============================================================================= 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 0.840 119.208 3.447 1.960 -99.200 -91.000 TYR 15 0.840 121.476 13.421 -1.790 -99.200 -91.000 TYR 17 0.840 132.255 11.404 1.230 -99.200 -91.000 TYR 28 0.840 125.830 1.942 -10.659 -99.200 -91.000 PHE 29 1.000 125.127 1.190 -3.458 -99.200 -91.000 TYR 35 0.840 114.206 0.456 10.883 -99.200 -91.000 TYR 43 0.840 123.132 -4.279 14.565 -99.200 -91.000 HIS 50 0.900 124.354 -5.433 -13.035 -99.200 -91.000 HIS 52 0.900 132.158 -9.076 -13.742 -99.200 -91.000 TRP 53 1.040 130.032 -3.196 -13.847 -99.200 -91.000 TRP6 53 1.020 128.570 -1.596 -14.869 -99.200 -91.000 HIS 62 0.900 130.927 -1.891 9.386 -99.200 -91.000 PHE 80 1.000 127.002 -1.930 4.917 -99.200 -91.000 TYR 96 0.840 139.898 -5.970 -8.352 -99.200 -91.000 PHE 106 1.000 137.198 0.237 -16.413 -99.200 -91.000 TYR 108 0.840 136.356 1.646 -11.019 -99.200 -91.000 HIS 110 0.900 142.309 3.424 -6.547 -99.200 -91.000 HIS 111 0.900 140.560 0.959 -1.764 -99.200 -91.000 TYR 112 0.840 136.416 4.940 -7.110 -99.200 -91.000 TYR 116 0.840 126.546 4.872 2.304 -99.200 -91.000 PHE 118 1.000 122.255 4.866 6.661 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k78A19 SER 25 H -0.00 0.07 0.05 -0.55 8.46 8.03 2k78A19 SER 25 HA -0.00 -0.00 0.20 -0.75 4.49 3.93 2k78A19 SER 25 HB2 -0.00 0.00 0.03 -0.04 3.95 3.94 2k78A19 SER 25 HB3 -0.00 -0.00 0.03 -0.04 3.93 3.92 2k78A19 ALA 26 H 0.00 0.10 -0.02 -0.55 8.40 7.94 2k78A19 ALA 26 HA 0.00 0.20 0.93 -0.75 4.34 4.72 2k78A19 ALA 26 HB3 0.00 0.01 0.07 -0.04 1.41 1.45 2k78A19 ASN 27 H 0.00 0.22 0.02 -0.55 8.53 8.23 2k78A19 ASN 27 HA 0.01 0.01 0.30 -0.75 4.76 4.33 2k78A19 ASN 27 HB2 0.00 -0.05 -0.60 -0.04 2.88 2.19 2k78A19 ASN 27 HB3 0.01 0.05 0.31 -0.04 2.79 3.12 2k78A19 ASN 27 HD21 0.01 0.02 -0.04 -0.04 7.03 6.98 2k78A19 ASN 27 HD22 0.01 -0.01 0.01 -0.04 7.74 7.71 2k78A19 ALA 28 H 0.00 0.16 -0.18 -0.55 8.40 7.83 2k78A19 ALA 28 HA 0.01 0.10 0.72 -0.75 4.34 4.42 2k78A19 ALA 28 HB3 0.00 0.03 -0.19 -0.04 1.41 1.22 2k78A19 ALA 29 H 0.01 0.10 -0.00 -0.55 8.40 7.96 2k78A19 ALA 29 HA -0.01 0.18 0.54 -0.75 4.34 4.30 2k78A19 ALA 29 HB3 0.00 0.02 -0.01 -0.04 1.41 1.38 2k78A19 ASP 30 H 0.02 0.12 0.12 -0.55 8.40 8.11 2k78A19 ASP 30 HA 0.04 -0.03 0.35 -0.75 4.63 4.23 2k78A19 ASP 30 HB2 0.01 0.27 0.22 -0.04 2.71 3.17 2k78A19 ASP 30 HB3 0.03 -0.02 0.10 -0.04 2.70 2.77 2k78A19 SER 31 H -0.09 0.03 -0.42 -0.55 8.46 7.44 2k78A19 SER 31 HA -0.42 0.28 0.82 -0.75 4.49 4.41 2k78A19 SER 31 HB2 -0.09 0.14 -0.26 -0.04 3.95 3.69 2k78A19 SER 31 HB3 -0.10 -0.05 -0.03 -0.04 3.93 3.71 2k78A19 GLY 32 H -1.02 0.71 0.30 -0.55 8.43 7.87 2k78A19 GLY 32 HA2 -0.13 0.10 0.45 -0.51 4.01 3.92 2k78A19 GLY 32 HA3 -0.12 0.01 0.31 -0.51 4.01 3.70 2k78A19 THR 33 H 0.09 0.14 0.14 -0.55 8.28 8.11 2k78A19 THR 33 HA 0.12 0.22 0.80 -0.75 4.39 4.78 2k78A19 THR 33 HB 0.12 0.03 0.04 -0.04 4.32 4.46 2k78A19 THR 33 HG23 0.07 0.02 -0.14 -0.04 1.22 1.12 2k78A19 LEU 34 H 0.31 0.36 0.37 -0.55 8.37 8.87 2k78A19 LEU 34 HA 0.08 0.11 0.76 -0.75 4.35 4.55 2k78A19 LEU 34 HB2 -0.34 -0.06 -0.00 -0.04 1.64 1.20 2k78A19 LEU 34 HB3 0.22 -0.04 0.06 -0.04 1.64 1.84 2k78A19 LEU 34 HG 0.07 0.29 -0.07 -0.04 1.64 1.88 2k78A19 LEU 34 HD13 -0.10 -0.03 -0.31 -0.04 0.93 0.45 2k78A19 LEU 34 HD23 0.27 -0.08 -0.37 -0.04 0.89 0.67 2k78A19 ASN 35 H 0.09 0.33 0.30 -0.55 8.53 8.70 2k78A19 ASN 35 HA 0.20 0.02 0.64 -0.75 4.76 4.87 2k78A19 ASN 35 HB2 0.08 0.06 0.28 -0.04 2.88 3.26 2k78A19 ASN 35 HB3 0.09 -0.01 0.06 -0.04 2.79 2.89 2k78A19 ASN 35 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 2k78A19 ASN 35 HD22 0.06 0.00 0.02 -0.04 7.74 7.77 2k78A19 TYR 36 H 0.33 0.22 0.32 -0.55 8.29 8.60 2k78A19 TYR 36 HA -0.03 0.30 0.65 -0.75 4.56 4.72 2k78A19 TYR 36 HB2 -0.31 0.06 -0.03 -0.04 3.06 2.74 2k78A19 TYR 36 HB3 0.14 -0.02 -0.56 -0.04 2.98 2.49 2k78A19 TYR 36 HD2 -0.13 -0.04 0.01 -0.04 7.15 6.94 2k78A19 TYR 36 HE2 0.10 -0.05 -0.14 -0.04 6.85 6.71 2k78A19 GLU 37 H -0.25 0.34 0.22 -0.55 8.60 8.37 2k78A19 GLU 37 HA -0.64 0.21 0.59 -0.75 4.29 3.69 2k78A19 GLU 37 HB2 -0.19 -0.01 -0.35 -0.04 2.09 1.50 2k78A19 GLU 37 HB3 -0.39 -0.08 -0.09 -0.04 1.99 1.39 2k78A19 GLU 37 HG2 -0.37 -0.07 0.04 -0.04 2.34 1.90 2k78A19 GLU 37 HG3 -0.32 0.14 0.18 -0.04 2.34 2.31 2k78A19 VAL 38 H -0.39 0.20 0.03 -0.55 8.24 7.53 2k78A19 VAL 38 HA -0.34 0.23 0.77 -0.75 4.13 4.03 2k78A19 VAL 38 HB -0.29 -0.06 -0.02 -0.04 2.12 1.71 2k78A19 VAL 38 HG13 -0.69 0.10 -0.16 -0.04 0.97 0.18 2k78A19 VAL 38 HG23 -0.10 -0.01 -0.09 -0.04 0.95 0.71 2k78A19 TYR 39 H 0.02 0.12 -0.06 -0.55 8.29 7.82 2k78A19 TYR 39 HA -0.04 0.04 0.47 -0.75 4.56 4.28 2k78A19 TYR 39 HB2 -0.05 -0.03 -0.04 -0.04 3.06 2.90 2k78A19 TYR 39 HB3 -0.03 0.12 -0.23 -0.04 2.98 2.80 2k78A19 TYR 39 HD2 -0.05 -0.14 -0.38 -0.04 7.15 6.53 2k78A19 TYR 39 HE2 -0.04 0.03 -0.01 -0.04 6.85 6.79 2k78A19 LYS 40 H 0.17 0.15 -0.24 -0.55 8.42 7.94 2k78A19 LYS 40 HA 0.09 0.00 0.46 -0.75 4.32 4.12 2k78A19 LYS 40 HB2 0.08 0.04 0.17 -0.04 1.87 2.12 2k78A19 LYS 40 HB3 0.08 -0.04 0.01 -0.04 1.79 1.81 