============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 7 1.040 23.085 36.305 37.858 -99.200 -91.000 TRP6 7 1.020 25.379 35.771 38.005 -99.200 -91.000 TYR 10 0.840 27.373 38.391 23.543 -99.200 -91.000 TYR 15 0.840 29.626 36.811 30.228 -99.200 -91.000 PHE 16 1.000 25.563 40.362 39.749 -99.200 -91.000 TRP 24 1.040 40.563 40.557 42.639 -99.200 -91.000 TRP6 24 1.020 41.105 38.484 43.628 -99.200 -91.000 HIS 29 0.900 35.792 35.115 49.881 -99.200 -91.000 PHE 49 1.000 27.637 41.943 27.122 -99.200 -91.000 PHE 56 1.000 40.294 50.175 33.292 -99.200 -91.000 TYR 57 0.840 32.589 46.597 34.605 -99.200 -91.000 TRP 58 1.040 37.515 44.613 42.256 -99.200 -91.000 TRP6 58 1.020 39.737 45.373 41.974 -99.200 -91.000 TYR 63 0.840 53.175 36.882 40.660 -99.200 -91.000 HIS 67 0.900 50.883 27.912 41.470 -99.200 -91.000 TRP 70 1.040 50.492 38.687 36.727 -99.200 -91.000 TRP6 70 1.020 49.318 40.044 38.257 -99.200 -91.000 TRP 72 1.040 42.977 33.524 33.518 -99.200 -91.000 TRP6 72 1.020 42.056 35.684 33.285 -99.200 -91.000 TYR 81 0.840 51.998 35.544 22.852 -99.200 -91.000 PHE 83 1.000 43.968 41.294 30.488 -99.200 -91.000 PHE 86 1.000 52.981 39.038 31.482 -99.200 -91.000 PHE 89 1.000 48.517 43.368 34.315 -99.200 -91.000 TYR 97 0.840 38.717 43.475 30.036 -99.200 -91.000 TYR 114 0.840 30.367 41.985 42.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b6eA1 CYS 59 HA -0.02 -0.00 0.11 -0.75 4.58 3.91 1b6eA1 CYS 59 HB2 0.00 -0.08 0.05 -0.04 2.97 2.90 1b6eA1 CYS 59 HB3 -0.01 0.04 -0.01 -0.04 2.97 2.94 1b6eA1 SER 60 H -0.01 0.08 0.06 -0.55 8.46 8.04 1b6eA1 SER 60 HA 0.01 0.03 0.41 -0.75 4.49 4.18 1b6eA1 SER 60 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 1b6eA1 SER 60 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 1b6eA1 CYS 61 H 0.02 0.16 0.18 -0.55 8.50 8.30 1b6eA1 CYS 61 HA -0.08 0.17 0.81 -0.75 4.58 4.72 1b6eA1 CYS 61 HB2 0.11 0.13 -0.06 -0.04 2.97 3.11 1b6eA1 CYS 61 HB3 -0.00 -0.14 0.05 -0.04 2.97 2.83 1b6eA1 GLN 62 H -0.28 0.06 0.06 -0.55 8.47 7.76 1b6eA1 GLN 62 HA -0.03 0.11 0.45 -0.75 4.36 4.13 1b6eA1 GLN 62 HB2 -0.57 -0.00 -0.05 -0.04 2.15 1.49 1b6eA1 GLN 62 HB3 -0.04 -0.10 0.10 -0.04 2.02 1.94 1b6eA1 GLN 62 HG2 -0.37 -0.03 0.02 -0.04 2.40 1.99 1b6eA1 GLN 62 HG3 -0.41 0.06 -0.01 -0.04 2.39 1.99 1b6eA1 GLN 62 HE21 -0.09 0.00 -0.05 -0.04 6.97 6.80 1b6eA1 GLN 62 HE22 -0.17 0.04 -0.04 -0.04 7.69 7.47 1b6eA1 GLU 63 H 0.13 0.07 0.10 -0.55 8.60 8.36 1b6eA1 GLU 63 HA 0.13 0.09 0.31 -0.75 4.29 4.07 1b6eA1 GLU 63 HB2 0.17 0.02 0.17 -0.04 2.09 2.41 1b6eA1 GLU 63 HB3 0.25 -0.30 0.22 -0.04 1.99 2.11 1b6eA1 GLU 63 HG2 0.10 0.06 0.02 -0.04 2.34 2.48 1b6eA1 GLU 63 HG3 0.09 0.02 0.07 -0.04 2.34 2.48 1b6eA1 LYS 64 H 0.24 0.06 0.05 -0.55 8.42 8.22 1b6eA1 LYS 64 HA 0.07 0.15 0.46 -0.75 4.32 4.25 1b6eA1 LYS 64 HB2 0.07 -0.03 0.13 -0.04 1.87 2.00 1b6eA1 LYS 64 HB3 0.08 -0.04 0.15 -0.04 1.79 1.93 1b6eA1 LYS 64 HG2 -0.26 -0.03 0.13 -0.04 1.46 1.26 1b6eA1 LYS 64 HG3 -0.08 0.06 0.05 -0.04 1.46 1.45 1b6eA1 LYS 64 HD2 -0.00 -0.03 0.04 -0.04 1.69 1.66 1b6eA1 LYS 64 HD3 -0.11 -0.01 0.03 -0.04 1.68 1.55 1b6eA1 LYS 64 HE2 -0.03 -0.01 0.01 -0.04 2.99 2.92 1b6eA1 LYS 64 HE3 -0.05 0.03 0.01 -0.04 2.99 2.94 1b6eA1 TRP 65 H 0.37 0.95 -0.22 -0.55 7.97 8.52 1b6eA1 TRP 65 HA 0.07 0.12 0.91 -0.75 4.62 4.97 1b6eA1 TRP 65 HB2 0.07 0.24 -0.08 -0.04 3.23 3.42 1b6eA1 TRP 65 HB3 0.09 -0.03 -0.07 -0.04 3.23 3.18 1b6eA1 TRP 65 HD1 0.15 -0.13 -0.70 -0.04 7.22 6.51 1b6eA1 TRP 65 HE1 0.10 -0.02 -0.17 -0.04 10.20 10.07 1b6eA1 TRP 65 HE3 0.14 0.04 -0.63 -0.04 7.59 7.10 1b6eA1 TRP 65 HZ2 -0.13 0.02 -0.09 -0.04 7.44 7.20 1b6eA1 TRP 65 HZ3 0.12 -0.03 -0.44 -0.04 7.13 6.74 1b6eA1 TRP 65 HH2 0.03 -0.06 -0.14 -0.04 7.19 6.98 1b6eA1 VAL 66 H 0.19 0.61 0.33 -0.55 8.24 8.82 1b6eA1 VAL 66 HA 0.05 0.21 1.09 -0.75 4.13 4.73 1b6eA1 VAL 66 HB -0.11 0.02 0.01 -0.04 2.12 2.01 1b6eA1 VAL 66 HG13 -0.00 -0.02 0.03 -0.04 0.97 0.93 1b6eA1 VAL 66 HG23 -0.35 -0.01 -0.20 -0.04 0.95 0.35 1b6eA1 GLY 67 H 0.05 0.15 0.20 -0.55 8.43 8.29 1b6eA1 GLY 67 HA2 0.18 0.38 0.90 -0.51 4.01 4.96 1b6eA1 GLY 67 HA3 0.09 0.03 0.35 -0.51 4.01 3.98 1b6eA1 TYR 68 H 0.29 0.72 0.38 -0.55 8.29 9.13 1b6eA1 TYR 68 HA 0.04 0.04 0.64 -0.75 4.56 4.52 1b6eA1 TYR 68 HB2 -0.09 0.04 -0.32 -0.04 3.06 2.65 1b6eA1 TYR 68 HB3 0.30 0.06 -0.03 -0.04 2.98 3.26 1b6eA1 TYR 68 HD2 0.09 0.13 0.06 -0.04 7.15 7.39 1b6eA1 TYR 68 HE2 0.08 0.01 -0.00 -0.04 6.85 6.89 1b6eA1 ARG 69 H -0.41 0.14 0.15 -0.55 8.46 7.78 1b6eA1 ARG 69 HA -0.16 0.01 0.34 -0.75 4.34 3.78 1b6eA1 ARG 69 HB2 -0.03 0.05 0.22 -0.04 1.90 2.10 1b6eA1 ARG 69 HB3 -0.20 -0.02 0.10 -0.04 1.80 1.63 1b6eA1 ARG 69 HG2 0.16 -0.24 -0.83 -0.04 1.67 0.72 1b6eA1 ARG 69 HG3 0.23 0.16 -0.15 -0.04 1.67 1.87 1b6eA1 ARG 69 HD2 0.31 0.08 0.00 -0.04 3.22 3.57 1b6eA1 ARG 69 HD3 0.11 -0.01 0.00 -0.04 3.22 3.27 1b6eA1 CYS 70 H -0.01 -0.01 -0.27 -0.55 8.50 7.67 1b6eA1 CYS 70 HA 0.01 0.03 0.25 -0.75 4.58 