============================================================================= 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 0.840 119.890 3.672 1.910 -99.200 -91.000 TYR 15 0.840 122.729 13.693 -0.688 -99.200 -91.000 TYR 17 0.840 132.987 10.648 1.122 -99.200 -91.000 TYR 28 0.840 125.977 0.463 -4.100 -99.200 -91.000 PHE 29 1.000 120.602 3.704 -2.760 -99.200 -91.000 TYR 35 0.840 113.479 -0.214 10.569 -99.200 -91.000 TYR 43 0.840 122.041 -4.117 15.350 -99.200 -91.000 HIS 50 0.900 123.290 -5.094 -11.754 -99.200 -91.000 HIS 52 0.900 132.381 -7.643 -13.685 -99.200 -91.000 TRP 53 1.040 128.571 -2.541 -13.275 -99.200 -91.000 TRP6 53 1.020 127.132 -0.760 -13.983 -99.200 -91.000 HIS 62 0.900 131.171 -0.239 10.106 -99.200 -91.000 PHE 80 1.000 127.819 -1.348 5.722 -99.200 -91.000 TYR 96 0.840 139.068 -5.925 -9.090 -99.200 -91.000 PHE 106 1.000 135.066 0.748 -17.188 -99.200 -91.000 TYR 108 0.840 135.549 2.124 -11.876 -99.200 -91.000 HIS 110 0.900 142.529 3.747 -7.684 -99.200 -91.000 HIS 111 0.900 140.991 4.998 -2.460 -99.200 -91.000 TYR 112 0.840 137.369 6.021 -6.849 -99.200 -91.000 TYR 116 0.840 126.555 4.217 2.797 -99.200 -91.000 PHE 118 1.000 122.559 5.266 7.457 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k78A15 SER 25 H -0.00 0.11 0.05 -0.55 8.46 8.07 2k78A15 SER 25 HA 0.00 -0.04 0.14 -0.75 4.49 3.84 2k78A15 SER 25 HB2 -0.00 -0.01 0.04 -0.04 3.95 3.94 2k78A15 SER 25 HB3 0.00 0.04 0.13 -0.04 3.93 4.06 2k78A15 ALA 26 H 0.00 0.06 0.05 -0.55 8.40 7.97 2k78A15 ALA 26 HA 0.01 -0.05 0.41 -0.75 4.34 3.95 2k78A15 ALA 26 HB3 0.01 0.01 -0.09 -0.04 1.41 1.29 2k78A15 ASN 27 H 0.01 0.09 0.09 -0.55 8.53 8.18 2k78A15 ASN 27 HA 0.01 0.01 0.27 -0.75 4.76 4.30 2k78A15 ASN 27 HB2 0.01 -0.08 -0.50 -0.04 2.88 2.26 2k78A15 ASN 27 HB3 0.01 0.15 0.22 -0.04 2.79 3.14 2k78A15 ASN 27 HD21 0.03 0.00 0.15 -0.04 7.03 7.17 2k78A15 ASN 27 HD22 0.03 -0.03 0.06 -0.04 7.74 7.76 2k78A15 ALA 28 H 0.01 -0.07 -0.48 -0.55 8.40 7.31 2k78A15 ALA 28 HA 0.00 0.10 0.27 -0.75 4.34 3.96 2k78A15 ALA 28 HB3 -0.00 0.02 -0.00 -0.04 1.41 1.38 2k78A15 ALA 29 H 0.00 0.22 0.17 -0.55 8.40 8.24 2k78A15 ALA 29 HA -0.02 0.11 0.51 -0.75 4.34 4.19 2k78A15 ALA 29 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.35 2k78A15 ASP 30 H 0.01 0.18 0.20 -0.55 8.40 8.25 2k78A15 ASP 30 HA 0.02 0.15 0.50 -0.75 4.63 4.55 2k78A15 ASP 30 HB2 -0.01 0.21 0.00 -0.04 2.71 2.86 2k78A15 ASP 30 HB3 0.02 -0.02 -0.23 -0.04 2.70 2.43 2k78A15 SER 31 H -0.11 0.08 -0.36 -0.55 8.46 7.53 2k78A15 SER 31 HA -0.51 0.26 0.82 -0.75 4.49 4.31 2k78A15 SER 31 HB2 -0.17 0.01 0.06 -0.04 3.95 3.81 2k78A15 SER 31 HB3 -0.12 0.16 -0.47 -0.04 3.93 3.46 2k78A15 GLY 32 H -0.63 0.63 0.30 -0.55 8.43 8.19 2k78A15 GLY 32 HA2 -0.06 0.04 0.36 -0.51 4.01 3.84 2k78A15 GLY 32 HA3 0.03 0.05 0.39 -0.51 4.01 3.97 2k78A15 THR 33 H 0.12 0.14 0.15 -0.55 8.28 8.13 2k78A15 THR 33 HA 0.15 0.25 0.89 -0.75 4.39 4.92 2k78A15 THR 33 HB 0.11 0.02 0.07 -0.04 4.32 4.48 2k78A15 THR 33 HG23 0.08 0.04 -0.14 -0.04 1.22 1.15 2k78A15 LEU 34 H 0.28 0.26 0.32 -0.55 8.37 8.68 2k78A15 LEU 34 HA 0.08 0.09 0.75 -0.75 4.35 4.52 2k78A15 LEU 34 HB2 0.11 -0.08 0.02 -0.04 1.64 1.65 2k78A15 LEU 34 HB3 0.15 -0.04 -0.03 -0.04 1.64 1.68 2k78A15 LEU 34 HG -0.01 0.04 0.26 -0.04 1.64 1.88 2k78A15 LEU 34 HD13 -0.52 -0.04 -0.01 -0.04 0.93 0.32 2k78A15 LEU 34 HD23 0.08 0.09 -0.19 -0.04 0.89 0.83 2k78A15 ASN 35 H 0.09 0.23 0.32 -0.55 8.53 8.62 2k78A15 ASN 35 HA 0.18 0.02 0.69 -0.75 4.76 4.90 2k78A15 ASN 35 HB2 0.08 -0.02 0.17 -0.04 2.88 3.08 2k78A15 ASN 35 HB3 0.09 0.19 0.30 -0.04 2.79 3.32 2k78A15 ASN 35 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 2k78A15 ASN 35 HD22 0.06 -0.01 -0.01 -0.04 7.74 7.74 2k78A15 TYR 36 H 0.21 0.22 0.34 -0.55 8.29 8.51 2k78A15 TYR 36 HA 0.07 0.12 0.61 -0.75 4.56 4.60 2k78A15 TYR 36 HB2 0.22 0.04 0.26 -0.04 3.06 3.55 2k78A15 TYR 36 HB3 0.20 -0.03 -0.61 -0.04 2.98 2.50 2k78A15 TYR 36 HD2 0.06 -0.06 -0.01 -0.04 7.15 7.10 2k78A15 TYR 36 HE2 0.09 0.01 -0.19 -0.04 6.85 6.72 2k78A15 GLU 37 H -0.15 0.69 0.40 -0.55 8.60 8.99 2k78A15 GLU 37 HA -0.81 0.15 0.67 -0.75 4.29 3.54 2k78A15 GLU 37 HB2 -0.18 -0.02 -0.33 -0.04 2.09 1.52 2k78A15 GLU 37 HB3 -0.34 0.05 0.02 -0.04 1.99 1.68 2k78A15 GLU 37 HG2 -0.24 -0.03 0.17 -0.04 2.34 2.20 2k78A15 GLU 37 HG3 0.03 0.07 0.24 -0.04 2.34 2.64 2k78A15 VAL 38 H -0.42 0.17 0.20 -0.55 8.24 7.64 2k78A15 VAL 38 HA -0.31 0.28 0.91 -0.75 4.13 4.26 2k78A15 VAL 38 HB -0.27 -0.11 -0.01 -0.04 2.12 1.69 2k78A15 VAL 38 HG13 -0.68 0.03 -0.18 -0.04 0.97 0.10 2k78A15 VAL 38 HG23 -0.35 -0.01 -0.20 -0.04 0.95 0.35 2k78A15 TYR 39 H -0.06 0.48 0.27 -0.55 8.29 8.43 2k78A15 TYR 39 HA -0.02 0.02 0.56 -0.75 4.56 4.37 2k78A15 TYR 39 HB2 -0.03 0.01 -0.18 -0.04 3.06 2.83 2k78A15 TYR 39 HB3 -0.01 0.09 -0.29 -0.04 2.98 2.72 2k78A15 TYR 39 HD2 -0.03 -0.18 -0.37 -0.04 7.15 6.52 2k78A15 TYR 39 HE2 -0.02 -0.02 0.02 -0.04 6.85 6.78 2k78A15 LYS 40 H 0.18 0.22 -0.37 -0.55 8.42 7.90 2k78A15 LYS 40 HA 0.07 -0.04 0.52 -0.75 4.32 4.12 2k78A15 LYS 40 HB2 0.07 0.15 0.20 -0.04 1.87 2.24 2k78A15 LYS 40 HB3 0.06 0.05 0.04 -0.04 1.79 1.89 