2k78A19 LYS 40 HG2 0.06 0.06 0.00 -0.04 1.46 1.54 2k78A19 LYS 40 HG3 0.09 0.15 0.01 -0.04 1.46 1.67 2k78A19 LYS 40 HD2 0.04 -0.29 0.11 -0.04 1.69 1.51 2k78A19 LYS 40 HD3 0.03 0.09 0.01 -0.04 1.68 1.77 2k78A19 LYS 40 HE2 0.04 0.08 0.06 -0.04 2.99 3.14 2k78A19 LYS 40 HE3 0.09 -0.10 0.20 -0.04 2.99 3.14 2k78A19 TYR 41 H 0.23 0.14 0.19 -0.55 8.29 8.30 2k78A19 TYR 41 HA 0.02 0.03 0.35 -0.75 4.56 4.20 2k78A19 TYR 41 HB2 0.04 0.10 0.09 -0.04 3.06 3.25 2k78A19 TYR 41 HB3 0.04 0.04 -0.06 -0.04 2.98 2.96 2k78A19 TYR 41 HD2 0.02 -0.04 -0.18 -0.04 7.15 6.91 2k78A19 TYR 41 HE2 0.04 0.05 -0.14 -0.04 6.85 6.75 2k78A19 ASN 42 H -0.27 0.13 0.15 -0.55 8.53 7.99 2k78A19 ASN 42 HA -0.08 0.00 0.33 -0.75 4.76 4.26 2k78A19 ASN 42 HB2 0.05 -0.11 -0.49 -0.04 2.88 2.29 2k78A19 ASN 42 HB3 0.04 0.14 0.16 -0.04 2.79 3.09 2k78A19 ASN 42 HD21 0.04 0.01 -0.01 -0.04 7.03 7.03 2k78A19 ASN 42 HD22 0.01 -0.01 0.02 -0.04 7.74 7.73 2k78A19 THR 43 H -0.01 0.28 -0.59 -0.55 8.28 7.42 2k78A19 THR 43 HA -0.02 0.19 0.73 -0.75 4.39 4.53 2k78A19 THR 43 HB 0.02 0.05 0.03 -0.04 4.32 4.38 2k78A19 THR 43 HG23 0.05 0.02 -0.52 -0.04 1.22 0.73 2k78A19 ASN 44 H -0.01 0.16 0.09 -0.55 8.53 8.23 2k78A19 ASN 44 HA -0.22 0.18 0.78 -0.75 4.76 4.74 2k78A19 ASN 44 HB2 -0.24 0.01 0.15 -0.04 2.88 2.75 2k78A19 ASN 44 HB3 -0.14 0.06 -0.14 -0.04 2.79 2.52 2k78A19 ASN 44 HD21 -0.06 0.03 -0.10 -0.04 7.03 6.86 2k78A19 ASN 44 HD22 -0.04 0.04 -0.03 -0.04 7.74 7.66 2k78A19 ASP 45 H 0.11 0.13 -0.01 -0.55 8.40 8.08 2k78A19 ASP 45 HA 0.37 0.19 0.90 -0.75 4.63 5.33 2k78A19 ASP 45 HB2 0.06 -0.06 -0.15 -0.04 2.71 2.52 2k78A19 ASP 45 HB3 0.07 0.03 0.04 -0.04 2.70 2.80 2k78A19 THR 46 H 0.07 0.20 0.09 -0.55 8.28 8.09 2k78A19 THR 46 HA -0.05 -0.08 0.48 -0.75 4.39 3.98 2k78A19 THR 46 HB -0.10 0.03 0.00 -0.04 4.32 4.21 2k78A19 THR 46 HG23 -0.46 -0.01 0.02 -0.04 1.22 0.73 2k78A19 SER 47 H 0.02 -0.12 0.27 -0.55 8.46 8.09 2k78A19 SER 47 HA 0.02 0.28 0.92 -0.75 4.49 4.94 2k78A19 SER 47 HB2 0.04 0.04 0.05 -0.04 3.95 4.04 2k78A19 SER 47 HB3 0.02 -0.02 -0.00 -0.04 3.93 3.89 2k78A19 ILE 48 H 0.04 -0.17 0.13 -0.55 8.25 7.70 2k78A19 ILE 48 HA 0.11 0.32 0.84 -0.75 4.18 4.69 2k78A19 ILE 48 HB 0.01 -0.11 0.12 -0.04 1.89 1.87 2k78A19 ILE 48 HG12 -0.08 0.03 -0.04 -0.04 1.49 1.36 2k78A19 ILE 48 HG13 -0.00 0.21 0.00 -0.04 1.21 1.38 2k78A19 ILE 48 HG23 -0.09 0.01 -0.10 -0.04 0.93 0.71 2k78A19 ILE 48 HD13 -0.00 -0.00 -0.20 -0.04 0.88 0.63 2k78A19 ALA 49 H 0.07 0.16 0.13 -0.55 8.40 8.21 2k78A19 ALA 49 HA 0.20 0.13 0.29 -0.75 4.34 4.21 2k78A19 ALA 49 HB3 0.27 0.03 0.03 -0.04 1.41 1.69 2k78A19 ASN 50 H 0.09 -0.15 -0.68 -0.55 8.53 7.25 2k78A19 ASN 50 HA 0.05 0.08 0.38 -0.75 4.76 4.52 2k78A19 ASN 50 HB2 -0.08 0.04 0.07 -0.04 2.88 2.87 2k78A19 ASN 50 HB3 -0.05 -0.16 0.03 -0.04 2.79 2.57 2k78A19 ASN 50 HD21 0.02 -0.41 -0.51 -0.04 7.03 6.10 2k78A19 ASN 50 HD22 0.01 0.17 -0.46 -0.04 7.74 7.42 2k78A19 ASP 51 H 0.15 0.71 -0.45 -0.55 8.40 8.27 2k78A19 ASP 51 HA -0.19 0.15 0.69 -0.75 4.63 4.53 2k78A19 ASP 51 HB2 -0.12 0.15 0.05 -0.04 2.71 2.76 2k78A19 ASP 51 HB3 -0.69 -0.02 0.11 -0.04 2.70 2.06 2k78A19 TYR 52 H 0.05 0.44 -0.27 -0.55 8.29 7.95 2k78A19 TYR 52 HA -0.10 0.15 0.74 -0.75 4.56 4.60 2k78A19 TYR 52 HB2 -0.59 -0.00 0.02 -0.04 3.06 2.44 2k78A19 TYR 52 HB3 -0.29 0.03 0.16 -0.04 2.98 2.83 2k78A19 TYR 52 HD2 0.02 0.00 -0.12 -0.04 7.15 7.01 2k78A19 TYR 52 HE2 0.27 -0.01 -0.10 -0.04 6.85 6.96 2k78A19 PHE 53 H 0.07 0.15 -0.07 -0.55 8.34 7.94 2k78A19 PHE 53 HA 0.17 0.27 0.97 -0.75 4.62 5.27 2k78A19 PHE 53 HB2 0.06 -0.03 0.10 -0.04 3.15 3.24 2k78A19 PHE 53 HB3 0.15 0.03 0.00 -0.04 3.06 3.20 2k78A19 PHE 53 HD2 0.16 0.17 0.03 -0.04 7.28 7.59 2k78A19 PHE 53 HE2 0.17 -0.08 -0.07 -0.04 7.38 7.35 2k78A19 PHE 53 HZ 0.18 -0.01 -0.07 -0.04 7.32 7.39 2k78A19 ASN 54 H 0.25 0.14 0.05 -0.55 8.53 8.42 2k78A19 ASN 54 HA 0.10 0.07 0.45 -0.75 4.76 4.63 2k78A19 ASN 54 HB2 0.14 -0.05 0.08 -0.04 2.88 3.02 2k78A19 ASN 54 HB3 0.14 0.07 -0.05 -0.04 2.79 2.91 2k78A19 ASN 54 HD21 0.07 0.03 0.00 -0.04 7.03 7.09 2k78A19 ASN 54 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 2k78A19 LYS 55 H 0.10 0.19 0.23 -0.55 8.42 8.39 2k78A19 LYS 55 HA 0.37 0.11 0.59 -0.75 4.32 4.63 2k78A19 LYS 55 HB2 0.04 -0.04 0.03 -0.04 1.87 1.86 2k78A19 LYS 55 HB3 0.10 -0.04 0.10 -0.04 1.79 1.91 2k78A19 LYS 55 HG2 -0.43 0.20 0.09 -0.04 1.46 1.27 2k78A19 LYS 55 HG3 0.05 0.26 -0.15 -0.04 1.46 1.58 2k78A19 LYS 55 HD2 -0.01 0.07 -0.18 -0.04 1.69 1.53 2k78A19 LYS 55 HD3 -0.16 -0.09 0.02 -0.04 1.68 1.41 2k78A19 LYS 55 HE2 -0.56 -0.15 -0.06 -0.04 2.99 2.18 2k78A19 LYS 55 HE3 -0.04 0.08 -0.19 -0.04 2.99 2.79 2k78A19 PRO 56 HA 0.39 0.08 0.43 -0.51 4.44 4.83 2k78A19 PRO 56 HB2 0.21 0.37 0.04 -0.04 2.28 2.86 2k78A19 PRO 56 HB3 0.20 -0.08 0.12 -0.04 2.02 2.21 2k78A19 PRO 56 HG2 0.13 0.01 -0.08 -0.04 2.03 2.05 2k78A19 PRO 56 HG3 0.11 0.01 0.00 -0.04 2.03 2.11 2k78A19 PRO 56 HD2 0.10 0.07 0.21 -0.04 3.68 4.02 2k78A19 PRO 56 HD3 0.10 0.08 0.25 -0.04 3.65 4.04 2k78A19 ALA 57 H 0.15 0.27 0.23 -0.55 8.40 8.50 2k78A19 ALA 57 HA 0.04 0.17 0.81 -0.75 4.34 4.60 2k78A19 ALA 57 HB3 -0.91 0.00 