3n1fA1 ASP 136 HB3 0.08 0.10 0.00 -0.04 2.70 2.85 3n1fA1 GLY 137 H -0.03 -0.07 -0.10 -0.55 8.43 7.68 3n1fA1 GLY 137 HA2 0.02 -0.01 0.12 -0.51 4.01 3.63 3n1fA1 GLY 137 HA3 -0.05 0.23 0.27 -0.51 4.01 3.95 3n1fA1 HIS 138 H -0.37 -0.05 -0.05 -0.55 8.41 7.40 3n1fA1 HIS 138 HA -0.03 0.25 0.60 -0.75 4.63 4.70 3n1fA1 HIS 138 HB2 -0.13 0.04 0.08 -0.04 3.26 3.21 3n1fA1 HIS 138 HB3 -0.09 0.05 -0.06 -0.04 3.20 3.05 3n1fA1 HIS 138 HD2 -0.12 0.01 -0.10 -0.04 6.97 6.71 3n1fA1 HIS 138 HE1 -0.49 0.01 -0.11 -0.04 7.75 7.11 3n1fA1 HIS 139 H -0.03 -0.07 -0.24 -0.55 8.41 7.52 3n1fA1 HIS 139 HA -0.02 0.15 0.53 -0.75 4.63 4.53 3n1fA1 HIS 139 HB2 -0.51 -0.00 -0.03 -0.04 3.26 2.68 3n1fA1 HIS 139 HB3 -0.18 -0.06 0.08 -0.04 3.20 3.00 3n1fA1 HIS 139 HD2 -0.46 -0.10 -0.07 -0.04 6.97 6.29 3n1fA1 HIS 139 HE1 -0.50 0.04 -0.10 -0.04 7.75 7.14 3n1fA1 SER 140 H 0.08 0.05 0.06 -0.55 8.46 8.10 3n1fA1 SER 140 HA 0.04 0.10 0.41 -0.75 4.49 4.27 3n1fA1 SER 140 HB2 -0.03 0.10 0.05 -0.04 3.95 4.03 3n1fA1 SER 140 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 3n1fA1 GLU 141 H 0.01 0.13 0.12 -0.55 8.60 8.31 3n1fA1 GLU 141 HA 0.07 0.03 0.59 -0.75 4.29 4.23 3n1fA1 GLU 141 HB2 -0.02 -0.01 0.11 -0.04 2.09 2.13 3n1fA1 GLU 141 HB3 -0.04 0.02 -0.05 -0.04 1.99 1.89 3n1fA1 GLU 141 HG2 0.02 0.01 0.06 -0.04 2.34 2.39 3n1fA1 GLU 141 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 3n1fA1 GLU 142 H -0.05 0.13 0.13 -0.55 8.60 8.26 3n1fA1 GLU 142 HA -1.41 -0.01 0.23 -0.75 4.29 2.34 3n1fA1 GLU 142 HB2 -0.32 0.22 -0.10 -0.04 2.09 1.84 3n1fA1 GLU 142 HB3 -0.87 -0.04 0.12 -0.04 1.99 1.16 3n1fA1 GLU 142 HG2 -0.23 -0.02 -0.03 -0.04 2.34 2.02 3n1fA1 GLU 142 HG3 -0.14 -0.05 -0.26 -0.04 2.34 1.85 3n1fA1 SER 143 H -0.13 0.27 -0.25 -0.55 8.46 7.81 3n1fA1 SER 143 HA -0.17 0.09 0.33 -0.75 4.49 3.99 3n1fA1 SER 143 HB2 -0.23 0.14 -0.02 -0.04 3.95 3.79 3n1fA1 SER 143 HB3 -1.08 -0.04 0.02 -0.04 3.93 2.80 3n1fA1 LEU 144 H -0.05 0.22 0.11 -0.55 8.37 8.11 3n1fA1 LEU 144 HA 0.16 0.11 0.39 -0.75 4.35 4.26 3n1fA1 LEU 144 HB2 -0.01 0.00 -0.06 -0.04 1.64 1.52 3n1fA1 