============================================================================= 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 20.718 -8.732 -6.596 -99.200 -91.000 PHE 9 1.000 21.953 -6.468 4.979 -99.200 -91.000 TYR 24 0.840 40.316 -10.306 8.675 -99.200 -91.000 PHE 35 1.000 45.710 -25.230 6.598 -99.200 -91.000 TYR 42 0.840 37.550 -35.001 2.952 -99.200 -91.000 PHE 48 1.000 32.577 -29.035 -0.074 -99.200 -91.000 TRP 79 1.040 13.858 -26.655 -3.552 -99.200 -91.000 TRP6 79 1.020 15.375 -25.295 -2.362 -99.200 -91.000 TRP 90 1.040 41.279 -20.603 3.942 -99.200 -91.000 TRP6 90 1.020 43.163 -21.977 3.592 -99.200 -91.000 HIS 95 0.900 38.363 -15.115 -5.639 -99.200 -91.000 HIS 96 0.900 36.347 -14.084 -1.634 -99.200 -91.000 HIS 102 0.900 34.264 -16.330 1.114 -99.200 -91.000 TYR 103 0.840 41.007 -12.835 2.268 -99.200 -91.000 TYR 120 0.840 21.055 -19.652 -6.801 -99.200 -91.000 PHE 132 1.000 26.018 -21.394 7.186 -99.200 -91.000 TRP 134 1.040 25.142 -10.723 7.795 -99.200 -91.000 TRP6 134 1.020 26.177 -10.163 5.748 -99.200 -91.000 TYR 136 0.840 25.026 -9.451 0.833 -99.200 -91.000 TYR 137 0.840 19.246 -13.663 -3.548 -99.200 -91.000 HIS 142 0.900 28.042 -15.646 -4.653 -99.200 -91.000 HIS 144 0.900 29.491 -14.020 2.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n1rA1 LEU 40 HA -0.00 -0.04 0.10 -0.75 4.35 3.66 3n1rA1 LEU 40 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 3n1rA1 LEU 40 HB3 -0.02 -0.02 0.04 -0.04 1.64 1.60 3n1rA1 LEU 40 HG -0.03 -0.01 0.01 -0.04 1.64 1.57 3n1rA1 LEU 40 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 3n1rA1 LEU 40 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 3n1rA1 THR 41 H 0.01 0.10 0.03 -0.55 8.28 7.87 3n1rA1 THR 41 HA 0.02 0.14 0.60 -0.75 4.39 4.39 3n1rA1 THR 41 HB 0.02 0.04 0.02 -0.04 4.32 4.36 3n1rA1 THR 41 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.18 3n1rA1 PRO 42 HA 0.05 0.00 0.33 -0.51 4.44 4.31 3n1rA1 PRO 42 HB2 0.11 0.03 -0.22 -0.04 2.28 2.15 3n1rA1 PRO 42 HB3 0.10 -0.08 -0.25 -0.04 2.02 1.75 3n1rA1 PRO 42 HG2 0.06 -0.01 0.01 -0.04 2.03 2.04 3n1rA1 PRO 42 HG3 0.07 0.00 0.03 -0.04 2.03 2.10 3n1rA1 PRO 42 HD2 0.04 0.03 0.31 -0.04 3.68 4.02 3n1rA1 PRO 42 HD3 0.04 0.28 0.23 -0.04 3.65 4.17 3n1rA1 LEU 43 H 0.06 0.26 0.23 -0.55 8.37 8.37 3n1rA1 LEU 43 HA 0.06 0.11 0.53 -0.75 4.35 4.29 3n1rA1 LEU 43 HB2 0.06 -0.04 0.08 -0.04 1.64 1.70 3n1rA1 LEU 43 HB3 0.16 0.07 -0.03 -0.04 1.64 1.80 3n1rA1 LEU 43 HG 0.01 -0.02 -0.12 -0.04 1.64 1.47 3n1rA1 LEU 43 HD13 0.01 0.03 -0.14 -0.04 0.93 0.79 3n1rA1 LEU 43 HD23 -0.02 0.00 -0.20 -0.04 0.89 0.64 3n1rA1 ALA 44 H 0.06 0.10 0.14 -0.55 8.40 8.16 3n1rA1 ALA 44 HA 0.07 0.16 0.81 -0.75 4.34 4.63 3n1rA1 ALA 44 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 3n1rA1 TYR 45 H -0.15 0.11 0.13 -0.55 8.29 7.83 3n1rA1 TYR 45 HA -1.37 0.05 0.38 -0.75 4.56 2.86 3n1rA1 TYR 45 HB2 -0.47 0.00 0.13 -0.04 3.06 2.68 3n1rA1 TYR 45 HB3 -0.25 -0.00 0.10 -0.04 2.98 2.79 3n1rA1 TYR 45 HD2 -0.35 0.02 -0.10 -0.04 7.15 6.69 3n1rA1 TYR 45 HE2 -0.08 -0.13 -0.12 -0.04 6.85 6.48 3n1rA1 LYS 46 H -0.54 0.45 0.25 -0.55 8.42 8.02 3n1rA1 LYS 46 HA -0.20 0.10 0.28 -0.75 4.32 3.74 3n1rA1 LYS 46 HB2 -0.27 0.16 -0.23 -0.04 1.87 1.49 3n1rA1 LYS 46 HB3 -0.06 -0.04 0.11 -0.04 1.79 1.75 3n1rA1 LYS 46 HG2 -1.90 -0.09 -0.15 -0.04 1.46 -0.73 3n1rA1 LYS 46 HG3 -0.47 -0.03 -0.09 -0.04 1.46 0.83 3n1rA1 LYS 46 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.58 3n1rA1 LYS 46 HD3 -0.35 0.14 0.05 -0.04 1.68 1.48 3n1rA1 LYS 46 HE2 -0.44 -0.07 0.02 -0.04 2.99 2.47 3n1rA1 LYS 46 HE3 -0.12 -0.06 0.01 -0.04 2.99 2.79 3n1rA1 GLN 47 H -0.05 0.54 -0.67 -0.55 8.47 7.74 3n1rA1 GLN 47 HA -0.27 0.10 0.68 -0.75 4.36 4.11 3n1rA1 GLN 47 HB2 -0.07 0.01 0.05 -0.04 2.15 2.09 3n1rA1 GLN 47 HB3 0.02 -0.04 0.12 -0.04 2.02 2.08 3n1rA1 GLN 47 HG2 -0.15 0.06 -0.07 -0.04 2.40 2.19 3n1rA1 GLN 47 HG3 -0.17 0.02 0.06 -0.04 2.39 2.26 3n1rA1 GLN 47 HE21 -0.01 0.07 -0.04 -0.04 6.97 6.94 3n1rA1 GLN 47 HE22 -0.05 0.04 -0.05 -0.04 7.69 7.58 3n1rA1 PHE 48 H -0.69 0.22 0.17 -0.55 8.34 7.49 3n1rA1 PHE 48 HA -0.16 0.20 0.94 -0.75 4.62 4.85 3n1rA1 PHE 48 HB2 -0.55 0.13 -0.03 -0.04 3.15 2.67 3n1rA1 PHE 48 HB3 -0.26 -0.09 -0.06 -0.04 3.06 2.60 3n1rA1 PHE 48 HD2 0.10 0.10 -0.15 -0.04 7.28 7.29 3n1rA1 PHE 48 HE2 0.09 -0.03 -0.19 -0.04 7.38 7.21 3n1rA1 PHE 48 HZ 0.07 -0.03 -0.09 -0.04 7.32 7.23 3n1rA1 ILE 49 H -0.13 0.53 0.27 -0.55 8.25 8.37 3n1rA1 ILE 49 HA 0.14 -0.01 0.75 -0.75 4.18 4.30 3n1rA1 ILE 49 HB -0.00 0.01 0.09 -0.04 1.89 1.94 3n1rA1 ILE 49 HG12 -0.01 -0.08 -0.26 -0.04 1.49 1.10 3n1rA1 ILE 49 HG13 0.01 0.05 -0.08 -0.04 1.21 1.15 3n1rA1 ILE 49 HG23 0.06 0.01 -0.02 -0.04 0.93 0.94 3n1rA1 ILE 49 HD13 0.01 0.12 -0.21 -0.04 0.88 0.76 3n1rA1 PRO 50 HA 0.16 0.03 0.42 -0.51 4.44 4.53 3n1rA1 PRO 50 HB2 0.19 -0.06 -0.09 -0.04 2.28 2.27 3n1rA1 PRO 50 HB3 0.14 0.06 0.13 -0.04 2.02 2.31 3n1rA1 PRO 50 HG2 0.41 -0.12 0.02 -0.04 2.03 2.30 3n1rA1 PRO 50 HG3 0.20 0.35 0.19 -0.04 2.03 2.73 3n1rA1 PRO 50 HD2 0.37 0.20 0.73 -0.04 3.68 4.94 3n1rA1 PRO 50 HD3 0.18 0.13 0.14 -0.04 3.65 4.06 3n1rA1 ASN 51 H 0.19 0.11 0.11 -0.55 8.53 8.39 3n1rA1 ASN 51 HA 0.62 0.27 0.36 -0.75 4.76 5.26 3n1rA1 ASN 51 HB2 0.09 0.01 0.21 -0.04 2.88 3.16 3n1rA1 ASN 51 HB3 0.14 -0.04 0.22 -0.04 2.79 3.07 3n1rA1 ASN 51 HD21 0.06 -0.02 0.07 -0.04 7.03 7.10 3n1rA1 ASN 51 HD22 0.08 -0.02 0.11 -0.04 7.74 7.87 3n1rA1 VAL 52 H 0.42 0.74 -0.12 -0.55 8.24 8.74 3n1rA1 VAL 52 HA 0.12 0.14 0.66 -0.75 4.13 4.30 3n1rA1 VAL 52 HB -0.01 -0.16 0.09 -0.04 2.12 2.00 3n1rA1 VAL 52 HG13 0.09 -0.01 -0.27 -0.04 0.97 0.74 3n1rA1 VAL 52 HG23 0.04 0.03 -0.37 -0.04 0.95 0.60 3n1rA1 ALA 53 H -0.15 0.09 0.09 -0.55 8.40 7.89 3n1rA1 ALA 53 HA -0.56 0.11 0.43 -0.75 4.34 3.56 3n1rA1 ALA 53 HB3 -0.25 0.00 0.07 -0.04 1.41 1.19 3n1rA1 GLU 54 H -1.35 0.15 0.15 -0.55 8.60 7.00 3n1rA1 GLU 54 HA -2.02 0.15 0.28 -0.75 4.29 1.95 3n1rA1 GLU 54 HB2 -2.81 0.06 0.06 -0.04 2.09 -0.63 3n1rA1 GLU 54 HB3 -0.90 -0.07 0.09 -0.04 1.99 1.07 3n1rA1 GLU 54 HG2 -0.28 0.02 -0.29 -0.04 2.34 1.75 3n1rA1 GLU 54 HG3 -0.30 0.02 -0.13 -0.04 2.34 1.89 3n1rA1 LYS 55 H -0.39 0.00 -0.27 -0.55 8.42 7.20 3n1rA1 LYS 55 HA -0.16 0.34 0.48 -0.75 4.32 4.23 3n1rA1 LYS 55 HB2 -0.14 -0.07 -0.00 -0.04 1.87 1.61 3n1rA1 LYS 55 HB3 -0.07 -0.03 0.09 -0.04 1.79 1.75 3n1rA1 LYS 55 HG2 -0.02 0.02 -0.04 -0.04 1.46 1.38 3n1rA1 LYS 55 HG3 -0.17 -0.11 -0.15 -0.04 1.46 0.99 3n1rA1 LYS 55 HD2 -0.12 -0.03 -0.01 -0.04 1.69 1.49 3n1rA1 LYS 55 HD3 -0.04 -0.00 0.03 -0.04 1.68 1.62 3n1rA1 LYS 55 HE2 -0.20 -0.10 -0.02 -0.04 2.99 2.63 3n1rA1 LYS 55 HE3 -0.10 0.03 -0.01 -0.04 2.99 2.87 3n1rA1 THR 56 H -0.24 0.38 -0.33 -0.55 8.28 7.54 3n1rA1 THR 56 HA -0.08 0.07 0.45 -0.75 4.39 4.07 3n1rA1 THR 56 HB -0.06 -0.10 0.10 -0.04 4.32 4.22 3n1rA1 THR 56 HG23 -0.12 -0.02 0.03 -0.04 1.22 1.07 3n1rA1 LEU 57 H -0.04 0.12 0.13 -0.55 8.37 8.04 3n1rA1 LEU 57 HA -0.02 0.10 0.29 -0.75 4.35 3.96 3n1rA1 LEU 57 HB2 -0.02 0.01 0.11 -0.04 1.64 1.70 3n1rA1 LEU 57 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.65 3n1rA1 LEU 57 HG -0.00 0.06 -0.25 -0.04 1.64 1.41 3n1rA1 LEU 57 HD13 -0.01 0.01 0.04 -0.04 0.93 0.93 3n1rA1 LEU 57 HD23 -0.00 -0.00 -0.03 -0.04 0.89 0.82 3n1rA1 GLY 58 H -0.01 -0.01 -0.24 -0.55 8.43 7.62 3n1rA1 GLY 58 HA2 0.02 0.14 0.49 -0.51 4.01 4.15 3n1rA1 GLY 58 HA3 0.03 -0.05 0.26 -0.51 4.01 3.74 3n1rA1 ALA 59 H -0.01 0.16 -0.89 -0.55 8.40 7.11 3n1rA1 ALA 59 HA 0.13 0.36 0.89 -0.75 4.34 4.96 3n1rA1 ALA 59 HB3 -0.07 0.00 -0.06 -0.04 1.41 1.25 3n1rA1 SER 60 H -0.07 0.56 0.18 -0.55 8.46 8.57 3n1rA1 SER 60 HA 0.05 0.10 0.67 -0.75 4.49 4.55 3n1rA1 SER 60 HB2 -0.01 0.06 -0.16 -0.04 3.95 3.80 3n1rA1 SER 60 HB3 0.05 0.02 -0.32 -0.04 3.93 3.63 3n1rA1 GLY 61 H -0.06 0.30 -0.10 -0.55 8.43 8.03 3n1rA1 GLY 61 HA2 -0.03 -0.01 0.09 -0.51 4.01 3.54 3n1rA1 GLY 61 HA3 -0.02 0.07 0.54 -0.51 4.01 4.09 3n1rA1 ARG 62 H -0.01 0.07 0.13 -0.55 8.46 8.10 3n1rA1 ARG 62 HA 0.01 0.07 0.46 -0.75 4.34 4.12 3n1rA1 ARG 62 HB2 0.00 -0.02 0.07 -0.04 1.90 1.91 3n1rA1 ARG 62 HB3 0.03 0.13 0.03 -0.04 1.80 1.95 3n1rA1 ARG 62 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 3n1rA1 ARG 62 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 3n1rA1 ARG 62 HD2 -0.00 0.01 0.02 -0.04 3.22 3.20 3n1rA1 ARG 62 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3n1rA1 TYR 63 H 0.14 0.09 0.14 -0.55 8.29 8.11 3n1rA1 TYR 63 HA 0.01 0.02 0.52 -0.75 4.56 4.37 3n1rA1 TYR 63 HB2 0.01 0.10 0.09 -0.04 3.06 3.22 3n1rA1 TYR 63 HB3 0.00 0.01 0.06 -0.04 2.98 3.02 3n1rA1 TYR 63 HD2 0.05 0.10 -0.28 -0.04 7.15 6.99 3n1rA1 TYR 63 HE2 0.14 0.09 -0.08 -0.04 6.85 6.97 3n1rA1 GLU 64 H -0.51 0.00 0.11 -0.55 8.60 7.66 3n1rA1 GLU 64 HA -0.09 0.24 0.89 -0.75 4.29 4.57 3n1rA1 GLU 64 HB2 -0.17 -0.00 0.01 -0.04 2.09 1.89 3n1rA1 GLU 64 HB3 -0.10 -0.00 0.05 -0.04 1.99 1.90 3n1rA1 GLU 64 HG2 -0.05 0.05 -0.22 -0.04 2.34 2.08 3n1rA1 GLU 64 HG3 -0.08 0.11 -0.08 -0.04 2.34 2.25 3n1rA1 GLY 65 H -1.13 -0.11 -0.05 -0.55 8.43 6.59 3n1rA1 GLY 65 HA2 -0.15 -0.07 0.28 -0.51 4.01 3.56 3n1rA1 GLY 65 HA3 -0.12 0.28 0.82 -0.51 4.01 4.48 3n1rA1 LYS 66 H 0.19 0.06 0.08 -0.55 8.42 8.20 3n1rA1 LYS 66 HA 0.23 -0.00 0.34 -0.75 4.32 4.13 3n1rA1 LYS 66 HB2 0.08 -0.08 0.16 -0.04 1.87 1.99 3n1rA1 LYS 66 HB3 0.07 -0.00 0.05 -0.04 1.79 1.87 3n1rA1 LYS 66 HG2 0.15 0.26 -0.01 -0.04 1.46 1.82 3n1rA1 LYS 66 HG3 -0.22 -0.10 0.09 -0.04 1.46 1.18 3n1rA1 LYS 66 HD2 -0.20 -0.05 0.02 -0.04 1.69 1.42 3n1rA1 LYS 66 HD3 -0.02 -0.01 -0.04 -0.04 1.68 1.57 3n1rA1 LYS 66 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.90 3n1rA1 LYS 66 HE3 -0.05 0.08 0.00 -0.04 2.99 2.99 3n1rA1 ILE 67 H 0.27 0.46 0.28 -0.55 8.25 8.71 3n1rA1 ILE 67 HA 0.12 0.03 0.81 -0.75 4.18 4.39 3n1rA1 ILE 67 HB 0.11 0.09 0.12 -0.04 1.89 2.16 3n1rA1 ILE 67 HG12 -0.01 -0.04 -0.03 -0.04 1.49 1.36 3n1rA1 ILE 67 HG13 0.00 0.00 0.08 -0.04 1.21 1.25 3n1rA1 ILE 67 HG23 0.00 -0.02 -0.24 -0.04 0.93 0.63 3n1rA1 ILE 67 HD13 -0.16 0.03 -0.11 -0.04 0.88 0.59 3n1rA1 THR 68 H 0.20 0.06 0.14 -0.55 8.28 8.13 3n1rA1 THR 68 HA 0.40 0.28 0.94 -0.75 4.39 5.27 3n1rA1 THR 68 HB 0.11 -0.13 0.11 -0.04 4.32 4.37 3n1rA1 THR 68 HG23 0.08 -0.10 0.09 -0.04 1.22 1.25 3n1rA1 ARG 69 H 0.21 0.16 0.15 -0.55 8.46 8.43 3n1rA1 ARG 69 HA -0.34 0.13 0.39 -0.75 4.34 3.77 3n1rA1 ARG 69 HB2 0.07 -0.02 0.15 -0.04 1.90 2.06 3n1rA1 ARG 69 HB3 -0.04 -0.03 0.06 -0.04 1.80 1.75 3n1rA1 ARG 69 HG2 -0.06 -0.00 -0.01 -0.04 1.67 1.56 3n1rA1 ARG 69 HG3 -0.25 0.06 -0.06 -0.04 1.67 1.38 3n1rA1 ARG 69 HD2 0.04 -0.00 0.03 -0.04 3.22 3.25 3n1rA1 ARG 69 HD3 0.11 -0.04 0.00 -0.04 3.22 3.25 3n1rA1 ASN 70 H 0.00 -0.07 -0.17 -0.55 8.53 7.75 3n1rA1 ASN 70 HA -0.08 0.21 0.58 -0.75 4.76 4.72 3n1rA1 ASN 70 HB2 -0.01 0.03 -0.01 -0.04 2.88 2.85 3n1rA1 ASN 70 HB3 -0.03 0.02 0.02 -0.04 2.79 2.76 3n1rA1 ASN 70 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3n1rA1 ASN 70 HD22 0.00 0.05 0.01 -0.04 7.74 7.75 3n1rA1 SER 71 H 0.06 -0.13 -0.15 -0.55 8.46 7.69 3n1rA1 SER 71 HA 0.04 0.06 0.28 -0.75 4.49 4.11 3n1rA1 SER 71 HB2 0.05 0.04 0.16 -0.04 3.95 4.16 3n1rA1 SER 71 HB3 0.08 -0.02 0.16 -0.04 3.93 4.11 3n1rA1 GLU 72 H 0.03 0.11 0.20 -0.55 8.60 8.39 3n1rA1 GLU 72 HA 0.04 0.20 0.39 -0.75 4.29 4.18 3n1rA1 GLU 72 HB2 0.01 -0.04 0.12 -0.04 2.09 2.15 3n1rA1 GLU 72 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 3n1rA1 GLU 72 HG2 0.02 -0.06 0.12 -0.04 2.34 2.38 3n1rA1 GLU 72 HG3 0.01 0.02 0.06 -0.04 2.34 2.39 3n1rA1 ARG 73 H 0.03 0.05 -0.09 -0.55 8.46 7.89 3n1rA1 ARG 73 HA -0.03 0.09 0.40 -0.75 4.34 4.05 3n1rA1 ARG 73 HB2 0.01 -0.05 0.06 -0.04 1.90 1.87 3n1rA1 ARG 73 HB3 -0.05 0.05 -0.01 -0.04 1.80 1.75 3n1rA1 ARG 73 HG2 -0.03 0.02 0.04 -0.04 1.67 1.66 3n1rA1 ARG 73 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.61 3n1rA1 ARG 73 HD2 -0.06 -0.00 -0.01 -0.04 3.22 3.11 3n1rA1 ARG 73 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.14 