4.11 1b6eA1 CYS 70 HB2 -0.02 -0.10 -0.06 -0.04 2.97 2.75 1b6eA1 CYS 70 HB3 -0.02 0.13 0.11 -0.04 2.97 3.14 1b6eA1 ASN 71 H 0.08 0.11 -0.09 -0.55 8.53 8.09 1b6eA1 ASN 71 HA -0.07 0.18 0.77 -0.75 4.76 4.89 1b6eA1 ASN 71 HB2 0.15 0.21 0.03 -0.04 2.88 3.23 1b6eA1 ASN 71 HB3 -0.41 -0.09 -0.04 -0.04 2.79 2.20 1b6eA1 ASN 71 HD21 0.01 -0.07 0.03 -0.04 7.03 6.96 1b6eA1 ASN 71 HD22 0.14 -0.10 -0.02 -0.04 7.74 7.72 1b6eA1 CYS 72 H -0.13 0.50 0.26 -0.55 8.50 8.58 1b6eA1 CYS 72 HA 0.15 0.24 0.99 -0.75 4.58 5.21 1b6eA1 CYS 72 HB2 -0.08 -0.12 0.14 -0.04 2.97 2.87 1b6eA1 CYS 72 HB3 0.16 -0.02 -0.03 -0.04 2.97 3.03 1b6eA1 TYR 73 H 0.42 0.57 0.31 -0.55 8.29 9.04 1b6eA1 TYR 73 HA 0.33 0.31 1.12 -0.75 4.56 5.57 1b6eA1 TYR 73 HB2 0.16 0.03 0.12 -0.04 3.06 3.32 1b6eA1 TYR 73 HB3 0.12 -0.04 0.04 -0.04 2.98 3.06 1b6eA1 TYR 73 HD2 0.16 0.09 -0.05 -0.04 7.15 7.31 1b6eA1 TYR 73 HE2 0.17 0.02 -0.09 -0.04 6.85 6.90 1b6eA1 PHE 74 H 0.20 0.55 0.28 -0.55 8.34 8.82 1b6eA1 PHE 74 HA -0.61 0.21 0.91 -0.75 4.62 4.38 1b6eA1 PHE 74 HB2 -3.39 0.06 -0.11 -0.04 3.15 -0.34 1b6eA1 PHE 74 HB3 -0.66 -0.21 0.15 -0.04 3.06 2.31 1b6eA1 PHE 74 HD2 -1.41 -0.04 -0.18 -0.04 7.28 5.60 1b6eA1 PHE 74 HE2 -0.41 -0.07 -0.07 -0.04 7.38 6.79 1b6eA1 PHE 74 HZ -0.16 -0.04 -0.04 -0.04 7.32 7.04 1b6eA1 ILE 75 H -0.69 0.25 0.05 -0.55 8.25 7.31 1b6eA1 ILE 75 HA -0.19 0.30 1.16 -0.75 4.18 4.70 1b6eA1 ILE 75 HB -0.15 0.03 0.19 -0.04 1.89 1.92 1b6eA1 ILE 75 HG12 -0.19 -0.18 -0.09 -0.04 1.49 0.99 1b6eA1 ILE 75 HG13 -0.13 0.03 0.03 -0.04 1.21 1.10 1b6eA1 ILE 75 HG23 -0.20 0.01 0.00 -0.04 0.93 0.70 1b6eA1 ILE 75 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 1b6eA1 SER 76 H -0.39 0.30 0.07 -0.55 8.46 7.89 1b6eA1 SER 76 HA -0.35 -0.01 0.36 -0.75 4.49 3.74 1b6eA1 SER 76 HB2 -0.45 -0.07 0.10 -0.04 3.95 3.49 1b6eA1 SER 76 HB3 -1.49 -0.01 0.10 -0.04 3.93 2.50 1b6eA1 SER 77 H -0.07 -0.03 0.22 -0.55 8.46 8.03 1b6eA1 SER 77 HA -0.07 0.21 0.79 -0.75 4.49 4.67 1b6eA1 SER 77 HB2 -0.02 -0.01 -0.04 -0.04 3.95 3.85 1b6eA1 SER 77 HB3 -0.05 0.04 0.10 -0.04 3.93 3.98 1b6eA1 GLU 78 H 0.04 -0.10 0.12 -0.55 8.60 8.11 1b6eA1 GLU 78 HA 0.05 0.10 0.40 -0.75 4.29 4.07 1b6eA1 GLU 78 HB2 0.20 -0.00 -0.17 -0.04 2.09 2.07 1b6eA1 GLU 78 HB3 0.10 0.06 0.06 -0.04 1.99 2.17 1b6eA1 GLU 78 HG2 0.08 -0.09 0.14 -0.04 2.34 2.42 1b6eA1 GLU 78 HG3 0.18 -0.04 0.05 -0.04 2.34 2.49 1b6eA1 GLN 79 H 0.07 0.15 0.12 -0.55 8.47 8.26 1b6eA1 GLN 79 HA 0.08 0.24 0.51 -0.75 4.36 4.45 1b6eA1 GLN 79 HB2 0.05 -0.07 -0.02 -0.04 2.15 2.06 1b6eA1 GLN 79 HB3 -0.01 0.28 -0.27 -0.04 2.02 1.98 1b6eA1 GLN 79 HG2 0.01 -0.09 -0.05 -0.04 2.40 2.22 1b6eA1 GLN 79 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 1b6eA1 GLN 79 HE21 -0.09 -0.11 0.06 -0.04 6.97 6.79 1b6eA1 GLN 79 HE22 -0.06 0.56 0.18 -0.04 7.69 8.33 1b6eA1 LYS 80 H 0.29 0.64 0.12 -0.55 8.42 8.91 1b6eA1 LYS 80 HA 0.19 0.22 0.88 -0.75 4.32 4.86 1b6eA1 LYS 80 HB2 0.21 -0.01 -0.00 -0.04 1.87 2.03 1b6eA1 LYS 80 HB3 0.13 -0.13 0.16 -0.04 1.79 1.91 1b6eA1 LYS 80 HG2 0.34 0.03 -0.56 -0.04 1.46 1.23 1b6eA1 LYS 80 HG3 0.18 -0.04 -0.17 -0.04 1.46 1.38 1b6eA1 LYS 80 HD2 0.13 0.18 -0.06 -0.04 1.69 1.90 1b6eA1 LYS 80 HD3 0.16 -0.08 -0.46 -0.04 1.68 1.27 1b6eA1 LYS 80 HE2 0.14 -0.04 -0.11 -0.04 2.99 2.94 1b6eA1 LYS 80 HE3 0.08 -0.03 -0.05 -0.04 2.99 2.95 1b6eA1 THR 81 H 0.17 0.04 0.20 -0.55 8.28 8.15 1b6eA1 THR 81 HA 0.39 0.55 0.76 -0.75 4.39 5.34 1b6eA1 THR 81 HB 0.10 -0.32 0.09 -0.04 4.32 4.15 1b6eA1 THR 81 HG23 0.13 0.16 0.20 -0.04 1.22 1.66 1b6eA1 TRP 82 H -0.08 0.52 0.25 -0.55 7.97 8.11 1b6eA1 TRP 82 HA -1.06 0.04 0.41 -0.75 4.62 3.25 1b6eA1 TRP 82 HB2 -2.25 0.02 0.17 -0.04 3.23 1.13 1b6eA1 TRP 82 HB3 -0.67 0.09 0.22 -0.04 3.23 2.82 1b6eA1 TRP 82 HD1 -0.91 -0.03 0.10 -0.04 7.22 6.35 1b6eA1 TRP 82 HE1 -0.06 0.47 0.26 -0.04 10.20 10.84 1b6eA1 TRP 82 HE3 -0.24 -0.02 -0.68 -0.04 7.59 6.61 1b6eA1 TRP 82 HZ2 -0.02 0.09 -0.32 -0.04 7.44 7.15 1b6eA1 TRP 82 HZ3 -0.13 0.01 -0.06 -0.04 7.13 6.91 1b6eA1 TRP 82 HH2 -0.06 0.07 -0.08 -0.04 7.19 7.07 1b6eA1 ASN 83 H 0.13 0.17 -0.10 -0.55 8.53 8.19 1b6eA1 ASN 83 HA 0.14 0.19 0.61 -0.75 4.76 4.95 1b6eA1 ASN 83 HB2 0.19 0.02 0.08 -0.04 2.88 3.13 1b6eA1 ASN 83 HB3 0.13 0.01 -0.02 -0.04 2.79 2.87 1b6eA1 ASN 83 HD21 0.23 0.04 -0.01 -0.04 7.03 7.24 1b6eA1 ASN 83 HD22 0.16 -0.01 -0.06 -0.04 7.74 7.79 1b6eA1 GLU 84 H 0.02 0.08 -0.38 -0.55 8.60 7.78 1b6eA1 GLU 84 HA 0.07 0.16 0.47 -0.75 4.29 4.23 1b6eA1 GLU 84 HB2 0.01 0.00 0.21 -0.04 2.09 2.27 1b6eA1 GLU 84 HB3 0.01 0.06 0.03 -0.04 1.99 2.04 1b6eA1 GLU 84 HG2 0.06 0.02 0.01 -0.04 2.34 2.40 1b6eA1 GLU 84 HG3 0.09 -0.13 0.18 -0.04 2.34 2.44 1b6eA1 SER 85 H -0.13 0.61 0.05 -0.55 8.46 8.45 1b6eA1 SER 85 HA -0.72 0.01 0.32 -0.75 4.49 3.35 1b6eA1 SER 85 HB2 -0.24 -0.02 -0.14 -0.04 3.95 3.51 1b6eA1 SER 85 HB3 -0.37 0.01 -0.02 -0.04 3.93 3.50 1b6eA1 ARG 86 H -0.47 0.37 -0.49 -0.55 8.46 7.32 1b6eA1 ARG 86 HA -0.51 -0.09 0.31 -0.75 4.34 3.30 1b6eA1 ARG 86 HB2 -0.96 0.57 0.27 -0.04 1.90 1.74 1b6eA1 ARG 86 HB3 -0.49 0.17 0.01 -0.04 1.80 1.44 1b6eA1 ARG 86 HG2 -0.46 -0.07 0.02 -0.04 1.67 1.12 1b6eA1 ARG 86 HG3 -1.12 -0.01 0.05 -0.04 1.67 0.55 1b6eA1 ARG 86 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.14 1b6eA1 ARG 86 HD3 -0.20 -0.01 0.03 -0.04 3.22 2.99 1b6eA1 HIS 87 H -0.14 0.40 -0.54 -0.55 8.41 7.58 1b6eA1 HIS 87 HA -0.09 0.05 0.59 -0.75 4.63 4.43 1b6eA1 HIS 87 HB2 -0.09 0.16 0.26 -0.04 3.26 3.55 1b6eA1 HIS 87 HB3 -0.06 -0.07 -0.00 -0.04 3.20 3.03 1b6eA1 HIS 87 HD2 -0.03 -0.01 0.02 -0.04 6.97 6.90 1b6eA1 HIS 87 HE1 0.01 -0.05 -0.00 -0.04 7.75 7.67 1b6eA1 LEU 88 H -0.14 0.48 0.06 -0.55 8.37 8.22 1b6eA1 LEU 88 HA -0.04 0.06 0.38 -0.75 4.35 3.99 1b6eA1 LEU 88 HB2 -0.45 -0.02 0.12 -0.04 1.64 1.25 1b6eA1 LEU 88 HB3 -0.13 -0.02 -0.04 -0.04 1.64 1.41 1b6eA1 LEU 88 HG -0.07 0.03 -0.08 -0.04 1.64 1.48 1b6eA1 LEU 88 HD13 -0.27 -0.01 -0.52 -0.04 0.93 0.10 1b6eA1 LEU 88 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 1b6eA1 CYS 89 H -0.14 0.73 -0.14 -0.55 8.50 8.40 1b6eA1 CYS 89 HA 0.10 0.03 0.24 -0.75 4.58 4.19 1b6eA1 CYS 89 HB2 -0.05 0.13 -0.02 -0.04 2.97 2.99 1b6eA1 CYS 89 HB3 0.09 -0.14 -0.28 -0.04 2.97 2.60 1b6eA1 ALA 90 H -0.05 0.35 -0.30 -0.55 8.40 7.86 1b6eA1 ALA 90 HA -0.00 0.19 0.35 -0.75 4.34 4.12 1b6eA1 ALA 90 HB3 -0.02 0.02 0.14 -0.04 1.41 1.52 1b6eA1 SER 91 H 0.01 0.45 -0.51 -0.55 8.46 7.87 1b6eA1 SER 91 HA 0.02 -0.02 0.37 -0.75 4.49 4.10 1b6eA1 SER 91 HB2 0.01 -0.12 0.09 -0.04 3.95 3.89 1b6eA1 SER 91 HB3 0.01 0.15 0.26 -0.04 3.93 4.31 1b6eA1 GLN 92 H 0.04 0.34 -0.55 -0.55 8.47 7.76 1b6eA1 GLN 92 HA 0.02 0.16 0.80 -0.75 4.36 4.58 1b6eA1 GLN 92 HB2 0.19 0.02 0.10 -0.04 2.15 2.41 1b6eA1 GLN 92 HB3 0.14 -0.07 0.16 -0.04 2.02 2.21 1b6eA1 GLN 92 HG2 0.15 -0.05 -0.03 -0.04 2.40 2.43 1b6eA1 GLN 92 HG3 0.07 0.04 -0.17 -0.04 2.39 2.29 1b6eA1 GLN 92 HE21 -0.10 -0.05 -0.07 -0.04 6.97 6.70 1b6eA1 GLN 92 HE22 0.15 -0.01 -0.06 -0.04 7.69 7.74 1b6eA1 LYS 93 H -0.01 0.42 -0.40 -0.55 8.42 7.88 1b6eA1 LYS 93 HA -0.02 0.06 0.33 -0.75 4.32 3.93 1b6eA1 LYS 93 HB2 -0.10 0.01 0.14 -0.04 1.87 1.87 1b6eA1 LYS 93 HB3 -0.06 -0.03 0.14 -0.04 1.79 1.80 1b6eA1 LYS 93 HG2 -0.05 -0.02 -0.05 -0.04 1.46 1.29 1b6eA1 LYS 93 HG3 -0.04 0.02 -0.27 -0.04 1.46 1.13 1b6eA1 LYS 93 HD2 -0.07 -0.04 -0.14 -0.04 1.69 1.40 1b6eA1 LYS 93 HD3 -0.13 0.26 -0.40 -0.04 1.68 1.37 1b6eA1 LYS 93 HE2 -0.14 0.01 -0.03 -0.04 2.99 2.79 1b6eA1 LYS 93 HE3 -0.09 -0.02 -0.04 -0.04 2.99 2.81 1b6eA1 SER 94 H 0.03 0.37 -0.50 -0.55 8.46 7.82 1b6eA1 SER 94 HA -0.00 0.16 0.66 -0.75 4.49 4.55 1b6eA1 SER 94 HB2 0.20 -0.20 -0.14 -0.04 3.95 3.77 1b6eA1 SER 94 HB3 0.01 0.16 -0.21 -0.04 3.93 3.85 1b6eA1 SER 95 H 0.12 -0.08 0.12 -0.55 8.46 8.08 1b6eA1 SER 95 HA 0.01 0.02 0.26 -0.75 4.49 4.03 1b6eA1 SER 95 HB2 0.01 -0.02 0.03 -0.04 3.95 3.92 1b6eA1 SER 95 HB3 0.01 0.32 -0.08 -0.04 3.93 4.14 1b6eA1 LEU 96 H -0.07 0.20 0.09 -0.55 8.37 8.05 1b6eA1 LEU 96 HA 0.08 0.10 0.33 -0.75 4.35 4.10 1b6eA1 LEU 96 HB2 -0.30 0.02 0.12 -0.04 1.64 1.43 1b6eA1 LEU 96 HB3 -0.12 -0.01 0.13 -0.04 1.64 1.59 1b6eA1 LEU 96 HG -0.01 -0.05 -0.43 -0.04 1.64 1.11 1b6eA1 LEU 96 HD13 -0.01 0.00 -0.24 -0.04 0.93 0.64 1b6eA1 LEU 96 HD23 -1.14 0.02 -0.15 -0.04 0.89 -0.42 1b6eA1 LEU 97 H 0.16 0.56 0.52 -0.55 8.37 9.07 1b6eA1 LEU 97 HA 0.10 0.01 0.43 -0.75 4.35 4.13 1b6eA1 LEU 97 HB2 0.20 0.21 0.16 -0.04 1.64 2.17 1b6eA1 LEU 97 HB3 0.23 -0.10 0.12 -0.04 1.64 1.84 1b6eA1 LEU 97 HG 0.06 -0.07 -0.44 -0.04 1.64 1.15 1b6eA1 LEU 97 HD13 0.25 0.01 -0.13 -0.04 0.93 1.01 1b6eA1 LEU 97 HD23 0.10 -0.01 -0.14 -0.04 0.89 0.81 1b6eA1 GLN 98 H -0.06 0.25 0.06 -0.55 8.47 8.18 1b6eA1 GLN 98 HA -0.70 0.11 0.81 -0.75 4.36 3.83 1b6eA1 GLN 98 HB2 -0.15 -0.07 0.03 -0.04 2.15 1.91 1b6eA1 GLN 98 HB3 -0.25 0.03 0.12 -0.04 2.02 1.89 1b6eA1 GLN 98 HG2 -0.76 0.02 -0.40 -0.04 2.40 1.21 1b6eA1 GLN 98 HG3 -2.08 0.02 -0.12 -0.04 2.39 0.17 1b6eA1 GLN 98 HE21 -0.14 0.01 -0.06 -0.04 6.97 6.74 1b6eA1 GLN 98 HE22 -0.49 0.06 -0.10 -0.04 7.69 7.12 1b6eA1 LEU 99 H -0.97 0.17 -0.01 -0.55 8.37 7.01 1b6eA1 LEU 99 HA -0.22 0.07 0.42 -0.75 4.35 3.86 1b6eA1 LEU 99 HB2 -0.03 0.01 0.06 -0.04 1.64 1.64 1b6eA1 LEU 99 HB3 -0.21 -0.07 -0.16 -0.04 1.64 1.16 1b6eA1 LEU 99 HG -0.14 -0.01 -0.16 -0.04 1.64 1.29 1b6eA1 LEU 99 HD13 -0.46 0.01 -0.13 -0.04 0.93 0.32 1b6eA1 LEU 99 HD23 -0.24 0.02 -0.15 -0.04 0.89 0.48 1b6eA1 GLN 100 H -0.15 0.22 0.20 -0.55 8.47 8.19 1b6eA1 GLN 100 HA -0.21 0.11 0.50 -0.75 4.36 4.01 1b6eA1 GLN 100 HB2 -0.06 0.01 0.06 -0.04 2.15 2.11 1b6eA1 GLN 100 HB3 -0.08 0.01 0.12 -0.04 2.02 2.03 1b6eA1 GLN 100 HG2 -0.14 0.09 0.07 -0.04 2.40 2.37 1b6eA1 GLN 100 HG3 -0.07 0.04 0.04 -0.04 2.39 2.36 1b6eA1 GLN 100 HE21 -0.14 -0.03 -0.04 -0.04 6.97 6.71 1b6eA1 GLN 100 HE22 -0.14 0.03 -0.02 -0.04 7.69 7.53 1b6eA1 ASN 101 H -0.13 0.01 -0.47 -0.55 8.53 7.40 1b6eA1 ASN 101 HA -0.09 0.06 0.16 -0.75 4.76 4.14 1b6eA1 ASN 101 HB2 -0.03 -0.06 0.09 -0.04 2.88 2.84 1b6eA1 ASN 101 HB3 -0.04 0.34 0.47 -0.04 2.79 3.51 1b6eA1 ASN 101 HD21 -0.01 0.02 -0.20 -0.04 7.03 6.79 1b6eA1 ASN 101 HD22 -0.04 0.38 -0.26 -0.04 7.74 7.78 1b6eA1 THR 102 H -0.06 0.23 0.07 -0.55 8.28 7.97 1b6eA1 THR 102 HA 0.01 0.05 0.29 -0.75 4.39 3.99 1b6eA1 THR 102 HB 0.05 0.06 -0.11 -0.04 4.32 4.27 1b6eA1 THR 102 HG23 0.08 0.02 0.05 -0.04 1.22 1.33 1b6eA1 ASP 103 H -0.00 0.03 -0.68 -0.55 8.40 7.20 1b6eA1 ASP 103 HA 0.01 0.22 0.74 -0.75 4.63 4.84 1b6eA1 ASP 103 HB2 0.01 -0.03 0.01 -0.04 2.71 2.66 1b6eA1 ASP 103 HB3 0.02 0.01 0.17 -0.04 2.70 2.87 1b6eA1 GLU 104 H -0.01 0.30 -0.34 -0.55 8.60 8.00 1b6eA1 GLU 104 HA 0.06 0.17 0.68 -0.75 4.29 4.45 1b6eA1 GLU 104 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.04 1b6eA1 GLU 104 HB3 -0.04 0.01 0.00 -0.04 1.99 1.93 1b6eA1 GLU 104 HG2 0.05 -0.01 -0.17 -0.04 2.34 2.17 1b6eA1 GLU 104 HG3 0.14 0.03 0.06 -0.04 2.34 2.54 1b6eA1 LEU 105 H -0.10 0.21 -0.12 -0.55 8.37 7.81 1b6eA1 LEU 105 HA -0.73 0.22 0.85 -0.75 4.35 3.93 1b6eA1 LEU 105 HB2 -0.25 0.13 0.06 -0.04 1.64 1.53 1b6eA1 LEU 105 HB3 -0.74 -0.08 0.08 -0.04 1.64 0.86 1b6eA1 LEU 105 HG -0.19 -0.12 -0.41 -0.04 1.64 0.88 1b6eA1 LEU 105 HD13 0.02 0.02 -0.13 -0.04 0.93 0.79 1b6eA1 LEU 105 HD23 -0.50 0.03 -0.12 -0.04 0.89 0.26 1b6eA1 ASP 106 H -0.07 0.25 -0.43 -0.55 8.40 7.60 1b6eA1 ASP 106 HA -0.08 0.10 0.24 -0.75 4.63 4.14 1b6eA1 ASP 106 HB2 0.16 -0.08 0.04 -0.04 2.71 2.79 1b6eA1 ASP 106 HB3 0.07 0.04 -0.05 -0.04 2.70 2.72 1b6eA1 PHE 107 H -0.24 0.08 -0.25 -0.55 8.34 7.38 1b6eA1 PHE 107 HA -0.15 0.08 0.36 -0.75 4.62 4.15 1b6eA1 PHE 107 HB2 -0.22 0.03 -0.00 -0.04 3.15 2.92 1b6eA1 PHE 107 HB3 -0.41 0.02 0.07 -0.04 3.06 2.70 1b6eA1 PHE 107 HD2 -0.80 0.01 -0.05 -0.04 7.28 6.39 1b6eA1 PHE 107 HE2 -0.40 0.06 -0.03 -0.04 7.38 6.97 1b6eA1 PHE 107 HZ -0.49 0.03 -0.06 -0.04 7.32 6.76 1b6eA1 MET 108 H -1.29 0.11 -0.13 -0.55 8.47 6.60 1b6eA1 MET 108 HA -0.09 -0.00 0.33 -0.75 4.52 4.00 1b6eA1 MET 108 HB2 -0.69 0.04 0.08 -0.04 2.15 1.54 1b6eA1 MET 108 HB3 -0.28 -0.01 0.08 -0.04 2.03 1.77 1b6eA1 MET 108 HG2 -0.11 -0.01 0.08 -0.04 2.63 2.54 1b6eA1 MET 108 HG3 -0.01 -0.02 0.04 -0.04 2.56 2.53 1b6eA1 MET 108 HE3 -0.51 0.00 -0.02 -0.04 2.10 1.53 1b6eA1 SER 109 H -0.20 0.30 -1.48 -0.55 8.46 6.54 1b6eA1 SER 109 HA -0.13 0.00 0.17 -0.75 4.49 3.78 1b6eA1 SER 109 HB2 -0.07 0.40 0.23 -0.04 3.95 4.47 1b6eA1 SER 109 HB3 -0.05 -0.09 0.04 -0.04 3.93 3.78 1b6eA1 SER 110 H -0.08 0.04 -0.23 -0.55 8.46 7.64 1b6eA1 SER 110 HA -0.08 0.29 1.30 -0.75 4.49 5.25 1b6eA1 SER 110 HB2 -0.05 -0.02 -0.03 -0.04 3.95 3.82 1b6eA1 SER 110 HB3 -0.05 -0.06 -0.04 -0.04 3.93 3.75 1b6eA1 SER 111 H -0.07 0.14 0.18 -0.55 8.46 8.17 1b6eA1 SER 111 HA -0.06 -0.08 0.42 -0.75 4.49 4.01 1b6eA1 SER 111 HB2 -0.04 0.09 0.22 -0.04 3.95 4.19 1b6eA1 SER 111 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1b6eA1 GLN 112 H -0.07 0.06 0.11 -0.55 8.47 8.02 1b6eA1 GLN 112 HA -0.15 0.16 0.63 -0.75 4.36 4.25 1b6eA1 GLN 112 HB2 -0.06 -0.01 0.15 -0.04 2.15 2.19 1b6eA1 GLN 112 HB3 -0.06 -0.04 0.20 -0.04 2.02 2.09 1b6eA1 GLN 112 HG2 -0.07 0.02 0.09 -0.04 2.40 2.40 1b6eA1 GLN 112 HG3 -0.05 0.02 0.06 -0.04 2.39 2.38 1b6eA1 GLN 112 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 1b6eA1 GLN 112 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1b6eA1 GLN 113 H -0.17 0.35 -0.65 -0.55 8.47 7.47 1b6eA1 GLN 113 HA -0.10 0.12 0.82 -0.75 4.36 4.44 1b6eA1 GLN 113 HB2 -0.19 -0.00 0.09 -0.04 2.15 2.00 1b6eA1 GLN 113 HB3 -0.14 -0.06 -0.15 -0.04 2.02 1.63 1b6eA1 GLN 113 HG2 -0.14 -0.09 -0.05 -0.04 2.40 2.07 1b6eA1 GLN 113 HG3 -0.59 0.15 -0.35 -0.04 2.39 1.55 1b6eA1 GLN 113 HE21 -0.11 0.03 -0.00 -0.04 6.97 6.84 1b6eA1 GLN 113 HE22 -0.08 -0.08 -0.02 -0.04 7.69 7.47 1b6eA1 PHE 114 H 0.03 0.05 0.09 -0.55 8.34 7.97 1b6eA1 PHE 114 HA -0.03 0.38 0.75 -0.75 4.62 4.96 1b6eA1 PHE 114 HB2 -0.17 -0.06 -0.00 -0.04 3.15 2.88 1b6eA1 PHE 114 HB3 -0.10 -0.05 -0.04 -0.04 3.06 2.82 1b6eA1 PHE 114 HD2 -0.05 -0.04 -0.39 -0.04 7.28 6.76 1b6eA1 PHE 114 HE2 -0.04 0.03 -0.42 -0.04 7.38 6.91 1b6eA1 PHE 114 HZ -0.03 -0.02 -0.29 -0.04 7.32 6.94 1b6eA1 TYR 115 H 0.35 0.31 0.42 -0.55 8.29 8.82 1b6eA1 TYR 115 HA -0.02 0.13 0.86 -0.75 4.56 4.78 1b6eA1 TYR 115 HB2 0.18 -0.01 -0.05 -0.04 3.06 3.14 1b6eA1 TYR 115 HB3 0.16 0.01 -0.08 -0.04 2.98 3.03 1b6eA1 TYR 115 HD2 -0.03 0.05 -0.22 -0.04 7.15 6.91 1b6eA1 TYR 115 HE2 -0.11 0.05 -0.06 -0.04 6.85 6.69 1b6eA1 TRP 116 H 0.41 0.78 0.43 -0.55 7.97 9.04 1b6eA1 TRP 116 HA 0.30 0.12 0.66 -0.75 4.62 4.94 1b6eA1 TRP 116 HB2 0.24 -0.00 0.13 -0.04 3.23 3.56 1b6eA1 TRP 116 HB3 0.09 -0.02 -0.02 -0.04 3.23 3.24 1b6eA1 TRP 116 HD1 0.17 -0.05 -0.39 -0.04 7.22 6.91 1b6eA1 TRP 116 HE1 0.16 0.48 -0.18 -0.04 10.20 10.62 1b6eA1 TRP 116 HE3 0.35 0.27 -0.04 -0.04 7.59 8.12 1b6eA1 TRP 116 HZ2 0.13 0.03 -0.20 -0.04 7.44 7.36 1b6eA1 TRP 116 HZ3 0.07 -0.02 -0.42 -0.04 7.13 6.72 1b6eA1 TRP 116 HH2 0.05 0.18 -0.18 -0.04 7.19 7.20 1b6eA1 ILE 117 H 0.66 0.50 0.40 -0.55 8.25 9.26 1b6eA1 ILE 117 HA 0.32 0.08 0.59 -0.75 4.18 4.41 1b6eA1 ILE 117 HB 0.38 0.08 0.10 -0.04 1.89 2.41 1b6eA1 ILE 117 HG12 0.35 0.06 -0.01 -0.04 1.49 1.85 1b6eA1 ILE 117 HG13 0.55 -0.01 -0.14 -0.04 1.21 1.57 1b6eA1 ILE 117 HG23 0.42 0.06 -0.41 -0.04 0.93 0.96 1b6eA1 ILE 117 HD13 0.36 -0.02 -0.16 -0.04 0.88 1.02 1b6eA1 GLY 118 H 0.34 0.61 0.00 -0.55 8.43 8.83 1b6eA1 GLY 118 HA2 0.15 -0.06 0.35 -0.51 4.01 3.93 1b6eA1 GLY 118 HA3 0.30 0.16 0.51 -0.51 4.01 4.47 1b6eA1 LEU 119 H 0.38 0.19 -0.49 -0.55 8.37 7.90 1b6eA1 LEU 119 HA -0.05 0.43 0.86 -0.75 4.35 4.84 1b6eA1 LEU 119 HB2 -0.82 -0.07 -0.06 -0.04 1.64 0.65 1b6eA1 LEU 119 HB3 -0.17 -0.04 0.05 -0.04 1.64 1.44 1b6eA1 LEU 119 HG -0.08 0.02 -0.23 -0.04 1.64 1.30 1b6eA1 LEU 119 HD13 -1.22 0.02 -0.32 -0.04 0.93 -0.64 1b6eA1 LEU 119 HD23 -0.46 -0.02 -0.14 -0.04 0.89 0.23 1b6eA1 SER 120 H 0.15 0.64 0.37 -0.55 8.46 9.07 1b6eA1 SER 120 HA 0.20 0.08 0.71 -0.75 4.49 4.73 1b6eA1 SER 120 HB2 -0.20 0.10 0.01 -0.04 3.95 3.81 1b6eA1 SER 120 HB3 -0.64 -0.03 0.03 -0.04 3.93 3.24 1b6eA1 TYR 121 H -0.29 0.20 0.16 -0.55 8.29 7.81 1b6eA1 TYR 121 HA -0.71 0.04 0.51 -0.75 4.56 3.65 1b6eA1 TYR 121 HB2 -1.76 -0.00 0.13 -0.04 3.06 1.38 1b6eA1 TYR 121 HB3 -0.61 0.12 0.11 -0.04 2.98 2.55 1b6eA1 TYR 121 HD2 -1.30 -0.02 -0.14 -0.04 7.15 5.65 1b6eA1 TYR 121 HE2 -0.23 0.02 -0.15 -0.04 6.85 6.44 1b6eA1 SER 122 H -1.68 0.23 0.09 -0.55 8.46 6.56 1b6eA1 SER 122 HA -0.14 0.09 0.67 -0.75 4.49 4.35 1b6eA1 SER 122 HB2 -0.07 0.16 0.01 -0.04 3.95 4.01 1b6eA1 SER 122 HB3 -0.20 0.16 -0.00 -0.04 3.93 3.85 1b6eA1 GLU 123 H 0.00 0.24 0.09 -0.55 8.60 8.39 1b6eA1 GLU 123 HA 0.12 0.04 0.41 -0.75 4.29 4.11 1b6eA1 GLU 123 HB2 0.01 0.01 0.14 -0.04 2.09 2.20 1b6eA1 GLU 123 HB3 -0.01 0.07 -0.03 -0.04 1.99 1.98 1b6eA1 GLU 123 HG2 0.11 -0.01 0.04 -0.04 2.34 2.44 1b6eA1 GLU 123 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 1b6eA1 GLU 124 H -0.10 0.05 -0.39 -0.55 8.60 7.62 1b6eA1 GLU 124 HA -0.15 0.10 0.40 -0.75 4.29 3.89 1b6eA1 GLU 124 HB2 -0.17 -0.03 0.06 -0.04 2.09 1.91 1b6eA1 GLU 124 HB3 -0.46 0.02 -0.02 -0.04 1.99 1.48 1b6eA1 GLU 124 HG2 -0.52 0.05 -0.12 -0.04 2.34 1.72 1b6eA1 GLU 124 HG3 -0.21 -0.01 0.08 -0.04 2.34 2.17 1b6eA1 HIS 125 H -0.05 0.35 -0.22 -0.55 8.41 7.95 1b6eA1 HIS 125 HA -0.05 0.19 0.77 -0.75 4.63 4.79 1b6eA1 HIS 125 HB2 -0.11 0.01 -0.06 -0.04 3.26 3.06 1b6eA1 HIS 125 HB3 -0.04 0.01 0.08 -0.04 3.20 3.20 1b6eA1 HIS 125 HD2 -0.02 0.02 -0.05 -0.04 6.97 6.87 1b6eA1 HIS 125 HE1 -0.03 -0.01 -0.06 -0.04 7.75 7.61 1b6eA1 THR 126 H -0.07 0.24 -0.33 -0.55 8.28 7.57 1b6eA1 THR 126 HA -0.02 -0.11 0.28 -0.75 4.39 3.80 1b6eA1 THR 126 HB 0.08 -0.03 0.17 -0.04 4.32 4.50 1b6eA1 THR 126 HG23 0.06 0.02 0.06 -0.04 1.22 1.31 1b6eA1 ALA 127 H -0.79 0.20 -0.09 -0.55 8.40 7.16 1b6eA1 ALA 127 HA -0.03 0.02 0.42 -0.75 4.34 4.00 1b6eA1 ALA 127 HB3 -0.03 0.07 -0.07 -0.04 1.41 1.34 1b6eA1 TRP 128 H 0.25 0.16 0.14 -0.55 7.97 7.98 1b6eA1 TRP 128 HA -0.14 0.10 0.59 -0.75 4.62 4.41 1b6eA1 TRP 128 HB2 -0.05 -0.04 0.09 -0.04 3.23 3.19 1b6eA1 TRP 128 HB3 -0.13 0.04 -0.13 -0.04 3.23 2.97 1b6eA1 TRP 128 HD1 0.51 0.01 -0.06 -0.04 7.22 7.64 1b6eA1 TRP 128 HE1 0.41 0.11 -0.15 -0.04 10.20 10.54 1b6eA1 TRP 128 HE3 -0.07 0.00 -0.45 -0.04 7.59 7.03 1b6eA1 TRP 128 HZ2 0.20 0.14 -0.42 -0.04 7.44 7.31 1b6eA1 TRP 128 HZ3 -0.18 0.12 -0.08 -0.04 7.13 6.95 1b6eA1 TRP 128 HH2 -0.12 0.03 -0.38 -0.04 7.19 6.69 1b6eA1 LEU 129 H 0.02 0.75 0.30 -0.55 8.37 8.89 1b6eA1 LEU 129 HA -0.10 0.21 0.91 -0.75 4.35 4.63 1b6eA1 LEU 129 HB2 -0.03 0.05 -0.02 -0.04 1.64 1.60 1b6eA1 LEU 129 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.46 1b6eA1 LEU 129 HG -0.16 0.01 -0.45 -0.04 1.64 1.01 1b6eA1 LEU 129 HD13 -0.34 -0.00 -0.14 -0.04 0.93 0.41 1b6eA1 LEU 129 HD23 -0.09 0.11 -0.46 -0.04 0.89 0.40 1b6eA1 TRP 130 H 0.18 0.47 0.15 -0.55 7.97 8.22 1b6eA1 TRP 130 HA 0.14 0.22 0.56 -0.75 4.62 4.79 1b6eA1 TRP 130 HB2 0.05 -0.12 0.07 -0.04 3.23 3.19 1b6eA1 TRP 130 HB3 0.07 -0.10 0.14 -0.04 3.23 3.29 1b6eA1 TRP 130 HD1 0.04 0.12 -0.22 -0.04 7.22 7.12 1b6eA1 TRP 130 HE1 0.02 -0.03 -0.05 -0.04 10.20 10.11 1b6eA1 TRP 130 HE3 0.13 0.09 -0.09 -0.04 7.59 7.68 1b6eA1 TRP 130 HZ2 0.02 -0.00 -0.01 -0.04 7.44 7.41 1b6eA1 TRP 130 HZ3 0.16 0.14 0.07 -0.04 7.13 7.46 1b6eA1 TRP 130 HH2 0.24 0.02 -0.02 -0.04 7.19 7.39 1b6eA1 GLU 131 H 0.37 0.12 0.15 -0.55 8.60 8.69 1b6eA1 GLU 131 HA 0.17 0.17 0.46 -0.75 4.29 4.33 1b6eA1 GLU 131 HB2 0.12 -0.05 0.09 -0.04 2.09 2.21 1b6eA1 GLU 131 HB3 0.06 0.03 0.02 -0.04 1.99 2.06 1b6eA1 GLU 131 HG2 0.15 0.12 0.18 -0.04 2.34 2.75 1b6eA1 GLU 131 HG3 0.00 -0.14 0.06 -0.04 2.34 2.23 1b6eA1 ASN 132 H 0.17 0.02 -0.17 -0.55 8.53 8.00 1b6eA1 ASN 132 HA 0.06 0.24 0.63 -0.75 4.76 4.93 1b6eA1 ASN 132 HB2 0.04 0.05 0.14 -0.04 2.88 3.07 1b6eA1 ASN 132 HB3 