============================================================================= 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 0.840 118.940 2.976 1.582 -99.200 -91.000 TYR 15 0.840 122.083 13.039 -1.058 -99.200 -91.000 TYR 17 0.840 132.872 10.760 1.056 -99.200 -91.000 TYR 28 0.840 125.834 2.000 -10.310 -99.200 -91.000 PHE 29 1.000 124.785 1.509 -3.233 -99.200 -91.000 TYR 35 0.840 114.189 0.141 11.384 -99.200 -91.000 TYR 43 0.840 123.211 -3.936 14.635 -99.200 -91.000 HIS 50 0.900 123.969 -5.373 -12.853 -99.200 -91.000 HIS 52 0.900 129.066 -10.218 -12.394 -99.200 -91.000 TRP 53 1.040 129.321 -3.521 -13.477 -99.200 -91.000 TRP6 53 1.020 127.485 -2.327 -14.450 -99.200 -91.000 HIS 62 0.900 131.387 -1.581 9.544 -99.200 -91.000 PHE 80 1.000 127.536 -1.419 5.208 -99.200 -91.000 TYR 96 0.840 139.830 -5.894 -9.021 -99.200 -91.000 PHE 106 1.000 135.055 0.469 -16.321 -99.200 -91.000 TYR 108 0.840 135.668 1.965 -11.385 -99.200 -91.000 HIS 110 0.900 142.420 3.087 -8.263 -99.200 -91.000 HIS 111 0.900 140.837 -0.027 -2.086 -99.200 -91.000 TYR 112 0.840 136.936 4.898 -7.246 -99.200 -91.000 TYR 116 0.840 127.149 4.462 2.890 -99.200 -91.000 PHE 118 1.000 121.923 4.361 7.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k78A1 SER 25 H 0.01 0.08 0.00 -0.55 8.46 8.00 2k78A1 SER 25 HA 0.00 -0.04 0.18 -0.75 4.49 3.89 2k78A1 SER 25 HB2 0.01 0.01 0.05 -0.04 3.95 3.99 2k78A1 SER 25 HB3 0.02 -0.06 0.05 -0.04 3.93 3.90 2k78A1 ALA 26 H 0.00 0.31 0.05 -0.55 8.40 8.21 2k78A1 ALA 26 HA 0.00 0.04 0.55 -0.75 4.34 4.18 2k78A1 ALA 26 HB3 0.00 0.04 -0.08 -0.04 1.41 1.33 2k78A1 ASN 27 H -0.00 0.15 0.13 -0.55 8.53 8.26 2k78A1 ASN 27 HA -0.00 0.01 0.34 -0.75 4.76 4.36 2k78A1 ASN 27 HB2 -0.00 -0.09 -0.54 -0.04 2.88 2.20 2k78A1 ASN 27 HB3 -0.00 0.13 0.22 -0.04 2.79 3.10 2k78A1 ASN 27 HD21 -0.00 0.04 0.06 -0.04 7.03 7.08 2k78A1 ASN 27 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2k78A1 ALA 28 H -0.01 -0.10 -0.45 -0.55 8.40 7.29 2k78A1 ALA 28 HA -0.02 0.07 0.31 -0.75 4.34 3.95 2k78A1 ALA 28 HB3 -0.02 0.06 -0.01 -0.04 1.41 1.40 2k78A1 ALA 29 H -0.01 0.01 0.00 -0.55 8.40 7.85 2k78A1 ALA 29 HA -0.01 0.16 0.41 -0.75 4.34 4.15 2k78A1 ALA 29 HB3 0.00 0.01 0.13 -0.04 1.41 1.50 2k78A1 ASP 30 H -0.01 0.09 0.13 -0.55 8.40 8.07 2k78A1 ASP 30 HA -0.05 -0.05 0.33 -0.75 4.63 4.11 2k78A1 ASP 30 HB2 -0.05 0.27 0.15 -0.04 2.71 3.04 2k78A1 ASP 30 HB3 -0.04 -0.03 0.09 -0.04 2.70 2.68 2k78A1 SER 31 H -0.12 0.05 -0.33 -0.55 8.46 7.52 2k78A1 SER 31 HA -0.52 0.29 0.79 -0.75 4.49 4.30 2k78A1 SER 31 HB2 -0.14 -0.02 0.09 -0.04 3.95 3.83 2k78A1 SER 31 HB3 -0.12 0.17 -0.47 -0.04 3.93 3.47 2k78A1 GLY 32 H -0.24 0.59 0.31 -0.55 8.43 8.54 2k78A1 GLY 32 HA2 0.05 0.06 0.35 -0.51 4.01 3.95 2k78A1 GLY 32 HA3 0.19 0.05 0.42 -0.51 4.01 4.15 2k78A1 THR 33 H 0.11 0.15 0.13 -0.55 8.28 8.12 2k78A1 THR 33 HA 0.10 0.23 0.79 -0.75 4.39 4.76 2k78A1 THR 33 HB 0.07 0.02 0.10 -0.04 4.32 4.46 2k78A1 THR 33 HG23 0.05 0.01 -0.13 -0.04 1.22 1.11 2k78A1 LEU 34 H 0.15 0.23 0.38 -0.55 8.37 8.58 2k78A1 LEU 34 HA -0.05 0.10 0.75 -0.75 4.35 4.39 2k78A1 LEU 34 HB2 -0.18 -0.10 0.04 -0.04 1.64 1.35 2k78A1 LEU 34 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.57 2k78A1 LEU 34 HG -0.16 0.04 0.29 -0.04 1.64 1.77 2k78A1 LEU 34 HD13 -1.06 -0.04 0.00 -0.04 0.93 -0.21 2k78A1 LEU 34 HD23 -0.02 0.06 -0.24 -0.04 0.89 0.65 2k78A1 ASN 35 H 0.03 0.27 0.31 -0.55 8.53 8.59 2k78A1 ASN 35 HA 0.18 0.02 0.65 -0.75 4.76 4.86 2k78A1 ASN 35 HB2 0.06 0.14 0.30 -0.04 2.88 3.34 2k78A1 ASN 35 HB3 0.09 -0.01 0.04 -0.04 2.79 2.87 2k78A1 ASN 35 HD21 0.05 -0.00 0.02 -0.04 7.03 7.05 2k78A1 ASN 35 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 2k78A1 TYR 36 H 0.35 0.22 0.31 -0.55 8.29 8.61 2k78A1 TYR 36 HA 0.10 0.21 0.71 -0.75 4.56 4.84 2k78A1 TYR 36 HB2 0.31 -0.02 0.07 -0.04 3.06 3.38 2k78A1 TYR 36 HB3 0.28 -0.00 -0.55 -0.04 2.98 2.67 2k78A1 TYR 36 HD2 0.09 -0.08 0.04 -0.04 7.15 7.16 2k78A1 TYR 36 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.75 2k78A1 GLU 37 H -0.18 0.90 0.45 -0.55 8.60 9.22 2k78A1 GLU 37 HA -0.66 0.15 0.66 -0.75 4.29 3.68 2k78A1 GLU 37 HB2 -0.15 -0.04 -0.32 -0.04 2.09 1.54 2k78A1 GLU 37 HB3 -0.28 0.03 -0.00 -0.04 1.99 1.69 2k78A1 GLU 37 HG2 -0.34 -0.09 0.20 -0.04 2.34 2.07 2k78A1 GLU 37 HG3 -0.24 0.12 0.12 -0.04 2.34 2.31 2k78A1 VAL 38 H -0.47 0.20 0.20 -0.55 8.24 7.62 2k78A1 VAL 38 HA -0.25 0.32 0.93 -0.75 4.13 4.38 2k78A1 VAL 38 HB -0.26 -0.09 -0.01 -0.04 2.12 1.72 2k78A1 VAL 38 HG13 -0.70 0.02 -0.14 -0.04 0.97 0.12 2k78A1 VAL 38 HG23 -0.19 -0.01 -0.16 -0.04 0.95 0.55 2k78A1 TYR 39 H -0.01 0.52 0.29 -0.55 8.29 8.53 2k78A1 TYR 39 HA -0.02 0.02 0.62 -0.75 4.56 4.43 2k78A1 TYR 39 HB2 -0.02 0.02 -0.18 -0.04 3.06 2.84 2k78A1 TYR 39 HB3 -0.01 0.03 -0.31 -0.04 2.98 2.66 2k78A1 TYR 39 HD2 -0.04 -0.17 -0.44 -0.04 7.15 6.46 2k78A1 TYR 39 HE2 -0.04 0.00 -0.02 -0.04 6.85 6.74 2k78A1 LYS 40 H 0.17 0.21 -0.35 -0.55 8.42 7.89 2k78A1 LYS 40 HA 0.11 -0.04 0.52 -0.75 4.32 4.16 2k78A1 LYS 40 HB2 0.08 0.20 0.18 -0.04 1.87 2.29 