2k78A15 LYS 40 HG2 0.01 -0.21 0.12 -0.04 1.46 1.34 2k78A15 LYS 40 HG3 0.01 0.08 0.05 -0.04 1.46 1.56 2k78A15 LYS 40 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 2k78A15 LYS 40 HD3 0.06 0.30 -0.20 -0.04 1.68 1.80 2k78A15 LYS 40 HE2 0.02 -0.18 0.24 -0.04 2.99 3.03 2k78A15 LYS 40 HE3 -0.06 -0.01 0.08 -0.04 2.99 2.96 2k78A15 TYR 41 H 0.21 0.12 0.29 -0.55 8.29 8.35 2k78A15 TYR 41 HA 0.01 0.02 0.37 -0.75 4.56 4.20 2k78A15 TYR 41 HB2 0.00 0.09 0.20 -0.04 3.06 3.31 2k78A15 TYR 41 HB3 0.01 0.06 -0.03 -0.04 2.98 2.98 2k78A15 TYR 41 HD2 0.02 -0.03 -0.05 -0.04 7.15 7.05 2k78A15 TYR 41 HE2 0.03 0.03 -0.29 -0.04 6.85 6.59 2k78A15 ASN 42 H -0.21 0.12 0.16 -0.55 8.53 8.05 2k78A15 ASN 42 HA -0.07 0.00 0.35 -0.75 4.76 4.28 2k78A15 ASN 42 HB2 0.04 -0.10 -0.63 -0.04 2.88 2.16 2k78A15 ASN 42 HB3 0.01 0.07 0.16 -0.04 2.79 2.99 2k78A15 ASN 42 HD21 -0.03 0.02 0.20 -0.04 7.03 7.19 2k78A15 ASN 42 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.74 2k78A15 THR 43 H -0.01 0.30 -0.51 -0.55 8.28 7.50 2k78A15 THR 43 HA -0.03 0.19 0.76 -0.75 4.39 4.55 2k78A15 THR 43 HB 0.00 0.02 0.09 -0.04 4.32 4.38 2k78A15 THR 43 HG23 0.02 0.05 -0.45 -0.04 1.22 0.80 2k78A15 ASN 44 H -0.03 0.14 0.13 -0.55 8.53 8.22 2k78A15 ASN 44 HA -0.28 0.20 0.78 -0.75 4.76 4.70 2k78A15 ASN 44 HB2 -0.12 0.01 0.01 -0.04 2.88 2.75 2k78A15 ASN 44 HB3 -0.25 0.02 0.12 -0.04 2.79 2.63 2k78A15 ASN 44 HD21 -0.06 0.00 -0.07 -0.04 7.03 6.86 2k78A15 ASN 44 HD22 -0.07 0.06 -0.15 -0.04 7.74 7.54 2k78A15 ASP 45 H 0.07 0.10 0.04 -0.55 8.40 8.06 2k78A15 ASP 45 HA 0.42 0.22 0.92 -0.75 4.63 5.42 2k78A15 ASP 45 HB2 0.06 0.06 -0.12 -0.04 2.71 2.66 2k78A15 ASP 45 HB3 0.06 -0.05 0.10 -0.04 2.70 2.77 2k78A15 THR 46 H 0.13 0.28 0.17 -0.55 8.28 8.31 2k78A15 THR 46 HA 0.03 -0.24 0.35 -0.75 4.39 3.78 2k78A15 THR 46 HB -0.04 0.03 -0.03 -0.04 4.32 4.25 2k78A15 THR 46 HG23 -0.13 -0.09 -0.30 -0.04 1.22 0.66 2k78A15 SER 47 H 0.03 -0.15 0.23 -0.55 8.46 8.02 2k78A15 SER 47 HA 0.01 0.29 0.90 -0.75 4.49 4.94 2k78A15 SER 47 HB2 0.02 0.04 0.04 -0.04 3.95 4.02 2k78A15 SER 47 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 2k78A15 ILE 48 H 0.02 -0.22 0.10 -0.55 8.25 7.60 2k78A15 ILE 48 HA 0.01 0.34 0.84 -0.75 4.18 4.61 2k78A15 ILE 48 HB -0.03 -0.16 0.14 -0.04 1.89 1.81 2k78A15 ILE 48 HG12 -0.08 0.06 -0.05 -0.04 1.49 1.38 2k78A15 ILE 48 HG13 -0.04 0.34 -0.30 -0.04 1.21 1.18 2k78A15 ILE 48 HG23 -0.04 0.02 -0.12 -0.04 0.93 0.76 2k78A15 ILE 48 HD13 -0.06 -0.02 -0.09 -0.04 0.88 0.67 2k78A15 ALA 49 H 0.02 0.15 0.11 -0.55 8.40 8.13 2k78A15 ALA 49 HA 0.21 0.15 0.28 -0.75 4.34 4.22 2k78A15 ALA 49 HB3 0.03 0.02 -0.01 -0.04 1.41 1.40 2k78A15 ASN 50 H 0.09 -0.17 -0.76 -0.55 8.53 7.14 2k78A15 ASN 50 HA 0.33 0.01 0.28 -0.75 4.76 4.62 2k78A15 ASN 50 HB2 0.02 0.06 -0.02 -0.04 2.88 2.91 2k78A15 ASN 50 HB3 0.03 -0.27 -0.18 -0.04 2.79 2.33 2k78A15 ASN 50 HD21 -0.02 -0.01 -0.16 -0.04 7.03 6.80 2k78A15 ASN 50 HD22 -0.01 0.04 -0.19 -0.04 7.74 7.53 2k78A15 ASP 51 H 0.12 0.49 -0.42 -0.55 8.40 8.04 2k78A15 ASP 51 HA -0.12 0.18 0.71 -0.75 4.63 4.65 2k78A15 ASP 51 HB2 0.10 0.06 0.01 -0.04 2.71 2.84 2k78A15 ASP 51 HB3 0.05 -0.00 0.11 -0.04 2.70 2.83 2k78A15 TYR 52 H 0.31 0.72 -0.25 -0.55 8.29 8.52 2k78A15 TYR 52 HA 0.16 0.15 0.73 -0.75 4.56 4.84 2k78A15 TYR 52 HB2 0.23 -0.01 0.03 -0.04 3.06 3.26 2k78A15 TYR 52 HB3 0.19 -0.06 0.15 -0.04 2.98 3.22 2k78A15 TYR 52 HD2 0.24 0.07 0.01 -0.04 7.15 7.43 2k78A15 TYR 52 HE2 0.20 -0.03 -0.13 -0.04 6.85 6.85 2k78A15 PHE 53 H -0.12 0.19 -0.11 -0.55 8.34 7.75 2k78A15 PHE 53 HA -0.51 0.35 1.01 -0.75 4.62 4.72 2k78A15 PHE 53 HB2 -0.07 0.00 -0.06 -0.04 3.15 2.98 2k78A15 PHE 53 HB3 -0.55 -0.09 -0.14 -0.04 3.06 2.24 2k78A15 PHE 53 HD2 0.11 0.09 -0.25 -0.04 7.28 7.19 2k78A15 PHE 53 HE2 -0.26 -0.07 0.04 -0.04 7.38 7.05 2k78A15 PHE 53 HZ -0.34 -0.02 0.15 -0.04 7.32 7.07 2k78A15 ASN 54 H -0.10 0.33 0.12 -0.55 8.53 8.33 2k78A15 ASN 54 HA -0.25 0.03 0.51 -0.75 4.76 4.29 2k78A15 ASN 54 HB2 -0.11 -0.02 0.06 -0.04 2.88 2.77 2k78A15 ASN 54 HB3 -0.02 -0.03 0.15 -0.04 2.79 2.84 2k78A15 ASN 54 HD21 -0.06 -0.04 -0.02 -0.04 7.03 6.87 2k78A15 ASN 54 HD22 -0.05 -0.01 -0.02 -0.04 7.74 7.62 2k78A15 LYS 55 H -0.26 0.11 0.25 -0.55 8.42 7.98 2k78A15 LYS 55 HA 0.34 0.06 0.55 -0.75 4.32 4.50 2k78A15 LYS 55 HB2 0.23 -0.03 0.19 -0.04 1.87 2.22 2k78A15 LYS 55 HB3 -0.11 0.06 0.16 -0.04 1.79 1.86 2k78A15 LYS 55 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.35 2k78A15 LYS 55 HG3 0.04 -0.01 -0.20 -0.04 1.46 1.25 2k78A15 LYS 55 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 2k78A15 LYS 55 HD3 -0.16 0.04 0.10 -0.04 1.68 1.62 2k78A15 LYS 55 HE2 -0.08 -0.00 0.03 -0.04 2.99 2.90 2k78A15 LYS 55 HE3 -0.04 0.00 -0.01 -0.04 2.99 2.91 2k78A15 PRO 56 HA 0.30 0.02 0.44 -0.51 4.44 4.69 2k78A15 PRO 56 HB2 0.21 0.34 0.05 -0.04 2.28 2.84 2k78A15 PRO 56 HB3 0.16 -0.08 0.11 -0.04 2.02 2.17 2k78A15 PRO 56 HG2 0.12 0.01 -0.04 -0.04 2.03 2.08 2k78A15 PRO 56 HG3 0.10 -0.01 0.02 -0.04 2.03 2.10 2k78A15 PRO 56 HD2 0.07 0.07 0.19 -0.04 3.68 3.97 2k78A15 PRO 56 HD3 0.06 0.07 0.26 -0.04 3.65 4.00 2k78A15 ALA 57 H 0.43 0.29 0.25 -0.55 8.40 8.82 2k78A15 ALA 57 HA 0.17 0.20 0.87 -0.75 4.34 4.83 2k78A15 ALA 57 HB3 -0.18 -0.00 0.09 -0.04 1.41 1.28 2k78A15 LYS 58 H 0.04 0.34 0.27 -0.55 8.42 8.52 2k78A15 LYS 58 HA 0.07 0.20 1.00 -0.75 4.32 4.83 2k78A15 LYS 58 HB2 0.01 -0.02 0.13 -0.04 1.87 1.95 2k78A15 LYS 58 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 2k78A15 LYS 58 HG2 -0.03 -0.02 -0.10 -0.04 1.46 1.28 2k78A15 LYS 58 HG3 -0.01 0.03 -0.20 -0.04 1.46 1.24 2k78A15 LYS 58 HD2 0.03 -0.00 -0.15 -0.04 1.69 1.52 2k78A15 LYS 58 HD3 0.05 0.00 -0.26 -0.04 1.68 1.43 2k78A15 LYS 58 HE2 0.00 -0.04 -0.08 -0.04 2.99 2.83 2k78A15 LYS 58 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.85 2k78A15 TYR 59 H 0.19 0.59 0.46 -0.55 8.29 8.98 2k78A15 TYR 59 HA -0.03 0.15 0.91 -0.75 4.56 4.84 2k78A15 TYR 59 HB2 -0.04 0.06 0.07 -0.04 3.06 3.11 2k78A15 TYR 59 HB3 -0.01 -0.07 0.05 -0.04 2.98 2.92 2k78A15 TYR 59 HD2 0.01 0.02 -0.28 -0.04 7.15 6.86 2k78A15 TYR 59 HE2 0.01 -0.03 -0.28 -0.04 6.85 6.52 2k78A15 ILE 60 H 0.12 0.56 0.18 -0.55 8.25 8.56 2k78A15 ILE 60 HA -0.29 0.17 0.72 -0.75 4.18 4.02 2k78A15 ILE 60 HB -0.12 0.05 -0.06 -0.04 1.89 1.72 2k78A15 ILE 60 HG12 0.20 -0.16 -0.26 -0.04 1.49 1.23 2k78A15 ILE 60 HG13 0.00 0.36 -0.02 -0.04 1.21 1.52 2k78A15 ILE 60 HG23 0.06 -0.02 -0.24 -0.04 0.93 0.69 2k78A15 ILE 60 HD13 -0.08 -0.02 -0.10 -0.04 0.88 0.64 2k78A15 LYS 61 H 0.04 0.23 0.06 -0.55 8.42 8.20 2k78A15 LYS 61 HA 0.08 0.16 0.96 -0.75 4.32 4.77 2k78A15 LYS 61 HB2 0.10 -0.12 0.09 -0.04 1.87 1.90 2k78A15 LYS 61 HB3 0.01 0.21 0.17 -0.04 1.79 2.14 2k78A15 LYS 61 HG2 0.13 0.05 -0.58 -0.04 1.46 1.03 2k78A15 LYS 61 HG3 0.39 -0.05 -0.26 -0.04 1.46 1.49 2k78A15 LYS 61 HD2 0.00 0.07 -0.15 -0.04 1.69 1.57 2k78A15 LYS 61 HD3 0.07 -0.01 -0.19 -0.04 1.68 1.51 2k78A15 LYS 61 HE2 0.18 -0.03 -0.07 -0.04 2.99 3.03 2k78A15 LYS 61 HE3 0.03 0.03 -0.11 -0.04 2.99 2.90 2k78A15 LYS 62 H 0.11 0.27 0.01 -0.55 8.42 8.25 2k78A15 LYS 62 HA 0.04 0.14 0.87 -0.75 4.32 4.62 2k78A15 LYS 62 HB2 0.09 -0.02 0.02 -0.04 1.87 1.92 2k78A15 LYS 62 HB3 0.06 0.05 0.22 -0.04 1.79 2.07 2k78A15 LYS 62 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 2k78A15 LYS 62 HG3 0.02 0.01 -0.04 -0.04 1.46 1.42 2k78A15 LYS 62 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2k78A15 LYS 62 HD3 0.03 -0.00 0.04 -0.04 1.68 1.70 2k78A15 LYS 62 HE2 0.02 0.05 0.05 -0.04 2.99 3.07 2k78A15 LYS 62 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 2k78A15 ASN 63 H 0.03 0.18 -0.24 -0.55 8.53 7.96 2k78A15 ASN 63 HA 0.01 -0.02 0.38 -0.75 4.76 4.38 2k78A15 ASN 63 HB2 0.02 -0.03 -0.03 -0.04 2.88 2.80 2k78A15 ASN 63 HB3 0.02 0.22 -0.08 -0.04 2.79 2.91 2k78A15 ASN 63 HD21 0.01 -0.02 0.05 -0.04 7.03 7.02 2k78A15 ASN 63 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2k78A15 GLY 64 H -0.00 0.12 0.04 -0.55 8.43 8.05 2k78A15 GLY 64 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2k78A15 GLY 64 HA3 0.00 0.23 0.78 -0.51 4.01 4.51 2k78A15 LYS 65 H -0.01 0.06 -0.58 -0.55 8.42 7.34 2k78A15 LYS 65 HA -0.14 0.22 0.80 -0.75 4.32 4.45 2k78A15 LYS 65 HB2 0.10 0.01 -0.06 -0.04 1.87 1.88 2k78A15 LYS 65 HB3 0.05 0.10 -0.11 -0.04 1.79 1.79 2k78A15 LYS 65 HG2 0.06 -0.29 -0.20 -0.04 1.46 1.00 2k78A15 LYS 65 HG3 0.16 0.01 -0.08 -0.04 1.46 1.51 2k78A15 LYS 65 HD2 0.03 -0.12 -0.58 -0.04 1.69 0.97 2k78A15 LYS 65 HD3 0.04 0.60 -0.11 -0.04 1.68 2.16 2k78A15 LYS 65 HE2 0.08 -0.05 -0.04 -0.04 2.99 2.93 2k78A15 LYS 65 HE3 0.06 -0.03 -0.08 -0.04 2.99 2.90 2k78A15 LEU 66 H -0.67 0.30 0.18 -0.55 8.37 7.63 2k78A15 LEU 66 HA -0.19 0.20 0.93 -0.75 4.35 4.54 2k78A15 LEU 66 HB2 -0.07 -0.03 -0.09 -0.04 1.64 1.41 2k78A15 LEU 66 HB3 -0.11 -0.03 -0.37 -0.04 1.64 1.09 2k78A15 LEU 66 HG -0.12 -0.01 -0.19 -0.04 1.64 1.27 2k78A15 LEU 66 HD13 -0.24 0.01 0.04 -0.04 0.93 0.70 2k78A15 LEU 66 HD23 -0.19 0.01 -0.47 -0.04 0.89 0.21 2k78A15 TYR 67 H 0.06 0.81 0.39 -0.55 8.29 9.00 2k78A15 TYR 67 HA -0.04 0.16 0.91 -0.75 4.56 4.83 2k78A15 TYR 67 HB2 -0.04 -0.00 0.04 -0.04 3.06 3.02 2k78A15 TYR 67 HB3 -0.04 0.02 0.17 -0.04 2.98 3.09 2k78A15 TYR 67 HD2 -0.03 0.14 -0.04 -0.04 7.15 7.17 2k78A15 TYR 67 HE2 -0.02 -0.03 -0.13 -0.04 6.85 6.63 2k78A15 VAL 68 H 0.11 0.36 0.36 -0.55 8.24 8.52 2k78A15 VAL 68 HA 0.03 0.20 0.79 -0.75 4.13 4.40 2k78A15 VAL 68 HB -0.16 -0.02 -0.49 -0.04 2.12 1.42 2k78A15 VAL 68 HG13 -0.03 -0.03 -0.27 -0.04 0.97 0.60 2k78A15 VAL 68 HG23 -0.06 0.01 -0.08 -0.04 0.95 0.78 2k78A15 GLN 69 H -0.00 0.41 0.28 -0.55 8.47 8.61 2k78A15 GLN 69 HA -0.04 0.36 1.07 -0.75 4.36 4.99 2k78A15 GLN 69 HB2 -0.05 -0.04 -0.12 -0.04 2.15 1.90 2k78A15 GLN 69 HB3 -0.03 0.01 -0.23 -0.04 2.02 1.73 2k78A15 GLN 69 HG2 0.00 -0.09 0.25 -0.04 2.40 2.53 2k78A15 GLN 69 HG3 0.01 -0.02 -0.34 -0.04 2.39 2.00 2k78A15 GLN 69 HE21 -0.04 0.05 -0.12 -0.04 6.97 6.82 2k78A15 GLN 69 HE22 -0.04 0.01 -0.11 -0.04 7.69 7.51 2k78A15 ILE 70 H 0.02 0.46 0.31 -0.55 8.25 8.49 2k78A15 ILE 70 HA 0.11 0.16 0.94 -0.75 4.18 4.64 2k78A15 ILE 70 HB 0.31 -0.00 0.06 -0.04 1.89 2.22 2k78A15 ILE 70 HG12 0.48 -0.01 -0.13 -0.04 1.49 1.79 2k78A15 ILE 70 HG13 0.17 0.07 -0.04 -0.04 1.21 1.36 2k78A15 ILE 70 