============================================================================= 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 0.840 119.210 3.119 1.430 -99.200 -91.000 TYR 15 0.840 122.210 13.067 -1.144 -99.200 -91.000 TYR 17 0.840 132.890 11.211 1.256 -99.200 -91.000 TYR 28 0.840 126.469 2.019 -9.960 -99.200 -91.000 PHE 29 1.000 125.348 1.640 -3.447 -99.200 -91.000 TYR 35 0.840 113.531 0.076 11.030 -99.200 -91.000 TYR 43 0.840 122.799 -4.167 14.822 -99.200 -91.000 HIS 50 0.900 125.090 -6.211 -13.105 -99.200 -91.000 HIS 52 0.900 132.328 -7.909 -13.734 -99.200 -91.000 TRP 53 1.040 129.092 -3.410 -13.595 -99.200 -91.000 TRP6 53 1.020 127.000 -2.569 -14.409 -99.200 -91.000 HIS 62 0.900 131.152 -0.223 10.105 -99.200 -91.000 PHE 80 1.000 127.159 -1.555 5.492 -99.200 -91.000 TYR 96 0.840 137.797 -7.179 -10.177 -99.200 -91.000 PHE 106 1.000 135.452 0.955 -16.716 -99.200 -91.000 TYR 108 0.840 135.743 1.903 -11.637 -99.200 -91.000 HIS 110 0.900 142.995 2.759 -8.389 -99.200 -91.000 HIS 111 0.900 140.551 4.817 -1.480 -99.200 -91.000 TYR 112 0.840 137.901 5.687 -6.512 -99.200 -91.000 TYR 116 0.840 126.968 4.452 2.590 -99.200 -91.000 PHE 118 1.000 121.979 4.216 6.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k78A2 SER 25 H -0.00 0.05 0.02 -0.55 8.46 7.97 2k78A2 SER 25 HA -0.00 -0.01 0.14 -0.75 4.49 3.87 2k78A2 SER 25 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 2k78A2 SER 25 HB3 -0.00 -0.13 0.09 -0.04 3.93 3.85 2k78A2 ALA 26 H 0.00 0.14 0.01 -0.55 8.40 8.01 2k78A2 ALA 26 HA 0.00 0.10 0.55 -0.75 4.34 4.23 2k78A2 ALA 26 HB3 0.00 0.02 0.13 -0.04 1.41 1.52 2k78A2 ASN 27 H 0.00 0.31 0.18 -0.55 8.53 8.48 2k78A2 ASN 27 HA 0.01 0.00 0.30 -0.75 4.76 4.32 2k78A2 ASN 27 HB2 0.01 -0.07 -0.49 -0.04 2.88 2.28 2k78A2 ASN 27 HB3 0.01 0.11 0.26 -0.04 2.79 3.13 2k78A2 ASN 27 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 2k78A2 ASN 27 HD22 0.01 -0.01 0.02 -0.04 7.74 7.72 2k78A2 ALA 28 H 0.00 0.19 -0.56 -0.55 8.40 7.49 2k78A2 ALA 28 HA 0.01 0.13 0.72 -0.75 4.34 4.45 2k78A2 ALA 28 HB3 0.01 0.03 -0.16 -0.04 1.41 1.25 2k78A2 ALA 29 H 0.01 0.13 -0.06 -0.55 8.40 7.94 2k78A2 ALA 29 HA -0.01 0.14 0.48 -0.75 4.34 4.20 2k78A2 ALA 29 HB3 -0.00 -0.00 0.12 -0.04 1.41 1.49 2k78A2 ASP 30 H 0.02 0.03 0.02 -0.55 8.40 7.92 2k78A2 ASP 30 HA 0.05 -0.05 0.29 -0.75 4.63 4.16 2k78A2 ASP 30 HB2 -0.00 0.24 0.18 -0.04 2.71 3.09 2k78A2 ASP 30 HB3 0.03 -0.08 0.02 -0.04 2.70 2.63 2k78A2 SER 31 H -0.11 0.05 -0.29 -0.55 8.46 7.58 2k78A2 SER 31 HA -0.54 0.31 0.82 -0.75 4.49 4.32 2k78A2 SER 31 HB2 -0.18 -0.01 0.09 -0.04 3.95 3.81 2k78A2 SER 31 HB3 -0.12 0.21 -0.44 -0.04 3.93 3.54 2k78A2 GLY 32 H -0.74 0.65 0.33 -0.55 8.43 8.12 2k78A2 GLY 32 HA2 -0.08 0.04 0.36 -0.51 4.01 3.82 2k78A2 GLY 32 HA3 0.03 0.06 0.41 -0.51 4.01 4.00 2k78A2 THR 33 H 0.12 0.15 0.14 -0.55 8.28 8.14 2k78A2 THR 33 HA 0.12 0.21 0.85 -0.75 4.39 4.82 2k78A2 THR 33 HB 0.10 0.02 0.08 -0.04 4.32 4.48 2k78A2 THR 33 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 2k78A2 LEU 34 H 0.26 0.26 0.35 -0.55 8.37 8.69 2k78A2 LEU 34 HA 0.07 0.09 0.76 -0.75 4.35 4.51 2k78A2 LEU 34 HB2 0.07 -0.10 0.03 -0.04 1.64 1.60 2k78A2 LEU 34 HB3 0.12 -0.02 -0.04 -0.04 1.64 1.66 2k78A2 LEU 34 HG -0.02 0.06 0.32 -0.04 1.64 1.96 2k78A2 LEU 34 HD13 -0.57 -0.05 0.03 -0.04 0.93 0.30 2k78A2 LEU 34 HD23 0.05 0.01 -0.36 -0.04 0.89 0.54 2k78A2 ASN 35 H 0.09 0.25 0.31 -0.55 8.53 8.63 2k78A2 ASN 35 HA 0.21 0.04 0.67 -0.75 4.76 4.92 2k78A2 ASN 35 HB2 0.09 0.06 0.27 -0.04 2.88 3.26 2k78A2 ASN 35 HB3 0.11 -0.02 0.05 -0.04 2.79 2.89 2k78A2 ASN 35 HD21 0.06 -0.01 0.06 -0.04 7.03 7.10 2k78A2 ASN 35 HD22 0.06 0.00 0.03 -0.04 7.74 7.79 2k78A2 TYR 36 H 0.30 0.23 0.32 -0.55 8.29 8.59 2k78A2 TYR 36 HA 0.10 0.20 0.77 -0.75 4.56 4.87 2k78A2 TYR 36 HB2 0.24 0.00 0.09 -0.04 3.06 3.36 2k78A2 TYR 36 HB3 0.30 0.01 -0.52 -0.04 2.98 2.73 2k78A2 TYR 36 HD2 0.04 -0.08 0.03 -0.04 7.15 7.09 2k78A2 TYR 36 HE2 0.06 -0.04 -0.05 -0.04 6.85 6.77 2k78A2 GLU 37 H -0.16 0.74 0.43 -0.55 8.60 9.06 2k78A2 GLU 37 HA -0.66 0.16 0.66 -0.75 4.29 3.70 2k78A2 GLU 37 HB2 -0.18 -0.05 -0.31 -0.04 2.09 1.51 2k78A2 GLU 37 HB3 -0.36 0.04 -0.00 -0.04 1.99 1.63 2k78A2 GLU 37 HG2 -0.37 -0.05 0.15 -0.04 2.34 2.03 2k78A2 GLU 37 HG3 -0.33 0.12 0.23 -0.04 2.34 2.31 2k78A2 VAL 38 H -0.50 0.19 0.19 -0.55 8.24 7.58 2k78A2 VAL 38 HA -0.26 0.34 0.92 -0.75 4.13 4.37 2k78A2 VAL 38 HB -0.22 -0.11 -0.03 -0.04 2.12 1.73 2k78A2 VAL 38 HG13 -0.66 0.04 -0.21 -0.04 0.97 0.10 2k78A2 VAL 38 HG23 -0.14 0.01 -0.19 -0.04 0.95 0.59 2k78A2 TYR 39 H -0.02 0.47 0.27 -0.55 8.29 8.46 2k78A2 TYR 39 HA -0.04 0.03 0.56 -0.75 4.56 4.36 2k78A2 TYR 39 HB2 -0.02 0.02 -0.21 -0.04 3.06 2.81 2k78A2 TYR 39 HB3 -0.02 -0.00 -0.37 -0.04 2.98 2.54 2k78A2 TYR 39 HD2 -0.05 -0.17 -0.36 -0.04 7.15 6.53 2k78A2 TYR 39 HE2 -0.05 -0.00 -0.06 -0.04 6.85 6.70 2k78A2 LYS 40 H 0.14 0.31 -0.36 -0.55 8.42 7.95 2k78A2 LYS 40 HA 0.09 -0.05 0.54 -0.75 4.32 4.14 2k78A2 LYS 40 HB2 0.05 0.31 0.27 -0.04 1.87 2.45 2k78A2 LYS 40 