3n1rA1 PHE 74 H 0.14 0.30 -0.61 -0.55 8.34 7.61 3n1rA1 PHE 74 HA -0.24 -0.04 0.19 -0.75 4.62 3.77 3n1rA1 PHE 74 HB2 -0.04 0.30 0.05 -0.04 3.15 3.41 3n1rA1 PHE 74 HB3 -0.04 0.17 -0.04 -0.04 3.06 3.11 3n1rA1 PHE 74 HD2 -0.19 -0.02 -0.30 -0.04 7.28 6.73 3n1rA1 PHE 74 HE2 -0.11 -0.05 -0.09 -0.04 7.38 7.09 3n1rA1 PHE 74 HZ 0.05 -0.04 -0.06 -0.04 7.32 7.22 3n1rA1 LYS 75 H 0.04 0.40 -0.44 -0.55 8.42 7.87 3n1rA1 LYS 75 HA -0.04 0.10 0.39 -0.75 4.32 4.02 3n1rA1 LYS 75 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 3n1rA1 LYS 75 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 3n1rA1 LYS 75 HG2 0.07 -0.04 0.04 -0.04 1.46 1.49 3n1rA1 LYS 75 HG3 0.14 -0.02 0.01 -0.04 1.46 1.55 3n1rA1 LYS 75 HD2 0.05 -0.05 0.07 -0.04 1.69 1.72 3n1rA1 LYS 75 HD3 0.03 0.39 0.20 -0.04 1.68 2.26 3n1rA1 LYS 75 HE2 0.01 -0.00 0.02 -0.04 2.99 2.98 3n1rA1 LYS 75 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 3n1rA1 GLU 76 H -0.17 0.68 -0.38 -0.55 8.60 8.19 3n1rA1 GLU 76 HA -0.12 0.02 0.52 -0.75 4.29 3.96 3n1rA1 GLU 76 HB2 -0.17 0.17 0.12 -0.04 2.09 2.17 3n1rA1 GLU 76 HB3 -0.13 -0.15 0.08 -0.04 1.99 1.75 3n1rA1 GLU 76 HG2 -0.07 -0.06 0.05 -0.04 2.34 2.22 3n1rA1 GLU 76 HG3 -0.07 -0.00 0.04 -0.04 2.34 2.27 3n1rA1 LEU 77 H -0.46 0.36 -0.24 -0.55 8.37 7.49 3n1rA1 LEU 77 HA -0.31 0.09 0.44 -0.75 4.35 3.81 3n1rA1 LEU 77 HB2 -1.01 0.14 0.05 -0.04 1.64 0.78 3n1rA1 LEU 77 HB3 -0.56 -0.10 -0.15 -0.04 1.64 0.79 3n1rA1 LEU 77 HG -0.79 0.01 -0.06 -0.04 1.64 0.75 3n1rA1 LEU 77 HD13 -1.52 -0.02 -0.21 -0.04 0.93 -0.85 3n1rA1 LEU 77 HD23 -0.40 -0.02 -0.28 -0.04 0.89 0.15 3n1rA1 THR 78 H -0.19 0.54 0.35 -0.55 8.28 8.43 3n1rA1 THR 78 HA -0.15 0.20 0.79 -0.75 4.39 4.48 3n1rA1 THR 78 HB -0.07 0.02 0.08 -0.04 4.32 4.30 3n1rA1 THR 78 HG23 -0.09 0.02 -0.14 -0.04 1.22 0.97 3n1rA1 PRO 79 HA -0.27 0.23 0.22 -0.51 4.44 4.11 3n1rA1 PRO 79 HB2 -0.97 0.01 -0.16 -0.04 2.28 1.13 3n1rA1 PRO 79 HB3 -0.27 0.00 -0.06 -0.04 2.02 1.65 3n1rA1 PRO 79 HG2 -0.04 -0.00 0.06 -0.04 2.03 2.01 3n1rA1 PRO 79 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 3n1rA1 PRO 79 HD2 -0.06 0.09 0.20 -0.04 3.68 3.87 3n1rA1 PRO 79 HD3 -0.09 0.18 0.11 -0.04 3.65 3.82 3n1rA1 ASN 80 H -0.31 0.69 0.35 -0.55 8.53 8.71 3n1rA1 ASN 80 HA -0.11 0.07 0.82 -0.75 4.76 4.78 3n1rA1 ASN 80 HB2 -0.01 0.11 0.13 -0.04 2.88 3.07 3n1rA1 ASN 80 HB3 0.03 -0.02 0.19 -0.04 2.79 2.95 3n1rA1 ASN 80 HD21 0.10 -0.01 -0.02 -0.04 7.03 7.05 3n1rA1 ASN 80 HD22 0.10 0.04 0.01 -0.04 7.74 7.84 3n1rA1 TYR 81 H 0.04 0.20 0.07 -0.55 8.29 8.05 3n1rA1 TYR 81 HA -0.04 0.22 0.78 -0.75 4.56 4.77 3n1rA1 TYR 81 HB2 -0.00 0.01 0.04 -0.04 3.06 3.07 3n1rA1 TYR 81 HB3 0.01 0.00 0.14 -0.04 2.98 3.09 3n1rA1 TYR 81 HD2 -0.03 0.03 -0.04 -0.04 7.15 7.06 3n1rA1 TYR 81 HE2 -0.04 -0.00 -0.05 -0.04 6.85 6.72 3n1rA1 ASN 82 H 0.15 0.03 -0.26 -0.55 8.53 7.90 3n1rA1 ASN 82 HA 0.11 0.09 0.41 -0.75 4.76 4.63 3n1rA1 ASN 82 HB2 0.12 0.00 0.06 -0.04 2.88 3.02 3n1rA1 ASN 82 HB3 0.17 0.01 0.02 -0.04 2.79 2.95 3n1rA1 ASN 82 HD21 0.05 0.06 -0.00 -0.04 7.03 7.10 3n1rA1 ASN 82 HD22 0.07 -0.00 -0.02 -0.04 7.74 7.75 3n1rA1 PRO 83 HA 0.11 0.15 0.49 -0.51 4.44 4.68 3n1rA1 PRO 83 HB2 0.05 -0.00 -0.01 -0.04 2.28 2.28 3n1rA1 PRO 83 HB3 0.06 0.03 0.12 -0.04 2.02 2.19 3n1rA1 PRO 83 HG2 0.05 0.00 0.09 -0.04 2.03 2.13 3n1rA1 PRO 83 HG3 0.07 0.11 0.13 -0.04 2.03 2.29 3n1rA1 PRO 83 HD2 0.07 0.02 0.22 -0.04 3.68 3.95 3n1rA1 PRO 83 HD3 0.10 0.21 0.25 -0.04 3.65 4.16 3n1rA1 ASP 84 H 0.07 0.04 -0.32 -0.55 8.40 7.65 3n1rA1 ASP 84 HA 0.04 0.16 0.57 -0.75 4.63 4.65 3n1rA1 ASP 84 HB2 0.05 -0.03 -0.02 -0.04 2.71 2.66 3n1rA1 ASP 84 HB3 0.04 0.03 0.11 -0.04 2.70 2.83 3n1rA1 ILE 85 H 0.09 0.43 -0.58 -0.55 8.25 7.64 3n1rA1 ILE 85 HA -0.05 0.22 0.96 -0.75 4.18 4.56 3n1rA1 ILE 85 HB 0.11 0.10 -0.04 -0.04 1.89 2.01 3n1rA1 ILE 85 HG12 -0.03 0.03 -0.15 -0.04 1.49 1.31 3n1rA1 ILE 85 HG13 0.04 -0.14 -0.39 -0.04 1.21 0.69 3n1rA1 ILE 85 HG23 -0.57 -0.03 -0.36 -0.04 0.93 -0.06 3n1rA1 ILE 85 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.70 3n1rA1 ILE 86 H -0.12 0.70 0.26 -0.55 8.25 8.53 3n1rA1 ILE 86 HA 0.05 0.17 0.77 -0.75 4.18 4.41 3n1rA1 ILE 86 HB -0.05 -0.04 0.12 -0.04 1.89 1.88 3n1rA1 ILE 86 HG12 0.03 0.04 -0.09 -0.04 1.49 1.42 3n1rA1 ILE 86 HG13 0.01 -0.01 -0.30 -0.04 1.21 0.86 3n1rA1 ILE 86 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.72 3n1rA1 ILE 86 HD13 0.00 -0.00 -0.08 -0.04 0.88 0.76 3n1rA1 PHE 87 H 0.24 0.28 0.09 -0.55 8.34 8.40 3n1rA1 PHE 87 HA 0.02 0.16 0.94 -0.75 4.62 4.99 3n1rA1 PHE 87 HB2 0.04 0.08 0.10 -0.04 3.15 3.33 3n1rA1 PHE 87 HB3 0.04 -0.17 -0.08 -0.04 3.06 2.81 3n1rA1 PHE 87 HD2 0.04 -0.01 -0.18 -0.04 7.28 7.09 3n1rA1 PHE 87 HE2 0.02 0.08 -0.20 -0.04 7.38 7.24 3n1rA1 PHE 87 HZ 0.00 -0.03 -0.11 -0.04 7.32 7.15 3n1rA1 LYS 88 H 0.05 0.54 0.15 -0.55 8.42 8.61 3n1rA1 LYS 88 HA 0.05 0.09 0.37 -0.75 4.32 4.07 3n1rA1 LYS 88 HB2 0.02 0.09 0.17 -0.04 1.87 2.11 3n1rA1 LYS 88 HB3 0.05 -0.13 0.25 -0.04 1.79 1.92 3n1rA1 LYS 88 HG2 0.03 -0.15 -0.14 -0.04 1.46 1.16 3n1rA1 LYS 88 HG3 0.03 0.06 0.01 -0.04 1.46 1.51 3n1rA1 LYS 88 HD2 0.01 0.03 0.03 -0.04 1.69 1.71 3n1rA1 LYS 88 HD3 0.01 0.05 0.10 -0.04 1.68 1.80 3n1rA1 LYS 88 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 3n1rA1 LYS 88 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 3n1rA1 ASP 89 H 0.11 0.10 -0.05 -0.55 8.40 8.01 3n1rA1 ASP 89 HA 0.09 -0.18 0.35 -0.75 4.63 4.13 3n1rA1 ASP 89 HB2 0.13 0.04 -0.20 -0.04 2.71 2.63 3n1rA1 ASP 89 HB3 0.09 0.39 0.04 -0.04 2.70 3.18 3n1rA1 GLU 90 H 0.04 0.11 -0.02 -0.55 8.60 8.19 3n1rA1 GLU 90 HA 0.02 0.24 0.43 -0.75 4.29 4.23 3n1rA1 GLU 90 HB2 0.00 0.07 0.08 -0.04 2.09 2.21 3n1rA1 GLU 90 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 3n1rA1 GLU 90 HG2 0.00 -0.02 -0.23 -0.04 2.34 2.05 3n1rA1 GLU 90 HG3 -0.02 0.05 -0.04 -0.04 2.34 2.29 3n1rA1 GLU 91 H 0.03 -0.10 -0.22 -0.55 8.60 7.77 3n1rA1 GLU 91 HA 0.01 0.20 0.54 -0.75 4.29 4.27 3n1rA1 GLU 91 