2k78A1 LYS 40 HB3 0.08 0.06 0.01 -0.04 1.79 1.91 2k78A1 LYS 40 HG2 0.05 -0.22 0.13 -0.04 1.46 1.39 2k78A1 LYS 40 HG3 0.04 0.09 0.05 -0.04 1.46 1.60 2k78A1 LYS 40 HD2 0.04 0.04 0.00 -0.04 1.69 1.74 2k78A1 LYS 40 HD3 0.09 0.27 -0.12 -0.04 1.68 1.88 2k78A1 LYS 40 HE2 0.10 -0.18 0.24 -0.04 2.99 3.10 2k78A1 LYS 40 HE3 0.03 -0.02 0.08 -0.04 2.99 3.04 2k78A1 TYR 41 H 0.25 0.12 0.27 -0.55 8.29 8.39 2k78A1 TYR 41 HA 0.05 0.02 0.35 -0.75 4.56 4.22 2k78A1 TYR 41 HB2 0.06 0.09 0.15 -0.04 3.06 3.32 2k78A1 TYR 41 HB3 0.05 0.05 -0.05 -0.04 2.98 2.99 2k78A1 TYR 41 HD2 0.06 -0.06 -0.12 -0.04 7.15 6.99 2k78A1 TYR 41 HE2 0.07 0.03 -0.13 -0.04 6.85 6.77 2k78A1 ASN 42 H -0.28 0.12 0.15 -0.55 8.53 7.98 2k78A1 ASN 42 HA -0.09 0.00 0.34 -0.75 4.76 4.26 2k78A1 ASN 42 HB2 0.05 -0.10 -0.62 -0.04 2.88 2.17 2k78A1 ASN 42 HB3 0.02 0.08 0.15 -0.04 2.79 3.01 2k78A1 ASN 42 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.93 2k78A1 ASN 42 HD22 0.00 0.01 0.01 -0.04 7.74 7.72 2k78A1 THR 43 H 0.00 0.29 -0.51 -0.55 8.28 7.51 2k78A1 THR 43 HA -0.02 0.19 0.76 -0.75 4.39 4.57 2k78A1 THR 43 HB 0.02 0.02 0.08 -0.04 4.32 4.39 2k78A1 THR 43 HG23 0.04 0.05 -0.46 -0.04 1.22 0.81 2k78A1 ASN 44 H -0.00 0.13 0.12 -0.55 8.53 8.24 2k78A1 ASN 44 HA -0.19 0.20 0.77 -0.75 4.76 4.79 2k78A1 ASN 44 HB2 -0.07 -0.00 0.01 -0.04 2.88 2.78 2k78A1 ASN 44 HB3 -0.18 0.02 0.13 -0.04 2.79 2.71 2k78A1 ASN 44 HD21 -0.07 -0.00 -0.07 -0.04 7.03 6.85 2k78A1 ASN 44 HD22 -0.07 0.01 -0.11 -0.04 7.74 7.53 2k78A1 ASP 45 H 0.10 0.09 0.03 -0.55 8.40 8.06 2k78A1 ASP 45 HA 0.37 0.22 0.92 -0.75 4.63 5.38 2k78A1 ASP 45 HB2 0.06 -0.07 0.11 -0.04 2.71 2.77 2k78A1 ASP 45 HB3 0.08 0.12 0.01 -0.04 2.70 2.87 2k78A1 THR 46 H 0.08 0.28 0.16 -0.55 8.28 8.25 2k78A1 THR 46 HA -0.00 -0.26 0.38 -0.75 4.39 3.76 2k78A1 THR 46 HB -0.13 0.05 -0.00 -0.04 4.32 4.19 2k78A1 THR 46 HG23 -0.21 -0.10 -0.30 -0.04 1.22 0.57 2k78A1 SER 47 H 0.02 -0.15 0.23 -0.55 8.46 8.02 2k78A1 SER 47 HA -0.00 0.29 0.89 -0.75 4.49 4.91 2k78A1 SER 47 HB2 0.03 -0.00 0.07 -0.04 3.95 4.01 2k78A1 SER 47 HB3 0.01 -0.01 -0.01 -0.04 3.93 3.89 2k78A1 ILE 48 H 0.04 -0.21 0.11 -0.55 8.25 7.64 2k78A1 ILE 48 HA 0.08 0.34 0.86 -0.75 4.18 4.70 2k78A1 ILE 48 HB 0.04 -0.16 0.14 -0.04 1.89 1.88 2k78A1 ILE 48 HG12 -0.00 0.12 -0.03 -0.04 1.49 1.53 2k78A1 ILE 48 HG13 0.01 -0.06 -0.63 -0.04 1.21 0.48 2k78A1 ILE 48 HG23 0.06 0.03 -0.11 -0.04 0.93 0.87 2k78A1 ILE 48 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.77 2k78A1 ALA 49 H 0.11 0.13 0.11 -0.55 8.40 8.20 2k78A1 ALA 49 HA 0.24 0.15 0.27 -0.75 4.34 4.25 2k78A1 ALA 49 HB3 0.26 0.02 -0.02 -0.04 1.41 1.63 2k78A1 ASN 50 H 0.05 -0.15 -0.76 -0.55 8.53 7.13 2k78A1 ASN 50 HA 0.04 0.10 0.32 -0.75 4.76 4.46 2k78A1 ASN 50 HB2 -0.12 0.03 0.01 -0.04 2.88 2.76 2k78A1 ASN 50 HB3 -0.05 -0.21 -0.22 -0.04 2.79 2.27 2k78A1 ASN 50 HD21 -0.06 -0.07 -0.40 -0.04 7.03 6.45 2k78A1 ASN 50 HD22 -0.08 0.03 -0.25 -0.04 7.74 7.40 2k78A1 ASP 51 H -0.12 0.73 -0.47 -0.55 8.40 8.00 2k78A1 ASP 51 HA -0.33 0.13 0.60 -0.75 4.63 4.28 2k78A1 ASP 51 HB2 -0.62 0.18 0.06 -0.04 2.71 2.29 2k78A1 ASP 51 HB3 -0.93 -0.02 0.11 -0.04 2.70 1.82 2k78A1 TYR 52 H -0.20 0.35 -0.42 -0.55 8.29 7.47 2k78A1 TYR 52 HA -0.15 0.15 0.71 -0.75 4.56 4.51 2k78A1 TYR 52 HB2 -0.72 -0.00 0.02 -0.04 3.06 2.32 2k78A1 TYR 52 HB3 -0.25 0.05 0.19 -0.04 2.98 2.93 2k78A1 TYR 52 HD2 -0.03 -0.03 -0.09 -0.04 7.15 6.97 2k78A1 TYR 52 HE2 0.16 -0.05 -0.17 -0.04 6.85 6.75 2k78A1 PHE 53 H -0.02 0.18 -0.12 -0.55 8.34 7.82 2k78A1 PHE 53 HA 0.14 0.24 0.94 -0.75 4.62 5.19 2k78A1 PHE 53 HB2 -0.01 -0.05 0.11 -0.04 3.15 3.16 2k78A1 PHE 53 HB3 0.10 0.04 0.01 -0.04 3.06 3.17 2k78A1 PHE 53 HD2 0.09 0.12 -0.02 -0.04 7.28 7.42 2k78A1 PHE 53 HE2 0.11 -0.09 -0.08 -0.04 7.38 7.27 2k78A1 PHE 53 HZ 0.14 -0.03 -0.09 -0.04 7.32 7.29 2k78A1 ASN 54 H 0.23 0.12 0.00 -0.55 8.53 8.34 2k78A1 ASN 54 HA 0.10 0.07 0.43 -0.75 4.76 4.61 2k78A1 ASN 54 HB2 0.14 -0.04 0.02 -0.04 2.88 2.97 2k78A1 ASN 54 HB3 0.10 0.05 0.08 -0.04 2.79 2.98 2k78A1 ASN 54 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 2k78A1 ASN 54 HD22 0.02 0.00 -0.06 -0.04 7.74 7.66 2k78A1 LYS 55 H 0.12 0.19 0.22 -0.55 8.42 8.39 2k78A1 LYS 55 HA 0.39 0.10 0.59 -0.75 4.32 4.65 2k78A1 LYS 55 HB2 0.17 -0.04 0.11 -0.04 1.87 2.07 2k78A1 LYS 55 HB3 0.15 0.13 -0.08 -0.04 1.79 1.95 2k78A1 LYS 55 HG2 0.08 -0.04 0.14 -0.04 1.46 1.59 2k78A1 LYS 55 HG3 0.04 -0.02 -0.01 -0.04 1.46 1.44 2k78A1 LYS 55 HD2 0.04 0.19 -0.24 -0.04 1.69 1.63 2k78A1 LYS 55 HD3 0.03 -0.04 0.05 -0.04 1.68 1.68 2k78A1 LYS 55 HE2 -0.05 0.03 0.05 -0.04 2.99 2.97 2k78A1 LYS 55 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.91 2k78A1 PRO 56 HA 0.35 0.07 0.43 -0.51 4.44 4.79 2k78A1 PRO 56 HB2 0.13 0.37 0.02 -0.04 2.28 2.76 2k78A1 PRO 56 HB3 0.15 -0.06 0.09 -0.04 2.02 2.16 2k78A1 PRO 56 HG2 0.08 0.01 -0.06 -0.04 2.03 2.02 2k78A1 PRO 56 HG3 0.08 0.01 0.02 -0.04 2.03 2.10 2k78A1 PRO 56 HD2 0.08 0.06 0.22 -0.04 3.68 3.99 2k78A1 PRO 56 HD3 0.08 0.08 0.26 -0.04 3.65 4.03 2k78A1 ALA 57 H 0.01 0.28 0.23 -0.55 8.40 8.37 2k78A1 ALA 57 HA -0.15 0.17 0.81 -0.75 4.34 4.41 2k78A1 ALA 57 HB3 -1.07 0.03 0.04 -0.04 1.41 0.36 2k78A1 LYS 58 H -0.06 0.38 0.25 -0.55 8.42 8.44 2k78A1 LYS 58 HA 0.07 0.24 1.09 -0.75 4.32 4.97 2k78A1 LYS 58 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 2k78A1 LYS 58 HB3 -0.01 -0.08 0.13 -0.04 1.79 1.79 2k78A1 LYS 58 HG2 -0.01 -0.02 -0.07 -0.04 1.46 1.32 2k78A1 LYS 58 HG3 0.04 0.03 -0.29 -0.04 1.46 1.20 2k78A1 LYS 58 HD2 0.02 0.01 -0.13 -0.04 1.69 1.55 2k78A1 LYS 58 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 2k78A1 LYS 58 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 2k78A1 LYS 58 HE3 -0.01 -0.00 -0.09 -0.04 2.99 2.84 2k78A1 TYR 59 H 0.34 0.36 0.40 -0.55 8.29 8.84 2k78A1 TYR 59 HA -0.07 0.15 0.89 -0.75 4.56 4.78 2k78A1 TYR 59 HB2 -0.12 0.09 0.10 -0.04 3.06 3.09 2k78A1 TYR 59 HB3 -0.06 -0.05 0.07 -0.04 2.98 2.90 2k78A1 TYR 59 HD2 -0.04 0.13 -0.13 -0.04 7.15 7.07 2k78A1 TYR 59 HE2 -0.01 -0.03 -0.27 -0.04 6.85 6.49 2k78A1 ILE 60 H -0.08 0.48 0.23 -0.55 8.25 8.33 2k78A1 ILE 60 HA -0.57 0.23 0.72 -0.75 4.18 3.81 2k78A1 ILE 60 HB -0.16 0.06 -0.03 -0.04 1.89 1.72 2k78A1 ILE 60 HG12 0.16 -0.18 -0.32 -0.04 1.49 1.11 2k78A1 ILE 60 HG13 -0.06 0.34 0.21 -0.04 1.21 1.66 2k78A1 ILE 60 HG23 0.05 -0.05 -0.20 -0.04 0.93 0.68 2k78A1 ILE 60 HD13 -0.04 -0.02 -0.07 -0.04 0.88 0.71 2k78A1 LYS 61 H -0.15 0.74 0.41 -0.55 8.42 8.87 2k78A1 LYS 61 HA -0.08 0.19 1.15 -0.75 4.32 4.83 2k78A1 LYS 61 HB2 -0.01 -0.12 0.08 -0.04 1.87 1.79 2k78A1 LYS 61 HB3 -0.02 0.04 0.24 -0.04 1.79 2.00 2k78A1 LYS 61 HG2 0.06 0.11 -0.26 -0.04 1.46 1.32 2k78A1 LYS 61 HG3 -0.07 -0.09 -0.43 -0.04 1.46 0.83 2k78A1 LYS 61 HD2 0.08 -0.01 -0.04 -0.04 1.69 1.68 2k78A1 LYS 61 HD3 0.29 0.01 -0.13 -0.04 1.68 1.81 2k78A1 LYS 61 HE2 0.15 -0.03 -0.12 -0.04 2.99 2.95 2k78A1 LYS 61 HE3 0.08 -0.04 -0.00 -0.04 2.99 2.99 2k78A1 LYS 62 H -0.02 0.48 0.12 -0.55 8.42 8.45 2k78A1 LYS 62 HA 0.02 0.13 0.61 -0.75 4.32 4.32 2k78A1 LYS 62 HB2 0.12 -0.06 -0.20 -0.04 1.87 1.69 2k78A1 LYS 62 HB3 0.06 0.04 0.09 -0.04 1.79 1.93 2k78A1 LYS 62 HG2 0.04 0.17 0.12 -0.04 1.46 1.76 2k78A1 LYS 62 HG3 0.17 -0.05 -0.38 -0.04 1.46 1.16 2k78A1 LYS 62 HD2 0.06 -0.03 -0.09 -0.04 1.69 1.59 2k78A1 LYS 62 HD3 0.04 -0.01 -0.03 -0.04 1.68 1.63 2k78A1 LYS 62 HE2 0.00 0.05 -0.06 -0.04 2.99 2.94 2k78A1 LYS 62 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.86 2k78A1 ASN 63 H 0.00 0.10 0.03 -0.55 8.53 8.11 2k78A1 ASN 63 HA -0.00 -0.02 0.40 -0.75 4.76 4.38 2k78A1 ASN 63 HB2 0.01 0.22 -0.05 -0.04 2.88 3.01 2k78A1 ASN 63 HB3 0.00 0.01 0.11 -0.04 2.79 2.87 2k78A1 ASN 63 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 2k78A1 ASN 63 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2k78A1 GLY 64 H -0.01 0.04 0.09 -0.55 8.43 8.00 2k78A1 GLY 64 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2k78A1 GLY 64 HA3 -0.01 0.22 0.76 -0.51 4.01 4.47 2k78A1 LYS 65 H -0.05 -0.06 -0.08 -0.55 8.42 7.68 2k78A1 LYS 65 HA -0.16 0.12 0.50 -0.75 4.32 4.02 2k78A1 LYS 65 HB2 -0.15 -0.01 -0.11 -0.04 1.87 1.55 2k78A1 LYS 65 HB3 -0.05 0.16 -0.01 -0.04 1.79 1.85 2k78A1 LYS 65 HG2 -0.01 0.11 -0.93 -0.04 1.46 0.59 2k78A1 LYS 65 HG3 -0.00 -0.40 -0.36 -0.04 1.46 0.65 2k78A1 LYS 65 HD2 0.06 0.17 -0.03 -0.04 1.69 1.84 2k78A1 LYS 65 HD3 0.17 -0.08 -0.15 -0.04 1.68 1.57 2k78A1 LYS 65 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 2k78A1 LYS 65 HE3 0.04 0.03 -0.06 -0.04 2.99 2.96 2k78A1 LEU 66 H -0.62 0.28 0.20 -0.55 8.37 7.69 2k78A1 LEU 66 HA -0.38 0.09 0.70 -0.75 4.35 4.01 2k78A1 LEU 66 HB2 -0.08 0.18 0.15 -0.04 1.64 1.86 2k78A1 LEU 66 HB3 -0.12 -0.04 -0.23 -0.04 1.64 1.21 2k78A1 LEU 66 HG -0.21 0.16 -0.19 -0.04 1.64 1.36 2k78A1 LEU 66 HD13 -0.03 -0.02 -0.23 -0.04 0.93 0.60 2k78A1 LEU 66 HD23 -0.15 -0.06 -0.09 -0.04 0.89 0.55 2k78A1 TYR 67 H -0.01 0.56 0.32 -0.55 8.29 8.61 2k78A1 TYR 67 HA -0.04 0.18 1.02 -0.75 4.56 4.97 2k78A1 TYR 67 HB2 -0.04 -0.04 0.02 -0.04 3.06 2.96 2k78A1 TYR 67 HB3 0.00 0.06 -0.05 -0.04 2.98 2.95 2k78A1 TYR 67 HD2 -0.03 0.03 -0.18 -0.04 7.15 6.93 2k78A1 TYR 67 HE2 -0.02 0.03 -0.21 -0.04 6.85 6.60 2k78A1 VAL 68 H 0.17 0.12 0.29 -0.55 8.24 8.27 2k78A1 VAL 68 HA 0.02 0.16 0.75 -0.75 4.13 4.31 2k78A1 VAL 68 HB -0.17 -0.03 -0.45 -0.04 2.12 1.43 2k78A1 VAL 68 HG13 0.26 -0.00 -0.32 -0.04 0.97 0.86 2k78A1 VAL 68 HG23 -0.18 0.05 -0.05 -0.04 0.95 0.73 2k78A1 GLN 69 H 0.01 0.82 0.37 -0.55 8.47 9.13 2k78A1 GLN 69 HA 0.01 0.28 0.89 -0.75 4.36 4.78 2k78A1 GLN 69 HB2 -0.01 -0.03 -0.03 -0.04 2.15 2.04 2k78A1 GLN 69 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 2k78A1 GLN 69 HG2 -0.01 -0.03 0.35 -0.04 2.40 2.67 2k78A1 GLN 69 HG3 0.01 0.00 -0.17 -0.04 2.39 2.19 2k78A1 GLN 69 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.90 2k78A1 GLN 69 HE22 -0.02 0.02 -0.05 -0.04 7.69 7.59 2k78A1 ILE 70 H 0.08 0.53 0.37 -0.55 8.25 8.69 2k78A1 ILE 70 HA 0.07 0.15 0.88 -0.75 4.18 4.53 2k78A1 ILE 70 HB 0.39 0.03 -0.02 -0.04 1.89 2.25 2k78A1 ILE 70 HG12 0.07 0.02 -0.09 -0.04 1.49 1.45 2k78A1 ILE 70 HG13 