HB3 0.05 0.08 0.07 -0.04 1.79 1.94 2k78A2 LYS 40 HG2 0.02 -0.21 0.14 -0.04 1.46 1.37 2k78A2 LYS 40 HG3 0.01 0.07 0.07 -0.04 1.46 1.57 2k78A2 LYS 40 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2k78A2 LYS 40 HD3 0.05 0.19 -0.08 -0.04 1.68 1.80 2k78A2 LYS 40 HE2 0.08 -0.19 0.21 -0.04 2.99 3.05 2k78A2 LYS 40 HE3 0.01 -0.03 0.07 -0.04 2.99 2.99 2k78A2 TYR 41 H 0.23 0.11 0.31 -0.55 8.29 8.39 2k78A2 TYR 41 HA 0.04 0.00 0.33 -0.75 4.56 4.17 2k78A2 TYR 41 HB2 0.04 0.08 0.18 -0.04 3.06 3.32 2k78A2 TYR 41 HB3 0.03 0.06 -0.03 -0.04 2.98 3.00 2k78A2 TYR 41 HD2 0.05 -0.06 -0.15 -0.04 7.15 6.94 2k78A2 TYR 41 HE2 0.06 0.01 -0.10 -0.04 6.85 6.78 2k78A2 ASN 42 H -0.37 0.11 0.15 -0.55 8.53 7.88 2k78A2 ASN 42 HA -0.12 -0.00 0.35 -0.75 4.76 4.23 2k78A2 ASN 42 HB2 0.04 -0.10 -0.62 -0.04 2.88 2.16 2k78A2 ASN 42 HB3 0.01 0.07 0.17 -0.04 2.79 3.00 2k78A2 ASN 42 HD21 0.05 -0.02 -0.05 -0.04 7.03 6.97 2k78A2 ASN 42 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 2k78A2 THR 43 H -0.03 0.28 -0.44 -0.55 8.28 7.54 2k78A2 THR 43 HA -0.03 0.19 0.78 -0.75 4.39 4.57 2k78A2 THR 43 HB -0.00 -0.03 0.13 -0.04 4.32 4.38 2k78A2 THR 43 HG23 0.02 0.09 -0.43 -0.04 1.22 0.86 2k78A2 ASN 44 H -0.03 0.13 0.14 -0.55 8.53 8.22 2k78A2 ASN 44 HA -0.21 0.20 0.75 -0.75 4.76 4.74 2k78A2 ASN 44 HB2 -0.09 -0.02 -0.08 -0.04 2.88 2.65 2k78A2 ASN 44 HB3 -0.13 0.02 0.06 -0.04 2.79 2.69 2k78A2 ASN 44 HD21 -0.25 -0.01 0.05 -0.04 7.03 6.77 2k78A2 ASN 44 HD22 -0.19 -0.00 -0.01 -0.04 7.74 7.50 2k78A2 ASP 45 H 0.06 0.09 0.07 -0.55 8.40 8.07 2k78A2 ASP 45 HA 0.31 0.22 0.92 -0.75 4.63 5.33 2k78A2 ASP 45 HB2 0.04 0.06 -0.11 -0.04 2.71 2.66 2k78A2 ASP 45 HB3 0.04 -0.06 0.10 -0.04 2.70 2.74 2k78A2 THR 46 H 0.15 0.28 0.17 -0.55 8.28 8.33 2k78A2 THR 46 HA -0.01 -0.26 0.42 -0.75 4.39 3.79 2k78A2 THR 46 HB -0.17 0.05 0.01 -0.04 4.32 4.16 2k78A2 THR 46 HG23 -0.22 -0.12 -0.36 -0.04 1.22 0.47 2k78A2 SER 47 H -0.02 -0.12 0.22 -0.55 8.46 8.00 2k78A2 SER 47 HA -0.05 0.29 0.87 -0.75 4.49 4.84 2k78A2 SER 47 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.96 2k78A2 SER 47 HB3 -0.03 0.02 -0.02 -0.04 3.93 3.86 2k78A2 ILE 48 H -0.04 -0.21 0.11 -0.55 8.25 7.56 2k78A2 ILE 48 HA -0.08 0.34 0.84 -0.75 4.18 4.52 2k78A2 ILE 48 HB 0.02 -0.16 0.13 -0.04 1.89 1.83 2k78A2 ILE 48 HG12 -0.04 0.15 -0.07 -0.04 1.49 1.48 2k78A2 ILE 48 HG13 -0.04 -0.13 -0.60 -0.04 1.21 0.41 2k78A2 ILE 48 HG23 0.14 0.04 -0.15 -0.04 0.93 0.92 2k78A2 ILE 48 HD13 -0.04 0.02 -0.05 -0.04 0.88 0.76 2k78A2 ALA 49 H 0.03 0.11 0.10 -0.55 8.40 8.10 2k78A2 ALA 49 HA 0.07 0.16 0.27 -0.75 4.34 4.08 2k78A2 ALA 49 HB3 0.19 0.02 -0.02 -0.04 1.41 1.56 2k78A2 ASN 50 H -0.14 -0.13 -0.78 -0.55 8.53 6.93 2k78A2 ASN 50 HA -0.12 0.11 0.37 -0.75 4.76 4.36 2k78A2 ASN 50 HB2 -0.20 0.01 0.00 -0.04 2.88 2.66 2k78A2 ASN 50 HB3 -0.16 -0.18 -0.23 -0.04 2.79 2.18 2k78A2 ASN 50 HD21 -0.16 -0.02 0.05 -0.04 7.03 6.86 2k78A2 ASN 50 HD22 -0.12 0.03 -0.04 -0.04 7.74 7.57 2k78A2 ASP 51 H -0.56 0.66 -0.46 -0.55 8.40 7.49 2k78A2 ASP 51 HA -0.35 0.17 0.67 -0.75 4.63 4.36 2k78A2 ASP 51 HB2 -0.92 0.16 0.06 -0.04 2.71 1.97 2k78A2 ASP 51 HB3 -0.80 -0.02 0.10 -0.04 2.70 1.94 2k78A2 TYR 52 H -0.59 0.26 -0.35 -0.55 8.29 7.06 2k78A2 TYR 52 HA -0.07 0.19 0.79 -0.75 4.56 4.71 2k78A2 TYR 52 HB2 -1.08 0.00 -0.02 -0.04 3.06 1.92 2k78A2 TYR 52 HB3 -0.18 0.04 0.14 -0.04 2.98 2.93 2k78A2 TYR 52 HD2 -0.09 -0.03 -0.10 -0.04 7.15 6.89 2k78A2 TYR 52 HE2 -0.09 -0.09 -0.19 -0.04 6.85 6.44 2k78A2 PHE 53 H -0.16 0.11 -0.10 -0.55 8.34 7.63 2k78A2 PHE 53 HA 0.17 0.26 0.99 -0.75 4.62 5.29 2k78A2 PHE 53 HB2 0.01 -0.04 0.13 -0.04 3.15 3.20 2k78A2 PHE 53 HB3 0.21 0.03 0.02 -0.04 3.06 3.27 2k78A2 PHE 53 HD2 0.06 0.09 -0.06 -0.04 7.28 7.33 2k78A2 PHE 53 HE2 0.09 -0.08 -0.09 -0.04 7.38 7.27 2k78A2 PHE 53 HZ 0.15 -0.02 -0.09 -0.04 7.32 7.32 2k78A2 ASN 54 H 0.27 0.16 0.04 -0.55 8.53 8.46 2k78A2 ASN 54 HA 0.12 0.07 0.43 -0.75 4.76 4.63 2k78A2 ASN 54 HB2 0.17 -0.04 0.07 -0.04 2.88 3.03 2k78A2 ASN 54 HB3 0.13 0.08 -0.01 -0.04 2.79 2.95 2k78A2 ASN 54 HD21 0.09 -0.02 -0.05 -0.04 7.03 7.02 2k78A2 ASN 54 HD22 0.07 0.00 -0.03 -0.04 7.74 7.74 2k78A2 LYS 55 H 0.13 0.18 0.23 -0.55 8.42 8.41 2k78A2 LYS 55 HA 0.42 0.12 0.60 -0.75 4.32 4.70 2k78A2 LYS 55 HB2 0.17 -0.04 0.10 -0.04 1.87 2.06 2k78A2 LYS 55 HB3 0.19 0.11 -0.03 -0.04 1.79 2.02 2k78A2 LYS 55 HG2 0.07 0.06 -0.10 -0.04 1.46 1.44 2k78A2 LYS 55 HG3 0.07 -0.02 0.08 -0.04 1.46 1.55 2k78A2 LYS 55 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2k78A2 LYS 55 HD3 -0.08 0.05 0.06 -0.04 1.68 1.67 2k78A2 LYS 55 HE2 -0.10 -0.02 0.05 -0.04 2.99 2.89 2k78A2 LYS 55 HE3 -0.02 0.03 0.04 -0.04 2.99 2.99 2k78A2 PRO 56 HA 0.41 0.07 0.44 -0.51 4.44 4.85 2k78A2 PRO 56 HB2 0.19 0.40 0.06 -0.04 2.28 2.88 2k78A2 PRO 56 HB3 0.19 -0.08 0.11 -0.04 2.02 2.21 2k78A2 PRO 56 HG2 0.11 0.01 -0.06 -0.04 2.03 2.05 2k78A2 PRO 56 HG3 0.11 0.01 0.02 -0.04 2.03 2.12 2k78A2 PRO 56 HD2 0.10 0.06 0.22 -0.04 3.68 4.01 2k78A2 PRO 56 HD3 0.10 0.08 0.26 -0.04 3.65 4.05 2k78A2 ALA 57 