0.04 0.02 0.02 -0.04 2.79 2.83 1b6eA1 ASN 132 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.95 1b6eA1 ASN 132 HD22 0.00 0.05 -0.01 -0.04 7.74 7.74 1b6eA1 GLY 133 H 0.12 0.35 -0.70 -0.55 8.43 7.66 1b6eA1 GLY 133 HA2 -0.01 0.07 0.18 -0.51 4.01 3.73 1b6eA1 GLY 133 HA3 -0.01 0.13 0.46 -0.51 4.01 4.09 1b6eA1 SER 134 H 0.19 -0.06 -0.21 -0.55 8.46 7.84 1b6eA1 SER 134 HA 0.08 0.14 0.64 -0.75 4.49 4.60 1b6eA1 SER 134 HB2 0.23 0.13 -0.04 -0.04 3.95 4.24 1b6eA1 SER 134 HB3 0.10 0.04 0.01 -0.04 3.93 4.05 1b6eA1 ALA 135 H 0.07 0.10 0.12 -0.55 8.40 8.15 1b6eA1 ALA 135 HA 0.00 0.24 0.50 -0.75 4.34 4.33 1b6eA1 ALA 135 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 1b6eA1 LEU 136 H -0.02 0.35 0.19 -0.55 8.37 8.34 1b6eA1 LEU 136 HA 0.11 0.05 0.51 -0.75 4.35 4.27 1b6eA1 LEU 136 HB2 -0.40 -0.01 -0.11 -0.04 1.64 1.08 1b6eA1 LEU 136 HB3 -0.07 -0.01 0.09 -0.04 1.64 1.60 1b6eA1 LEU 136 HG -0.32 0.09 -0.36 -0.04 1.64 1.01 1b6eA1 LEU 136 HD13 0.07 -0.04 -0.04 -0.04 0.93 0.88 1b6eA1 LEU 136 HD23 -0.28 -0.02 -0.11 -0.04 0.89 0.44 1b6eA1 SER 137 H 0.19 0.13 0.12 -0.55 8.46 8.35 1b6eA1 SER 137 HA -0.01 0.10 0.44 -0.75 4.49 4.26 1b6eA1 SER 137 HB2 0.08 0.10 0.08 -0.04 3.95 4.17 1b6eA1 SER 137 HB3 0.06 0.00 0.14 -0.04 3.93 4.10 1b6eA1 GLN 138 H -0.23 0.16 0.18 -0.55 8.47 8.03 1b6eA1 GLN 138 HA -0.58 0.12 0.31 -0.75 4.36 3.45 1b6eA1 GLN 138 HB2 0.01 0.02 0.12 -0.04 2.15 2.27 1b6eA1 GLN 138 HB3 -0.22 0.01 0.16 -0.04 2.02 1.93 1b6eA1 GLN 138 HG2 -1.25 -0.06 -0.01 -0.04 2.40 1.03 1b6eA1 GLN 138 HG3 -0.79 0.07 -0.42 -0.04 2.39 1.21 1b6eA1 GLN 138 HE21 -0.02 0.01 0.00 -0.04 6.97 6.92 1b6eA1 GLN 138 HE22 -0.20 -0.02 0.01 -0.04 7.69 7.44 1b6eA1 TYR 139 H -0.16 -0.02 -0.31 -0.55 8.29 7.25 1b6eA1 TYR 139 HA 0.02 0.26 0.69 -0.75 4.56 4.78 1b6eA1 TYR 139 HB2 -0.00 -0.02 -0.08 -0.04 3.06 2.92 1b6eA1 TYR 139 HB3 0.01 0.04 0.07 -0.04 2.98 3.06 1b6eA1 TYR 139 HD2 0.02 0.02 -0.05 -0.04 7.15 7.11 1b6eA1 TYR 139 HE2 0.03 0.01 -0.02 -0.04 6.85 6.83 1b6eA1 LEU 140 H -0.04 0.26 -0.41 -0.55 8.37 7.64 1b6eA1 LEU 140 HA -0.08 -0.01 0.39 -0.75 4.35 3.90 1b6eA1 LEU 140 HB2 -0.05 -0.07 0.10 -0.04 1.64 1.58 1b6eA1 LEU 140 HB3 -0.13 0.12 0.19 -0.04 1.64 1.78 1b6eA1 LEU 140 HG -0.33 -0.02 0.01 -0.04 1.64 1.25 1b6eA1 LEU 140 HD13 -1.18 -0.00 -0.19 -0.04 0.93 -0.48 1b6eA1 LEU 140 HD23 -0.09 -0.02 -0.06 -0.04 0.89 0.67 1b6eA1 PHE 141 H -0.12 0.08 -0.02 -0.55 8.34 7.73 1b6eA1 PHE 141 HA 0.09 0.16 0.45 -0.75 4.62 4.57 1b6eA1 PHE 141 HB2 -0.06 -0.01 0.02 -0.04 3.15 3.05 1b6eA1 PHE 141 HB3 0.06 -0.06 -0.04 -0.04 3.06 2.99 1b6eA1 PHE 141 HD2 0.13 0.05 -0.03 -0.04 7.28 7.39 1b6eA1 PHE 141 HE2 0.34 0.04 -0.09 -0.04 7.38 7.63 1b6eA1 PHE 141 HZ -0.01 -0.03 -0.11 -0.04 7.32 7.13 1b6eA1 PRO 142 HA 0.10 0.22 0.58 -0.51 4.44 4.83 1b6eA1 PRO 142 HB2 0.07 0.01 0.02 -0.04 2.28 2.34 1b6eA1 PRO 142 HB3 0.09 0.09 0.07 -0.04 2.02 2.23 1b6eA1 PRO 142 HG2 0.11 -0.05 0.15 -0.04 2.03 2.21 1b6eA1 PRO 142 HG3 0.11 0.11 0.11 -0.04 2.03 2.32 1b6eA1 PRO 142 HD2 0.25 -0.00 0.22 -0.04 3.68 4.11 1b6eA1 PRO 142 HD3 0.23 0.27 0.26 -0.04 3.65 4.37 1b6eA1 SER 143 H 0.06 0.17 0.09 -0.55 8.46 8.23 1b6eA1 SER 143 HA -0.03 0.05 0.30 -0.75 4.49 4.05 1b6eA1 SER 143 HB2 -0.17 0.00 -0.09 -0.04 3.95 3.65 1b6eA1 SER 143 HB3 0.01 0.02 0.11 -0.04 3.93 4.02 1b6eA1 PHE 144 H -0.21 -0.02 -1.03 -0.55 8.34 6.52 1b6eA1 PHE 144 HA -1.03 -0.05 0.18 -0.75 4.62 2.96 1b6eA1 PHE 144 HB2 -0.17 0.31 -0.00 -0.04 3.15 3.25 1b6eA1 PHE 144 HB3 -0.15 0.02 0.06 -0.04 3.06 2.95 1b6eA1 PHE 144 HD2 -0.19 0.02 -0.07 -0.04 7.28 6.99 1b6eA1 PHE 144 HE2 0.23 -0.05 -0.04 -0.04 7.38 7.48 1b6eA1 PHE 144 HZ 0.15 -0.01 -0.01 -0.04 7.32 7.41 1b6eA1 GLU 145 H -0.37 0.17 0.09 -0.55 8.60 7.95 1b6eA1 GLU 145 HA -0.52 -0.02 0.29 -0.75 4.29 3.28 1b6eA1 GLU 145 HB2 -0.17 0.04 0.01 -0.04 2.09 1.93 1b6eA1 GLU 145 HB3 -0.22 -0.03 0.10 -0.04 1.99 1.80 1b6eA1 GLU 145 HG2 -0.45 -0.00 0.13 -0.04 2.34 1.98 1b6eA1 GLU 145 HG3 -0.17 0.00 0.04 -0.04 2.34 2.17 1b6eA1 THR 146 H -0.19 0.71 -0.55 -0.55 8.28 7.70 1b6eA1 THR 146 HA -0.01 0.04 0.57 -0.75 4.39 4.23 1b6eA1 THR 146 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 1b6eA1 THR 146 HG23 -0.07 0.15 -0.08 -0.04 1.22 1.17 1b6eA1 PHE 147 H -0.07 0.32 -0.04 -0.55 8.34 7.99 1b6eA1 PHE 147 HA 0.04 -0.11 0.22 -0.75 4.62 4.02 1b6eA1 PHE 147 HB2 0.23 0.07 -0.05 -0.04 3.15 3.36 1b6eA1 PHE 147 HB3 0.24 -0.06 -0.22 -0.04 3.06 2.98 1b6eA1 PHE 147 HD2 -0.89 -0.05 -0.11 -0.04 7.28 6.19 1b6eA1 PHE 147 HE2 -0.40 0.02 -0.16 -0.04 7.38 6.80 1b6eA1 PHE 147 HZ -0.55 -0.02 -0.14 -0.04 7.32 6.58 1b6eA1 ASN 148 H 0.19 0.07 0.08 -0.55 8.53 8.32 1b6eA1 ASN 148 HA 0.09 0.17 0.61 -0.75 4.76 4.88 1b6eA1 ASN 148 HB2 0.05 0.11 0.13 -0.04 2.88 3.14 1b6eA1 ASN 148 HB3 0.06 -0.06 0.17 -0.04 2.79 2.91 1b6eA1 ASN 148 HD21 -0.02 0.02 -0.02 -0.04 7.03 6.96 1b6eA1 ASN 148 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 1b6eA1 THR 149 H -0.06 0.34 