============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. HIS 3 0.900 -4.640 20.759 -2.968 -99.200 -91.000 PHE 14 1.000 -6.778 7.631 10.340 -99.200 -91.000 HIS 21 0.900 -5.898 1.435 4.171 -99.200 -91.000 PHE 40 1.000 -10.862 2.671 -8.831 -99.200 -91.000 TYR 47 0.840 -2.013 -10.981 -7.628 -99.200 -91.000 HIS 48 0.900 -8.067 -13.524 -12.452 -99.200 -91.000 HIS 54 0.900 -14.624 -6.083 -2.366 -99.200 -91.000 PHE 57 1.000 -12.194 -3.995 6.641 -99.200 -91.000 HIS 58 0.900 -18.816 -5.945 5.015 -99.200 -91.000 TRP 70 1.040 -4.356 3.711 12.286 -99.200 -91.000 TRP6 70 1.020 -5.414 4.433 14.259 -99.200 -91.000 TRP 73 1.040 0.073 -0.751 9.201 -99.200 -91.000 TRP6 73 1.020 0.101 1.405 10.160 -99.200 -91.000 TYR 79 0.840 2.503 -0.413 14.189 -99.200 -91.000 TRP 81 1.040 6.736 -8.629 8.795 -99.200 -91.000 TRP6 81 1.020 5.279 -8.984 6.984 -99.200 -91.000 TRP 89 1.040 6.481 -9.377 2.422 -99.200 -91.000 TRP6 89 1.020 6.579 -11.608 3.144 -99.200 -91.000 TYR 93 0.840 5.480 -12.141 -1.432 -99.200 -91.000 TYR 99 0.840 18.619 -5.888 -1.235 -99.200 -91.000 PHE 103 1.000 19.140 -1.654 3.914 -99.200 -91.000 HIS 111 0.900 5.043 5.319 9.293 -99.200 -91.000 HIS 135 0.900 9.620 1.786 -7.182 -99.200 -91.000 PHE 149 1.000 -4.951 -12.291 2.544 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k60A8 GLY -5 HA2 -0.05 -0.04 0.16 -0.51 4.01 3.56 2k60A8 GLY -5 HA3 -0.07 0.01 0.18 -0.51 4.01 3.62 2k60A8 SER -4 H -0.05 0.10 0.07 -0.55 8.46 8.04 2k60A8 SER -4 HA -0.04 0.04 0.45 -0.75 4.49 4.19 2k60A8 SER -4 HB2 -0.02 0.06 0.08 -0.04 3.95 4.02 2k60A8 SER -4 HB3 0.01 -0.06 0.05 -0.04 3.93 3.89 2k60A8 HIS -3 H 0.09 0.14 0.16 -0.55 8.41 8.26 2k60A8 HIS -3 HA -0.01 0.14 0.21 -0.75 4.63 4.22 2k60A8 HIS -3 HB2 -0.01 -0.04 0.05 -0.04 3.26 3.22 2k60A8 HIS -3 HB3 -0.01 0.02 0.04 -0.04 3.20 3.21 2k60A8 HIS -3 HD2 -0.00 -0.06 0.08 -0.04 6.97 6.94 2k60A8 HIS -3 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2k60A8 MET -2 H 0.06 -0.02 -0.45 -0.55 8.47 7.51 2k60A8 MET -2 HA 0.03 0.03 0.37 -0.75 4.52 4.19 2k60A8 MET -2 HB2 0.02 -0.05 0.04 -0.04 2.15 2.11 2k60A8 MET -2 HB3 0.00 0.02 -0.07 -0.04 2.03 1.94 2k60A8 MET -2 HG2 -0.01 0.03 -0.19 -0.04 2.63 2.42 2k60A8 MET -2 HG3 0.00 -0.05 0.04 -0.04 2.56 2.52 2k60A8 MET -2 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.01 2k60A8 ALA -1 H -0.02 0.44 -0.62 -0.55 8.40 7.66 2k60A8 ALA -1 HA -0.02 0.05 0.38 -0.75 4.34 3.99 2k60A8 ALA -1 HB3 -0.04 0.01 -0.05 -0.04 1.41 1.28 2k60A8 SER 0 H -0.03 0.21 -0.09 -0.55 8.46 8.01 2k60A8 SER 0 HA -0.07 0.19 0.86 -0.75 4.49 4.71 2k60A8 SER 0 HB2 -0.14 0.02 -0.18 -0.04 3.95 3.61 2k60A8 SER 0 HB3 -0.13 0.10 -0.40 -0.04 3.93 3.46 2k60A8 SER 58 H -0.05 0.19 0.06 -0.55 8.46 8.12 2k60A8 SER 58 HA -0.04 0.17 0.45 -0.75 4.49 4.31 2k60A8 SER 58 HB2 -0.03 -0.03 0.01 -0.04 3.95 3.86 2k60A8 SER 58 HB3 -0.03 0.05 -0.03 -0.04 3.93 3.88 2k60A8 GLU 59 H -0.05 0.07 -0.20 -0.55 8.60 7.88 2k60A8 GLU 59 HA -0.01 0.18 0.77 -0.75 4.29 4.47 2k60A8 GLU 59 HB2 -0.01 0.01 0.06 -0.04 2.09 2.11 2k60A8 GLU 59 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 2k60A8 GLU 59 HG2 -0.07 0.01 0.09 -0.04 2.34 2.33 2k60A8 GLU 59 HG3 -0.04 -0.01 0.04 -0.04 2.34 2.29 2k60A8 ASP 60 H -0.01 0.71 0.09 -0.55 8.40 8.65 2k60A8 ASP 60 HA 0.01 0.00 0.28 -0.75 4.63 4.17 2k60A8 ASP 60 HB2 0.02 0.17 -0.19 -0.04 2.71 2.67 2k60A8 ASP 60 HB3 0.00 0.09 -0.35 -0.04 2.70 2.40 2k60A8 GLU 61 H 0.02 0.12 0.09 -0.55 8.60 8.29 2k60A8 GLU 61 HA 0.01 0.25 1.05 -0.75 4.29 4.85 2k60A8 GLU 61 HB2 0.02 -0.05 0.12 -0.04 2.09 2.14 2k60A8 GLU 61 HB3 0.03 0.04 -0.02 -0.04 1.99 1.99 2k60A8 GLU 61 HG2 0.02 -0.06 -0.10 -0.04 2.34 2.16 2k60A8 GLU 61 HG3 0.02 -0.01 -0.01 -0.04 2.34 2.30 2k60A8 LYS 62 H 0.01 0.27 0.15 -0.55 8.42 8.30 2k60A8 LYS 62 HA 0.01 0.08 0.74 -0.75 4.32 4.40 2k60A8 LYS 62 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 2k60A8 LYS 62 HB3 -0.03 -0.06 -0.07 -0.04 1.79 1.59 2k60A8 LYS 62 HG2 -0.05 0.00 -0.18 -0.04 1.46 1.19 2k60A8 LYS 62 HG3 -0.02 -0.01 -0.24 -0.04 1.46 1.14 2k60A8 LYS 62 HD2 -0.03 0.12 -0.11 -0.04 1.69 1.64 2k60A8 LYS 62 HD3 -0.01 -0.18 -0.50 -0.04 1.68 0.96 2k60A8 LYS 62 HE2 -0.03 -0.10 0.10 -0.04 2.99 2.93 2k60A8 LYS 62 HE3 -0.04 -0.05 0.05 -0.04 2.99 2.91 2k60A8 LEU 63 H 0.04 0.11 0.14 -0.55 8.37 8.10 2k60A8 LEU 63 HA 0.12 0.24 0.68 -0.75 4.35 4.63 2k60A8 LEU 63 HB2 0.06 0.13 0.12 -0.04 1.64 1.90 2k60A8 LEU 63 HB3 0.07 -0.12 0.05 -0.04 1.64 1.60 2k60A8 LEU 63 HG 0.15 -0.33 0.16 -0.04 1.64 1.58 2k60A8 LEU 63 HD13 0.10 0.06 0.09 -0.04 0.93 1.14 2k60A8 LEU 63 HD23 0.05 0.03 0.04 -0.04 0.89 0.97 2k60A8 SER 64 H 0.24 0.17 0.14 -0.55 8.46 8.46 2k60A8 SER 64 HA 0.22 0.18 0.20 -0.75 4.49 4.34 2k60A8 SER 64 HB2 0.65 0.08 0.05 -0.04 3.95 4.69 2k60A8 SER 64 HB3 0.69 0.09 0.13 -0.04 3.93 4.80 2k60A8 PHE 65 H 0.20 0.08 -0.05 -0.55 8.34 8.03 2k60A8 PHE 65 HA -0.24 0.12 0.22 -0.75 4.62 3.96 2k60A8 PHE 65 HB2 -0.35 0.03 0.10 -0.04 3.15 2.89 2k60A8 PHE 65 HB3 -0.21 -0.00 0.04 -0.04 3.06 2.85 2k60A8 PHE 65 HD2 -1.16 0.03 -0.13 -0.04 7.28 5.98 2k60A8 PHE 65 HE2 -0.48 0.03 -0.03 -0.04 7.38 6.86 2k60A8 PHE 65 HZ -0.16 -0.05 -0.03 -0.04 7.32 7.03 2k60A8 GLU 66 H 0.07 0.04 -0.28 -0.55 8.60 7.88 2k60A8 GLU 66 HA -0.04 0.09 0.33 -0.75 4.29 3.91 2k60A8 GLU 66 HB2 -0.01 0.11 0.00 -0.04 2.09 2.15 2k60A8 GLU 66 HB3 0.04 -0.01 0.04 -0.04 1.99 2.03 2k60A8 GLU 66 HG2 0.03 -0.14 0.03 -0.04 2.34 2.23 2k60A8 GLU 66 HG3 -0.01 0.14 -0.04 -0.04 2.34 2.39 2k60A8 ALA 67 H -0.08 0.50 -0.29 -0.55 8.40 7.98 2k60A8 ALA 67 HA -0.13 0.08 0.37 -0.75 4.34 3.91 2k60A8 ALA 67 HB3 -0.15 0.04 -0.02 -0.04 1.41 1.24 2k60A8 VAL 68 H -0.29 0.61 -0.13 -0.55 8.24 7.88 2k60A8 VAL 68 HA -0.60 0.04 0.27 -0.75 4.13 3.08 2k60A8 VAL 68 HB -0.44 0.06 0.18 -0.04 2.12 1.88 2k60A8 VAL 68 HG13 -0.35 -0.02 -0.11 -0.04 0.97 0.45 2k60A8 VAL 68 HG23 -0.73 0.02 0.03 -0.04 0.95 0.22 2k60A8 ARG 69 H -0.49 0.73 -0.10 -0.55 8.46 8.06 2k60A8 ARG 69 HA -0.32 -0.06 0.29 -0.75 4.34 3.49 2k60A8 ARG 69 HB2 -0.17 -0.11 0.05 -0.04 1.90 1.63 2k60A8 ARG 69 HB3 -0.50 0.02 0.07 -0.04 1.80 1.35 2k60A8 ARG 69 HG2 -0.17 0.09 0.15 -0.04 1.67 1.70 2k60A8 ARG 69 HG3 -0.12 0.04 -0.28 -0.04 1.67 1.27 2k60A8 ARG 69 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 2k60A8 ARG 69 HD3 0.07 -0.07 -0.08 -0.04 3.22 3.10 2k60A8 ASN 70 H -0.24 0.44 -0.59 -0.55 8.53 7.59 2k60A8 ASN 70 HA -0.11 -0.01 0.37 -0.75 4.76 4.25 2k60A8 ASN 70 HB2 -0.13 0.17 0.13 -0.04 2.88 3.01 2k60A8 ASN 70 HB3 -0.14 0.10 0.07 -0.04 2.79 2.77 2k60A8 ASN 70 HD21 -0.08 -0.06 -0.13 -0.04 7.03 6.71 2k60A8 ASN 70 HD22 -0.06 -0.03 -0.17 -0.04 7.74 7.44 2k60A8 ILE 71 H -0.27 0.61 -0.06 -0.55 8.25 7.98 2k60A8 ILE 71 HA -0.09 0.05 0.30 -0.75 4.18 3.69 2k60A8 ILE 71 HB -0.15 -0.00 -0.09 -0.04 1.89 1.61 2k60A8 ILE 71 HG12 -0.14 0.03 -0.12 -0.04 1.49 1.21 2k60A8 ILE 71 HG13 -0.18 -0.02 -0.01 -0.04 1.21 0.96 2k60A8 ILE 71 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2k60A8 ILE 71 HD13 -0.34 -0.02 -0.15 -0.04 0.88 0.33 2k60A8 HIS 72 H -0.34 0.54 -0.29 -0.55 8.41 7.78 2k60A8 HIS 72 HA -0.13 0.08 0.47 -0.75 4.63 4.30 2k60A8 HIS 72 HB2 -0.16 0.05 0.03 -0.04 3.26 3.14 2k60A8 HIS 72 HB3 -0.16 -0.13 -0.11 -0.04 3.20 2.76 2k60A8 HIS 72 HD2 -0.16 -0.17 -0.05 -0.04 6.97 6.54 2k60A8 HIS 72 HE1 -0.15 0.03 -0.17 -0.04 7.75 7.42 2k60A8 LYS 73 H -0.08 0.57 -0.30 -0.55 8.42 8.05 2k60A8 LYS 73 HA -0.08 -0.16 0.45 -0.75 4.32 3.78 2k60A8 LYS 73 HB2 -0.08 -0.15 0.09 -0.04 1.87 1.69 2k60A8 LYS 73 HB3 -0.08 0.15 0.13 -0.04 1.79 1.95 2k60A8 LYS 73 HG2 -0.08 -0.08 -0.02 -0.04 1.46 1.25 2k60A8 LYS 73 HG3 -0.09 0.48 0.14 -0.04 1.46 1.95 2k60A8 LYS 73 HD2 -0.10 0.02 -0.56 -0.04 1.69 1.01 2k60A8 LYS 73 HD3 -0.08 -0.05 -0.11 -0.04 1.68 1.40 2k60A8 LYS 73 HE2 -0.06 0.05 -0.06 -0.04 2.99 2.88 2k60A8 LYS 73 HE3 -0.06 0.02 -0.11 -0.04 2.99 2.79 2k60A8 LEU 74 H -0.07 0.42 -0.48 -0.55 8.37 7.69 2k60A8 LEU 74 HA -0.09 0.02 0.36 -0.75 4.35 3.88 2k60A8 LEU 74 HB2 -0.03 0.46 0.08 -0.04 1.64 2.12 2k60A8 LEU 74 HB3 0.01 -0.06 -0.14 -0.04 1.64 1.41 2k60A8 LEU 74 HG 0.01 -0.08 0.03 -0.04 1.64 1.56 2k60A8 LEU 74 HD13 -0.05 -0.00 -0.08 -0.04 0.93 0.77 2k60A8 LEU 74 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.85 2k60A8 MET 75 H -0.10 0.41 -0.58 -0.55 8.47 7.66 2k60A8 MET 75 HA -0.07 0.06 0.60 -0.75 4.52 4.36 2k60A8 MET 75 HB2 -0.10 0.20 0.05 -0.04 2.15 2.26 2k60A8 MET 75 HB3 -0.09 -0.14 -0.04 -0.04 2.03 1.72 2k60A8 MET 75 HG2 -0.06 -0.13 -0.04 -0.04 2.63 2.36 2k60A8 MET 75 HG3 -0.01 0.05 -0.22 -0.04 2.56 2.34 2k60A8 MET 75 HE3 -0.02 0.06 -0.02 -0.04 2.10 2.08 2k60A8 ASP 76 H -0.18 0.28 -0.24 -0.55 8.40 7.71 2k60A8 ASP 76 HA -0.17 -0.02 0.72 -0.75 4.63 4.41 2k60A8 ASP 76 HB2 -0.10 -0.01 -0.11 -0.04 2.71 2.46 2k60A8 ASP 76 HB3 -0.11 0.08 0.16 -0.04 2.70 2.78 2k60A8 ASP 77 H -0.27 0.17 0.11 -0.55 8.40 7.86 2k60A8 ASP 77 HA -0.47 0.15 0.28 -0.75 4.63 3.84 2k60A8 ASP 77 HB2 -0.05 0.20 0.24 -0.04 2.71 3.07 2k60A8 ASP 77 HB3 -0.05 -0.17 0.22 -0.04 2.70 2.66 2k60A8 ASP 78 H -0.09 -0.05 -0.18 -0.55 8.40 7.53 2k60A8 ASP 78 HA -0.04 0.22 0.56 -0.75 4.63 4.61 2k60A8 ASP 78 HB2 -0.02 0.06 0.06 -0.04 2.71 2.76 2k60A8 ASP 78 HB3 -0.03 -0.06 0.01 -0.04 2.70 2.59 2k60A8 ALA 79 H -0.10 0.06 -0.47 -0.55 8.40 7.34 2k60A8 ALA 79 HA -0.07 -0.09 0.35 -0.75 4.34 3.77 2k60A8 ALA 79 HB3 -0.06 0.10 0.00 -0.04 1.41 1.41 2k60A8 ASN 80 H -0.04 0.08 0.04 -0.55 8.53 8.07 2k60A8 ASN 80 HA -0.01 0.35 0.90 -0.75 4.76 5.24 2k60A8 ASN 80 HB2 -0.00 0.03 0.16 -0.04 2.88 3.03 2k60A8 ASN 80 HB3 -0.01 0.06 -0.09 -0.04 2.79 2.71 2k60A8 ASN 80 HD21 0.00 0.03 -0.06 -0.04 7.03 6.97 2k60A8 ASN 80 HD22 -0.00 0.02 -0.04 -0.04 7.74 7.68 2k60A8 GLY 81 H -0.03 0.10 -0.09 -0.55 8.43 7.87 2k60A8 GLY 81 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2k60A8 GLY 81 HA3 0.02 0.23 0.79 -0.51 4.01 4.54 2k60A8 ASP 82 H -0.01 0.11 -0.30 -0.55 8.40 7.65 2k60A8 ASP 82 HA -0.03 0.33 0.85 -0.75 4.63 5.03 2k60A8 ASP 82 HB2 0.02 0.03 -0.09 -0.04 2.71 2.62 2k60A8 ASP 82 HB3 0.04 0.01 -0.12 -0.04 2.70 2.59 2k60A8 VAL 83 H -0.06 0.85 0.34 -0.55 8.24 8.82 2k60A8 VAL 83 HA -0.05 0.04 1.01 -0.75 4.13 4.38 2k60A8 VAL 83 HB -0.07 0.03 -0.19 -0.04 2.12 1.85 2k60A8 VAL 83 HG13 -0.11 0.06 -0.05 -0.04 0.97 0.82 2k60A8 VAL 83 HG23 -0.04 0.00 -0.14 -0.04 0.95 0.73 2k60A8 ASP 84 H -0.01 0.10 0.18 -0.55 8.40 8.12 2k60A8 ASP 84 HA -0.01 0.27 0.79 -0.75 4.63 4.93 2k60A8 ASP 84 HB2 -0.01 0.14 0.04 -0.04 2.71 2.83 2k60A8 ASP 84 HB3 -0.01 -0.06 0.12 -0.04 2.70 2.72 2k60A8 VAL 85 H -0.03 0.21 0.08 -0.55 8.24 7.94 2k60A8 VAL 85 HA 0.03 0.16 0.25 -0.75 4.13 3.82 2k60A8 VAL 85 HB -0.14 0.07 0.03 -0.04 2.12 2.03 2k60A8 VAL 85 HG13 -0.29 0.02 0.10 -0.04 0.97 0.76 2k60A8 VAL 85 HG23 -0.05 -0.01 0.06 -0.04 0.95 0.91 2k60A8 GLU 86 H 0.00 0.03 -0.22 -0.55 8.60 7.87 2k60A8 GLU 86 HA 0.02 0.18 0.44 -0.75 4.29 4.19 2k60A8 GLU 86 HB2 0.01 -0.04 0.05 -0.04 2.09 2.07 2k60A8 GLU 86 HB3 0.02 0.07 0.06 -0.04 1.99 2.10 2k60A8 GLU 86 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.34 2k60A8 GLU 86 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.25 2k60A8 GLU 87 H 0.02 0.01 -0.24 -0.55 8.60 7.85 2k60A8 GLU 87 HA 0.04 0.12 0.49 -0.75 4.29 4.19 2k60A8 GLU 87 HB2 -0.02 0.09 0.28 -0.04 2.09 2.40 2k60A8 GLU 87 HB3 -0.06 -0.21 0.24 -0.04 1.99 1.92 2k60A8 GLU 87 HG2 -0.01 0.09 0.08 -0.04 2.34 2.46 2k60A8 GLU 87 HG3 -0.00 -0.09 0.12 -0.04 2.34 2.33 2k60A8 SER 88 H 0.07 0.50 -0.08 -0.55 8.46 8.40 2k60A8 SER 88 HA 0.13 0.39 0.73 -0.75 4.49 4.98 2k60A8 SER 88 HB2 0.07 -0.20 0.15 -0.04 3.95 3.92 2k60A8 SER 88 HB3 0.01 0.01 -0.00 -0.04 3.93 3.90 2k60A8 ASP 89 H 0.15 0.20 -0.88 -0.55 8.40 7.32 2k60A8 ASP 89 HA 0.08 0.11 0.24 -0.75 4.63 4.31 2k60A8 ASP 89 HB2 0.06 0.09 0.23 -0.04 2.71 3.05 2k60A8 ASP 89 HB3 0.07 -0.10 0.16 -0.04 2.70 2.79 2k60A8 GLU 90 H 0.04 0.14 0.01 -0.55 8.60 8.24 2k60A8 GLU 90 HA -0.04 0.17 0.85 -0.75 4.29 4.52 2k60A8 GLU 90 HB2 -0.16 0.01 0.07 -0.04 2.09 1.97 2k60A8 GLU 90 HB3 -0.10 0.01 0.10 -0.04 1.99 1.95 2k60A8 GLU 90 HG2 -0.25 -0.03 0.11 -0.04 2.34 2.13 2k60A8 GLU 90 HG3 -0.69 0.06 -0.03 -0.04 2.34 1.63 2k60A8 PHE 91 H 0.11 0.03 -0.25 -0.55 8.34 7.68 2k60A8 PHE 91 HA -0.01 0.01 0.24 -0.75 4.62 4.11 2k60A8 PHE 91 HB2 -0.01 -0.02 0.26 -0.04 3.15 3.34 2k60A8 PHE 91 HB3 -0.02 0.11 0.09 -0.04 3.06 3.19 2k60A8 PHE 91 HD2 -0.01 0.02 0.08 -0.04 7.28 7.34 2k60A8 PHE 91 HE2 -0.01 -0.03 0.05 -0.04 7.38 7.35 2k60A8 PHE 91 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 2k60A8 LEU 92 H 0.16 0.52 0.07 -0.55 8.37 8.57 2k60A8 LEU 92 HA 0.01 0.04 0.08 -0.75 4.35 3.73 2k60A8 LEU 92 HB2 -0.10 -0.00 0.07 -0.04 1.64 1.57 2k60A8 LEU 92 HB3 -0.04 0.04 0.05 -0.04 1.64 1.65 2k60A8 LEU 92 HG -0.15 -0.05 -0.14 -0.04 1.64 1.26 2k60A8 LEU 92 HD13 -0.12 0.00 -0.06 -0.04 0.93 0.71 2k60A8 LEU 92 HD23 -0.78 -0.01 -0.10 -0.04 0.89 -0.04 2k60A8 ARG 93 H 0.04 0.23 -0.47 -0.55 8.46 7.70 2k60A8 ARG 93 HA -0.02 -0.12 -0.02 -0.75 4.34 3.42 2k60A8 ARG 93 HB2 -0.03 0.06 0.16 -0.04 1.90 2.05 2k60A8 ARG 93 HB3 -0.04 0.19 0.02 -0.04 1.80 1.93 2k60A8 ARG 93 HG2 0.04 -0.20 0.07 -0.04 1.67 1.54 2k60A8 ARG 93 HG3 0.02 0.18 0.05 -0.04 1.67 1.87 2k60A8 ARG 93 HD2 -0.02 -0.06 0.14 -0.04 3.22 3.24 2k60A8 ARG 93 HD3 0.01 0.02 0.13 -0.04 3.22 3.34 2k60A8 GLU 94 H -0.02 0.63 0.01 -0.55 8.60 8.68 2k60A8 GLU 94 HA 0.01 0.01 0.16 -0.75 4.29 3.72 2k60A8 GLU 94 HB2 -0.04 0.02 0.16 -0.04 2.09 2.19 2k60A8 GLU 94 HB3 -0.01 -0.02 0.02 -0.04 1.99 1.94 2k60A8 GLU 94 HG2 -0.04 0.00 -0.03 -0.04 2.34 2.23 2k60A8 GLU 94 HG3 -0.06 0.09 0.10 -0.04 2.34 2.43 2k60A8 ASP 95 H 0.02 0.61 0.07 -0.55 8.40 8.56 2k60A8 ASP 95 HA 0.04 -0.04 0.10 -0.75 4.63 3.98 2k60A8 ASP 95 HB2 0.09 -0.05 0.08 -0.04 2.71 2.79 2k60A8 ASP 95 HB3 0.09 -0.01 -0.21 -0.04 2.70 2.52 2k60A8 LEU 96 H 0.04 0.32 -0.25 -0.55 8.37 7.94 2k60A8 LEU 96 HA 0.10 0.14 0.53 -0.75 4.35 4.36 2k60A8 LEU 96 HB2 0.07 0.01 0.13 -0.04 1.64 1.80 2k60A8 LEU 96 HB3 0.04 0.04 -0.13 -0.04 1.64 1.56 2k60A8 LEU 96 HG -0.00 0.20 -0.01 -0.04 1.64 1.79 2k60A8 LEU 96 HD13 -0.00 -0.03 -0.24 -0.04 0.93 0.61 2k60A8 LEU 96 HD23 -0.00 -0.03 -0.20 -0.04 0.89 0.62 2k60A8 ASN 97 H 0.00 0.38 0.02 -0.55 8.53 8.39 2k60A8 ASN 97 HA -0.17 0.17 0.66 -0.75 4.76 4.67 2k60A8 ASN 97 HB2 -0.08 0.14 -0.13 -0.04 2.88 2.78 2k60A8 ASN 97 HB3 -0.13 -0.18 -0.28 -0.04 2.79 2.15 2k60A8 ASN 97 HD21 -0.38 0.07 0.20 -0.04 7.03 6.88 2k60A8 ASN 97 HD22 -0.26 -0.09 0.07 -0.04 7.74 7.42 2k60A8 TYR 98 H 0.08 0.42 0.03 -0.55 8.29 8.27 2k60A8 TYR 98 HA 0.02 0.07 0.36 -0.75 4.56 4.25 2k60A8 TYR 98 HB2 0.04 -0.08 0.13 -0.04 3.06 3.11 2k60A8 TYR 98 HB3 0.02 0.04 -0.02 -0.04 2.98 2.98 2k60A8 TYR 98 HD2 0.03 0.05 -0.19 -0.04 7.15 7.00 2k60A8 TYR 98 HE2 0.01 -0.02 -0.02 -0.04 6.85 6.78 2k60A8 HIS 99 H -0.11 0.23 -1.02 -0.55 8.41 6.97 2k60A8 HIS 99 HA -0.02 0.06 0.43 -0.75 4.63 4.35 2k60A8 HIS 99 HB2 -0.02 0.12 -0.18 -0.04 3.26 3.15 2k60A8 HIS 99 HB3 -0.11 -0.11 0.15 -0.04 3.20 3.08 2k60A8 HIS 99 HD2 0.03 0.07 0.09 -0.04 6.97 7.11 2k60A8 HIS 99 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.65 2k60A8 ASP 100 H -0.01 0.30 0.15 -0.55 8.40 8.29 2k60A8 ASP 100 HA -0.01 0.27 1.04 -0.75 4.63 5.17 2k60A8 ASP 100 HB2 0.04 0.01 0.11 -0.04 2.71 2.83 2k60A8 ASP 100 HB3 0.03 -0.12 0.04 -0.04 2.70 2.61 2k60A8 PRO 101 HA -0.05 0.18 0.33 -0.51 4.44 4.38 2k60A8 PRO 101 HB2 0.00 -0.01 -0.02 -0.04 2.28 2.21 2k60A8 PRO 101 HB3 -0.01 0.02 -0.18 -0.04 2.02 1.82 2k60A8 PRO 101 HG2 0.24 0.02 -0.10 -0.04 2.03 2.15 2k60A8 PRO 101 HG3 0.14 0.15 0.02 -0.04 2.03 2.29 2k60A8 PRO 101 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 2k60A8 PRO 101 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2k60A8 THR 102 H 0.05 0.18 -0.26 -0.55 8.28 7.69 2k60A8 THR 102 HA 0.12 0.04 0.32 -0.75 4.39 4.12 2k60A8 THR 102 HB 0.02 0.04 0.01 -0.04 4.32 4.35 2k60A8 THR 102 HG23 0.03 0.02 -0.03 -0.04 1.22 1.21 2k60A8 VAL 103 H -0.02 0.17 -0.30 -0.55 8.24 7.54 2k60A8 VAL 103 HA 0.01 0.10 0.41 -0.75 4.13 3.90 2k60A8 VAL 103 HB -0.10 -0.00 0.07 -0.04 2.12 2.05 2k60A8 VAL 103 HG13 -0.22 0.04 0.06 -0.04 0.97 0.81 2k60A8 VAL 103 HG23 -0.31 0.03 -0.06 -0.04 0.95 0.56 2k60A8 LYS 104 H -0.07 0.12 -0.20 -0.55 8.42 7.72 2k60A8 LYS 104 HA 0.07 0.14 0.37 -0.75 4.32 4.15 2k60A8 LYS 104 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.81 2k60A8 LYS 104 HB3 -0.09 -0.01 -0.09 -0.04 1.79 1.55 2k60A8 LYS 104 HG2 -0.05 0.01 -0.06 -0.04 1.46 1.32 2k60A8 LYS 104 HG3 -0.03 0.04 -0.07 -0.04 1.46 1.36 2k60A8 LYS 104 HD2 0.14 0.01 -0.24 -0.04 1.69 1.55 2k60A8 LYS 104 HD3 -0.00 -0.04 -0.12 -0.04 1.68 1.47 2k60A8 LYS 104 HE2 0.16 -0.14 0.15 -0.04 2.99 3.11 2k60A8 LYS 104 HE3 0.36 0.05 -0.08 -0.04 2.99 3.28 2k60A8 HIS 105 H 0.07 0.73 -0.03 -0.55 8.41 8.64 2k60A8 HIS 105 HA 0.10 0.09 0.32 -0.75 4.63 4.39 2k60A8 HIS 105 HB2 0.03 0.03 -0.00 -0.04 3.26 3.28 2k60A8 HIS 105 HB3 0.06 -0.20 -0.27 -0.04 3.20 2.74 2k60A8 HIS 105 HD2 0.00 -0.11 -0.33 -0.04 6.97 6.49 2k60A8 HIS 105 HE1 -0.01 -0.09 -0.24 -0.04 7.75 7.37 2k60A8 SER 106 H 0.16 0.64 -0.12 -0.55 8.46 8.60 2k60A8 SER 106 HA 0.14 -0.18 0.24 -0.75 4.49 3.94 2k60A8 SER 106 HB2 0.08 0.12 0.08 -0.04 3.95 4.20 2k60A8 SER 106 HB3 0.07 0.12 0.14 -0.04 3.93 4.22 2k60A8 THR 107 H 0.15 0.39 -0.34 -0.55 8.28 7.94 2k60A8 THR 107 HA 0.13 0.05 0.63 -0.75 4.39 4.45 2k60A8 THR 107 HB 0.29 0.00 0.17 -0.04 4.32 4.74 2k60A8 THR 107 HG23 0.21 -0.00 -0.06 -0.04 1.22 1.32 2k60A8 PHE 108 H 0.27 0.51 -0.08 -0.55 8.34 8.49 2k60A8 PHE 108 HA 0.05 0.11 0.44 -0.75 4.62 4.46 2k60A8 PHE 108 HB2 0.04 0.04 0.10 -0.04 3.15 3.29 2k60A8 PHE 108 HB3 0.07 -0.01 0.17 -0.04 3.06 3.25 2k60A8 PHE 108 HD2 0.07 0.23 0.06 -0.04 7.28 7.60 2k60A8 PHE 108 HE2 0.06 -0.02 -0.15 -0.04 7.38 7.23 2k60A8 PHE 108 HZ 0.05 -0.12 0.02 -0.04 7.32 7.24 2k60A8 HIS 109 H 0.36 0.46 0.02 -0.55 8.41 8.70 2k60A8 HIS 109 HA -0.10 0.07 0.39 -0.75 4.63 4.24 2k60A8 HIS 109 HB2 0.24 0.20 -0.01 -0.04 3.26 3.65 2k60A8 HIS 109 HB3 0.11 -0.15 -0.24 -0.04 3.20 2.88 2k60A8 HIS 109 HD2 0.11 0.08 0.04 -0.04 6.97 7.16 2k60A8 HIS 109 HE1 0.03 -0.00 0.04 -0.04 7.75 7.77 2k60A8 GLY 110 H 0.13 0.17 -0.35 -0.55 8.43 7.84 2k60A8 GLY 110 HA2 0.02 0.40 0.38 -0.51 4.01 4.31 2k60A8 GLY 110 HA3 -0.05 0.12 0.73 -0.51 4.01 4.30 2k60A8 GLU 111 H -0.02 0.33 -0.56 -0.55 8.60 7.80 2k60A8 GLU 111 HA 0.06 0.19 0.91 -0.75 4.29 4.70 2k60A8 GLU 111 HB2 0.01 0.04 0.03 -0.04 2.09 2.13 2k60A8 GLU 111 HB3 0.15 -0.03 0.18 -0.04 1.99 2.25 2k60A8 GLU 111 HG2 0.06 -0.00 -0.07 -0.04 2.34 2.28 2k60A8 GLU 111 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 2k60A8 ASP 112 H 0.10 0.39 -0.28 -0.55 8.40 8.06 2k60A8 ASP 112 HA 0.15 -0.06 -0.28 -0.75 4.63 3.68 2k60A8 ASP 112 HB2 0.05 0.07 0.07 -0.04 2.71 2.85 2k60A8 ASP 112 HB3 -0.01 0.01 0.02 -0.04 2.70 2.68 2k60A8 LYS 113 H 0.20 0.15 -0.09 -0.55 8.42 8.13 2k60A8 LYS 113 HA -0.13 0.10 0.96 -0.75 4.32 4.49 2k60A8 LYS 113 HB2 -0.43 0.13 0.14 -0.04 1.87 1.66 2k60A8 LYS 113 HB3 -0.29 -0.13 0.19 -0.04 1.79 1.52 2k60A8 LYS 113 HG2 -0.07 -0.14 0.02 -0.04 1.46 1.23 2k60A8 LYS 113 HG3 -0.02 0.24 -0.75 -0.04 1.46 0.89 2k60A8 LYS 113 HD2 0.17 0.27 -0.08 -0.04 1.69 2.00 2k60A8 LYS 113 HD3 0.05 -0.09 -0.01 -0.04 1.68 1.59 2k60A8 LYS 113 HE2 0.00 -0.07 -0.04 -0.04 2.99 2.84 2k60A8 LYS 113 HE3 0.02 0.02 -0.15 -0.04 2.99 2.84 2k60A8 LEU 114 H -0.88 0.13 0.17 -0.55 8.37 7.24 2k60A8 LEU 114 HA -0.02 0.42 0.54 -0.75 4.35 4.53 2k60A8 LEU 114 HB2 -0.13 0.01 0.09 -0.04 1.64 1.57 2k60A8 LEU 114 HB3 0.03 -0.02 -0.07 -0.04 1.64 1.55 2k60A8 LEU 114 HG -0.04 -0.01 -0.06 -0.04 1.64 1.49 2k60A8 LEU 114 HD13 -0.15 -0.03 0.06 -0.04 0.93 0.77 2k60A8 LEU 114 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2k60A8 ILE 115 H -0.03 0.45 0.35 -0.55 8.25 8.48 2k60A8 ILE 115 HA -0.56 0.20 0.81 -0.75 4.18 3.88 2k60A8 ILE 115 HB -0.23 -0.11 0.10 -0.04 1.89 1.60 2k60A8 ILE 115 HG12 -0.06 0.02 -0.10 -0.04 1.49 1.31 2k60A8 ILE 115 HG13 -0.23 -0.01 -0.09 -0.04 1.21 0.84 2k60A8 ILE 115 HG23 -0.64 0.03 -0.06 -0.04 0.93 0.22 2k60A8 ILE 115 HD13 0.04 0.06 -0.24 -0.04 0.88 0.70 2k60A8 SER 116 H -0.66 0.27 0.14 -0.55 8.46 7.67 2k60A8 SER 116 HA -0.06 0.32 1.16 -0.75 4.49 5.16 2k60A8 SER 116 HB2 0.14 0.02 -0.12 -0.04 3.95 3.95 2k60A8 SER 116 HB3 0.19 -0.11 0.03 -0.04 3.93 4.00 2k60A8 VAL 117 H 0.01 0.61 0.30 -0.55 8.24 8.61 2k60A8 VAL 117 HA 0.11 0.13 0.13 -0.75 4.13 3.75 2k60A8 VAL 117 HB -0.07 0.02 0.01 -0.04 2.12 2.04 2k60A8 VAL 117 HG13 -0.00 0.06 0.02 -0.04 0.97 1.01 2k60A8 VAL 117 HG23 -0.07 0.02 0.01 -0.04 0.95 0.87 2k60A8 GLU 118 H 0.14 0.15 -0.01 -0.55 8.60 8.34 2k60A8 GLU 118 HA 0.36 0.13 0.38 -0.75 4.29 4.41 2k60A8 GLU 118 HB2 0.41 0.06 0.08 -0.04 2.09 2.60 2k60A8 GLU 118 HB3 0.33 0.01 0.11 -0.04 1.99 2.40 2k60A8 GLU 118 HG2 0.18 0.05 0.03 -0.04 2.34 2.55 2k60A8 GLU 118 HG3 0.21 -0.15 0.05 -0.04 2.34 2.41 2k60A8 ASP 119 H 0.24 0.08 -0.25 -0.55 8.40 7.92 2k60A8 ASP 119 HA 0.24 0.12 0.38 -0.75 4.63 4.62 2k60A8 ASP 119 HB2 0.28 -0.07 0.07 -0.04 2.71 2.95 2k60A8 ASP 119 HB3 0.58 0.09 0.02 -0.04 2.70 3.36 2k60A8 LEU 120 H 0.16 0.33 -0.16 -0.55 8.37 8.15 2k60A8 LEU 120 HA 0.17 0.13 0.57 -0.75 4.35 4.47 2k60A8 LEU 120 HB2 -0.19 0.02 0.10 -0.04 1.64 1.53 2k60A8 LEU 120 HB3 -0.30 0.05 -0.05 -0.04 1.64 1.30 2k60A8 LEU 120 HG -0.66 -0.01 0.06 -0.04 1.64 0.99 2k60A8 LEU 120 HD13 -1.00 -0.03 -0.20 -0.04 0.93 -0.34 2k60A8 LEU 120 HD23 -0.27 0.02 0.04 -0.04 0.89 0.65 2k60A8 TRP 121 H 0.39 0.49 -0.19 -0.55 7.97 8.12 2k60A8 TRP 121 HA 0.41 0.02 0.46 -0.75 4.62 4.75 2k60A8 TRP 121 HB2 0.02 0.02 0.14 -0.04 3.23 3.37 2k60A8 TRP 121 HB3 0.21 0.27 0.25 -0.04 3.23 3.92 2k60A8 TRP 121 HD1 0.57 0.01 0.01 -0.04 7.22 7.77 2k60A8 TRP 121 HE1 0.47 -0.05 -0.03 -0.04 10.20 10.55 2k60A8 TRP 121 HE3 0.27 0.11 0.05 -0.04 7.59 7.98 2k60A8 TRP 121 HZ2 0.14 -0.02 -0.01 -0.04 7.44 7.51 2k60A8 TRP 121 HZ3 0.09 -0.00 -0.01 -0.04 7.13 7.17 2k60A8 TRP 121 HH2 0.04 0.00 -0.01 -0.04 7.19 7.18 2k60A8 LYS 122 H 0.30 0.43 -0.19 -0.55 8.42 8.40 2k60A8 LYS 122 HA -0.35 -0.00 0.43 -0.75 4.32 3.64 2k60A8 LYS 122 HB2 0.09 0.16 0.23 -0.04 1.87 2.31 2k60A8 LYS 122 HB3 -0.05 0.01 -0.02 -0.04 1.79 1.70 2k60A8 LYS 122 HG2 0.05 -0.03 0.03 -0.04 1.46 1.46 2k60A8 LYS 122 HG3 -0.11 -0.02 0.04 -0.04 1.46 1.33 2k60A8 LYS 122 HD2 0.01 -0.08 -0.00 -0.04 1.69 1.57 2k60A8 LYS 122 HD3 0.35 0.35 0.09 -0.04 1.68 2.43 2k60A8 LYS 122 HE2 0.15 -0.00 -0.01 -0.04 2.99 3.08 2k60A8 LYS 122 HE3 0.58 -0.06 -0.02 -0.04 2.99 3.45 2k60A8 ALA 123 H 0.12 0.49 -0.14 -0.55 8.40 8.32 2k60A8 ALA 123 HA -0.02 0.01 0.34 -0.75 4.34 3.92 2k60A8 ALA 123 HB3 0.13 0.04 0.15 -0.04 1.41 1.69 2k60A8 TRP 124 H 0.26 0.83 0.02 -0.55 7.97 8.54 2k60A8 TRP 124 HA -0.05 0.01 0.42 -0.75 4.62 4.25 2k60A8 TRP 124 HB2 0.07 0.12 0.16 -0.04 3.23 3.54 2k60A8 TRP 124 HB3 0.04 0.06 0.22 -0.04 3.23 3.51 2k60A8 TRP 124 HD1 0.05 -0.09 0.01 -0.04 7.22 7.14 2k60A8 TRP 124 HE1 0.19 0.49 -0.02 -0.04 10.20 10.82 2k60A8 TRP 124 HE3 0.13 0.08 0.10 -0.04 7.59 7.86 2k60A8 TRP 124 HZ2 0.44 -0.08 0.01 -0.04 7.44 7.77 2k60A8 TRP 124 HZ3 0.58 -0.09 -0.03 -0.04 7.13 7.55 2k60A8 TRP 124 HH2 0.50 -0.10 0.01 -0.04 7.19 7.56 2k60A8 LYS 125 H -0.31 0.58 -0.17 -0.55 8.42 7.97 2k60A8 LYS 125 HA -1.45 -0.04 0.36 -0.75 4.32 2.44 2k60A8 LYS 125 HB2 -0.72 0.16 0.13 -0.04 1.87 1.40 2k60A8 LYS 125 HB3 -1.01 -0.07 0.09 -0.04 1.79 0.75 2k60A8 LYS 125 HG2 -2.01 -0.08 0.03 -0.04 1.46 -0.64 2k60A8 LYS 125 HG3 -0.94 0.26 0.12 -0.04 1.46 0.85 2k60A8 LYS 125 HD2 -0.89 -0.04 0.01 -0.04 1.69 0.73 2k60A8 LYS 125 HD3 -0.99 -0.11 -0.02 -0.04 1.68 0.53 2k60A8 LYS 125 HE2 -1.77 0.01 -0.25 -0.04 2.99 0.93 2k60A8 LYS 125 HE3 -0.85 0.08 -0.01 -0.04 2.99 2.16 2k60A8 SER 126 H -0.26 0.37 -0.52 -0.55 8.46 7.51 2k60A8 SER 126 HA -0.21 0.08 0.79 -0.75 4.49 4.39 2k60A8 SER 126 HB2 -0.18 -0.05 0.04 -0.04 3.95 3.72 2k60A8 SER 126 HB3 -0.13 0.09 0.09 -0.04 3.93 3.93 2k60A8 SER 127 H -0.22 