LEU 144 HB3 0.02 0.02 -0.06 -0.04 1.64 1.58 3n1fA1 LEU 144 HG -0.01 -0.04 -0.02 -0.04 1.64 1.52 3n1fA1 LEU 144 HD13 0.01 0.07 -0.11 -0.04 0.93 0.86 3n1fA1 LEU 144 HD23 0.15 0.03 -0.13 -0.04 0.89 0.89 3n1fA1 HIS 145 H -0.20 0.07 -0.34 -0.55 8.41 7.39 3n1fA1 HIS 145 HA -0.08 0.16 0.50 -0.75 4.63 4.45 3n1fA1 HIS 145 HB2 -0.84 -0.09 -0.03 -0.04 3.26 2.26 3n1fA1 HIS 145 HB3 -0.46 0.06 0.00 -0.04 3.20 2.75 3n1fA1 HIS 145 HD2 -0.40 -0.08 -0.06 -0.04 6.97 6.38 3n1fA1 HIS 145 HE1 -0.07 -0.06 -0.40 -0.04 7.75 7.16 3n1fA1 TYR 146 H -0.08 0.49 -0.38 -0.55 8.29 7.77 3n1fA1 TYR 146 HA -0.03 0.19 0.47 -0.75 4.56 4.44 3n1fA1 TYR 146 HB2 0.31 0.12 0.02 -0.04 3.06 3.48 3n1fA1 TYR 146 HB3 0.17 -0.06 0.15 -0.04 2.98 3.20 3n1fA1 TYR 146 HD2 -0.04 0.10 -0.01 -0.04 7.15 7.16 3n1fA1 TYR 146 HE2 -0.04 -0.06 -0.09 -0.04 6.85 6.63 3n1fA1 GLU 147 H 0.26 0.29 -0.43 -0.55 8.60 8.17 3n1fA1 GLU 147 HA 0.34 0.22 0.88 -0.75 4.29 4.97 3n1fA1 GLU 147 HB2 0.07 0.01 0.16 -0.04 2.09 2.30 3n1fA1 GLU 147 HB3 0.08 0.20 -0.03 -0.04 1.99 2.21 3n1fA1 GLU 147 HG2 0.17 -0.08 -0.03 -0.04 2.34 2.35 3n1fA1 GLU 147 HG3 0.09 0.02 -0.02 -0.04 2.34 2.40 3n1fA1 GLY 148 H 0.41 0.38 -0.12 -0.55 8.43 8.56 3n1fA1 GLY 148 HA2 0.30 0.10 0.39 -0.51 4.01 4.29 3n1fA1 GLY 148 HA3 0.17 0.05 0.35 -0.51 4.01 4.07 3n1fA1 ARG 149 H 0.08 0.37 -0.17 -0.55 8.46 8.19 3n1fA1 ARG 149 HA 0.05 0.09 0.79 -0.75 4.34 4.52 3n1fA1 ARG 149 HB2 0.05 -0.05 0.04 -0.04 1.90 1.90 3n1fA1 ARG 149 HB3 0.04 0.17 0.20 -0.04 1.80 2.17 3n1fA1 ARG 149 HG2 0.03 -0.03 -0.08 -0.04 1.67 1.55 3n1fA1 ARG 149 HG3 0.05 0.14 -0.26 -0.04 1.67 1.56 3n1fA1 ARG 149 HD2 0.02 -0.11 -0.05 -0.04 3.22 3.04 3n1fA1 ARG 149 HD3 0.04 -0.07 -0.02 -0.04 3.22 3.12 3n1fA1 ALA 150 H -0.06 0.18 -0.21 -0.55 8.40 7.77 3n1fA1 ALA 150 HA -0.18 0.38 1.01 -0.75 4.34 4.79 3n1fA1 ALA 150 HB3 -0.71 -0.05 -0.19 -0.04 1.41 0.42 3n1fA1 VAL 151 H -0.28 0.67 0.41 -0.55 8.24 8.49 3n1fA1 VAL 151 HA 0.10 0.39 1.00 -0.75 4.13 4.87 3n1fA1 VAL 151 HB -0.01 0.02 0.05 -0.04 2.12 2.14 3n1fA1 VAL 151 HG13 0.12 -0.01 -0.08 -0.04 0.97 0.95 3n1fA1 