0.21 -0.55 8.28 8.22 1b6eA1 THR 149 HA -0.55 0.04 0.19 -0.75 4.39 3.31 1b6eA1 THR 149 HB -1.03 -0.06 0.06 -0.04 4.32 3.25 1b6eA1 THR 149 HG23 -1.10 0.03 0.04 -0.04 1.22 0.15 1b6eA1 LYS 150 H -0.08 0.07 -0.77 -0.55 8.42 7.07 1b6eA1 LYS 150 HA -0.14 0.15 0.82 -0.75 4.32 4.39 1b6eA1 LYS 150 HB2 -0.06 0.00 0.03 -0.04 1.87 1.81 1b6eA1 LYS 150 HB3 -0.07 -0.04 0.19 -0.04 1.79 1.82 1b6eA1 LYS 150 HG2 -0.09 0.02 -0.00 -0.04 1.46 1.34 1b6eA1 LYS 150 HG3 -0.13 -0.06 -0.16 -0.04 1.46 1.06 1b6eA1 LYS 150 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.54 1b6eA1 LYS 150 HD3 -0.05 -0.00 -0.01 -0.04 1.68 1.57 1b6eA1 LYS 150 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1b6eA1 LYS 150 HE3 -0.05 -0.01 0.01 -0.04 2.99 2.90 1b6eA1 ASN 151 H 0.03 0.31 -0.23 -0.55 8.53 8.09 1b6eA1 ASN 151 HA -0.07 0.04 1.01 -0.75 4.76 4.98 1b6eA1 ASN 151 HB2 0.08 0.02 -0.14 -0.04 2.88 2.80 1b6eA1 ASN 151 HB3 0.01 -0.04 -0.23 -0.04 2.79 2.50 1b6eA1 ASN 151 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 1b6eA1 ASN 151 HD22 -0.01 -0.09 -0.18 -0.04 7.74 7.42 1b6eA1 CYS 152 H -0.08 0.31 0.10 -0.55 8.50 8.28 1b6eA1 CYS 152 HA -0.40 0.24 0.89 -0.75 4.58 4.56 1b6eA1 CYS 152 HB2 -0.48 0.04 0.10 -0.04 2.97 2.59 1b6eA1 CYS 152 HB3 -0.65 0.07 0.12 -0.04 2.97 2.47 1b6eA1 ILE 153 H 0.03 0.39 0.29 -0.55 8.25 8.41 1b6eA1 ILE 153 HA -0.23 0.27 1.18 -0.75 4.18 4.65 1b6eA1 ILE 153 HB -0.04 -0.05 0.15 -0.04 1.89 1.91 1b6eA1 ILE 153 HG12 -0.23 0.18 -0.13 -0.04 1.49 1.26 1b6eA1 ILE 153 HG13 -0.69 -0.08 -0.16 -0.04 1.21 0.24 1b6eA1 ILE 153 HG23 -0.57 0.01 -0.13 -0.04 0.93 0.20 1b6eA1 ILE 153 HD13 -1.60 0.01 -0.37 -0.04 0.88 -1.11 1b6eA1 ALA 154 H 0.00 0.77 0.37 -0.55 8.40 8.99 1b6eA1 ALA 154 HA 0.40 0.40 1.00 -0.75 4.34 5.39 1b6eA1 ALA 154 HB3 -0.09 -0.07 -0.06 -0.04 1.41 1.16 1b6eA1 TYR 155 H 0.46 0.60 0.38 -0.55 8.29 9.18 1b6eA1 TYR 155 HA 0.38 0.17 0.98 -0.75 4.56 5.34 1b6eA1 TYR 155 HB2 0.24 -0.00 -0.24 -0.04 3.06 3.02 1b6eA1 TYR 155 HB3 0.28 -0.01 -0.13 -0.04 2.98 3.08 1b6eA1 TYR 155 HD2 0.30 -0.03 -0.23 -0.04 7.15 7.15 1b6eA1 TYR 155 HE2 0.17 0.02 -0.15 -0.04 6.85 6.84 1b6eA1 ASN 156 H -0.84 0.67 0.17 -0.55 8.53 7.99 1b6eA1 ASN 156 HA -0.42 0.34 0.94 -0.75 4.76 4.87 1b6eA1 ASN 156 HB2 -1.79 -0.04 -0.25 -0.04 2.88 0.76 1b6eA1 ASN 156 HB3 -0.78 0.07 -0.03 -0.04 2.79 2.00 1b6eA1 ASN 156 HD21 -0.29 0.28 0.20 -0.04 7.03 7.18 1b6eA1 ASN 156 HD22 -0.55 -0.04 -0.07 -0.04 7.74 7.04 1b6eA1 PRO 157 HA -0.13 -0.03 0.28 -0.51 4.44 4.05 1b6eA1 PRO 157 HB2 -0.18 0.19 -0.29 -0.04 2.28 1.95 1b6eA1 PRO 157 HB3 -0.25 -0.04 -0.16 -0.04 2.02 1.52 1b6eA1 PRO 157 HG2 -0.09 0.02 0.05 -0.04 2.03 1.97 1b6eA1 PRO 157 HG3 -0.27 -0.05 0.01 -0.04 2.03 1.68 1b6eA1 PRO 157 HD2 -0.16 0.36 0.22 -0.04 3.68 4.05 1b6eA1 PRO 157 HD3 0.01 0.17 0.17 -0.04 3.65 3.96 1b6eA1 ASN 158 H -0.27 0.12 -0.59 -0.55 8.53 7.23 1b6eA1 ASN 158 HA -0.09 0.19 0.55 -0.75 4.76 4.65 1b6eA1 ASN 158 HB2 -0.16 0.02 0.02 -0.04 2.88 2.71 1b6eA1 ASN 158 HB3 -0.09 -0.12 0.20 -0.04 2.79 2.74 1b6eA1 ASN 158 HD21 -0.05 -0.06 0.12 -0.04 7.03 6.99 1b6eA1 ASN 158 HD22 -0.05 -0.11 0.12 -0.04 7.74 7.65 1b6eA1 GLY 159 H -0.20 0.36 -0.65 -0.55 8.43 7.40 1b6eA1 GLY 159 HA2 0.28 -0.04 0.34 -0.51 4.01 4.08 1b6eA1 GLY 159 HA3 0.09 0.07 0.48 -0.51 4.01 4.15 1b6eA1 ASN 160 H -0.08 0.15 -0.47 -0.55 8.53 7.60 1b6eA1 ASN 160 HA 0.18 0.04 0.46 -0.75 4.76 4.68 1b6eA1 ASN 160 HB2 -0.01 0.06 0.02 -0.04 2.88 2.92 1b6eA1 ASN 160 HB3 0.17 -0.04 -0.14 -0.04 2.79 2.74 1b6eA1 ASN 160 HD21 0.09 -0.01 -0.01 -0.04 7.03 7.06 1b6eA1 ASN 160 HD22 0.07 0.03 -0.02 -0.04 7.74 7.77 1b6eA1 ALA 161 H 0.27 0.17 0.19 -0.55 8.40 8.48 1b6eA1 ALA 161 HA 0.55 0.06 0.78 -0.75 4.34 4.98 1b6eA1 ALA 161 HB3 0.11 0.03 -0.01 -0.04 1.41 1.50 1b6eA1 LEU 162 H -0.14 0.40 0.16 -0.55 8.37 8.24 1b6eA1 LEU 162 HA -0.10 0.20 0.96 -0.75 4.35 4.66 1b6eA1 LEU 162 HB2 -0.58 -0.05 -0.09 -0.04 1.64 0.88 1b6eA1 LEU 162 HB3 -0.30 -0.02 0.01 -0.04 1.64 1.29 1b6eA1 LEU 162 HG -1.85 -0.03 -0.23 -0.04 1.64 -0.51 1b6eA1 LEU 162 HD13 -0.60 0.00 -0.10 -0.04 0.93 0.20 1b6eA1 LEU 162 HD23 -0.18 0.04 -0.16 -0.04 0.89 0.56 1b6eA1 ASP 163 H -0.11 0.23 0.11 -0.55 8.40 8.08 1b6eA1 ASP 163 HA -0.16 0.45 1.06 -0.75 4.63 5.22 1b6eA1 ASP 163 HB2 -0.10 0.03 -0.07 -0.04 2.71 2.54 1b6eA1 ASP 163 HB3 -0.51 0.03 -0.15 -0.04 2.70 2.02 1b6eA1 GLU 164 H 0.13 0.37 0.12 -0.55 8.60 8.67 1b6eA1 GLU 164 HA 0.03 0.18 0.90 -0.75 4.29 4.65 1b6eA1 GLU 164 HB2 0.14 0.02 -0.09 -0.04 2.09 2.12 1b6eA1 GLU 164 HB3 0.03 -0.00 0.06 -0.04 1.99 2.03 1b6eA1 GLU 164 HG2 -0.09 0.03 -0.66 -0.04 2.34 1.57 1b6eA1 GLU 164 HG3 -0.12 -0.01 -0.24 -0.04 2.34 1.93 1b6eA1 SER 165 H 0.06 0.17 0.14 -0.55 8.46 8.29 1b6eA1 SER 165 HA 0.02 0.13 0.44 -0.75 4.49 4.33 1b6eA1 SER 165 HB2 0.03 0.13 0.15 -0.04 3.95 4.22 1b6eA1 SER 165 HB3 0.07 0.04 0.15 -0.04 3.93 4.15 1b6eA1 CYS 166 H -0.08 0.29 0.28 -0.55 8.50 8.44 1b6eA1 CYS 166 HA -0.34 0.09 0.53 -0.75 