HG23 0.33 0.01 -0.28 -0.04 0.93 0.95 2k78A15 ILE 70 HD13 0.18 -0.00 -0.24 -0.04 0.88 0.78 2k78A15 THR 71 H 0.14 0.23 0.16 -0.55 8.28 8.26 2k78A15 THR 71 HA 0.04 0.11 0.81 -0.75 4.39 4.59 2k78A15 THR 71 HB 0.04 0.01 0.22 -0.04 4.32 4.55 2k78A15 THR 71 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.13 2k78A15 VAL 72 H 0.04 1.04 0.53 -0.55 8.24 9.30 2k78A15 VAL 72 HA -0.12 0.22 0.88 -0.75 4.13 4.36 2k78A15 VAL 72 HB 0.42 0.03 -0.05 -0.04 2.12 2.48 2k78A15 VAL 72 HG13 0.21 -0.00 -0.24 -0.04 0.97 0.89 2k78A15 VAL 72 HG23 0.12 -0.01 -0.22 -0.04 0.95 0.80 2k78A15 ASN 73 H -0.06 0.42 0.25 -0.55 8.53 8.59 2k78A15 ASN 73 HA -0.31 0.13 0.86 -0.75 4.76 4.68 2k78A15 ASN 73 HB2 -0.28 0.06 0.16 -0.04 2.88 2.78 2k78A15 ASN 73 HB3 -1.03 -0.01 0.06 -0.04 2.79 1.77 2k78A15 ASN 73 HD21 -0.17 0.05 -0.10 -0.04 7.03 6.76 2k78A15 ASN 73 HD22 -0.17 -0.05 -0.12 -0.04 7.74 7.36 2k78A15 HIS 74 H -0.31 0.44 0.16 -0.55 8.41 8.16 2k78A15 HIS 74 HA -0.03 -0.03 0.41 -0.75 4.63 4.23 2k78A15 HIS 74 HB2 -0.19 0.16 0.26 -0.04 3.26 3.45 2k78A15 HIS 74 HB3 -0.29 -0.09 0.09 -0.04 3.20 2.87 2k78A15 HIS 74 HD2 -0.49 0.05 -0.11 -0.04 6.97 6.38 2k78A15 HIS 74 HE1 -0.16 0.02 0.02 -0.04 7.75 7.59 2k78A15 SER 75 H 0.12 0.09 -0.02 -0.55 8.46 8.12 2k78A15 SER 75 HA 0.19 0.18 0.24 -0.75 4.49 4.34 2k78A15 SER 75 HB2 0.09 -0.01 -0.04 -0.04 3.95 3.94 2k78A15 SER 75 HB3 0.10 -0.08 0.05 -0.04 3.93 3.95 2k78A15 HIS 76 H 0.28 -0.06 -0.24 -0.55 8.41 7.85 2k78A15 HIS 76 HA 0.21 0.09 0.31 -0.75 4.63 4.49 2k78A15 HIS 76 HB2 0.18 -0.07 0.10 -0.04 3.26 3.43 2k78A15 HIS 76 HB3 0.41 -0.06 0.04 -0.04 3.20 3.54 2k78A15 HIS 76 HD2 0.22 0.33 0.18 -0.04 6.97 7.66 2k78A15 HIS 76 HE1 0.15 0.10 0.01 -0.04 7.75 7.97 2k78A15 TRP 77 H 0.63 0.01 -0.25 -0.55 7.97 7.82 2k78A15 TRP 77 HA 0.11 -0.07 0.26 -0.75 4.62 4.16 2k78A15 TRP 77 HB2 0.22 0.22 0.17 -0.04 3.23 3.81 2k78A15 TRP 77 HB3 0.14 -0.03 -0.01 -0.04 3.23 3.29 2k78A15 TRP 77 HD1 0.01 -0.11 -0.11 -0.04 7.22 6.98 2k78A15 TRP 77 HE1 -0.07 -0.02 -0.04 -0.04 10.20 10.03 2k78A15 TRP 77 HE3 0.10 0.03 -0.04 -0.04 7.59 7.65 2k78A15 TRP 77 HZ2 -0.11 -0.02 -0.02 -0.04 7.44 7.25 2k78A15 TRP 77 HZ3 0.01 0.01 -0.05 -0.04 7.13 7.06 2k78A15 TRP 77 HH2 -0.08 -0.01 -0.03 -0.04 7.19 7.03 2k78A15 ILE 78 H 0.45 0.37 -0.11 -0.55 8.25 8.42 2k78A15 ILE 78 HA 0.20 0.01 0.70 -0.75 4.18 4.34 2k78A15 ILE 78 HB 0.35 -0.05 0.05 -0.04 1.89 2.19 2k78A15 ILE 78 HG12 0.42 -0.07 -0.15 -0.04 1.49 1.65 2k78A15 ILE 78 HG13 0.19 -0.03 -0.29 -0.04 1.21 1.04 2k78A15 ILE 78 HG23 0.33 0.04 -0.02 -0.04 0.93 1.24 2k78A15 ILE 78 HD13 -0.35 -0.01 -0.01 -0.04 0.88 0.48 2k78A15 THR 79 H 0.21 0.27 0.33 -0.55 8.28 8.54 2k78A15 THR 79 HA 0.20 0.21 0.56 -0.75 4.39 4.61 2k78A15 THR 79 HB 0.30 -0.10 -0.14 -0.04 4.32 4.33 2k78A15 THR 79 HG23 0.17 -0.00 -0.36 -0.04 1.22 0.99 2k78A15 GLY 80 H 0.15 0.33 0.13 -0.55 8.43 8.50 2k78A15 GLY 80 HA2 0.15 0.10 0.36 -0.51 4.01 4.11 2k78A15 GLY 80 HA3 0.13 0.02 0.32 -0.51 4.01 3.97 2k78A15 MET 81 H 0.19 0.23 0.21 -0.55 8.47 8.56 2k78A15 MET 81 HA 0.18 0.12 0.88 -0.75 4.52 4.94 2k78A15 MET 81 HB2 0.54 0.02 -0.07 -0.04 2.15 2.60 2k78A15 MET 81 HB3 0.33 0.05 0.00 -0.04 2.03 2.38 2k78A15 MET 81 HG2 0.26 0.01 -0.65 -0.04 2.63 2.20 2k78A15 MET 81 HG3 0.26 -0.05 -0.06 -0.04 2.56 2.67 2k78A15 MET 81 HE3 0.12 -0.01 -0.25 -0.04 2.10 1.92 2k78A15 SER 82 H 0.15 0.41 0.42 -0.55 8.46 8.90 2k78A15 SER 82 HA 0.29 0.16 0.64 -0.75 4.49 4.83 2k78A15 SER 82 HB2 -0.00 -0.19 -0.04 -0.04 3.95 3.68 2k78A15 SER 82 HB3 0.11 0.14 0.02 -0.04 3.93 4.16 2k78A15 ILE 83 H -0.32 0.66 0.34 -0.55 8.25 8.37 2k78A15 ILE 83 HA -0.36 0.03 0.78 -0.75 4.18 3.87 2k78A15 ILE 83 HB -1.82 -0.02 -0.35 -0.04 1.89 -0.35 2k78A15 ILE 83 HG12 -0.60 -0.04 0.03 -0.04 1.49 0.84 2k78A15 ILE 83 HG13 -1.10 0.23 0.18 -0.04 1.21 0.49 2k78A15 ILE 83 HG23 -0.30 -0.01 -0.22 -0.04 0.93 0.37 2k78A15 ILE 83 HD13 -1.26 -0.01 -0.13 -0.04 0.88 -0.57 2k78A15 GLU 84 H -0.22 0.44 0.27 -0.55 8.60 8.55 2k78A15 GLU 84 HA -0.10 -0.01 0.41 -0.75 4.29 3.84 2k78A15 GLU 84 HB2 -0.33 -0.02 -0.62 -0.04 2.09 1.08 2k78A15 GLU 84 HB3 -0.13 0.04 0.21 -0.04 1.99 2.07 2k78A15 GLU 84 HG2 0.00 -0.09 0.14 -0.04 2.34 2.35 2k78A15 GLU 84 HG3 0.08 0.13 0.11 -0.04 2.34 2.62 2k78A15 GLY 85 H -0.24 -0.03 -0.58 -0.55 8.43 7.03 2k78A15 GLY 85 HA2 -0.05 -0.04 0.19 -0.51 4.01 3.60 2k78A15 GLY 85 HA3 -0.04 0.12 0.57 -0.51 4.01 4.16 2k78A15 HIS 86 H -0.46 0.28 -0.05 -0.55 8.41 7.64 2k78A15 HIS 86 HA 0.05 0.14 0.86 -0.75 4.63 4.93 2k78A15 HIS 86 HB2 0.07 -0.04 0.12 -0.04 3.26 3.38 2k78A15 HIS 86 HB3 0.05 0.06 -0.18 -0.04 3.20 3.08 2k78A15 HIS 86 HD2 0.05 -0.00 -0.02 -0.04 6.97 6.95 2k78A15 HIS 86 HE1 0.26 -0.19 0.03 -0.04 7.75 7.81 2k78A15 LYS 87 H 0.20 0.10 0.16 -0.55 8.42 8.32 2k78A15 LYS 87 HA 0.21 0.07 0.53 -0.75 4.32 4.37 2k78A15 LYS 87 HB2 0.11 -0.03 0.19 -0.04 1.87 2.09 2k78A15 LYS 87 HB3 0.11 0.15 0.14 -0.04 1.79 2.14 2k78A15 LYS 87 HG2 0.08 0.02 0.08 -0.04 1.46 1.61 2k78A15 LYS 87 HG3 0.11 0.01 0.10 -0.04 1.46 1.65 2k78A15 LYS 87 HD2 0.09 -0.06 0.02 -0.04 1.69 1.69 2k78A15 LYS 87 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2k78A15 