============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 12 0.840 118.914 3.370 1.930 -99.200 -91.000 TYR 15 0.840 122.018 12.934 -0.855 -99.200 -91.000 TYR 17 0.840 133.048 11.530 0.826 -99.200 -91.000 TYR 28 0.840 125.944 1.619 -10.106 -99.200 -91.000 PHE 29 1.000 124.987 1.264 -3.465 -99.200 -91.000 TYR 35 0.840 113.532 -0.231 11.017 -99.200 -91.000 TYR 43 0.840 122.419 -4.799 14.817 -99.200 -91.000 HIS 50 0.900 125.535 -5.660 -13.174 -99.200 -91.000 HIS 52 0.900 132.349 -9.080 -13.065 -99.200 -91.000 TRP 53 1.040 128.825 -3.291 -13.406 -99.200 -91.000 TRP6 53 1.020 126.622 -2.634 -14.083 -99.200 -91.000 HIS 62 0.900 130.500 -1.875 9.489 -99.200 -91.000 PHE 80 1.000 127.006 -1.839 4.967 -99.200 -91.000 TYR 96 0.840 139.551 -5.885 -8.586 -99.200 -91.000 PHE 106 1.000 135.330 0.152 -16.596 -99.200 -91.000 TYR 108 0.840 135.601 1.840 -11.567 -99.200 -91.000 HIS 110 0.900 142.757 2.639 -8.682 -99.200 -91.000 HIS 111 0.900 141.059 0.581 -2.208 -99.200 -91.000 TYR 112 0.840 137.118 5.482 -6.952 -99.200 -91.000 TYR 116 0.840 126.387 5.126 2.121 -99.200 -91.000 PHE 118 1.000 122.331 5.273 6.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k78A27 SER 25 H 0.00 0.06 0.06 -0.55 8.46 8.04 2k78A27 SER 25 HA 0.00 0.02 0.24 -0.75 4.49 4.00 2k78A27 SER 25 HB2 0.01 -0.05 0.00 -0.04 3.95 3.87 2k78A27 SER 25 HB3 0.00 0.01 0.06 -0.04 3.93 3.96 2k78A27 ALA 26 H 0.01 0.20 -0.00 -0.55 8.40 8.07 2k78A27 ALA 26 HA 0.01 0.05 0.52 -0.75 4.34 4.17 2k78A27 ALA 26 HB3 0.01 0.02 -0.08 -0.04 1.41 1.31 2k78A27 ASN 27 H 0.02 0.17 0.08 -0.55 8.53 8.25 2k78A27 ASN 27 HA 0.02 -0.01 0.33 -0.75 4.76 4.35 2k78A27 ASN 27 HB2 0.01 -0.05 -0.55 -0.04 2.88 2.25 2k78A27 ASN 27 HB3 0.01 0.10 0.23 -0.04 2.79 3.09 2k78A27 ASN 27 HD21 0.01 0.01 0.17 -0.04 7.03 7.19 2k78A27 ASN 27 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 2k78A27 ALA 28 H 0.01 -0.03 -0.49 -0.55 8.40 7.35 2k78A27 ALA 28 HA 0.02 0.06 0.55 -0.75 4.34 4.21 2k78A27 ALA 28 HB3 0.01 0.06 -0.11 -0.04 1.41 1.33 2k78A27 ALA 29 H 0.02 0.10 0.06 -0.55 8.40 8.03 2k78A27 ALA 29 HA -0.00 0.16 0.53 -0.75 4.34 4.28 2k78A27 ALA 29 HB3 0.00 -0.02 -0.12 -0.04 1.41 1.23 2k78A27 ASP 30 H 0.04 0.04 0.17 -0.55 8.40 8.10 2k78A27 ASP 30 HA 0.08 0.09 0.46 -0.75 4.63 4.51 2k78A27 ASP 30 HB2 0.03 0.25 0.02 -0.04 2.71 2.96 2k78A27 ASP 30 HB3 0.07 0.06 -0.11 -0.04 2.70 2.68 2k78A27 SER 31 H -0.05 0.06 -0.22 -0.55 8.46 7.70 2k78A27 SER 31 HA -0.47 0.30 0.80 -0.75 4.49 4.36 2k78A27 SER 31 HB2 -0.10 0.16 -0.36 -0.04 3.95 3.61 2k78A27 SER 31 HB3 -0.12 -0.08 -0.13 -0.04 3.93 3.57 2k78A27 GLY 32 H -0.88 0.64 0.33 -0.55 8.43 7.98 2k78A27 GLY 32 HA2 -0.15 0.05 0.35 -0.51 4.01 3.75 2k78A27 GLY 32 HA3 -0.13 0.06 0.42 -0.51 4.01 3.85 2k78A27 THR 33 H 0.10 0.15 0.14 -0.55 8.28 8.13 2k78A27 THR 33 HA 0.10 0.29 0.91 -0.75 4.39 4.93 2k78A27 THR 33 HB 0.10 0.01 0.09 -0.04 4.32 4.48 2k78A27 THR 33 HG23 0.05 0.03 -0.18 -0.04 1.22 1.08 2k78A27 LEU 34 H 0.26 0.29 0.29 -0.55 8.37 8.67 2k78A27 LEU 34 HA 0.10 0.10 0.76 -0.75 4.35 4.56 2k78A27 LEU 34 HB2 0.15 -0.10 0.02 -0.04 1.64 1.67 2k78A27 LEU 34 HB3 0.15 -0.02 -0.04 -0.04 1.64 1.69 2k78A27 LEU 34 HG -0.00 0.07 0.32 -0.04 1.64 1.99 2k78A27 LEU 34 HD13 -0.45 -0.06 0.05 -0.04 0.93 0.44 2k78A27 LEU 34 HD23 0.12 0.03 -0.29 -0.04 0.89 0.70 2k78A27 ASN 35 H 0.09 0.27 0.30 -0.55 8.53 8.65 2k78A27 ASN 35 HA 0.20 0.03 0.64 -0.75 4.76 4.87 2k78A27 ASN 35 HB2 0.08 0.12 0.27 -0.04 2.88 3.32 2k78A27 ASN 35 HB3 0.09 -0.01 0.04 -0.04 2.79 2.87 2k78A27 ASN 35 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 2k78A27 ASN 35 HD22 0.05 -0.00 0.02 -0.04 7.74 7.77 2k78A27 TYR 36 H 0.30 0.23 0.29 -0.55 8.29 8.56 2k78A27 TYR 36 HA -0.07 0.21 0.65 -0.75 4.56 4.60 2k78A27 TYR 36 HB2 -0.35 0.01 0.02 -0.04 3.06 2.69 2k78A27 TYR 36 HB3 0.09 0.03 -0.54 -0.04 2.98 2.51 2k78A27 TYR 36 HD2 -0.14 -0.04 0.01 -0.04 7.15 6.94 2k78A27 TYR 36 HE2 0.00 -0.08 -0.08 -0.04 6.85 6.65 2k78A27 GLU 37 H -0.34 0.67 0.29 -0.55 8.60 8.67 2k78A27 GLU 37 HA -0.69 0.17 0.63 -0.75 4.29 3.64 2k78A27 GLU 37 HB2 -0.23 -0.02 -0.37 -0.04 2.09 1.43 2k78A27 GLU 37 HB3 -0.53 -0.02 -0.04 -0.04 1.99 1.36 2k78A27 GLU 37 HG2 -0.41 -0.08 0.16 -0.04 2.34 1.98 2k78A27 GLU 37 HG3 -0.32 0.13 0.19 -0.04 2.34 2.29 2k78A27 VAL 38 H -0.65 0.23 0.18 -0.55 8.24 7.45 2k78A27 VAL 38 HA -0.61 0.14 0.69 -0.75 4.13 3.59 2k78A27 VAL 38 HB -0.41 -0.09 -0.04 -0.04 2.12 1.53 2k78A27 VAL 38 HG13 -1.07 0.02 -0.00 -0.04 0.97 -0.11 2k78A27 VAL 38 HG23 -0.25 0.00 -0.17 -0.04 0.95 0.50 2k78A27 TYR 39 H -0.21 0.33 0.10 -0.55 8.29 7.95 2k78A27 TYR 39 HA -0.05 0.06 0.38 -0.75 4.56 4.20 2k78A27 TYR 39 HB2 -0.03 -0.04 -0.25 -0.04 3.06 2.70 2k78A27 TYR 39 HB3 -0.02 0.02 -0.44 -0.04 2.98 2.50 2k78A27 TYR 39 HD2 -0.05 -0.21 -0.16 -0.04 7.15 6.69 2k78A27 TYR 39 HE2 -0.05 -0.02 -0.07 -0.04 6.85 6.67 2k78A27 LYS 40 H 0.15 0.76 -0.09 -0.55 8.42 8.68 2k78A27 LYS 40 HA 0.10 -0.06 0.56 -0.75 4.32 4.16 2k78A27 LYS 40 HB2 0.06 -0.13 0.24 -0.04 1.87 2.00 2k78A27 LYS 40 HB3 0.07 -0.02 0.17 -0.04 1.79 1.97 2k78A27 LYS 40 HG2 0.05 0.05 -0.02 -0.04 1.46 1.50 