0.30 -0.32 -0.55 8.46 7.67 2k60A8 SER 127 HA -0.19 0.17 0.77 -0.75 4.49 4.48 2k60A8 SER 127 HB2 -0.08 0.24 -0.01 -0.04 3.95 4.06 2k60A8 SER 127 HB3 -0.10 0.02 0.17 -0.04 3.93 3.98 2k60A8 GLU 128 H -0.40 0.22 0.17 -0.55 8.60 8.04 2k60A8 GLU 128 HA -0.53 0.14 0.43 -0.75 4.29 3.58 2k60A8 GLU 128 HB2 -0.91 0.01 0.09 -0.04 2.09 1.24 2k60A8 GLU 128 HB3 -1.25 -0.02 0.03 -0.04 1.99 0.72 2k60A8 GLU 128 HG2 -0.29 0.04 0.06 -0.04 2.34 2.11 2k60A8 GLU 128 HG3 -0.22 0.01 0.03 -0.04 2.34 2.12 2k60A8 VAL 129 H -0.54 0.10 -0.33 -0.55 8.24 6.92 2k60A8 VAL 129 HA -0.52 0.02 0.29 -0.75 4.13 3.17 2k60A8 VAL 129 HB 0.22 0.08 0.10 -0.04 2.12 2.47 2k60A8 VAL 129 HG13 0.36 0.01 -0.11 -0.04 0.97 1.19 2k60A8 VAL 129 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.74 2k60A8 TYR 130 H -0.16 0.40 -0.13 -0.55 8.29 7.86 2k60A8 TYR 130 HA -0.08 -0.04 0.26 -0.75 4.56 3.94 2k60A8 TYR 130 HB2 -1.51 -0.03 -0.14 -0.04 3.06 1.33 2k60A8 TYR 130 HB3 -0.60 0.27 0.11 -0.04 2.98 2.71 2k60A8 TYR 130 HD2 -0.79 0.08 -0.08 -0.04 7.15 6.33 2k60A8 TYR 130 HE2 -0.26 -0.04 -0.00 -0.04 6.85 6.51 2k60A8 ASN 131 H -0.29 0.16 -0.75 -0.55 8.53 7.10 2k60A8 ASN 131 HA -0.20 0.07 0.48 -0.75 4.76 4.36 2k60A8 ASN 131 HB2 -0.35 0.03 0.07 -0.04 2.88 2.59 2k60A8 ASN 131 HB3 -0.15 -0.10 0.09 -0.04 2.79 2.59 2k60A8 ASN 131 HD21 -0.23 -0.14 -0.15 -0.04 7.03 6.47 2k60A8 ASN 131 HD22 -0.16 0.05 -0.22 -0.04 7.74 7.37 2k60A8 TRP 132 H -0.09 0.40 -0.35 -0.55 7.97 7.38 2k60A8 TRP 132 HA -0.11 -0.02 0.64 -0.75 4.62 4.38 2k60A8 TRP 132 HB2 -0.10 0.20 0.21 -0.04 3.23 3.50 2k60A8 TRP 132 HB3 -0.12 -0.12 -0.02 -0.04 3.23 2.93 2k60A8 TRP 132 HD1 -0.15 -0.03 -0.04 -0.04 7.22 6.95 2k60A8 TRP 132 HE1 -0.25 -0.01 -0.05 -0.04 10.20 9.85 2k60A8 TRP 132 HE3 -0.28 0.01 -0.07 -0.04 7.59 7.21 2k60A8 TRP 132 HZ2 -0.54 0.01 -0.06 -0.04 7.44 6.81 2k60A8 TRP 132 HZ3 -0.51 0.02 -0.08 -0.04 7.13 6.52 2k60A8 TRP 132 HH2 -0.67 0.02 -0.06 -0.04 7.19 6.43 2k60A8 THR 133 H 0.13 0.13 0.25 -0.55 8.28 8.25 2k60A8 THR 133 HA 0.04 0.21 0.63 -0.75 4.39 4.52 2k60A8 THR 133 HB 0.02 0.19 0.17 -0.04 4.32 4.65 2k60A8 THR 133 HG23 -0.00 -0.06 0.02 -0.04 1.22 1.14 2k60A8 VAL 134 H 0.01 0.20 0.20 -0.55 8.24 8.09 2k60A8 VAL 134 HA 0.03 0.37 0.50 -0.75 4.13 4.28 2k60A8 VAL 134 HB -0.04 -0.07 0.15 -0.04 2.12 2.13 2k60A8 VAL 134 HG13 0.01 0.04 0.05 -0.04 0.97 1.03 2k60A8 VAL 134 HG23 0.06 0.07 0.02 -0.04 0.95 1.06 2k60A8 ASP 135 H -0.07 0.11 -0.06 -0.55 8.40 7.84 2k60A8 ASP 135 HA -0.18 0.08 0.31 -0.75 4.63 4.08 2k60A8 ASP 135 HB2 -0.08 0.03 0.11 -0.04 2.71 2.73 2k60A8 ASP 135 HB3 -0.07 -0.01 0.04 -0.04 2.70 2.63 2k60A8 GLU 136 H -0.08 0.08 -0.46 -0.55 8.60 7.59 2k60A8 GLU 136 HA -0.26 0.08 0.32 -0.75 4.29 3.68 2k60A8 GLU 136 HB2 -0.13 0.18 0.07 -0.04 2.09 2.17 2k60A8 GLU 136 HB3 -1.01 0.07 -0.01 -0.04 1.99 0.99 2k60A8 GLU 136 HG2 -0.05 -0.12 0.05 -0.04 2.34 2.17 2k60A8 GLU 136 HG3 0.12 0.03 0.11 -0.04 2.34 2.56 2k60A8 VAL 137 H -0.06 0.50 -0.13 -0.55 8.24 8.00 2k60A8 VAL 137 HA -0.02 0.06 0.32 -0.75 4.13 3.73 2k60A8 VAL 137 HB 0.10 0.02 -0.12 -0.04 2.12 2.08 2k60A8 VAL 137 HG13 0.07 -0.01 -0.32 -0.04 0.97 0.67 2k60A8 VAL 137 HG23 0.14 -0.00 -0.15 -0.04 0.95 0.89 2k60A8 VAL 138 H -0.04 0.62 -0.25 -0.55 8.24 8.02 2k60A8 VAL 138 HA 0.06 0.01 0.39 -0.75 4.13 3.84 2k60A8 VAL 138 HB -0.14 0.11 0.15 -0.04 2.12 2.19 2k60A8 VAL 138 HG13 -0.04 -0.02 -0.13 -0.04 0.97 0.75 2k60A8 VAL 138 HG23 -0.15 0.03 -0.01 -0.04 0.95 0.78 2k60A8 GLN 139 H -0.07 0.59 -0.09 -0.55 8.47 8.36 2k60A8 GLN 139 HA -0.14 0.01 0.33 -0.75 4.36 3.80 2k60A8 GLN 139 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.13 2k60A8 GLN 139 HB3 -0.08 -0.01 0.11 -0.04 2.02 2.01 2k60A8 GLN 139 HG2 -0.08 0.17 0.26 -0.04 2.40 2.70 2k60A8 GLN 139 HG3 0.08 0.03 -0.07 -0.04 2.39 2.39 2k60A8 GLN 139 HE21 -0.09 0.09 -0.25 -0.04 6.97 6.68 2k60A8 GLN 139 HE22 -0.05 -0.03 -0.08 -0.04 7.69 7.48 2k60A8 TRP 140 H 0.13 0.42 -0.39 -0.55 7.97 7.58 2k60A8 TRP 140 HA -0.04 0.06 0.37 -0.75 4.62 4.26 2k60A8 TRP 140 HB2 -0.41 0.26 0.10 -0.04 3.23 3.13 2k60A8 TRP 140 HB3 -0.16 0.03 0.06 -0.04 3.23 3.12 2k60A8 TRP 140 HD1 -0.08 0.00 -0.15 -0.04 7.22 6.95 2k60A8 TRP 140 HE1 -0.15 0.04 -0.07 -0.04 10.20 9.98 2k60A8 TRP 140 HE3 -0.26 -0.02 -0.10 -0.04 7.59 7.17 2k60A8 TRP 140 HZ2 0.03 0.03 -0.04 -0.04 7.44 7.41 2k60A8 TRP 140 HZ3 -0.04 -0.01 -0.05 -0.04 7.13 6.99 2k60A8 TRP 140 HH2 0.15 0.01 -0.04 -0.04 7.19 7.27 2k60A8 LEU 141 H 0.14 0.80 -0.04 -0.55 8.37 8.72 2k60A8 LEU 141 HA 0.08 0.02 0.32 -0.75 4.35 4.01 2k60A8 LEU 141 HB2 0.09 -0.05 0.06 -0.04 1.64 1.70 2k60A8 LEU 141 HB3 0.12 0.20 0.12 -0.04 1.64 2.04 2k60A8 LEU 141 HG 0.06 0.12 0.04 -0.04 1.64 1.82 2k60A8 LEU 141 HD13 0.12 -0.04 -0.17 -0.04 0.93 0.80 2k60A8 LEU 141 HD23 0.17 -0.04 -0.05 -0.04 0.89 0.94 2k60A8 ILE 142 H -0.04 0.55 -0.25 -0.55 8.25 7.96 2k60A8 ILE 142 HA -0.03 -0.06 0.55 -0.75 4.18 3.88 2k60A8 ILE 142 HB -0.15 -0.03 -0.04 -0.04 1.89 1.62 2k60A8 ILE 142 HG12 -0.20 0.20 0.19 -0.04 1.49 1.65 2k60A8 ILE 142 HG13 -0.17 0.08 0.09 -0.04 1.21 1.17 2k60A8 ILE 142 HG23 -0.32 0.07 -0.01 -0.04 0.93 0.63 2k60A8 ILE 142 HD13 -0.48 -0.04 -0.04 -0.04 0.88 0.28 2k60A8 THR 143 H -0.12 0.57 -0.10 -0.55 8.28 8.07 2k60A8 THR 143 HA -0.20 0.01 0.11 -0.75 4.39 3.55 2k60A8 THR 143 HB -0.17 0.04 0.16 -0.04 4.32 4.31 2k60A8 THR 143 HG23 -0.42 0.00 -0.02 -0.04 1.22 0.74 2k60A8 TYR 144 H -0.11 0.22 -0.54 -0.55 8.29 7.30 2k60A8 TYR 144 HA -0.25 0.20 0.98 -0.75 4.56 4.73 2k60A8 TYR 144 HB2 -0.51 0.27 0.09 -0.04 3.06 2.87 2k60A8 TYR 144 HB3 -0.25 -0.04 -0.07 -0.04 2.98 2.58 2k60A8 TYR 144 HD2 -0.89 0.01 -0.02 -0.04 7.15 6.21 2k60A8 TYR 144 HE2 -0.87 -0.03 -0.04 -0.04 6.85 5.87 2k60A8 VAL 145 H -0.00 0.34 0.13 -0.55 8.24 8.15 2k60A8 VAL 145 HA -0.00 0.14 0.56 -0.75 4.13 4.07 2k60A8 VAL 145 HB 0.03 0.14 0.20 -0.04 2.12 2.45 2k60A8 VAL 145 HG13 0.00 -0.04 -0.11 -0.04 0.97 0.78 2k60A8 VAL 145 HG23 0.03 0.01 0.00 -0.04 0.95 0.95 2k60A8 GLU 146 H -0.04 