============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 14 0.840 13.253 15.233 29.784 -99.200 -91.000 PHE 17 1.000 22.812 17.226 24.994 -99.200 -91.000 PHE 39 1.000 20.406 8.782 23.619 -99.200 -91.000 TYR 42 0.840 23.764 16.219 35.053 -99.200 -91.000 TYR 58 0.840 26.471 7.022 29.059 -99.200 -91.000 HIS 71 0.900 30.992 -2.996 24.517 -99.200 -91.000 PHE 74 1.000 28.762 1.477 25.960 -99.200 -91.000 TYR 90 0.840 25.826 5.870 23.302 -99.200 -91.000 PHE 92 1.000 21.778 6.259 18.841 -99.200 -91.000 HIS 96 0.900 29.744 -0.165 16.598 -99.200 -91.000 TRP 103 1.040 19.732 3.228 23.945 -99.200 -91.000 TRP6 103 1.020 22.066 3.292 23.669 -99.200 -91.000 PHE 107 1.000 23.687 5.404 40.094 -99.200 -91.000 PHE 118 1.000 17.012 10.183 27.178 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3n6yA1 GLY 0 HA2 0.01 -0.07 0.11 -0.51 4.01 3.55 3n6yA1 GLY 0 HA3 0.01 -0.05 0.17 -0.51 4.01 3.63 3n6yA1 ALA 23 H 0.01 0.03 0.06 -0.55 8.40 7.94 3n6yA1 ALA 23 HA 0.01 -0.02 0.39 -0.75 4.34 3.96 3n6yA1 ALA 23 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3n6yA1 GLN 24 H 0.01 0.00 0.16 -0.55 8.47 8.09 3n6yA1 GLN 24 HA 0.01 0.08 0.40 -0.75 4.36 4.09 3n6yA1 GLN 24 HB2 0.01 -0.01 0.14 -0.04 2.15 2.25 3n6yA1 GLN 24 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 3n6yA1 GLN 24 HG2 0.01 -0.01 -0.18 -0.04 2.40 2.18 3n6yA1 GLN 24 HG3 0.01 0.03 0.05 -0.04 2.39 2.44 3n6yA1 GLN 24 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.91 3n6yA1 GLN 24 HE22 0.01 0.02 -0.01 -0.04 7.69 7.67 3n6yA1 ALA 25 H 0.01 0.28 0.21 -0.55 8.40 8.36 3n6yA1 ALA 25 HA 0.01 0.05 0.71 -0.75 4.34 4.36 3n6yA1 ALA 25 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 3n6yA1 GLU 26 H 0.01 0.10 0.10 -0.55 8.60 8.26 3n6yA1 GLU 26 HA 0.01 0.03 0.59 -0.75 4.29 4.17 3n6yA1 VAL 27 H 0.02 0.07 0.14 -0.55 8.24 7.92 3n6yA1 VAL 27 HA 0.02 0.38 0.70 -0.75 4.13 4.48 3n6yA1 VAL 27 HB 0.02 -0.06 0.12 -0.04 2.12 2.15 3n6yA1 VAL 27 HG13 0.03 -0.00 -0.22 -0.04 0.97 0.74 3n6yA1 VAL 27 HG23 0.02 0.00 -0.13 -0.04 0.95 0.81 3n6yA1 ARG 28 H 0.02 0.59 0.29 -0.55 8.46 8.80 3n6yA1 ARG 28 HA -0.00 0.15 0.94 -0.75 4.34 4.67 3n6yA1 ARG 28 HB2 0.01 -0.04 -0.05 -0.04 1.90 1.78 3n6yA1 ARG 28 HB3 0.00 0.12 -0.02 -0.04 1.80 1.86 3n6yA1 ARG 28 HG2 -0.00 0.00 -0.05 -0.04 1.67 1.58 3n6yA1 ARG 28 HG3 0.01 -0.02 -0.58 -0.04 1.67 1.03 3n6yA1 ILE 29 H -0.02 0.13 0.16 -0.55 8.25 7.98 3n6yA1 ILE 29 HA 0.03 0.19 0.71 -0.75 4.18 4.35 3n6yA1 ILE 29 HB -0.02 -0.07 0.17 -0.04 1.89 1.94 3n6yA1 ILE 29 HG12 -0.07 -0.11 0.07 -0.04 1.49 1.33 3n6yA1 ILE 29 HG13 -0.09 0.22 0.08 -0.04 1.21 1.39 3n6yA1 ILE 29 HG23 0.01 -0.03 -0.16 -0.04 0.93 0.72 3n6yA1 ILE 29 HD13 -0.10 0.00 -0.09 -0.04 0.88 0.65 3n6yA1 ASP 30 H 0.05 0.73 0.27 -0.55 8.40 8.90 3n6yA1 ASP 30 HA 0.02 0.05 0.83 -0.75 4.63 4.77 3n6yA1 ASP 30 HB2 0.02 -0.05 -0.12 -0.04 2.71 2.52 3n6yA1 ASP 30 HB3 0.03 -0.01 0.01 -0.04 2.70 2.70 3n6yA1 GLY 31 H 0.02 0.09 0.06 -0.55 8.43 8.05 3n6yA1 GLY 31 HA2 0.02 -0.03 0.33 -0.51 4.01 3.81 3n6yA1 GLY 31 HA3 0.02 0.14 0.45 -0.51 4.01 4.11 3n6yA1 PRO 32 HA 0.04 -0.01 0.34 -0.51 4.44 4.30 3n6yA1 PRO 32 HB2 0.03 0.06 -0.12 -0.04 2.28 2.21 3n6yA1 PRO 32 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 3n6yA1 PRO 32 HG2 0.01 0.04 0.07 -0.04 2.03 2.11 3n6yA1 PRO 32 HG3 0.02 0.00 0.10 -0.04 2.03 2.11 3n6yA1 PRO 32 HD2 0.02 0.16 0.18 -0.04 3.68 4.00 3n6yA1 PRO 32 HD3 0.02 0.05 0.25 -0.04 3.65 3.92 3n6yA1 ILE 33 H 0.07 0.07 0.19 -0.55 8.25 8.03 3n6yA1 ILE 33 HA 0.15 0.18 0.96 -0.75 4.18 4.71 3n6yA1 ILE 33 HB 0.10 -0.09 0.14 -0.04 1.89 1.99 3n6yA1 ILE 33 HG12 0.02 -0.00 -0.01 -0.04 1.49 1.45 3n6yA1 ILE 33 HG13 0.05 0.04 -0.05 -0.04 1.21 1.21 3n6yA1 ILE 33 HG23 0.19 0.02 -0.24 -0.04 0.93 0.86 3n6yA1 ILE 33 HD13 -0.03 -0.01 0.07 -0.04 0.88 0.87 3n6yA1 GLU 34 H 0.12 0.72 0.34 -0.55 8.60 9.23 3n6yA1 GLU 34 HA 0.00 0.00 0.79 -0.75 4.29 4.33 3n6yA1 GLU 34 HB2 -0.01 0.13 0.14 -0.04 2.09 2.31 3n6yA1 GLU 34 HB3 -0.10 -0.09 0.01 -0.04 1.99 1.77 3n6yA1 GLU 34 HG2 -0.04 -0.06 -0.03 -0.04 2.34 2.17 3n6yA1 GLU 34 HG3 0.01 0.08 -0.02 -0.04 2.34 2.37 3n6yA1 TYR 35 H -0.27 0.17 0.20 -0.55 8.29 7.83 3n6yA1 TYR 35 HA 0.19 0.38 0.92 -0.75 4.56 5.29 3n6yA1 TYR 35 HB2 0.28 -0.03 0.03 -0.04 3.06 3.29 3n6yA1 TYR 35 HB3 0.13 0.08 -0.35 -0.04 2.98 2.79 3n6yA1 TYR 35 HD2 0.09 0.19 -0.26 -0.04 7.15 7.13 3n6yA1 TYR 35 HE2 0.00 -0.08 -0.17 -0.04 6.85 6.56 3n6yA1 GLY 36 H 0.48 0.54 0.27 -0.55 8.43 9.17 3n6yA1 GLY 36 HA2 0.41 0.25 0.48 -0.51 4.01 4.63 3n6yA1 GLY 36 HA3 0.06 0.27 0.94 -0.51 4.01 4.77 3n6yA1 VAL 37 H 0.04 0.47 0.28 -0.55 8.24 8.49 3n6yA1 VAL 37 HA 0.16 0.22 0.92 -0.75 4.13 4.68 3n6yA1 VAL 37 HB 0.03 -0.08 0.18 -0.04 2.12 2.21 3n6yA1 VAL 37 HG13 0.05 0.02 -0.07 -0.04 0.97 0.93 3n6yA1 VAL 37 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 3n6yA1 PHE 38 H 0.37 0.61 0.29 -0.55 8.34 9.06 3n6yA1 PHE 38 HA -0.03 0.16 0.55 -0.75 4.62 4.55 3n6yA1 PHE 38 HB2 -0.06 -0.05 0.03 -0.04 3.15 3.02 3n6yA1 PHE 38 HB3 -0.05 0.03 -0.13 -0.04 3.06 2.87 3n6yA1 PHE 38 HD2 -0.05 0.01 -0.16 -0.04 7.28 7.05 3n6yA1 PHE 38 HE2 -0.03 -0.07 -0.21 -0.04 7.38 7.04 3n6yA1 PHE 38 HZ -0.02 0.05 -0.20 -0.04 7.32 7.11 3n6yA1 GLU 39 H 0.01 0.73 0.29 -0.55 8.60 9.08 3n6yA1 GLU 39 HA 0.03 0.12 0.84 -0.75 4.29 4.53 3n6yA1 GLU 39 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 3n6yA1 GLU 39 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 3n6yA1 GLU 39 HG2 0.00 0.03 -0.15 -0.04 2.34 2.17 3n6yA1 GLU 39 HG3 -0.03 0.05 -0.17 -0.04 2.34 2.15 3n6yA1 SER 40 H 0.02 0.21 0.21 -0.55 8.46 8.36 3n6yA1 SER 40 HA 0.01 0.21 0.85 -0.75 4.49 4.81 3n6yA1 SER 40 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 3n6yA1 SER 40 HB3 0.01 0.04 -0.09 -0.04 3.93 3.85 3n6yA1 ARG 41 H -0.00 0.27 0.05 -0.55 8.46 8.23 3n6yA1 ARG 41 HA -0.00 0.21 0.60 -0.75 4.34 4.39 3n6yA1 ARG 41 HB2 -0.00 0.05 0.05 -0.04 1.90 1.95 3n6yA1 ARG 41 HB3 -0.00 0.01 0.05 -0.04 1.80 1.82 3n6yA1 ARG 41 HG2 -0.00 0.19 -0.47 -0.04 1.67 1.34 3n6yA1 ARG 41 HG3 -0.00 0.02 -0.24 -0.04 1.67 1.40 3n6yA1 ARG 41 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3n6yA1 ARG 41 HD3 -0.00 0.00 -0.03 -0.04 3.22 3.15 3n6yA1 SER 55 HA -0.01 -0.10 0.20 -0.75 4.49 3.82 3n6yA1 SER 55 HB2 -0.01 0.01 0.02 -0.04 3.95 3.94 3n6yA1 SER 55 HB3 -0.01 -0.01 0.06 -0.04 3.93 3.93 3n6yA1 GLU 56 H -0.01 0.02 0.06 -0.55 8.60 8.12 3n6yA1 GLU 56 HA 0.00 0.08 0.57 -0.75 4.29 4.18 3n6yA1 GLN 57 H 0.03 0.07 0.08 -0.55 8.47 8.11 3n6yA1 GLN 57 HA 0.01 0.12 0.52 -0.75 4.36 4.26 3n6yA1 GLN 57 HB2 0.17 -0.09 0.07 -0.04 2.15 2.26 3n6yA1 GLN 57 HB3 0.10 0.06 0.03 -0.04 2.02 2.18 3n6yA1 GLN 57 HG2 0.05 0.14 0.07 -0.04 2.40 2.62 3n6yA1 GLN 57 HG3 0.06 -0.04 0.00 -0.04 2.39 2.36 3n6yA1 GLN 57 HE21 0.02 -0.05 -0.21 -0.04 6.97 6.69 3n6yA1 GLN 57 HE22 0.04 0.02 -0.29 -0.04 7.69 7.42 3n6yA1 ASN 58 H -0.03 0.15 0.18 -0.55 8.53 8.28 3n6yA1 ASN 58 HA -0.09 0.07 0.60 -0.75 4.76 4.59 3n6yA1 ASN 58 HB2 -0.04 0.04 0.09 -0.04 2.88 2.93 3n6yA1 ASN 58 HB3 -0.05 -0.05 0.04 -0.04 2.79 2.70 3n6yA1 ASN 58 HD21 -0.05 -0.00 -0.12 -0.04 7.03 6.82 3n6yA1 ASN 58 HD22 -0.04 -0.03 -0.14 -0.04 7.74 7.49 3n6yA1 ILE 59 H -0.16 0.19 0.07 -0.55 8.25 7.80 3n6yA1 ILE 59 HA -0.26 0.30 0.65 -0.75 4.18 4.12 3n6yA1 ILE 59 HB -0.27 -0.03 -0.05 -0.04 1.89 1.49 3n6yA1 ILE 59 HG12 -1.53 -0.01 -0.34 -0.04 1.49 -0.44 3n6yA1 ILE 59 HG13 -0.59 0.04 -0.48 -0.04 1.21 0.13 3n6yA1 ILE 59 HG23 -0.23 -0.01 -0.69 -0.04 0.93 -0.04 3n6yA1 ILE 59 HD13 -0.48 0.01 -0.26 -0.04 0.88 0.11 3n6yA1 GLN 60 H -0.08 0.72 0.15 -0.55 8.47 8.71 3n6yA1 GLN 60 HA -0.07 0.00 0.71 -0.75 4.36 4.24 3n6yA1 GLN 60 HB2 -0.03 0.00 0.08 -0.04 2.15 2.16 3n6yA1 GLN 60 HB3 -0.02 0.00 0.19 -0.04 2.02 2.15 3n6yA1 GLN 60 HG2 -0.02 0.00 -0.11 -0.04 2.40 2.23 3n6yA1 GLN 60 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.36 3n6yA1 GLN 60 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.91 3n6yA1 GLN 60 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 3n6yA1 GLN 61 H -0.11 0.15 0.18 -0.55 8.47 8.15 3n6yA1 GLN 61 HA -0.30 0.50 0.59 -0.75 4.36 4.40 3n6yA1 GLN 61 HB2 -0.25 0.02 0.18 -0.04 2.15 2.06 3n6yA1 GLN 61 HB3 -0.15 -0.07 0.24 -0.04 2.02 1.99 3n6yA1 GLN 61 HG2 -0.32 -0.08 -0.19 -0.04 2.40 1.76 3n6yA1 GLN 61 HG3 -1.23 0.16 0.11 -0.04 2.39 1.39 3n6yA1 GLN 61 HE21 0.00 -0.01 0.02 -0.04 6.97 6.94 3n6yA1 GLN 61 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.58 3n6yA1 THR 62 H 0.01 0.44 0.40 -0.55 8.28 8.58 3n6yA1 THR 62 HA 0.12 0.05 0.54 -0.75 4.39 4.35 3n6yA1 THR 62 HB 0.04 0.14 -0.17 -0.04 4.32 4.29 3n6yA1 THR 62 HG23 0.11 0.04 -0.13 -0.04 1.22 1.20 3n6yA1 THR 63 H 0.15 0.14 0.18 -0.55 8.28 8.21 3n6yA1 THR 63 HA 0.22 0.25 0.87 -0.75 4.39 4.98 3n6yA1 THR 63 HB -0.07 0.04 0.32 -0.04 4.32 4.57 3n6yA1 THR 63 HG23 -0.20 0.00 0.00 -0.04 1.22 0.99 3n6yA1 GLU 64 H 0.12 0.09 0.00 -0.55 8.60 8.26 3n6yA1 GLU 64 HA 0.07 0.22 0.82 -0.75 4.29 4.64 3n6yA1 GLU 64 HB2 0.05 -0.00 0.17 -0.04 2.09 2.26 3n6yA1 GLU 64 HB3 0.04 0.04 0.01 -0.04 1.99 2.04 3n6yA1 GLU 64 HG2 0.05 -0.13 -0.06 -0.04 2.34 2.17 3n6yA1 GLU 64 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 3n6yA1 VAL 65 H -0.00 0.66 0.29 -0.55 8.24 8.63 3n6yA1 VAL 65 HA -0.05 0.21 0.79 -0.75 4.13 4.33 3n6yA1 VAL 65 HB -0.34 -0.06 -0.10 -0.04 2.12 1.58 3n6yA1 VAL 65 HG13 -0.54 0.03 -0.25 -0.04 0.97 0.17 3n6yA1 VAL 65 HG23 -0.35 0.00 -0.37 -0.04 0.95 0.19 3n6yA1 PRO 66 HA 0.03 0.20 0.49 -0.51 4.44 4.64 3n6yA1 PRO 66 HB2 0.05 -0.01 -0.08 -0.04 2.28 2.21 3n6yA1 PRO 66 HB3 0.03 0.03 0.01 -0.04 2.02 2.06 3n6yA1 PRO 66 HG2 0.03 0.05 0.06 -0.04 2.03 2.12 3n6yA1 PRO 66 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 3n6yA1 PRO 66 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 3n6yA1 PRO 66 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 3n6yA1 ALA 67 H 0.03 0.42 0.09 -0.55 8.40 8.40 3n6yA1 ALA 67 HA -0.02 0.10 0.38 -0.75 4.34 4.05 3n6yA1 ALA 67 HB3 -0.03 -0.02 0.01 -0.04 1.41 1.32 3n6yA1 LYS 68 H 0.19 0.61 -0.06 -0.55 8.42 8.61 3n6yA1 LYS 68 HA 0.02 0.10 0.78 -0.75 4.32 4.47 3n6yA1 LYS 68 HB2 0.07 0.01 -0.10 -0.04 1.87 1.81 3n6yA1 LYS 68 HB3 0.04 0.09 -0.06 -0.04 1.79 1.83 3n6yA1 LYS 68 HG2 0.02 0.07 -0.11 -0.04 1.46 1.40 3n6yA1 LYS 68 HG3 0.03 -0.17 -0.71 -0.04 1.46 0.58 3n6yA1 LYS 68 HD2 0.02 -0.04 -0.10 -0.04 1.69 1.53 3n6yA1 LYS 68 HD3 0.03 0.02 -0.10 -0.04 1.68 1.59 3n6yA1 LYS 68 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 3n6yA1 LYS 68 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.92 3n6yA1 LEU 69 H 0.03 0.11 0.07 -0.55 8.37 8.04 3n6yA1 LEU 69 HA 0.12 0.05 0.43 -0.75 4.35 4.20 3n6yA1 LEU 69 HB2 0.02 -0.04 0.09 -0.04 1.64 1.67 3n6yA1 LEU 69 HB3 0.02 0.08 -0.12 -0.04 1.64 1.58 3n6yA1 LEU 69 HG -0.00 -0.03 -0.07 -0.04 1.64 1.50 3n6yA1 LEU 69 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 3n6yA1 LEU 69 HD23 0.00 -0.02 -0.55 -0.04 0.89 0.29 3n6yA1 GLY 70 H 0.07 0.76 0.31 -0.55 8.43 9.03 3n6yA1 GLY 70 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.76 3n6yA1 GLY 70 HA3 0.01 0.11 0.62 -0.51 4.01 4.24 3n6yA1 THR 71 H 0.11 0.34 -0.12 -0.55 8.28 8.07 3n6yA1 THR 71 HA -0.00 0.10 0.63 -0.75 4.39 4.36 3n6yA1 THR 71 HB 0.08 -0.06 0.20 -0.04 4.32 4.50 3n6yA1 THR 71 HG23 -0.02 -0.00 -0.11 -0.04 1.22 1.05 3n6yA1 LYS 72 H -0.04 0.29 0.27 -0.55 8.42 8.39 3n6yA1 LYS 72 HA -0.29 0.22 1.02 -0.75 4.32 4.51 3n6yA1 LYS 72 HB2 -0.21 -0.05 -0.06 -0.04 1.87 1.52 3n6yA1 LYS 72 HB3 -0.09 0.07 0.12 -0.04 1.79 1.85 3n6yA1 LYS 72 HG2 -0.60 -0.01 -0.30 -0.04 1.46 0.52 3n6yA1 LYS 72 HG3 -0.47 -0.03 -0.23 -0.04 1.46 0.69 3n6yA1 LYS 72 HD2 -0.29 -0.03 -0.14 -0.04 1.69 1.20 3n6yA1 LYS 72 HD3 -0.22 0.01 -0.13 -0.04 1.68 1.31 3n6yA1 LYS 72 HE2 -1.72 0.00 -0.18 -0.04 2.99 1.05 3n6yA1 LYS 72 HE3 -0.63 0.02 -0.19 -0.04 2.99 2.14 3n6yA1 PHE 73 H -0.57 0.68 0.37 -0.55 8.34 8.26 3n6yA1 PHE 73 HA 0.07 0.23 1.05 -0.75 4.62 5.22 3n6yA1 PHE 73 HB2 -0.54 0.05 0.03 -0.04 3.15 2.66 3n6yA1 PHE 73 HB3 -0.28 -0.03 -0.19 -0.04 3.06 2.51 3n6yA1 PHE 73 HD2 -1.15 0.01 -0.21 -0.04 7.28 5.89 3n6yA1 PHE 73 HE2 -0.82 -0.02 -0.14 -0.04 7.38 6.36 3n6yA1 PHE 73 HZ -1.42 -0.01 -0.10 -0.04 7.32 5.75 3n6yA1 GLY 74 H 0.18 0.63 0.25 -0.55 8.43 8.95 3n6yA1 GLY 74 HA2 0.05 0.02 0.17 -0.51 4.01 3.74 3n6yA1 GLY 74 HA3 0.04 0.20 0.69 -0.51 4.01 4.43 3n6yA1 ARG 76 HA -0.18 0.07 0.44 -0.75 4.34 3.91 3n6yA1 ARG 76 HB2 0.07 -0.06 -0.03 -0.04 1.90 1.84 3n6yA1 ARG 76 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.68 3n6yA1 ARG 76 HG2 -0.05 -0.01 -0.16 -0.04 1.67 1.41 3n6yA1 ARG 76 HG3 -0.10 0.10 -0.03 -0.04 1.67 1.59 3n6yA1 ARG 76 HD2 -0.02 -0.02 -0.11 -0.04 3.22 3.03 3n6yA1 ARG 76 HD3 0.05 -0.03 -0.11 -0.04 3.22 3.10 3n6yA1 TYR 77 H -0.47 0.55 0.37 -0.55 8.29 8.20 3n6yA1 TYR 77 HA 0.03 0.00 0.88 -0.75 4.56 4.72 3n6yA1 TYR 77 HB2 0.02 0.00 -0.01 -0.04 3.06 3.03 3n6yA1 TYR 77 HB3 0.04 0.00 -0.06 -0.04 2.98 2.91 3n6yA1 TYR 77 HD2 0.04 0.08 -0.33 -0.04 7.15 6.91 3n6yA1 TYR 77 HE2 0.04 -0.01 -0.16 -0.04 6.85 6.67 3n6yA1 GLN 78 H 0.15 0.34 0.21 -0.55 8.47 8.62 3n6yA1 GLN 78 HA 0.05 0.19 1.03 -0.75 4.36 4.88 3n6yA1 GLN 78 HB2 0.05 0.25 0.26 -0.04 2.15 2.68 3n6yA1 GLN 78 HB3 0.04 0.04 0.14 -0.04 2.02 2.19 3n6yA1 GLN 78 HG2 0.01 0.20 0.06 -0.04 2.40 2.64 3n6yA1 GLN 78 HG3 0.03 -0.13 -0.13 -0.04 2.39 2.11 3n6yA1 GLN 78 HE21 0.01 -0.08 0.01 -0.04 6.97 6.87 3n6yA1 GLN 78 HE22 0.02 0.03 0.02 -0.04 7.69 7.73 3n6yA1 LEU 79 H 0.07 0.29 0.13 -0.55 8.37 8.32 3n6yA1 LEU 79 HA 0.06 0.29 0.97 -0.75 4.35 4.92 3n6yA1 LEU 79 HB2 0.07 0.00 0.02 -0.04 1.64 1.70 3n6yA1 LEU 79 HB3 0.06 0.04 -0.12 -0.04 1.64 1.58 3n6yA1 LEU 79 HG 0.25 -0.07 -0.35 -0.04 1.64 1.43 3n6yA1 LEU 79 HD13 0.14 -0.01 -0.15 -0.04 0.93 0.86 3n6yA1 LEU 79 HD23 0.05 0.02 -0.27 -0.04 0.89 0.65 3n6yA1 SER 80 H 0.03 0.57 0.23 -0.55 8.46 8.75 3n6yA1 SER 80 HA 0.02 0.14 0.81 -0.75 4.49 4.70 3n6yA1 SER 80 HB2 0.01 -0.03 0.08 -0.04 3.95 3.98 3n6yA1 SER 80 HB3 0.02 -0.00 0.05 -0.04 3.93 3.95 3n6yA1 GLY 81 H 0.02 0.16 0.10 -0.55 8.43 8.16 3n6yA1 GLY 81 HA2 0.01 0.01 0.17 -0.51 4.01 3.69 3n6yA1 GLY 81 HA3 0.02 0.30 0.19 -0.51 4.01 4.01 3n6yA1 LYS 82 H 0.02 0.11 -0.34 -0.55 8.42 7.66 3n6yA1 LYS 82 HA 0.02 0.01 0.22 -0.75 4.32 3.82 3n6yA1 LYS 82 HB2 0.02 0.09 -0.00 -0.04 1.87 1.94 3n6yA1 LYS 82 HB3 0.02 -0.06 -0.28 -0.04 1.79 1.44 3n6yA1 LYS 82 HG2 0.04 -0.04 -0.16 -0.04 1.46 1.26 3n6yA1 LYS 82 HG3 0.04 0.08 -0.26 -0.04 1.46 1.27 3n6yA1 LYS 82 HD2 0.03 -0.16 -0.19 -0.04 1.69 1.33 3n6yA1 LYS 82 HD3 0.05 -0.06 -0.10 -0.04 1.68 1.53 3n6yA1 LYS 82 HE2 0.03 0.12 0.03 -0.04 2.99 3.13 3n6yA1 LYS 82 HE3 0.02 0.05 -0.04 -0.04 2.99 2.98 3n6yA1 GLN 83 H 0.02 0.17 0.20 -0.55 8.47 8.32 3n6yA1 GLN 83 HA 0.01 0.19 0.79 -0.75 4.36 4.60 3n6yA1 GLN 83 HB2 0.01 -0.02 0.04 -0.04 2.15 2.14 3n6yA1 GLN 83 HB3 0.01 -0.12 0.10 -0.04 2.02 1.97 3n6yA1 GLN 83 HG2 0.01 0.05 -0.07 -0.04 2.40 2.35 3n6yA1 GLN 83 HG3 0.01 0.09 -0.84 -0.04 2.39 1.61 3n6yA1 GLN 83 HE21 0.01 0.31 -0.27 -0.04 6.97 6.98 3n6yA1 GLN 83 HE22 0.01 0.04 -0.19 -0.04 7.69 7.51 3n6yA1 GLU 84 H 0.01 0.19 0.15 -0.55 8.60 8.41 3n6yA1 GLU 84 HA 0.01 0.17 0.44 -0.75 4.29 4.17 3n6yA1 GLU 84 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 3n6yA1 GLU 84 HB3 0.01 0.02 0.05 -0.04 1.99 2.03 3n6yA1 GLU 84 HG2 0.01 -0.01 0.10 -0.04 2.34 2.40 3n6yA1 GLU 84 HG3 0.01 0.01 0.05 -0.04 2.34 2.37 3n6yA1 GLY 85 H 0.01 0.06 -0.15 -0.55 8.43 7.80 3n6yA1 GLY 85 HA2 0.01 0.15 0.51 -0.51 4.01 4.18 3n6yA1 GLY 85 HA3 0.01 -0.03 0.29 -0.51 4.01 3.77 3n6yA1 ASP 86 H 0.02 0.26 -0.60 -0.55 8.40 7.54 3n6yA1 ASP 86 HA 0.02 0.01 0.37 -0.75 4.63 4.27 3n6yA1 ASP 86 HB2 0.02 0.10 0.06 -0.04 2.71 2.86 3n6yA1 ASP 86 HB3 0.02 0.09 0.06 -0.04 2.70 2.83 3n6yA1 THR 87 H 0.02 0.05 0.17 -0.55 8.28 7.97 3n6yA1 THR 87 HA 0.02 0.08 0.60 -0.75 4.39 4.34 3n6yA1 THR 87 HB 0.03 -0.04 0.13 -0.04 4.32 4.40 3n6yA1 THR 87 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 3n6yA1 PRO 88 HA 0.04 0.02 0.53 -0.51 4.44 4.52 3n6yA1 PRO 88 HB2 0.04 0.01 -0.13 -0.04 2.28 2.17 3n6yA1 PRO 88 HB3 0.03 -0.01 0.05 -0.04 2.02 2.05 3n6yA1 PRO 88 HG2 0.04 0.00 -0.10 -0.04 2.03 1.93 3n6yA1 PRO 88 HG3 0.03 0.01 0.01 -0.04 2.03 2.04 3n6yA1 PRO 88 HD2 0.03 0.00 0.21 -0.04 3.68 3.88 3n6yA1 PRO 88 HD3 0.03 0.21 0.24 -0.04 3.65 4.08 3n6yA1 LEU 89 H 0.06 0.58 0.30 -0.55 8.37 8.76 3n6yA1 LEU 89 HA 0.08 0.30 0.99 -0.75 4.35 4.96 3n6yA1 LEU 89 HB2 0.08 -0.10 0.11 -0.04 1.64 1.69 3n6yA1 LEU 89 HB3 0.09 0.03 -0.01 -0.04 1.64 1.71 3n6yA1 LEU 89 HG 0.07 -0.01 0.00 -0.04 1.64 1.66 3n6yA1 LEU 89 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.93 3n6yA1 LEU 89 HD23 0.06 0.02 -0.16 -0.04 0.89 0.77 3n6yA1 THR 90 H 0.13 0.79 0.32 -0.55 8.28 8.97 3n6yA1 THR 90 HA 0.10 0.20 0.89 -0.75 4.39 4.83 3n6yA1 THR 90 HB 0.13 0.01 0.13 -0.04 4.32 4.56 3n6yA1 THR 90 HG23 0.06 -0.03 -0.20 -0.04 1.22 1.02 3n6yA1 LEU 91 H 0.13 0.80 0.24 -0.55 8.37 8.99 3n6yA1 LEU 91 HA 0.05 0.00 0.90 -0.75 4.35 4.55 3n6yA1 LEU 91 HB2 0.18 0.00 0.21 -0.04 1.64 1.99 3n6yA1 LEU 91 HB3 -0.13 0.02 -0.03 -0.04 1.64 1.46 3n6yA1 LEU 91 HG 0.05 0.05 -0.06 -0.04 1.64 1.63 3n6yA1 LEU 91 HD13 0.11 -0.00 -0.22 -0.04 0.93 0.77 3n6yA1 LEU 91 HD23 0.14 -0.01 -0.02 -0.04 0.89 0.95 3n6yA1 LEU 92 H 0.09 0.33 0.17 -0.55 8.37 8.41 3n6yA1 LEU 92 HA 0.19 0.00 0.85 -0.75 4.35 4.63 3n6yA1 LEU 92 HB2 0.16 0.00 -0.04 -0.04 1.64 1.72 3n6yA1 LEU 92 HB3 0.29 0.00 0.16 -0.04 1.64 2.05 3n6yA1 LEU 92 HG 0.13 0.00 -0.32 -0.04 1.64 1.41 3n6yA1 LEU 92 HD13 0.08 0.03 -0.07 -0.04 0.93 0.92 3n6yA1 LEU 92 HD23 0.08 -0.00 -0.07 -0.04 0.89 0.86 3n6yA1 TYR 93 H 0.48 0.75 0.34 -0.55 8.29 9.31 3n6yA1 TYR 93 HA 0.21 0.22 0.99 -0.75 4.56 5.23 3n6yA1 TYR 93 HB2 0.38 -0.19 0.22 -0.04 3.06 3.43 3n6yA1 TYR 93 HB3 0.32 0.04 -0.05 -0.04 2.98 3.24 3n6yA1 TYR 93 HD2 0.23 0.06 -0.12 -0.04 7.15 7.28 3n6yA1 TYR 93 HE2 0.08 0.00 -0.23 -0.04 6.85 6.66 3n6yA1 LEU 94 H 0.18 0.81 0.36 -0.55 8.37 9.17 3n6yA1 LEU 94 HA -0.01 0.20 1.09 -0.75 4.35 4.87 3n6yA1 LEU 94 HB2 0.07 -0.10 0.27 -0.04 1.64 1.84 3n6yA1 LEU 94 HB3 -0.01 0.08 0.09 -0.04 1.64 1.76 3n6yA1 LEU 94 HG 0.08 0.00 -0.09 -0.04 1.64 1.60 3n6yA1 LEU 94 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 3n6yA1 LEU 94 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 3n6yA1 THR 95 H -0.23 0.69 0.31 -0.55 8.28 8.49 3n6yA1 THR 95 HA -1.02 0.20 0.82 -0.75 4.39 3.64 3n6yA1 THR 95 HB -1.76 0.08 0.04 -0.04 4.32 2.64 3n6yA1 THR 95 HG23 -0.29 0.01 -0.31 -0.04 1.22 0.58 3n6yA1 PRO 96 HA -0.18 0.12 0.73 -0.51 4.44 4.60 3n6yA1 PRO 96 HB2 -0.09 0.08 -0.10 -0.04 2.28 2.13 3n6yA1 PRO 96 HB3 -0.07 -0.06 0.15 -0.04 2.02 2.00 3n6yA1 PRO 96 HG2 0.03 0.20 -0.48 -0.04 2.03 1.74 3n6yA1 PRO 96 HG3 -0.18 -0.04 -0.30 -0.04 2.03 1.48 3n6yA1 PRO 96 HD2 -0.96 0.09 0.00 -0.04 3.68 2.76 3n6yA1 PRO 96 HD3 -2.03 0.10 0.02 -0.04 3.65 1.70 3n6yA1 GLY 97 H -0.32 -0.01 -0.47 -0.55 8.43 7.08 3n6yA1 GLY 97 HA2 -0.13 -0.04 0.05 -0.51 4.01 3.38 3n6yA1 GLY 97 HA3 -0.08 0.16 0.66 -0.51 4.01 4.23 3n6yA1 VAL 98 H -0.06 0.53 0.14 -0.55 8.24 8.30 3n6yA1 VAL 98 HA 0.16 0.24 0.69 -0.75 4.13 4.47 3n6yA1 VAL 98 HB 0.28 -0.03 0.18 -0.04 2.12 2.52 3n6yA1 VAL 98 HG13 0.46 0.04 -0.26 -0.04 0.97 1.18 3n6yA1 VAL 98 HG23 0.30 0.00 -0.01 -0.04 0.95 1.20 3n6yA1 VAL 99 H 0.14 0.32 0.09 -0.55 8.24 8.24 3n6yA1 VAL 99 HA 0.10 0.22 0.91 -0.75 4.13 4.60 3n6yA1 VAL 99 HB 0.05 -0.00 0.09 -0.04 2.12 2.22 3n6yA1 VAL 99 HG13 0.01 0.04 -0.29 -0.04 0.97 0.68 3n6yA1 VAL 99 HG23 0.02 0.01 -0.18 -0.04 0.95 0.76 3n6yA1 THR 100 H 0.17 0.48 0.17 -0.55 8.28 8.55 3n6yA1 THR 100 HA -0.56 0.12 0.48 -0.75 4.39 3.69 3n6yA1 THR 100 HB -0.07 -0.05 0.12 -0.04 4.32 4.29 3n6yA1 THR 100 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 3n6yA1 PRO 101 HA -0.06 0.15 0.40 -0.51 4.44 4.41 3n6yA1 PRO 101 HB2 -0.04 0.02 0.01 -0.04 2.28 2.23 3n6yA1 PRO 101 HB3 -0.03 0.06 0.10 -0.04 2.02 2.12 3n6yA1 PRO 101 HG2 -0.04 0.05 0.08 -0.04 2.03 2.08 3n6yA1 PRO 101 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 3n6yA1 PRO 101 HD2 -0.24 0.09 0.19 -0.04 3.68 3.67 3n6yA1 PRO 101 HD3 -1.18 0.12 0.20 -0.04 3.65 2.75 3n6yA1 ASP 102 H -0.03 0.04 -0.35 -0.55 8.40 7.52 3n6yA1 ASP 102 HA -0.00 0.16 0.53 -0.75 4.63 4.55 3n6yA1 ASP 102 HB2 0.01 0.05 0.13 -0.04 2.71 2.85 3n6yA1 ASP 102 HB3 0.01 0.01 0.06 -0.04 2.70 2.74 3n6yA1 GLY 103 H -0.02 0.51 -0.53 -0.55 8.43 7.85 3n6yA1 GLY 103 HA2 -0.01 0.06 0.19 -0.51 4.01 3.74 3n6yA1 GLY 103 HA3 -0.01 0.12 0.50 -0.51 4.01 4.11 3n6yA1 GLN 104 H 0.00 -0.03 -0.30 -0.55 8.47 7.60 3n6yA1 GLN 104 HA -0.09 0.12 0.54 -0.75 4.36 4.18 3n6yA1 GLN 104 HB2 -0.02 -0.08 0.01 -0.04 2.15 2.02 3n6yA1 GLN 104 HB3 -0.23 0.07 -0.02 -0.04 2.02 1.79 3n6yA1 GLN 104 HG2 -0.03 0.07 -0.17 -0.04 2.40 2.24 3n6yA1 GLN 104 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.25 3n6yA1 GLN 104 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 3n6yA1 GLN 104 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 3n6yA1 ARG 105 H -0.16 0.16 0.18 -0.55 8.46 8.09 3n6yA1 ARG 105 HA -0.06 0.00 0.82 -0.75 4.34 4.35 3n6yA1 ARG 105 HB2 -0.06 0.00 -0.02 -0.04 1.90 1.77 3n6yA1 ARG 105 HB3 -0.11 0.00 0.11 -0.04 1.80 1.77 3n6yA1 ARG 105 HG2 -0.10 -0.10 -0.31 -0.04 1.67 1.11 3n6yA1 ARG 105 HG3 -0.06 0.00 -0.31 -0.04 1.67 1.26 3n6yA1 ARG 105 HD2 -0.04 0.05 -0.10 -0.04 3.22 3.08 3n6yA1 ARG 105 HD3 -0.06 0.00 -0.05 -0.04 3.22 3.07 3n6yA1 HIS 106 H 0.04 0.93 0.24 -0.55 8.41 9.07 3n6yA1 HIS 106 HA -0.22 0.12 0.89 -0.75 4.63 4.67 3n6yA1 HIS 106 HB2 -0.27 -0.02 0.21 -0.04 3.26 3.13 3n6yA1 HIS 106 HB3 -0.84 0.10 0.04 -0.04 3.20 2.45 3n6yA1 HIS 106 HD2 0.09 0.21 0.03 -0.04 6.97 7.26 3n6yA1 HIS 106 HE1 0.09 0.00 -0.05 -0.04 7.75 7.76 3n6yA1 ASP 107 H -0.18 0.23 0.08 -0.55 8.40 7.99 3n6yA1 ASP 107 HA -0.22 0.07 0.69 -0.75 4.63 4.42 3n6yA1 ASP 107 HB2 -0.12 0.00 0.05 -0.04 2.71 2.60 3n6yA1 ASP 107 HB3 -0.12 0.08 0.08 -0.04 2.70 2.70 3n6yA1 LYS 108 H -0.22 0.13 0.12 -0.55 8.42 7.89 3n6yA1 LYS 108 HA -0.11 0.00 0.65 -0.75 4.32 4.10 3n6yA1 LYS 108 HB2 0.03 0.00 0.07 -0.04 1.87 1.93 3n6yA1 LYS 108 HB3 -0.05 0.01 0.03 -0.04 1.79 1.74 3n6yA1 LYS 108 HG2 -0.06 -0.08 0.01 -0.04 1.46 1.29 3n6yA1 LYS 108 HG3 -0.02 -0.03 -0.25 -0.04 1.46 1.13 3n6yA1 LYS 108 HD2 0.02 0.00 -0.14 -0.04 1.69 1.53 3n6yA1 LYS 108 HD3 -0.01 0.00 -0.07 -0.04 1.68 1.56 3n6yA1 LYS 108 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 3n6yA1 LYS 108 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 3n6yA1 PHE 109 H 0.20 0.66 0.32 -0.55 8.34 8.97 3n6yA1 PHE 109 HA 0.11 0.15 0.70 -0.75 4.62 4.83 3n6yA1 PHE 109 HB2 0.10 -0.02 0.11 -0.04 3.15 3.30 3n6yA1 PHE 109 HB3 0.06 0.05 0.01 -0.04 3.06 3.15 3n6yA1 PHE 109 HD2 0.05 0.01 -0.00 -0.04 7.28 7.29 3n6yA1 PHE 109 HE2 -0.10 0.00 -0.04 -0.04 7.38 7.20 3n6yA1 PHE 109 HZ 0.03 -0.01 -0.03 -0.04 7.32 7.27 3n6yA1 GLU 110 H 0.25 0.23 0.13 -0.55 8.60 8.66 3n6yA1 GLU 110 HA 0.25 0.33 0.95 -0.75 4.29 5.06 3n6yA1 GLU 110 HB2 0.11 -0.03 0.06 -0.04 2.09 2.20 3n6yA1 GLU 110 HB3 0.10 0.02 -0.08 -0.04 1.99 2.00 3n6yA1 GLU 110 HG2 0.11 0.01 -0.04 -0.04 2.34 2.39 3n6yA1 GLU 110 HG3 0.10 -0.05 -0.27 -0.04 2.34 2.08 3n6yA1 VAL 111 H 0.22 0.52 0.26 -0.55 8.24 8.69 3n6yA1 VAL 111 HA 0.11 0.16 0.93 -0.75 4.13 4.58 3n6yA1 VAL 111 HB 0.26 -0.03 0.13 -0.04 2.12 2.44 3n6yA1 VAL 111 HG13 0.09 0.01 -0.13 -0.04 0.97 0.90 3n6yA1 VAL 111 HG23 0.14 -0.00 -0.14 -0.04 0.95 0.91 3n6yA1 VAL 112 H 0.07 0.18 0.16 -0.55 8.24 8.10 3n6yA1 VAL 112 HA 0.07 0.34 1.03 -0.75 4.13 4.82 3n6yA1 VAL 112 HB 0.05 -0.02 