LYS 87 HE2 0.06 0.01 -0.03 -0.04 2.99 2.99 2k78A15 LYS 87 HE3 0.06 -0.02 -0.10 -0.04 2.99 2.89 2k78A15 GLU 88 H 0.19 0.09 0.26 -0.55 8.60 8.59 2k78A15 GLU 88 HA 0.02 0.20 0.72 -0.75 4.29 4.47 2k78A15 GLU 88 HB2 -0.32 -0.06 0.01 -0.04 2.09 1.68 2k78A15 GLU 88 HB3 0.34 0.25 0.03 -0.04 1.99 2.56 2k78A15 GLU 88 HG2 0.05 -0.05 -0.04 -0.04 2.34 2.26 2k78A15 GLU 88 HG3 -0.02 -0.01 -0.28 -0.04 2.34 1.99 2k78A15 ASN 89 H -0.34 0.21 0.20 -0.55 8.53 8.05 2k78A15 ASN 89 HA -0.07 0.18 0.92 -0.75 4.76 5.04 2k78A15 ASN 89 HB2 -0.14 0.11 0.02 -0.04 2.88 2.83 2k78A15 ASN 89 HB3 -0.15 -0.16 0.12 -0.04 2.79 2.56 2k78A15 ASN 89 HD21 -0.09 0.01 -0.33 -0.04 7.03 6.59 2k78A15 ASN 89 HD22 -0.07 0.02 -0.05 -0.04 7.74 7.60 2k78A15 ILE 90 H -0.05 0.18 0.12 -0.55 8.25 7.96 2k78A15 ILE 90 HA -0.04 0.08 0.51 -0.75 4.18 3.97 2k78A15 ILE 90 HB -0.02 -0.02 0.07 -0.04 1.89 1.88 2k78A15 ILE 90 HG12 -0.02 0.04 0.13 -0.04 1.49 1.59 2k78A15 ILE 90 HG13 -0.04 -0.04 0.22 -0.04 1.21 1.30 2k78A15 ILE 90 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 2k78A15 ILE 90 HD13 -0.03 0.01 0.05 -0.04 0.88 0.87 2k78A15 ILE 91 H -0.06 0.47 0.46 -0.55 8.25 8.57 2k78A15 ILE 91 HA -0.06 0.15 0.65 -0.75 4.18 4.17 2k78A15 ILE 91 HB -0.10 -0.10 0.01 -0.04 1.89 1.67 2k78A15 ILE 91 HG12 -0.07 0.03 0.01 -0.04 1.49 1.43 2k78A15 ILE 91 HG13 -0.09 -0.01 -0.05 -0.04 1.21 1.02 2k78A15 ILE 91 HG23 -0.05 -0.00 -0.35 -0.04 0.93 0.49 2k78A15 ILE 91 HD13 -0.07 -0.00 -0.18 -0.04 0.88 0.59 2k78A15 SER 92 H -0.03 0.20 0.02 -0.55 8.46 8.11 2k78A15 SER 92 HA -0.02 0.12 0.46 -0.75 4.49 4.30 2k78A15 SER 92 HB2 -0.02 -0.09 -0.11 -0.04 3.95 3.69 2k78A15 SER 92 HB3 -0.02 -0.02 -0.01 -0.04 3.93 3.84 2k78A15 LYS 93 H -0.01 0.22 0.01 -0.55 8.42 8.08 2k78A15 LYS 93 HA 0.01 0.14 0.84 -0.75 4.32 4.55 2k78A15 LYS 93 HB2 -0.00 -0.03 0.11 -0.04 1.87 1.91 2k78A15 LYS 93 HB3 -0.00 -0.00 0.25 -0.04 1.79 2.00 2k78A15 LYS 93 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 2k78A15 LYS 93 HG3 0.02 0.01 0.04 -0.04 1.46 1.49 2k78A15 LYS 93 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 2k78A15 LYS 93 HD3 0.01 0.04 -0.00 -0.04 1.68 1.69 2k78A15 LYS 93 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2k78A15 LYS 93 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 2k78A15 ASN 94 H 0.00 0.39 -0.05 -0.55 8.53 8.32 2k78A15 ASN 94 HA -0.00 0.11 0.73 -0.75 4.76 4.84 2k78A15 ASN 94 HB2 -0.01 0.06 -0.08 -0.04 2.88 2.81 2k78A15 ASN 94 HB3 -0.01 -0.03 0.10 -0.04 2.79 2.82 2k78A15 ASN 94 HD21 -0.00 -0.21 -0.09 -0.04 7.03 6.69 2k78A15 ASN 94 HD22 -0.01 0.10 -0.01 -0.04 7.74 7.79 2k78A15 THR 95 H 0.00 0.32 0.11 -0.55 8.28 8.17 2k78A15 THR 95 HA 0.01 0.09 0.51 -0.75 4.39 4.25 2k78A15 THR 95 HB 0.00 0.05 0.01 -0.04 4.32 4.34 2k78A15 THR 95 HG23 0.01 0.02 0.01 -0.04 1.22 1.21 2k78A15 ALA 96 H -0.00 0.06 -0.09 -0.55 8.40 7.82 2k78A15 ALA 96 HA -0.00 0.11 0.42 -0.75 4.34 4.12 2k78A15 ALA 96 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2k78A15 LYS 97 H -0.00 0.03 -0.30 -0.55 8.42 7.59 2k78A15 LYS 97 HA -0.00 0.18 0.61 -0.75 4.32 4.35 2k78A15 LYS 97 HB2 -0.01 -0.09 0.01 -0.04 1.87 1.74 2k78A15 LYS 97 HB3 -0.01 0.03 -0.04 -0.04 1.79 1.73 2k78A15 LYS 97 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 2k78A15 LYS 97 HG3 -0.01 0.05 0.09 -0.04 1.46 1.55 2k78A15 LYS 97 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.48 2k78A15 LYS 97 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.60 2k78A15 LYS 97 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2k78A15 LYS 97 HE3 -0.00 0.11 -0.06 -0.04 2.99 3.00 2k78A15 ASP 98 H 0.01 0.24 -0.81 -0.55 8.40 7.29 2k78A15 ASP 98 HA 0.03 -0.03 0.39 -0.75 4.63 4.27 2k78A15 ASP 98 HB2 0.03 0.03 -0.32 -0.04 2.71 2.41 2k78A15 ASP 98 HB3 0.06 0.06 0.29 -0.04 2.70 3.07 2k78A15 GLU 99 H 0.00 0.69 0.15 -0.55 8.60 8.90 2k78A15 GLU 99 HA -0.04 0.23 0.83 -0.75 4.29 4.55 2k78A15 GLU 99 HB2 -0.02 -0.10 -0.16 -0.04 2.09 1.77 2k78A15 GLU 99 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.89 2k78A15 GLU 99 HG2 -0.08 0.02 0.15 -0.04 2.34 2.38 2k78A15 GLU 99 HG3 -0.05 0.33 -0.31 -0.04 2.34 2.26 2k78A15 ARG 100 H 0.00 0.45 0.30 -0.55 8.46 8.66 2k78A15 ARG 100 HA 0.01 0.13 0.77 -0.75 4.34 4.50 2k78A15 ARG 100 HB2 0.05 -0.02 -0.60 -0.04 1.90 1.30 2k78A15 ARG 100 HB3 0.08 0.01 -0.12 -0.04 1.80 1.73 2k78A15 ARG 100 HG2 0.03 -0.07 0.13 -0.04 1.67 1.71 2k78A15 ARG 100 HG3 0.03 -0.01 0.08 -0.04 1.67 1.74 2k78A15 ARG 100 HD2 0.06 0.02 -0.06 -0.04 3.22 3.20 2k78A15 ARG 100 HD3 0.09 0.05 -0.14 -0.04 3.22 3.17 2k78A15 THR 101 H 0.01 0.26 0.24 -0.55 8.28 8.23 2k78A15 THR 101 HA 0.04 0.44 1.05 -0.75 4.39 5.16 2k78A15 THR 101 HB -0.02 -0.08 -0.02 -0.04 4.32 4.17 2k78A15 THR 101 HG23 -0.01 -0.01 -0.28 -0.04 1.22 0.89 2k78A15 SER 102 H -0.03 0.35 0.30 -0.55 8.46 8.54 2k78A15 SER 102 HA -0.15 0.24 1.05 -0.75 4.49 4.88 2k78A15 SER 102 HB2 -0.38 -0.11 0.08 -0.04 3.95 3.50 2k78A15 SER 102 HB3 -0.09 0.03 -0.25 -0.04 3.93 3.58 2k78A15 GLU 103 H -0.24 0.27 0.27 -0.55 8.60 8.36 2k78A15 GLU 103 HA -0.15 0.34 1.01 -0.75 4.29 4.74 2k78A15 GLU 103 HB2 -0.12 -0.02 0.04 -0.04 2.09 