2k78A27 LYS 40 HG3 0.10 0.18 -0.03 -0.04 1.46 1.67 2k78A27 LYS 40 HD2 0.04 -0.13 0.06 -0.04 1.69 1.62 2k78A27 LYS 40 HD3 0.04 0.09 0.03 -0.04 1.68 1.80 2k78A27 LYS 40 HE2 0.04 0.08 0.09 -0.04 2.99 3.16 2k78A27 LYS 40 HE3 0.10 -0.08 0.25 -0.04 2.99 3.22 2k78A27 TYR 41 H 0.24 0.12 0.27 -0.55 8.29 8.37 2k78A27 TYR 41 HA 0.05 0.02 0.37 -0.75 4.56 4.24 2k78A27 TYR 41 HB2 0.07 0.10 0.20 -0.04 3.06 3.38 2k78A27 TYR 41 HB3 0.06 0.05 -0.02 -0.04 2.98 3.03 2k78A27 TYR 41 HD2 0.06 -0.04 -0.14 -0.04 7.15 6.99 2k78A27 TYR 41 HE2 0.07 0.04 -0.10 -0.04 6.85 6.82 2k78A27 ASN 42 H -0.30 0.13 0.15 -0.55 8.53 7.97 2k78A27 ASN 42 HA -0.10 0.00 0.34 -0.75 4.76 4.25 2k78A27 ASN 42 HB2 0.03 -0.11 -0.39 -0.04 2.88 2.37 2k78A27 ASN 42 HB3 0.03 0.18 0.19 -0.04 2.79 3.16 2k78A27 ASN 42 HD21 -0.01 0.02 0.15 -0.04 7.03 7.16 2k78A27 ASN 42 HD22 -0.01 -0.02 0.07 -0.04 7.74 7.75 2k78A27 THR 43 H -0.00 0.24 -0.53 -0.55 8.28 7.44 2k78A27 THR 43 HA -0.03 0.19 0.77 -0.75 4.39 4.58 2k78A27 THR 43 HB -0.00 0.01 0.08 -0.04 4.32 4.37 2k78A27 THR 43 HG23 0.04 0.02 -0.49 -0.04 1.22 0.75 2k78A27 ASN 44 H -0.05 0.12 0.14 -0.55 8.53 8.20 2k78A27 ASN 44 HA -0.18 0.20 0.80 -0.75 4.76 4.83 2k78A27 ASN 44 HB2 -0.14 0.02 0.02 -0.04 2.88 2.73 2k78A27 ASN 44 HB3 -0.17 0.03 0.08 -0.04 2.79 2.68 2k78A27 ASN 44 HD21 -0.05 0.06 -0.05 -0.04 7.03 6.94 2k78A27 ASN 44 HD22 -0.06 0.02 -0.03 -0.04 7.74 7.63 2k78A27 ASP 45 H -0.01 0.10 0.11 -0.55 8.40 8.05 2k78A27 ASP 45 HA 0.07 0.24 0.91 -0.75 4.63 5.10 2k78A27 ASP 45 HB2 -0.00 -0.08 0.03 -0.04 2.71 2.62 2k78A27 ASP 45 HB3 0.03 0.13 -0.03 -0.04 2.70 2.80 2k78A27 THR 46 H 0.28 0.26 0.21 -0.55 8.28 8.47 2k78A27 THR 46 HA 0.07 -0.17 0.53 -0.75 4.39 4.06 2k78A27 THR 46 HB -0.03 0.05 -0.01 -0.04 4.32 4.28 2k78A27 THR 46 HG23 -0.13 -0.11 -0.35 -0.04 1.22 0.58 2k78A27 SER 47 H 0.03 -0.09 0.18 -0.55 8.46 8.03 2k78A27 SER 47 HA -0.01 0.29 0.87 -0.75 4.49 4.89 2k78A27 SER 47 HB2 0.02 0.01 -0.11 -0.04 3.95 3.83 2k78A27 SER 47 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.88 2k78A27 ILE 48 H 0.02 -0.20 0.10 -0.55 8.25 7.62 2k78A27 ILE 48 HA 0.02 0.33 0.84 -0.75 4.18 4.62 2k78A27 ILE 48 HB 0.02 -0.16 0.14 -0.04 1.89 1.85 2k78A27 ILE 48 HG12 -0.03 0.16 -0.08 -0.04 1.49 1.49 2k78A27 ILE 48 HG13 -0.01 -0.14 -0.59 -0.04 1.21 0.42 2k78A27 ILE 48 HG23 0.03 0.04 -0.13 -0.04 0.93 0.83 2k78A27 ILE 48 HD13 -0.05 0.02 -0.05 -0.04 0.88 0.76 2k78A27 ALA 49 H 0.08 0.13 0.11 -0.55 8.40 8.17 2k78A27 ALA 49 HA 0.20 0.15 0.27 -0.75 4.34 4.20 2k78A27 ALA 49 HB3 0.23 0.02 0.00 -0.04 1.41 1.62 2k78A27 ASN 50 H 0.02 -0.15 -0.77 -0.55 8.53 7.08 2k78A27 ASN 50 HA 0.01 0.12 0.36 -0.75 4.76 4.49 2k78A27 ASN 50 HB2 -0.09 0.01 0.00 -0.04 2.88 2.77 2k78A27 ASN 50 HB3 -0.04 -0.18 -0.22 -0.04 2.79 2.31 2k78A27 ASN 50 HD21 -0.09 -0.02 -0.43 -0.04 7.03 6.45 2k78A27 ASN 50 HD22 -0.09 0.02 -0.24 -0.04 7.74 7.40 2k78A27 ASP 51 H -0.18 0.76 -0.46 -0.55 8.40 7.98 2k78A27 ASP 51 HA -0.33 0.15 0.64 -0.75 4.63 4.33 2k78A27 ASP 51 HB2 -0.92 0.11 0.03 -0.04 2.71 1.89 2k78A27 ASP 51 HB3 -0.74 -0.03 0.12 -0.04 2.70 2.01 2k78A27 TYR 52 H -0.33 0.29 -0.36 -0.55 8.29 7.34 2k78A27 TYR 52 HA -0.10 0.15 0.72 -0.75 4.56 4.57 2k78A27 TYR 52 HB2 -1.04 0.02 -0.01 -0.04 3.06 1.98 2k78A27 TYR 52 HB3 -0.26 0.03 0.16 -0.04 2.98 2.87 2k78A27 TYR 52 HD2 0.00 -0.03 -0.11 -0.04 7.15 6.97 2k78A27 TYR 52 HE2 -0.21 -0.06 -0.16 -0.04 6.85 6.37 2k78A27 PHE 53 H -0.07 0.13 -0.11 -0.55 8.34 7.73 2k78A27 PHE 53 HA 0.16 0.31 0.98 -0.75 4.62 5.32 2k78A27 PHE 53 HB2 0.02 -0.06 0.12 -0.04 3.15 3.19 2k78A27 PHE 53 HB3 0.15 0.03 0.01 -0.04 3.06 3.21 2k78A27 PHE 53 HD2 0.11 0.12 0.00 -0.04 7.28 7.47 2k78A27 PHE 53 HE2 0.15 -0.10 -0.07 -0.04 7.38 7.32 2k78A27 PHE 53 HZ 0.15 -0.02 -0.08 -0.04 7.32 7.33 2k78A27 ASN 54 H 0.24 0.16 0.05 -0.55 8.53 8.43 2k78A27 ASN 54 HA 0.10 0.07 0.45 -0.75 4.76 4.62 2k78A27 ASN 54 HB2 0.12 -0.02 0.06 -0.04 2.88 2.99 2k78A27 ASN 54 HB3 0.14 0.00 -0.01 -0.04 2.79 2.88 2k78A27 ASN 54 HD21 0.05 -0.01 0.01 -0.04 7.03 7.05 2k78A27 ASN 54 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 2k78A27 LYS 55 H 0.11 0.18 0.23 -0.55 8.42 8.38 2k78A27 LYS 55 HA 0.39 0.15 0.58 -0.75 4.32 4.68 2k78A27 LYS 55 HB2 0.14 -0.03 0.08 -0.04 1.87 2.02 2k78A27 LYS 55 HB3 0.08 0.10 -0.04 -0.04 1.79 1.88 2k78A27 LYS 55 HG2 0.02 0.11 -0.11 -0.04 1.46 1.43 2k78A27 LYS 55 HG3 0.06 -0.04 0.12 -0.04 1.46 1.56 2k78A27 LYS 55 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 2k78A27 LYS 55 HD3 -0.05 0.03 0.04 -0.04 1.68 1.66 2k78A27 LYS 55 HE2 -0.05 0.07 0.03 -0.04 2.99 3.01 2k78A27 LYS 55 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 2k78A27 PRO 56 HA 0.41 0.07 0.41 -0.51 4.44 4.83 2k78A27 PRO 56 HB2 0.16 0.36 0.03 -0.04 2.28 2.78 2k78A27 PRO 56 HB3 0.18 -0.07 0.09 -0.04 2.02 2.17 2k78A27 PRO 56 HG2 0.10 0.00 -0.06 -0.04 2.03 2.03 2k78A27 PRO 56 HG3 0.10 0.01 0.01 -0.04 2.03 2.11 2k78A27 PRO 56 HD2 0.09 0.07 0.23 -0.04 3.68 4.02 2k78A27 PRO 56 HD3 0.09 0.08 0.24 -0.04 3.65 4.02 2k78A27 ALA 57 H -0.08 0.28 0.21 -0.55 8.40 8.27 2k78A27 ALA 57 HA -0.11 0.17 0.80 -0.75 4.34 4.45 