4.58 4.10 1b6eA1 CYS 166 HB2 -0.19 0.06 0.11 -0.04 2.97 2.90 1b6eA1 CYS 166 HB3 -0.31 -0.06 0.14 -0.04 2.97 2.70 1b6eA1 GLU 167 H 0.07 -0.08 -0.93 -0.55 8.60 7.11 1b6eA1 GLU 167 HA 0.11 0.11 0.95 -0.75 4.29 4.71 1b6eA1 GLU 167 HB2 0.04 -0.05 0.02 -0.04 2.09 2.06 1b6eA1 GLU 167 HB3 0.07 0.05 0.12 -0.04 1.99 2.18 1b6eA1 GLU 167 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 1b6eA1 GLU 167 HG3 0.02 0.02 -0.00 -0.04 2.34 2.34 1b6eA1 ASP 168 H 0.35 0.58 -0.09 -0.55 8.40 8.70 1b6eA1 ASP 168 HA 0.15 0.10 0.50 -0.75 4.63 4.62 1b6eA1 ASP 168 HB2 0.38 0.17 0.01 -0.04 2.71 3.23 1b6eA1 ASP 168 HB3 0.10 -0.09 0.04 -0.04 2.70 2.71 1b6eA1 LYS 169 H 0.07 0.11 -0.02 -0.55 8.42 8.03 1b6eA1 LYS 169 HA 0.28 0.64 0.87 -0.75 4.32 5.34 1b6eA1 LYS 169 HB2 0.05 -0.05 0.08 -0.04 1.87 1.92 1b6eA1 LYS 169 HB3 0.09 0.03 -0.20 -0.04 1.79 1.67 1b6eA1 LYS 169 HG2 0.16 0.20 -0.65 -0.04 1.46 1.14 1b6eA1 LYS 169 HG3 0.09 -0.04 -0.22 -0.04 1.46 1.25 1b6eA1 LYS 169 HD2 0.07 -0.03 -0.06 -0.04 1.69 1.63 1b6eA1 LYS 169 HD3 0.10 0.15 -0.13 -0.04 1.68 1.76 1b6eA1 LYS 169 HE2 0.11 -0.10 -0.08 -0.04 2.99 2.88 1b6eA1 LYS 169 HE3 0.09 0.04 -0.09 -0.04 2.99 2.99 1b6eA1 ASN 170 H -0.23 0.23 -0.03 -0.55 8.53 7.96 1b6eA1 ASN 170 HA -0.30 0.18 0.75 -0.75 4.76 4.64 1b6eA1 ASN 170 HB2 -2.19 -0.02 -0.08 -0.04 2.88 0.55 1b6eA1 ASN 170 HB3 -0.71 0.05 -0.02 -0.04 2.79 2.07 1b6eA1 ASN 170 HD21 -0.50 -0.03 -0.15 -0.04 7.03 6.31 1b6eA1 ASN 170 HD22 -1.22 0.03 -0.21 -0.04 7.74 6.30 1b6eA1 ARG 171 H -0.31 0.22 0.17 -0.55 8.46 7.99 1b6eA1 ARG 171 HA 0.08 0.26 0.72 -0.75 4.34 4.66 1b6eA1 ARG 171 HB2 -0.40 0.03 0.16 -0.04 1.90 1.65 1b6eA1 ARG 171 HB3 -0.02 0.05 0.03 -0.04 1.80 1.82 1b6eA1 ARG 171 HG2 -0.08 0.14 -0.31 -0.04 1.67 1.38 1b6eA1 ARG 171 HG3 -0.07 0.03 -0.30 -0.04 1.67 1.28 1b6eA1 ARG 171 HD2 -0.28 -0.10 0.01 -0.04 3.22 2.80 1b6eA1 ARG 171 HD3 -0.16 0.05 0.05 -0.04 3.22 3.11 1b6eA1 TYR 172 H 0.00 0.18 0.19 -0.55 8.29 8.10 1b6eA1 TYR 172 HA 0.36 0.18 1.19 -0.75 4.56 5.54 1b6eA1 TYR 172 HB2 0.20 -0.03 -0.00 -0.04 3.06 3.18 1b6eA1 TYR 172 HB3 0.34 0.01 -0.13 -0.04 2.98 3.16 1b6eA1 TYR 172 HD2 0.18 0.03 -0.15 -0.04 7.15 7.17 1b6eA1 TYR 172 HE2 -0.01 0.04 -0.12 -0.04 6.85 6.71 1b6eA1 ILE 173 H 0.38 0.24 0.14 -0.55 8.25 8.46 1b6eA1 ILE 173 HA 0.15 0.53 1.06 -0.75 4.18 5.17 1b6eA1 ILE 173 HB 0.19 0.03 0.13 -0.04 1.89 2.20 1b6eA1 ILE 173 HG12 -0.15 0.03 0.04 -0.04 1.49 1.38 1b6eA1 ILE 173 HG13 0.10 -0.05 -0.57 -0.04 1.21 0.65 1b6eA1 ILE 173 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.92 1b6eA1 ILE 173 HD13 -0.58 0.00 -0.12 -0.04 0.88 0.14 1b6eA1 CYS 174 H 0.27 0.35 0.29 -0.55 8.50 8.86 1b6eA1 CYS 174 HA 0.22 0.16 0.67 -0.75 4.58 4.87 1b6eA1 CYS 174 HB2 0.48 0.06 -0.06 -0.04 2.97 3.41 1b6eA1 CYS 174 HB3 0.32 -0.09 0.01 -0.04 2.97 3.17 1b6eA1 LYS 175 H 0.18 0.05 0.23 -0.55 8.42 8.32 1b6eA1 LYS 175 HA 0.16 0.41 0.95 -0.75 4.32 5.09 1b6eA1 LYS 175 HB2 -0.11 0.05 -0.00 -0.04 1.87 1.78 1b6eA1 LYS 175 HB3 0.06 -0.13 -0.05 -0.04 1.79 1.64 1b6eA1 LYS 175 HG2 -0.08 -0.10 -0.14 -0.04 1.46 1.10 1b6eA1 LYS 175 HG3 -0.23 0.21 -0.44 -0.04 1.46 0.96 1b6eA1 LYS 175 HD2 -0.81 0.05 -0.11 -0.04 1.69 0.78 1b6eA1 LYS 175 HD3 0.04 -0.10 -0.07 -0.04 1.68 1.51 1b6eA1 LYS 175 HE2 -0.11 -0.00 -0.10 -0.04 2.99 2.74 1b6eA1 LYS 175 HE3 -0.05 0.07 -0.03 -0.04 2.99 2.94 1b6eA1 GLN 176 H 0.00 0.44 0.27 -0.55 8.47 8.64 1b6eA1 GLN 176 HA -0.07 0.11 0.78 -0.75 4.36 4.43 1b6eA1 GLN 176 HB2 -0.17 -0.08 0.18 -0.04 2.15 2.04 1b6eA1 GLN 176 HB3 -0.15 0.04 0.00 -0.04 2.02 1.87 1b6eA1 GLN 176 HG2 -0.23 0.27 0.03 -0.04 2.40 2.43 1b6eA1 GLN 176 HG3 -0.38 -0.12 -0.05 -0.04 2.39 1.80 1b6eA1 GLN 176 HE21 -0.81 -0.11 -0.04 -0.04 6.97 5.97 1b6eA1 GLN 176 HE22 -1.06 0.10 -0.07 -0.04 7.69 6.61 1b6eA1 GLN 177 H -0.07 0.11 0.22 -0.55 8.47 8.19 1b6eA1 GLN 177 HA -0.09 0.27 1.09 -0.75 4.36 4.87 1b6eA1 GLN 177 HB2 -0.07 0.00 -0.06 -0.04 2.15 1.98 1b6eA1 GLN 177 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1b6eA1 GLN 177 HG2 -0.06 0.07 0.11 -0.04 2.40 2.48 1b6eA1 GLN 177 HG3 -0.07 -0.03 0.02 -0.04 2.39 2.27 1b6eA1 GLN 177 HE21 -0.04 -0.02 -0.02 -0.04 6.97 6.84 1b6eA1 GLN 177 HE22 -0.05 0.02 0.00 -0.04 7.69 7.62 1b6eA1 LEU 178 H -0.06 0.14 0.16 -0.55 8.37 8.07 1b6eA1 LEU 178 HA -0.04 0.17 0.89 -0.75 4.35 4.61 1b6eA1 LEU 178 HB2 -0.04 -0.06 0.07 -0.04 1.64 1.57 1b6eA1 LEU 178 HB3 -0.03 0.08 -0.02 -0.04 1.64 1.63 1b6eA1 LEU 178 HG -0.04 0.09 -0.26 -0.04 1.64 1.40 1b6eA1 LEU 178 HD13 -0.03 -0.02 -0.03 -0.04 0.93 0.81 1b6eA1 LEU 178 HD23 -0.03 -0.00 0.06 -0.04 0.89 0.88 1b6eA1 ILE 179 H -0.04 0.13 0.03 -0.55 8.25 7.82 1b6eA1 ILE 179 HA -0.05 0.09 0.11 -0.75 4.18 3.57 1b6eA1 ILE 179 HB -0.03 0.00 0.10 -0.04 1.89 1.91 1b6eA1 ILE 179 HG12 -0.05 0.02 0.02 -0.04 1.49 1.45 1b6eA1 ILE 179 HG13 -0.04 0.04 0.02 -0.04 1.21 1.18 1b6eA1 ILE 179 HG23 -0.03 0.00 0.02 -0.04 0.93 0.88 1b6eA1 ILE 179 HD13 -0.03 -0.00 0.01 -0.04 0.88 0.82