H 0.10 0.26 0.23 -0.55 8.40 8.44 2k78A2 ALA 57 HA -0.08 0.17 0.83 -0.75 4.34 4.51 2k78A2 ALA 57 HB3 -0.77 0.04 0.03 -0.04 1.41 0.67 2k78A2 LYS 58 H -0.03 0.37 0.27 -0.55 8.42 8.48 2k78A2 LYS 58 HA 0.04 0.18 1.00 -0.75 4.32 4.79 2k78A2 LYS 58 HB2 -0.01 0.01 0.15 -0.04 1.87 1.97 2k78A2 LYS 58 HB3 -0.04 -0.06 0.09 -0.04 1.79 1.73 2k78A2 LYS 58 HG2 -0.00 0.01 -0.21 -0.04 1.46 1.21 2k78A2 LYS 58 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.31 2k78A2 LYS 58 HD2 -0.11 0.00 -0.09 -0.04 1.69 1.45 2k78A2 LYS 58 HD3 -0.14 -0.06 -0.09 -0.04 1.68 1.34 2k78A2 LYS 58 HE2 -0.04 0.00 -0.09 -0.04 2.99 2.83 2k78A2 LYS 58 HE3 -0.07 0.01 -0.08 -0.04 2.99 2.81 2k78A2 TYR 59 H 0.15 0.63 0.49 -0.55 8.29 9.01 2k78A2 TYR 59 HA -0.06 0.21 0.91 -0.75 4.56 4.86 2k78A2 TYR 59 HB2 -0.08 0.07 0.07 -0.04 3.06 3.08 2k78A2 TYR 59 HB3 -0.04 -0.05 0.06 -0.04 2.98 2.90 2k78A2 TYR 59 HD2 -0.01 0.03 -0.31 -0.04 7.15 6.81 2k78A2 TYR 59 HE2 0.00 -0.05 -0.31 -0.04 6.85 6.45 2k78A2 ILE 60 H 0.09 0.49 0.24 -0.55 8.25 8.53 2k78A2 ILE 60 HA -0.25 0.20 0.71 -0.75 4.18 4.09 2k78A2 ILE 60 HB -0.11 0.04 -0.02 -0.04 1.89 1.76 2k78A2 ILE 60 HG12 0.23 -0.18 -0.29 -0.04 1.49 1.21 2k78A2 ILE 60 HG13 0.02 0.38 0.21 -0.04 1.21 1.78 2k78A2 ILE 60 HG23 0.10 -0.08 -0.21 -0.04 0.93 0.70 2k78A2 ILE 60 HD13 -0.03 -0.03 -0.05 -0.04 0.88 0.73 2k78A2 LYS 61 H 0.02 0.69 0.36 -0.55 8.42 8.94 2k78A2 LYS 61 HA -0.02 0.20 1.15 -0.75 4.32 4.90 2k78A2 LYS 61 HB2 0.05 -0.11 0.06 -0.04 1.87 1.83 2k78A2 LYS 61 HB3 0.01 0.05 0.22 -0.04 1.79 2.03 2k78A2 LYS 61 HG2 0.12 0.10 -0.34 -0.04 1.46 1.31 2k78A2 LYS 61 HG3 0.20 -0.07 -0.31 -0.04 1.46 1.24 2k78A2 LYS 61 HD2 0.21 -0.04 -0.10 -0.04 1.69 1.71 2k78A2 LYS 61 HD3 0.07 -0.03 -0.04 -0.04 1.68 1.64 2k78A2 LYS 61 HE2 0.03 0.04 -0.12 -0.04 2.99 2.89 2k78A2 LYS 61 HE3 0.05 0.01 -0.15 -0.04 2.99 2.87 2k78A2 LYS 62 H 0.00 0.46 0.12 -0.55 8.42 8.45 2k78A2 LYS 62 HA 0.04 0.13 0.56 -0.75 4.32 4.29 2k78A2 LYS 62 HB2 0.16 -0.08 -0.29 -0.04 1.87 1.62 2k78A2 LYS 62 HB3 0.07 0.03 0.10 -0.04 1.79 1.96 2k78A2 LYS 62 HG2 0.06 0.29 0.18 -0.04 1.46 1.95 2k78A2 LYS 62 HG3 0.14 -0.05 -0.19 -0.04 1.46 1.31 2k78A2 LYS 62 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2k78A2 LYS 62 HD3 0.04 -0.02 -0.00 -0.04 1.68 1.66 2k78A2 LYS 62 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 2k78A2 LYS 62 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2k78A2 ASN 63 H 0.02 0.10 0.03 -0.55 8.53 8.13 2k78A2 ASN 63 HA 0.01 -0.03 0.40 -0.75 4.76 4.38 2k78A2 ASN 63 HB2 0.01 0.19 -0.29 -0.04 2.88 2.74 2k78A2 ASN 63 HB3 0.01 0.02 0.12 -0.04 2.79 2.90 2k78A2 ASN 63 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 2k78A2 ASN 63 HD22 0.01 0.01 -0.01 -0.04 7.74 7.71 2k78A2 GLY 64 H -0.01 0.04 0.09 -0.55 8.43 8.01 2k78A2 GLY 64 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.77 2k78A2 GLY 64 HA3 -0.01 0.21 0.71 -0.51 4.01 4.41 2k78A2 LYS 65 H -0.04 -0.06 -0.15 -0.55 8.42 7.62 2k78A2 LYS 65 HA -0.15 0.13 0.53 -0.75 4.32 4.08 2k78A2 LYS 65 HB2 -0.15 -0.01 -0.11 -0.04 1.87 1.56 2k78A2 LYS 65 HB3 -0.04 0.15 -0.04 -0.04 1.79 1.81 2k78A2 LYS 65 HG2 0.00 0.09 -0.91 -0.04 1.46 0.59 2k78A2 LYS 65 HG3 0.01 -0.39 -0.32 -0.04 1.46 0.73 2k78A2 LYS 65 HD2 0.06 0.17 -0.02 -0.04 1.69 1.86 2k78A2 LYS 65 HD3 0.17 -0.09 -0.14 -0.04 1.68 1.58 2k78A2 LYS 65 HE2 0.03 0.05 -0.14 -0.04 2.99 2.89 2k78A2 LYS 65 HE3 0.04 -0.00 -0.05 -0.04 2.99 2.94 2k78A2 LEU 66 H -0.63 0.29 0.21 -0.55 8.37 7.69 2k78A2 LEU 66 HA -0.34 0.09 0.67 -0.75 4.35 4.02 2k78A2 LEU 66 HB2 -0.04 0.14 0.16 -0.04 1.64 1.85 2k78A2 LEU 66 HB3 -0.12 -0.09 -0.48 -0.04 1.64 0.90 2k78A2 LEU 66 HG -0.16 0.15 -0.36 -0.04 1.64 1.23 2k78A2 LEU 66 HD13 -0.05 -0.05 -0.21 -0.04 0.93 0.58 2k78A2 LEU 66 HD23 -0.17 -0.01 0.10 -0.04 0.89 0.77 2k78A2 TYR 67 H 0.05 0.59 0.34 -0.55 8.29 8.72 2k78A2 TYR 67 HA -0.02 0.22 1.03 -0.75 4.56 5.03 2k78A2 TYR 67 HB2 -0.04 -0.04 0.01 -0.04 3.06 2.95 2k78A2 TYR 67 HB3 -0.02 0.02 -0.06 -0.04 2.98 2.87 2k78A2 TYR 67 HD2 -0.03 0.03 -0.18 -0.04 7.15 6.92 2k78A2 TYR 67 HE2 -0.03 0.03 -0.21 -0.04 6.85 6.60 2k78A2 VAL 68 H 0.16 0.06 0.29 -0.55 8.24 8.21 2k78A2 VAL 68 HA 0.02 0.26 0.77 -0.75 4.13 4.42 2k78A2 VAL 68 HB -0.22 -0.02 -0.45 -0.04 2.12 1.39 2k78A2 VAL 68 HG13 0.10 -0.01 -0.30 -0.04 0.97 0.72 2k78A2 VAL 68 HG23 -0.19 0.05 -0.07 -0.04 0.95 0.70 2k78A2 GLN 69 H 0.01 0.66 0.35 -0.55 8.47 8.93 2k78A2 GLN 69 HA 0.02 0.30 0.90 -0.75 4.36 4.83 2k78A2 GLN 69 HB2 -0.01 -0.01 -0.06 -0.04 2.15 2.03 2k78A2 GLN 69 HB3 -0.02 -0.02 0.01 -0.04 2.02 1.94 2k78A2 GLN 69 HG2 -0.02 0.03 0.07 -0.04 2.40 2.44 2k78A2 GLN 69 HG3 -0.01 -0.12 0.40 -0.04 2.39 2.62 2k78A2 GLN 69 HE21 0.01 -0.11 -0.06 -0.04 6.97 6.77 2k78A2 GLN 69 HE22 0.04 0.05 -0.20 -0.04 7.69 7.54 2k78A2 ILE 70 H 0.11 0.64 0.40 -0.55 8.25 8.84 2k78A2 ILE 70 HA 0.06 0.15 0.90 -0.75 4.18 4.54 2k78A2 ILE 70 HB 0.38 0.01 0.11 -0.04 1.89 2.35 2k78A2 ILE 70 HG12 0.19 0.01 -0.41 -0.04 1.49 1.23 2k78A2 ILE 70 HG13 0.37 -0.02 -0.16 -0.04 1.21 1.36 2k78A2 ILE 