0.14 -0.04 2.12 2.24 3n6yA1 VAL 112 HG13 0.04 0.02 -0.10 -0.04 0.97 0.89 3n6yA1 VAL 112 HG23 0.05 0.00 -0.07 -0.04 0.95 0.89 3n6yA1 GLN 113 H 0.07 0.66 0.23 -0.55 8.47 8.88 3n6yA1 GLN 113 HA 0.04 0.00 0.89 -0.75 4.36 4.54 3n6yA1 GLN 113 HB2 0.06 0.00 -0.10 -0.04 2.15 2.07 3n6yA1 GLN 113 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 3n6yA1 GLN 113 HG2 0.04 0.13 -0.35 -0.04 2.40 2.18 3n6yA1 GLN 113 HG3 0.03 0.00 -0.00 -0.04 2.39 2.38 3n6yA1 GLN 113 HE21 0.03 -0.07 0.01 -0.04 6.97 6.90 3n6yA1 GLN 113 HE22 0.04 0.04 -0.06 -0.04 7.69 7.66 3n6yA1 LYS 114 H 0.03 0.17 0.08 -0.55 8.42 8.14 3n6yA1 LYS 114 HA 0.03 0.03 0.57 -0.75 4.32 4.20 3n6yA1 LYS 114 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 3n6yA1 LYS 114 HB3 0.02 -0.03 0.10 -0.04 1.79 1.83 3n6yA1 LYS 114 HG2 0.02 0.11 -0.18 -0.04 1.46 1.36 3n6yA1 LYS 114 HG3 0.02 0.05 0.08 -0.04 1.46 1.57 3n6yA1 LYS 114 HD2 0.02 -0.01 0.05 -0.04 1.69 1.70 3n6yA1 LYS 114 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 3n6yA1 LYS 114 HE2 0.01 -0.06 0.04 -0.04 2.99 2.94 3n6yA1 LYS 114 HE3 0.01 -0.05 0.02 -0.04 2.99 2.94 3n6yA1 LEU 115 H 0.03 0.15 0.16 -0.55 8.37 8.16 3n6yA1 LEU 115 HA 0.04 0.04 0.53 -0.75 4.35 4.20 3n6yA1 LEU 115 HB2 0.03 0.08 0.07 -0.04 1.64 1.78 3n6yA1 LEU 115 HB3 0.03 -0.02 -0.12 -0.04 1.64 1.50 3n6yA1 LEU 115 HG 0.04 -0.06 0.05 -0.04 1.64 1.63 3n6yA1 LEU 115 HD13 0.04 0.00 -0.06 -0.04 0.93 0.87 3n6yA1 LEU 115 HD23 0.06 0.00 -0.07 -0.04 0.89 0.84 3n6yA1 VAL 116 H 0.02 0.21 0.07 -0.55 8.24 7.99 3n6yA1 VAL 116 HA 0.01 0.20 0.80 -0.75 4.13 4.39 3n6yA1 VAL 116 HB 0.01 0.02 0.16 -0.04 2.12 2.27 3n6yA1 VAL 116 HG13 0.01 -0.06 -0.10 -0.04 0.97 0.78 3n6yA1 VAL 116 HG23 0.01 0.05 -0.13 -0.04 0.95 0.84 3n6yA1 PRO 117 HA 0.02 0.07 0.12 -0.51 4.44 4.13 3n6yA1 PRO 117 HB2 0.01 -0.03 0.01 -0.04 2.28 2.23 3n6yA1 PRO 117 HB3 0.01 0.25 0.03 -0.04 2.02 2.27 3n6yA1 PRO 117 HG2 0.01 -0.02 -0.03 -0.04 2.03 1.94 3n6yA1 PRO 117 HG3 0.01 -0.03 -0.40 -0.04 2.03 1.57 3n6yA1 PRO 117 HD2 0.01 0.05 0.09 -0.04 3.68 3.79 3n6yA1 PRO 117 HD3 0.01 0.35 -0.09 -0.04 3.65 3.88 3n6yA1 GLY 118 H 0.01 0.02 -0.35 -0.55 8.43 7.56 3n6yA1 GLY 118 HA2 0.01 0.16 0.30 -0.51 4.01 3.96 3n6yA1 GLY 118 HA3 0.00 -0.06 0.23 -0.51 4.01 3.68 3n6yA1 ALA 119 H 0.01 0.32 -0.31 -0.55 8.40 7.87 3n6yA1 ALA 119 HA -0.00 0.09 0.79 -0.75 4.34 4.46 3n6yA1 ALA 119 HB3 -0.00 0.01 0.11 -0.04 1.41 1.49 3n6yA1 PRO 120 HA 0.00 0.11 0.39 -0.51 4.44 4.43 3n6yA1 PRO 120 HB2 -0.01 -0.00 -0.01 -0.04 2.28 2.22 3n6yA1 PRO 120 HB3 -0.00 0.01 0.11 -0.04 2.02 2.09 3n6yA1 PRO 120 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 3n6yA1 PRO 120 HG3 -0.01 0.01 0.10 -0.04 2.03 2.09 3n6yA1 PRO 120 HD2 -0.01 0.02 0.28 -0.04 3.68 3.93 3n6yA1 PRO 120 HD3 -0.00 0.29 0.30 -0.04 3.65 4.19 3n6yA1 THR 121 H -0.02 0.13 -0.10 -0.55 8.28 7.74 3n6yA1 THR 121 HA -0.03 0.27 1.03 -0.75 4.39 4.90 3n6yA1 THR 121 HB -0.08 0.06 0.03 -0.04 4.32 4.28 3n6yA1 THR 121 HG23 -0.02 -0.02 -0.22 -0.04 1.22 0.92 3n6yA1 ASP 122 H -0.22 0.74 0.37 -0.55 8.40 8.75 3n6yA1 ASP 122 HA -0.12 0.12 0.78 -0.75 4.63 4.65 3n6yA1 ASP 122 HB2 -0.17 -0.00 -0.00 -0.04 2.71 2.50 3n6yA1 ASP 122 HB3 -0.06 -0.00 0.01 -0.04 2.70 2.60 3n6yA1 VAL 123 H -0.14 0.25 0.06 -0.55 8.24 7.86 3n6yA1 VAL 123 HA -0.23 0.25 0.75 -0.75 4.13 4.15 3n6yA1 VAL 123 HB -0.06 -0.02 -0.02 -0.04 2.12 1.97 3n6yA1 VAL 123 HG13 -0.05 0.04 -0.15 -0.04 0.97 0.77 3n6yA1 VAL 123 HG23 0.01 0.00 -0.26 -0.04 0.95 0.66 3n6yA1 ALA 125 HA -0.19 0.06 0.40 -0.75 4.34 3.86 3n6yA1 ALA 125 HB3 -0.57 -0.03 -0.12 -0.04 1.41 0.64 3n6yA1 TYR 126 H -0.58 0.68 0.33 -0.55 8.29 8.17 3n6yA1 TYR 126 HA -0.39 0.13 0.85 -0.75 4.56 4.41 3n6yA1 TYR 126 HB2 -0.22 0.03 -0.12 -0.04 3.06 2.70 3n6yA1 TYR 126 HB3 -1.28 -0.02 0.02 -0.04 2.98 1.66 3n6yA1 TYR 126 HD2 -0.65 0.01 -0.19 -0.04 7.15 6.27 3n6yA1 TYR 126 HE2 -0.10 -0.01 -0.09 -0.04 6.85 6.61 3n6yA1 GLU 127 H -0.85 0.20 0.14 -0.55 8.60 7.55 3n6yA1 GLU 127 HA -0.43 0.00 1.03 -0.75 4.29 4.14 3n6yA1 GLU 127 HB2 -0.33 0.00 -0.15 -0.04 2.09 1.57 3n6yA1 GLU 127 HB3 -0.32 0.00 -0.06 -0.04 1.99 1.57 3n6yA1 GLU 127 HG2 -0.15 0.00 -0.48 -0.04 2.34 1.67 3n6yA1 GLU 127 HG3 -0.19 0.12 -0.61 -0.04 2.34 1.62 3n6yA1 PHE 128 H -0.24 0.70 0.11 -0.55 8.34 8.36 3n6yA1 PHE 128 HA -0.04 0.07 0.51 -0.75 4.62 4.41 3n6yA1 PHE 128 HB2 -0.02 -0.03 0.22 -0.04 3.15 3.28 3n6yA1 PHE 128 HB3 -0.01 -0.03 -0.10 -0.04 3.06 2.89 3n6yA1 PHE 128 HD2 0.11 0.07 -0.13 -0.04 7.28 7.29 3n6yA1 PHE 128 HE2 -0.39 0.10 -0.08 -0.04 7.38 6.97 3n6yA1 PHE 128 HZ -0.59 0.01 -0.11 -0.04 7.32 6.58 3n6yA1 THR 129 H -0.08 0.26 0.18 -0.55 8.28 8.09 3n6yA1 THR 129 HA -0.05 0.15 0.74 -0.75 4.39 4.48 3n6yA1 THR 