0.37 -0.01 -0.55 8.60 8.38 2k60A8 GLU 146 HA -0.04 0.19 0.29 -0.75 4.29 3.98 2k60A8 GLU 146 HB2 -0.01 0.08 0.26 -0.04 2.09 2.38 2k60A8 GLU 146 HB3 -0.03 -0.10 0.16 -0.04 1.99 1.98 2k60A8 GLU 146 HG2 -0.08 0.06 -0.23 -0.04 2.34 2.04 2k60A8 GLU 146 HG3 -0.05 0.12 -0.68 -0.04 2.34 1.69 2k60A8 LEU 147 H 0.04 0.22 -0.15 -0.55 8.37 7.93 2k60A8 LEU 147 HA 0.08 0.25 0.80 -0.75 4.35 4.72 2k60A8 LEU 147 HB2 0.10 0.06 -0.03 -0.04 1.64 1.74 2k60A8 LEU 147 HB3 0.16 -0.15 -0.00 -0.04 1.64 1.60 2k60A8 LEU 147 HG 0.32 -0.02 -0.07 -0.04 1.64 1.82 2k60A8 LEU 147 HD13 0.09 -0.02 -0.01 -0.04 0.93 0.95 2k60A8 LEU 147 HD23 0.14 0.04 -0.15 -0.04 0.89 0.88 2k60A8 PRO 148 HA 0.36 0.11 0.45 -0.51 4.44 4.85 2k60A8 PRO 148 HB2 0.11 0.01 0.14 -0.04 2.28 2.50 2k60A8 PRO 148 HB3 0.16 0.05 0.09 -0.04 2.02 2.27 2k60A8 PRO 148 HG2 0.05 0.02 0.06 -0.04 2.03 2.13 2k60A8 PRO 148 HG3 0.05 0.11 0.01 -0.04 2.03 2.17 2k60A8 PRO 148 HD2 0.07 0.05 0.16 -0.04 3.68 3.91 2k60A8 PRO 148 HD3 0.06 0.66 0.39 -0.04 3.65 4.71 2k60A8 GLN 149 H 0.16 0.19 -0.88 -0.55 8.47 7.40 2k60A8 GLN 149 HA -0.00 0.15 0.54 -0.75 4.36 4.29 2k60A8 GLN 149 HB2 0.04 0.07 0.01 -0.04 2.15 2.22 2k60A8 GLN 149 HB3 0.09 0.02 -0.03 -0.04 2.02 2.06 2k60A8 GLN 149 HG2 0.00 0.01 0.14 -0.04 2.40 2.52 2k60A8 GLN 149 HG3 0.00 -0.20 0.26 -0.04 2.39 2.41 2k60A8 GLN 149 HE21 -0.04 0.47 -0.02 -0.04 6.97 7.33 2k60A8 GLN 149 HE22 -0.03 -0.05 -0.15 -0.04 7.69 7.42 2k60A8 TYR 150 H 0.36 0.19 -0.74 -0.55 8.29 7.54 2k60A8 TYR 150 HA 0.15 0.06 0.21 -0.75 4.56 4.22 2k60A8 TYR 150 HB2 0.18 -0.01 0.04 -0.04 3.06 3.22 2k60A8 TYR 150 HB3 0.10 0.17 0.10 -0.04 2.98 3.31 2k60A8 TYR 150 HD2 0.13 -0.06 -0.10 -0.04 7.15 7.09 2k60A8 TYR 150 HE2 0.07 0.03 -0.01 -0.04 6.85 6.91 2k60A8 GLU 151 H -0.67 0.18 -0.23 -0.55 8.60 7.33 2k60A8 GLU 151 HA -0.20 0.06 0.32 -0.75 4.29 3.72 2k60A8 GLU 151 HB2 -0.44 0.04 0.09 -0.04 2.09 1.75 2k60A8 GLU 151 HB3 -0.29 -0.05 0.10 -0.04 1.99 1.72 2k60A8 GLU 151 HG2 -0.17 0.03 -0.01 -0.04 2.34 2.15 2k60A8 GLU 151 HG3 -0.24 0.03 -0.20 -0.04 2.34 1.89 2k60A8 GLU 152 H -0.17 0.11 -0.19 -0.55 8.60 7.80 2k60A8 GLU 152 HA -0.16 0.05 0.27 -0.75 4.29 3.70 2k60A8 GLU 152 HB2 -0.06 0.12 0.20 -0.04 2.09 2.31 2k60A8 GLU 152 HB3 -0.06 0.06 0.09 -0.04 1.99 2.04 2k60A8 GLU 152 HG2 -0.06 0.06 0.06 -0.04 2.34 2.36 2k60A8 GLU 152 HG3 -0.09 0.00 0.05 -0.04 2.34 2.27 2k60A8 THR 153 H 0.01 0.54 -0.10 -0.55 8.28 8.18 2k60A8 THR 153 HA 0.02 0.04 0.28 -0.75 4.39 3.98 2k60A8 THR 153 HB 0.09 -0.00 0.03 -0.04 4.32 4.39 2k60A8 THR 153 HG23 0.18 0.04 -0.04 -0.04 1.22 1.37 2k60A8 PHE 154 H 0.16 0.75 -0.02 -0.55 8.34 8.68 2k60A8 PHE 154 HA 0.06 -0.09 0.52 -0.75 4.62 4.36 2k60A8 PHE 154 HB2 0.08 -0.09 0.15 -0.04 3.15 3.24 2k60A8 PHE 154 HB3 0.11 0.04 0.14 -0.04 3.06 3.31 2k60A8 PHE 154 HD2 0.10 0.04 -0.26 -0.04 7.28 7.12 2k60A8 PHE 154 HE2 0.05 -0.05 -0.07 -0.04 7.38 7.27 2k60A8 PHE 154 HZ 0.04 -0.01 -0.02 -0.04 7.32 7.28 2k60A8 ARG 155 H -0.54 0.55 -0.13 -0.55 8.46 7.79 2k60A8 ARG 155 HA -0.14 0.07 0.55 -0.75 4.34 4.06 2k60A8 ARG 155 HB2 -0.19 -0.04 0.09 -0.04 1.90 1.71 2k60A8 ARG 155 HB3 -0.59 -0.06 0.09 -0.04 1.80 1.20 2k60A8 ARG 155 HG2 -0.31 0.22 0.18 -0.04 1.67 1.73 2k60A8 ARG 155 HG3 -0.16 -0.02 -0.08 -0.04 1.67 1.37 2k60A8 ARG 155 HD2 -0.34 -0.04 -0.13 -0.04 3.22 2.67 2k60A8 ARG 155 HD3 -0.18 -0.09 -0.12 -0.04 3.22 2.79 2k60A8 LYS 156 H -0.08 0.34 -0.25 -0.55 8.42 7.87 2k60A8 LYS 156 HA -0.02 0.02 0.49 -0.75 4.32 4.05 2k60A8 LYS 156 HB2 -0.00 0.05 0.22 -0.04 1.87 2.10 2k60A8 LYS 156 HB3 0.00 -0.06 -0.01 -0.04 1.79 1.69 2k60A8 LYS 156 HG2 -0.06 0.21 0.09 -0.04 1.46 1.66 2k60A8 LYS 156 HG3 -0.02 -0.20 -0.00 -0.04 1.46 1.20 2k60A8 LYS 156 HD2 -0.01 -0.06 0.04 -0.04 1.69 1.62 2k60A8 LYS 156 HD3 -0.03 0.08 0.02 -0.04 1.68 1.71 2k60A8 LYS 156 HE2 -0.05 0.02 0.01 -0.04 2.99 2.93 2k60A8 LYS 156 HE3 -0.03 -0.13 0.05 -0.04 2.99 2.83 2k60A8 LEU 157 H 0.05 0.54 0.11 -0.55 8.37 8.52 2k60A8 LEU 157 HA 0.05 0.25 1.05 -0.75 4.35 4.95 2k60A8 LEU 157 HB2 0.07 -0.01 0.03 -0.04 1.64 1.69 2k60A8 LEU 157 HB3 0.05 0.02 -0.08 -0.04 1.64 1.59 2k60A8 LEU 157 HG 0.07 0.15 -0.04 -0.04 1.64 1.78 2k60A8 LEU 157 HD13 0.06 -0.01 0.01 -0.04 0.93 0.94 2k60A8 LEU 157 HD23 0.10 -0.04 -0.25 -0.04 0.89 0.67 2k60A8 GLN 158 H 0.11 0.26 0.05 -0.55 8.47 8.35 2k60A8 GLN 158 HA 0.20 -0.04 0.53 -0.75 4.36 4.30 2k60A8 GLN 158 HB2 0.10 0.18 0.33 -0.04 2.15 2.72 2k60A8 GLN 158 HB3 0.12 -0.13 0.11 -0.04 2.02 2.08 2k60A8 GLN 158 HG2 0.17 -0.01 0.06 -0.04 2.40 2.57 2k60A8 GLN 158 HG3 0.09 0.07 -0.23 -0.04 2.39 2.28 2k60A8 GLN 158 HE21 0.05 -0.06 -0.01 -0.04 6.97 6.91 2k60A8 GLN 158 HE22 0.06 0.09 -0.04 -0.04 7.69 7.75 2k60A8 LEU 159 H 0.18 0.04 0.11 -0.55 8.37 8.15 2k60A8 LEU 159 HA 0.12 0.26 0.87 -0.75 4.35 4.85 2k60A8 LEU 159 HB2 0.11 -0.01 -0.01 -0.04 1.64 1.70 2k60A8 LEU 159 HB3 0.12 0.09 -0.09 -0.04 1.64 1.72 2k60A8 LEU 159 HG 0.13 -0.05 -0.13 -0.04 1.64 1.56 2k60A8 LEU 159 HD13 0.12 0.02 -0.16 -0.04 0.93 0.87 2k60A8 LEU 159 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.91 2k60A8 SER 160 H 0.14 0.14 0.20 -0.55 8.46 8.39 2k60A8 SER 160 HA 0.12 0.15 0.27 -0.75 4.49 4.27 2k60A8 SER 160 HB2 0.09 0.19 0.21 -0.04 3.95 4.40 2k60A8 SER 160 HB3 0.09 0.10 -0.27 -0.04 3.93 3.81 2k60A8 GLY 161 H 0.15 0.70 0.24 -0.55 8.43 8.98 2k60A8 GLY 161 HA2 0.32 0.03 0.38 -0.51 4.01 4.24 2k60A8 GLY 161 HA3 0.22 0.29 0.40 -0.51 4.01 4.40 2k60A8 HIS 162 H 0.31 0.04 -0.33 -0.55 8.41 7.88 2k60A8 HIS 162 HA 0.69 0.19 0.74 -0.75 4.63 5.49 2k60A8 HIS 162 HB2 0.32 0.05 0.05 -0.04 3.26 3.64 2k60A8 HIS 162 HB3 0.18 -0.01 0.06 -0.04 3.20 3.39 2k60A8 HIS 162 HD2 0.65 0.00 0.05 -0.04 6.97 7.63 2k60A8 HIS 162 HE1 0.11 0.07 -0.04 -0.04 7.75 7.84 2k60A8 ALA 163 H 0.21 -0.04 -0.11 -0.55 8.40 7.91 2k60A8 ALA 163 HA -0.04 0.15 0.45 -0.75 4.34 4.15 2k60A8 ALA 163 HB3 0.10 0.04 0.13 -0.04 1.41 1.63 2k60A8 MET 164 H 0.15 0.44 -0.27 -0.55 8.47 8.24 2k60A8 MET 164 HA 0.08 -0.03 0.24 -0.75 4.52 