VAL 151 HG23 -0.17 -0.01 -0.02 -0.04 0.95 0.71 3n1fA1 ASP 152 H 0.13 0.49 0.40 -0.55 8.40 8.88 3n1fA1 ASP 152 HA 0.05 0.39 1.07 -0.75 4.63 5.38 3n1fA1 ASP 152 HB2 -0.10 -0.17 0.18 -0.04 2.71 2.58 3n1fA1 ASP 152 HB3 -0.38 0.03 0.01 -0.04 2.70 2.32 3n1fA1 ILE 153 H -0.04 0.62 0.40 -0.55 8.25 8.69 3n1fA1 ILE 153 HA -0.11 0.21 1.14 -0.75 4.18 4.67 3n1fA1 ILE 153 HB -0.13 0.11 0.10 -0.04 1.89 1.94 3n1fA1 ILE 153 HG12 -0.15 0.12 0.00 -0.04 1.49 1.42 3n1fA1 ILE 153 HG13 -0.18 -0.13 -0.08 -0.04 1.21 0.78 3n1fA1 ILE 153 HG23 -0.11 -0.02 -0.26 -0.04 0.93 0.50 3n1fA1 ILE 153 HD13 -0.15 0.00 -0.15 -0.04 0.88 0.54 3n1fA1 THR 154 H -0.15 0.62 0.39 -0.55 8.28 8.60 3n1fA1 THR 154 HA -0.64 0.06 0.49 -0.75 4.39 3.55 3n1fA1 THR 154 HB -0.15 -0.08 0.19 -0.04 4.32 4.24 3n1fA1 THR 154 HG23 -0.17 0.00 -0.06 -0.04 1.22 0.95 3n1fA1 THR 155 H 0.02 0.09 0.10 -0.55 8.28 7.94 3n1fA1 THR 155 HA -0.06 0.31 0.91 -0.75 4.39 4.80 3n1fA1 THR 155 HB -0.20 -0.02 0.08 -0.04 4.32 4.14 3n1fA1 THR 155 HG23 -0.33 0.04 -0.05 -0.04 1.22 0.83 3n1fA1 SER 156 H -0.04 0.39 0.25 -0.55 8.46 8.52 3n1fA1 SER 156 HA -0.03 0.08 0.19 -0.75 4.49 3.97 3n1fA1 SER 156 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 3n1fA1 SER 156 HB3 -0.02 0.11 0.06 -0.04 3.93 4.04 3n1fA1 ASP 157 H -0.08 -0.01 -0.28 -0.55 8.40 7.49 3n1fA1 ASP 157 HA -0.04 0.25 0.70 -0.75 4.63 4.79 3n1fA1 ASP 157 HB2 -0.08 0.04 0.11 -0.04 2.71 2.75 3n1fA1 ASP 157 HB3 -0.07 0.08 0.02 -0.04 2.70 2.69 3n1fA1 ARG 158 H -0.01 0.45 -0.40 -0.55 8.46 7.95 3n1fA1 ARG 158 HA 0.14 0.03 0.23 -0.75 4.34 3.99 3n1fA1 ARG 158 HB2 -0.01 0.16 -0.12 -0.04 1.90 1.89 3n1fA1 ARG 158 HB3 0.03 -0.06 0.22 -0.04 1.80 1.95 3n1fA1 ARG 158 HG2 0.02 -0.02 -0.03 -0.04 1.67 1.60 3n1fA1 ARG 158 HG3 0.05 -0.01 0.01 -0.04 1.67 1.68 3n1fA1 ARG 158 HD2 -0.00 0.08 -0.16 -0.04 3.22 3.11 3n1fA1 ARG 158 HD3 -0.01 0.03 -0.33 -0.04 3.22 2.87 3n1fA1 ASP 159 H -0.13 -0.01 -0.41 -0.55 8.40 7.31 3n1fA1 ASP 159 HA -0.19 0.16 0.62 -0.75 4.63 4.46 3n1fA1 ASP 159 HB2 -0.19 0.15 -0.00 -0.04 2.71 2.63 3n1fA1 ASP 159 HB3 -0.30 -0.06 