2k78A27 ALA 57 HB3 -1.00 0.00 0.02 -0.04 1.41 0.40 2k78A27 LYS 58 H -0.04 0.40 0.26 -0.55 8.42 8.48 2k78A27 LYS 58 HA -0.00 0.20 0.97 -0.75 4.32 4.74 2k78A27 LYS 58 HB2 -0.01 0.02 0.17 -0.04 1.87 2.01 2k78A27 LYS 58 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.75 2k78A27 LYS 58 HG2 -0.08 -0.01 -0.08 -0.04 1.46 1.24 2k78A27 LYS 58 HG3 -0.02 0.01 -0.18 -0.04 1.46 1.24 2k78A27 LYS 58 HD2 0.00 0.03 -0.09 -0.04 1.69 1.59 2k78A27 LYS 58 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.56 2k78A27 LYS 58 HE2 -0.05 -0.00 -0.08 -0.04 2.99 2.82 2k78A27 LYS 58 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.84 2k78A27 TYR 59 H 0.03 0.74 0.50 -0.55 8.29 9.01 2k78A27 TYR 59 HA 0.02 0.20 0.85 -0.75 4.56 4.88 2k78A27 TYR 59 HB2 0.01 0.03 0.08 -0.04 3.06 3.13 2k78A27 TYR 59 HB3 0.02 -0.03 0.05 -0.04 2.98 2.98 2k78A27 TYR 59 HD2 0.02 -0.02 -0.37 -0.04 7.15 6.74 2k78A27 TYR 59 HE2 0.02 -0.02 -0.31 -0.04 6.85 6.50 2k78A27 ILE 60 H 0.21 0.36 0.12 -0.55 8.25 8.39 2k78A27 ILE 60 HA -0.06 0.23 0.72 -0.75 4.18 4.31 2k78A27 ILE 60 HB -0.03 0.07 -0.08 -0.04 1.89 1.80 2k78A27 ILE 60 HG12 0.35 -0.16 -0.16 -0.04 1.49 1.47 2k78A27 ILE 60 HG13 0.07 0.40 0.04 -0.04 1.21 1.69 2k78A27 ILE 60 HG23 0.19 -0.05 -0.12 -0.04 0.93 0.91 2k78A27 ILE 60 HD13 -0.04 -0.03 -0.07 -0.04 0.88 0.71 2k78A27 LYS 61 H 0.18 0.16 0.05 -0.55 8.42 8.26 2k78A27 LYS 61 HA 0.01 0.22 1.09 -0.75 4.32 4.89 2k78A27 LYS 61 HB2 0.07 -0.09 0.09 -0.04 1.87 1.90 2k78A27 LYS 61 HB3 -0.02 0.12 0.17 -0.04 1.79 2.02 2k78A27 LYS 61 HG2 0.01 0.04 -0.07 -0.04 1.46 1.40 2k78A27 LYS 61 HG3 0.18 -0.15 -0.56 -0.04 1.46 0.88 2k78A27 LYS 61 HD2 0.04 0.03 -0.11 -0.04 1.69 1.61 2k78A27 LYS 61 HD3 0.39 -0.04 -0.06 -0.04 1.68 1.93 2k78A27 LYS 61 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2k78A27 LYS 61 HE3 -0.09 0.01 -0.04 -0.04 2.99 2.83 2k78A27 LYS 62 H 0.03 0.39 0.03 -0.55 8.42 8.31 2k78A27 LYS 62 HA 0.05 0.14 0.91 -0.75 4.32 4.66 2k78A27 LYS 62 HB2 0.12 -0.01 -0.08 -0.04 1.87 1.86 2k78A27 LYS 62 HB3 0.06 0.05 0.18 -0.04 1.79 2.05 2k78A27 LYS 62 HG2 0.04 -0.01 0.04 -0.04 1.46 1.49 2k78A27 LYS 62 HG3 0.05 0.02 -0.07 -0.04 1.46 1.42 2k78A27 LYS 62 HD2 0.05 0.01 0.01 -0.04 1.69 1.71 2k78A27 LYS 62 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.65 2k78A27 LYS 62 HE2 0.05 0.02 -0.09 -0.04 2.99 2.93 2k78A27 LYS 62 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 2k78A27 ASN 63 H 0.02 0.14 -0.15 -0.55 8.53 8.00 2k78A27 ASN 63 HA -0.00 -0.01 0.41 -0.75 4.76 4.41 2k78A27 ASN 63 HB2 0.02 -0.02 -0.43 -0.04 2.88 2.41 2k78A27 ASN 63 HB3 0.01 0.05 0.17 -0.04 2.79 2.98 2k78A27 ASN 63 HD21 0.01 0.02 0.00 -0.04 7.03 7.03 2k78A27 ASN 63 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 2k78A27 GLY 64 H -0.02 0.09 0.07 -0.55 8.43 8.03 2k78A27 GLY 64 HA2 -0.03 -0.04 0.33 -0.51 4.01 3.77 2k78A27 GLY 64 HA3 -0.01 0.25 0.79 -0.51 4.01 4.52 2k78A27 LYS 65 H -0.04 0.04 -0.39 -0.55 8.42 7.46 2k78A27 LYS 65 HA -0.17 0.18 0.69 -0.75 4.32 4.27 2k78A27 LYS 65 HB2 -0.04 0.01 -0.07 -0.04 1.87 1.73 2k78A27 LYS 65 HB3 -0.00 0.12 -0.09 -0.04 1.79 1.78 2k78A27 LYS 65 HG2 0.01 0.13 -0.49 -0.04 1.46 1.07 2k78A27 LYS 65 HG3 0.02 -0.35 -0.20 -0.04 1.46 0.89 2k78A27 LYS 65 HD2 0.13 -0.06 -0.06 -0.04 1.69 1.66 2k78A27 LYS 65 HD3 0.17 -0.00 -0.09 -0.04 1.68 1.71 2k78A27 LYS 65 HE2 0.04 0.07 -0.05 -0.04 2.99 3.01 2k78A27 LYS 65 HE3 0.05 0.02 0.03 -0.04 2.99 3.04 2k78A27 LEU 66 H -0.72 0.27 0.19 -0.55 8.37 7.57 2k78A27 LEU 66 HA -0.37 0.31 0.85 -0.75 4.35 4.37 2k78A27 LEU 66 HB2 -0.11 -0.02 0.06 -0.04 1.64 1.53 2k78A27 LEU 66 HB3 -0.17 -0.05 -0.52 -0.04 1.64 0.85 2k78A27 LEU 66 HG -0.22 0.10 -0.31 -0.04 1.64 1.18 2k78A27 LEU 66 HD13 -0.13 0.01 -0.06 -0.04 0.93 0.71 2k78A27 LEU 66 HD23 -0.24 -0.13 0.05 -0.04 0.89 0.53 2k78A27 TYR 67 H 0.02 0.53 0.34 -0.55 8.29 8.63 2k78A27 TYR 67 HA -0.02 0.24 0.96 -0.75 4.56 4.99 2k78A27 TYR 67 HB2 0.00 -0.02 0.03 -0.04 3.06 3.04 2k78A27 TYR 67 HB3 0.00 -0.01 0.07 -0.04 2.98 3.00 2k78A27 TYR 67 HD2 -0.01 0.12 -0.04 -0.04 7.15 7.19 2k78A27 TYR 67 HE2 -0.01 0.01 -0.13 -0.04 6.85 6.68 2k78A27 VAL 68 H 0.21 0.13 0.25 -0.55 8.24 8.28 2k78A27 VAL 68 HA 0.11 0.21 0.74 -0.75 4.13 4.43 2k78A27 VAL 68 HB 0.07 0.01 -0.24 -0.04 2.12 1.92 2k78A27 VAL 68 HG13 0.17 0.00 -0.27 -0.04 0.97 0.83 2k78A27 VAL 68 HG23 0.06 -0.01 -0.03 -0.04 0.95 0.93 2k78A27 GLN 69 H 0.07 0.64 0.32 -0.55 8.47 8.95 2k78A27 GLN 69 HA 0.14 0.25 0.84 -0.75 4.36 4.83 2k78A27 GLN 69 HB2 0.04 -0.02 -0.06 -0.04 2.15 2.08 2k78A27 GLN 69 HB3 0.03 -0.03 0.01 -0.04 2.02 1.99 2k78A27 GLN 69 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 2k78A27 GLN 69 HG3 0.02 -0.03 0.40 -0.04 2.39 2.74 2k78A27 GLN 69 HE21 0.06 0.03 -0.27 -0.04 6.97 6.74 2k78A27 GLN 69 HE22 0.05 -0.01 -0.59 -0.04 7.69 7.11 2k78A27 ILE 70 H 0.26 0.72 0.40 -0.55 8.25 9.08 2k78A27 ILE 70 HA 0.07 0.14 0.89 -0.75 4.18 4.53 2k78A27 ILE 70 HB 0.18 0.05 -0.01 -0.04 1.89 2.07 2k78A27 ILE 70 HG12 -0.10 0.03 -0.11 -0.04 1.49 1.27 2k78A27 ILE 70 HG13 0.12 0.02 0.05 -0.04 1.21 1.36 2k78A27 ILE 70 HG23 0.23 -0.03 -0.20 -0.04 0.93 0.89 