129 HB -0.12 -0.01 0.05 -0.04 4.32 4.19 3n6yA1 THR 129 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.09 3n6yA1 GLU 130 H -0.10 0.08 0.09 -0.55 8.60 8.12 3n6yA1 GLU 130 HA -0.06 0.29 0.83 -0.75 4.29 4.61 3n6yA1 GLU 130 HB2 -0.45 -0.07 0.03 -0.04 2.09 1.55 3n6yA1 GLU 130 HB3 -0.11 0.03 0.07 -0.04 1.99 1.93 3n6yA1 GLU 130 HG2 -0.02 0.14 -0.08 -0.04 2.34 2.34 3n6yA1 GLU 130 HG3 -0.07 -0.08 -0.29 -0.04 2.34 1.86 3n6yA1 PRO 131 HA -0.04 0.07 0.24 -0.51 4.44 4.21 3n6yA1 PRO 131 HB2 0.05 0.04 0.07 -0.04 2.28 2.40 3n6yA1 PRO 131 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 3n6yA1 PRO 131 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 3n6yA1 PRO 131 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 3n6yA1 PRO 131 HD2 0.03 0.10 0.20 -0.04 3.68 3.98 3n6yA1 PRO 131 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 3n6yA1 HIS 132 H -0.04 0.09 -0.21 -0.55 8.41 7.70 3n6yA1 HIS 132 HA 0.05 0.14 0.32 -0.75 4.63 4.39 3n6yA1 HIS 132 HB2 0.09 0.28 0.08 -0.04 3.26 3.66 3n6yA1 HIS 132 HB3 0.06 -0.02 0.07 -0.04 3.20 3.26 3n6yA1 HIS 132 HD2 0.15 -0.00 -0.45 -0.04 6.97 6.62 3n6yA1 HIS 132 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 3n6yA1 GLU 133 H -0.27 0.32 -0.43 -0.55 8.60 7.68 3n6yA1 GLU 133 HA 0.33 0.11 0.64 -0.75 4.29 4.61 3n6yA1 GLU 133 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 3n6yA1 GLU 133 HB3 0.53 0.02 0.07 -0.04 1.99 2.57 3n6yA1 GLU 133 HG2 0.23 0.04 -0.03 -0.04 2.34 2.55 3n6yA1 GLU 133 HG3 -0.45 -0.07 -0.06 -0.04 2.34 1.72 3n6yA1 VAL 134 H -0.10 0.42 -0.28 -0.55 8.24 7.73 3n6yA1 VAL 134 HA -1.23 0.03 0.38 -0.75 4.13 2.55 3n6yA1 VAL 134 HB -0.16 0.14 0.16 -0.04 2.12 2.21 3n6yA1 VAL 134 HG13 -0.30 -0.00 -0.27 -0.04 0.97 0.36 3n6yA1 VAL 134 HG23 -0.22 -0.02 -0.18 -0.04 0.95 0.49 3n6yA1 VAL 135 H 0.11 0.34 0.08 -0.55 8.24 8.21 3n6yA1 VAL 135 HA 0.08 0.13 0.87 -0.75 4.13 4.45 3n6yA1 VAL 135 HB 0.37 -0.07 -0.05 -0.04 2.12 2.33 3n6yA1 VAL 135 HG13 0.05 0.04 -0.25 -0.04 0.97 0.78 3n6yA1 VAL 135 HG23 0.17 -0.01 -0.35 -0.04 0.95 0.72 3n6yA1 LYS 136 H 0.07 0.13 0.08 -0.55 8.42 8.14 3n6yA1 LYS 136 HA 0.15 0.07 0.43 -0.75 4.32 4.22 3n6yA1 LYS 136 HB2 0.05 -0.00 0.11 -0.04 1.87 1.99 3n6yA1 LYS 136 HB3 0.07 0.03 0.12 -0.04 1.79 1.96 3n6yA1 LYS 136 HG2 0.03 -0.10 -0.11 -0.04 1.46 1.24 3n6yA1 LYS 136 HG3 0.02 0.04 -0.01 -0.04 1.46 1.47 3n6yA1 LYS 136 HD2 0.02 0.05 0.03 -0.04 1.69 1.75 3n6yA1 LYS 136 HD3 0.03 -0.07 0.05 -0.04 1.68 1.65 3n6yA1 LYS 136 HE2 0.01 -0.15 0.03 -0.04 2.99 2.84 3n6yA1 LYS 136 HE3 -0.00 0.09 0.01 -0.04 2.99 3.05 3n6yA1 GLY 137 H 0.18 0.45 0.42 -0.55 8.43 8.94 3n6yA1 GLY 137 HA2 0.10 -0.02 0.32 -0.51 4.01 3.90 3n6yA1 GLY 137 HA3 0.09 0.22 0.87 -0.51 4.01 4.68 3n6yA1 GLU 138 H 0.07 0.15 0.17 -0.55 8.60 8.44 3n6yA1 GLU 138 HA 0.24 0.00 0.78 -0.75 4.29 4.56 3n6yA1 GLU 138 HB2 0.08 0.00 0.02 -0.04 2.09 2.15 3n6yA1 GLU 138 HB3 0.05 0.00 0.11 -0.04 1.99 2.11 3n6yA1 GLU 138 HG2 0.09 -0.03 -0.37 -0.04 2.34 1.99 3n6yA1 GLU 138 HG3 0.14 0.00 -0.15 -0.04 2.34 2.28 3n6yA1 TRP 139 H 0.52 0.72 0.42 -0.55 7.97 9.09 3n6yA1 TRP 139 HA 0.15 0.39 0.99 -0.75 4.62 5.40 3n6yA1 TRP 139 HB2 0.32 -0.06 0.19 -0.04 3.23 3.64 3n6yA1 TRP 139 HB3 0.35 0.01 0.01 -0.04 3.23 3.56 3n6yA1 TRP 139 HD1 0.11 0.07 -0.27 -0.04 7.22 7.08 3n6yA1 TRP 139 HE1 0.13 0.56 -0.01 -0.04 10.20 10.84 3n6yA1 TRP 139 HE3 0.08 0.00 -0.13 -0.04 7.59 7.50 3n6yA1 TRP 139 HZ2 0.20 0.05 0.05 -0.04 7.44 7.70 3n6yA1 TRP 139 HZ3 -1.15 -0.04 -0.10 -0.04 7.13 5.79 3n6yA1 TRP 139 HH2 0.04 -0.00 -0.01 -0.04 7.19 7.17 3n6yA1 ARG 140 H 0.22 0.62 0.29 -0.55 8.46 9.03 3n6yA1 ARG 140 HA 0.20 0.00 1.05 -0.75 4.34 4.84 3n6yA1 ARG 140 HB2 0.09 0.00 -0.03 -0.04 1.90 1.92 3n6yA1 ARG 140 HB3 0.10 0.00 0.17 -0.04 1.80 2.02 3n6yA1 ARG 140 HG2 0.08 0.02 -0.17 -0.04 1.67 1.55 3n6yA1 ARG 140 HG3 0.04 0.00 -0.09 -0.04 1.67 1.58 3n6yA1 ARG 140 HD2 0.04 0.00 -0.05 -0.04 3.22 3.16 3n6yA1 ARG 140 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 3n6yA1 LEU 141 H 0.24 0.78 0.29 -0.55 8.37 9.13 3n6yA1 LEU 141 HA 0.06 0.23 0.77 -0.75 4.35 4.65 3n6yA1 LEU 141 HB2 0.38 0.06 0.14 -0.04 1.64 2.18 3n6yA1 LEU 141 HB3 0.07 0.06 0.05 -0.04 1.64 1.79 3n6yA1 LEU 141 HG -0.06 0.02 -0.07 -0.04 1.64 1.49 3n6yA1 LEU 141 HD13 0.56 0.01 -0.34 -0.04 0.93 1.11 3n6yA1 LEU 141 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 3n6yA1 VAL 143 HA -0.02 -0.09 0.44 -0.75 4.13 3.70 3n6yA1 VAL 143 HB -0.31 -0.12 0.14 -0.04 2.12 1.79 3n6yA1 VAL 143 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 3n6yA1 VAL 143 HG23 -0.14 0.01 -0.12 -0.04 0.95 0.66 3n6yA1 PHE 144 H 0.19 0.63 0.38 -0.55 8.34 8.99 3n6yA1 PHE 144 HA -0.02 0.23 1.08 -0.75 4.62 5.15 