0.10 -0.04 2.70 2.40 3n1fA1 ARG 160 H -0.31 0.31 0.23 -0.55 8.46 8.13 3n1fA1 ARG 160 HA -1.45 0.11 0.33 -0.75 4.34 2.57 3n1fA1 ARG 160 HB2 -0.22 -0.03 0.15 -0.04 1.90 1.76 3n1fA1 ARG 160 HB3 -0.24 0.02 0.12 -0.04 1.80 1.65 3n1fA1 ARG 160 HG2 -0.26 0.07 0.09 -0.04 1.67 1.52 3n1fA1 ARG 160 HG3 -0.17 0.07 0.14 -0.04 1.67 1.67 3n1fA1 ARG 160 HD2 -0.09 -0.03 0.03 -0.04 3.22 3.09 3n1fA1 ARG 160 HD3 -0.09 0.01 0.03 -0.04 3.22 3.13 3n1fA1 ASN 161 H -0.26 0.09 -0.40 -0.55 8.53 7.41 3n1fA1 ASN 161 HA -0.09 0.16 0.74 -0.75 4.76 4.82 3n1fA1 ASN 161 HB2 -0.10 0.00 0.04 -0.04 2.88 2.78 3n1fA1 ASN 161 HB3 -0.04 0.05 0.16 -0.04 2.79 2.92 3n1fA1 ASN 161 HD21 -0.07 0.03 -0.01 -0.04 7.03 6.94 3n1fA1 ASN 161 HD22 -0.08 0.00 0.00 -0.04 7.74 7.62 3n1fA1 LYS 162 H -0.34 0.62 -0.26 -0.55 8.42 7.89 3n1fA1 LYS 162 HA 0.01 0.19 0.80 -0.75 4.32 4.57 3n1fA1 LYS 162 HB2 -0.37 0.13 0.08 -0.04 1.87 1.67 3n1fA1 LYS 162 HB3 -0.82 -0.04 0.07 -0.04 1.79 0.95 3n1fA1 LYS 162 HG2 -0.64 0.08 0.02 -0.04 1.46 0.88 3n1fA1 LYS 162 HG3 -0.44 -0.06 -0.07 -0.04 1.46 0.85 3n1fA1 LYS 162 HD2 -0.75 -0.13 -0.00 -0.04 1.69 0.77 3n1fA1 LYS 162 HD3 -2.46 0.03 -0.01 -0.04 1.68 -0.80 3n1fA1 LYS 162 HE2 -0.88 0.05 -0.03 -0.04 2.99 2.08 3n1fA1 LYS 162 HE3 -1.00 0.06 -0.03 -0.04 2.99 1.98 3n1fA1 TYR 163 H -0.12 0.40 -0.19 -0.55 8.29 7.83 3n1fA1 TYR 163 HA -0.18 0.04 0.11 -0.75 4.56 3.78 3n1fA1 TYR 163 HB2 -0.29 0.15 0.08 -0.04 3.06 2.95 3n1fA1 TYR 163 HB3 -0.48 -0.03 -0.05 -0.04 2.98 2.38 3n1fA1 TYR 163 HD2 -0.10 -0.01 -0.25 -0.04 7.15 6.76 3n1fA1 TYR 163 HE2 -0.08 -0.08 -0.11 -0.04 6.85 6.53 3n1fA1 GLY 164 H 0.02 0.16 -0.19 -0.55 8.43 7.88 3n1fA1 GLY 164 HA2 -0.11 0.08 0.36 -0.51 4.01 3.83 3n1fA1 GLY 164 HA3 0.15 0.22 0.29 -0.51 4.01 4.16 3n1fA1 LEU 165 H 0.14 0.15 -0.34 -0.55 8.37 7.78 3n1fA1 LEU 165 HA 0.08 0.07 0.45 -0.75 4.35 4.21 3n1fA1 LEU 165 HB2 0.19 0.02 0.03 -0.04 1.64 1.84 3n1fA1 LEU 165 HB3 0.47 0.08 0.02 -0.04 1.64 2.17 3n1fA1 LEU 165 HG 0.00 -0.08 -0.05 -0.04 1.64 1.47 3n1fA1 LEU 165 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 