2k78A27 ILE 70 HD13 -0.04 -0.01 -0.15 -0.04 0.88 0.64 2k78A27 THR 71 H 0.18 0.21 0.15 -0.55 8.28 8.27 2k78A27 THR 71 HA 0.15 0.11 0.80 -0.75 4.39 4.69 2k78A27 THR 71 HB 0.19 -0.02 0.18 -0.04 4.32 4.64 2k78A27 THR 71 HG23 0.12 0.01 -0.08 -0.04 1.22 1.24 2k78A27 VAL 72 H 0.18 0.99 0.50 -0.55 8.24 9.35 2k78A27 VAL 72 HA 0.44 0.20 0.83 -0.75 4.13 4.85 2k78A27 VAL 72 HB 0.18 -0.10 -0.11 -0.04 2.12 2.05 2k78A27 VAL 72 HG13 0.34 0.03 -0.16 -0.04 0.97 1.14 2k78A27 VAL 72 HG23 0.23 0.01 -0.34 -0.04 0.95 0.81 2k78A27 ASN 73 H 0.21 0.38 0.25 -0.55 8.53 8.82 2k78A27 ASN 73 HA 0.10 0.11 0.84 -0.75 4.76 5.06 2k78A27 ASN 73 HB2 0.15 0.04 0.02 -0.04 2.88 3.05 2k78A27 ASN 73 HB3 0.26 -0.00 0.10 -0.04 2.79 3.11 2k78A27 ASN 73 HD21 0.20 -0.00 -0.02 -0.04 7.03 7.17 2k78A27 ASN 73 HD22 0.09 -0.00 0.06 -0.04 7.74 7.85 2k78A27 HIS 74 H -0.03 0.43 0.24 -0.55 8.41 8.50 2k78A27 HIS 74 HA -0.25 0.01 0.45 -0.75 4.63 4.08 2k78A27 HIS 74 HB2 -0.07 0.03 -0.53 -0.04 3.26 2.66 2k78A27 HIS 74 HB3 -0.21 -0.16 0.25 -0.04 3.20 3.04 2k78A27 HIS 74 HD2 -1.20 -0.15 0.05 -0.04 6.97 5.62 2k78A27 HIS 74 HE1 -0.52 0.02 0.03 -0.04 7.75 7.24 2k78A27 SER 75 H -0.09 0.11 -0.06 -0.55 8.46 7.87 2k78A27 SER 75 HA 0.09 0.17 0.23 -0.75 4.49 4.23 2k78A27 SER 75 HB2 -0.02 -0.09 0.03 -0.04 3.95 3.83 2k78A27 SER 75 HB3 0.05 0.05 -0.07 -0.04 3.93 3.92 2k78A27 HIS 76 H 0.08 -0.10 -0.37 -0.55 8.41 7.48 2k78A27 HIS 76 HA 0.07 0.14 0.45 -0.75 4.63 4.54 2k78A27 HIS 76 HB2 -0.06 -0.09 0.09 -0.04 3.26 3.16 2k78A27 HIS 76 HB3 0.06 -0.00 -0.02 -0.04 3.20 3.20 2k78A27 HIS 76 HD2 -0.01 -0.01 -0.04 -0.04 6.97 6.87 2k78A27 HIS 76 HE1 0.07 0.07 0.04 -0.04 7.75 7.88 2k78A27 TRP 77 H 0.18 -0.03 -0.15 -0.55 7.97 7.42 2k78A27 TRP 77 HA 0.07 -0.03 0.29 -0.75 4.62 4.20 2k78A27 TRP 77 HB2 0.03 0.16 0.18 -0.04 3.23 3.55 2k78A27 TRP 77 HB3 -0.22 -0.03 -0.03 -0.04 3.23 2.92 2k78A27 TRP 77 HD1 0.12 0.01 -0.17 -0.04 7.22 7.14 2k78A27 TRP 77 HE1 0.03 -0.01 -0.04 -0.04 10.20 10.14 2k78A27 TRP 77 HE3 0.08 0.09 -0.02 -0.04 7.59 7.70 2k78A27 TRP 77 HZ2 -0.20 -0.01 -0.00 -0.04 7.44 7.18 2k78A27 TRP 77 HZ3 -0.03 0.05 -0.00 -0.04 7.13 7.11 2k78A27 TRP 77 HH2 -0.17 -0.00 0.00 -0.04 7.19 6.98 2k78A27 ILE 78 H 0.27 0.39 -0.07 -0.55 8.25 8.29 2k78A27 ILE 78 HA 0.14 0.01 0.68 -0.75 4.18 4.26 2k78A27 ILE 78 HB 0.10 -0.05 0.04 -0.04 1.89 1.95 2k78A27 ILE 78 HG12 0.23 -0.07 -0.27 -0.04 1.49 1.34 2k78A27 ILE 78 HG13 0.20 0.07 0.07 -0.04 1.21 1.51 2k78A27 ILE 78 HG23 0.19 0.05 -0.01 -0.04 0.93 1.12 2k78A27 ILE 78 HD13 0.45 -0.03 -0.08 -0.04 0.88 1.19 2k78A27 THR 79 H 0.13 0.27 0.31 -0.55 8.28 8.44 2k78A27 THR 79 HA 0.10 0.23 0.55 -0.75 4.39 4.52 2k78A27 THR 79 HB 0.15 -0.16 -0.17 -0.04 4.32 4.10 2k78A27 THR 79 HG23 0.07 0.01 -0.38 -0.04 1.22 0.88 2k78A27 GLY 80 H 0.13 0.35 0.10 -0.55 8.43 8.47 2k78A27 GLY 80 HA2 0.12 0.09 0.31 -0.51 4.01 4.01 2k78A27 GLY 80 HA3 0.10 0.02 0.33 -0.51 4.01 3.95 2k78A27 MET 81 H 0.15 0.22 0.20 -0.55 8.47 8.49 2k78A27 MET 81 HA 0.17 0.11 0.88 -0.75 4.52 4.93 2k78A27 MET 81 HB2 0.33 -0.07 -0.14 -0.04 2.15 2.24 2k78A27 MET 81 HB3 0.14 0.02 -0.04 -0.04 2.03 2.11 2k78A27 MET 81 HG2 0.23 0.03 0.14 -0.04 2.63 2.99 2k78A27 MET 81 HG3 0.29 0.00 -0.42 -0.04 2.56 2.38 2k78A27 MET 81 HE3 0.27 0.00 -0.22 -0.04 2.10 2.11 2k78A27 SER 82 H 0.10 0.62 0.39 -0.55 8.46 9.02 2k78A27 SER 82 HA 0.34 0.22 0.72 -0.75 4.49 5.01 2k78A27 SER 82 HB2 0.11 -0.00 -0.26 -0.04 3.95 3.75 2k78A27 SER 82 HB3 0.11 -0.09 -0.09 -0.04 3.93 3.81 2k78A27 ILE 83 H 0.54 0.45 0.26 -0.55 8.25 8.95 2k78A27 ILE 83 HA -0.07 0.10 1.05 -0.75 4.18 4.51 2k78A27 ILE 83 HB -0.13 -0.00 -0.00 -0.04 1.89 1.71 2k78A27 ILE 83 HG12 -0.92 0.02 -0.08 -0.04 1.49 0.46 2k78A27 ILE 83 HG13 -0.79 0.11 -0.20 -0.04 1.21 0.29 2k78A27 ILE 83 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.62 2k78A27 ILE 83 HD13 -1.32 -0.00 -0.19 -0.04 0.88 -0.67 2k78A27 GLU 84 H 0.05 0.57 0.29 -0.55 8.60 8.96 2k78A27 GLU 84 HA 0.03 -0.01 0.43 -0.75 4.29 3.98 2k78A27 GLU 84 HB2 -0.08 -0.05 -0.50 -0.04 2.09 1.42 2k78A27 GLU 84 HB3 -0.11 0.09 0.29 -0.04 1.99 2.21 2k78A27 GLU 84 HG2 -0.03 -0.05 0.18 -0.04 2.34 2.41 2k78A27 GLU 84 HG3 -0.10 -0.08 0.18 -0.04 2.34 2.29 2k78A27 GLY 85 H 0.13 -0.03 -0.64 -0.55 8.43 7.34 2k78A27 GLY 85 HA2 0.10 -0.04 0.17 -0.51 4.01 3.73 2k78A27 GLY 85 HA3 0.08 0.20 0.82 -0.51 4.01 4.59 2k78A27 HIS 86 H 0.33 0.13 -0.02 -0.55 8.41 8.31 2k78A27 HIS 86 HA 0.04 0.15 0.86 -0.75 4.63 4.92 2k78A27 HIS 86 HB2 0.03 -0.04 0.11 -0.04 3.26 3.32 2k78A27 HIS 86 HB3 0.04 0.02 -0.23 -0.04 3.20 2.98 2k78A27 HIS 86 HD2 0.20 -0.25 0.33 -0.04 6.97 7.20 2k78A27 HIS 86 HE1 -0.07 -0.04 0.13 -0.04 7.75 7.73 2k78A27 LYS 87 H -0.10 0.09 0.15 -0.55 8.42 8.01 2k78A27 LYS 87 HA -0.06 0.10 0.53 -0.75 4.32 4.13 2k78A27 LYS 87 HB2 -0.10 -0.03 0.18 -0.04 1.87 1.88 2k78A27 LYS 87 HB3 -0.13 0.11 0.20 -0.04 1.79 1.92 2k78A27 LYS 87 HG2 -0.02 0.02 0.07 -0.04 1.46 1.50 2k78A27 LYS 87 HG3 -0.00 0.02 0.09 -0.04 1.46 1.52 2k78A27 LYS 87 HD2 0.01 -0.11 -0.07 -0.04 1.69 1.47 2k78A27 LYS 87 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 2k78A27 LYS 87 