0.23 0.02 0.06 -0.04 1.21 1.48 2k78A1 ILE 70 HG23 0.33 -0.02 -0.20 -0.04 0.93 1.00 2k78A1 ILE 70 HD13 0.35 -0.01 -0.15 -0.04 0.88 1.03 2k78A1 THR 71 H 0.20 0.18 0.15 -0.55 8.28 8.26 2k78A1 THR 71 HA 0.13 0.16 0.75 -0.75 4.39 4.66 2k78A1 THR 71 HB 0.17 0.03 0.12 -0.04 4.32 4.60 2k78A1 THR 71 HG23 0.17 -0.01 -0.19 -0.04 1.22 1.15 2k78A1 VAL 72 H 0.14 0.89 0.41 -0.55 8.24 9.13 2k78A1 VAL 72 HA 0.28 0.18 0.81 -0.75 4.13 4.64 2k78A1 VAL 72 HB 0.10 -0.31 0.15 -0.04 2.12 2.03 2k78A1 VAL 72 HG13 0.14 0.03 -0.24 -0.04 0.97 0.87 2k78A1 VAL 72 HG23 0.20 0.01 -0.49 -0.04 0.95 0.62 2k78A1 ASN 73 H 0.06 0.37 0.23 -0.55 8.53 8.64 2k78A1 ASN 73 HA 0.07 0.14 0.83 -0.75 4.76 5.05 2k78A1 ASN 73 HB2 0.04 -0.03 -0.07 -0.04 2.88 2.78 2k78A1 ASN 73 HB3 0.08 -0.01 0.27 -0.04 2.79 3.09 2k78A1 ASN 73 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.96 2k78A1 ASN 73 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 2k78A1 HIS 74 H 0.10 0.43 0.24 -0.55 8.41 8.63 2k78A1 HIS 74 HA -0.38 -0.02 0.45 -0.75 4.63 3.93 2k78A1 HIS 74 HB2 -0.20 0.18 -0.44 -0.04 3.26 2.76 2k78A1 HIS 74 HB3 -0.80 -0.13 0.10 -0.04 3.20 2.33 2k78A1 HIS 74 HD2 -1.92 -0.02 -0.01 -0.04 6.97 4.97 2k78A1 HIS 74 HE1 -0.19 0.03 0.03 -0.04 7.75 7.59 2k78A1 SER 75 H -0.33 0.11 0.04 -0.55 8.46 7.73 2k78A1 SER 75 HA 0.04 0.21 0.40 -0.75 4.49 4.38 2k78A1 SER 75 HB2 -0.08 -0.06 -0.05 -0.04 3.95 3.72 2k78A1 SER 75 HB3 -0.16 -0.04 0.02 -0.04 3.93 3.71 2k78A1 HIS 76 H -0.52 0.00 -0.08 -0.55 8.41 7.27 2k78A1 HIS 76 HA 0.07 0.07 0.29 -0.75 4.63 4.31 2k78A1 HIS 76 HB2 -0.19 -0.03 -0.02 -0.04 3.26 2.98 2k78A1 HIS 76 HB3 0.11 0.03 0.05 -0.04 3.20 3.34 2k78A1 HIS 76 HD2 -0.03 0.04 -0.05 -0.04 6.97 6.89 2k78A1 HIS 76 HE1 -0.13 0.04 0.03 -0.04 7.75 7.65 2k78A1 TRP 77 H 0.21 0.03 -0.89 -0.55 7.97 6.77 2k78A1 TRP 77 HA 0.16 0.09 0.61 -0.75 4.62 4.72 2k78A1 TRP 77 HB2 0.07 0.21 0.13 -0.04 3.23 3.60 2k78A1 TRP 77 HB3 -0.03 -0.05 -0.04 -0.04 3.23 3.07 2k78A1 TRP 77 HD1 0.18 0.13 -0.71 -0.04 7.22 6.78 2k78A1 TRP 77 HE1 0.19 -0.02 -0.11 -0.04 10.20 10.21 2k78A1 TRP 77 HE3 0.08 0.07 -0.04 -0.04 7.59 7.65 2k78A1 TRP 77 HZ2 0.14 -0.02 -0.05 -0.04 7.44 7.47 2k78A1 TRP 77 HZ3 0.11 0.04 -0.03 -0.04 7.13 7.20 2k78A1 TRP 77 HH2 0.04 -0.00 -0.03 -0.04 7.19 7.16 2k78A1 ILE 78 H 0.26 0.35 0.11 -0.55 8.25 8.43 2k78A1 ILE 78 HA 0.20 0.01 0.76 -0.75 4.18 4.40 2k78A1 ILE 78 HB 0.10 0.01 0.11 -0.04 1.89 2.06 2k78A1 ILE 78 HG12 0.20 -0.07 -0.17 -0.04 1.49 1.41 2k78A1 ILE 78 HG13 0.19 0.05 0.12 -0.04 1.21 1.53 2k78A1 ILE 78 HG23 0.13 0.00 0.04 -0.04 0.93 1.07 2k78A1 ILE 78 HD13 0.25 -0.02 -0.05 -0.04 0.88 1.03 2k78A1 THR 79 H 0.20 0.27 0.34 -0.55 8.28 8.54 2k78A1 THR 79 HA 0.16 0.17 0.56 -0.75 4.39 4.52 2k78A1 THR 79 HB 0.22 -0.11 -0.12 -0.04 4.32 4.27 2k78A1 THR 79 HG23 0.13 0.01 -0.34 -0.04 1.22 0.98 2k78A1 GLY 80 H 0.16 0.35 0.14 -0.55 8.43 8.54 2k78A1 GLY 80 HA2 0.14 0.07 0.29 -0.51 4.01 3.99 2k78A1 GLY 80 HA3 0.11 0.04 0.37 -0.51 4.01 4.02 2k78A1 MET 81 H 0.18 0.22 0.21 -0.55 8.47 8.53 2k78A1 MET 81 HA 0.21 0.11 0.88 -0.75 4.52 4.97 2k78A1 MET 81 HB2 0.46 -0.06 -0.12 -0.04 2.15 2.39 2k78A1 MET 81 HB3 0.41 0.02 -0.01 -0.04 2.03 2.41 2k78A1 MET 81 HG2 0.35 0.01 0.09 -0.04 2.63 3.04 2k78A1 MET 81 HG3 0.34 0.01 -0.56 -0.04 2.56 2.31 2k78A1 MET 81 HE3 0.42 -0.00 -0.24 -0.04 2.10 2.24 2k78A1 SER 82 H 0.08 0.62 0.41 -0.55 8.46 9.02 2k78A1 SER 82 HA 0.22 0.18 0.73 -0.75 4.49 4.87 2k78A1 SER 82 HB2 0.03 -0.13 -0.13 -0.04 3.95 3.68 2k78A1 SER 82 HB3 0.05 0.02 -0.18 -0.04 3.93 3.78 2k78A1 ILE 83 H 0.14 0.44 0.24 -0.55 8.25 8.53 2k78A1 ILE 83 HA -0.49 0.07 1.02 -0.75 4.18 4.02 2k78A1 ILE 83 HB -1.17 -0.01 -0.04 -0.04 1.89 0.63 2k78A1 ILE 83 HG12 -0.94 -0.03 -0.02 -0.04 1.49 0.46 2k78A1 ILE 83 HG13 -2.15 0.04 -0.09 -0.04 1.21 -1.03 2k78A1 ILE 83 HG23 -0.09 0.01 -0.24 -0.04 0.93 0.57 2k78A1 ILE 83 HD13 -0.34 0.00 -0.14 -0.04 0.88 0.35 2k78A1 GLU 84 H -0.14 0.26 0.06 -0.55 8.60 8.24 2k78A1 GLU 84 HA -0.03 0.01 0.38 -0.75 4.29 3.89 2k78A1 GLU 84 HB2 -0.10 -0.02 -0.54 -0.04 2.09 1.38 2k78A1 GLU 84 HB3 -0.12 0.07 0.22 -0.04 1.99 2.12 2k78A1 GLU 84 HG2 -0.02 -0.05 0.15 -0.04 2.34 2.38 2k78A1 GLU 84 HG3 -0.04 -0.04 0.08 -0.04 2.34 2.30 2k78A1 GLY 85 H 0.02 -0.06 -0.65 -0.55 8.43 7.19 2k78A1 GLY 85 HA2 0.04 -0.02 0.18 -0.51 4.01 3.70 2k78A1 GLY 85 HA3 0.04 0.20 0.82 -0.51 4.01 4.57 2k78A1 HIS 86 H 0.26 0.12 -0.05 -0.55 8.41 8.19 2k78A1 HIS 86 HA 0.03 0.16 0.86 -0.75 4.63 4.92 2k78A1 HIS 86 HB2 0.05 -0.03 0.10 -0.04 3.26 3.34 2k78A1 HIS 86 HB3 0.04 0.01 -0.25 -0.04 3.20 2.97 2k78A1 HIS 86 HD2 0.07 -0.06 0.01 -0.04 6.97 6.94 2k78A1 HIS 86 HE1 0.73 -0.18 0.15 -0.04 7.75 8.41 2k78A1 LYS 87 H -0.08 0.09 0.15 -0.55 8.42 8.03 2k78A1 LYS 87 HA -0.04 0.11 0.53 -0.75 4.32 4.17 2k78A1 LYS 87 HB2 -0.08 -0.03 0.17 -0.04 1.87 1.88 2k78A1 LYS 87 HB3 -0.08 0.12 0.15 -0.04 1.79 1.93 2k78A1 LYS 87 HG2 -0.03 -0.00 0.00 -0.04 1.46 1.39 2k78A1 LYS 87 HG3 -0.03 0.00 0.03 -0.04 1.46 1.42 2k78A1 LYS 87 HD2 -0.02 0.02 0.11 -0.04 1.69 1.75 2k78A1 LYS 87 HD3 -0.02 -0.02 0.00 -0.04 1.68 1.61 2k78A1 LYS 87 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 2k78A1 LYS 87 HE3 -0.03 0.00 0.03 -0.04 2.99 2.96 2k78A1 GLU 88 H -0.02 0.10 0.29 -0.55 8.60 8.42 2k78A1 GLU 88 HA -0.33 0.23 0.83 -0.75 4.29 4.27 2k78A1 GLU 88 HB2 -0.87 -0.01 0.01 -0.04 2.09 1.17 2k78A1 GLU 88 HB3 0.23 0.20 0.04 -0.04 1.99 2.42 2k78A1 GLU 88 HG2 -0.04 -0.04 -0.08 -0.04 2.34 2.14 2k78A1 GLU 88 HG3 -0.15 0.02 -0.36 -0.04 2.34 1.81 2k78A1 ASN 89 H -0.33 0.23 0.24 -0.55 8.53 8.12 2k78A1 ASN 89 HA -0.10 0.18 0.90 -0.75 4.76 4.99 2k78A1 ASN 89 HB2 -0.14 -0.13 0.17 -0.04 2.88 2.74 2k78A1 ASN 89 HB3 -0.09 0.07 -0.01 -0.04 2.79 2.72 2k78A1 ASN 89 HD21 -0.08 0.07 -0.18 -0.04 7.03 6.80 2k78A1 ASN 89 HD22 -0.05 0.03 -0.18 -0.04 7.74 7.50 2k78A1 ILE 90 H -0.06 0.19 0.13 -0.55 8.25 7.96 2k78A1 ILE 90 HA -0.04 0.09 0.52 -0.75 4.18 3.99 2k78A1 ILE 90 HB -0.02 -0.03 0.07 -0.04 1.89 1.88 2k78A1 ILE 90 HG12 -0.03 0.04 0.13 -0.04 1.49 1.58 2k78A1 ILE 90 HG13 -0.04 -0.05 0.22 -0.04 1.21 1.30 2k78A1 ILE 90 HG23 -0.02 0.02 0.05 -0.04 0.93 0.94 2k78A1 ILE 90 HD13 -0.02 0.00 0.04 -0.04 0.88 0.85 2k78A1 ILE 91 H -0.06 0.48 0.41 -0.55 8.25 8.54 2k78A1 ILE 91 HA -0.05 0.14 0.66 -0.75 4.18 4.18 2k78A1 ILE 91 HB -0.08 -0.03 0.01 -0.04 1.89 1.74 2k78A1 ILE 91 HG12 -0.05 0.03 0.02 -0.04 1.49 1.45 2k78A1 ILE 91 HG13 -0.07 -0.01 -0.03 -0.04 1.21 1.06 2k78A1 ILE 91 HG23 -0.03 -0.00 -0.25 -0.04 0.93 0.61 2k78A1 ILE 91 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.66 2k78A1 SER 92 H -0.02 0.15 0.03 -0.55 8.46 8.07 2k78A1 SER 92 HA -0.01 0.12 0.48 -0.75 4.49 4.32 2k78A1 SER 92 HB2 -0.01 -0.08 -0.11 -0.04 3.95 3.71 2k78A1 SER 92 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 2k78A1 LYS 93 H -0.01 0.22 0.04 -0.55 8.42 8.11 2k78A1 LYS 93 HA 0.00 0.07 0.85 -0.75 4.32 4.48 2k78A1 LYS 93 HB2 -0.00 -0.02 0.09 -0.04 1.87 1.90 2k78A1 LYS 93 HB3 -0.00 0.01 0.18 -0.04 1.79 1.94 2k78A1 LYS 93 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.27 2k78A1 LYS 93 HG3 0.01 0.01 -0.02 -0.04 1.46 1.42 2k78A1 LYS 93 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.57 2k78A1 LYS 93 HD3 0.02 0.06 -0.06 -0.04 1.68 1.66 2k78A1 LYS 93 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2k78A1 LYS 93 HE3 0.00 -0.02 0.02 -0.04 2.99 2.95 2k78A1 ASN 94 H -0.01 0.78 0.25 -0.55 8.53 9.01 2k78A1 ASN 94 HA -0.01 0.09 0.77 -0.75 4.76 4.85 2k78A1 ASN 94 HB2 -0.01 0.18 0.14 -0.04 2.88 3.15 2k78A1 ASN 94 HB3 -0.02 -0.14 0.21 -0.04 2.79 2.80 2k78A1 ASN 94 HD21 -0.02 -0.25 -0.02 -0.04 7.03 6.70 2k78A1 ASN 94 HD22 -0.01 0.10 0.03 -0.04 7.74 7.81 2k78A1 THR 95 H -0.02 0.29 0.16 -0.55 8.28 8.16 2k78A1 THR 95 HA -0.05 0.09 0.50 -0.75 4.39 4.17 2k78A1 THR 95 HB -0.00 0.06 -0.02 -0.04 4.32 4.32 2k78A1 THR 95 HG23 0.01 0.01 -0.01 -0.04 1.22 1.19 2k78A1 ALA 96 H -0.02 0.06 -0.01 -0.55 8.40 7.89 2k78A1 ALA 96 HA -0.02 0.12 0.42 -0.75 4.34 4.10 2k78A1 ALA 96 HB3 -0.02 0.02 0.08 -0.04 1.41 1.45 2k78A1 LYS 97 H -0.03 -0.00 -0.29 -0.55 8.42 7.54 2k78A1 LYS 97 HA -0.04 0.19 0.62 -0.75 4.32 4.34 2k78A1 LYS 97 HB2 -0.02 -0.04 0.01 -0.04 1.87 1.77 2k78A1 LYS 97 HB3 -0.02 0.05 0.07 -0.04 1.79 1.86 2k78A1 LYS 97 HG2 -0.01 0.06 -0.03 -0.04 1.46 1.43 2k78A1 LYS 97 HG3 -0.02 -0.10 -0.20 -0.04 1.46 1.10 2k78A1 LYS 97 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2k78A1 LYS 97 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2k78A1 LYS 97 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2k78A1 LYS 97 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2k78A1 ASP 98 H -0.09 0.12 -0.73 -0.55 8.40 7.15 2k78A1 ASP 98 HA -0.21 -0.05 0.38 -0.75 4.63 3.99 2k78A1 ASP 98 HB2 -0.19 0.09 -0.60 -0.04 2.71 1.97 2k78A1 ASP 98 HB3 -0.33 -0.12 0.35 -0.04 2.70 2.55 2k78A1 GLU 99 H -0.05 0.57 0.01 -0.55 8.60 8.58 2k78A1 GLU 99 HA 0.00 0.35 0.92 -0.75 4.29 4.81 2k78A1 GLU 99 HB2 -0.01 -0.13 -0.10 -0.04 2.09 1.81 2k78A1 GLU 99 HB3 0.02 -0.03 -0.00 -0.04 1.99 1.94 2k78A1 GLU 99 HG2 0.02 0.15 0.22 -0.04 2.34 2.69 2k78A1 GLU 99 HG3 0.00 0.15 -0.18 -0.04 2.34 2.28 2k78A1 ARG 100 H 0.04 0.39 0.24 -0.55 8.46 8.57 2k78A1 ARG 100 HA 0.01 0.23 1.17 -0.75 4.34 5.00 2k78A1 ARG 100 HB2 0.02 -0.06 -0.01 -0.04 1.90 1.80 2k78A1 ARG 100 HB3 0.05 0.03 0.01 -0.04 1.80 1.85 2k78A1 ARG 100 HG2 0.06 0.03 -0.36 -0.04 1.67 1.36 2k78A1 ARG 100 HG3 0.02 -0.12 0.02 -0.04 1.67 1.55 2k78A1 ARG 100 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 2k78A1 ARG 100 HD3 0.07 0.06 -0.15 -0.04 3.22 3.16 2k78A1 THR 101 H 0.02 0.14 0.17 -0.55 8.28 8.06 2k78A1 THR 101 HA 0.07 0.46 1.01 -0.75 4.39 5.17 2k78A1 THR 101 HB 0.00 -0.12 0.04 -0.04 4.32 4.20 2k78A1 THR 101 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2k78A1 SER 102 H 0.01 0.42 0.32 -0.55 8.46 8.67 2k78A1 SER 102 HA -0.15 0.32 1.00 -0.75 4.49 4.91 2k78A1 SER 102 HB2 -0.40 -0.06 0.01 -0.04 3.95 3.47 2k78A1 SER 102 HB3 -0.06 0.01 -0.31 -0.04 3.93 3.53 2k78A1 GLU 103 H -0.25 0.25 0.28 -0.55 8.60 8.34 2k78A1 GLU 103 HA -0.09 0.27 0.75 -0.75 4.29 4.46 2k78A1 GLU 103 HB2 -0.13 -0.00 