3n1fA1 LEU 165 HD23 -0.23 0.02 -0.05 -0.04 0.89 0.58 3n1fA1 LEU 166 H 0.23 0.55 -0.10 -0.55 8.37 8.50 3n1fA1 LEU 166 HA 0.25 0.05 0.35 -0.75 4.35 4.25 3n1fA1 LEU 166 HB2 0.16 0.03 -0.02 -0.04 1.64 1.77 3n1fA1 LEU 166 HB3 -0.01 0.10 0.04 -0.04 1.64 1.73 3n1fA1 LEU 166 HG -0.05 -0.00 -0.32 -0.04 1.64 1.23 3n1fA1 LEU 166 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.91 3n1fA1 LEU 166 HD23 -0.18 -0.02 -0.31 -0.04 0.89 0.34 3n1fA1 ALA 167 H -0.05 0.52 -0.38 -0.55 8.40 7.94 3n1fA1 ALA 167 HA -0.07 0.00 0.38 -0.75 4.34 3.90 3n1fA1 ALA 167 HB3 -0.09 0.03 0.02 -0.04 1.41 1.32 3n1fA1 ARG 168 H 0.02 0.35 -0.14 -0.55 8.46 8.14 3n1fA1 ARG 168 HA 0.02 0.04 0.50 -0.75 4.34 4.14 3n1fA1 ARG 168 HB2 0.02 0.10 0.06 -0.04 1.90 2.05 3n1fA1 ARG 168 HB3 0.02 0.06 0.06 -0.04 1.80 1.90 3n1fA1 ARG 168 HG2 0.01 -0.09 -0.26 -0.04 1.67 1.29 3n1fA1 ARG 168 HG3 0.00 -0.00 -0.32 -0.04 1.67 1.31 3n1fA1 ARG 168 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 3n1fA1 ARG 168 HD3 0.01 -0.10 0.11 -0.04 3.22 3.20 3n1fA1 LEU 169 H 0.03 0.67 -0.14 -0.55 8.37 8.38 3n1fA1 LEU 169 HA 0.01 0.02 0.46 -0.75 4.35 4.08 3n1fA1 LEU 169 HB2 0.06 0.11 0.07 -0.04 1.64 1.84 3n1fA1 LEU 169 HB3 0.02 -0.05 -0.04 -0.04 1.64 1.53 3n1fA1 LEU 169 HG -0.02 0.19 -0.04 -0.04 1.64 1.73 3n1fA1 LEU 169 HD13 -0.11 -0.03 -0.18 -0.04 0.93 0.57 3n1fA1 LEU 169 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 3n1fA1 ALA 170 H 0.03 0.45 -0.35 -0.55 8.40 7.98 3n1fA1 ALA 170 HA 0.19 0.02 0.42 -0.75 4.34 4.22 3n1fA1 ALA 170 HB3 -0.07 0.01 0.04 -0.04 1.41 1.35 3n1fA1 VAL 171 H 0.05 0.46 -0.13 -0.55 8.24 8.07 3n1fA1 VAL 171 HA 0.11 0.12 0.49 -0.75 4.13 4.10 3n1fA1 VAL 171 HB 0.03 0.10 0.17 -0.04 2.12 2.38 3n1fA1 VAL 171 HG13 0.04 -0.00 -0.12 -0.04 0.97 0.85 3n1fA1 VAL 171 HG23 0.02 0.05 0.01 -0.04 0.95 0.98 3n1fA1 GLU 172 H 0.04 0.52 -0.17 -0.55 8.60 8.45 3n1fA1 GLU 172 HA 0.03 0.03 0.27 -0.75 4.29 3.86 3n1fA1 GLU 172 HB2 0.01 0.05 0.09 -0.04 2.09 2.21 3n1fA1 GLU 172 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 3n1fA1 GLU 172 HG2 0.01 0.22 0.03 -0.04 