4.06 2k60A8 MET 164 HB2 0.22 0.20 0.01 -0.04 2.15 2.54 2k60A8 MET 164 HB3 0.14 0.02 -0.08 -0.04 2.03 2.08 2k60A8 MET 164 HG2 0.21 0.07 -0.12 -0.04 2.63 2.74 2k60A8 MET 164 HG3 0.31 -0.01 -0.06 -0.04 2.56 2.76 2k60A8 MET 164 HE3 0.33 -0.01 -0.10 -0.04 2.10 2.27 2k60A8 PRO 165 HA -0.18 0.08 0.47 -0.51 4.44 4.30 2k60A8 PRO 165 HB2 -0.50 -0.01 -0.12 -0.04 2.28 1.60 2k60A8 PRO 165 HB3 -0.55 0.02 0.03 -0.04 2.02 1.48 2k60A8 PRO 165 HG2 -0.58 0.08 0.10 -0.04 2.03 1.59 2k60A8 PRO 165 HG3 -1.49 0.01 0.06 -0.04 2.03 0.58 2k60A8 PRO 165 HD2 -0.02 0.04 -0.46 -0.04 3.68 3.20 2k60A8 PRO 165 HD3 -0.07 0.16 0.04 -0.04 3.65 3.73 2k60A8 ARG 166 H -0.25 0.49 -0.18 -0.55 8.46 7.96 2k60A8 ARG 166 HA -0.17 -0.05 0.23 -0.75 4.34 3.59 2k60A8 ARG 166 HB2 -0.30 -0.07 0.05 -0.04 1.90 1.54 2k60A8 ARG 166 HB3 -0.17 0.01 0.19 -0.04 1.80 1.79 2k60A8 ARG 166 HG2 -0.06 0.02 -0.09 -0.04 1.67 1.50 2k60A8 ARG 166 HG3 -0.06 -0.04 -0.02 -0.04 1.67 1.51 2k60A8 ARG 166 HD2 0.00 -0.13 -0.05 -0.04 3.22 3.00 2k60A8 ARG 166 HD3 -0.02 0.05 -0.37 -0.04 3.22 2.84 2k60A8 LEU 167 H -0.05 0.73 -0.33 -0.55 8.37 8.17 2k60A8 LEU 167 HA -0.02 0.18 0.45 -0.75 4.35 4.21 2k60A8 LEU 167 HB2 0.01 -0.12 -0.01 -0.04 1.64 1.47 2k60A8 LEU 167 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.53 2k60A8 LEU 167 HG 0.02 0.31 -0.06 -0.04 1.64 1.86 2k60A8 LEU 167 HD13 0.01 -0.02 -0.29 -0.04 0.93 0.59 2k60A8 LEU 167 HD23 0.07 -0.07 -0.21 -0.04 0.89 0.64 2k60A8 ALA 168 H -0.06 0.39 -0.40 -0.55 8.40 7.78 2k60A8 ALA 168 HA -0.03 -0.03 0.18 -0.75 4.34 3.71 2k60A8 ALA 168 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 2k60A8 VAL 169 H -0.06 0.30 -0.62 -0.55 8.24 7.30 2k60A8 VAL 169 HA -0.04 0.12 1.04 -0.75 4.13 4.50 2k60A8 VAL 169 HB -0.09 -0.03 -0.13 -0.04 2.12 1.83 2k60A8 VAL 169 HG13 -0.09 0.04 0.03 -0.04 0.97 0.91 2k60A8 VAL 169 HG23 -0.05 -0.03 -0.17 -0.04 0.95 0.66 2k60A8 THR 170 H -0.02 0.15 0.04 -0.55 8.28 7.91 2k60A8 THR 170 HA 0.00 -0.05 0.40 -0.75 4.39 3.99 2k60A8 THR 170 HB 0.00 -0.16 0.04 -0.04 4.32 4.15 2k60A8 THR 170 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.13 2k60A8 ASN 171 H 0.03 0.12 0.14 -0.55 8.53 8.28 2k60A8 ASN 171 HA 0.08 0.23 0.29 -0.75 4.76 4.60 2k60A8 ASN 171 HB2 0.36 -0.02 0.06 -0.04 2.88 3.24 2k60A8 ASN 171 HB3 0.12 0.01 0.13 -0.04 2.79 3.01 2k60A8 ASN 171 HD21 0.10 -0.02 -0.00 -0.04 7.03 7.06 2k60A8 ASN 171 HD22 0.03 -0.02 -0.03 -0.04 7.74 7.68 2k60A8 THR 172 H 0.03 -0.02 -0.28 -0.55 8.28 7.47 2k60A8 THR 172 HA 0.03 0.06 0.35 -0.75 4.39 4.08 2k60A8 THR 172 HB 0.01 0.12 -0.06 -0.04 4.32 4.35 2k60A8 THR 172 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.17 2k60A8 THR 173 H 0.01 0.15 -0.28 -0.55 8.28 7.61 2k60A8 THR 173 HA 0.01 0.07 0.45 -0.75 4.39 4.16 2k60A8 THR 173 HB -0.01 0.41 0.26 -0.04 4.32 4.94 2k60A8 THR 173 HG23 -0.02 -0.04 0.04 -0.04 1.22 1.16 2k60A8 MET 174 H 0.04 0.11 -0.35 -0.55 8.47 7.72 2k60A8 MET 174 HA 0.04 0.11 0.60 -0.75 4.52 4.52 2k60A8 MET 174 HB2 0.03 0.07 0.04 -0.04 2.15 2.26 2k60A8 MET 174 HB3 0.11 -0.03 0.07 -0.04 2.03 2.14 2k60A8 MET 174 HG2 0.12 -0.06 -0.31 -0.04 2.63 2.33 2k60A8 MET 174 HG3 0.07 -0.01 -0.05 -0.04 2.56 2.53 2k60A8 MET 174 HE3 0.12 -0.03 -0.12 -0.04 2.10 2.02 2k60A8 THR 175 H 0.07 0.49 -0.02 -0.55 8.28 8.27 2k60A8 THR 175 HA 0.05 -0.05 0.20 -0.75 4.39 3.84 2k60A8 THR 175 HB 0.05 -0.05 0.02 -0.04 4.32 4.30 2k60A8 THR 175 HG23 0.02 0.05 -0.13 -0.04 1.22 1.12 2k60A8 GLY 176 H 0.01 -0.08 -0.12 -0.55 8.43 7.69 2k60A8 GLY 176 HA2 0.01 0.25 0.71 -0.51 4.01 4.47 2k60A8 GLY 176 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2k60A8 THR 177 H -0.00 0.10 0.04 -0.55 8.28 7.87 2k60A8 THR 177 HA -0.01 0.21 0.69 -0.75 4.39 4.52 2k60A8 THR 177 HB -0.02 -0.12 0.21 -0.04 4.32 4.35 2k60A8 THR 177 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 2k60A8 VAL 178 H -0.02 0.20 0.06 -0.55 8.24 7.93 2k60A8 VAL 178 HA -0.03 0.17 0.84 -0.75 4.13 4.35 2k60A8 VAL 178 HB -0.03 -0.03 0.10 -0.04 2.12 2.11 2k60A8 VAL 178 HG13 -0.03 0.02 -0.15 -0.04 0.97 0.76 2k60A8 VAL 178 HG23 -0.02 0.01 -0.17 -0.04 0.95 0.72 2k60A8 LEU 179 H -0.06 0.18 0.00 -0.55 8.37 7.94 2k60A8 LEU 179 HA -0.04 0.18 0.79 -0.75 4.35 4.52 2k60A8 LEU 179 HB2 0.00 0.05 -0.19 -0.04 1.64 1.45 2k60A8 LEU 179 HB3 -0.04 -0.06 -0.03 -0.04 1.64 1.47 2k60A8 LEU 179 HG -0.13 -0.01 -0.24 -0.04 1.64 1.22 2k60A8 LEU 179 HD13 0.10 -0.00 -0.08 -0.04 0.93 0.90 2k60A8 LEU 179 HD23 0.16 0.02 -0.20 -0.04 0.89 0.83 2k60A8 LYS 180 H -0.18 0.06 0.08 -0.55 8.42 7.84 2k60A8 LYS 180 HA -0.50 0.12 0.41 -0.75 4.32 3.59 2k60A8 LYS 180 HB2 -0.32 0.01 -0.13 -0.04 1.87 1.39 2k60A8 LYS 180 HB3 -0.70 0.04 -0.02 -0.04 1.79 1.07 2k60A8 LYS 180 HG2 -0.08 0.06 -0.48 -0.04 1.46 0.92 2k60A8 LYS 180 HG3 -0.05 -0.04 -0.17 -0.04 1.46 1.16 2k60A8 LYS 180 HD2 -0.08 0.02 -0.03 -0.04 1.69 1.56 2k60A8 LYS 180 HD3 -0.09 -0.08 0.04 -0.04 1.68 1.51 2k60A8 LYS 180 HE2 -0.01 -0.01 -0.11 -0.04 2.99 2.81 2k60A8 LYS 180 HE3 -0.02 0.10 -0.08 -0.04 2.99 2.95 2k60A8 MET 181 H -0.12 0.08 0.11 -0.55 8.47 7.99 2k60A8 MET 181 HA -0.05 0.25 0.90 -0.75 4.52 4.87 2k60A8 MET 181 HB2 -0.02 -0.11 0.19 -0.04 2.15 2.18 2k60A8 MET 181 HB3 -0.02 0.04 0.04 -0.04 2.03 2.05 2k60A8 MET 181 HG2 -0.04 0.02 -0.08 -0.04 2.63 2.49 2k60A8 MET 181 HG3 -0.01 0.03 0.01 -0.04 2.56 2.54 2k60A8 MET 181 HE3 -0.01 -0.00 -0.00 -0.04 2.10 2.04 2k60A8 THR 182 H -0.01 0.13 0.14 -0.55 8.28 8.00 2k60A8 THR 182 HA 0.00 0.21 0.81 -0.75 4.39 4.66 2k60A8 THR 182 HB 0.02 -0.22 0.05 -0.04 4.32 4.14 2k60A8 THR 182 HG23 0.01 0.05 0.01 -0.04 1.22 1.25 2k60A8 ASP 183 H 0.01 0.30 0.13 -0.55 8.40 8.29 2k60A8 ASP 183 HA 0.04 0.10 0.38 -0.75 4.63 4.40 2k60A8 ASP 183 HB2 0.02 -0.00 0.16 -0.04 2.71 2.84 2k60A8 ASP 183 HB3 0.03 0.02 0.03 -0.04 2.70 2.73 2k60A8 ARG 184 H 0.03 0.13 -0.01 -0.55 8.46 8.05 2k60A8 ARG 184 HA 0.03 0.13 0.31 -0.75 4.34 4.05 2k60A8 ARG 184 HB2 0.02 0.10 0.08 -0.04 1.90 2.05 2k60A8 ARG 184 HB3 0.02 0.01 0.12 -0.04 1.80 1.91 