HB2 0.03 -0.31 0.09 -0.04 2.09 1.86 3n1rA1 GLU 91 HB3 0.01 0.11 0.08 -0.04 1.99 2.15 3n1rA1 GLU 91 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 3n1rA1 GLU 91 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 3n1rA1 ASN 92 H 0.04 0.16 -0.34 -0.55 8.53 7.85 3n1rA1 ASN 92 HA 0.04 0.09 0.31 -0.75 4.76 4.44 3n1rA1 ASN 92 HB2 0.02 0.23 0.16 -0.04 2.88 3.25 3n1rA1 ASN 92 HB3 0.03 -0.02 0.22 -0.04 2.79 2.98 3n1rA1 ASN 92 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.94 3n1rA1 ASN 92 HD22 0.02 -0.01 -0.91 -0.04 7.74 6.81 3n1rA1 THR 93 H 0.04 -0.20 -0.24 -0.55 8.28 7.34 3n1rA1 THR 93 HA 0.05 0.31 0.68 -0.75 4.39 4.68 3n1rA1 THR 93 HB 0.05 0.11 0.05 -0.04 4.32 4.49 3n1rA1 THR 93 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 3n1rA1 GLY 94 H 0.05 -0.08 0.01 -0.55 8.43 7.87 3n1rA1 GLY 94 HA2 0.02 0.04 0.29 -0.51 4.01 3.85 3n1rA1 GLY 94 HA3 0.06 0.31 0.62 -0.51 4.01 4.49 3n1rA1 ALA 95 H 0.09 -0.04 -0.24 -0.55 8.40 7.67 3n1rA1 ALA 95 HA 0.35 0.18 0.30 -0.75 4.34 4.41 3n1rA1 ALA 95 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 3n1rA1 ASP 96 H 0.10 -0.08 -0.25 -0.55 8.40 7.62 3n1rA1 ASP 96 HA 0.19 -0.06 0.39 -0.75 4.63 4.40 3n1rA1 ASP 96 HB2 0.12 -0.06 0.02 -0.04 2.71 2.75 3n1rA1 ASP 96 HB3 0.45 0.15 -0.13 -0.04 2.70 3.13 3n1rA1 ARG 97 H -0.16 0.20 -0.27 -0.55 8.46 7.68 3n1rA1 ARG 97 HA -0.61 0.08 0.36 -0.75 4.34 3.41 3n1rA1 ARG 97 HB2 -0.39 0.08 0.02 -0.04 1.90 1.58 3n1rA1 ARG 97 HB3 -0.70 0.10 0.13 -0.04 1.80 1.29 3n1rA1 ARG 97 HG2 -1.25 -0.05 -0.00 -0.04 1.67 0.33 3n1rA1 ARG 97 HG3 -0.34 -0.12 0.05 -0.04 1.67 1.22 3n1rA1 ARG 97 HD2 -0.19 -0.03 -0.02 -0.04 3.22 2.94 3n1rA1 ARG 97 HD3 -0.62 0.19 -0.02 -0.04 3.22 2.73 3n1rA1 LEU 98 H 0.04 0.32 -0.48 -0.55 8.37 7.70 3n1rA1 LEU 98 HA -0.15 0.08 0.28 -0.75 4.35 3.81 3n1rA1 LEU 98 HB2 0.29 0.13 0.18 -0.04 1.64 2.19 3n1rA1 LEU 98 HB3 -0.27 -0.02 -0.11 -0.04 1.64 1.20 3n1rA1 LEU 98 HG 0.06 0.00 -0.12 -0.04 1.64 1.55 3n1rA1 LEU 98 HD13 0.38 -0.03 -0.10 -0.04 0.93 1.15 3n1rA1 LEU 98 HD23 -0.22 0.01 -0.27 -0.04 0.89 0.38 3n1rA1 MET 99 H -0.15 0.58 0.34 -0.55 8.47 8.69 3n1rA1 MET 99 HA -0.09 0.05 0.73 -0.75 4.52 4.46 3n1rA1 MET 99 HB2 0.01 -0.06 0.11 -0.04 2.15 2.17 3n1rA1 MET 99 HB3 0.05 0.05 -0.24 -0.04 2.03 1.85 3n1rA1 MET 99 HG2 -0.04 0.16 0.06 -0.04 2.63 2.76 3n1rA1 MET 99 HG3 -0.02 0.08 -0.12 -0.04 2.56 2.46 3n1rA1 MET 99 HE3 0.20 -0.01 -0.17 -0.04 2.10 2.08 3n1rA1 THR 100 H -0.08 0.48 0.31 -0.55 8.28 8.43 3n1rA1 THR 100 HA -0.13 0.28 0.68 -0.75 4.39 4.47 3n1rA1 THR 100 HB -0.08 -0.14 0.23 -0.04 4.32 4.29 3n1rA1 THR 100 HG23 -0.11 0.06 0.02 -0.04 1.22 1.15 3n1rA1 GLN 101 H -0.08 0.20 0.24 -0.55 8.47 8.29 3n1rA1 GLN 101 HA -0.06 0.16 0.42 -0.75 4.36 4.12 3n1rA1 GLN 101 HB2 -0.06 0.11 0.18 -0.04 2.15 2.35 3n1rA1 GLN 101 HB3 -0.05 -0.04 0.16 -0.04 2.02 2.04 3n1rA1 GLN 101 HG2 -0.04 0.04 0.03 -0.04 2.40 2.38 3n1rA1 GLN 101 HG3 -0.04 -0.02 -0.10 -0.04 2.39 2.18 3n1rA1 GLN 101 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 3n1rA1 GLN 101 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.61 3n1rA1 ARG 102 H -0.06 0.09 -0.01 -0.55 8.46 7.93 3n1rA1 ARG 102 HA -0.07 0.10 0.40 -0.75 4.34 4.01 3n1rA1 ARG 102 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.87 3n1rA1 ARG 102 HB3 -0.05 0.03 0.05 -0.04 1.80 1.79 3n1rA1 ARG 102 HG2 -0.09 -0.01 -0.18 -0.04 1.67 1.35 3n1rA1 ARG 102 HG3 -0.08 0.01 0.03 -0.04 1.67 1.59 3n1rA1 ARG 102 HD2 -0.04 -0.03 -0.07 -0.04 3.22 3.04 3n1rA1 ARG 102 HD3 -0.03 0.26 -0.08 -0.04 3.22 3.33 3n1rA1 CYS 103 H -0.05 0.03 -0.34 -0.55 8.50 7.60 3n1rA1 CYS 103 HA -0.04 0.06 0.34 -0.75 4.58 4.19 3n1rA1 CYS 103 HB2 0.02 -0.00 0.12 -0.04 2.97 3.07 3n1rA1 CYS 103 HB3 0.00 0.09 0.08 -0.04 2.97 3.11 3n1rA1 LYS 104 H -0.03 0.54 -0.26 -0.55 8.42 8.11 3n1rA1 LYS 104 HA 0.03 -0.01 0.37 -0.75 4.32 3.95 3n1rA1 LYS 104 HB2 -0.04 0.16 0.21 -0.04 1.87 2.16 3n1rA1 LYS 104 HB3 -0.03 0.01 0.07 -0.04 1.79 1.80 3n1rA1 LYS 104 HG2 0.01 -0.12 0.02 -0.04 1.46 1.32 3n1rA1 LYS 104 HG3 -0.03 0.12 -0.04 -0.04 1.46 1.47 3n1rA1 LYS 104 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 3n1rA1 LYS 104 HD3 -0.01 -0.06 -0.04 -0.04 1.68 1.53 3n1rA1 LYS 104 HE2 -0.01 -0.16 0.01 -0.04 2.99 2.78 3n1rA1 LYS 104 HE3 -0.06 0.12 -0.31 -0.04 2.99 2.70 3n1rA1 ASP 105 H -0.06 0.67 -0.03 -0.55 8.40 8.44 3n1rA1 ASP 105 HA -0.05 -0.04 0.28 -0.75 4.63 4.07 3n1rA1 ASP 105 HB2 -0.10 0.12 0.17 -0.04 2.71 2.85 3n1rA1 ASP 105 HB3 -0.07 -0.02 0.03 -0.04 2.70 2.60 3n1rA1 LYS 106 H -0.23 0.52 -0.24 -0.55 8.42 7.92 3n1rA1 LYS 106 HA -0.26 0.17 0.28 -0.75 4.32 3.76 3n1rA1 LYS 106 HB2 -1.33 -0.00 -0.04 -0.04 1.87 0.45 3n1rA1 LYS 106 HB3 -1.19 -0.04 -0.21 -0.04 1.79 0.31 3n1rA1 LYS 106 HG2 -0.36 0.16 -0.01 -0.04 1.46 1.21 3n1rA1 LYS 106 HG3 -0.49 0.05 -0.26 -0.04 1.46 0.72 3n1rA1 LYS 106 HD2 -0.22 0.26 -0.00 -0.04 1.69 1.69 3n1rA1 LYS 106 HD3 -0.19 -0.19 -0.13 -0.04 1.68 1.12 3n1rA1 LYS 106 HE2 -0.13 -0.11 0.01 -0.04 2.99 2.72 3n1rA1 LYS 106 HE3 -0.13 0.21 0.02 -0.04 2.99 3.05 3n1rA1 LEU 107 H -0.06 0.51 -0.27 -0.55 8.37 8.00 3n1rA1 LEU 107 HA 0.32 -0.02 0.27 -0.75 4.35 4.16 3n1rA1 LEU 107 HB2 0.23 0.11 0.06 -0.04 1.64 2.00 3n1rA1 LEU 107 HB3 0.10 0.08 0.13 -0.04 1.64 1.92 3n1rA1 LEU 107 HG 0.08 -0.06 -0.20 -0.04 1.64 1.42 3n1rA1 LEU 107 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.86 3n1rA1 LEU 107 HD23 0.14 -0.01 -0.12 -0.04 0.89 0.85 3n1rA1 ASN 108 H 0.01 0.71 -0.08 -0.55 8.53 8.63 3n1rA1 ASN 108 HA 0.04 -0.04 0.44 -0.75 4.76 4.44 3n1rA1 ASN 108 HB2 0.00 0.17 0.09 -0.04 2.88 3.10 3n1rA1 ASN 108 HB3 0.02 -0.05 -0.02 -0.04 2.79 2.70 3n1rA1 ASN 108 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.92 3n1rA1 ASN 108 HD22 0.01 0.02 -0.07 -0.04 7.74 7.67 3n1rA1 ALA 109 H -0.02 0.59 -0.07 -0.55 8.40 8.35 3n1rA1 ALA 109 HA -0.00 -0.02 0.53 -0.75 4.34 4.08 3n1rA1 ALA 109 HB3 -0.03 0.05 0.15 -0.04 1.41 1.54 3n1rA1 LEU 110 H 0.05 0.61 -0.22 -0.55 8.37 8.27 3n1rA1 