2.34 2.57 3n1fA1 GLU 172 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.19 3n1fA1 ALA 173 H 0.08 0.38 -0.38 -0.55 8.40 7.94 3n1fA1 ALA 173 HA 0.02 0.01 0.45 -0.75 4.34 4.07 3n1fA1 ALA 173 HB3 0.10 -0.01 0.05 -0.04 1.41 1.51 3n1fA1 GLY 174 H 0.07 0.46 -0.48 -0.55 8.43 7.93 3n1fA1 GLY 174 HA2 0.02 0.07 0.20 -0.51 4.01 3.78 3n1fA1 GLY 174 HA3 -0.04 0.03 0.42 -0.51 4.01 3.90 3n1fA1 PHE 175 H 0.21 0.33 -0.01 -0.55 8.34 8.31 3n1fA1 PHE 175 HA 0.04 -0.03 0.54 -0.75 4.62 4.42 3n1fA1 PHE 175 HB2 0.03 0.09 -0.06 -0.04 3.15 3.17 3n1fA1 PHE 175 HB3 0.06 -0.00 -0.01 -0.04 3.06 3.06 3n1fA1 PHE 175 HD2 0.01 0.13 -0.14 -0.04 7.28 7.24 3n1fA1 PHE 175 HE2 -0.00 -0.01 -0.23 -0.04 7.38 7.10 3n1fA1 PHE 175 HZ 0.00 -0.03 -0.15 -0.04 7.32 7.10 3n1fA1 ASP 176 H 0.21 0.21 0.41 -0.55 8.40 8.68 3n1fA1 ASP 176 HA 0.14 0.15 0.40 -0.75 4.63 4.57 3n1fA1 ASP 176 HB2 0.15 -0.12 0.02 -0.04 2.71 2.71 3n1fA1 ASP 176 HB3 0.12 0.22 -0.11 -0.04 2.70 2.89 3n1fA1 TRP 177 H 0.35 0.31 0.00 -0.55 7.97 8.09 3n1fA1 TRP 177 HA 0.11 0.35 0.56 -0.75 4.62 4.89 3n1fA1 TRP 177 HB2 0.07 0.01 -0.14 -0.04 3.23 3.12 3n1fA1 TRP 177 HB3 0.09 -0.16 -0.00 -0.04 3.23 3.11 3n1fA1 TRP 177 HD1 0.09 0.11 -0.08 -0.04 7.22 7.30 3n1fA1 TRP 177 HE1 0.05 0.40 0.01 -0.04 10.20 10.63 3n1fA1 TRP 177 HE3 0.22 -0.04 -0.21 -0.04 7.59 7.52 3n1fA1 TRP 177 HZ2 -1.49 0.03 -0.01 -0.04 7.44 5.93 3n1fA1 TRP 177 HZ3 -0.02 -0.06 -0.09 -0.04 7.13 6.92 3n1fA1 TRP 177 HH2 -0.98 -0.01 -0.04 -0.04 7.19 6.12 3n1fA1 VAL 178 H -0.33 0.60 0.29 -0.55 8.24 8.25 3n1fA1 VAL 178 HA -0.08 0.21 1.09 -0.75 4.13 4.59 3n1fA1 VAL 178 HB -0.06 0.04 0.10 -0.04 2.12 2.16 3n1fA1 VAL 178 HG13 -0.08 0.03 -0.12 -0.04 0.97 0.77 3n1fA1 VAL 178 HG23 0.01 -0.01 -0.32 -0.04 0.95 0.59 3n1fA1 TYR 179 H -0.04 0.69 0.34 -0.55 8.29 8.73 3n1fA1 TYR 179 HA -0.29 0.28 1.06 -0.75 4.56 4.86 3n1fA1 TYR 179 HB2 -1.58 0.02 -0.14 -0.04 3.06 1.32 3n1fA1 TYR 179 HB3 -0.14 -0.04 0.15 -0.04 2.98 2.91 3n1fA1 TYR 179 HD2 0.06 0.08 -0.18 -0.04 7.15 7.07 3n1fA1 TYR 179 HE2 0.07 0.07 -0.07 -0.04 6.85 6.88 3n1fA1 TYR 180 H 0.18 