2k60A8 ARG 184 HG2 0.01 0.07 0.02 -0.04 1.67 1.72 2k60A8 ARG 184 HG3 0.02 -0.20 0.03 -0.04 1.67 1.48 2k60A8 ARG 184 HD2 0.02 -0.01 -0.52 -0.04 3.22 2.67 2k60A8 ARG 184 HD3 0.01 0.06 -0.07 -0.04 3.22 3.17 2k60A8 SER 185 H 0.04 -0.01 -0.31 -0.55 8.46 7.63 2k60A8 SER 185 HA 0.03 0.15 0.26 -0.75 4.49 4.17 2k60A8 SER 185 HB2 0.05 -0.01 0.07 -0.04 3.95 4.01 2k60A8 SER 185 HB3 0.03 0.11 0.08 -0.04 3.93 4.11 2k60A8 HIS 186 H 0.13 0.36 -0.33 -0.55 8.41 8.02 2k60A8 HIS 186 HA 0.01 0.07 0.45 -0.75 4.63 4.40 2k60A8 HIS 186 HB2 0.01 0.09 0.16 -0.04 3.26 3.49 2k60A8 HIS 186 HB3 0.01 0.03 0.15 -0.04 3.20 3.35 2k60A8 HIS 186 HD2 0.02 0.02 0.01 -0.04 6.97 6.98 2k60A8 HIS 186 HE1 0.03 0.04 -0.12 -0.04 7.75 7.66 2k60A8 ARG 187 H 0.09 0.52 -0.03 -0.55 8.46 8.49 2k60A8 ARG 187 HA -0.05 0.10 0.34 -0.75 4.34 3.97 2k60A8 ARG 187 HB2 0.01 0.03 0.07 -0.04 1.90 1.97 2k60A8 ARG 187 HB3 0.03 -0.21 0.15 -0.04 1.80 1.73 2k60A8 ARG 187 HG2 0.04 0.12 0.22 -0.04 1.67 2.00 2k60A8 ARG 187 HG3 0.02 0.11 -0.02 -0.04 1.67 1.74 2k60A8 ARG 187 HD2 0.02 -0.16 0.05 -0.04 3.22 3.09 2k60A8 ARG 187 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 2k60A8 GLN 188 H 0.02 0.41 -0.29 -0.55 8.47 8.06 2k60A8 GLN 188 HA 0.01 0.06 0.49 -0.75 4.36 4.17 2k60A8 GLN 188 HB2 0.02 0.04 0.23 -0.04 2.15 2.39 2k60A8 GLN 188 HB3 0.01 0.02 0.02 -0.04 2.02 2.03 2k60A8 GLN 188 HG2 0.02 0.16 0.06 -0.04 2.40 2.60 2k60A8 GLN 188 HG3 0.01 -0.10 -0.05 -0.04 2.39 2.22 2k60A8 GLN 188 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2k60A8 GLN 188 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.62 2k60A8 LYS 189 H -0.00 0.65 0.02 -0.55 8.42 8.54 2k60A8 LYS 189 HA -0.01 0.05 0.34 -0.75 4.32 3.93 2k60A8 LYS 189 HB2 -0.02 -0.04 0.20 -0.04 1.87 1.97 2k60A8 LYS 189 HB3 -0.01 0.06 0.14 -0.04 1.79 1.94 2k60A8 LYS 189 HG2 0.02 0.19 0.18 -0.04 1.46 1.80 2k60A8 LYS 189 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 2k60A8 LYS 189 HD2 -0.02 -0.05 -0.03 -0.04 1.69 1.55 2k60A8 LYS 189 HD3 -0.01 -0.07 0.03 -0.04 1.68 1.59 2k60A8 LYS 189 HE2 -0.03 0.01 0.11 -0.04 2.99 3.05 2k60A8 LYS 189 HE3 -0.05 -0.03 0.03 -0.04 2.99 2.90 2k60A8 LEU 190 H -0.12 0.68 -0.03 -0.55 8.37 8.36 2k60A8 LEU 190 HA -0.05 -0.02 0.51 -0.75 4.35 4.03 2k60A8 LEU 190 HB2 -0.21 0.08 0.04 -0.04 1.64 1.51 2k60A8 LEU 190 HB3 -0.09 0.07 -0.14 -0.04 1.64 1.43 2k60A8 LEU 190 HG -0.29 -0.01 -0.08 -0.04 1.64 1.22 2k60A8 LEU 190 HD13 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2k60A8 LEU 190 HD23 -0.57 -0.03 -0.02 -0.04 0.89 0.23 2k60A8 GLN 191 H -0.03 0.63 -0.10 -0.55 8.47 8.43 2k60A8 GLN 191 HA 0.00 -0.06 0.48 -0.75 4.36 4.03 2k60A8 GLN 191 HB2 0.01 -0.07 0.16 -0.04 2.15 2.21 2k60A8 GLN 191 HB3 -0.00 0.07 0.25 -0.04 2.02 2.29 2k60A8 GLN 191 HG2 0.01 0.16 0.35 -0.04 2.40 2.88 2k60A8 GLN 191 HG3 0.03 0.13 0.02 -0.04 2.39 2.53 2k60A8 GLN 191 HE21 0.03 -0.11 0.01 -0.04 6.97 6.85 2k60A8 GLN 191 HE22 0.02 -0.07 0.00 -0.04 7.69 7.60 2k60A8 LEU 192 H 0.02 0.60 -0.10 -0.55 8.37 8.34 2k60A8 LEU 192 HA 0.08 0.05 0.47 -0.75 4.35 4.19 2k60A8 LEU 192 HB2 0.02 0.14 0.23 -0.04 1.64 1.99 2k60A8 LEU 192 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 2k60A8 LEU 192 HG 0.03 -0.11 -0.03 -0.04 1.64 1.49 2k60A8 LEU 192 HD13 0.20 0.01 -0.07 -0.04 0.93 1.03 2k60A8 LEU 192 HD23 0.05 0.08 0.05 -0.04 0.89 1.02 2k60A8 LYS 193 H 0.03 0.57 -0.13 -0.55 8.42 8.34 2k60A8 LYS 193 HA 0.06 0.08 0.30 -0.75 4.32 4.00 2k60A8 LYS 193 HB2 0.04 0.10 0.13 -0.04 1.87 2.09 2k60A8 LYS 193 HB3 0.04 -0.09 -0.07 -0.04 1.79 1.63 2k60A8 LYS 193 HG2 0.05 -0.11 -0.34 -0.04 1.46 1.02 2k60A8 LYS 193 HG3 0.03 -0.02 -0.08 -0.04 1.46 1.34 2k60A8 LYS 193 HD2 0.01 -0.13 -0.00 -0.04 1.69 1.52 2k60A8 LYS 193 HD3 0.00 0.03 0.00 -0.04 1.68 1.68 2k60A8 LYS 193 HE2 -0.07 -0.05 0.01 -0.04 2.99 2.84 2k60A8 LYS 193 HE3 0.01 0.31 -0.02 -0.04 2.99 3.25 2k60A8 ALA 194 H 0.06 0.77 0.08 -0.55 8.40 8.76 2k60A8 ALA 194 HA 0.15 -0.07 0.30 -0.75 4.34 3.97 2k60A8 ALA 194 HB3 0.05 0.04 0.07 -0.04 1.41 1.52 2k60A8 LEU 195 H 0.05 0.63 -0.08 -0.55 8.37 8.43 2k60A8 LEU 195 HA 0.04 -0.02 0.37 -0.75 4.35 3.98 2k60A8 LEU 195 HB2 0.02 -0.04 0.13 -0.04 1.64 1.70 2k60A8 LEU 195 HB3 0.04 0.35 0.16 -0.04 1.64 2.16 2k60A8 LEU 195 HG 0.03 -0.06 -0.21 -0.04 1.64 1.36 2k60A8 LEU 195 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.79 2k60A8 LEU 195 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 2k60A8 ASP 196 H 0.09 0.63 -0.10 -0.55 8.40 8.48 2k60A8 ASP 196 HA 0.11 -0.04 0.41 -0.75 4.63 4.35 2k60A8 ASP 196 HB2 0.13 0.16 0.20 -0.04 2.71 3.15 2k60A8 ASP 196 HB3 0.14 0.14 0.23 -0.04 2.70 3.17 2k60A8 THR 197 H 0.16 0.50 -0.47 -0.55 8.28 7.92 2k60A8 THR 197 HA 0.25 -0.08 0.48 -0.75 4.39 4.28 2k60A8 THR 197 HB 0.25 0.15 0.17 -0.04 4.32 4.85 2k60A8 THR 197 HG23 0.38 -0.05 -0.10 -0.04 1.22 1.40 2k60A8 VAL 198 H 0.12 0.78 0.06 -0.55 8.24 8.66 2k60A8 VAL 198 HA 0.19 -0.05 0.30 -0.75 4.13 3.81 2k60A8 VAL 198 HB -0.07 -0.08 0.04 -0.04 2.12 1.97 2k60A8 VAL 198 HG13 -0.02 0.06 -0.09 -0.04 0.97 0.87 2k60A8 VAL 198 HG23 0.05 0.01 -0.07 -0.04 0.95 0.91 2k60A8 LEU 199 H 0.11 0.40 -0.52 -0.55 8.37 7.81 2k60A8 LEU 199 HA 0.01 0.04 0.64 -0.75 4.35 4.29 2k60A8 LEU 199 HB2 0.08 0.05 0.04 -0.04 1.64 1.77 2k60A8 LEU 199 HB3 0.00 -0.09 -0.09 -0.04 1.64 1.42 2k60A8 LEU 199 HG 0.03 0.23 -0.05 -0.04 1.64 1.80 2k60A8 LEU 199 HD13 -0.05 -0.03 -0.14 -0.04 0.93 0.67 2k60A8 LEU 199 HD23 -0.25 -0.03 -0.15 -0.04 0.89 0.41 2k60A8 PHE 200 H 0.23 0.52 0.02 -0.55 8.34 8.56 2k60A8 PHE 200 HA 0.06 0.13 0.89 -0.75 4.62 4.95 2k60A8 PHE 200 HB2 0.05 -0.14 0.00 -0.04 3.15 3.02 2k60A8 PHE 200 HB3 0.07 0.16 0.18 -0.04 3.06 3.43 2k60A8 PHE 200 HD2 0.08 0.00 -0.08 -0.04 7.28 7.24 2k60A8 PHE 200 HE2 0.07 -0.04 -0.05 -0.04 7.38 7.32 2k60A8 PHE 200 HZ 0.06 -0.07 -0.04 -0.04 7.32 7.24 2k60A8 GLY 201 H 0.25 0.36 0.26 -0.55 8.43 8.76 2k60A8 GLY 201 HA2 0.17 -0.05 0.24 -0.51 4.01 3.87 2k60A8 GLY 201 HA3 -0.05 0.03 0.18 -0.51 4.01 3.66