LEU 110 HA 0.06 0.01 0.32 -0.75 4.35 3.99 3n1rA1 LEU 110 HB2 0.24 0.06 0.06 -0.04 1.64 1.95 3n1rA1 LEU 110 HB3 0.17 0.15 0.13 -0.04 1.64 2.05 3n1rA1 LEU 110 HG 0.07 -0.05 -0.25 -0.04 1.64 1.36 3n1rA1 LEU 110 HD13 0.08 0.00 -0.27 -0.04 0.93 0.70 3n1rA1 LEU 110 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 3n1rA1 ALA 111 H 0.05 0.58 -0.14 -0.55 8.40 8.35 3n1rA1 ALA 111 HA 0.04 -0.08 0.42 -0.75 4.34 3.96 3n1rA1 ALA 111 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 3n1rA1 ILE 112 H 0.02 0.50 -0.21 -0.55 8.25 8.02 3n1rA1 ILE 112 HA 0.02 -0.02 0.44 -0.75 4.18 3.86 3n1rA1 ILE 112 HB 0.01 0.23 0.23 -0.04 1.89 2.32 3n1rA1 ILE 112 HG12 0.01 -0.06 0.05 -0.04 1.49 1.45 3n1rA1 ILE 112 HG13 0.02 0.04 0.08 -0.04 1.21 1.30 3n1rA1 ILE 112 HG23 -0.01 -0.02 -0.13 -0.04 0.93 0.73 3n1rA1 ILE 112 HD13 0.00 -0.01 0.01 -0.04 0.88 0.84 3n1rA1 SER 113 H 0.01 0.54 -0.05 -0.55 8.46 8.41 3n1rA1 SER 113 HA -0.04 -0.01 0.18 -0.75 4.49 3.87 3n1rA1 SER 113 HB2 -0.06 -0.04 0.03 -0.04 3.95 3.84 3n1rA1 SER 113 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 3n1rA1 VAL 114 H 0.03 0.49 -0.47 -0.55 8.24 7.74 3n1rA1 VAL 114 HA 0.06 0.00 0.47 -0.75 4.13 3.91 3n1rA1 VAL 114 HB 0.10 0.15 0.12 -0.04 2.12 2.44 3n1rA1 VAL 114 HG13 0.29 -0.01 -0.40 -0.04 0.97 0.82 3n1rA1 VAL 114 HG23 0.15 0.02 -0.06 -0.04 0.95 1.01 3n1rA1 MET 115 H 0.06 0.43 0.01 -0.55 8.47 8.42 3n1rA1 MET 115 HA 0.11 0.24 0.39 -0.75 4.52 4.50 3n1rA1 MET 115 HB2 0.03 0.07 0.22 -0.04 2.15 2.42 3n1rA1 MET 115 HB3 0.04 -0.11 0.03 -0.04 2.03 1.95 3n1rA1 MET 115 HG2 0.06 0.15 0.14 -0.04 2.63 2.94 3n1rA1 MET 115 HG3 0.05 0.09 0.22 -0.04 2.56 2.89 3n1rA1 MET 115 HE3 0.03 0.00 0.02 -0.04 2.10 2.10 3n1rA1 ASN 116 H -0.01 0.46 -0.05 -0.55 8.53 8.38 3n1rA1 ASN 116 HA -0.03 -0.04 0.30 -0.75 4.76 4.24 3n1rA1 ASN 116 HB2 -0.07 0.06 0.02 -0.04 2.88 2.85 3n1rA1 ASN 116 HB3 -0.06 -0.03 -0.03 -0.04 2.79 2.62 3n1rA1 ASN 116 HD21 -0.02 -0.05 -0.06 -0.04 7.03 6.86 3n1rA1 ASN 116 HD22 -0.03 -0.00 -0.09 -0.04 7.74 7.58 3n1rA1 GLN 117 H -0.16 0.32 -0.62 -0.55 8.47 7.45 3n1rA1 GLN 117 HA -0.36 -0.02 0.41 -0.75 4.36 3.63 3n1rA1 GLN 117 HB2 -0.50 0.05 0.11 -0.04 2.15 1.77 3n1rA1 GLN 117 HB3 -0.84 0.06 0.15 -0.04 2.02 1.36 3n1rA1 GLN 117 HG2 -1.90 -0.10 -0.06 -0.04 2.40 0.30 3n1rA1 GLN 117 HG3 -2.02 -0.02 -0.17 -0.04 2.39 0.14 3n1rA1 GLN 117 HE21 -0.25 -0.01 0.02 -0.04 6.97 6.69 3n1rA1 GLN 117 HE22 -0.47 -0.05 0.00 -0.04 7.69 7.12 3n1rA1 TRP 118 H 0.05 0.62 -0.08 -0.55 7.97 8.02 3n1rA1 TRP 118 HA 0.00 0.15 0.85 -0.75 4.62 4.87 3n1rA1 TRP 118 HB2 0.01 -0.04 0.17 -0.04 3.23 3.33 3n1rA1 TRP 118 HB3 0.01 -0.07 0.10 -0.04 3.23 3.22 3n1rA1 TRP 118 HD1 0.01 0.03 0.04 -0.04 7.22 7.25 3n1rA1 TRP 118 HE1 0.01 -0.03 -0.02 -0.04 10.20 10.12 3n1rA1 TRP 118 HE3 0.01 0.11 -0.03 -0.04 7.59 7.63 3n1rA1 TRP 118 HZ2 0.01 -0.03 0.01 -0.04 7.44 7.40 3n1rA1 TRP 118 HZ3 -0.00 -0.04 -0.08 -0.04 7.13 6.97 3n1rA1 TRP 118 HH2 0.01 -0.06 -0.18 -0.04 7.19 6.91 3n1rA1 PRO 119 HA 0.07 0.04 0.42 -0.51 4.44 4.46 3n1rA1 PRO 119 HB2 0.05 -0.05 0.04 -0.04 2.28 2.28 3n1rA1 PRO 119 HB3 0.04 -0.04 0.06 -0.04 2.02 2.03 3n1rA1 PRO 119 HG2 0.02 -0.04 0.05 -0.04 2.03 2.02 3n1rA1 PRO 119 HG3 0.01 0.11 0.03 -0.04 2.03 2.14 3n1rA1 PRO 119 HD2 0.08 -0.01 0.11 -0.04 3.68 3.82 3n1rA1 PRO 119 HD3 0.01 0.33 -0.36 -0.04 3.65 3.59 3n1rA1 GLY 120 H 0.06 0.14 0.13 -0.55 8.43 8.22 3n1rA1 GLY 120 HA2 0.04 -0.04 0.39 -0.51 4.01 3.89 3n1rA1 GLY 120 HA3 0.05 0.14 0.79 -0.51 4.01 4.49 3n1rA1 VAL 121 H 0.12 0.62 -0.30 -0.55 8.24 8.13 3n1rA1 VAL 121 HA 0.04 0.01 0.67 -0.75 4.13 4.09 3n1rA1 VAL 121 HB 0.22 0.34 0.13 -0.04 2.12 2.77 3n1rA1 VAL 121 HG13 -0.02 -0.06 -0.02 -0.04 0.97 0.82 3n1rA1 VAL 121 HG23 -0.02 -0.02 -0.05 -0.04 0.95 0.82 3n1rA1 LYS 122 H 0.03 0.00 0.22 -0.55 8.42 8.11 3n1rA1 LYS 122 HA 0.07 0.25 0.91 -0.75 4.32 4.80 3n1rA1 LYS 122 HB2 0.02 -0.09 0.02 -0.04 1.87 1.77 3n1rA1 LYS 122 HB3 0.02 0.20 0.10 -0.04 1.79 2.07 3n1rA1 LYS 122 HG2 0.04 0.05 0.02 -0.04 1.46 1.53 3n1rA1 LYS 122 HG3 0.04 -0.01 -0.36 -0.04 1.46 1.09 3n1rA1 LYS 122 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.54 3n1rA1 LYS 122 HD3 0.03 0.02 -0.05 -0.04 1.68 1.64 3n1rA1 LYS 122 HE2 0.04 -0.03 -0.04 -0.04 2.99 2.91 3n1rA1 LYS 122 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 3n1rA1 LEU 123 H 0.02 0.33 0.26 -0.55 8.37 8.44 3n1rA1 LEU 123 HA -0.00 0.08 0.64 -0.75 4.35 4.31 3n1rA1 LEU 123 HB2 0.02 0.06 0.06 -0.04 1.64 1.75 3n1rA1 LEU 123 HB3 -0.02 0.02 0.15 -0.04 1.64 1.75 3n1rA1 LEU 123 HG -0.10 -0.05 -0.27 -0.04 1.64 1.18 3n1rA1 LEU 123 HD13 -0.04 0.01 -0.03 -0.04 0.93 0.83 3n1rA1 LEU 123 HD23 0.01 -0.01 -0.15 -0.04 0.89 0.69 3n1rA1 ARG 124 H -0.09 0.58 0.31 -0.55 8.46 8.70 3n1rA1 ARG 124 HA -0.16 0.23 1.06 -0.75 4.34 4.72 3n1rA1 ARG 124 HB2 -0.06 -0.01 -0.32 -0.04 1.90 1.48 3n1rA1 ARG 124 HB3 -0.08 -0.03 -0.34 -0.04 1.80 1.31 3n1rA1 ARG 124 HG2 -0.07 -0.12 -0.48 -0.04 1.67 0.95 3n1rA1 ARG 124 HG3 -0.07 0.08 -0.14 -0.04 1.67 1.51 3n1rA1 ARG 124 HD2 -0.02 0.05 -0.11 -0.04 3.22 3.10 3n1rA1 ARG 124 HD3 -0.02 0.02 -0.18 -0.04 3.22 3.00 3n1rA1 VAL 125 H -0.31 0.80 0.30 -0.55 8.24 8.48 3n1rA1 VAL 125 HA -0.14 0.22 1.01 -0.75 4.13 4.47 3n1rA1 VAL 125 HB -0.55 -0.01 0.11 -0.04 2.12 1.64 3n1rA1 VAL 125 HG13 0.08 0.00 -0.28 -0.04 0.97 0.72 3n1rA1 VAL 125 HG23 -0.28 0.02 -0.16 -0.04 0.95 0.49 3n1rA1 THR 126 H -0.07 0.63 0.34 -0.55 8.28 8.63 3n1rA1 THR 126 HA -0.01 0.06 0.75 -0.75 4.39 4.44 3n1rA1 THR 126 HB -0.04 -0.03 -0.01 -0.04 4.32 4.20 3n1rA1 THR 126 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.07 3n1rA1 GLU 127 H -0.01 0.34 0.23 -0.55 8.60 8.61 3n1rA1 GLU 127 HA 0.07 0.05 0.82 -0.75 4.29 4.48 3n1rA1 GLU 127 HB2 -0.02 0.04 -0.16 -0.04 2.09 1.90 3n1rA1 GLU 127 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.96 3n1rA1 GLU 127 HG2 -0.17 -0.03 -0.10 -0.04 2.34 2.00 3n1rA1 GLU 127 HG3 -0.05 0.23 -0.24 -0.04 2.34 2.24 3n1rA1 GLY 128 H 0.14 0.02 -0.01 -0.55 8.43 8.03 3n1rA1 GLY 128 HA2 0.20 0.25 0.96 -0.51 4.01 4.91 3n1rA1 GLY 128 HA3 0.22 0.13 0.46 -0.51 4.01 4.30 3n1rA1 TRP 129 H 0.36 0.40 0.16 -0.55 7.97 8.35 3n1rA1 TRP 129 HA 0.09 0.18 0.78 -0.75 4.62 4.92 3n1rA1 TRP 129 HB2 0.04 0.17 0.18 -0.04 3.23 3.57 3n1rA1 TRP 129 HB3 0.06 0.08 0.17 -0.04 3.23 3.50 3n1rA1 TRP 129 HD1 0.10 0.10 0.04 -0.04 7.22 7.43 3n1rA1 TRP 129 HE1 0.17 0.30 0.00 -0.04 10.20 10.63 3n1rA1 TRP 129 HE3 0.12 0.02 -0.04 -0.04 7.59 7.65 3n1rA1 TRP 129 HZ2 0.23 0.08 -0.32 -0.04 7.44 7.39 3n1rA1 TRP 129 HZ3 0.40 -0.00 -0.10 -0.04 7.13 7.39 3n1rA1 TRP 129 HH2 0.28 -0.08 -0.19 -0.04 7.19 7.16 3n1rA1 ASP 130 H -0.01 0.43 0.07 -0.55 8.40 8.34 3n1rA1 ASP 130 HA -0.22 0.03 0.73 -0.75 4.63 4.41 3n1rA1 ASP 130 HB2 -0.05 0.10 -0.07 -0.04 2.71 2.65 3n1rA1 ASP 130 HB3 -0.14 0.01 -0.06 -0.04 2.70 2.47 3n1rA1 GLU 131 H -0.37 0.08 0.21 -0.55 8.60 7.98 3n1rA1 GLU 131 HA -0.38 0.25 0.80 -0.75 4.29 4.21 3n1rA1 GLU 131 HB2 -0.62 -0.00 0.06 -0.04 2.09 1.48 3n1rA1 GLU 131 HB3 -0.22 0.03 -0.02 -0.04 1.99 1.73 3n1rA1 GLU 131 HG2 -0.14 -0.00 0.07 -0.04 2.34 2.23 3n1rA1 GLU 131 HG3 -0.44 0.05 0.05 -0.04 2.34 1.96 3n1rA1 ASP 132 H -0.10 -0.10 0.13 -0.55 8.40 7.78 3n1rA1 ASP 132 HA -0.01 0.16 0.26 -0.75 4.63 4.29 3n1rA1 ASP 132 HB2 0.17 -0.12 0.04 -0.04 2.71 2.76 3n1rA1 ASP 132 HB3 0.07 0.11 0.02 -0.04 2.70 2.85 3n1rA1 GLY 133 H 0.09 -0.06 -0.30 -0.55 8.43 7.62 3n1rA1 GLY 133 HA2 0.40 -0.00 0.19 -0.51 4.01 4.09 3n1rA1 GLY 133 HA3 0.10 0.22 0.48 -0.51 4.01 4.30 3n1rA1 HIS 134 H -0.13 -0.03 -0.14 -0.55 8.41 7.57 3n1rA1 HIS 134 HA -0.04 0.31 0.81 -0.75 4.63 4.95 3n1rA1 HIS 134 HB2 -0.13 0.05 0.10 -0.04 3.26 3.24 3n1rA1 HIS 134 HB3 -0.10 0.04 -0.10 -0.04 3.20 2.99 3n1rA1 HIS 134 HD2 -0.13 -0.08 -0.06 -0.04 6.97 6.65 3n1rA1 HIS 134 HE1 -0.25 0.02 -0.06 -0.04 7.75 7.42 3n1rA1 HIS 135 H 0.05 0.15 -0.43 -0.55 8.41 7.63 3n1rA1 HIS 135 HA -0.08 0.18 0.82 -0.75 4.63 4.80 3n1rA1 HIS 135 HB2 -0.56 -0.08 -0.02 -0.04 3.26 2.57 3n1rA1 HIS 135 HB3 -0.16 0.05 -0.03 -0.04 3.20 3.02 3n1rA1 HIS 135 HD2 -0.60 -0.11 -0.14 -0.04 6.97 6.08 3n1rA1 HIS 135 HE1 -0.46 0.03 -0.09 -0.04 7.75 7.18 3n1rA1 SER 136 H 0.10 0.12 0.04 -0.55 8.46 8.17 3n1rA1 SER 136 HA 0.08 0.03 0.34 -0.75 4.49 4.19 3n1rA1 SER 136 HB2 0.06 -0.04 0.05 -0.04 3.95 3.97 3n1rA1 SER 136 HB3 0.04 0.11 -0.03 -0.04 3.93 4.01 3n1rA1 GLU 137 H 0.05 0.08 0.14 -0.55 8.60 8.33 3n1rA1 GLU 137 HA 0.09 0.00 0.40 -0.75 4.29 4.02 3n1rA1 GLU 137 HB2 -0.03 0.01 0.10 -0.04 2.09 2.12 3n1rA1 GLU 137 HB3 -0.08 0.01 0.04 -0.04 1.99 1.91 3n1rA1 GLU 137 HG2 -0.03 0.02 0.08 -0.04 2.34 2.37 3n1rA1 GLU 137 HG3 0.01 -0.02 0.12 -0.04 2.34 2.42 3n1rA1 GLU 138 H -0.10 0.07 0.19 -0.55 8.60 8.21 3n1rA1 GLU 138 HA -1.13 -0.04 0.30 -0.75 4.29 2.67 3n1rA1 GLU 138 HB2 -0.19 0.33 0.02 -0.04 2.09 2.21 3n1rA1 GLU 138 HB3 -0.32 -0.05 0.20 -0.04 1.99 1.78 3n1rA1 GLU 138 HG2 -0.72 -0.06 -0.05 -0.04 2.34 1.47 3n1rA1 GLU 138 HG3 -0.25 0.03 -0.21 -0.04 2.34 1.87 3n1rA1 SER 139 H 0.32 0.12 -0.03 -0.55 8.46 8.33 3n1rA1 SER 139 HA 0.06 0.18 0.63 -0.75 4.49 4.61 3n1rA1 SER 139 HB2 0.03 0.34 -0.06 -0.04 3.95 4.22 3n1rA1 SER 139 HB3 -0.32 -0.16 0.01 -0.04 3.93 3.42 3n1rA1 LEU 140 H 0.08 0.26 0.07 -0.55 8.37 8.23 3n1rA1 LEU 140 HA 0.16 0.12 0.37 -0.75 4.35 4.25 3n1rA1 LEU 140 HB2 0.01 0.02 -0.09 -0.04 1.64 1.54 3n1rA1 LEU 140 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 3n1rA1 LEU 140 HG 0.07 -0.02 -0.06 -0.04 1.64 1.59 3n1rA1 LEU 140 HD13 0.05 0.06 -0.17 -0.04 0.93 0.83 3n1rA1 LEU 140 HD23 0.12 0.02 -0.21 -0.04 0.89 0.78 3n1rA1 HIS 141 H -0.08 0.06 -0.46 -0.55 8.41 7.39 3n1rA1 HIS 141 HA 0.01 0.20 0.59 -0.75 4.63 4.68 3n1rA1 HIS 141 HB2 -0.68 -0.07 -0.01 -0.04 3.26 2.46 3n1rA1 HIS 141 HB3 -0.29 0.02 0.04 -0.04 3.20 2.93 3n1rA1 HIS 141 HD2 -0.50 -0.07 -0.07 -0.04 6.97 6.29 3n1rA1 HIS 141 HE1 -0.03 -0.04 -0.29 -0.04 7.75 7.35 3n1rA1 TYR 142 H 0.06 0.35 -0.21 -0.55 8.29 7.94 3n1rA1 TYR 142 HA 0.29 0.20 0.51 -0.75 4.56 4.80 3n1rA1 TYR 142 HB2 0.34 0.11 0.07 -0.04 3.06 3.54 3n1rA1 TYR 142 HB3 0.27 -0.04 0.16 -0.04 2.98 3.33 3n1rA1 TYR 142 HD2 0.16 0.14 0.10 -0.04 7.15 7.50 3n1rA1 TYR 142 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 3n1rA1 GLU 143 H 0.25 0.16 -0.63 -0.55 8.60 7.83 3n1rA1 GLU 143 HA 0.11 0.18 0.83 -0.75 4.29 4.66 3n1rA1 GLU 143 HB2 0.02 0.05 -0.03 -0.04 2.09 2.09 3n1rA1 GLU 143 HB3 -0.04 0.06 0.08 -0.04 1.99 2.04 3n1rA1 GLU 143 HG2 -0.09 0.15 -0.33 -0.04 2.34 2.03 3n1rA1 GLU 143 HG3 0.09 -0.05 -0.17 -0.04 2.34 2.18 3n1rA1 GLY 144 H 0.29 0.25 -0.14 -0.55 8.43 8.28 3n1rA1 GLY 144 HA2 0.12 0.12 0.37 -0.51 4.01 4.11 3n1rA1 GLY 144 HA3 -0.16 0.10 0.51 -0.51 4.01 3.95 3n1rA1 ARG 145 H 0.03 0.38 0.08 -0.55 8.46 8.39 3n1rA1 ARG 145 HA 0.00 0.14 0.88 -0.75 4.34 4.60 3n1rA1 ARG 145 HB2 0.01 -0.05 0.04 -0.04 1.90 1.86 3n1rA1 ARG 145 HB3 0.01 0.17 0.18 -0.04 1.80 2.12 3n1rA1 ARG 145 HG2 -0.03 0.01 -0.26 -0.04 1.67 1.35 3n1rA1 ARG 145 HG3 -0.01 -0.09 -0.18 -0.04 1.67 1.35 3n1rA1 ARG 145 HD2 -0.01 0.36 -0.18 -0.04 3.22 3.35 3n1rA1 ARG 145 HD3 -0.03 -0.11 -0.07 -0.04 3.22 2.96 3n1rA1 ALA 146 H -0.05 0.13 -0.04 -0.55 8.40 7.89 3n1rA1 ALA 146 HA -0.15 0.32 1.06 -0.75 4.34 4.83 3n1rA1 ALA 146 HB3 -0.44 -0.04 -0.25 -0.04 1.41 0.64 3n1rA1 VAL 147 H -0.27 0.75 0.41 -0.55 8.24 8.57 3n1rA1 VAL 147 HA 0.09 0.34 1.08 -0.75 4.13 4.89 3n1rA1 VAL 147 HB -0.04 0.00 -0.01 -0.04 2.12 2.03 3n1rA1 VAL 147 HG13 0.09 -0.01 -0.17 -0.04 0.97 0.83 3n1rA1 VAL 147 HG23 -0.17 -0.01 -0.06 -0.04 0.95 0.67 3n1rA1 ASP 148 H 0.05 0.49 0.41 -0.55 8.40 8.80 3n1rA1 ASP 148 HA -0.01 0.36 1.07 -0.75 4.63 5.30 3n1rA1 ASP 148 HB2 -0.18 -0.17 0.20 -0.04 2.71 2.52 3n1rA1 ASP 148 HB3 -0.62 0.03 -0.01 -0.04 2.70 2.06 3n1rA1 ILE 149 H -0.09 0.69 0.41 -0.55 8.25 8.72 3n1rA1 ILE 149 HA -0.13 0.19 1.37 -0.75 4.18 4.85 3n1rA1 ILE 149 HB -0.15 0.11 0.08 -0.04 1.89 1.88 3n1rA1 ILE 149 HG12 -0.20 0.13 0.03 -0.04 1.49 1.41 3n1rA1 ILE 149 HG13 -0.22 -0.17 -0.01 -0.04 1.21 0.78 3n1rA1 ILE 149 HG23 -0.15 -0.02 -0.28 -0.04 0.93 0.44 3n1rA1 ILE 149 HD13 -0.18 0.00 -0.16 -0.04 0.88 0.51 3n1rA1 THR 150 H -0.16 0.68 0.37 -0.55 8.28 8.62 3n1rA1 THR 150 HA -0.63 0.07 0.56 -0.75 4.39 3.63 3n1rA1 THR 150 HB -0.15 -0.13 0.17 -0.04 4.32 4.17 3n1rA1 THR 150 HG23 -0.15 -0.01 -0.14 -0.04 1.22 0.88 3n1rA1 THR 151 H -0.02 0.06 0.11 -0.55 8.28 7.87 3n1rA1 THR 151 HA -0.05 0.31 0.85 -0.75 4.39 4.74 3n1rA1 THR 151 HB -0.15 0.01 0.12 -0.04 4.32 4.26 3n1rA1 THR 151 HG23 -0.34 0.04 -0.05 -0.04 1.22 0.83 3n1rA1 SER 152 H -0.03 0.47 0.23 -0.55 8.46 8.58 3n1rA1 SER 152 HA -0.02 0.09 0.22 -0.75 4.49 4.02 3n1rA1 SER 152 HB2 -0.00 0.05 0.06 -0.04 3.95 4.02 3n1rA1 SER 152 HB3 -0.01 0.09 -0.04 -0.04 3.93 3.93 3n1rA1 ASP 153 H -0.05 -0.05 -0.43 -0.55 8.40 7.33 3n1rA1 ASP 153 HA -0.02 0.27 0.72 -0.75 4.63 4.85 3n1rA1 ASP 153 HB2 -0.05 0.05 0.08 -0.04 2.71 2.75 3n1rA1 ASP 153 HB3 -0.04 0.08 -0.02 -0.04 2.70 2.68 3n1rA1 ARG 154 H 0.01 0.30 -0.25 -0.55 8.46 7.97 3n1rA1 ARG 154 HA 0.15 0.01 0.24 -0.75 4.34 3.99 3n1rA1 ARG 154 HB2 -0.00 0.17 -0.05 -0.04 1.90 1.97 3n1rA1 ARG 154 HB3 0.05 -0.04 0.14 -0.04 1.80 1.90 3n1rA1 ARG 154 HG2 0.05 0.02 -0.08 -0.04 1.67 1.61 3n1rA1 ARG 154 HG3 0.01 0.01 -0.48 -0.04 1.67 1.17 3n1rA1 ARG 154 HD2 0.01 0.03 -0.11 -0.04 3.22 3.10 3n1rA1 ARG 154 HD3 0.02 -0.04 -0.05 -0.04 3.22 3.12 3n1rA1 ASP 155 H -0.09 -0.00 -0.45 -0.55 8.40 7.31 3n1rA1 ASP 155 HA -0.17 0.17 0.69 -0.75 4.63 4.56 3n1rA1 ASP 155 HB2 -0.15 0.14 0.05 -0.04 2.71 2.71 3n1rA1 ASP 155 HB3 -0.24 -0.05 0.15 -0.04 2.70 2.51 3n1rA1 ARG 156 H -0.31 0.36 0.23 -0.55 8.46 8.18 3n1rA1 ARG 156 HA -1.75 0.03 0.23 -0.75 4.34 2.11 3n1rA1 ARG 156 HB2 -0.25 -0.02 0.11 -0.04 1.90 1.70 3n1rA1 ARG 156 HB3 -0.32 0.08 0.18 -0.04 1.80 1.70 3n1rA1 ARG 156 HG2 -0.33 -0.01 0.09 -0.04 1.67 1.37 3n1rA1 ARG 156 HG3 -0.19 0.06 0.16 -0.04 1.67 1.66 3n1rA1 ARG 156 HD2 -0.10 -0.04 0.03 -0.04 3.22 3.07 3n1rA1 ARG 156 HD3 -0.09 0.17 0.02 -0.04 3.22 3.28 3n1rA1 SER 157 H -0.27 0.02 -0.73 -0.55 8.46 6.93 3n1rA1 SER 157 HA -0.10 0.13 0.53 -0.75 4.49 4.31 3n1rA1 SER 157 HB2 -0.13 -0.01 0.01 -0.04 3.95 3.78 3n1rA1 SER 157 HB3 -0.06 0.06 0.01 -0.04 3.93 3.91 3n1rA1 LYS 158 H -0.26 0.56 -0.01 -0.55 8.42 8.16 3n1rA1 LYS 158 HA -0.01 0.19 0.66 -0.75 4.32 4.41 3n1rA1 LYS 158 HB2 -0.50 -0.01 0.05 -0.04 1.87 1.37 3n1rA1 LYS 158 HB3 -1.39 0.03 0.09 -0.04 1.79 0.49 3n1rA1 LYS 158 HG2 -0.47 0.07 -0.03 -0.04 1.46 0.99 3n1rA1 LYS 158 HG3 -0.41 -0.06 0.04 -0.04 1.46 0.99 3n1rA1 LYS 158 HD2 -0.90 -0.11 0.02 -0.04 1.69 0.66 3n1rA1 LYS 158 HD3 -2.68 0.09 0.00 -0.04 1.68 -0.94 3n1rA1 LYS 158 HE2 -0.51 0.08 -0.00 -0.04 2.99 2.52 3n1rA1 LYS 158 HE3 -0.40 0.04 -0.01 -0.04 2.99 2.58 3n1rA1 TYR 159 H -0.00 0.29 -0.41 -0.55 8.29 7.61 3n1rA1 TYR 159 HA -0.15 0.00 0.26 -0.75 4.56 3.93 3n1rA1 TYR 159 HB2 -0.05 0.20 0.07 -0.04 3.06 3.24 3n1rA1 TYR 159 HB3 -0.39 -0.01 -0.11 -0.04 2.98 2.43 3n1rA1 TYR 159 HD2 -0.08 -0.04 -0.19 -0.04 7.15 6.80 3n1rA1 TYR 159 HE2 -0.07 -0.11 -0.16 -0.04 6.85 6.47 3n1rA1 GLY 160 H 0.14 0.25 -0.17 -0.55 8.43 8.10 3n1rA1 GLY 160 HA2 0.04 0.06 0.37 -0.51 4.01 3.97 3n1rA1 GLY 160 HA3 0.20 0.19 0.26 -0.51 4.01 4.15 3n1rA1 MET 161 H 0.18 0.20 -0.44 -0.55 8.47 7.86 3n1rA1 MET 161 HA 0.12 0.08 0.55 -0.75 4.52 4.51 3n1rA1 MET 161 HB2 0.26 0.01 0.08 -0.04 2.15 2.46 3n1rA1 MET 161 HB3 0.65 0.10 0.10 -0.04 2.03 2.84 3n1rA1 MET 161 HG2 0.10 0.04 -0.01 -0.04 2.63 2.73 3n1rA1 MET 161 HG3 0.02 -0.03 -0.13 -0.04 2.56 2.38 3n1rA1 MET 161 HE3 -0.12 0.01 -0.05 -0.04 2.10 1.90 3n1rA1 LEU 162 H 0.22 0.54 0.01 -0.55 8.37 8.59 3n1rA1 LEU 162 HA 0.30 0.06 0.33 -0.75 4.35 4.27 3n1rA1 LEU 162 HB2 0.10 -0.00 -0.05 -0.04 1.64 1.65 3n1rA1 LEU 162 HB3 -0.05 0.08 0.09 -0.04 1.64 1.72 3n1rA1 LEU 162 HG -0.07 -0.01 -0.28 -0.04 1.64 1.24 3n1rA1 LEU 162 HD13 0.12 0.00 -0.10 -0.04 0.93 0.92 3n1rA1 LEU 162 HD23 -0.23 -0.02 -0.32 -0.04 0.89 0.28 3n1rA1 ALA 163 H -0.06 0.59 -0.29 -0.55 8.40 8.10 3n1rA1 ALA 163 HA -0.11 0.00 0.34 -0.75 4.34 3.82 3n1rA1 ALA 163 HB3 -0.15 0.02 -0.01 -0.04 1.41 1.24 3n1rA1 ARG 164 H 0.02 0.30 -0.29 -0.55 8.46 7.93 3n1rA1 ARG 164 HA 0.01 0.03 0.39 -0.75 4.34 4.01 3n1rA1 ARG 164 HB2 0.03 -0.01 -0.02 -0.04 1.90 1.85 3n1rA1 ARG 164 HB3 0.03 0.19 0.10 -0.04 1.80 2.08 3n1rA1 ARG 164 HG2 0.01 0.01 -0.34 -0.04 1.67 1.30 3n1rA1 ARG 164 HG3 -0.01 0.01 -0.33 -0.04 1.67 1.30 3n1rA1 ARG 164 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.09 3n1rA1 ARG 164 HD3 0.01 -0.09 0.08 -0.04 3.22 3.17 3n1rA1 LEU 165 H 0.03 0.47 -0.25 -0.55 8.37 8.08 3n1rA1 LEU 165 HA -0.00 0.06 0.43 -0.75 4.35 4.08 3n1rA1 LEU 165 HB2 0.05 0.11 0.04 -0.04 1.64 1.80 3n1rA1 LEU 165 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.50 3n1rA1 LEU 165 HG -0.02 0.25 -0.01 -0.04 1.64 1.83 3n1rA1 LEU 165 HD13 -0.20 -0.01 -0.15 -0.04 0.93 0.52 3n1rA1 LEU 165 HD23 -0.13 -0.01 -0.09 -0.04 0.89 0.62 3n1rA1 ALA 166 H 0.02 0.48 -0.20 -0.55 8.40 8.15 3n1rA1 ALA 166 HA 0.20 0.02 0.44 -0.75 4.34 4.24 3n1rA1 ALA 166 HB3 -0.10 0.02 0.04 -0.04 1.41 1.33 3n1rA1 VAL 167 H 0.03 0.43 -0.30 -0.55 8.24 7.86 3n1rA1 VAL 167 HA 0.09 0.11 0.42 -0.75 4.13 3.99 3n1rA1 VAL 167 HB 0.02 0.16 0.16 -0.04 2.12 2.42 3n1rA1 VAL 167 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.78 3n1rA1 VAL 167 HG23 0.01 0.03 0.00 -0.04 0.95 0.94 3n1rA1 GLU 168 H 0.03 0.40 -0.19 -0.55 8.60 8.30 3n1rA1 GLU 168 HA 0.02 0.10 0.55 -0.75 4.29 4.20 3n1rA1 GLU 168 HB2 0.00 0.07 0.13 -0.04 2.09 2.25 3n1rA1 GLU 168 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 3n1rA1 GLU 168 HG2 0.00 -0.03 0.02 -0.04 2.34 2.29 3n1rA1 GLU 168 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.21 3n1rA1 ALA 169 H 0.07 0.45 -0.28 -0.55 8.40 8.10 3n1rA1 ALA 169 HA -0.00 0.04 0.57 -0.75 4.34 4.19 3n1rA1 ALA 169 HB3 0.09 -0.00 0.05 -0.04 1.41 1.51 3n1rA1 GLY 170 H 0.04 0.31 -0.65 -0.55 8.43 7.58 3n1rA1 GLY 170 HA2 -0.00 0.08 0.18 -0.51 4.01 3.76 3n1rA1 GLY 170 HA3 -0.07 0.06 0.55 -0.51 4.01 4.04 3n1rA1 PHE 171 H 0.17 0.40 -0.01 -0.55 8.34 8.34 3n1rA1 PHE 171 HA 0.01 -0.03 0.53 -0.75 4.62 4.38 3n1rA1 PHE 171 HB2 -0.01 0.11 -0.06 -0.04 3.15 3.15 3n1rA1 PHE 171 HB3 0.00 -0.02 -0.08 -0.04 3.06 2.92 3n1rA1 PHE 171 HD2 -0.02 0.10 -0.12 -0.04 7.28 7.19 3n1rA1 PHE 171 HE2 -0.03 0.01 -0.21 -0.04 7.38 7.10 3n1rA1 PHE 171 HZ -0.02 -0.02 -0.17 -0.04 7.32 7.06 3n1rA1 ASP 172 H 0.18 0.14 0.35 -0.55 8.40 8.52 3n1rA1 ASP 172 HA 0.12 0.12 0.34 -0.75 4.63 4.47 3n1rA1 ASP 172 HB2 0.13 -0.12 0.14 -0.04 2.71 2.82 3n1rA1 ASP 172 HB3 0.10 0.36 -0.03 -0.04 2.70 3.10 3n1rA1 TRP 173 H 0.31 0.33 -0.02 -0.55 7.97 8.05 3n1rA1 TRP 173 HA 0.09 0.31 0.65 -0.75 4.62 4.92 3n1rA1 TRP 173 HB2 0.04 0.01 -0.19 -0.04 3.23 3.05 3n1rA1 TRP 173 HB3 0.06 -0.17 0.00 -0.04 3.23 3.09 3n1rA1 TRP 173 HD1 0.04 0.10 -0.03 -0.04 7.22 7.29 3n1rA1 TRP 173 HE1 -0.14 0.29 -0.02 -0.04 10.20 10.29 3n1rA1 TRP 173 HE3 0.20 -0.05 -0.19 -0.04 7.59 7.50 3n1rA1 TRP 173 HZ2 -1.12 0.05 -0.05 -0.04 7.44 6.28 3n1rA1 TRP 173 HZ3 0.05 -0.06 -0.10 -0.04 7.13 6.97 3n1rA1 TRP 173 HH2 -0.91 -0.02 -0.07 -0.04 7.19 6.15 3n1rA1 VAL 174 H -0.32 0.84 0.30 -0.55 8.24 8.51 3n1rA1 VAL 174 HA -0.21 0.19 1.12 -0.75 4.13 4.47 3n1rA1 VAL 174 HB -0.11 -0.01 0.13 -0.04 2.12 2.08 3n1rA1 VAL 174 HG13 -0.14 0.02 -0.08 -0.04 0.97 0.74 3n1rA1 VAL 174 HG23 -0.01 0.02 -0.26 -0.04 0.95 0.66 3n1rA1 TYR 175 H -0.16 0.67 0.34 -0.55 8.29 8.59 3n1rA1 TYR 175 HA -0.29 0.29 1.02 -0.75 4.56 4.82 3n1rA1 TYR 175 HB2 -1.73 0.06 -0.27 -0.04 3.06 1.08 3n1rA1 TYR 175 HB3 -0.25 -0.04 0.05 -0.04 2.98 2.70 3n1rA1 TYR 175 HD2 0.10 0.08 -0.19 -0.04 7.15 7.10 3n1rA1 TYR 175 HE2 0.13 0.11 -0.11 -0.04 6.85 6.94 3n1rA1 TYR 176 H 0.05 0.76 0.17 -0.55 8.29 8.72 3n1rA1 TYR 176 HA -0.19 0.04 0.62 -0.75 4.56 4.27 3n1rA1 TYR 176 HB2 -0.08 0.15 0.10 -0.04 3.06 3.18 3n1rA1 TYR 176 HB3 -0.16 -0.25 0.30 -0.04 2.98 2.83 3n1rA1 TYR 176 HD2 -0.00 0.11 -0.39 -0.04 7.15 6.83 3n1rA1 TYR 176 HE2 0.11 0.09 -0.06 -0.04 6.85 6.95 3n1rA1 GLU 177 H -0.39 0.33 0.22 -0.55 8.60 8.21 3n1rA1 GLU 177 HA -1.31 0.04 0.12 -0.75 4.29 2.38 3n1rA1 GLU 177 HB2 -0.19 0.01 0.10 -0.04 2.09 1.97 3n1rA1 GLU 177 HB3 -0.23 0.02 0.08 -0.04 1.99 1.82 3n1rA1 GLU 177 HG2 -0.00 -0.01 -0.14 -0.04 2.34 2.14 3n1rA1 GLU 177 HG3 0.16 0.01 0.02 -0.04 2.34 2.49 3n1rA1 SER 178 H -0.21 0.44 0.04 -0.55 8.46 8.19 3n1rA1 SER 178 HA 0.14 0.20 0.82 -0.75 4.49 4.89 3n1rA1 SER 178 HB2 -0.06 0.12 -0.03 -0.04 3.95 3.94 3n1rA1 SER 178 HB3 -0.60 0.04 -0.05 -0.04 3.93 3.28 3n1rA1 LYS 179 H 0.13 0.19 0.17 -0.55 8.42 8.36 3n1rA1 LYS 179 HA 0.20 0.14 0.61 -0.75 4.32 4.52 3n1rA1 LYS 179 HB2 -0.08 -0.01 0.14 -0.04 1.87 1.87 3n1rA1 LYS 179 HB3 -0.09 0.03 0.10 -0.04 1.79 1.79 3n1rA1 LYS 179 HG2 -0.45 0.03 0.07 -0.04 1.46 1.07 3n1rA1 LYS 179 HG3 -0.99 -0.02 0.02 -0.04 1.46 0.43 3n1rA1 LYS 179 HD2 -0.32 -0.01 0.06 -0.04 1.69 1.37 3n1rA1 LYS 179 HD3 -0.29 0.02 0.04 -0.04 1.68 1.41 3n1rA1 LYS 179 HE2 -0.61 0.01 0.02 -0.04 2.99 2.37 3n1rA1 LYS 179 HE3 -1.83 -0.00 0.01 -0.04 2.99 1.12 3n1rA1 ALA 180 H 0.08 -0.01 -0.26 -0.55 8.40 7.66 3n1rA1 ALA 180 HA 0.30 0.23 0.81 -0.75 4.34 4.93 3n1rA1 ALA 180 HB3 0.13 0.01 0.04 -0.04 1.41 1.55 3n1rA1 HIS 181 H 0.04 0.30 -0.31 -0.55 8.41 7.89 3n1rA1 HIS 181 HA -0.36 0.13 0.31 -0.75 4.63 3.95 3n1rA1 HIS 181 HB2 -0.11 0.03 0.02 -0.04 3.26 3.16 3n1rA1 HIS 181 HB3 -0.02 0.28 -0.11 -0.04 3.20 3.30 3n1rA1 HIS 181 HD2 0.01 0.04 -0.81 -0.04 6.97 6.17 3n1rA1 HIS 181 HE1 0.08 0.02 -0.12 -0.04 7.75 7.69 3n1rA1 ILE 182 H -0.19 0.63 0.33 -0.55 8.25 8.47 3n1rA1 ILE 182 HA -0.16 0.09 1.00 -0.75 4.18 4.36 3n1rA1 ILE 182 HB -0.22 -0.00 0.09 -0.04 1.89 1.71 3n1rA1 ILE 182 HG12 -0.42 -0.06 -0.05 -0.04 1.49 0.91 3n1rA1 ILE 182 HG13 -0.30 0.02 -0.07 -0.04 1.21 0.82 3n1rA1 ILE 182 HG23 -0.19 0.01 -0.22 -0.04 0.93 0.48 3n1rA1 ILE 182 HD13 -0.71 0.01 -0.16 -0.04 0.88 -0.02 3n1rA1 HIS 183 H 0.05 0.62 0.48 -0.55 8.41 9.02 3n1rA1 HIS 183 HA 0.04 0.25 1.06 -0.75 4.63 5.23 3n1rA1 HIS 183 HB2 0.25 -0.06 0.07 -0.04 3.26 3.48 3n1rA1 HIS 183 HB3 0.14 0.03 0.26 -0.04 3.20 3.58 3n1rA1 HIS 183 HD2 0.43 0.00 -0.21 -0.04 6.97 7.14 3n1rA1 HIS 183 HE1 -0.13 -0.16 -0.14 -0.04 7.75 7.28 3n1rA1 CYS 184 H -0.44 0.69 0.43 -0.55 8.50 8.63 3n1rA1 CYS 184 HA -0.26 0.34 1.01 -0.75 4.58 4.92 3n1rA1 CYS 184 HB2 -1.24 -0.05 -0.01 -0.04 2.97 1.63 3n1rA1 CYS 184 HB3 -0.81 0.08 0.10 -0.04 2.97 2.29 3n1rA1 SER 185 H 0.09 0.62 0.37 -0.55 8.46 8.99 3n1rA1 SER 185 HA 0.03 0.26 1.03 -0.75 4.49 5.06 3n1rA1 SER 185 HB2 0.06 0.06 0.03 -0.04 3.95 4.06 3n1rA1 SER 185 HB3 -0.04 -0.13 -0.18 -0.04 3.93 3.53 3n1rA1 VAL 186 H 0.09 0.51 0.34 -0.55 8.24 8.62 3n1rA1 VAL 186 HA 0.11 0.03 1.06 -0.75 4.13 4.57 3n1rA1 VAL 186 HB -0.02 0.06 0.04 -0.04 2.12 2.16 3n1rA1 VAL 186 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 3n1rA1 VAL 186 HG23 0.01 0.03 -0.04 -0.04 0.95 0.92 3n1rA1 LYS 187 H 0.03 0.12 0.20 -0.55 8.42 8.22 3n1rA1 LYS 187 HA 0.01 0.48 0.63 -0.75 4.32 4.69 3n1rA1 LYS 187 HB2 -0.01 -0.10 0.02 -0.04 1.87 1.74 3n1rA1 LYS 187 HB3 -0.01 0.09 0.09 -0.04 1.79 1.92 3n1rA1 LYS 187 HG2 0.02 0.06 0.04 -0.04 1.46 1.53 3n1rA1 LYS 187 HG3 0.03 -0.04 0.18 -0.04 1.46 1.59 3n1rA1 LYS 187 HD2 -0.00 -0.08 0.02 -0.04 1.69 1.59 3n1rA1 LYS 187 HD3 0.00 -0.03 0.00 -0.04 1.68 1.61 3n1rA1 LYS 187 HE2 0.02 -0.01 0.05 -0.04 2.99 3.02 3n1rA1 LYS 187 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 3n1rA1 ALA 188 H -0.01 0.21 0.23 -0.55 8.40 8.28 3n1rA1 ALA 188 HA -0.03 0.05 0.77 -0.75 4.34 4.37 3n1rA1 ALA 188 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 3n1rA1 GLU 189 H -0.04 0.08 0.06 -0.55 8.60 8.15 3n1rA1 GLU 189 HA -0.03 0.31 0.80 -0.75 4.29 4.62 3n1rA1 GLU 189 HB2 -0.04 -0.05 0.08 -0.04 2.09 2.04 3n1rA1 GLU 189 HB3 -0.03 0.04 0.05 -0.04 1.99 2.01 3n1rA1 GLU 189 HG2 -0.03 0.09 -0.16 -0.04 2.34 2.20 3n1rA1 GLU 189 HG3 -0.03 0.02 -0.39 -0.04 2.34 1.89