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 2k78A27 LYS 87 HE3 0.05 -0.01 -0.12 -0.04 2.99 2.86 2k78A27 GLU 88 H -0.13 0.08 0.27 -0.55 8.60 8.26 2k78A27 GLU 88 HA -0.81 0.27 0.86 -0.75 4.29 3.85 2k78A27 GLU 88 HB2 -0.52 -0.02 -0.00 -0.04 2.09 1.51 2k78A27 GLU 88 HB3 0.03 0.22 0.12 -0.04 1.99 2.31 2k78A27 GLU 88 HG2 -0.08 -0.03 -0.16 -0.04 2.34 2.03 2k78A27 GLU 88 HG3 -0.15 -0.01 -0.39 -0.04 2.34 1.74 2k78A27 ASN 89 H -0.44 0.18 0.22 -0.55 8.53 7.95 2k78A27 ASN 89 HA -0.13 0.19 0.95 -0.75 4.76 5.01 2k78A27 ASN 89 HB2 -0.19 -0.05 0.21 -0.04 2.88 2.81 2k78A27 ASN 89 HB3 -0.11 0.05 -0.04 -0.04 2.79 2.64 2k78A27 ASN 89 HD21 -0.09 -0.01 0.06 -0.04 7.03 6.95 2k78A27 ASN 89 HD22 -0.07 -0.00 -0.06 -0.04 7.74 7.56 2k78A27 ILE 90 H -0.07 0.19 0.12 -0.55 8.25 7.94 2k78A27 ILE 90 HA -0.03 0.11 0.53 -0.75 4.18 4.04 2k78A27 ILE 90 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 2k78A27 ILE 90 HG12 -0.04 -0.06 0.21 -0.04 1.49 1.56 2k78A27 ILE 90 HG13 -0.03 0.02 0.13 -0.04 1.21 1.29 2k78A27 ILE 90 HG23 -0.02 0.03 0.05 -0.04 0.93 0.94 2k78A27 ILE 90 HD13 -0.02 0.02 0.07 -0.04 0.88 0.91 2k78A27 ILE 91 H -0.03 0.49 0.42 -0.55 8.25 8.59 2k78A27 ILE 91 HA -0.04 0.14 0.65 -0.75 4.18 4.19 2k78A27 ILE 91 HB -0.04 -0.01 0.03 -0.04 1.89 1.83 2k78A27 ILE 91 HG12 -0.03 0.02 0.04 -0.04 1.49 1.47 2k78A27 ILE 91 HG13 -0.05 -0.00 -0.01 -0.04 1.21 1.10 2k78A27 ILE 91 HG23 0.00 -0.02 -0.20 -0.04 0.93 0.67 2k78A27 ILE 91 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.70 2k78A27 SER 92 H -0.00 0.12 0.02 -0.55 8.46 8.05 2k78A27 SER 92 HA -0.01 0.13 0.48 -0.75 4.49 4.34 2k78A27 SER 92 HB2 0.01 -0.09 -0.06 -0.04 3.95 3.77 2k78A27 SER 92 HB3 0.00 -0.01 -0.01 -0.04 3.93 3.88 2k78A27 LYS 93 H -0.00 0.22 0.04 -0.55 8.42 8.12 2k78A27 LYS 93 HA 0.01 0.12 0.89 -0.75 4.32 4.59 2k78A27 LYS 93 HB2 0.00 -0.02 0.10 -0.04 1.87 1.90 2k78A27 LYS 93 HB3 -0.00 -0.01 0.22 -0.04 1.79 1.96 2k78A27 LYS 93 HG2 0.00 -0.00 -0.10 -0.04 1.46 1.32 2k78A27 LYS 93 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 2k78A27 LYS 93 HD2 -0.00 -0.03 0.03 -0.04 1.69 1.64 2k78A27 LYS 93 HD3 0.01 0.04 -0.01 -0.04 1.68 1.67 2k78A27 LYS 93 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 2k78A27 LYS 93 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 2k78A27 ASN 94 H 0.00 0.41 -0.09 -0.55 8.53 8.31 2k78A27 ASN 94 HA -0.01 0.13 0.71 -0.75 4.76 4.83 2k78A27 ASN 94 HB2 -0.00 0.08 -0.07 -0.04 2.88 2.84 2k78A27 ASN 94 HB3 -0.02 -0.10 0.10 -0.04 2.79 2.73 2k78A27 ASN 94 HD21 -0.02 -0.32 -0.02 -0.04 7.03 6.63 2k78A27 ASN 94 HD22 -0.01 0.09 -0.02 -0.04 7.74 7.75 2k78A27 THR 95 H -0.02 0.37 0.03 -0.55 8.28 8.11 2k78A27 THR 95 HA -0.05 0.07 0.43 -0.75 4.39 4.09 2k78A27 THR 95 HB -0.04 0.05 0.04 -0.04 4.32 4.34 2k78A27 THR 95 HG23 -0.02 0.03 0.01 -0.04 1.22 1.20 2k78A27 ALA 96 H -0.03 0.06 -0.18 -0.55 8.40 7.70 2k78A27 ALA 96 HA -0.05 0.11 0.41 -0.75 4.34 4.06 2k78A27 ALA 96 HB3 -0.03 0.01 0.07 -0.04 1.41 1.42 2k78A27 LYS 97 H -0.04 0.03 -0.26 -0.55 8.42 7.59 2k78A27 LYS 97 HA -0.06 0.18 0.62 -0.75 4.32 4.30 2k78A27 LYS 97 HB2 -0.03 -0.10 0.04 -0.04 1.87 1.74 2k78A27 LYS 97 HB3 -0.03 0.03 0.02 -0.04 1.79 1.76 2k78A27 LYS 97 HG2 -0.03 0.01 -0.05 -0.04 1.46 1.34 2k78A27 LYS 97 HG3 -0.02 -0.02 -0.01 -0.04 1.46 1.38 2k78A27 LYS 97 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2k78A27 LYS 97 HD3 -0.04 0.04 0.12 -0.04 1.68 1.75 2k78A27 LYS 97 HE2 -0.05 0.05 0.04 -0.04 2.99 2.99 2k78A27 LYS 97 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 2k78A27 ASP 98 H -0.09 0.23 -0.77 -0.55 8.40 7.21 2k78A27 ASP 98 HA -0.15 -0.03 0.38 -0.75 4.63 4.08 2k78A27 ASP 98 HB2 -0.25 0.19 -0.32 -0.04 2.71 2.29 2k78A27 ASP 98 HB3 -0.48 -0.19 0.29 -0.04 2.70 2.28 2k78A27 GLU 99 H -0.05 0.61 0.06 -0.55 8.60 8.67 2k78A27 GLU 99 HA 0.01 0.22 0.80 -0.75 4.29 4.56 2k78A27 GLU 99 HB2 -0.01 -0.11 -0.14 -0.04 2.09 1.79 2k78A27 GLU 99 HB3 0.02 -0.05 0.09 -0.04 1.99 2.02 2k78A27 GLU 99 HG2 0.02 -0.00 0.13 -0.04 2.34 2.45 2k78A27 GLU 99 HG3 -0.04 0.36 -0.34 -0.04 2.34 2.27 2k78A27 ARG 100 H 0.07 0.44 0.32 -0.55 8.46 8.73 2k78A27 ARG 100 HA 0.04 0.17 0.72 -0.75 4.34 4.52 2k78A27 ARG 100 HB2 0.04 0.07 0.14 -0.04 1.90 2.12 2k78A27 ARG 100 HB3 0.08 0.02 -0.38 -0.04 1.80 1.48 2k78A27 ARG 100 HG2 0.10 -0.02 -0.36 -0.04 1.67 1.35 2k78A27 ARG 100 HG3 0.05 -0.14 0.04 -0.04 1.67 1.59 2k78A27 ARG 100 HD2 0.04 -0.07 -0.05 -0.04 3.22 3.10 2k78A27 ARG 100 HD3 0.05 0.03 -0.09 -0.04 3.22 3.17 2k78A27 THR 101 H 0.05 0.19 0.22 -0.55 8.28 8.19 2k78A27 THR 101 HA 0.12 0.39 1.11 -0.75 4.39 5.25 2k78A27 THR 101 HB 0.04 -0.10 0.05 -0.04 4.32 4.26 2k78A27 THR 101 HG23 0.06 0.02 -0.18 -0.04 1.22 1.08 2k78A27 SER 102 H 0.15 0.52 0.36 -0.55 8.46 8.94 2k78A27 SER 102 HA -0.07 0.37 1.02 -0.75 4.49 5.06 2k78A27 SER 102 HB2 -0.36 -0.05 0.00 -0.04 3.95 3.50 2k78A27 SER 102 HB3 0.01 0.05 -0.19 -0.04 3.93 3.75 2k78A27 GLU 103 H -0.20 0.25 0.30 -0.55 8.60 8.40 2k78A27 GLU 103 HA 0.07 0.28 0.78 -0.75 4.29 4.67 2k78A27 GLU 103 HB2 -0.06 -0.01 0.03 -0.04 2.09 2.00 2k78A27 GLU 103 HB3 -0.11 -0.01 0.10 -0.04 1.99 1.94 2k78A27 