0.80 0.18 -0.55 8.29 8.90 3n1fA1 TYR 180 HA -0.11 0.03 0.76 -0.75 4.56 4.48 3n1fA1 TYR 180 HB2 -0.01 0.02 0.04 -0.04 3.06 3.07 3n1fA1 TYR 180 HB3 -0.01 0.05 0.24 -0.04 2.98 3.22 3n1fA1 TYR 180 HD2 0.03 0.10 -0.40 -0.04 7.15 6.84 3n1fA1 TYR 180 HE2 0.10 0.10 -0.06 -0.04 6.85 6.96 3n1fA1 GLU 181 H -0.27 0.28 0.24 -0.55 8.60 8.30 3n1fA1 GLU 181 HA -1.52 0.06 0.05 -0.75 4.29 2.13 3n1fA1 GLU 181 HB2 -0.73 0.00 0.05 -0.04 2.09 1.37 3n1fA1 GLU 181 HB3 -0.34 -0.00 0.09 -0.04 1.99 1.70 3n1fA1 GLU 181 HG2 -0.14 -0.01 -0.27 -0.04 2.34 1.88 3n1fA1 GLU 181 HG3 -0.21 0.01 0.00 -0.04 2.34 2.10 3n1fA1 SER 182 H -0.20 0.46 0.16 -0.55 8.46 8.33 3n1fA1 SER 182 HA 0.11 0.19 0.84 -0.75 4.49 4.88 3n1fA1 SER 182 HB2 -0.17 0.11 -0.07 -0.04 3.95 3.78 3n1fA1 SER 182 HB3 -0.60 -0.01 0.06 -0.04 3.93 3.34 3n1fA1 LYS 183 H -0.02 0.20 0.16 -0.55 8.42 8.20 3n1fA1 LYS 183 HA 0.08 0.12 0.63 -0.75 4.32 4.40 3n1fA1 LYS 183 HB2 -0.12 -0.01 0.10 -0.04 1.87 1.81 3n1fA1 LYS 183 HB3 -0.13 0.03 0.13 -0.04 1.79 1.77 3n1fA1 LYS 183 HG2 -0.71 0.02 0.06 -0.04 1.46 0.79 3n1fA1 LYS 183 HG3 -0.79 -0.03 0.09 -0.04 1.46 0.68 3n1fA1 LYS 183 HD2 -0.24 0.00 0.04 -0.04 1.69 1.46 3n1fA1 LYS 183 HD3 -0.28 0.01 0.04 -0.04 1.68 1.40 3n1fA1 LYS 183 HE2 -0.69 0.00 0.01 -0.04 2.99 2.27 3n1fA1 LYS 183 HE3 -0.59 0.01 0.02 -0.04 2.99 2.39 3n1fA1 ALA 184 H 0.04 -0.05 -0.32 -0.55 8.40 7.53 3n1fA1 ALA 184 HA 0.22 0.16 0.52 -0.75 4.34 4.49 3n1fA1 ALA 184 HB3 0.12 -0.00 0.02 -0.04 1.41 1.50 3n1fA1 HIS 185 H -0.08 0.27 -0.13 -0.55 8.41 7.93 3n1fA1 HIS 185 HA -0.39 0.20 0.52 -0.75 4.63 4.21 3n1fA1 HIS 185 HB2 -0.11 0.03 0.08 -0.04 3.26 3.23 3n1fA1 HIS 185 HB3 -0.06 0.12 -0.29 -0.04 3.20 2.93 3n1fA1 HIS 185 HD2 0.05 0.05 -0.59 -0.04 6.97 6.42 3n1fA1 HIS 185 HE1 0.05 0.03 -0.11 -0.04 7.75 7.67 3n1fA1 VAL 186 H -0.13 0.64 0.38 -0.55 8.24 8.59 3n1fA1 VAL 186 HA -0.07 0.07 1.07 -0.75 4.13 4.45 3n1fA1 VAL 186 HB -0.18 -0.00 0.06 -0.04 2.12 1.97 3n1fA1 VAL 186 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.63 3n1fA1 VAL 186 HG23 -0.35 0.01 -0.09 -0.04 0.95 0.48 3n1fA1 