1.95 2k78A15 GLU 103 HB3 -0.16 -0.05 0.13 -0.04 1.99 1.87 2k78A15 GLU 103 HG2 -0.02 0.13 0.16 -0.04 2.34 2.57 2k78A15 GLU 103 HG3 -0.10 -0.02 -0.03 -0.04 2.34 2.15 2k78A15 PHE 104 H 0.04 0.67 0.40 -0.55 8.34 8.90 2k78A15 PHE 104 HA 0.02 0.19 0.91 -0.75 4.62 4.99 2k78A15 PHE 104 HB2 -0.02 -0.02 -0.05 -0.04 3.15 3.01 2k78A15 PHE 104 HB3 0.07 0.03 -0.15 -0.04 3.06 2.97 2k78A15 PHE 104 HD2 0.13 0.02 -0.07 -0.04 7.28 7.32 2k78A15 PHE 104 HE2 0.14 0.09 -0.28 -0.04 7.38 7.28 2k78A15 PHE 104 HZ 0.11 -0.02 -0.52 -0.04 7.32 6.84 2k78A15 GLU 105 H 0.16 0.19 0.13 -0.55 8.60 8.53 2k78A15 GLU 105 HA 0.14 0.15 0.84 -0.75 4.29 4.67 2k78A15 GLU 105 HB2 -0.04 -0.00 0.15 -0.04 2.09 2.17 2k78A15 GLU 105 HB3 0.06 0.05 0.02 -0.04 1.99 2.08 2k78A15 GLU 105 HG2 0.24 0.05 -0.05 -0.04 2.34 2.54 2k78A15 GLU 105 HG3 0.01 -0.05 -0.12 -0.04 2.34 2.13 2k78A15 VAL 106 H -0.07 0.40 0.25 -0.55 8.24 8.26 2k78A15 VAL 106 HA 0.02 0.12 0.68 -0.75 4.13 4.19 2k78A15 VAL 106 HB -0.12 0.01 -0.42 -0.04 2.12 1.55 2k78A15 VAL 106 HG13 -0.29 -0.00 -0.22 -0.04 0.97 0.41 2k78A15 VAL 106 HG23 -0.03 -0.08 0.00 -0.04 0.95 0.80 2k78A15 SER 107 H -0.01 0.10 0.11 -0.55 8.46 8.11 2k78A15 SER 107 HA -0.05 0.11 0.46 -0.75 4.49 4.26 2k78A15 SER 107 HB2 0.00 -0.01 0.14 -0.04 3.95 4.03 2k78A15 SER 107 HB3 -0.00 -0.03 0.01 -0.04 3.93 3.86 2k78A15 LYS 108 H -0.06 0.03 -0.19 -0.55 8.42 7.64 2k78A15 LYS 108 HA -0.09 0.17 0.28 -0.75 4.32 3.92 2k78A15 LYS 108 HB2 -0.02 -0.04 -0.50 -0.04 1.87 1.26 2k78A15 LYS 108 HB3 -0.01 -0.16 -0.01 -0.04 1.79 1.57 2k78A15 LYS 108 HG2 -0.05 0.20 0.07 -0.04 1.46 1.64 2k78A15 LYS 108 HG3 -0.02 0.22 0.00 -0.04 1.46 1.62 2k78A15 LYS 108 HD2 -0.05 -0.06 -0.33 -0.04 1.69 1.22 2k78A15 LYS 108 HD3 -0.07 -0.05 -0.10 -0.04 1.68 1.43 2k78A15 LYS 108 HE2 -0.05 -0.07 -0.19 -0.04 2.99 2.65 2k78A15 LYS 108 HE3 -0.06 0.11 -0.10 -0.04 2.99 2.89 2k78A15 LEU 109 H -0.04 0.23 -0.15 -0.55 8.37 7.86 2k78A15 LEU 109 HA -0.10 0.11 0.50 -0.75 4.35 4.11 2k78A15 LEU 109 HB2 -0.03 -0.01 0.00 -0.04 1.64 1.57 2k78A15 LEU 109 HB3 -0.22 0.11 -0.19 -0.04 1.64 1.30 2k78A15 LEU 109 HG -0.10 -0.09 -0.48 -0.04 1.64 0.92 2k78A15 LEU 109 HD13 -0.10 0.00 -0.27 -0.04 0.93 0.52 2k78A15 LEU 109 HD23 -0.17 0.01 -0.15 -0.04 0.89 0.54 2k78A15 ASN 110 H 0.12 0.08 -0.22 -0.55 8.53 7.96 2k78A15 ASN 110 HA 0.11 0.23 0.65 -0.75 4.76 5.00 2k78A15 ASN 110 HB2 0.03 0.32 -0.17 -0.04 2.88 3.01 2k78A15 ASN 110 HB3 0.04 -0.13 0.14 -0.04 2.79 2.79 2k78A15 ASN 110 HD21 0.05 -0.13 0.22 -0.04 7.03 7.13 2k78A15 ASN 110 HD22 0.04 -0.07 0.05 -0.04 7.74 7.72 2k78A15 GLY 111 H 0.19 0.44 0.13 -0.55 8.43 8.64 2k78A15 GLY 111 HA2 0.07 0.08 0.35 -0.51 4.01 4.00 2k78A15 GLY 111 HA3 0.09 -0.00 0.50 -0.51 4.01 4.09 2k78A15 LYS 112 H 0.07 0.25 0.15 -0.55 8.42 8.34 2k78A15 LYS 112 HA -0.08 0.19 0.78 -0.75 4.32 4.45 2k78A15 LYS 112 HB2 0.04 0.09 -0.03 -0.04 1.87 1.94 2k78A15 LYS 112 HB3 0.02 -0.08 -0.05 -0.04 1.79 1.64 2k78A15 LYS 112 HG2 0.03 0.11 -0.05 -0.04 1.46 1.51 2k78A15 LYS 112 HG3 0.04 -0.04 -0.11 -0.04 1.46 1.31 2k78A15 LYS 112 HD2 -0.01 0.00 -0.12 -0.04 1.69 1.52 2k78A15 LYS 112 HD3 0.02 -0.04 -0.13 -0.04 1.68 1.49 2k78A15 LYS 112 HE2 0.04 -0.14 -0.49 -0.04 2.99 2.36 2k78A15 LYS 112 HE3 0.05 0.02 -0.39 -0.04 2.99 2.63 2k78A15 ILE 113 H -0.03 0.37 0.21 -0.55 8.25 8.24 2k78A15 ILE 113 HA 0.07 0.19 0.92 -0.75 4.18 4.61 2k78A15 ILE 113 HB 0.14 -0.02 -0.00 -0.04 1.89 1.97 2k78A15 ILE 113 HG12 0.16 0.21 -0.53 -0.04 1.49 1.28 2k78A15 ILE 113 HG13 0.33 -0.08 -0.35 -0.04 1.21 1.07 2k78A15 ILE 113 HG23 0.06 0.03 0.11 -0.04 0.93 1.10 2k78A15 ILE 113 HD13 0.23 0.01 -0.07 -0.04 0.88 1.01 2k78A15 ASP 114 H 0.06 0.15 0.20 -0.55 8.40 8.27 2k78A15 ASP 114 HA 0.24 0.07 0.62 -0.75 4.63 4.81 2k78A15 ASP 114 HB2 0.07 -0.02 0.17 -0.04 2.71 2.89 2k78A15 ASP 114 HB3 0.20 0.07 0.06 -0.04 2.70 2.99 2k78A15 GLY 115 H 0.22 0.35 0.40 -0.55 8.43 8.86 2k78A15 GLY 115 HA2 -0.04 -0.03 0.85 -0.51 4.01 4.27 2k78A15 GLY 115 HA3 0.20 0.13 0.46 -0.51 4.01 4.29 2k78A15 LYS 116 H 0.00 0.43 0.09 -0.55 8.42 8.38 2k78A15 LYS 116 HA -0.08 0.05 1.01 -0.75 4.32 4.54 2k78A15 LYS 116 HB2 0.01 -0.07 -0.09 -0.04 1.87 1.68 2k78A15 LYS 116 HB3 0.03 0.09 -0.00 -0.04 1.79 1.87 2k78A15 LYS 116 HG2 -0.04 0.20 -0.08 -0.04 1.46 1.50 2k78A15 LYS 116 HG3 0.01 -0.09 -0.39 -0.04 1.46 0.94 2k78A15 LYS 116 HD2 0.03 0.01 -0.10 -0.04 1.69 1.59 2k78A15 LYS 116 HD3 0.06 0.02 -0.09 -0.04 1.68 1.63 2k78A15 LYS 116 HE2 0.07 -0.01 -0.09 -0.04 2.99 2.93 2k78A15 LYS 116 HE3 0.03 -0.04 -0.13 -0.04 2.99 2.81 2k78A15 ILE 117 H 0.02 0.91 0.42 -0.55 8.25 9.05 2k78A15 ILE 117 HA 0.09 0.02 0.53 -0.75 4.18 4.07 2k78A15 ILE 117 HB 0.06 0.01 0.10 -0.04 1.89 2.02 2k78A15 ILE 117 HG12 0.04 0.26 0.03 -0.04 1.49 1.78 2k78A15 ILE 117 HG13 -0.13 -0.05 -0.03 -0.04 1.21 0.96 2k78A15 ILE 117 HG23 -0.04 -0.02 -0.36 -0.04 0.93 0.48 2k78A15 ILE 117 HD13 0.03 -0.05 -0.38 -0.04 0.88 0.45 2k78A15 ASP 118 H 0.09 0.24 0.05 -0.55 8.40 8.24 2k78A15 ASP 118 HA 0.05 0.13 1.03 -0.75 4.63 5.08 2k78A15 ASP 118 HB2 0.10 -0.06 -0.01 -0.04 2.71 2.71 2k78A15 ASP 118 HB3 0.08 0.13 0.05 -0.04 2.70 2.92 2k78A15 VAL 