70 HG23 0.14 -0.01 -0.22 -0.04 0.93 0.81 2k78A2 ILE 70 HD13 0.15 0.00 -0.08 -0.04 0.88 0.92 2k78A2 THR 71 H 0.15 0.21 0.15 -0.55 8.28 8.24 2k78A2 THR 71 HA 0.11 0.13 0.80 -0.75 4.39 4.68 2k78A2 THR 71 HB 0.16 0.03 0.14 -0.04 4.32 4.61 2k78A2 THR 71 HG23 0.14 -0.01 -0.18 -0.04 1.22 1.13 2k78A2 VAL 72 H 0.14 0.97 0.47 -0.55 8.24 9.26 2k78A2 VAL 72 HA 0.34 0.18 0.80 -0.75 4.13 4.70 2k78A2 VAL 72 HB 0.13 -0.16 0.05 -0.04 2.12 2.10 2k78A2 VAL 72 HG13 0.23 0.01 -0.22 -0.04 0.97 0.95 2k78A2 VAL 72 HG23 0.17 -0.01 -0.46 -0.04 0.95 0.61 2k78A2 ASN 73 H 0.28 0.42 0.21 -0.55 8.53 8.90 2k78A2 ASN 73 HA 0.11 0.10 0.82 -0.75 4.76 5.03 2k78A2 ASN 73 HB2 0.20 0.09 0.02 -0.04 2.88 3.15 2k78A2 ASN 73 HB3 0.23 0.02 0.08 -0.04 2.79 3.07 2k78A2 ASN 73 HD21 0.16 0.03 -0.04 -0.04 7.03 7.14 2k78A2 ASN 73 HD22 0.10 -0.02 -0.02 -0.04 7.74 7.75 2k78A2 HIS 74 H -0.03 0.40 0.25 -0.55 8.41 8.50 2k78A2 HIS 74 HA -0.18 0.02 0.48 -0.75 4.63 4.20 2k78A2 HIS 74 HB2 -0.18 0.03 -0.58 -0.04 3.26 2.50 2k78A2 HIS 74 HB3 -0.40 -0.13 0.24 -0.04 3.20 2.87 2k78A2 HIS 74 HD2 -0.83 -0.12 0.02 -0.04 6.97 5.99 2k78A2 HIS 74 HE1 -0.31 0.01 0.02 -0.04 7.75 7.43 2k78A2 SER 75 H -0.06 0.11 -0.02 -0.55 8.46 7.94 2k78A2 SER 75 HA 0.12 0.20 0.34 -0.75 4.49 4.40 2k78A2 SER 75 HB2 0.01 -0.10 0.03 -0.04 3.95 3.84 2k78A2 SER 75 HB3 0.08 0.06 -0.10 -0.04 3.93 3.92 2k78A2 HIS 76 H 0.07 -0.03 -0.17 -0.55 8.41 7.74 2k78A2 HIS 76 HA 0.03 0.08 0.33 -0.75 4.63 4.32 2k78A2 HIS 76 HB2 -0.05 -0.03 0.10 -0.04 3.26 3.24 2k78A2 HIS 76 HB3 -0.16 -0.04 0.02 -0.04 3.20 2.98 2k78A2 HIS 76 HD2 0.11 -0.02 -0.04 -0.04 6.97 6.97 2k78A2 HIS 76 HE1 -0.17 0.01 0.06 -0.04 7.75 7.60 2k78A2 TRP 77 H 0.10 0.05 -0.45 -0.55 7.97 7.13 2k78A2 TRP 77 HA -0.20 0.05 0.47 -0.75 4.62 4.18 2k78A2 TRP 77 HB2 -0.08 0.17 0.14 -0.04 3.23 3.42 2k78A2 TRP 77 HB3 -0.29 -0.04 -0.04 -0.04 3.23 2.82 2k78A2 TRP 77 HD1 -0.37 0.08 -0.40 -0.04 7.22 6.49 2k78A2 TRP 77 HE1 -0.10 -0.03 -0.10 -0.04 10.20 9.94 2k78A2 TRP 77 HE3 -0.08 0.08 -0.01 -0.04 7.59 7.55 2k78A2 TRP 77 HZ2 -0.15 -0.03 -0.04 -0.04 7.44 7.18 2k78A2 TRP 77 HZ3 -0.04 0.04 -0.01 -0.04 7.13 7.07 2k78A2 TRP 77 HH2 -0.16 -0.01 -0.02 -0.04 7.19 6.96 2k78A2 ILE 78 H 0.22 0.36 0.00 -0.55 8.25 8.29 2k78A2 ILE 78 HA 0.16 0.02 0.71 -0.75 4.18 4.31 2k78A2 ILE 78 HB 0.15 0.00 0.07 -0.04 1.89 2.07 2k78A2 ILE 78 HG12 0.23 -0.08 -0.22 -0.04 1.49 1.38 2k78A2 ILE 78 HG13 0.26 0.01 0.05 -0.04 1.21 1.49 2k78A2 ILE 78 HG23 0.20 0.00 -0.00 -0.04 0.93 1.09 2k78A2 ILE 78 HD13 0.48 -0.02 -0.10 -0.04 0.88 1.20 2k78A2 THR 79 H 0.18 0.27 0.32 -0.55 8.28 8.50 2k78A2 THR 79 HA 0.20 0.20 0.55 -0.75 4.39 4.58 2k78A2 THR 79 HB 0.21 -0.15 -0.19 -0.04 4.32 4.15 2k78A2 THR 79 HG23 0.12 0.01 -0.37 -0.04 1.22 0.93 2k78A2 GLY 80 H 0.17 0.34 0.11 -0.55 8.43 8.51 2k78A2 GLY 80 HA2 0.15 0.07 0.30 -0.51 4.01 4.02 2k78A2 GLY 80 HA3 0.13 0.03 0.35 -0.51 4.01 4.01 2k78A2 MET 81 H 0.18 0.23 0.21 -0.55 8.47 8.54 2k78A2 MET 81 HA 0.19 0.12 0.90 -0.75 4.52 4.98 2k78A2 MET 81 HB2 0.32 -0.05 -0.08 -0.04 2.15 2.29 2k78A2 MET 81 HB3 0.24 0.03 0.02 -0.04 2.03 2.28 2k78A2 MET 81 HG2 0.27 0.04 0.04 -0.04 2.63 2.94 2k78A2 MET 81 HG3 0.27 -0.06 -0.74 -0.04 2.56 1.98 2k78A2 MET 81 HE3 -0.52 -0.01 -0.09 -0.04 2.10 1.44 2k78A2 SER 82 H 0.07 0.58 0.46 -0.55 8.46 9.02 2k78A2 SER 82 HA 0.37 0.11 0.70 -0.75 4.49 4.92 2k78A2 SER 82 HB2 0.13 -0.02 -0.11 -0.04 3.95 3.91 2k78A2 SER 82 HB3 0.07 -0.03 -0.25 -0.04 3.93 3.68 2k78A2 ILE 83 H -0.11 0.66 0.30 -0.55 8.25 8.56 2k78A2 ILE 83 HA -0.54 0.01 0.84 -0.75 4.18 3.74 2k78A2 ILE 83 HB -0.82 0.02 -0.12 -0.04 1.89 0.93 2k78A2 ILE 83 HG12 -1.30 -0.07 0.03 -0.04 1.49 0.11 2k78A2 ILE 83 HG13 -1.57 0.23 -0.14 -0.04 1.21 -0.32 2k78A2 ILE 83 HG23 -0.13 -0.00 -0.22 -0.04 0.93 0.53 2k78A2 ILE 83 HD13 -1.06 0.00 -0.16 -0.04 0.88 -0.38 2k78A2 GLU 84 H -0.27 0.18 0.04 -0.55 8.60 8.01 2k78A2 GLU 84 HA -0.10 -0.00 0.36 -0.75 4.29 3.80 2k78A2 GLU 84 HB2 -0.22 -0.01 -0.64 -0.04 2.09 1.18 2k78A2 GLU 84 HB3 -0.09 0.05 0.21 -0.04 1.99 2.12 2k78A2 GLU 84 HG2 0.02 -0.08 0.12 -0.04 2.34 2.35 2k78A2 GLU 84 HG3 0.12 0.06 0.10 -0.04 2.34 2.58 2k78A2 GLY 85 H -0.25 -0.03 -0.57 -0.55 8.43 7.02 2k78A2 GLY 85 HA2 -0.05 -0.03 0.20 -0.51 4.01 3.62 2k78A2 GLY 85 HA3 -0.03 0.14 0.61 -0.51 4.01 4.22 2k78A2 HIS 86 H -0.45 0.28 -0.11 -0.55 8.41 7.59 2k78A2 HIS 86 HA 0.05 0.14 0.84 -0.75 4.63 4.90 2k78A2 HIS 86 HB2 0.06 -0.03 0.11 -0.04 3.26 3.36 2k78A2 HIS 86 HB3 0.05 0.05 -0.20 -0.04 3.20 3.06 2k78A2 HIS 86 HD2 0.06 -0.01 -0.03 -0.04 6.97 6.94 2k78A2 HIS 86 HE1 0.40 -0.22 0.04 -0.04 7.75 7.92 2k78A2 LYS 87 H 0.17 0.10 0.16 -0.55 8.42 8.30 2k78A2 LYS 87 HA 0.19 0.08 0.55 -0.75 4.32 4.38 2k78A2 LYS 87 HB2 0.09 -0.03 0.16 -0.04 1.87 2.05 2k78A2 LYS 87 HB3 0.07 0.07 0.06 -0.04 1.79 1.95 2k78A2 LYS 87 HG2 0.11 0.03 0.20 -0.04 1.46 1.75 2k78A2 LYS 87 HG3 0.07 -0.01 0.07 -0.04 1.46 1.54 2k78A2 LYS 87 HD2 0.03 0.20 0.10 -0.04 1.69 1.98 2k78A2 LYS 87 HD3 0.06 -0.07 0.16 -0.04 1.68 1.78 2k78A2 LYS 87 HE2 0.03 -0.02 0.05 -0.04 2.99 3.00 2k78A2 LYS 87 HE3 0.02 -0.01 0.06 -0.04 2.99 3.02 2k78A2 GLU 88 H 0.14 0.15 0.29 -0.55 8.60 8.63 2k78A2 GLU 88 HA -0.23 0.21 0.78 -0.75 4.29 4.30 2k78A2 GLU 88 HB2 -1.04 -0.00 -0.00 -0.04 2.09 1.01 2k78A2 GLU 88 HB3 0.29 0.11 -0.02 -0.04 1.99 2.32 2k78A2 GLU 88 HG2 0.01 -0.06 -0.05 -0.04 2.34 2.20 2k78A2 GLU 88 HG3 -0.13 0.00 -0.37 -0.04 2.34 1.80 2k78A2 ASN 89 H -0.39 0.31 0.24 -0.55 8.53 8.14 2k78A2 ASN 89 HA -0.10 0.16 0.84 -0.75 4.76 4.92 2k78A2 ASN 89 HB2 -0.19 0.08 0.14 -0.04 2.88 2.86 2k78A2 ASN 89 HB3 -0.15 -0.06 0.00 -0.04 2.79 2.54 2k78A2 ASN 89 HD21 -0.09 0.06 -0.17 -0.04 7.03 6.80 2k78A2 ASN 89 HD22 -0.07 0.00 -0.03 -0.04 7.74 7.60 2k78A2 ILE 90 H -0.06 0.19 0.14 -0.55 8.25 7.96 2k78A2 ILE 90 HA -0.04 0.09 0.51 -0.75 4.18 3.99 2k78A2 ILE 90 HB -0.02 -0.03 0.07 -0.04 1.89 1.87 2k78A2 ILE 90 HG12 -0.03 0.04 0.13 -0.04 1.49 1.59 2k78A2 ILE 90 HG13 -0.04 -0.04 0.22 -0.04 1.21 1.31 2k78A2 ILE 90 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 2k78A2 ILE 90 HD13 -0.02 0.01 0.04 -0.04 0.88 0.87 2k78A2 ILE 91 H -0.06 0.52 0.46 -0.55 8.25 8.62 2k78A2 ILE 91 HA -0.06 0.14 0.65 -0.75 4.18 4.15 2k78A2 ILE 91 HB -0.09 -0.05 0.02 -0.04 1.89 1.73 2k78A2 ILE 91 HG12 -0.05 0.03 0.04 -0.04 1.49 1.46 2k78A2 ILE 91 HG13 -0.09 -0.01 -0.02 -0.04 1.21 1.06 2k78A2 ILE 91 HG23 -0.03 -0.01 -0.27 -0.04 0.93 0.58 2k78A2 ILE 91 HD13 -0.06 -0.01 -0.12 -0.04 0.88 0.65 2k78A2 SER 92 H -0.02 0.18 0.03 -0.55 8.46 8.11 2k78A2 SER 92 HA -0.02 0.11 0.51 -0.75 4.49 4.35 2k78A2 SER 92 HB2 -0.01 -0.10 -0.32 -0.04 3.95 3.48 2k78A2 SER 92 HB3 -0.00 -0.02 -0.00 -0.04 3.93 3.86 2k78A2 LYS 93 H -0.01 0.18 0.10 -0.55 8.42 8.14 2k78A2 LYS 93 HA 0.01 0.11 0.89 -0.75 4.32 4.58 2k78A2 LYS 93 HB2 0.00 -0.01 0.08 -0.04 1.87 1.90 2k78A2 LYS 93 HB3 -0.00 0.00 0.09 -0.04 1.79 1.84 2k78A2 LYS 93 HG2 0.01 -0.04 0.08 -0.04 1.46 1.47 2k78A2 LYS 93 HG3 0.02 0.04 0.04 -0.04 1.46 1.52 2k78A2 LYS 93 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.58 2k78A2 LYS 93 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 2k78A2 LYS 93 HE2 0.02 0.05 0.00 -0.04 2.99 3.02 2k78A2 LYS 93 HE3 0.01 -0.01 0.01 -0.04 2.99 2.95 2k78A2 ASN 94 H 0.00 0.58 0.29 -0.55 8.53 8.86 2k78A2 ASN 94 HA -0.01 0.12 0.82 -0.75 4.76 4.94 2k78A2 ASN 94 HB2 -0.00 0.07 -0.37 -0.04 2.88 2.54 2k78A2 ASN 94 HB3 -0.02 -0.15 0.16 -0.04 2.79 2.73 2k78A2 ASN 94 HD21 -0.02 -0.29 -0.05 -0.04 7.03 6.63 2k78A2 ASN 94 HD22 -0.02 0.10 0.01 -0.04 7.74 7.79 2k78A2 THR 95 H -0.01 0.23 0.06 -0.55 8.28 8.01 2k78A2 THR 95 HA -0.03 0.09 0.51 -0.75 4.39 4.20 2k78A2 THR 95 HB -0.02 0.08 0.03 -0.04 4.32 4.36 2k78A2 THR 95 HG23 0.00 0.01 0.02 -0.04 1.22 1.22 2k78A2 ALA 96 H -0.03 0.04 -0.12 -0.55 8.40 7.74 2k78A2 ALA 96 HA -0.04 0.12 0.42 -0.75 4.34 4.09 2k78A2 ALA 96 HB3 -0.03 0.02 0.07 -0.04 1.41 1.44 2k78A2 LYS 97 H -0.04 0.03 -0.20 -0.55 8.42 7.65 2k78A2 LYS 97 HA -0.07 0.19 0.64 -0.75 4.32 4.32 2k78A2 LYS 97 HB2 -0.04 -0.04 -0.00 -0.04 1.87 1.75 2k78A2 LYS 97 HB3 -0.05 0.05 0.10 -0.04 1.79 1.85 2k78A2 LYS 97 HG2 -0.04 0.08 -0.10 -0.04 1.46 1.35 2k78A2 LYS 97 HG3 -0.03 -0.09 -0.07 -0.04 1.46 1.23 2k78A2 LYS 97 HD2 -0.02 0.03 -0.00 -0.04 1.69 1.65 2k78A2 LYS 97 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.60 2k78A2 LYS 97 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2k78A2 LYS 97 HE3 -0.02 0.00 -0.04 -0.04 2.99 2.90 2k78A2 ASP 98 H -0.09 0.14 -0.78 -0.55 8.40 7.12 2k78A2 ASP 98 HA -0.12 -0.04 0.41 -0.75 4.63 4.13 2k78A2 ASP 98 HB2 -0.31 0.11 -0.57 -0.04 2.71 1.90 2k78A2 ASP 98 HB3 -0.52 -0.15 0.38 -0.04 2.70 2.37 2k78A2 GLU 99 H -0.04 0.74 0.20 -0.55 8.60 8.96 2k78A2 GLU 99 HA 0.01 0.27 0.82 -0.75 4.29 4.63 2k78A2 GLU 99 HB2 -0.02 -0.12 -0.16 -0.04 2.09 1.74 2k78A2 GLU 99 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 2k78A2 GLU 99 HG2 0.01 0.03 0.18 -0.04 2.34 2.52 2k78A2 GLU 99 HG3 -0.05 0.31 -0.37 -0.04 2.34 2.19 2k78A2 ARG 100 H 0.06 0.47 0.33 -0.55 8.46 8.77 2k78A2 ARG 100 HA 0.03 0.27 0.79 -0.75 4.34 4.67 2k78A2 ARG 100 HB2 0.05 -0.01 -0.54 -0.04 1.90 1.36 2k78A2 ARG 100 HB3 0.09 0.01 -0.13 -0.04 1.80 1.73 2k78A2 ARG 100 HG2 0.03 -0.04 0.10 -0.04 1.67 1.73 2k78A2 ARG 100 HG3 0.03 -0.12 0.14 -0.04 1.67 1.68 2k78A2 ARG 100 HD2 0.07 0.01 -0.17 -0.04 3.22 3.09 2k78A2 ARG 100 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.12 2k78A2 THR 101 H 0.02 0.27 0.25 -0.55 8.28 8.28 2k78A2 THR 101 HA 0.07 0.41 1.02 -0.75 4.39 5.13 2k78A2 THR 101 HB 0.00 -0.09 0.02 -0.04 4.32 4.22 2k78A2 THR 101 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 2k78A2 SER 102 H 0.02 0.47 0.34 -0.55 8.46 8.75 2k78A2 SER 102 HA -0.13 0.28 1.02 -0.75 4.49 4.90 2k78A2 SER 102 HB2 -0.43 -0.05 -0.00 -0.04 3.95 3.43 2k78A2 SER 102 HB3 -0.07 0.02 -0.24 -0.04 3.93 3.60 2k78A2 GLU 103 H -0.25 0.27 0.29 -0.55 8.60 8.36 2k78A2 GLU 103 HA -0.09 0.25 0.72 -0.75 4.29 4.41 2k78A2 GLU 103 HB2 -0.16 -0.00 0.11 -0.04 2.09 1.99 2k78A2 GLU 103 HB3 -0.18 0.01 -0.05 -0.04 1.99 1.73 2k78A2 GLU 103 HG2 -0.08 -0.04 -0.09 -0.04 2.34 2.09 2k78A2 GLU 103 HG3 -0.06 0.00 -0.18 -0.04 2.34 2.06 2k78A2 PHE 104 H 0.12 0.33 0.36 -0.55 8.34 8.60 2k78A2 PHE 104 HA 0.10 0.17 0.94 -0.75 4.62 5.07 2k78A2 PHE 104 HB2 0.09 0.09 0.07 -0.04 3.15 3.35 2k78A2 PHE 104 HB3 0.15 0.01 -0.15 -0.04 3.06 3.03 2k78A2 PHE 104 HD2 0.20 0.07 -0.08 -0.04 7.28 7.43 2k78A2 PHE 104 HE2 0.08 0.01 -0.20 -0.04 7.38 7.23 2k78A2 PHE 104 HZ 0.05 -0.03 -0.36 -0.04 7.32 6.94 2k78A2 GLU 105 H 0.22 0.20 0.12 -0.55 8.60 8.60 2k78A2 GLU 105 HA 0.18 0.20 0.89 -0.75 4.29 4.80 2k78A2 GLU 105 HB2 0.18 -0.04 0.04 -0.04 2.09 2.23 2k78A2 GLU 105 HB3 0.02 0.01 0.14 -0.04 1.99 2.13 2k78A2 GLU 105 HG2 -0.05 0.14 0.10 -0.04 2.34 2.48 2k78A2 GLU 105 HG3 0.26 -0.03 -0.01 -0.04 2.34 2.52 2k78A2 VAL 106 H -0.05 0.45 0.27 -0.55 8.24 8.36 2k78A2 VAL 106 HA 0.10 0.09 0.69 -0.75 4.13 4.25 2k78A2 VAL 106 HB 0.14 -0.03 -0.25 -0.04 2.12 1.94 2k78A2 VAL 106 HG13 -0.12 0.01 -0.26 -0.04 0.97 0.56 2k78A2 VAL 106 HG23 0.11 0.03 -0.24 -0.04 0.95 0.81 2k78A2 SER 107 H 0.04 0.08 0.09 -0.55 8.46 8.13 2k78A2 SER 107 HA -0.02 -0.00 0.48 -0.75 4.49 4.20 2k78A2 SER 107 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 2k78A2 SER 107 HB3 0.02 -0.01 0.15 -0.04 3.93 4.05 2k78A2 LYS 108 H -0.05 0.07 0.18 -0.55 8.42 8.07 2k78A2 LYS 108 HA -0.05 -0.02 0.23 -0.75 4.32 3.73 2k78A2 LYS 108 HB2 -0.00 -0.07 -0.48 -0.04 1.87 1.28 2k78A2 LYS 108 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.80 2k78A2 LYS 108 HG2 -0.02 -0.09 -0.02 -0.04 1.46 1.29 2k78A2 LYS 108 HG3 -0.01 0.35 -0.03 -0.04 1.46 1.73 2k78A2 LYS 108 HD2 -0.03 0.00 -0.31 -0.04 1.69 1.32 2k78A2 LYS 108 HD3 -0.04 -0.08 0.02 -0.04 1.68 1.54 2k78A2 LYS 108 HE2 -0.03 -0.01 -0.10 -0.04 2.99 2.81 2k78A2 LYS 108 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.83 2k78A2 LEU 109 H -0.02 0.24 -0.06 -0.55 8.37 7.98 2k78A2 LEU 109 HA 0.05 0.13 0.49 -0.75 4.35 4.27 2k78A2 LEU 109 HB2 -0.06 -0.05 -0.04 -0.04 1.64 1.45 2k78A2 LEU 109 HB3 -0.26 0.12 -0.22 -0.04 1.64 1.24 2k78A2 LEU 109 HG -0.08 -0.12 -0.37 -0.04 1.64 1.03 2k78A2 LEU 109 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.71 2k78A2 LEU 109 HD23 -0.13 0.00 -0.12 -0.04 0.89 0.61 2k78A2 ASN 110 H 0.09 0.20 -0.18 -0.55 8.53 8.10 2k78A2 ASN 110 HA 0.09 0.10 0.76 -0.75 4.76 4.95 2k78A2 ASN 110 HB2 0.02 0.20 -0.63 -0.04 2.88 2.42 2k78A2 ASN 110 HB3 0.03 -0.06 0.03 -0.04 2.79 2.75 2k78A2 ASN 110 HD21 0.02 0.58 0.15 -0.04 7.03 7.74 2k78A2 ASN 110 HD22 0.02 -0.10 0.01 -0.04 7.74 7.64 2k78A2 GLY 111 H 0.14 0.95 0.20 -0.55 8.43 9.18 2k78A2 GLY 111 HA2 0.06 0.01 0.30 -0.51 4.01 3.86 2k78A2 GLY 111 HA3 0.07 0.10 0.78 -0.51 4.01 4.45 2k78A2 LYS 112 H 0.07 0.27 0.17 -0.55 8.42 8.37 2k78A2 LYS 112 HA 0.04 0.04 0.69 -0.75 4.32 4.34 2k78A2 LYS 112 HB2 0.07 0.11 0.12 -0.04 1.87 2.13 2k78A2 LYS 112 HB3 0.04 -0.12 -0.17 -0.04 1.79 1.49 2k78A2 LYS 112 HG2 0.08 0.03 -0.15 -0.04 1.46 1.38 2k78A2 LYS 112 HG3 0.05 -0.06 -0.11 -0.04 1.46 1.29 2k78A2 LYS 112 HD2 0.00 -0.00 -0.11 -0.04 1.69 1.54 2k78A2 LYS 112 HD3 0.03 -0.04 -0.04 -0.04 1.68 1.59 2k78A2 LYS 112 HE2 0.07 -0.10 -0.67 -0.04 2.99 2.26 2k78A2 LYS 112 HE3 0.03 -0.00 -0.18 -0.04 2.99 2.80 2k78A2 ILE 113 H 0.07 0.30 0.19 -0.55 8.25 8.26 2k78A2 ILE 113 HA 0.06 0.20 0.90 -0.75 4.18 4.59 2k78A2 ILE 113 HB 0.02 -0.06 -0.02 -0.04 1.89 1.80 2k78A2 ILE 113 HG12 0.10 0.24 -0.48 -0.04 1.49 1.31 2k78A2 ILE 113 HG13 0.19 -0.08 -0.38 -0.04 1.21 0.89 2k78A2 ILE 113 HG23 0.02 0.03 0.02 -0.04 0.93 0.96 2k78A2 ILE 113 HD13 0.13 0.04 -0.08 -0.04 0.88 0.93 2k78A2 ASP 114 H 0.07 0.19 0.16 -0.55 8.40 8.26 2k78A2 ASP 114 HA 0.29 0.08 0.64 -0.75 4.63 4.88 2k78A2 ASP 114 HB2 0.09 -0.02 0.25 -0.04 2.71 2.99 2k78A2 ASP 114 HB3 0.24 0.07 0.10 -0.04 2.70 3.07 2k78A2 GLY 115 H 0.25 0.32 0.50 -0.55 8.43 8.96 2k78A2 GLY 115 HA2 -0.23 -0.07 0.86 -0.51 4.01 4.06 2k78A2 GLY 115 HA3 -0.37 0.09 0.50 -0.51 4.01 3.72 2k78A2 LYS 116 H -0.10 0.65 0.23 -0.55 8.42 8.64 2k78A2 LYS 116 HA -0.02 -0.01 0.97 -0.75 4.32 4.50 2k78A2 LYS 116 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.66 2k78A2 LYS 116 HB3 0.03 0.10 0.01 -0.04 1.79 1.89 2k78A2 LYS 116 HG2 -0.08 0.19 -0.18 -0.04 1.46 1.34 2k78A2 LYS 116 HG3 -0.04 -0.10 -0.57 -0.04 1.46 0.71 2k78A2 LYS 116 HD2 0.02 0.01 -0.14 -0.04 1.69 1.53 2k78A2 LYS 116 HD3 0.03 -0.00 -0.15 -0.04 1.68 1.52 2k78A2 LYS 116 HE2 0.13 0.03 -0.13 -0.04 2.99 2.97 2k78A2 LYS 116 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 2k78A2 ILE 117 H 0.06 0.83 0.45 -0.55 8.25 9.04 2k78A2 ILE 117 HA 0.14 -0.00 0.59 -0.75 4.18 4.16 2k78A2 ILE 117 HB 0.22 -0.00 0.06 -0.04 1.89 2.13 2k78A2 ILE 117 HG12 0.20 0.28 0.11 -0.04 1.49 2.04 2k78A2 ILE 117 HG13 0.32 -0.05 0.01 -0.04 1.21 1.46 2k78A2 ILE 117 HG23 0.17 -0.04 -0.28 -0.04 0.93 0.75 2k78A2 ILE 117 HD13 0.20 -0.04 -0.35 -0.04 0.88 0.64 2k78A2 ASP 118 H 0.14 0.21 0.02 -0.55 8.40 8.22 2k78A2 ASP 118 HA 0.09 0.10 0.99 -0.75 4.63 5.05 2k78A2 ASP 118 HB2 0.10 -0.05 -0.02 -0.04 2.71 2.70 2k78A2 ASP 118 HB3 0.07 0.14 0.08 -0.04 