0.07 -0.04 2.09 1.99 2k78A1 GLU 103 HB3 -0.14 -0.00 0.03 -0.04 1.99 1.84 2k78A1 GLU 103 HG2 -0.01 -0.07 -0.04 -0.04 2.34 2.18 2k78A1 GLU 103 HG3 -0.09 0.02 -0.10 -0.04 2.34 2.13 2k78A1 PHE 104 H 0.14 0.42 0.37 -0.55 8.34 8.72 2k78A1 PHE 104 HA 0.25 0.18 0.95 -0.75 4.62 5.25 2k78A1 PHE 104 HB2 0.16 0.08 0.06 -0.04 3.15 3.41 2k78A1 PHE 104 HB3 0.15 0.01 -0.12 -0.04 3.06 3.06 2k78A1 PHE 104 HD2 0.35 0.06 -0.03 -0.04 7.28 7.61 2k78A1 PHE 104 HE2 0.07 0.07 -0.23 -0.04 7.38 7.24 2k78A1 PHE 104 HZ 0.09 -0.06 -0.39 -0.04 7.32 6.92 2k78A1 GLU 105 H 0.26 0.21 0.14 -0.55 8.60 8.66 2k78A1 GLU 105 HA 0.19 0.17 0.88 -0.75 4.29 4.78 2k78A1 GLU 105 HB2 0.24 -0.03 0.05 -0.04 2.09 2.31 2k78A1 GLU 105 HB3 -0.04 0.02 0.11 -0.04 1.99 2.04 2k78A1 GLU 105 HG2 0.00 0.12 0.07 -0.04 2.34 2.49 2k78A1 GLU 105 HG3 0.31 -0.02 -0.03 -0.04 2.34 2.56 2k78A1 VAL 106 H -0.10 0.44 0.26 -0.55 8.24 8.30 2k78A1 VAL 106 HA -0.03 0.08 0.68 -0.75 4.13 4.11 2k78A1 VAL 106 HB 0.10 -0.02 -0.37 -0.04 2.12 1.79 2k78A1 VAL 106 HG13 -0.19 0.02 -0.19 -0.04 0.97 0.56 2k78A1 VAL 106 HG23 0.14 0.02 -0.17 -0.04 0.95 0.91 2k78A1 SER 107 H -0.01 0.09 0.08 -0.55 8.46 8.07 2k78A1 SER 107 HA -0.05 -0.02 0.43 -0.75 4.49 4.09 2k78A1 SER 107 HB2 -0.01 -0.01 0.16 -0.04 3.95 4.05 2k78A1 SER 107 HB3 0.01 -0.00 0.14 -0.04 3.93 4.03 2k78A1 LYS 108 H -0.07 0.06 0.20 -0.55 8.42 8.05 2k78A1 LYS 108 HA -0.05 -0.02 0.21 -0.75 4.32 3.71 2k78A1 LYS 108 HB2 -0.01 -0.04 -0.56 -0.04 1.87 1.22 2k78A1 LYS 108 HB3 0.00 -0.06 0.00 -0.04 1.79 1.69 2k78A1 LYS 108 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.31 2k78A1 LYS 108 HG3 -0.01 0.28 0.01 -0.04 1.46 1.70 2k78A1 LYS 108 HD2 -0.01 -0.07 -0.32 -0.04 1.69 1.25 2k78A1 LYS 108 HD3 -0.02 -0.10 -0.08 -0.04 1.68 1.44 2k78A1 LYS 108 HE2 0.00 -0.03 -0.14 -0.04 2.99 2.79 2k78A1 LYS 108 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 2k78A1 LEU 109 H -0.01 0.14 -0.15 -0.55 8.37 7.80 2k78A1 LEU 109 HA 0.10 0.15 0.49 -0.75 4.35 4.34 2k78A1 LEU 109 HB2 -0.06 -0.07 0.00 -0.04 1.64 1.48 2k78A1 LEU 109 HB3 -0.36 0.13 -0.20 -0.04 1.64 1.17 2k78A1 LEU 109 HG -0.06 -0.11 -0.41 -0.04 1.64 1.02 2k78A1 LEU 109 HD13 -0.08 0.02 -0.14 -0.04 0.93 0.68 2k78A1 LEU 109 HD23 -0.04 0.02 -0.12 -0.04 0.89 0.72 2k78A1 ASN 110 H 0.10 0.20 -0.20 -0.55 8.53 8.08 2k78A1 ASN 110 HA 0.08 0.13 0.66 -0.75 4.76 4.88 2k78A1 ASN 110 HB2 0.02 0.20 -0.21 -0.04 2.88 2.85 2k78A1 ASN 110 HB3 0.03 -0.08 0.19 -0.04 2.79 2.89 2k78A1 ASN 110 HD21 0.03 -0.01 -0.00 -0.04 7.03 7.01 2k78A1 ASN 110 HD22 0.02 -0.04 0.02 -0.04 7.74 7.69 2k78A1 GLY 111 H 0.15 0.37 -0.01 -0.55 8.43 8.40 2k78A1 GLY 111 HA2 0.05 0.05 0.33 -0.51 4.01 3.93 2k78A1 GLY 111 HA3 0.05 0.04 0.58 -0.51 4.01 4.18 2k78A1 LYS 112 H 0.05 0.26 0.18 -0.55 8.42 8.35 2k78A1 LYS 112 HA 0.01 0.09 0.71 -0.75 4.32 4.38 2k78A1 LYS 112 HB2 0.04 0.14 0.12 -0.04 1.87 2.13 2k78A1 LYS 112 HB3 0.02 0.03 -0.26 -0.04 1.79 1.55 2k78A1 LYS 112 HG2 -0.01 0.00 -0.08 -0.04 1.46 1.33 2k78A1 LYS 112 HG3 0.02 -0.06 0.08 -0.04 1.46 1.46 2k78A1 LYS 112 HD2 0.03 0.02 -0.19 -0.04 1.69 1.51 2k78A1 LYS 112 HD3 -0.03 0.01 -0.10 -0.04 1.68 1.52 2k78A1 LYS 112 HE2 0.00 0.00 -0.06 -0.04 2.99 2.89 2k78A1 LYS 112 HE3 0.02 -0.10 -0.25 -0.04 2.99 2.62 2k78A1 ILE 113 H 0.05 0.33 0.23 -0.55 8.25 8.31 2k78A1 ILE 113 HA 0.05 0.19 0.90 -0.75 4.18 4.57 2k78A1 ILE 113 HB 0.03 -0.05 -0.02 -0.04 1.89 1.81 2k78A1 ILE 113 HG12 0.09 0.12 -0.55 -0.04 1.49 1.11 2k78A1 ILE 113 HG13 0.13 0.02 -0.15 -0.04 1.21 1.17 2k78A1 ILE 113 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 2k78A1 ILE 113 HD13 0.03 -0.00 0.07 -0.04 0.88 0.95 2k78A1 ASP 114 H 0.06 0.19 0.17 -0.55 8.40 8.26 2k78A1 ASP 114 HA 0.29 0.07 0.63 -0.75 4.63 4.86 2k78A1 ASP 114 HB2 0.08 -0.02 0.25 -0.04 2.71 2.99 2k78A1 ASP 114 HB3 0.20 0.06 0.10 -0.04 2.70 3.02 2k78A1 GLY 115 H 0.30 0.34 0.50 -0.55 8.43 9.02 2k78A1 GLY 115 HA2 -0.12 -0.05 1.01 -0.51 4.01 4.33 2k78A1 GLY 115 HA3 -0.34 0.06 0.55 -0.51 4.01 3.77 2k78A1 LYS 116 H -0.05 0.97 0.46 -0.55 8.42 9.25 2k78A1 LYS 116 HA -0.05 -0.02 0.97 -0.75 4.32 4.47 2k78A1 LYS 116 HB2 -0.00 -0.06 -0.08 -0.04 1.87 1.69 2k78A1 LYS 116 HB3 -0.01 0.12 0.05 -0.04 1.79 1.90 2k78A1 LYS 116 HG2 -0.06 0.22 -0.28 -0.04 1.46 1.29 2k78A1 LYS 116 HG3 0.00 -0.11 -0.51 -0.04 1.46 0.80 2k78A1 LYS 116 HD2 0.00 0.01 -0.12 -0.04 1.69 1.54 2k78A1 LYS 116 HD3 0.00 0.02 -0.09 -0.04 1.68 1.57 2k78A1 LYS 116 HE2 0.05 0.00 -0.09 -0.04 2.99 2.92 2k78A1 LYS 116 HE3 0.04 -0.01 -0.17 -0.04 2.99 2.81 2k78A1 ILE 117 H 0.05 0.91 0.37 -0.55 8.25 9.04 2k78A1 ILE 117 HA 0.12 -0.03 0.59 -0.75 4.18 4.11 2k78A1 ILE 117 HB 0.23 -0.00 0.11 -0.04 1.89 2.18 2k78A1 ILE 117 HG12 0.20 -0.15 -0.48 -0.04 1.49 1.02 2k78A1 ILE 117 HG13 0.19 0.29 0.11 -0.04 1.21 1.76 2k78A1 ILE 117 HG23 0.15 0.00 -0.41 -0.04 0.93 0.63 2k78A1 ILE 117 HD13 0.27 -0.04 -0.06 -0.04 0.88 1.01 2k78A1 ASP 118 H 0.12 0.23 0.01 -0.55 8.40 8.22 2k78A1 ASP 118 HA 0.10 0.17 1.10 -0.75 4.63 5.24 2k78A1 ASP 118 HB2 0.08 -0.06 -0.03 -0.04 2.71 2.66 2k78A1 ASP 118 HB3 