0.03 -0.04 1.41 0.49 2k78A19 LYS 58 H 0.01 0.38 0.25 -0.55 8.42 8.50 2k78A19 LYS 58 HA 0.04 0.19 0.97 -0.75 4.32 4.77 2k78A19 LYS 58 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 2k78A19 LYS 58 HB3 -0.02 -0.08 0.13 -0.04 1.79 1.78 2k78A19 LYS 58 HG2 -0.05 0.09 -0.24 -0.04 1.46 1.21 2k78A19 LYS 58 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2k78A19 LYS 58 HD2 -0.05 -0.05 -0.08 -0.04 1.69 1.47 2k78A19 LYS 58 HD3 -0.11 0.02 -0.13 -0.04 1.68 1.42 2k78A19 LYS 58 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2k78A19 LYS 58 HE3 -0.04 0.00 -0.09 -0.04 2.99 2.81 2k78A19 TYR 59 H 0.13 0.49 0.44 -0.55 8.29 8.80 2k78A19 TYR 59 HA -0.02 0.16 0.91 -0.75 4.56 4.85 2k78A19 TYR 59 HB2 -0.04 0.10 0.11 -0.04 3.06 3.19 2k78A19 TYR 59 HB3 -0.01 -0.04 0.05 -0.04 2.98 2.94 2k78A19 TYR 59 HD2 -0.00 0.00 -0.20 -0.04 7.15 6.91 2k78A19 TYR 59 HE2 0.01 -0.02 -0.39 -0.04 6.85 6.41 2k78A19 ILE 60 H 0.13 0.47 0.23 -0.55 8.25 8.54 2k78A19 ILE 60 HA -0.17 0.19 0.77 -0.75 4.18 4.22 2k78A19 ILE 60 HB -0.07 0.05 -0.04 -0.04 1.89 1.79 2k78A19 ILE 60 HG12 0.26 -0.15 -0.28 -0.04 1.49 1.27 2k78A19 ILE 60 HG13 0.04 0.33 0.24 -0.04 1.21 1.79 2k78A19 ILE 60 HG23 0.13 -0.04 -0.18 -0.04 0.93 0.80 2k78A19 ILE 60 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.76 2k78A19 LYS 61 H 0.03 0.84 0.45 -0.55 8.42 9.19 2k78A19 LYS 61 HA -0.05 0.21 1.15 -0.75 4.32 4.87 2k78A19 LYS 61 HB2 0.04 -0.14 0.10 -0.04 1.87 1.83 2k78A19 LYS 61 HB3 -0.01 0.05 0.25 -0.04 1.79 2.04 2k78A19 LYS 61 HG2 0.07 0.12 -0.26 -0.04 1.46 1.35 2k78A19 LYS 61 HG3 0.19 -0.10 -0.43 -0.04 1.46 1.07 2k78A19 LYS 61 HD2 0.04 0.00 -0.06 -0.04 1.69 1.63 2k78A19 LYS 61 HD3 0.15 0.02 -0.14 -0.04 1.68 1.67 2k78A19 LYS 61 HE2 0.18 -0.06 -0.07 -0.04 2.99 2.99 2k78A19 LYS 61 HE3 0.07 -0.03 0.01 -0.04 2.99 3.00 2k78A19 LYS 62 H -0.01 0.45 0.12 -0.55 8.42 8.42 2k78A19 LYS 62 HA 0.04 0.11 0.60 -0.75 4.32 4.31 2k78A19 LYS 62 HB2 0.16 -0.06 -0.29 -0.04 1.87 1.64 2k78A19 LYS 62 HB3 0.08 0.04 0.13 -0.04 1.79 1.99 2k78A19 LYS 62 HG2 0.05 -0.03 0.06 -0.04 1.46 1.50 2k78A19 LYS 62 HG3 0.10 0.29 -0.04 -0.04 1.46 1.77 2k78A19 LYS 62 HD2 0.14 -0.02 -0.15 -0.04 1.69 1.62 2k78A19 LYS 62 HD3 0.10 -0.01 -0.07 -0.04 1.68 1.66 2k78A19 LYS 62 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2k78A19 LYS 62 HE3 0.00 0.00 -0.05 -0.04 2.99 2.91 2k78A19 ASN 63 H 0.01 0.08 0.06 -0.55 8.53 8.13 2k78A19 ASN 63 HA 0.00 -0.05 0.42 -0.75 4.76 4.38 2k78A19 ASN 63 HB2 0.01 0.07 -0.57 -0.04 2.88 2.35 2k78A19 ASN 63 HB3 0.01 0.06 0.21 -0.04 2.79 3.02 2k78A19 ASN 63 HD21 0.00 0.00 0.04 -0.04 7.03 7.04 2k78A19 ASN 63 HD22 0.01 -0.01 0.04 -0.04 7.74 7.73 2k78A19 GLY 64 H -0.02 0.04 0.12 -0.55 8.43 8.03 2k78A19 GLY 64 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 2k78A19 GLY 64 HA3 -0.02 0.18 0.62 -0.51 4.01 4.29 2k78A19 LYS 65 H -0.06 -0.05 -0.13 -0.55 8.42 7.63 2k78A19 LYS 65 HA -0.16 0.13 0.52 -0.75 4.32 4.06 2k78A19 LYS 65 HB2 -0.16 -0.01 -0.11 -0.04 1.87 1.55 2k78A19 LYS 65 HB3 -0.06 0.16 -0.03 -0.04 1.79 1.82 2k78A19 LYS 65 HG2 -0.01 0.11 -1.01 -0.04 1.46 0.51 2k78A19 LYS 65 HG3 -0.00 -0.43 -0.34 -0.04 1.46 0.64 2k78A19 LYS 65 HD2 0.05 0.22 0.02 -0.04 1.69 1.94 2k78A19 LYS 65 HD3 0.14 -0.09 -0.12 -0.04 1.68 1.57 2k78A19 LYS 65 HE2 0.04 -0.03 -0.08 -0.04 2.99 2.88 2k78A19 LYS 65 HE3 0.02 0.07 -0.07 -0.04 2.99 2.97 2k78A19 LEU 66 H -0.60 0.29 0.21 -0.55 8.37 7.73 2k78A19 LEU 66 HA -0.48 0.09 0.71 -0.75 4.35 3.91 2k78A19 LEU 66 HB2 -0.07 0.17 0.16 -0.04 1.64 1.86 2k78A19 LEU 66 HB3 -0.13 -0.04 -0.21 -0.04 1.64 1.22 2k78A19 LEU 66 HG -0.23 0.16 -0.16 -0.04 1.64 1.36 2k78A19 LEU 66 HD13 -0.08 -0.02 -0.20 -0.04 0.93 0.59 2k78A19 LEU 66 HD23 -0.17 -0.06 -0.11 -0.04 0.89 0.52 2k78A19 TYR 67 H -0.02 0.56 0.35 -0.55 8.29 8.63 2k78A19 TYR 67 HA -0.06 0.14 1.05 -0.75 4.56 4.94 2k78A19 TYR 67 HB2 -0.03 -0.05 0.01 -0.04 3.06 2.94 2k78A19 TYR 67 HB3 -0.02 0.03 -0.17 -0.04 2.98 2.77 2k78A19 TYR 67 HD2 -0.02 0.02 -0.17 -0.04 7.15 6.94 2k78A19 TYR 67 HE2 -0.02 0.03 -0.22 -0.04 6.85 6.61 2k78A19 VAL 68 H 0.15 0.12 0.30 -0.55 8.24 8.26 2k78A19 VAL 68 HA 0.06 0.15 0.75 -0.75 4.13 4.34 2k78A19 VAL 68 HB -0.13 0.00 -0.43 -0.04 2.12 1.52 2k78A19 VAL 68 HG13 0.12 -0.00 -0.32 -0.04 0.97 0.73 2k78A19 VAL 68 HG23 -0.05 0.02 -0.03 -0.04 0.95 0.86 2k78A19 GLN 69 H 0.03 0.85 0.37 -0.55 8.47 9.17 2k78A19 GLN 69 HA -0.01 0.28 0.89 -0.75 4.36 4.77 2k78A19 GLN 69 HB2 -0.01 -0.03 -0.03 -0.04 2.15 2.03 2k78A19 GLN 69 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2k78A19 GLN 69 HG2 0.02 -0.13 0.32 -0.04 2.40 2.57 2k78A19 GLN 69 HG3 0.04 0.01 -0.25 -0.04 2.39 2.15 2k78A19 GLN 69 HE21 0.03 0.00 -0.09 -0.04 6.97 6.87 2k78A19 GLN 69 HE22 0.01 0.02 -0.07 -0.04 7.69 7.61 2k78A19 ILE 70 H 0.13 0.63 0.41 -0.55 8.25 8.87 2k78A19 ILE 70 HA 0.19 0.16 0.91 -0.75 4.18 4.69 2k78A19 ILE 70 HB 0.55 0.05 -0.01 -0.04 1.89 2.44 2k78A19 ILE 70 HG12 0.12 0.02 -0.09 -0.04 1.49 1.50 2k78A19 ILE 70 HG13 0.32 0.03 0.04 -0.04 1.21 1.55 2k78A19 ILE 70 HG23 0.40 -0.01 -0.25 -0.04 0.93 1.03 2k78A19 ILE 70 HD13 0.21 -0.01 -0.18 -0.04 0.88 0.86 2k78A19 