GLU 103 HG2 0.09 -0.02 -0.01 -0.04 2.34 2.36 2k78A27 GLU 103 HG3 0.01 -0.01 -0.09 -0.04 2.34 2.20 2k78A27 PHE 104 H 0.27 0.49 0.40 -0.55 8.34 8.94 2k78A27 PHE 104 HA 0.35 0.20 0.95 -0.75 4.62 5.37 2k78A27 PHE 104 HB2 0.04 0.02 0.03 -0.04 3.15 3.20 2k78A27 PHE 104 HB3 0.07 0.04 -0.06 -0.04 3.06 3.08 2k78A27 PHE 104 HD2 0.22 0.11 -0.02 -0.04 7.28 7.55 2k78A27 PHE 104 HE2 0.00 0.02 -0.27 -0.04 7.38 7.08 2k78A27 PHE 104 HZ 0.01 -0.05 -0.21 -0.04 7.32 7.03 2k78A27 GLU 105 H -0.33 0.22 0.16 -0.55 8.60 8.10 2k78A27 GLU 105 HA -0.02 0.18 0.91 -0.75 4.29 4.62 2k78A27 GLU 105 HB2 0.07 -0.01 0.04 -0.04 2.09 2.15 2k78A27 GLU 105 HB3 -0.27 0.01 0.17 -0.04 1.99 1.86 2k78A27 GLU 105 HG2 -0.05 -0.02 -0.03 -0.04 2.34 2.21 2k78A27 GLU 105 HG3 -0.14 -0.02 -0.30 -0.04 2.34 1.84 2k78A27 VAL 106 H -0.17 0.32 0.12 -0.55 8.24 7.96 2k78A27 VAL 106 HA -0.16 0.10 0.70 -0.75 4.13 4.02 2k78A27 VAL 106 HB -0.25 0.00 -0.45 -0.04 2.12 1.38 2k78A27 VAL 106 HG13 -0.35 0.04 -0.25 -0.04 0.97 0.37 2k78A27 VAL 106 HG23 -0.27 -0.00 -0.13 -0.04 0.95 0.51 2k78A27 SER 107 H -0.11 0.12 0.08 -0.55 8.46 8.01 2k78A27 SER 107 HA -0.10 -0.03 0.42 -0.75 4.49 4.02 2k78A27 SER 107 HB2 -0.06 -0.00 0.16 -0.04 3.95 4.01 2k78A27 SER 107 HB3 -0.06 0.02 0.21 -0.04 3.93 4.06 2k78A27 LYS 108 H -0.12 0.08 0.21 -0.55 8.42 8.03 2k78A27 LYS 108 HA -0.10 -0.04 0.24 -0.75 4.32 3.66 2k78A27 LYS 108 HB2 -0.06 -0.10 -0.38 -0.04 1.87 1.28 2k78A27 LYS 108 HB3 -0.05 0.11 -0.05 -0.04 1.79 1.76 2k78A27 LYS 108 HG2 -0.03 0.11 -0.11 -0.04 1.46 1.39 2k78A27 LYS 108 HG3 -0.06 -0.08 -0.03 -0.04 1.46 1.25 2k78A27 LYS 108 HD2 -0.05 -0.04 -0.16 -0.04 1.69 1.39 2k78A27 LYS 108 HD3 -0.04 -0.21 -0.88 -0.04 1.68 0.51 2k78A27 LYS 108 HE2 -0.07 0.01 -0.11 -0.04 2.99 2.78 2k78A27 LYS 108 HE3 -0.07 -0.03 -0.06 -0.04 2.99 2.79 2k78A27 LEU 109 H -0.07 0.20 -0.10 -0.55 8.37 7.85 2k78A27 LEU 109 HA -0.18 0.19 0.55 -0.75 4.35 4.15 2k78A27 LEU 109 HB2 -0.03 -0.06 0.01 -0.04 1.64 1.53 2k78A27 LEU 109 HB3 -0.51 0.12 -0.21 -0.04 1.64 1.00 2k78A27 LEU 109 HG -0.13 -0.09 -0.37 -0.04 1.64 1.00 2k78A27 LEU 109 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.78 2k78A27 LEU 109 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.72 2k78A27 ASN 110 H 0.05 0.24 -0.21 -0.55 8.53 8.05 2k78A27 ASN 110 HA 0.11 0.10 0.41 -0.75 4.76 4.62 2k78A27 ASN 110 HB2 0.02 0.07 -0.50 -0.04 2.88 2.43 2k78A27 ASN 110 HB3 0.02 -0.01 -0.05 -0.04 2.79 2.71 2k78A27 ASN 110 HD21 0.05 -0.20 0.14 -0.04 7.03 6.97 2k78A27 ASN 110 HD22 0.03 -0.04 0.02 -0.04 7.74 7.71 2k78A27 GLY 111 H 0.23 0.18 0.11 -0.55 8.43 8.40 2k78A27 GLY 111 HA2 0.10 0.04 0.32 -0.51 4.01 3.96 2k78A27 GLY 111 HA3 0.10 0.11 0.54 -0.51 4.01 4.25 2k78A27 LYS 112 H 0.10 0.12 0.17 -0.55 8.42 8.25 2k78A27 LYS 112 HA 0.16 0.16 0.61 -0.75 4.32 4.50 2k78A27 LYS 112 HB2 0.12 -0.02 -0.02 -0.04 1.87 1.90 2k78A27 LYS 112 HB3 0.10 -0.01 0.05 -0.04 1.79 1.89 2k78A27 LYS 112 HG2 0.05 0.02 0.08 -0.04 1.46 1.57 2k78A27 LYS 112 HG3 0.08 -0.02 0.22 -0.04 1.46 1.70 2k78A27 LYS 112 HD2 0.07 -0.01 -0.12 -0.04 1.69 1.59 2k78A27 LYS 112 HD3 0.04 0.02 -0.03 -0.04 1.68 1.67 2k78A27 LYS 112 HE2 0.07 0.01 0.02 -0.04 2.99 3.04 2k78A27 LYS 112 HE3 0.10 -0.03 -0.38 -0.04 2.99 2.63 2k78A27 ILE 113 H 0.24 0.53 0.42 -0.55 8.25 8.89 2k78A27 ILE 113 HA 0.15 0.14 0.88 -0.75 4.18 4.60 2k78A27 ILE 113 HB 0.48 0.08 0.07 -0.04 1.89 2.48 2k78A27 ILE 113 HG12 0.09 -0.01 0.00 -0.04 1.49 1.53 2k78A27 ILE 113 HG13 0.20 0.06 -0.60 -0.04 1.21 0.82 2k78A27 ILE 113 HG23 0.14 -0.04 -0.08 -0.04 0.93 0.90 2k78A27 ILE 113 HD13 0.01 -0.00 -0.12 -0.04 0.88 0.73 2k78A27 ASP 114 H 0.14 0.16 0.17 -0.55 8.40 8.32 2k78A27 ASP 114 HA 0.27 0.07 0.62 -0.75 4.63 4.83 2k78A27 ASP 114 HB2 0.12 -0.01 0.20 -0.04 2.71 2.98 2k78A27 ASP 114 HB3 0.17 0.05 0.01 -0.04 2.70 2.89 2k78A27 GLY 115 H 0.28 0.37 0.41 -0.55 8.43 8.95 2k78A27 GLY 115 HA2 0.08 -0.00 1.02 -0.51 4.01 4.60 2k78A27 GLY 115 HA3 0.22 0.05 0.39 -0.51 4.01 4.15 2k78A27 LYS 116 H 0.08 1.14 0.49 -0.55 8.42 9.57 2k78A27 LYS 116 HA 0.03 0.01 0.97 -0.75 4.32 4.58 2k78A27 LYS 116 HB2 0.08 -0.06 -0.07 -0.04 1.87 1.79 2k78A27 LYS 116 HB3 0.07 0.05 0.04 -0.04 1.79 1.91 2k78A27 LYS 116 HG2 0.03 0.01 -0.06 -0.04 1.46 1.40 2k78A27 LYS 116 HG3 -0.02 0.18 0.08 -0.04 1.46 1.66 2k78A27 LYS 116 HD2 0.08 -0.05 -0.62 -0.04 1.69 1.06 2k78A27 LYS 116 HD3 0.08 -0.05 -0.29 -0.04 1.68 1.38 2k78A27 LYS 116 HE2 0.05 0.02 -0.11 -0.04 2.99 2.92 2k78A27 LYS 116 HE3 0.09 -0.02 -0.15 -0.04 2.99 2.87 2k78A27 ILE 117 H 0.10 0.57 0.21 -0.55 8.25 8.58 2k78A27 ILE 117 HA 0.14 0.01 0.60 -0.75 4.18 4.17 2k78A27 ILE 117 HB 0.20 0.02 -0.01 -0.04 1.89 2.06 2k78A27 ILE 117 HG12 0.17 0.29 0.10 -0.04 1.49 2.01 2k78A27 ILE 117 HG13 0.28 -0.04 0.00 -0.04 1.21 1.41 2k78A27 ILE 117 HG23 0.16 -0.05 -0.26 -0.04 0.93 0.74 2k78A27 ILE 117 HD13 0.15 -0.05 -0.35 -0.04 0.88 0.59 2k78A27 ASP 118 H 0.11 0.22 -0.01 -0.55 8.40 8.18 2k78A27 ASP 118 HA 0.01 0.13 0.96 -0.75 4.63 4.98 2k78A27 ASP 118 HB2 0.04 -0.05 -0.02 -0.04 2.71 2.63 2k78A27 ASP 118 HB3 -0.13 0.13 0.06 -0.04 2.70 2.72 2k78A27 VAL 119 H -0.09 0.48 