2.70 2.95 2k78A2 VAL 119 H 0.08 0.43 0.29 -0.55 8.24 8.48 2k78A2 VAL 119 HA 0.18 -0.03 1.02 -0.75 4.13 4.55 2k78A2 VAL 119 HB 0.06 -0.04 -0.11 -0.04 2.12 1.98 2k78A2 VAL 119 HG13 0.25 0.02 0.00 -0.04 0.97 1.20 2k78A2 VAL 119 HG23 0.22 0.00 -0.30 -0.04 0.95 0.83 2k78A2 TYR 120 H 0.20 0.49 0.08 -0.55 8.29 8.51 2k78A2 TYR 120 HA -0.02 0.19 0.80 -0.75 4.56 4.78 2k78A2 TYR 120 HB2 0.01 -0.01 -0.06 -0.04 3.06 2.97 2k78A2 TYR 120 HB3 0.06 -0.02 -0.01 -0.04 2.98 2.97 2k78A2 TYR 120 HD2 0.03 0.07 0.07 -0.04 7.15 7.28 2k78A2 TYR 120 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.77 2k78A2 ILE 121 H -0.07 0.87 0.41 -0.55 8.25 8.91 2k78A2 ILE 121 HA -0.61 0.23 0.88 -0.75 4.18 3.93 2k78A2 ILE 121 HB -0.40 -0.07 -0.05 -0.04 1.89 1.32 2k78A2 ILE 121 HG12 -0.07 0.41 -0.13 -0.04 1.49 1.67 2k78A2 ILE 121 HG13 0.17 -0.22 -0.51 -0.04 1.21 0.60 2k78A2 ILE 121 HG23 -0.28 -0.02 -0.08 -0.04 0.93 0.51 2k78A2 ILE 121 HD13 -0.28 -0.03 -0.09 -0.04 0.88 0.44 2k78A2 ASP 122 H -0.24 0.18 0.04 -0.55 8.40 7.83 2k78A2 ASP 122 HA -0.16 0.19 0.78 -0.75 4.63 4.68 2k78A2 ASP 122 HB2 0.01 -0.03 0.08 -0.04 2.71 2.74 2k78A2 ASP 122 HB3 -0.02 0.10 -0.04 -0.04 2.70 2.70 2k78A2 GLU 123 H -0.06 0.53 0.28 -0.55 8.60 8.80 2k78A2 GLU 123 HA 0.06 0.09 0.47 -0.75 4.29 4.16 2k78A2 GLU 123 HB2 0.14 -0.05 0.09 -0.04 2.09 2.23 2k78A2 GLU 123 HB3 0.19 0.23 -0.03 -0.04 1.99 2.34 2k78A2 GLU 123 HG2 0.03 -0.14 -0.33 -0.04 2.34 1.86 2k78A2 GLU 123 HG3 0.13 0.00 -0.30 -0.04 2.34 2.13 2k78A2 LYS 124 H 0.08 0.19 0.12 -0.55 8.42 8.25 2k78A2 LYS 124 HA 0.08 0.20 0.42 -0.75 4.32 4.26 2k78A2 LYS 124 HB2 0.05 0.03 0.14 -0.04 1.87 2.04 2k78A2 LYS 124 HB3 0.04 -0.10 -0.14 -0.04 1.79 1.56 2k78A2 LYS 124 HG2 0.04 0.07 -0.13 -0.04 1.46 1.40 2k78A2 LYS 124 HG3 0.05 -0.09 -0.25 -0.04 1.46 1.13 2k78A2 LYS 124 HD2 0.03 0.05 -0.04 -0.04 1.69 1.69 2k78A2 LYS 124 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 2k78A2 LYS 124 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2k78A2 LYS 124 HE3 0.03 -0.03 -0.08 -0.04 2.99 2.88 2k78A2 VAL 125 H 0.08 0.92 0.15 -0.55 8.24 8.84 2k78A2 VAL 125 HA 0.05 0.06 0.47 -0.75 4.13 3.96 2k78A2 VAL 125 HB -0.03 0.09 0.21 -0.04 2.12 2.36 2k78A2 VAL 125 HG13 -0.09 0.00 -0.05 -0.04 0.97 0.79 2k78A2 VAL 125 HG23 -0.00 0.00 -0.04 -0.04 0.95 0.87 2k78A2 ASN 126 H 0.04 0.31 0.22 -0.55 8.53 8.56 2k78A2 ASN 126 HA 0.02 0.02 0.30 -0.75 4.76 4.35 2k78A2 ASN 126 HB2 -0.01 0.21 0.08 -0.04 2.88 3.13 2k78A2 ASN 126 HB3 0.00 -0.01 0.13 -0.04 2.79 2.87 2k78A2 ASN 126 HD21 0.03 0.02 0.09 -0.04 7.03 7.13 2k78A2 ASN 126 HD22 0.03 0.03 -0.03 -0.04 7.74 7.73 2k78A2 GLY 127 H 0.03 0.02 -0.52 -0.55 8.43 7.41 2k78A2 GLY 127 HA2 0.02 -0.04 0.18 -0.51 4.01 3.66 2k78A2 GLY 127 HA3 0.01 0.21 0.72 -0.51 4.01 4.44 2k78A2 LYS 128 H 0.03 -0.18 -0.50 -0.55 8.42 7.22 2k78A2 LYS 128 HA 0.02 0.22 0.73 -0.75 4.32 4.54 2k78A2 LYS 128 HB2 -0.00 0.28 -0.20 -0.04 1.87 1.91 2k78A2 LYS 128 HB3 -0.00 -0.07 0.07 -0.04 1.79 1.75 2k78A2 LYS 128 HG2 0.00 0.16 0.05 -0.04 1.46 1.63 2k78A2 LYS 128 HG3 -0.02 -0.01 -0.08 -0.04 1.46 1.31 2k78A2 LYS 128 HD2 0.01 0.06 -0.03 -0.04 1.69 1.69 2k78A2 LYS 128 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.61 2k78A2 LYS 128 HE2 -0.05 -0.00 -0.03 -0.04 2.99 2.86 2k78A2 LYS 128 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.83 2k78A2 PRO 129 HA 0.07 0.01 0.31 -0.51 4.44 4.32 2k78A2 PRO 129 HB2 0.05 0.03 0.07 -0.04 2.28 2.39 2k78A2 PRO 129 HB3 0.04 0.02 0.01 -0.04 2.02 2.05 2k78A2 PRO 129 HG2 0.03 0.06 0.05 -0.04 2.03 2.13 2k78A2 PRO 129 HG3 0.03 0.02 0.01 -0.04 2.03 2.05 2k78A2 PRO 129 HD2 0.03 0.17 0.14 -0.04 3.68 3.98 2k78A2 PRO 129 HD3 0.03 0.12 -0.11 -0.04 3.65 3.65 2k78A2 PHE 130 H 0.13 0.72 0.47 -0.55 8.34 9.10 2k78A2 PHE 130 HA -0.01 0.14 0.96 -0.75 4.62 4.96 2k78A2 PHE 130 HB2 -0.07 0.06 0.00 -0.04 3.15 3.10 2k78A2 PHE 130 HB3 -0.06 -0.01 0.19 -0.04 3.06 3.14 2k78A2 PHE 130 HD2 -0.12 -0.06 -0.01 -0.04 7.28 7.06 2k78A2 PHE 130 HE2 -0.26 0.01 -0.07 -0.04 7.38 7.02 2k78A2 PHE 130 HZ -1.20 -0.05 -0.12 -0.04 7.32 5.91 2k78A2 LYS 131 H 0.15 0.17 0.14 -0.55 8.42 8.33 2k78A2 LYS 131 HA -0.26 0.19 0.89 -0.75 4.32 4.39 2k78A2 LYS 131 HB2 -0.02 -0.00 0.01 -0.04 1.87 1.82 2k78A2 LYS 131 HB3 0.03 -0.01 0.13 -0.04 1.79 1.90 2k78A2 LYS 131 HG2 -0.01 -0.04 -0.21 -0.04 1.46 1.16 2k78A2 LYS 131 HG3 -0.06 0.04 -0.02 -0.04 1.46 1.38 2k78A2 LYS 131 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.65 2k78A2 LYS 131 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 2k78A2 LYS 131 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2k78A2 LYS 131 HE3 -0.06 -0.00 -0.06 -0.04 2.99 2.82 2k78A2 TYR 132 H -0.20 0.57 0.29 -0.55 8.29 8.39 2k78A2 TYR 132 HA -0.09 0.07 0.71 -0.75 4.56 4.50 2k78A2 TYR 132 HB2 -1.09 0.02 -0.42 -0.04 3.06 1.53 2k78A2 TYR 132 HB3 -0.32 -0.11 0.08 -0.04 2.98 2.59 2k78A2 TYR 132 HD2 0.10 0.11 -0.04 -0.04 7.15 7.28 2k78A2 TYR 132 HE2 0.08 0.00 -0.07 -0.04 6.85 6.82 2k78A2 ASP 133 H -0.30 0.13 -0.03 -0.55 8.40 7.65 2k78A2 ASP 133 