THR 71 H 0.29 0.21 0.15 -0.55 8.28 8.38 2k78A19 THR 71 HA 0.17 0.14 0.82 -0.75 4.39 4.76 2k78A19 THR 71 HB 0.23 0.04 0.17 -0.04 4.32 4.72 2k78A19 THR 71 HG23 0.15 -0.02 -0.15 -0.04 1.22 1.16 2k78A19 VAL 72 H 0.17 1.02 0.44 -0.55 8.24 9.33 2k78A19 VAL 72 HA 0.31 0.19 0.81 -0.75 4.13 4.69 2k78A19 VAL 72 HB 0.15 -0.14 -0.10 -0.04 2.12 1.99 2k78A19 VAL 72 HG13 0.23 0.01 -0.21 -0.04 0.97 0.96 2k78A19 VAL 72 HG23 0.25 -0.00 -0.47 -0.04 0.95 0.69 2k78A19 ASN 73 H 0.04 0.40 0.22 -0.55 8.53 8.64 2k78A19 ASN 73 HA 0.03 0.11 0.83 -0.75 4.76 4.98 2k78A19 ASN 73 HB2 0.04 0.11 0.01 -0.04 2.88 3.01 2k78A19 ASN 73 HB3 0.15 -0.00 0.10 -0.04 2.79 2.99 2k78A19 ASN 73 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.89 2k78A19 ASN 73 HD22 -0.00 -0.00 0.00 -0.04 7.74 7.69 2k78A19 HIS 74 H -0.16 0.45 0.22 -0.55 8.41 8.38 2k78A19 HIS 74 HA -0.05 -0.03 0.42 -0.75 4.63 4.23 2k78A19 HIS 74 HB2 0.04 0.20 -0.36 -0.04 3.26 3.10 2k78A19 HIS 74 HB3 -0.17 -0.16 0.11 -0.04 3.20 2.93 2k78A19 HIS 74 HD2 -0.10 0.01 -0.05 -0.04 6.97 6.78 2k78A19 HIS 74 HE1 -0.24 -0.00 0.03 -0.04 7.75 7.49 2k78A19 SER 75 H 0.05 0.07 -0.05 -0.55 8.46 7.98 2k78A19 SER 75 HA 0.15 0.23 0.34 -0.75 4.49 4.45 2k78A19 SER 75 HB2 0.06 -0.13 0.07 -0.04 3.95 3.91 2k78A19 SER 75 HB3 0.11 0.07 -0.07 -0.04 3.93 3.99 2k78A19 HIS 76 H 0.22 -0.04 -0.12 -0.55 8.41 7.92 2k78A19 HIS 76 HA 0.16 0.08 0.32 -0.75 4.63 4.43 2k78A19 HIS 76 HB2 0.06 -0.07 0.11 -0.04 3.26 3.33 2k78A19 HIS 76 HB3 0.08 -0.01 -0.03 -0.04 3.20 3.20 2k78A19 HIS 76 HD2 0.13 0.04 0.06 -0.04 6.97 7.15 2k78A19 HIS 76 HE1 0.12 0.01 0.01 -0.04 7.75 7.85 2k78A19 TRP 77 H 0.36 0.02 -0.50 -0.55 7.97 7.30 2k78A19 TRP 77 HA -0.02 0.04 0.49 -0.75 4.62 4.37 2k78A19 TRP 77 HB2 0.07 0.10 0.11 -0.04 3.23 3.47 2k78A19 TRP 77 HB3 -0.08 -0.01 -0.05 -0.04 3.23 3.04 2k78A19 TRP 77 HD1 -0.06 0.05 -0.37 -0.04 7.22 6.80 2k78A19 TRP 77 HE1 -0.01 -0.03 -0.09 -0.04 10.20 10.03 2k78A19 TRP 77 HE3 0.06 0.05 -0.04 -0.04 7.59 7.62 2k78A19 TRP 77 HZ2 -0.07 -0.02 -0.05 -0.04 7.44 7.26 2k78A19 TRP 77 HZ3 0.14 0.03 -0.04 -0.04 7.13 7.22 2k78A19 TRP 77 HH2 -0.08 -0.00 -0.03 -0.04 7.19 7.04 2k78A19 ILE 78 H 0.30 0.39 0.03 -0.55 8.25 8.42 2k78A19 ILE 78 HA 0.18 0.00 0.75 -0.75 4.18 4.36 2k78A19 ILE 78 HB 0.12 -0.00 0.11 -0.04 1.89 2.08 2k78A19 ILE 78 HG12 0.23 -0.07 -0.18 -0.04 1.49 1.42 2k78A19 ILE 78 HG13 0.21 0.04 0.11 -0.04 1.21 1.53 2k78A19 ILE 78 HG23 0.18 0.01 -0.00 -0.04 0.93 1.08 2k78A19 ILE 78 HD13 0.28 -0.02 -0.04 -0.04 0.88 1.05 2k78A19 THR 79 H 0.19 0.24 0.31 -0.55 8.28 8.48 2k78A19 THR 79 HA 0.15 0.20 0.56 -0.75 4.39 4.54 2k78A19 THR 79 HB 0.21 -0.12 -0.14 -0.04 4.32 4.23 2k78A19 THR 79 HG23 0.13 0.01 -0.35 -0.04 1.22 0.97 2k78A19 GLY 80 H 0.18 0.35 0.13 -0.55 8.43 8.55 2k78A19 GLY 80 HA2 0.17 0.06 0.23 -0.51 4.01 3.96 2k78A19 GLY 80 HA3 0.13 0.04 0.40 -0.51 4.01 4.08 2k78A19 MET 81 H 0.20 0.21 0.19 -0.55 8.47 8.52 2k78A19 MET 81 HA 0.18 0.07 0.86 -0.75 4.52 4.88 2k78A19 MET 81 HB2 0.35 -0.08 -0.26 -0.04 2.15 2.11 2k78A19 MET 81 HB3 0.12 0.02 -0.10 -0.04 2.03 2.03 2k78A19 MET 81 HG2 0.16 0.10 0.13 -0.04 2.63 2.99 2k78A19 MET 81 HG3 0.34 0.14 0.03 -0.04 2.56 3.02 2k78A19 MET 81 HE3 -0.32 -0.00 -0.14 -0.04 2.10 1.59 2k78A19 SER 82 H 0.02 0.70 0.31 -0.55 8.46 8.95 2k78A19 SER 82 HA 0.15 0.24 0.73 -0.75 4.49 4.85 2k78A19 SER 82 HB2 0.06 -0.13 -0.11 -0.04 3.95 3.74 2k78A19 SER 82 HB3 0.08 0.15 -0.13 -0.04 3.93 4.00 2k78A19 ILE 83 H 0.27 0.44 0.23 -0.55 8.25 8.64 2k78A19 ILE 83 HA -0.09 0.09 1.03 -0.75 4.18 4.45 2k78A19 ILE 83 HB -0.40 0.01 0.00 -0.04 1.89 1.47 2k78A19 ILE 83 HG12 -0.77 -0.00 -0.04 -0.04 1.49 0.65 2k78A19 ILE 83 HG13 -0.90 -0.01 -0.39 -0.04 1.21 -0.13 2k78A19 ILE 83 HG23 -0.13 0.01 -0.21 -0.04 0.93 0.56 2k78A19 ILE 83 HD13 -0.94 0.01 -0.15 -0.04 0.88 -0.25 2k78A19 GLU 84 H 0.02 0.31 0.13 -0.55 8.60 8.51 2k78A19 GLU 84 HA 0.01 0.01 0.39 -0.75 4.29 3.94 2k78A19 GLU 84 HB2 -0.14 0.03 -0.61 -0.04 2.09 1.33 2k78A19 GLU 84 HB3 -0.14 0.02 0.22 -0.04 1.99 2.06 2k78A19 GLU 84 HG2 -0.04 -0.06 0.09 -0.04 2.34 2.29 2k78A19 GLU 84 HG3 -0.10 0.04 0.19 -0.04 2.34 2.44 2k78A19 GLY 85 H 0.07 -0.03 -0.65 -0.55 8.43 7.27 2k78A19 GLY 85 HA2 0.06 -0.03 0.18 -0.51 4.01 3.71 2k78A19 GLY 85 HA3 0.05 0.15 0.69 -0.51 4.01 4.39 2k78A19 HIS 86 H 0.28 0.18 -0.07 -0.55 8.41 8.26 2k78A19 HIS 86 HA 0.04 0.14 0.83 -0.75 4.63 4.88 2k78A19 HIS 86 HB2 0.05 -0.05 0.10 -0.04 3.26 3.32 2k78A19 HIS 86 HB3 0.05 0.03 -0.27 -0.04 3.20 2.96 2k78A19 HIS 86 HD2 0.06 -0.07 0.00 -0.04 6.97 6.92 2k78A19 HIS 86 HE1 0.67 -0.16 0.16 -0.04 7.75 8.37 2k78A19 LYS 87 H -0.08 0.08 0.14 -0.55 8.42 8.02 2k78A19 LYS 87 HA -0.02 0.10 0.51 -0.75 4.32 4.16 2k78A19 LYS 87 HB2 -0.08 -0.03 0.17 -0.04 1.87 1.89 2k78A19 LYS 87 HB3 -0.08 0.10 0.18 -0.04 1.79 1.95 2k78A19 LYS 87 HG2 -0.00 0.02 0.07 -0.04 1.46 1.50 2k78A19 LYS 87 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2k78A19 LYS 87 HD2 0.01 0.01 -0.02 -0.04 1.69 1.64 2k78A19 LYS 87 HD3 0.00 -0.04 -0.00 -0.04 1.68 1.59 2k78A19 LYS 87 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.98 2k78A19 LYS 87 