0.30 -0.55 8.24 8.38 2k78A27 VAL 119 HA 0.11 -0.02 1.03 -0.75 4.13 4.50 2k78A27 VAL 119 HB -0.19 -0.07 -0.10 -0.04 2.12 1.71 2k78A27 VAL 119 HG13 0.26 0.01 0.01 -0.04 0.97 1.22 2k78A27 VAL 119 HG23 0.11 0.02 -0.35 -0.04 0.95 0.69 2k78A27 TYR 120 H 0.18 0.49 0.08 -0.55 8.29 8.49 2k78A27 TYR 120 HA -0.10 0.23 0.84 -0.75 4.56 4.77 2k78A27 TYR 120 HB2 -0.06 -0.14 -0.30 -0.04 3.06 2.52 2k78A27 TYR 120 HB3 -0.07 0.06 0.13 -0.04 2.98 3.05 2k78A27 TYR 120 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.97 2k78A27 TYR 120 HE2 -0.08 -0.03 -0.02 -0.04 6.85 6.68 2k78A27 ILE 121 H 0.06 0.90 0.40 -0.55 8.25 9.06 2k78A27 ILE 121 HA 0.03 0.21 0.86 -0.75 4.18 4.53 2k78A27 ILE 121 HB -0.07 -0.13 0.00 -0.04 1.89 1.65 2k78A27 ILE 121 HG12 0.35 0.31 -0.26 -0.04 1.49 1.85 2k78A27 ILE 121 HG13 0.33 -0.16 -0.44 -0.04 1.21 0.90 2k78A27 ILE 121 HG23 0.42 -0.02 -0.11 -0.04 0.93 1.18 2k78A27 ILE 121 HD13 0.12 -0.04 -0.07 -0.04 0.88 0.85 2k78A27 ASP 122 H 0.10 0.17 0.01 -0.55 8.40 8.13 2k78A27 ASP 122 HA -0.04 0.28 0.75 -0.75 4.63 4.87 2k78A27 ASP 122 HB2 0.05 -0.01 0.09 -0.04 2.71 2.79 2k78A27 ASP 122 HB3 0.03 0.11 -0.04 -0.04 2.70 2.76 2k78A27 GLU 123 H 0.13 0.46 0.25 -0.55 8.60 8.89 2k78A27 GLU 123 HA 0.12 0.09 0.48 -0.75 4.29 4.22 2k78A27 GLU 123 HB2 0.17 -0.12 0.23 -0.04 2.09 2.33 2k78A27 GLU 123 HB3 0.23 0.22 -0.11 -0.04 1.99 2.29 2k78A27 GLU 123 HG2 0.34 -0.15 -0.27 -0.04 2.34 2.22 2k78A27 GLU 123 HG3 0.29 0.16 -0.25 -0.04 2.34 2.50 2k78A27 LYS 124 H 0.12 0.13 0.17 -0.55 8.42 8.29 2k78A27 LYS 124 HA 0.11 0.16 0.57 -0.75 4.32 4.40 2k78A27 LYS 124 HB2 0.07 0.04 0.10 -0.04 1.87 2.03 2k78A27 LYS 124 HB3 0.06 -0.02 -0.04 -0.04 1.79 1.75 2k78A27 LYS 124 HG2 0.05 -0.24 -0.08 -0.04 1.46 1.15 2k78A27 LYS 124 HG3 0.06 0.09 -0.11 -0.04 1.46 1.46 2k78A27 LYS 124 HD2 0.04 -0.05 -0.02 -0.04 1.69 1.62 2k78A27 LYS 124 HD3 0.03 0.05 -0.05 -0.04 1.68 1.68 2k78A27 LYS 124 HE2 0.04 0.04 -0.04 -0.04 2.99 3.00 2k78A27 LYS 124 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2k78A27 VAL 125 H 0.05 -0.09 -0.02 -0.55 8.24 7.63 2k78A27 VAL 125 HA 0.01 0.09 0.61 -0.75 4.13 4.09 2k78A27 VAL 125 HB -0.04 0.18 0.01 -0.04 2.12 2.23 2k78A27 VAL 125 HG13 -0.17 -0.00 -0.06 -0.04 0.97 0.70 2k78A27 VAL 125 HG23 -0.07 -0.00 -0.16 -0.04 0.95 0.67 2k78A27 ASN 126 H 0.01 0.17 0.07 -0.55 8.53 8.23 2k78A27 ASN 126 HA -0.00 0.03 0.31 -0.75 4.76 4.35 2k78A27 ASN 126 HB2 -0.04 -0.06 -0.65 -0.04 2.88 2.09 2k78A27 ASN 126 HB3 -0.02 0.10 0.22 -0.04 2.79 3.05 2k78A27 ASN 126 HD21 -0.01 0.00 0.09 -0.04 7.03 7.07 2k78A27 ASN 126 HD22 -0.01 0.00 0.03 -0.04 7.74 7.72 2k78A27 GLY 127 H 0.02 -0.09 -0.23 -0.55 8.43 7.58 2k78A27 GLY 127 HA2 0.02 -0.03 0.24 -0.51 4.01 3.73 2k78A27 GLY 127 HA3 0.01 0.17 0.57 -0.51 4.01 4.25 2k78A27 LYS 128 H 0.03 -0.34 -0.24 -0.55 8.42 7.32 2k78A27 LYS 128 HA 0.03 0.21 0.72 -0.75 4.32 4.53 2k78A27 LYS 128 HB2 -0.00 0.24 -0.15 -0.04 1.87 1.92 2k78A27 LYS 128 HB3 0.02 -0.01 -0.05 -0.04 1.79 1.71 2k78A27 LYS 128 HG2 0.02 0.03 0.09 -0.04 1.46 1.56 2k78A27 LYS 128 HG3 0.00 0.07 -0.23 -0.04 1.46 1.26 2k78A27 LYS 128 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 2k78A27 LYS 128 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2k78A27 LYS 128 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 2k78A27 LYS 128 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.85 2k78A27 PRO 129 HA 0.10 0.02 0.37 -0.51 4.44 4.41 2k78A27 PRO 129 HB2 0.06 0.03 0.09 -0.04 2.28 2.42 2k78A27 PRO 129 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 2k78A27 PRO 129 HG2 0.04 0.05 0.06 -0.04 2.03 2.14 2k78A27 PRO 129 HG3 0.05 0.01 0.03 -0.04 2.03 2.07 2k78A27 PRO 129 HD2 0.05 0.15 0.15 -0.04 3.68 3.99 2k78A27 PRO 129 HD3 0.04 0.10 -0.03 -0.04 3.65 3.73 2k78A27 PHE 130 H 0.22 0.92 0.55 -0.55 8.34 9.48 2k78A27 PHE 130 HA 0.02 0.11 0.72 -0.75 4.62 4.72 2k78A27 PHE 130 HB2 -0.00 0.07 -0.05 -0.04 3.15 3.13 2k78A27 PHE 130 HB3 0.04 -0.07 0.02 -0.04 3.06 3.01 2k78A27 PHE 130 HD2 -0.00 0.01 -0.06 -0.04 7.28 7.18 2k78A27 PHE 130 HE2 -0.17 0.01 -0.12 -0.04 7.38 7.07 2k78A27 PHE 130 HZ -0.97 -0.02 -0.11 -0.04 7.32 6.18 2k78A27 LYS 131 H -0.08 0.18 0.05 -0.55 8.42 8.02 2k78A27 LYS 131 HA -0.25 0.23 0.93 -0.75 4.32 4.48 2k78A27 LYS 131 HB2 -0.02 -0.01 0.01 -0.04 1.87 1.81 2k78A27 LYS 131 HB3 -0.09 -0.01 0.10 -0.04 1.79 1.74 2k78A27 LYS 131 HG2 -0.06 0.04 0.05 -0.04 1.46 1.45 2k78A27 LYS 131 HG3 -0.02 0.03 -0.21 -0.04 1.46 1.23 2k78A27 LYS 131 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 2k78A27 LYS 131 HD3 -0.03 -0.00 -0.03 -0.04 1.68 1.58 2k78A27 LYS 131 HE2 0.02 0.01 -0.12 -0.04 2.99 2.86 2k78A27 LYS 131 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2k78A27 TYR 132 H -0.45 0.65 0.13 -0.55 8.29 8.07 2k78A27 TYR 132 HA -0.28 0.14 0.89 -0.75 4.56 4.56 2k78A27 TYR 132 HB2 -1.11 -0.03 -0.07 -0.04 3.06 1.81 2k78A27 TYR 132 HB3 -0.24 -0.09 0.10 -0.04 2.98 2.71 2k78A27 TYR 132 HD2 0.02 0.07 -0.08 -0.04 7.15 7.11 2k78A27 TYR 132 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 2k78A27 ASP 133 H -0.52 0.15 -0.01 -0.55 8.40 7.47 2k78A27 ASP 133 