HA -0.03 0.35 0.70 -0.75 4.63 4.90 2k78A2 ASP 133 HB2 -0.09 -0.01 0.17 -0.04 2.71 2.74 2k78A2 ASP 133 HB3 0.12 0.18 0.14 -0.04 2.70 3.11 2k78A2 HIS 134 H -0.11 0.32 0.26 -0.55 8.41 8.33 2k78A2 HIS 134 HA -0.11 0.17 0.69 -0.75 4.63 4.62 2k78A2 HIS 134 HB2 -0.10 -0.09 -0.11 -0.04 3.26 2.92 2k78A2 HIS 134 HB3 -0.54 0.01 0.16 -0.04 3.20 2.78 2k78A2 HIS 134 HD2 0.04 -0.04 -0.05 -0.04 6.97 6.87 2k78A2 HIS 134 HE1 -0.02 -0.02 0.06 -0.04 7.75 7.73 2k78A2 HIS 135 H -0.29 0.19 0.21 -0.55 8.41 7.98 2k78A2 HIS 135 HA -0.15 0.13 1.02 -0.75 4.63 4.88 2k78A2 HIS 135 HB2 -0.10 0.03 0.04 -0.04 3.26 3.18 2k78A2 HIS 135 HB3 -0.15 -0.03 0.05 -0.04 3.20 3.02 2k78A2 HIS 135 HD2 -0.07 0.01 -0.13 -0.04 6.97 6.73 2k78A2 HIS 135 HE1 -0.08 -0.00 -0.03 -0.04 7.75 7.60 2k78A2 TYR 136 H -0.13 0.44 0.32 -0.55 8.29 8.37 2k78A2 TYR 136 HA -0.51 0.11 0.68 -0.75 4.56 4.09 2k78A2 TYR 136 HB2 -0.07 0.05 -0.06 -0.04 3.06 2.95 2k78A2 TYR 136 HB3 -0.10 -0.05 0.15 -0.04 2.98 2.95 2k78A2 TYR 136 HD2 -0.14 -0.05 -0.04 -0.04 7.15 6.88 2k78A2 TYR 136 HE2 -0.12 -0.04 -0.03 -0.04 6.85 6.62 2k78A2 ASN 137 H -0.02 0.22 0.26 -0.55 8.53 8.44 2k78A2 ASN 137 HA -0.03 -0.06 0.80 -0.75 4.76 4.71 2k78A2 ASN 137 HB2 -0.53 0.24 0.26 -0.04 2.88 2.81 2k78A2 ASN 137 HB3 -0.15 0.01 0.11 -0.04 2.79 2.72 2k78A2 ASN 137 HD21 -1.15 -0.02 -0.20 -0.04 7.03 5.62 2k78A2 ASN 137 HD22 -0.14 0.02 -0.03 -0.04 7.74 7.55 2k78A2 ILE 138 H -0.12 0.43 0.12 -0.55 8.25 8.13 2k78A2 ILE 138 HA 0.08 0.01 0.73 -0.75 4.18 4.25 2k78A2 ILE 138 HB -0.02 0.03 0.05 -0.04 1.89 1.91 2k78A2 ILE 138 HG12 0.08 -0.10 -0.37 -0.04 1.49 1.06 2k78A2 ILE 138 HG13 -0.04 0.02 -0.21 -0.04 1.21 0.93 2k78A2 ILE 138 HG23 0.07 -0.05 -0.06 -0.04 0.93 0.85 2k78A2 ILE 138 HD13 0.08 0.01 -0.16 -0.04 0.88 0.77 2k78A2 THR 139 H 0.24 0.45 0.23 -0.55 8.28 8.66 2k78A2 THR 139 HA 0.35 0.11 0.80 -0.75 4.39 4.90 2k78A2 THR 139 HB 0.21 -0.09 0.07 -0.04 4.32 4.47 2k78A2 THR 139 HG23 0.11 0.06 -0.15 -0.04 1.22 1.20 2k78A2 TYR 140 H 0.30 0.47 0.43 -0.55 8.29 8.94 2k78A2 TYR 140 HA -0.16 0.15 0.74 -0.75 4.56 4.54 2k78A2 TYR 140 HB2 -0.16 0.09 0.27 -0.04 3.06 3.22 2k78A2 TYR 140 HB3 -0.52 0.01 0.03 -0.04 2.98 2.45 2k78A2 TYR 140 HD2 -0.22 0.02 0.04 -0.04 7.15 6.94 2k78A2 TYR 140 HE2 -0.22 -0.02 -0.10 -0.04 6.85 6.46 2k78A2 LYS 141 H -0.24 0.39 0.27 -0.55 8.42 8.28 2k78A2 LYS 141 HA 0.00 0.28 1.10 -0.75 4.32 4.94 2k78A2 LYS 141 HB2 0.06 -0.01 -0.38 -0.04 1.87 1.50 2k78A2 LYS 141 HB3 0.02 -0.21 0.12 -0.04 1.79 1.67 2k78A2 LYS 141 HG2 0.09 0.21 0.06 -0.04 1.46 1.78 2k78A2 LYS 141 HG3 0.27 -0.07 -0.18 -0.04 1.46 1.43 2k78A2 LYS 141 HD2 0.18 -0.05 -0.12 -0.04 1.69 1.65 2k78A2 LYS 141 HD3 0.10 -0.08 -0.19 -0.04 1.68 1.47 2k78A2 LYS 141 HE2 0.08 0.18 -0.02 -0.04 2.99 3.18 2k78A2 LYS 141 HE3 0.05 -0.07 -0.13 -0.04 2.99 2.80 2k78A2 PHE 142 H 0.07 0.14 -0.11 -0.55 8.34 7.88 2k78A2 PHE 142 HA 0.21 0.12 0.73 -0.75 4.62 4.93 2k78A2 PHE 142 HB2 0.08 -0.10 -0.13 -0.04 3.15 2.96 2k78A2 PHE 142 HB3 0.08 0.10 -0.20 -0.04 3.06 3.00 2k78A2 PHE 142 HD2 0.13 0.05 -0.14 -0.04 7.28 7.28 2k78A2 PHE 142 HE2 -0.00 -0.00 -0.18 -0.04 7.38 7.15 2k78A2 PHE 142 HZ 0.02 0.01 -0.18 -0.04 7.32 7.13 2k78A2 ASN 143 H 0.29 0.86 0.40 -0.55 8.53 9.54 2k78A2 ASN 143 HA 0.10 0.04 0.94 -0.75 4.76 5.09 2k78A2 ASN 143 HB2 0.12 -0.04 0.10 -0.04 2.88 3.02 2k78A2 ASN 143 HB3 0.07 -0.04 0.02 -0.04 2.79 2.80 2k78A2 ASN 143 HD21 0.12 -0.11 -0.70 -0.04 7.03 6.31 2k78A2 ASN 143 HD22 0.06 -0.01 -0.21 -0.04 7.74 7.54 2k78A2 GLY 144 H 0.05 0.19 0.27 -0.55 8.43 8.39 2k78A2 GLY 144 HA2 -0.05 0.01 0.52 -0.51 4.01 3.98 2k78A2 GLY 144 HA3 -0.10 0.05 0.36 -0.51 4.01 3.81 2k78A2 PRO 145 HA -0.03 0.00 0.39 -0.51 4.44 4.30 2k78A2 PRO 145 HB2 -0.04 -0.00 -0.15 -0.04 2.28 2.04 2k78A2 PRO 145 HB3 -0.05 0.03 0.04 -0.04 2.02 2.00 2k78A2 PRO 145 HG2 -0.11 0.03 -0.01 -0.04 2.03 1.89 2k78A2 PRO 145 HG3 -0.13 0.05 0.01 -0.04 2.03 1.92 2k78A2 PRO 145 HD2 -0.22 0.16 0.15 -0.04 3.68 3.73 2k78A2 PRO 145 HD3 -0.17 0.14 0.14 -0.04 3.65 3.72 2k78A2 THR 146 H -0.01 0.02 0.17 -0.55 8.28 7.92 2k78A2 THR 146 HA 0.00 0.19 0.62 -0.75 4.39 4.45 2k78A2 THR 146 HB 0.00 -0.16 0.11 -0.04 4.32 4.23 2k78A2 THR 146 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 2k78A2 ASP 147 H -0.01 -0.09 0.06 -0.55 8.40 7.82 2k78A2 ASP 147 HA -0.01 0.15 0.35 -0.75 4.63 4.37 2k78A2 ASP 147 HB2 -0.00 0.22 -0.55 -0.04 2.71 2.34 2k78A2 ASP 147 HB3 -0.00 -0.17 -0.07 -0.04 2.70 2.42 2k78A2 VAL 148 H -0.00 0.08 0.13 -0.55 8.24 7.90 2k78A2 VAL 148 HA -0.00 0.02 0.33 -0.75 4.13 3.72 2k78A2 VAL 148 HB -0.00 0.34 0.04 -0.04 2.12 2.46 2k78A2 VAL 148 HG13 -0.00 -0.04 0.11 -0.04 0.97 0.99 2k78A2 VAL 148 HG23 -0.01 -0.02 -0.12 -0.04 0.95 0.76 2k78A2 ALA 149 H -0.00 0.10 -0.16 -0.55 8.40 7.80 2k78A2 ALA 149 HA 0.00 0.20 0.44 -0.75 4.34 4.23 2k78A2 ALA 149 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 2k78A2 GLY 150 H 0.00 0.63 -0.32 -0.55 8.43 8.20 2k78A2 GLY 150 HA2 0.00 0.06 0.12 -0.51 4.01 3.68 2k78A2 GLY 150 HA3 0.00 0.18 0.49 -0.51 4.01 4.17