119 H 0.05 0.42 0.29 -0.55 8.24 8.45 2k78A15 VAL 119 HA 0.23 0.13 1.07 -0.75 4.13 4.80 2k78A15 VAL 119 HB 0.39 -0.07 -0.08 -0.04 2.12 2.32 2k78A15 VAL 119 HG13 0.28 0.02 0.02 -0.04 0.97 1.24 2k78A15 VAL 119 HG23 0.27 -0.00 -0.25 -0.04 0.95 0.93 2k78A15 TYR 120 H 0.34 0.54 0.12 -0.55 8.29 8.74 2k78A15 TYR 120 HA 0.11 0.20 0.79 -0.75 4.56 4.91 2k78A15 TYR 120 HB2 0.12 -0.13 -0.32 -0.04 3.06 2.69 2k78A15 TYR 120 HB3 0.18 0.06 0.16 -0.04 2.98 3.33 2k78A15 TYR 120 HD2 0.09 -0.00 -0.13 -0.04 7.15 7.07 2k78A15 TYR 120 HE2 0.03 -0.03 -0.02 -0.04 6.85 6.79 2k78A15 ILE 121 H 0.18 0.56 0.28 -0.55 8.25 8.72 2k78A15 ILE 121 HA -0.09 0.18 0.84 -0.75 4.18 4.35 2k78A15 ILE 121 HB 0.12 -0.09 -0.02 -0.04 1.89 1.86 2k78A15 ILE 121 HG12 -0.16 -0.10 -0.24 -0.04 1.49 0.96 2k78A15 ILE 121 HG13 0.15 0.56 -0.75 -0.04 1.21 1.12 2k78A15 ILE 121 HG23 -0.04 -0.05 -0.14 -0.04 0.93 0.66 2k78A15 ILE 121 HD13 -0.07 -0.05 -0.10 -0.04 0.88 0.63 2k78A15 ASP 122 H -0.06 0.16 0.00 -0.55 8.40 7.95 2k78A15 ASP 122 HA 0.02 0.25 0.75 -0.75 4.63 4.90 2k78A15 ASP 122 HB2 0.13 -0.00 0.11 -0.04 2.71 2.91 2k78A15 ASP 122 HB3 0.15 0.10 -0.03 -0.04 2.70 2.88 2k78A15 GLU 123 H 0.14 0.41 0.22 -0.55 8.60 8.83 2k78A15 GLU 123 HA 0.12 0.09 0.48 -0.75 4.29 4.22 2k78A15 GLU 123 HB2 0.15 -0.10 0.24 -0.04 2.09 2.34 2k78A15 GLU 123 HB3 0.22 0.17 -0.31 -0.04 1.99 2.03 2k78A15 GLU 123 HG2 0.19 -0.07 -0.19 -0.04 2.34 2.23 2k78A15 GLU 123 HG3 0.14 0.24 0.02 -0.04 2.34 2.70 2k78A15 LYS 124 H 0.11 0.11 0.17 -0.55 8.42 8.25 2k78A15 LYS 124 HA 0.09 0.23 0.58 -0.75 4.32 4.47 2k78A15 LYS 124 HB2 0.06 0.01 0.10 -0.04 1.87 2.00 2k78A15 LYS 124 HB3 0.05 -0.15 0.01 -0.04 1.79 1.66 2k78A15 LYS 124 HG2 0.06 0.05 -0.19 -0.04 1.46 1.35 2k78A15 LYS 124 HG3 0.06 0.01 -0.04 -0.04 1.46 1.45 2k78A15 LYS 124 HD2 0.04 0.05 -0.06 -0.04 1.69 1.68 2k78A15 LYS 124 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 2k78A15 LYS 124 HE2 0.03 -0.22 -0.12 -0.04 2.99 2.65 2k78A15 LYS 124 HE3 0.04 0.06 -0.25 -0.04 2.99 2.79 2k78A15 VAL 125 H 0.04 0.07 0.12 -0.55 8.24 7.92 2k78A15 VAL 125 HA -0.01 0.07 0.62 -0.75 4.13 4.06 2k78A15 VAL 125 HB -0.05 0.13 -0.00 -0.04 2.12 2.16 2k78A15 VAL 125 HG13 -0.23 -0.01 -0.08 -0.04 0.97 0.61 2k78A15 VAL 125 HG23 -0.20 0.01 -0.25 -0.04 0.95 0.47 2k78A15 ASN 126 H -0.00 0.17 0.09 -0.55 8.53 8.24 2k78A15 ASN 126 HA -0.01 0.03 0.32 -0.75 4.76 4.35 2k78A15 ASN 126 HB2 -0.04 -0.07 -0.50 -0.04 2.88 2.23 2k78A15 ASN 126 HB3 -0.02 0.16 0.22 -0.04 2.79 3.11 2k78A15 ASN 126 HD21 -0.01 0.02 0.16 -0.04 7.03 7.16 2k78A15 ASN 126 HD22 -0.01 -0.01 0.05 -0.04 7.74 7.73 2k78A15 GLY 127 H 0.01 -0.09 -0.26 -0.55 8.43 7.55 2k78A15 GLY 127 HA2 0.02 -0.03 0.24 -0.51 4.01 3.72 2k78A15 GLY 127 HA3 0.01 0.18 0.61 -0.51 4.01 4.30 2k78A15 LYS 128 H 0.03 -0.26 -0.17 -0.55 8.42 7.46 2k78A15 LYS 128 HA 0.03 0.20 0.74 -0.75 4.32 4.54 2k78A15 LYS 128 HB2 0.01 0.19 -0.13 -0.04 1.87 1.91 2k78A15 LYS 128 HB3 0.04 0.05 -0.10 -0.04 1.79 1.75 2k78A15 LYS 128 HG2 0.02 0.29 -0.01 -0.04 1.46 1.71 2k78A15 LYS 128 HG3 0.01 -0.02 -0.16 -0.04 1.46 1.25 2k78A15 LYS 128 HD2 0.03 0.04 0.03 -0.04 1.69 1.76 2k78A15 LYS 128 HD3 0.02 -0.03 0.04 -0.04 1.68 1.67 2k78A15 LYS 128 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.92 2k78A15 LYS 128 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2k78A15 PRO 129 HA 0.09 0.05 0.41 -0.51 4.44 4.47 2k78A15 PRO 129 HB2 0.05 0.02 0.02 -0.04 2.28 2.33 2k78A15 PRO 129 HB3 0.05 0.02 0.04 -0.04 2.02 2.09 2k78A15 PRO 129 HG2 0.03 0.05 0.07 -0.04 2.03 2.14 2k78A15 PRO 129 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 2k78A15 PRO 129 HD2 0.04 0.13 0.19 -0.04 3.68 4.01 2k78A15 PRO 129 HD3 0.04 0.15 0.15 -0.04 3.65 3.94 2k78A15 PHE 130 H 0.17 0.84 0.47 -0.55 8.34 9.27 2k78A15 PHE 130 HA -0.00 0.16 0.89 -0.75 4.62 4.91 2k78A15 PHE 130 HB2 -0.03 0.06 -0.18 -0.04 3.15 2.96 2k78A15 PHE 130 HB3 -0.02 -0.02 -0.05 -0.04 3.06 2.92 2k78A15 PHE 130 HD2 -0.07 -0.00 -0.12 -0.04 7.28 7.04 2k78A15 PHE 130 HE2 -0.22 -0.01 -0.11 -0.04 7.38 6.99 2k78A15 PHE 130 HZ -0.48 -0.03 -0.12 -0.04 7.32 6.65 2k78A15 LYS 131 H -0.72 0.21 0.09 -0.55 8.42 7.44 2k78A15 LYS 131 HA -0.29 0.21 0.97 -0.75 4.32 4.45 2k78A15 LYS 131 HB2 -0.12 -0.00 -0.21 -0.04 1.87 1.49 2k78A15 LYS 131 HB3 -0.19 -0.02 0.12 -0.04 1.79 1.65 2k78A15 LYS 131 HG2 -0.13 -0.03 -0.11 -0.04 1.46 1.15 2k78A15 LYS 131 HG3 -0.11 0.09 0.07 -0.04 1.46 1.47 2k78A15 LYS 131 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 2k78A15 LYS 131 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.52 2k78A15 LYS 131 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.92 2k78A15 LYS 131 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2k78A15 TYR 132 H -0.24 0.90 0.30 -0.55 8.29 8.70 2k78A15 TYR 132 HA -0.30 0.14 0.91 -0.75 4.56 4.55 2k78A15 TYR 132 HB2 -0.52 -0.02 -0.18 -0.04 3.06 2.30 2k78A15 TYR 132 HB3 -0.11 -0.15 0.08 -0.04 2.98 2.75 2k78A15 TYR 132 HD2 -0.03 0.04 -0.12 -0.04 7.15 7.00 2k78A15 TYR 132 HE2 0.06 0.00 -0.06 -0.04 6.85 6.81 2k78A15 ASP 133 H -0.51 0.13 -0.01 -0.55 8.40 7.46 2k78A15 ASP 133 HA -0.52 0.37 0.66 -0.75 