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 2k78A19 GLU 88 H -0.02 0.08 0.25 -0.55 8.60 8.37 2k78A19 GLU 88 HA -0.24 0.26 0.86 -0.75 4.29 4.42 2k78A19 GLU 88 HB2 -0.15 -0.02 0.01 -0.04 2.09 1.90 2k78A19 GLU 88 HB3 0.26 0.19 0.10 -0.04 1.99 2.51 2k78A19 GLU 88 HG2 -0.00 -0.03 -0.15 -0.04 2.34 2.11 2k78A19 GLU 88 HG3 -0.09 0.00 -0.36 -0.04 2.34 1.85 2k78A19 ASN 89 H -0.37 0.19 0.23 -0.55 8.53 8.03 2k78A19 ASN 89 HA -0.11 0.19 0.94 -0.75 4.76 5.03 2k78A19 ASN 89 HB2 -0.17 0.09 0.06 -0.04 2.88 2.81 2k78A19 ASN 89 HB3 -0.16 -0.09 0.05 -0.04 2.79 2.55 2k78A19 ASN 89 HD21 -0.09 0.08 -0.08 -0.04 7.03 6.90 2k78A19 ASN 89 HD22 -0.06 0.00 -0.01 -0.04 7.74 7.63 2k78A19 ILE 90 H -0.06 0.19 0.12 -0.55 8.25 7.95 2k78A19 ILE 90 HA -0.04 0.09 0.53 -0.75 4.18 4.01 2k78A19 ILE 90 HB -0.02 -0.03 0.06 -0.04 1.89 1.87 2k78A19 ILE 90 HG12 -0.03 0.04 0.13 -0.04 1.49 1.59 2k78A19 ILE 90 HG13 -0.04 -0.04 0.23 -0.04 1.21 1.31 2k78A19 ILE 90 HG23 -0.01 0.02 0.05 -0.04 0.93 0.95 2k78A19 ILE 90 HD13 -0.02 0.00 0.04 -0.04 0.88 0.87 2k78A19 ILE 91 H -0.05 0.44 0.39 -0.55 8.25 8.48 2k78A19 ILE 91 HA -0.06 0.15 0.66 -0.75 4.18 4.18 2k78A19 ILE 91 HB -0.09 -0.01 0.01 -0.04 1.89 1.76 2k78A19 ILE 91 HG12 -0.05 0.02 0.03 -0.04 1.49 1.45 2k78A19 ILE 91 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.06 2k78A19 ILE 91 HG23 -0.03 -0.03 -0.19 -0.04 0.93 0.64 2k78A19 ILE 91 HD13 -0.05 -0.01 -0.11 -0.04 0.88 0.67 2k78A19 SER 92 H -0.02 0.12 0.03 -0.55 8.46 8.05 2k78A19 SER 92 HA -0.01 0.12 0.48 -0.75 4.49 4.33 2k78A19 SER 92 HB2 -0.01 0.02 -0.02 -0.04 3.95 3.90 2k78A19 SER 92 HB3 -0.01 0.19 -0.38 -0.04 3.93 3.69 2k78A19 LYS 93 H -0.00 0.23 0.05 -0.55 8.42 8.14 2k78A19 LYS 93 HA 0.01 0.13 0.84 -0.75 4.32 4.55 2k78A19 LYS 93 HB2 0.00 0.00 0.12 -0.04 1.87 1.95 2k78A19 LYS 93 HB3 0.00 -0.01 0.23 -0.04 1.79 1.98 2k78A19 LYS 93 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 2k78A19 LYS 93 HG3 0.02 0.04 0.07 -0.04 1.46 1.55 2k78A19 LYS 93 HD2 0.01 -0.06 0.04 -0.04 1.69 1.63 2k78A19 LYS 93 HD3 0.02 0.05 0.02 -0.04 1.68 1.73 2k78A19 LYS 93 HE2 0.01 0.05 0.02 -0.04 2.99 3.04 2k78A19 LYS 93 HE3 0.00 -0.04 0.04 -0.04 2.99 2.96 2k78A19 ASN 94 H 0.01 0.32 -0.13 -0.55 8.53 8.19 2k78A19 ASN 94 HA -0.01 0.17 0.65 -0.75 4.76 4.82 2k78A19 ASN 94 HB2 -0.00 0.07 -0.08 -0.04 2.88 2.83 2k78A19 ASN 94 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.78 2k78A19 ASN 94 HD21 -0.02 -0.28 -0.09 -0.04 7.03 6.60 2k78A19 ASN 94 HD22 -0.02 0.10 -0.07 -0.04 7.74 7.71 2k78A19 THR 95 H -0.01 0.43 -0.28 -0.55 8.28 7.88 2k78A19 THR 95 HA -0.02 0.00 0.43 -0.75 4.39 4.05 2k78A19 THR 95 HB -0.02 0.06 0.00 -0.04 4.32 4.32 2k78A19 THR 95 HG23 -0.00 0.01 0.05 -0.04 1.22 1.24 2k78A19 ALA 96 H -0.02 0.05 -0.51 -0.55 8.40 7.37 2k78A19 ALA 96 HA -0.03 0.08 0.37 -0.75 4.34 4.01 2k78A19 ALA 96 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 2k78A19 LYS 97 H -0.04 0.44 -0.45 -0.55 8.42 7.82 2k78A19 LYS 97 HA -0.06 0.20 0.77 -0.75 4.32 4.47 2k78A19 LYS 97 HB2 -0.04 -0.05 -0.06 -0.04 1.87 1.68 2k78A19 LYS 97 HB3 -0.06 0.01 0.10 -0.04 1.79 1.80 2k78A19 LYS 97 HG2 -0.04 0.11 0.03 -0.04 1.46 1.52 2k78A19 LYS 97 HG3 -0.03 -0.07 -0.32 -0.04 1.46 1.01 2k78A19 LYS 97 HD2 -0.03 0.01 0.01 -0.04 1.69 1.63 2k78A19 LYS 97 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 2k78A19 LYS 97 HE2 -0.02 -0.03 -0.06 -0.04 2.99 2.83 2k78A19 LYS 97 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2k78A19 ASP 98 H -0.07 0.28 -0.08 -0.55 8.40 7.98 2k78A19 ASP 98 HA -0.08 -0.06 0.42 -0.75 4.63 4.15 2k78A19 ASP 98 HB2 -0.21 0.07 -0.59 -0.04 2.71 1.94 2k78A19 ASP 98 HB3 -0.47 -0.07 0.39 -0.04 2.70 2.52 2k78A19 GLU 99 H -0.04 0.18 -0.07 -0.55 8.60 8.12 2k78A19 GLU 99 HA -0.01 0.28 0.80 -0.75 4.29 4.60 2k78A19 GLU 99 HB2 -0.03 -0.05 -0.15 -0.04 2.09 1.82 2k78A19 GLU 99 HB3 0.01 -0.05 0.09 -0.04 1.99 2.00 2k78A19 GLU 99 HG2 -0.03 0.04 0.19 -0.04 2.34 2.50 2k78A19 GLU 99 HG3 -0.08 0.26 -0.34 -0.04 2.34 2.14 2k78A19 ARG 100 H 0.05 0.39 0.33 -0.55 8.46 8.68 2k78A19 ARG 100 HA 0.04 0.08 0.66 -0.75 4.34 4.36 2k78A19 ARG 100 HB2 0.07 -0.01 -0.74 -0.04 1.90 1.18 2k78A19 ARG 100 HB3 0.10 0.01 -0.14 -0.04 1.80 1.73 2k78A19 ARG 100 HG2 0.04 -0.08 0.17 -0.04 1.67 1.75 2k78A19 ARG 100 HG3 0.04 0.04 0.22 -0.04 1.67 1.93 2k78A19 ARG 100 HD2 0.09 0.03 -0.11 -0.04 3.22 3.18 2k78A19 ARG 100 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.17 2k78A19 THR 101 H 0.04 0.20 0.27 -0.55 8.28 8.24 2k78A19 THR 101 HA 0.11 0.42 1.06 -0.75 4.39 5.23 2k78A19 THR 101 HB 0.01 -0.10 0.06 -0.04 4.32 4.25 2k78A19 THR 101 HG23 0.03 0.01 -0.13 -0.04 1.22 1.08 2k78A19 SER 102 H 0.05 0.48 0.35 -0.55 8.46 8.79 2k78A19 SER 102 HA -0.17 0.35 1.02 -0.75 4.49 4.93 2k78A19 SER 102 HB2 -0.49 -0.06 0.02 -0.04 3.95 3.39 2k78A19 SER 102 HB3 -0.01 0.03 -0.23 -0.04 3.93 3.68 2k78A19 GLU 103 H -0.33 0.25 0.29 -0.55 8.60 8.27 2k78A19 GLU 103 HA -0.19 0.25 0.74 -0.75 4.29 4.34 2k78A19 GLU 103 HB2 -0.18 -0.01 0.09 -0.04 2.09 1.95 2k78A19 GLU 103 HB3 -0.19 0.01 -0.01 -0.04 1.99 1.76 2k78A19 GLU 103 HG2 -0.05 -0.01 -0.17 -0.04 2.34 2.07 2k78A19 