3n6yA1 PHE 144 HB2 0.00 -0.10 0.10 -0.04 3.15 3.11 3n6yA1 PHE 144 HB3 -0.00 0.19 -0.24 -0.04 3.06 2.97 3n6yA1 PHE 144 HD2 -0.01 -0.02 -0.41 -0.04 7.28 6.81 3n6yA1 PHE 144 HE2 -0.01 -0.01 -0.10 -0.04 7.38 7.22 3n6yA1 PHE 144 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.14 3n6yA1 GLN 145 H 0.11 0.68 0.19 -0.55 8.47 8.91 3n6yA1 GLN 145 HA 0.09 0.24 0.82 -0.75 4.36 4.74 3n6yA1 GLN 145 HB2 0.04 0.00 0.00 -0.04 2.15 2.16 3n6yA1 GLN 145 HB3 0.05 -0.04 0.17 -0.04 2.02 2.16 3n6yA1 GLN 145 HG2 0.04 -0.11 -0.17 -0.04 2.40 2.13 3n6yA1 GLN 145 HG3 0.05 0.28 -0.08 -0.04 2.39 2.60 3n6yA1 GLN 145 HE21 0.03 -0.12 0.06 -0.04 6.97 6.90 3n6yA1 GLN 145 HE22 0.03 0.68 0.09 -0.04 7.69 8.45 3n6yA1 GLY 146 H 0.07 0.22 0.00 -0.55 8.43 8.18 3n6yA1 GLY 146 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 3n6yA1 GLY 146 HA3 0.04 0.02 0.56 -0.51 4.01 4.12 3n6yA1 ASP 147 H 0.03 0.12 0.19 -0.55 8.40 8.20 3n6yA1 ASP 147 HA -0.03 0.14 0.57 -0.75 4.63 4.56 3n6yA1 ASP 147 HB2 0.03 0.01 0.07 -0.04 2.71 2.78 3n6yA1 ASP 147 HB3 0.03 0.01 0.10 -0.04 2.70 2.79 3n6yA1 ARG 148 H 0.13 0.47 -0.20 -0.55 8.46 8.30 3n6yA1 ARG 148 HA 0.11 0.08 0.67 -0.75 4.34 4.45 3n6yA1 ARG 148 HB2 0.05 -0.07 0.07 -0.04 1.90 1.91 3n6yA1 ARG 148 HB3 0.05 0.07 0.16 -0.04 1.80 2.04 3n6yA1 ARG 148 HG2 -0.00 0.08 -0.33 -0.04 1.67 1.37 3n6yA1 ARG 148 HG3 0.01 -0.02 0.02 -0.04 1.67 1.65 3n6yA1 ARG 148 HD2 -0.00 0.03 -0.01 -0.04 3.22 3.20 3n6yA1 ARG 148 HD3 0.01 -0.06 0.01 -0.04 3.22 3.14 3n6yA1 LEU 149 H 0.03 0.14 0.18 -0.55 8.37 8.17 3n6yA1 LEU 149 HA -0.63 0.16 0.71 -0.75 4.35 3.84 3n6yA1 LEU 149 HB2 -0.26 -0.01 0.05 -0.04 1.64 1.37 3n6yA1 LEU 149 HB3 -0.14 -0.04 0.13 -0.04 1.64 1.54 3n6yA1 LEU 149 HG -0.29 -0.01 -0.40 -0.04 1.64 0.90 3n6yA1 LEU 149 HD13 -0.85 0.08 -0.13 -0.04 0.93 -0.00 3n6yA1 LEU 149 HD23 -0.14 -0.03 -0.13 -0.04 0.89 0.55 3n6yA1 LEU 150 H -0.28 0.78 0.44 -0.55 8.37 8.76 3n6yA1 LEU 150 HA -0.12 0.08 0.75 -0.75 4.35 4.30 3n6yA1 LEU 150 HB2 -0.21 0.10 0.04 -0.04 1.64 1.52 3n6yA1 LEU 150 HB3 -0.17 -0.06 -0.07 -0.04 1.64 1.30 3n6yA1 LEU 150 HG -0.06 -0.00 -0.15 -0.04 1.64 1.38 3n6yA1 LEU 150 HD13 -0.02 -0.01 -0.22 -0.04 0.93 0.64 3n6yA1 LEU 150 HD23 -0.04 0.00 -0.07 -0.04 0.89 0.74 3n6yA1 ALA 151 H -0.30 0.47 0.28 -0.55 8.40 8.31 3n6yA1 ALA 151 HA -0.17 0.07 0.62 -0.75 4.34 4.11 3n6yA1 ALA 151 HB3 -0.30 0.02 -0.09 -0.04 1.41 1.00 3n6yA1 GLU 152 H -0.13 0.25 0.20 -0.55 8.60 8.38 3n6yA1 GLU 152 HA -0.09 0.37 0.91 -0.75 4.29 4.73 3n6yA1 GLU 152 HB2 -0.07 -0.01 0.03 -0.04 2.09 2.00 3n6yA1 GLU 152 HB3 -0.16 0.04 -0.26 -0.04 1.99 1.56 3n6yA1 GLU 152 HG2 -0.11 -0.03 -0.07 -0.04 2.34 2.10 3n6yA1 GLU 152 HG3 -0.10 -0.04 -0.30 -0.04 2.34 1.86 3n6yA1 LYS 153 H -0.00 0.62 0.27 -0.55 8.42 8.76 3n6yA1 LYS 153 HA -0.23 0.08 0.56 -0.75 4.32 3.98 3n6yA1 LYS 153 HB2 -0.09 0.06 -0.20 -0.04 1.87 1.61 3n6yA1 LYS 153 HB3 -0.26 -0.05 -0.06 -0.04 1.79 1.37 3n6yA1 LYS 153 HG2 -0.65 0.00 -0.06 -0.04 1.46 0.70 3n6yA1 LYS 153 HG3 -0.72 0.01 0.03 -0.04 1.46 0.74 3n6yA1 LYS 153 HD2 -0.39 0.08 0.22 -0.04 1.69 1.56 3n6yA1 LYS 153 HD3 -0.52 0.05 -0.01 -0.04 1.68 1.16 3n6yA1 LYS 153 HE2 -2.31 -0.01 -0.04 -0.04 2.99 0.59 3n6yA1 LYS 153 HE3 -0.70 -0.03 0.03 -0.04 2.99 2.25 3n6yA1 SER 154 H -0.28 0.20 0.17 -0.55 8.46 8.00 3n6yA1 SER 154 HA 0.04 0.18 1.01 -0.75 4.49 4.96 3n6yA1 SER 154 HB2 -0.10 -0.00 0.14 -0.04 3.95 3.95 3n6yA1 SER 154 HB3 -0.00 0.00 -0.03 -0.04 3.93 3.85 3n6yA1 PHE 155 H 0.35 0.88 0.45 -0.55 8.34 9.48 3n6yA1 PHE 155 HA 0.04 0.27 1.06 -0.75 4.62 5.24 3n6yA1 PHE 155 HB2 0.01 -0.04 0.09 -0.04 3.15 3.17 3n6yA1 PHE 155 HB3 -0.19 0.02 -0.08 -0.04 3.06 2.77 3n6yA1 PHE 155 HD2 0.21 0.03 -0.09 -0.04 7.28 7.38 3n6yA1 PHE 155 HE2 0.27 0.07 0.01 -0.04 7.38 7.68 3n6yA1 PHE 155 HZ 0.28 0.10 0.04 -0.04 7.32 7.71 3n6yA1 ASP 156 H 0.13 0.80 0.36 -0.55 8.40 9.15 3n6yA1 ASP 156 HA 0.15 0.00 0.71 -0.75 4.63 4.73 3n6yA1 ASP 156 HB2 0.07 0.00 -0.02 -0.04 2.71 2.72 3n6yA1 ASP 156 HB3 0.06 0.00 0.16 -0.04 2.70 2.89 3n6yA1 VAL 157 H 0.18 0.70 0.32 -0.55 8.24 8.89 3n6yA1 VAL 157 HA -0.02 0.38 0.75 -0.75 4.13 4.49 3n6yA1 VAL 157 HB 0.26 0.09 0.23 -0.04 2.12 2.66 3n6yA1 VAL 157 HG13 0.08 -0.01 -0.30 -0.04 0.97 0.69 3n6yA1 VAL 157 HG23 -0.45 0.00 -0.15 -0.04 0.95 0.31 3n6yA1 ARG 158 H 0.03 0.59 0.16 -0.55 8.46 8.68 3n6yA1 ARG 158 HA 0.04 0.00 0.34 -0.75 4.34 3.97 3n6yA1 ARG 158 HB2 0.03 0.00 0.07 -0.04 1.90 1.96 3n6yA1 ARG 158 HB3 0.05 0.00 -0.25 -0.04 1.80 1.55 3n6yA1 ARG 158 HG2 0.03 0.00 -0.10 -0.04 1.67 1.56 3n6yA1 ARG 158 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 3n6yA1 ARG 158 HD2 0.03 0.02 -0.05 -0.04 3.22 3.18 3n6yA1 ARG 158 HD3 0.04 0.00 -0.13 -0.04 3.22 3.09