HIS 187 H 0.10 0.67 0.45 -0.55 8.41 9.09 3n1fA1 HIS 187 HA 0.09 0.28 1.09 -0.75 4.63 5.35 3n1fA1 HIS 187 HB2 0.27 -0.06 0.07 -0.04 3.26 3.50 3n1fA1 HIS 187 HB3 0.17 0.03 0.26 -0.04 3.20 3.62 3n1fA1 HIS 187 HD2 0.53 -0.01 -0.27 -0.04 6.97 7.18 3n1fA1 HIS 187 HE1 -0.15 -0.17 -0.11 -0.04 7.75 7.28 3n1fA1 CYS 188 H -0.40 0.67 0.45 -0.55 8.50 8.67 3n1fA1 CYS 188 HA -0.14 0.31 1.12 -0.75 4.58 5.11 3n1fA1 CYS 188 HB2 -0.97 -0.06 0.08 -0.04 2.97 1.98 3n1fA1 CYS 188 HB3 -1.14 0.09 0.06 -0.04 2.97 1.94 3n1fA1 SER 189 H 0.18 0.70 0.40 -0.55 8.46 9.20 3n1fA1 SER 189 HA 0.06 0.25 1.07 -0.75 4.49 5.12 3n1fA1 SER 189 HB2 0.06 0.12 0.17 -0.04 3.95 4.26 3n1fA1 SER 189 HB3 -0.01 -0.16 -0.14 -0.04 3.93 3.58 3n1fA1 VAL 190 H 0.10 0.57 0.37 -0.55 8.24 8.73 3n1fA1 VAL 190 HA 0.12 0.03 0.97 -0.75 4.13 4.49 3n1fA1 VAL 190 HB 0.01 0.07 0.09 -0.04 2.12 2.24 3n1fA1 VAL 190 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.69 3n1fA1 VAL 190 HG23 0.04 0.00 -0.06 -0.04 0.95 0.89 3n1fA1 LYS 191 H 0.04 0.12 0.20 -0.55 8.42 8.23 3n1fA1 LYS 191 HA 0.02 0.39 0.68 -0.75 4.32 4.65 3n1fA1 LYS 191 HB2 0.01 -0.07 0.08 -0.04 1.87 1.86 3n1fA1 LYS 191 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 3n1fA1 LYS 191 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 3n1fA1 LYS 191 HG3 0.04 -0.04 0.16 -0.04 1.46 1.58 3n1fA1 LYS 191 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 3n1fA1 LYS 191 HD3 0.01 -0.06 0.03 -0.04 1.68 1.62 3n1fA1 LYS 191 HE2 0.04 0.03 0.06 -0.04 2.99 3.09 3n1fA1 LYS 191 HE3 0.02 -0.10 0.04 -0.04 2.99 2.91 3n1fA1 SER 192 H 0.01 0.16 0.18 -0.55 8.46 8.26 3n1fA1 SER 192 HA 0.00 0.05 0.52 -0.75 4.49 4.31 3n1fA1 SER 192 HB2 -0.01 -0.07 0.10 -0.04 3.95 3.93 3n1fA1 SER 192 HB3 -0.00 0.08 0.13 -0.04 3.93 4.10 3n1fA1 GLU 193 H -0.01 0.12 0.10 -0.55 8.60 8.26 3n1fA1 GLU 193 HA -0.01 0.11 0.16 -0.75 4.29 3.79 3n1fA1 GLU 193 HB2 -0.02 0.02 0.12 -0.04 2.09 2.18 3n1fA1 GLU 193 HB3 -0.02 0.04 0.11 -0.04 1.99 2.08 3n1fA1 GLU 193 HG2 -0.02 0.00 0.15 -0.04 2.34 2.44 3n1fA1 GLU 193 HG3 -0.03 0.06 0.12 -0.04 2.34 2.46