GLU 103 HG3 -0.11 0.01 -0.10 -0.04 2.34 2.11 2k78A19 PHE 104 H 0.05 0.52 0.40 -0.55 8.34 8.75 2k78A19 PHE 104 HA 0.25 0.19 0.95 -0.75 4.62 5.26 2k78A19 PHE 104 HB2 -0.04 0.03 0.05 -0.04 3.15 3.16 2k78A19 PHE 104 HB3 0.00 0.03 -0.09 -0.04 3.06 2.96 2k78A19 PHE 104 HD2 0.23 0.09 -0.05 -0.04 7.28 7.51 2k78A19 PHE 104 HE2 0.02 0.03 -0.21 -0.04 7.38 7.18 2k78A19 PHE 104 HZ 0.05 -0.05 -0.19 -0.04 7.32 7.09 2k78A19 GLU 105 H 0.05 0.22 0.14 -0.55 8.60 8.46 2k78A19 GLU 105 HA 0.12 0.16 0.94 -0.75 4.29 4.76 2k78A19 GLU 105 HB2 0.30 -0.04 0.02 -0.04 2.09 2.32 2k78A19 GLU 105 HB3 -0.08 0.02 0.14 -0.04 1.99 2.03 2k78A19 GLU 105 HG2 -0.06 0.02 -0.16 -0.04 2.34 2.10 2k78A19 GLU 105 HG3 0.03 0.04 0.04 -0.04 2.34 2.41 2k78A19 VAL 106 H -0.17 0.44 0.26 -0.55 8.24 8.22 2k78A19 VAL 106 HA -0.12 0.09 0.71 -0.75 4.13 4.05 2k78A19 VAL 106 HB -0.18 -0.01 -0.31 -0.04 2.12 1.58 2k78A19 VAL 106 HG13 -0.35 -0.00 -0.23 -0.04 0.97 0.35 2k78A19 VAL 106 HG23 -0.12 0.05 -0.18 -0.04 0.95 0.66 2k78A19 SER 107 H -0.07 0.10 0.11 -0.55 8.46 8.05 2k78A19 SER 107 HA -0.08 -0.03 0.44 -0.75 4.49 4.07 2k78A19 SER 107 HB2 -0.03 0.00 0.21 -0.04 3.95 4.09 2k78A19 SER 107 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.92 2k78A19 LYS 108 H -0.10 0.06 0.22 -0.55 8.42 8.04 2k78A19 LYS 108 HA -0.08 -0.04 0.23 -0.75 4.32 3.66 2k78A19 LYS 108 HB2 -0.04 -0.04 -0.59 -0.04 1.87 1.16 2k78A19 LYS 108 HB3 -0.03 -0.01 0.03 -0.04 1.79 1.74 2k78A19 LYS 108 HG2 -0.05 -0.08 -0.05 -0.04 1.46 1.24 2k78A19 LYS 108 HG3 -0.03 0.24 -0.01 -0.04 1.46 1.62 2k78A19 LYS 108 HD2 -0.04 -0.10 -0.65 -0.04 1.69 0.85 2k78A19 LYS 108 HD3 -0.06 -0.08 -0.08 -0.04 1.68 1.42 2k78A19 LYS 108 HE2 -0.05 -0.04 -0.16 -0.04 2.99 2.71 2k78A19 LYS 108 HE3 -0.06 -0.00 -0.09 -0.04 2.99 2.79 2k78A19 LEU 109 H -0.06 0.21 -0.08 -0.55 8.37 7.89 2k78A19 LEU 109 HA -0.01 0.16 0.58 -0.75 4.35 4.33 2k78A19 LEU 109 HB2 0.01 -0.08 -0.03 -0.04 1.64 1.50 2k78A19 LEU 109 HB3 -0.24 0.12 -0.19 -0.04 1.64 1.30 2k78A19 LEU 109 HG -0.11 -0.11 -0.38 -0.04 1.64 1.01 2k78A19 LEU 109 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 2k78A19 LEU 109 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.61 2k78A19 ASN 110 H 0.06 0.18 -0.06 -0.55 8.53 8.16 2k78A19 ASN 110 HA 0.06 0.13 0.78 -0.75 4.76 4.98 2k78A19 ASN 110 HB2 -0.00 0.23 -0.32 -0.04 2.88 2.74 2k78A19 ASN 110 HB3 0.01 -0.03 0.10 -0.04 2.79 2.83 2k78A19 ASN 110 HD21 0.02 -0.08 0.20 -0.04 7.03 7.12 2k78A19 ASN 110 HD22 0.01 -0.08 0.05 -0.04 7.74 7.69 2k78A19 GLY 111 H 0.16 0.24 0.17 -0.55 8.43 8.45 2k78A19 GLY 111 HA2 0.06 0.05 0.41 -0.51 4.01 4.02 2k78A19 GLY 111 HA3 0.06 0.05 0.41 -0.51 4.01 4.03 2k78A19 LYS 112 H 0.06 0.11 0.17 -0.55 8.42 8.20 2k78A19 LYS 112 HA 0.09 0.08 0.55 -0.75 4.32 4.29 2k78A19 LYS 112 HB2 0.05 -0.04 -0.00 -0.04 1.87 1.84 2k78A19 LYS 112 HB3 0.03 0.00 0.06 -0.04 1.79 1.84 2k78A19 LYS 112 HG2 0.02 0.02 0.08 -0.04 1.46 1.54 2k78A19 LYS 112 HG3 0.05 0.00 0.14 -0.04 1.46 1.61 2k78A19 LYS 112 HD2 0.02 -0.02 -0.11 -0.04 1.69 1.53 2k78A19 LYS 112 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.63 2k78A19 LYS 112 HE2 0.04 0.02 -0.05 -0.04 2.99 2.96 2k78A19 LYS 112 HE3 0.07 -0.07 -0.29 -0.04 2.99 2.65 2k78A19 ILE 113 H 0.18 0.15 0.27 -0.55 8.25 8.31 2k78A19 ILE 113 HA 0.15 0.14 0.90 -0.75 4.18 4.62 2k78A19 ILE 113 HB 0.48 0.09 0.19 -0.04 1.89 2.61 2k78A19 ILE 113 HG12 0.30 0.03 -0.67 -0.04 1.49 1.10 2k78A19 ILE 113 HG13 0.36 -0.01 -0.11 -0.04 1.21 1.41 2k78A19 ILE 113 HG23 0.16 -0.02 -0.14 -0.04 0.93 0.88 2k78A19 ILE 113 HD13 0.08 -0.02 0.03 -0.04 0.88 0.94 2k78A19 ASP 114 H 0.14 0.18 0.14 -0.55 8.40 8.31 2k78A19 ASP 114 HA 0.32 0.08 0.63 -0.75 4.63 4.91 2k78A19 ASP 114 HB2 0.12 -0.02 0.25 -0.04 2.71 3.03 2k78A19 ASP 114 HB3 0.20 0.05 0.09 -0.04 2.70 3.01 2k78A19 GLY 115 H 0.33 0.42 0.42 -0.55 8.43 9.06 2k78A19 GLY 115 HA2 0.09 0.02 1.07 -0.51 4.01 4.67 2k78A19 GLY 115 HA3 0.24 0.03 0.40 -0.51 4.01 4.17 2k78A19 LYS 116 H 0.06 1.04 0.50 -0.55 8.42 9.47 2k78A19 LYS 116 HA -0.01 0.02 0.89 -0.75 4.32 4.47 2k78A19 LYS 116 HB2 0.04 -0.03 -0.10 -0.04 1.87 1.74 2k78A19 LYS 116 HB3 0.02 0.02 -0.06 -0.04 1.79 1.73 2k78A19 LYS 116 HG2 -0.12 -0.04 0.02 -0.04 1.46 1.29 2k78A19 LYS 116 HG3 0.00 -0.09 -0.78 -0.04 1.46 0.56 2k78A19 LYS 116 HD2 0.01 -0.02 -0.16 -0.04 1.69 1.48 2k78A19 LYS 116 HD3 -0.02 0.02 -0.14 -0.04 1.68 1.51 2k78A19 LYS 116 HE2 -0.04 0.02 -0.05 -0.04 2.99 2.89 2k78A19 LYS 116 HE3 -0.04 -0.02 -0.05 -0.04 2.99 2.84 2k78A19 ILE 117 H 0.10 0.60 0.20 -0.55 8.25 8.60 2k78A19 ILE 117 HA 0.15 -0.05 0.71 -0.75 4.18 4.24 2k78A19 ILE 117 HB 0.23 0.01 0.05 -0.04 1.89 2.15 2k78A19 ILE 117 HG12 0.24 -0.14 -0.41 -0.04 1.49 1.14 2k78A19 ILE 117 HG13 0.23 0.32 0.21 -0.04 1.21 1.93 2k78A19 ILE 117 HG23 0.18 -0.04 -0.14 -0.04 0.93 0.89 2k78A19 ILE 117 HD13 0.34 -0.04 -0.02 -0.04 0.88 1.12 2k78A19 ASP 118 H 0.17 0.25 0.02 -0.55 8.40 8.28 2k78A19 ASP 118 HA 0.04 0.30 1.11 -0.75 4.63 5.33 2k78A19 ASP 118 HB2 0.13 -0.06 -0.06 -0.04 2.71 2.68 2k78A19 ASP 118 HB3 0.06 0.07 -0.01 -0.04 2.70 2.78 2k78A19 VAL 119 H 0.04 0.49 0.40 -0.55 8.24 8.62 2k78A19 