HA -0.78 0.34 0.71 -0.75 4.63 4.14 2k78A27 ASP 133 HB2 -0.74 0.17 -0.13 -0.04 2.71 1.96 2k78A27 ASP 133 HB3 -0.57 -0.04 0.01 -0.04 2.70 2.05 2k78A27 HIS 134 H -0.40 0.30 0.24 -0.55 8.41 8.00 2k78A27 HIS 134 HA -0.24 0.16 0.70 -0.75 4.63 4.49 2k78A27 HIS 134 HB2 -0.17 -0.09 -0.08 -0.04 3.26 2.88 2k78A27 HIS 134 HB3 -0.40 0.01 0.19 -0.04 3.20 2.96 2k78A27 HIS 134 HD2 -0.05 -0.04 -0.03 -0.04 6.97 6.80 2k78A27 HIS 134 HE1 -0.06 -0.03 0.07 -0.04 7.75 7.69 2k78A27 HIS 135 H -0.17 0.18 0.23 -0.55 8.41 8.11 2k78A27 HIS 135 HA -0.06 0.14 1.01 -0.75 4.63 4.97 2k78A27 HIS 135 HB2 -0.21 -0.01 0.11 -0.04 3.26 3.11 2k78A27 HIS 135 HB3 -0.10 0.03 0.06 -0.04 3.20 3.14 2k78A27 HIS 135 HD2 -0.03 -0.02 -0.05 -0.04 6.97 6.83 2k78A27 HIS 135 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.64 2k78A27 TYR 136 H 0.10 0.38 0.31 -0.55 8.29 8.52 2k78A27 TYR 136 HA -0.00 0.11 0.69 -0.75 4.56 4.61 2k78A27 TYR 136 HB2 0.01 0.10 -0.05 -0.04 3.06 3.08 2k78A27 TYR 136 HB3 0.01 -0.07 0.15 -0.04 2.98 3.03 2k78A27 TYR 136 HD2 -0.04 -0.05 -0.15 -0.04 7.15 6.87 2k78A27 TYR 136 HE2 -0.14 -0.06 -0.05 -0.04 6.85 6.56 2k78A27 ASN 137 H 0.08 0.23 0.27 -0.55 8.53 8.56 2k78A27 ASN 137 HA -0.07 0.02 0.90 -0.75 4.76 4.85 2k78A27 ASN 137 HB2 -0.84 0.09 0.16 -0.04 2.88 2.25 2k78A27 ASN 137 HB3 -0.17 0.07 0.03 -0.04 2.79 2.67 2k78A27 ASN 137 HD21 -0.04 0.05 -0.08 -0.04 7.03 6.92 2k78A27 ASN 137 HD22 0.05 0.02 -0.04 -0.04 7.74 7.72 2k78A27 ILE 138 H -0.19 0.51 0.21 -0.55 8.25 8.23 2k78A27 ILE 138 HA 0.00 0.01 0.74 -0.75 4.18 4.18 2k78A27 ILE 138 HB -0.16 0.08 0.08 -0.04 1.89 1.86 2k78A27 ILE 138 HG12 0.05 -0.11 -0.50 -0.04 1.49 0.88 2k78A27 ILE 138 HG13 0.14 0.05 -0.21 -0.04 1.21 1.15 2k78A27 ILE 138 HG23 0.03 -0.05 0.01 -0.04 0.93 0.88 2k78A27 ILE 138 HD13 0.07 0.01 -0.16 -0.04 0.88 0.76 2k78A27 THR 139 H 0.10 0.45 0.25 -0.55 8.28 8.53 2k78A27 THR 139 HA 0.28 0.18 0.74 -0.75 4.39 4.83 2k78A27 THR 139 HB 0.15 -0.17 0.00 -0.04 4.32 4.26 2k78A27 THR 139 HG23 0.17 0.02 -0.06 -0.04 1.22 1.30 2k78A27 TYR 140 H 0.19 0.23 0.21 -0.55 8.29 8.37 2k78A27 TYR 140 HA -0.22 0.24 0.91 -0.75 4.56 4.74 2k78A27 TYR 140 HB2 0.08 0.16 0.05 -0.04 3.06 3.31 2k78A27 TYR 140 HB3 -0.12 -0.01 -0.01 -0.04 2.98 2.81 2k78A27 TYR 140 HD2 -0.17 0.02 -0.18 -0.04 7.15 6.79 2k78A27 TYR 140 HE2 -0.20 -0.03 -0.16 -0.04 6.85 6.42 2k78A27 LYS 141 H -0.24 0.55 0.08 -0.55 8.42 8.24 2k78A27 LYS 141 HA 0.10 0.26 0.70 -0.75 4.32 4.62 2k78A27 LYS 141 HB2 0.05 -0.05 -0.08 -0.04 1.87 1.74 2k78A27 LYS 141 HB3 0.08 0.04 -0.09 -0.04 1.79 1.77 2k78A27 LYS 141 HG2 0.17 -0.09 -0.21 -0.04 1.46 1.29 2k78A27 LYS 141 HG3 0.31 0.02 -0.15 -0.04 1.46 1.60 2k78A27 LYS 141 HD2 0.12 0.12 -0.35 -0.04 1.69 1.54 2k78A27 LYS 141 HD3 0.10 -0.09 -0.14 -0.04 1.68 1.51 2k78A27 LYS 141 HE2 0.15 -0.02 -0.14 -0.04 2.99 2.95 2k78A27 LYS 141 HE3 0.08 0.06 -0.15 -0.04 2.99 2.95 2k78A27 PHE 142 H 0.30 0.76 0.27 -0.55 8.34 9.12 2k78A27 PHE 142 HA 0.18 0.09 0.70 -0.75 4.62 4.84 2k78A27 PHE 142 HB2 0.06 -0.15 -0.14 -0.04 3.15 2.88 2k78A27 PHE 142 HB3 0.06 0.18 -0.18 -0.04 3.06 3.08 2k78A27 PHE 142 HD2 0.08 0.09 -0.09 -0.04 7.28 7.32 2k78A27 PHE 142 HE2 -0.00 -0.01 -0.16 -0.04 7.38 7.17 2k78A27 PHE 142 HZ -0.20 -0.02 -0.18 -0.04 7.32 6.89 2k78A27 ASN 143 H 0.25 0.53 0.24 -0.55 8.53 9.00 2k78A27 ASN 143 HA 0.10 0.05 0.86 -0.75 4.76 5.01 2k78A27 ASN 143 HB2 0.10 -0.03 0.10 -0.04 2.88 3.01 2k78A27 ASN 143 HB3 0.07 -0.04 0.03 -0.04 2.79 2.80 2k78A27 ASN 143 HD21 0.07 -0.07 -0.31 -0.04 7.03 6.68 2k78A27 ASN 143 HD22 0.07 0.00 -0.10 -0.04 7.74 7.67 2k78A27 GLY 144 H 0.05 0.15 0.14 -0.55 8.43 8.23 2k78A27 GLY 144 HA2 -0.05 0.05 0.58 -0.51 4.01 4.08 2k78A27 GLY 144 HA3 -0.08 0.03 0.38 -0.51 4.01 3.84 2k78A27 PRO 145 HA -0.04 0.07 0.44 -0.51 4.44 4.40 2k78A27 PRO 145 HB2 -0.05 -0.05 -0.16 -0.04 2.28 1.98 2k78A27 PRO 145 HB3 -0.06 0.04 0.04 -0.04 2.02 2.00 2k78A27 PRO 145 HG2 -0.10 0.02 -0.03 -0.04 2.03 1.89 2k78A27 PRO 145 HG3 -0.14 0.06 0.01 -0.04 2.03 1.92 2k78A27 PRO 145 HD2 -0.15 0.14 0.14 -0.04 3.68 3.76 2k78A27 PRO 145 HD3 -0.20 0.15 0.15 -0.04 3.65 3.70 2k78A27 THR 146 H -0.02 0.07 0.14 -0.55 8.28 7.92 2k78A27 THR 146 HA -0.01 0.21 0.59 -0.75 4.39 4.42 2k78A27 THR 146 HB -0.01 0.03 0.04 -0.04 4.32 4.34 2k78A27 THR 146 HG23 0.00 0.05 -0.01 -0.04 1.22 1.22 2k78A27 ASP 147 H -0.02 -0.04 -0.14 -0.55 8.40 7.64 2k78A27 ASP 147 HA -0.03 0.20 0.45 -0.75 4.63 4.49 2k78A27 ASP 147 HB2 -0.01 -0.02 -0.22 -0.04 2.71 2.41 2k78A27 ASP 147 HB3 -0.01 -0.22 0.10 -0.04 2.70 2.53 2k78A27 VAL 148 H -0.01 0.16 0.12 -0.55 8.24 7.95 2k78A27 VAL 148 HA -0.01 -0.01 0.31 -0.75 4.13 3.66 2k78A27 VAL 148 HB -0.02 0.31 0.03 -0.04 2.12 2.40 2k78A27 VAL 148 HG13 -0.01 -0.00 0.08 -0.04 0.97 1.00 2k78A27 VAL 148 HG23 -0.02 -0.06 -0.17 -0.04 0.95 0.65 2k78A27 ALA 149 H -0.01 0.01 -0.27 -0.55 8.40 7.59 2k78A27 ALA 149 HA -0.01 0.18 0.51 -0.75 4.34 4.27 2k78A27 ALA 149 HB3 -0.01 0.03 0.00 -0.04 1.41 1.38 2k78A27 GLY 150 H -0.01 0.10 -0.09 -0.55 8.43 7.89 2k78A27 GLY 150 HA2 -0.00 0.24 0.46 -0.51 4.01 4.20 2k78A27 GLY 150 HA3 -0.00 0.03 0.15 -0.51 4.01 3.67