4.63 4.39 2k78A15 ASP 133 HB2 -0.87 0.18 0.16 -0.04 2.71 2.14 2k78A15 ASP 133 HB3 -0.35 -0.08 -0.15 -0.04 2.70 2.07 2k78A15 HIS 134 H -0.26 0.28 0.26 -0.55 8.41 8.15 2k78A15 HIS 134 HA -0.25 0.17 0.70 -0.75 4.63 4.50 2k78A15 HIS 134 HB2 -0.43 -0.10 -0.28 -0.04 3.26 2.42 2k78A15 HIS 134 HB3 -0.74 0.06 0.05 -0.04 3.20 2.53 2k78A15 HIS 134 HD2 -0.19 0.13 0.11 -0.04 6.97 6.97 2k78A15 HIS 134 HE1 -0.05 -0.00 0.07 -0.04 7.75 7.72 2k78A15 HIS 135 H -0.47 0.19 0.22 -0.55 8.41 7.81 2k78A15 HIS 135 HA -0.19 0.15 1.04 -0.75 4.63 4.88 2k78A15 HIS 135 HB2 -0.15 0.03 0.06 -0.04 3.26 3.16 2k78A15 HIS 135 HB3 -0.29 -0.01 -0.01 -0.04 3.20 2.85 2k78A15 HIS 135 HD2 -0.33 -0.01 0.10 -0.04 6.97 6.69 2k78A15 HIS 135 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.62 2k78A15 TYR 136 H -0.00 0.55 0.39 -0.55 8.29 8.67 2k78A15 TYR 136 HA -0.24 0.11 0.69 -0.75 4.56 4.36 2k78A15 TYR 136 HB2 -0.07 0.04 -0.10 -0.04 3.06 2.89 2k78A15 TYR 136 HB3 -0.10 -0.06 0.13 -0.04 2.98 2.91 2k78A15 TYR 136 HD2 -0.13 -0.06 0.01 -0.04 7.15 6.93 2k78A15 TYR 136 HE2 -0.22 -0.03 -0.00 -0.04 6.85 6.56 2k78A15 ASN 137 H -0.03 0.23 0.27 -0.55 8.53 8.45 2k78A15 ASN 137 HA -0.16 -0.04 0.79 -0.75 4.76 4.60 2k78A15 ASN 137 HB2 -0.87 0.17 0.23 -0.04 2.88 2.37 2k78A15 ASN 137 HB3 -0.16 0.03 0.12 -0.04 2.79 2.74 2k78A15 ASN 137 HD21 0.08 0.05 -0.09 -0.04 7.03 7.02 2k78A15 ASN 137 HD22 0.17 0.02 -0.06 -0.04 7.74 7.83 2k78A15 ILE 138 H -0.42 0.39 0.09 -0.55 8.25 7.77 2k78A15 ILE 138 HA -0.15 0.03 0.73 -0.75 4.18 4.04 2k78A15 ILE 138 HB -0.17 0.03 -0.01 -0.04 1.89 1.69 2k78A15 ILE 138 HG12 -0.15 -0.06 -0.39 -0.04 1.49 0.85 2k78A15 ILE 138 HG13 -0.21 0.01 -0.15 -0.04 1.21 0.82 2k78A15 ILE 138 HG23 -0.10 -0.05 -0.07 -0.04 0.93 0.66 2k78A15 ILE 138 HD13 -0.25 0.01 -0.18 -0.04 0.88 0.42 2k78A15 THR 139 H 0.20 0.52 0.24 -0.55 8.28 8.70 2k78A15 THR 139 HA 0.28 0.11 0.80 -0.75 4.39 4.83 2k78A15 THR 139 HB 0.20 -0.06 0.09 -0.04 4.32 4.51 2k78A15 THR 139 HG23 0.10 0.03 -0.17 -0.04 1.22 1.14 2k78A15 TYR 140 H 0.18 0.55 0.37 -0.55 8.29 8.84 2k78A15 TYR 140 HA -0.15 0.14 0.72 -0.75 4.56 4.51 2k78A15 TYR 140 HB2 -0.19 0.09 0.18 -0.04 3.06 3.10 2k78A15 TYR 140 HB3 -0.71 -0.01 -0.03 -0.04 2.98 2.18 2k78A15 TYR 140 HD2 -0.02 0.03 -0.04 -0.04 7.15 7.08 2k78A15 TYR 140 HE2 0.06 0.01 -0.05 -0.04 6.85 6.82 2k78A15 LYS 141 H -0.17 0.51 0.30 -0.55 8.42 8.50 2k78A15 LYS 141 HA -0.13 0.28 1.07 -0.75 4.32 4.78 2k78A15 LYS 141 HB2 -0.11 0.01 -0.39 -0.04 1.87 1.33 2k78A15 LYS 141 HB3 -0.05 -0.17 0.05 -0.04 1.79 1.59 2k78A15 LYS 141 HG2 0.09 0.07 0.04 -0.04 1.46 1.62 2k78A15 LYS 141 HG3 0.36 -0.06 -0.20 -0.04 1.46 1.52 2k78A15 LYS 141 HD2 0.12 -0.08 -0.12 -0.04 1.69 1.56 2k78A15 LYS 141 HD3 0.07 0.17 -0.09 -0.04 1.68 1.79 2k78A15 LYS 141 HE2 0.07 -0.00 -0.13 -0.04 2.99 2.89 2k78A15 LYS 141 HE3 0.11 -0.05 -0.11 -0.04 2.99 2.90 2k78A15 PHE 142 H -0.16 0.16 -0.11 -0.55 8.34 7.69 2k78A15 PHE 142 HA 0.20 0.14 0.69 -0.75 4.62 4.89 2k78A15 PHE 142 HB2 0.06 -0.23 -0.24 -0.04 3.15 2.70 2k78A15 PHE 142 HB3 0.05 0.08 -0.16 -0.04 3.06 2.98 2k78A15 PHE 142 HD2 0.04 0.01 -0.20 -0.04 7.28 7.09 2k78A15 PHE 142 HE2 -0.06 0.00 -0.17 -0.04 7.38 7.11 2k78A15 PHE 142 HZ -0.23 0.01 -0.16 -0.04 7.32 6.90 2k78A15 ASN 143 H 0.27 0.51 0.32 -0.55 8.53 9.08 2k78A15 ASN 143 HA 0.10 0.04 1.00 -0.75 4.76 5.15 2k78A15 ASN 143 HB2 0.12 0.09 -0.07 -0.04 2.88 2.99 2k78A15 ASN 143 HB3 0.07 -0.05 0.03 -0.04 2.79 2.80 2k78A15 ASN 143 HD21 0.07 -0.02 -0.14 -0.04 7.03 6.90 2k78A15 ASN 143 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.68 2k78A15 GLY 144 H 0.04 0.21 0.25 -0.55 8.43 8.39 2k78A15 GLY 144 HA2 -0.03 0.01 0.53 -0.51 4.01 4.01 2k78A15 GLY 144 HA3 -0.09 -0.02 0.40 -0.51 4.01 3.79 2k78A15 PRO 145 HA -0.03 0.06 0.32 -0.51 4.44 4.27 2k78A15 PRO 145 HB2 -0.05 -0.05 -0.04 -0.04 2.28 2.10 2k78A15 PRO 145 HB3 -0.05 0.01 0.09 -0.04 2.02 2.02 2k78A15 PRO 145 HG2 -0.16 0.05 -0.11 -0.04 2.03 1.77 2k78A15 PRO 145 HG3 -0.17 0.06 -0.01 -0.04 2.03 1.87 2k78A15 PRO 145 HD2 -0.25 0.15 0.12 -0.04 3.68 3.65 2k78A15 PRO 145 HD3 -0.18 0.14 0.14 -0.04 3.65 3.71 2k78A15 THR 146 H -0.02 -0.10 0.06 -0.55 8.28 7.67 2k78A15 THR 146 HA -0.01 0.16 0.65 -0.75 4.39 4.44 2k78A15 THR 146 HB 0.00 0.04 -0.01 -0.04 4.32 4.31 2k78A15 THR 146 HG23 0.01 0.05 -0.11 -0.04 1.22 1.12 2k78A15 ASP 147 H -0.01 -0.06 0.16 -0.55 8.40 7.95 2k78A15 ASP 147 HA -0.01 0.33 0.88 -0.75 4.63 5.08 2k78A15 ASP 147 HB2 -0.00 -0.07 0.17 -0.04 2.71 2.77 2k78A15 ASP 147 HB3 -0.00 -0.08 0.03 -0.04 2.70 2.60 2k78A15 VAL 148 H -0.01 0.03 0.17 -0.55 8.24 7.89 2k78A15 VAL 148 HA -0.00 -0.06 0.37 -0.75 4.13 3.69 2k78A15 VAL 148 HB -0.00 0.36 0.01 -0.04 2.12 2.44 2k78A15 VAL 148 HG13 0.01 -0.01 0.08 -0.04 0.97 1.01 2k78A15 VAL 148 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.66 2k78A15 ALA 149 H 0.00 0.03 -0.08 -0.55 8.40 7.81 2k78A15 ALA 149 HA 0.00 0.26 0.47 -0.75 4.34 4.31 2k78A15 ALA 149 HB3 0.00 0.02 0.03 -0.04 1.41 1.42 2k78A15 GLY 150 H 0.00 0.01 -0.43 -0.55 8.43 7.46 2k78A15 GLY 150 HA2 0.01 0.07 0.07 -0.51 4.01 3.65 2k78A15 GLY 150 HA3 0.01 0.29 0.69 -0.51 4.01 4.49