VAL 119 HA 0.22 -0.05 1.01 -0.75 4.13 4.55 2k78A19 VAL 119 HB 0.45 -0.12 0.02 -0.04 2.12 2.43 2k78A19 VAL 119 HG13 0.21 0.01 0.03 -0.04 0.97 1.19 2k78A19 VAL 119 HG23 0.35 0.05 -0.33 -0.04 0.95 0.98 2k78A19 TYR 120 H 0.26 0.49 0.10 -0.55 8.29 8.59 2k78A19 TYR 120 HA 0.03 0.33 0.71 -0.75 4.56 4.88 2k78A19 TYR 120 HB2 0.04 -0.13 -0.33 -0.04 3.06 2.60 2k78A19 TYR 120 HB3 0.05 0.04 0.07 -0.04 2.98 3.11 2k78A19 TYR 120 HD2 -0.01 -0.03 -0.06 -0.04 7.15 7.00 2k78A19 TYR 120 HE2 -0.02 -0.04 0.00 -0.04 6.85 6.75 2k78A19 ILE 121 H -0.19 0.29 0.33 -0.55 8.25 8.13 2k78A19 ILE 121 HA -0.05 0.29 0.92 -0.75 4.18 4.58 2k78A19 ILE 121 HB -0.12 -0.12 0.03 -0.04 1.89 1.65 2k78A19 ILE 121 HG12 -0.11 -0.05 -0.06 -0.04 1.49 1.23 2k78A19 ILE 121 HG13 0.05 0.38 -0.55 -0.04 1.21 1.05 2k78A19 ILE 121 HG23 0.07 -0.04 -0.09 -0.04 0.93 0.82 2k78A19 ILE 121 HD13 -0.32 -0.04 -0.10 -0.04 0.88 0.39 2k78A19 ASP 122 H -0.05 0.18 0.05 -0.55 8.40 8.04 2k78A19 ASP 122 HA -0.09 0.30 0.85 -0.75 4.63 4.94 2k78A19 ASP 122 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 2k78A19 ASP 122 HB3 -0.02 0.10 0.01 -0.04 2.70 2.75 2k78A19 GLU 123 H 0.07 0.49 0.31 -0.55 8.60 8.92 2k78A19 GLU 123 HA 0.09 0.09 0.47 -0.75 4.29 4.19 2k78A19 GLU 123 HB2 0.14 -0.04 0.05 -0.04 2.09 2.19 2k78A19 GLU 123 HB3 0.17 0.23 -0.02 -0.04 1.99 2.32 2k78A19 GLU 123 HG2 0.17 -0.07 -0.34 -0.04 2.34 2.05 2k78A19 GLU 123 HG3 0.21 -0.01 -0.18 -0.04 2.34 2.32 2k78A19 LYS 124 H 0.09 0.18 0.08 -0.55 8.42 8.21 2k78A19 LYS 124 HA 0.08 0.18 0.40 -0.75 4.32 4.23 2k78A19 LYS 124 HB2 0.05 0.02 0.16 -0.04 1.87 2.06 2k78A19 LYS 124 HB3 0.04 -0.10 -0.03 -0.04 1.79 1.66 2k78A19 LYS 124 HG2 0.04 0.06 -0.11 -0.04 1.46 1.40 2k78A19 LYS 124 HG3 0.05 0.02 -0.21 -0.04 1.46 1.28 2k78A19 LYS 124 HD2 0.04 0.03 -0.11 -0.04 1.69 1.62 2k78A19 LYS 124 HD3 0.05 -0.06 0.00 -0.04 1.68 1.64 2k78A19 LYS 124 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.97 2k78A19 LYS 124 HE3 0.03 0.04 -0.04 -0.04 2.99 2.97 2k78A19 VAL 125 H 0.08 0.61 0.11 -0.55 8.24 8.50 2k78A19 VAL 125 HA 0.03 0.01 0.48 -0.75 4.13 3.90 2k78A19 VAL 125 HB -0.07 0.17 0.17 -0.04 2.12 2.35 2k78A19 VAL 125 HG13 -0.14 -0.00 -0.13 -0.04 0.97 0.66 2k78A19 VAL 125 HG23 -0.10 -0.00 -0.06 -0.04 0.95 0.74 2k78A19 ASN 126 H 0.02 0.18 0.20 -0.55 8.53 8.38 2k78A19 ASN 126 HA 0.01 0.01 0.31 -0.75 4.76 4.33 2k78A19 ASN 126 HB2 -0.02 -0.05 -0.09 -0.04 2.88 2.68 2k78A19 ASN 126 HB3 -0.02 0.26 -0.20 -0.04 2.79 2.78 2k78A19 ASN 126 HD21 -0.00 -0.03 0.04 -0.04 7.03 7.00 2k78A19 ASN 126 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.71 2k78A19 GLY 127 H 0.02 0.13 -0.37 -0.55 8.43 7.67 2k78A19 GLY 127 HA2 0.02 -0.05 0.18 -0.51 4.01 3.65 2k78A19 GLY 127 HA3 0.01 0.09 0.41 -0.51 4.01 4.01 2k78A19 LYS 128 H 0.03 -0.08 -0.68 -0.55 8.42 7.13 2k78A19 LYS 128 HA 0.02 0.17 0.74 -0.75 4.32 4.49 2k78A19 LYS 128 HB2 -0.00 0.26 -0.25 -0.04 1.87 1.83 2k78A19 LYS 128 HB3 0.01 -0.08 0.02 -0.04 1.79 1.70 2k78A19 LYS 128 HG2 0.01 -0.04 0.01 -0.04 1.46 1.40 2k78A19 LYS 128 HG3 0.01 0.13 0.06 -0.04 1.46 1.61 2k78A19 LYS 128 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 2k78A19 LYS 128 HD3 -0.01 0.08 -0.09 -0.04 1.68 1.62 2k78A19 LYS 128 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 2k78A19 LYS 128 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2k78A19 PRO 129 HA 0.07 -0.01 0.33 -0.51 4.44 4.31 2k78A19 PRO 129 HB2 0.03 0.03 0.04 -0.04 2.28 2.34 2k78A19 PRO 129 HB3 0.03 0.02 0.03 -0.04 2.02 2.06 2k78A19 PRO 129 HG2 0.02 0.05 0.05 -0.04 2.03 2.12 2k78A19 PRO 129 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 2k78A19 PRO 129 HD2 0.03 0.15 0.16 -0.04 3.68 3.98 2k78A19 PRO 129 HD3 0.03 0.13 -0.03 -0.04 3.65 3.74 2k78A19 PHE 130 H 0.13 0.38 0.38 -0.55 8.34 8.67 2k78A19 PHE 130 HA -0.03 0.15 0.90 -0.75 4.62 4.89 2k78A19 PHE 130 HB2 -0.05 0.12 -0.04 -0.04 3.15 3.15 2k78A19 PHE 130 HB3 -0.04 -0.00 0.18 -0.04 3.06 3.16 2k78A19 PHE 130 HD2 -0.09 -0.00 -0.04 -0.04 7.28 7.11 2k78A19 PHE 130 HE2 -0.23 -0.00 -0.09 -0.04 7.38 7.01 2k78A19 PHE 130 HZ -0.40 -0.03 -0.11 -0.04 7.32 6.74 2k78A19 LYS 131 H -0.56 0.21 0.12 -0.55 8.42 7.64 2k78A19 LYS 131 HA -0.46 0.31 1.03 -0.75 4.32 4.45 2k78A19 LYS 131 HB2 -0.23 -0.04 0.08 -0.04 1.87 1.64 2k78A19 LYS 131 HB3 -0.29 0.03 0.01 -0.04 1.79 1.50 2k78A19 LYS 131 HG2 -0.16 0.07 0.08 -0.04 1.46 1.41 2k78A19 LYS 131 HG3 -0.13 -0.05 -0.46 -0.04 1.46 0.78 2k78A19 LYS 131 HD2 -0.11 0.01 -0.03 -0.04 1.69 1.52 2k78A19 LYS 131 HD3 -0.06 -0.01 -0.05 -0.04 1.68 1.52 2k78A19 LYS 131 HE2 -0.05 -0.02 -0.15 -0.04 2.99 2.73 2k78A19 LYS 131 HE3 -0.09 -0.00 -0.06 -0.04 2.99 2.80 2k78A19 TYR 132 H -0.49 0.61 0.33 -0.55 8.29 8.19 2k78A19 TYR 132 HA -0.42 0.16 0.91 -0.75 4.56 4.45 2k78A19 TYR 132 HB2 -0.56 -0.00 -0.03 -0.04 3.06 2.43 2k78A19 TYR 132 HB3 -0.28 -0.11 0.03 -0.04 2.98 2.58 2k78A19 TYR 132 HD2 -0.03 0.02 -0.15 -0.04 7.15 6.95 2k78A19 TYR 132 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 2k78A19 ASP 133 H -0.68 0.10 0.03 -0.55 8.40 7.30 2k78A19 ASP 133 HA -0.29 0.38 0.70 -0.75 4.63 4.67 2k78A19 ASP 133 HB2 -0.16 -0.04 0.17 -0.04 2.71 2.64 2k78A19 ASP 133 HB3 -0.99 0.18 0.13 -0.04 2.70 1.98 2k78A19 HIS 134 H -0.27 0.30 0.33 -0.55 8.41 8.22 2k78A19 HIS 134 HA -0.62 0.18 0.69 -0.75 4.63 4.13 2k78A19 HIS 134 HB2 -0.61 -0.11 -0.18 -0.04 3.26 2.32 2k78A19 HIS 134 HB3 -1.08 -0.01 -0.04 -0.04 3.20 2.03 2k78A19 HIS 134 HD2 -0.27 -0.02 -0.00 -0.04 6.97 6.63 2k78A19 HIS 134 HE1 -0.08 -0.00 0.06 -0.04 7.75 7.69 2k78A19 HIS 135 H -0.50 0.19 0.10 -0.55 8.41 7.66 2k78A19 HIS 135 HA -0.08 0.29 1.07 -0.75 4.63 5.16 2k78A19 HIS 135 HB2 -0.18 -0.01 0.17 -0.04 3.26 3.20 2k78A19 HIS 135 HB3 -0.08 0.01 -0.07 -0.04 3.20 3.02 2k78A19 HIS 135 HD2 -0.02 0.00 -0.17 -0.04 6.97 6.74 2k78A19 HIS 135 HE1 -0.15 0.06 -0.02 -0.04 7.75 7.59 2k78A19 TYR 136 H 0.10 0.32 0.19 -0.55 8.29 8.35 2k78A19 TYR 136 HA 0.01 0.04 0.66 -0.75 4.56 4.52 2k78A19 TYR 136 HB2 0.05 0.02 0.10 -0.04 3.06 3.19 2k78A19 TYR 136 HB3 0.02 0.03 0.06 -0.04 2.98 3.05 2k78A19 TYR 136 HD2 0.05 0.05 -0.02 -0.04 7.15 7.19 2k78A19 TYR 136 HE2 -0.21 -0.00 -0.04 -0.04 6.85 6.55 2k78A19 ASN 137 H 0.00 0.09 0.24 -0.55 8.53 8.32 2k78A19 ASN 137 HA -0.17 0.08 0.82 -0.75 4.76 4.73 2k78A19 ASN 137 HB2 -0.92 0.08 0.15 -0.04 2.88 2.15 2k78A19 ASN 137 HB3 -0.19 0.03 0.12 -0.04 2.79 2.70 2k78A19 ASN 137 HD21 0.02 0.05 0.08 -0.04 7.03 7.14 2k78A19 ASN 137 HD22 0.13 -0.00 0.04 -0.04 7.74 7.88 2k78A19 ILE 138 H -0.44 0.71 0.36 -0.55 8.25 8.33 2k78A19 ILE 138 HA -0.08 -0.03 0.68 -0.75 4.18 4.00 2k78A19 ILE 138 HB -0.25 0.03 0.01 -0.04 1.89 1.65 2k78A19 ILE 138 HG12 -0.01 -0.08 -0.31 -0.04 1.49 1.06 2k78A19 ILE 138 HG13 -0.08 0.02 -0.31 -0.04 1.21 0.80 2k78A19 ILE 138 HG23 0.01 -0.01 -0.20 -0.04 0.93 0.68 2k78A19 ILE 138 HD13 0.04 0.01 -0.21 -0.04 0.88 0.68 2k78A19 THR 139 H 0.04 0.38 0.17 -0.55 8.28 8.32 2k78A19 THR 139 HA 0.27 0.15 0.75 -0.75 4.39 4.81 2k78A19 THR 139 HB 0.09 -0.08 0.09 -0.04 4.32 4.37 2k78A19 THR 139 HG23 0.07 -0.00 -0.05 -0.04 1.22 1.19 2k78A19 TYR 140 H 0.13 0.11 0.20 -0.55 8.29 8.19 2k78A19 TYR 140 HA -0.20 0.29 0.86 -0.75 4.56 4.76 2k78A19 TYR 140 HB2 0.09 0.20 0.17 -0.04 3.06 3.48 2k78A19 TYR 140 HB3 -0.04 -0.01 0.05 -0.04 2.98 2.94 2k78A19 TYR 140 HD2 -0.09 -0.01 -0.08 -0.04 7.15 6.93 2k78A19 TYR 140 HE2 -0.19 -0.02 -0.17 -0.04 6.85 6.44 2k78A19 LYS 141 H -0.14 0.34 0.10 -0.55 8.42 8.16 2k78A19 LYS 141 HA 0.03 0.32 0.82 -0.75 4.32 4.74 2k78A19 LYS 141 HB2 0.03 -0.07 0.10 -0.04 1.87 1.89 2k78A19 LYS 141 HB3 0.04 0.09 -0.11 -0.04 1.79 1.77 2k78A19 LYS 141 HG2 0.05 -0.01 -0.15 -0.04 1.46 1.31 2k78A19 LYS 141 HG3 0.08 -0.12 -0.14 -0.04 1.46 1.24 2k78A19 LYS 141 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 2k78A19 LYS 141 HD3 0.06 0.04 -0.10 -0.04 1.68 1.65 2k78A19 LYS 141 HE2 0.02 -0.01 -0.11 -0.04 2.99 2.85 2k78A19 LYS 141 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2k78A19 PHE 142 H 0.23 0.49 0.20 -0.55 8.34 8.71 2k78A19 PHE 142 HA 0.20 0.11 0.67 -0.75 4.62 4.85 2k78A19 PHE 142 HB2 0.05 -0.11 -0.01 -0.04 3.15 3.04 2k78A19 PHE 142 HB3 0.03 0.05 -0.10 -0.04 3.06 3.00 2k78A19 PHE 142 HD2 0.05 0.05 -0.11 -0.04 7.28 7.23 2k78A19 PHE 142 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.15 2k78A19 PHE 142 HZ -0.20 -0.01 -0.17 -0.04 7.32 6.90 2k78A19 ASN 143 H 0.20 0.66 0.23 -0.55 8.53 9.08 2k78A19 ASN 143 HA 0.07 0.10 0.94 -0.75 4.76 5.12 2k78A19 ASN 143 HB2 0.08 -0.06 0.27 -0.04 2.88 3.14 2k78A19 ASN 143 HB3 0.05 -0.05 0.06 -0.04 2.79 2.81 2k78A19 ASN 143 HD21 0.06 -0.06 -0.25 -0.04 7.03 6.74 2k78A19 ASN 143 HD22 0.05 -0.01 -0.13 -0.04 7.74 7.61 2k78A19 GLY 144 H 0.00 0.38 0.22 -0.55 8.43 8.49 2k78A19 GLY 144 HA2 -0.11 0.05 0.65 -0.51 4.01 4.09 2k78A19 GLY 144 HA3 -0.23 -0.01 0.36 -0.51 4.01 3.61 2k78A19 PRO 145 HA -0.05 0.02 0.35 -0.51 4.44 4.25 2k78A19 PRO 145 HB2 -0.05 -0.02 -0.20 -0.04 2.28 1.97 2k78A19 PRO 145 HB3 -0.04 0.01 0.04 -0.04 2.02 1.98 2k78A19 PRO 145 HG2 -0.13 0.04 -0.06 -0.04 2.03 1.84 2k78A19 PRO 145 HG3 -0.10 0.03 -0.02 -0.04 2.03 1.89 2k78A19 PRO 145 HD2 -0.41 0.15 0.14 -0.04 3.68 3.52 2k78A19 PRO 145 HD3 -0.29 0.13 0.11 -0.04 3.65 3.56 2k78A19 THR 146 H -0.02 -0.00 0.16 -0.55 8.28 7.87 2k78A19 THR 146 HA -0.01 0.23 0.62 -0.75 4.39 4.47 2k78A19 THR 146 HB -0.01 0.08 0.07 -0.04 4.32 4.42 2k78A19 THR 146 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 2k78A19 ASP 147 H -0.02 -0.14 0.09 -0.55 8.40 7.79 2k78A19 ASP 147 HA -0.02 0.23 0.56 -0.75 4.63 4.64 2k78A19 ASP 147 HB2 -0.01 -0.10 -0.03 -0.04 2.71 2.53 2k78A19 ASP 147 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.59 2k78A19 VAL 148 H -0.01 0.05 0.15 -0.55 8.24 7.88 2k78A19 VAL 148 HA -0.00 0.03 0.31 -0.75 4.13 3.71 2k78A19 VAL 148 HB -0.01 0.31 0.01 -0.04 2.12 2.39 2k78A19 VAL 148 HG13 0.01 -0.02 0.11 -0.04 0.97 1.02 2k78A19 VAL 148 HG23 -0.01 -0.02 -0.18 -0.04 0.95 0.70 2k78A19 ALA 149 H -0.01 0.08 -0.26 -0.55 8.40 7.66 2k78A19 ALA 149 HA -0.01 0.16 0.47 -0.75 4.34 4.22 2k78A19 ALA 149 HB3 -0.01 0.03 0.09 -0.04 1.41 1.48 2k78A19 GLY 150 H -0.00 0.53 -0.00 -0.55 8.43 8.41 2k78A19 GLY 150 HA2 0.00 0.05 0.13 -0.51 4.01 3.68 2k78A19 GLY 150 HA3 0.00 0.20 0.55 -0.51 4.01 4.25