0.14 0.10 0.05 -0.04 2.70 2.94 2k78A1 VAL 119 H -0.00 0.57 0.40 -0.55 8.24 8.65 2k78A1 VAL 119 HA 0.20 -0.06 1.00 -0.75 4.13 4.52 2k78A1 VAL 119 HB 0.07 -0.10 -0.05 -0.04 2.12 2.00 2k78A1 VAL 119 HG13 0.41 0.01 0.06 -0.04 0.97 1.40 2k78A1 VAL 119 HG23 0.31 0.03 -0.40 -0.04 0.95 0.86 2k78A1 TYR 120 H 0.30 0.48 0.12 -0.55 8.29 8.64 2k78A1 TYR 120 HA -0.01 0.27 0.91 -0.75 4.56 4.98 2k78A1 TYR 120 HB2 0.05 -0.12 -0.31 -0.04 3.06 2.63 2k78A1 TYR 120 HB3 0.07 0.04 0.08 -0.04 2.98 3.12 2k78A1 TYR 120 HD2 -0.01 0.08 0.08 -0.04 7.15 7.26 2k78A1 TYR 120 HE2 -0.05 -0.03 -0.00 -0.04 6.85 6.74 2k78A1 ILE 121 H 0.27 0.89 0.46 -0.55 8.25 9.33 2k78A1 ILE 121 HA 0.16 0.24 0.91 -0.75 4.18 4.73 2k78A1 ILE 121 HB -0.28 -0.08 -0.04 -0.04 1.89 1.45 2k78A1 ILE 121 HG12 0.33 0.40 -0.02 -0.04 1.49 2.16 2k78A1 ILE 121 HG13 0.36 -0.21 -0.54 -0.04 1.21 0.79 2k78A1 ILE 121 HG23 0.12 -0.03 -0.04 -0.04 0.93 0.94 2k78A1 ILE 121 HD13 -0.04 -0.04 -0.08 -0.04 0.88 0.68 2k78A1 ASP 122 H 0.04 0.17 0.05 -0.55 8.40 8.12 2k78A1 ASP 122 HA -0.08 0.19 0.74 -0.75 4.63 4.72 2k78A1 ASP 122 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.71 2k78A1 ASP 122 HB3 -0.01 0.08 0.02 -0.04 2.70 2.75 2k78A1 GLU 123 H -0.00 0.53 0.26 -0.55 8.60 8.84 2k78A1 GLU 123 HA 0.04 0.07 0.48 -0.75 4.29 4.14 2k78A1 GLU 123 HB2 0.10 -0.02 0.05 -0.04 2.09 2.18 2k78A1 GLU 123 HB3 0.08 0.24 -0.12 -0.04 1.99 2.14 2k78A1 GLU 123 HG2 0.15 -0.08 -0.17 -0.04 2.34 2.19 2k78A1 GLU 123 HG3 0.20 -0.01 -0.31 -0.04 2.34 2.18 2k78A1 LYS 124 H 0.06 0.18 0.10 -0.55 8.42 8.21 2k78A1 LYS 124 HA 0.08 0.16 0.13 -0.75 4.32 3.94 2k78A1 LYS 124 HB2 0.05 0.03 0.16 -0.04 1.87 2.07 2k78A1 LYS 124 HB3 0.04 -0.12 -0.13 -0.04 1.79 1.54 2k78A1 LYS 124 HG2 0.04 0.08 -0.13 -0.04 1.46 1.41 2k78A1 LYS 124 HG3 0.04 -0.07 -0.14 -0.04 1.46 1.25 2k78A1 LYS 124 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.67 2k78A1 LYS 124 HD3 0.02 0.06 -0.03 -0.04 1.68 1.69 2k78A1 LYS 124 HE2 0.03 -0.07 0.02 -0.04 2.99 2.94 2k78A1 LYS 124 HE3 0.03 0.01 0.05 -0.04 2.99 3.03 2k78A1 VAL 125 H 0.10 0.95 0.26 -0.55 8.24 9.00 2k78A1 VAL 125 HA 0.08 0.05 0.47 -0.75 4.13 3.97 2k78A1 VAL 125 HB -0.01 0.07 0.22 -0.04 2.12 2.36 2k78A1 VAL 125 HG13 -0.06 -0.00 -0.03 -0.04 0.97 0.83 2k78A1 VAL 125 HG23 0.02 0.01 0.02 -0.04 0.95 0.96 2k78A1 ASN 126 H 0.06 0.30 0.23 -0.55 8.53 8.57 2k78A1 ASN 126 HA 0.03 0.01 0.31 -0.75 4.76 4.36 2k78A1 ASN 126 HB2 0.03 -0.07 -0.29 -0.04 2.88 2.50 2k78A1 ASN 126 HB3 0.01 0.24 0.17 -0.04 2.79 3.17 2k78A1 ASN 126 HD21 0.01 0.04 0.22 -0.04 7.03 7.26 2k78A1 ASN 126 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 2k78A1 GLY 127 H 0.04 0.08 -0.32 -0.55 8.43 7.68 2k78A1 GLY 127 HA2 0.03 -0.04 0.20 -0.51 4.01 3.69 2k78A1 GLY 127 HA3 0.02 0.18 0.60 -0.51 4.01 4.29 2k78A1 LYS 128 H 0.04 -0.14 -0.62 -0.55 8.42 7.15 2k78A1 LYS 128 HA 0.03 0.22 0.71 -0.75 4.32 4.52 2k78A1 LYS 128 HB2 0.01 0.21 -0.03 -0.04 1.87 2.02 2k78A1 LYS 128 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.72 2k78A1 LYS 128 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 2k78A1 LYS 128 HG3 0.01 0.08 -0.74 -0.04 1.46 0.76 2k78A1 LYS 128 HD2 -0.01 0.00 -0.07 -0.04 1.69 1.57 2k78A1 LYS 128 HD3 -0.02 -0.00 -0.05 -0.04 1.68 1.56 2k78A1 LYS 128 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2k78A1 LYS 128 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.92 2k78A1 PRO 129 HA 0.07 -0.04 0.19 -0.51 4.44 4.16 2k78A1 PRO 129 HB2 0.05 0.04 0.08 -0.04 2.28 2.41 2k78A1 PRO 129 HB3 0.04 0.02 -0.02 -0.04 2.02 2.02 2k78A1 PRO 129 HG2 0.03 0.07 0.04 -0.04 2.03 2.13 2k78A1 PRO 129 HG3 0.03 0.01 0.00 -0.04 2.03 2.03 2k78A1 PRO 129 HD2 0.04 0.16 0.13 -0.04 3.68 3.97 2k78A1 PRO 129 HD3 0.03 0.14 -0.10 -0.04 3.65 3.68 2k78A1 PHE 130 H 0.16 0.74 0.44 -0.55 8.34 9.13 2k78A1 PHE 130 HA -0.00 0.14 0.92 -0.75 4.62 4.92 2k78A1 PHE 130 HB2 -0.05 0.03 0.07 -0.04 3.15 3.16 2k78A1 PHE 130 HB3 -0.03 0.06 0.28 -0.04 3.06 3.33 2k78A1 PHE 130 HD2 -0.10 -0.03 -0.01 -0.04 7.28 7.10 2k78A1 PHE 130 HE2 -0.30 0.00 -0.08 -0.04 7.38 6.97 2k78A1 PHE 130 HZ -1.27 -0.05 -0.12 -0.04 7.32 5.84 2k78A1 LYS 131 H 0.07 0.18 0.14 -0.55 8.42 8.26 2k78A1 LYS 131 HA -0.24 0.22 0.87 -0.75 4.32 4.42 2k78A1 LYS 131 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 2k78A1 LYS 131 HB3 -0.02 -0.01 0.00 -0.04 1.79 1.72 2k78A1 LYS 131 HG2 -0.05 0.03 0.07 -0.04 1.46 1.46 2k78A1 LYS 131 HG3 -0.04 -0.01 0.01 -0.04 1.46 1.38 2k78A1 LYS 131 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 2k78A1 LYS 131 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.60 2k78A1 LYS 131 HE2 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2k78A1 LYS 131 HE3 -0.05 0.01 -0.03 -0.04 2.99 2.88 2k78A1 TYR 132 H -0.14 0.53 0.26 -0.55 8.29 8.39 2k78A1 TYR 132 HA -0.09 0.06 0.64 -0.75 4.56 4.42 2k78A1 TYR 132 HB2 -1.03 0.03 -0.49 -0.04 3.06 1.53 2k78A1 TYR 132 HB3 -0.18 -0.08 0.05 -0.04 2.98 2.73 2k78A1 TYR 132 HD2 0.16 0.12 -0.01 -0.04 7.15 7.38 2k78A1 TYR 132 HE2 0.15 -0.00 -0.05 -0.04 6.85 6.90 2k78A1 ASP 133 H -0.44 0.13 -0.01 -0.55 8.40 7.54 2k78A1 ASP 133 HA -0.58 0.41 0.78 -0.75 4.63 4.49 2k78A1 ASP 133 HB2 -0.86 -0.00 0.18 -0.04 2.71 1.98 2k78A1 ASP 133 HB3 -0.81 0.13 0.11 -0.04 2.70 2.08 2k78A1 HIS 134 H -0.47 0.32 0.28 -0.55 8.41 7.99 2k78A1 HIS 134 HA -0.69 0.18 0.69 -0.75 4.63 4.07 2k78A1 HIS 134 HB2 -0.83 -0.08 -0.11 -0.04 3.26 2.21 2k78A1 HIS 134 HB3 -1.01 -0.04 0.06 -0.04 3.20 2.17 2k78A1 HIS 134 HD2 -0.41 -0.04 0.15 -0.04 6.97 6.63 2k78A1 HIS 134 HE1 -0.09 -0.01 -0.00 -0.04 7.75 7.60 2k78A1 HIS 135 H -0.44 0.18 0.10 -0.55 8.41 7.71 2k78A1 HIS 135 HA -0.18 0.15 1.07 -0.75 4.63 4.92 2k78A1 HIS 135 HB2 -0.12 -0.02 0.23 -0.04 3.26 3.31 2k78A1 HIS 135 HB3 -0.08 0.04 0.07 -0.04 3.20 3.19 2k78A1 HIS 135 HD2 -0.05 0.01 -0.01 -0.04 6.97 6.87 2k78A1 HIS 135 HE1 -0.10 0.03 -0.11 -0.04 7.75 7.53 2k78A1 TYR 136 H -0.12 0.13 0.12 -0.55 8.29 7.87 2k78A1 TYR 136 HA -0.01 0.09 0.61 -0.75 4.56 4.50 2k78A1 TYR 136 HB2 0.04 0.04 0.01 -0.04 3.06 3.11 2k78A1 TYR 136 HB3 0.02 -0.04 0.16 -0.04 2.98 3.08 2k78A1 TYR 136 HD2 -0.01 0.04 -0.05 -0.04 7.15 7.09 2k78A1 TYR 136 HE2 -0.55 0.02 -0.06 -0.04 6.85 6.22 2k78A1 ASN 137 H 0.07 0.18 0.25 -0.55 8.53 8.49 2k78A1 ASN 137 HA -0.07 -0.03 0.81 -0.75 4.76 4.72 2k78A1 ASN 137 HB2 -0.89 0.15 0.19 -0.04 2.88 2.29 2k78A1 ASN 137 HB3 -0.19 0.06 0.04 -0.04 2.79 2.66 2k78A1 ASN 137 HD21 -0.03 0.08 -0.09 -0.04 7.03 6.95 2k78A1 ASN 137 HD22 0.06 -0.00 -0.01 -0.04 7.74 7.74 2k78A1 ILE 138 H -0.22 0.45 0.12 -0.55 8.25 8.06 2k78A1 ILE 138 HA 0.06 0.01 0.74 -0.75 4.18 4.23 2k78A1 ILE 138 HB -0.11 0.04 -0.05 -0.04 1.89 1.73 2k78A1 ILE 138 HG12 0.04 -0.10 -0.56 -0.04 1.49 0.83 2k78A1 ILE 138 HG13 0.03 0.03 -0.18 -0.04 1.21 1.05 2k78A1 ILE 138 HG23 0.06 -0.04 0.02 -0.04 0.93 0.93 2k78A1 ILE 138 HD13 0.00 0.01 -0.18 -0.04 0.88 0.67 2k78A1 THR 139 H 0.23 0.52 0.23 -0.55 8.28 8.71 2k78A1 THR 139 HA 0.35 0.11 0.81 -0.75 4.39 4.91 2k78A1 THR 139 HB 0.21 -0.10 0.07 -0.04 4.32 4.46 2k78A1 THR 139 HG23 0.09 0.04 -0.15 -0.04 1.22 1.16 2k78A1 TYR 140 H 0.34 0.47 0.42 -0.55 8.29 8.97 2k78A1 TYR 140 HA -0.20 0.16 0.76 -0.75 4.56 4.52 2k78A1 TYR 140 HB2 -0.18 0.00 0.24 -0.04 3.06 3.07 2k78A1 TYR 140 HB3 -0.57 0.02 0.02 -0.04 2.98 2.41 2k78A1 TYR 140 HD2 -0.16 0.04 0.05 -0.04 7.15 7.03 2k78A1 TYR 140 HE2 -0.19 -0.00 -0.11 -0.04 6.85 6.51 2k78A1 LYS 141 H -0.29 0.47 0.30 -0.55 8.42 8.34 2k78A1 LYS 141 HA -0.04 0.30 1.10 -0.75 4.32 4.93 2k78A1 LYS 141 HB2 0.03 -0.01 -0.40 -0.04 1.87 1.44 2k78A1 LYS 141 HB3 0.02 -0.14 0.06 -0.04 1.79 1.69 2k78A1 LYS 141 HG2 0.06 0.33 0.09 -0.04 1.46 1.89 2k78A1 LYS 141 HG3 0.18 -0.08 -0.21 -0.04 1.46 1.32 2k78A1 LYS 141 HD2 0.13 -0.03 -0.12 -0.04 1.69 1.63 2k78A1 LYS 141 HD3 0.25 -0.08 -0.13 -0.04 1.68 1.68 2k78A1 LYS 141 HE2 0.08 0.06 -0.17 -0.04 2.99 2.92 2k78A1 LYS 141 HE3 0.05 -0.00 -0.07 -0.04 2.99 2.92 2k78A1 PHE 142 H 0.03 0.12 -0.06 -0.55 8.34 7.88 2k78A1 PHE 142 HA 0.19 0.14 0.75 -0.75 4.62 4.94 2k78A1 PHE 142 HB2 0.08 -0.14 -0.15 -0.04 3.15 2.89 2k78A1 PHE 142 HB3 0.07 0.10 -0.13 -0.04 3.06 3.07 2k78A1 PHE 142 HD2 0.15 0.05 -0.13 -0.04 7.28 7.31 2k78A1 PHE 142 HE2 0.11 0.00 -0.19 -0.04 7.38 7.26 2k78A1 PHE 142 HZ 0.15 -0.00 -0.18 -0.04 7.32 7.24 2k78A1 ASN 143 H 0.27 0.49 0.23 -0.55 8.53 8.97 2k78A1 ASN 143 HA 0.09 0.06 0.86 -0.75 4.76 5.01 2k78A1 ASN 143 HB2 0.11 -0.07 0.07 -0.04 2.88 2.94 2k78A1 ASN 143 HB3 0.06 -0.04 0.04 -0.04 2.79 2.81 2k78A1 ASN 143 HD21 0.13 -0.12 -0.81 -0.04 7.03 6.19 2k78A1 ASN 143 HD22 0.07 0.01 -0.33 -0.04 7.74 7.44 2k78A1 GLY 144 H 0.02 0.31 0.28 -0.55 8.43 8.49 2k78A1 GLY 144 HA2 -0.09 0.04 0.64 -0.51 4.01 4.09 2k78A1 GLY 144 HA3 -0.17 -0.03 0.40 -0.51 4.01 3.70 2k78A1 PRO 145 HA -0.03 0.06 0.31 -0.51 4.44 4.28 2k78A1 PRO 145 HB2 -0.02 -0.04 -0.04 -0.04 2.28 2.14 2k78A1 PRO 145 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 2k78A1 PRO 145 HG2 -0.05 0.03 -0.09 -0.04 2.03 1.88 2k78A1 PRO 145 HG3 -0.05 0.04 -0.01 -0.04 2.03 1.97 2k78A1 PRO 145 HD2 -0.26 0.14 0.13 -0.04 3.68 3.65 2k78A1 PRO 145 HD3 -0.22 0.14 0.13 -0.04 3.65 3.66 2k78A1 THR 146 H -0.01 -0.06 0.03 -0.55 8.28 7.69 2k78A1 THR 146 HA -0.00 0.18 0.64 -0.75 4.39 4.45 2k78A1 THR 146 HB 0.00 0.01 -0.03 -0.04 4.32 4.26 2k78A1 THR 146 HG23 0.00 0.07 -0.06 -0.04 1.22 1.19 2k78A1 ASP 147 H -0.00 -0.01 0.10 -0.55 8.40 7.94 2k78A1 ASP 147 HA -0.00 0.32 0.87 -0.75 4.63 5.06 2k78A1 ASP 147 HB2 -0.00 0.14 -0.06 -0.04 2.71 2.74 2k78A1 ASP 147 HB3 -0.00 -0.14 0.19 -0.04 2.70 2.71 2k78A1 VAL 148 H 0.00 0.08 0.15 -0.55 8.24 7.92 2k78A1 VAL 148 HA 0.00 -0.01 0.38 -0.75 4.13 3.75 2k78A1 VAL 148 HB 0.01 0.31 0.06 -0.04 2.12 2.46 2k78A1 VAL 148 HG13 0.01 0.01 0.08 -0.04 0.97 1.03 2k78A1 VAL 148 HG23 0.00 -0.06 -0.13 -0.04 0.95 0.73 2k78A1 ALA 149 H 0.00 -0.10 -0.04 -0.55 8.40 7.71 2k78A1 ALA 149 HA 0.00 0.23 0.53 -0.75 4.34 4.34 2k78A1 ALA 149 HB3 -0.00 0.07 -0.17 -0.04 1.41 1.26 2k78A1 GLY 150 H 0.00 0.15 0.02 -0.55 8.43 8.05 2k78A1 GLY 150 HA2 0.00 0.04 0.20 -0.51 4.01 3.74 2k78A1 GLY 150 HA3 0.00 0.19 0.31 -0.51 4.01 4.00