============================================================================= 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 -9.689 15.371 -7.837 -99.200 -91.000 PHE 14 1.000 -4.831 9.143 9.587 -99.200 -91.000 HIS 21 0.900 -5.478 1.331 4.214 -99.200 -91.000 PHE 40 1.000 -10.835 2.599 -9.074 -99.200 -91.000 TYR 47 0.840 -1.297 -9.687 -9.028 -99.200 -91.000 HIS 48 0.900 -6.166 -14.207 -11.590 -99.200 -91.000 HIS 54 0.900 -14.617 -5.810 -1.870 -99.200 -91.000 PHE 57 1.000 -11.281 -4.337 6.336 -99.200 -91.000 HIS 58 0.900 -17.862 -5.243 5.846 -99.200 -91.000 TRP 70 1.040 -4.059 4.005 11.361 -99.200 -91.000 TRP6 70 1.020 -4.204 4.615 13.621 -99.200 -91.000 TRP 73 1.040 -0.110 -0.942 9.145 -99.200 -91.000 TRP6 73 1.020 -0.181 1.210 10.110 -99.200 -91.000 TYR 79 0.840 2.944 -0.062 13.109 -99.200 -91.000 TRP 81 1.040 6.528 -8.823 8.656 -99.200 -91.000 TRP6 81 1.020 5.156 -9.046 6.764 -99.200 -91.000 TRP 89 1.040 6.146 -9.447 2.220 -99.200 -91.000 TRP6 89 1.020 6.213 -11.730 2.775 -99.200 -91.000 TYR 93 0.840 5.225 -12.141 -2.132 -99.200 -91.000 TYR 99 0.840 18.468 -5.854 -1.118 -99.200 -91.000 PHE 103 1.000 19.120 -1.838 4.179 -99.200 -91.000 HIS 111 0.900 3.921 4.416 10.510 -99.200 -91.000 HIS 135 0.900 9.677 2.380 -6.966 -99.200 -91.000 PHE 149 1.000 -4.975 -12.631 2.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k60A14 GLY -5 HA2 -0.04 -0.15 0.09 -0.51 4.01 3.41 2k60A14 GLY -5 HA3 -0.03 0.21 0.24 -0.51 4.01 3.92 2k60A14 SER -4 H -0.04 0.87 0.34 -0.55 8.46 9.09 2k60A14 SER -4 HA -0.04 0.05 0.70 -0.75 4.49 4.45 2k60A14 SER -4 HB2 -0.11 0.20 -0.04 -0.04 3.95 3.96 2k60A14 SER -4 HB3 -0.17 -0.17 0.12 -0.04 3.93 3.66 2k60A14 HIS -3 H -0.10 0.10 0.15 -0.55 8.41 8.02 2k60A14 HIS -3 HA -0.02 0.20 0.85 -0.75 4.63 4.90 2k60A14 HIS -3 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.28 2k60A14 HIS -3 HB3 -0.01 0.01 0.08 -0.04 3.20 3.23 2k60A14 HIS -3 HD2 -0.01 0.02 0.06 -0.04 6.97 7.00 2k60A14 HIS -3 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 2k60A14 MET -2 H -0.50 -0.04 -0.00 -0.55 8.47 7.38 2k60A14 MET -2 HA -0.10 0.06 0.65 -0.75 4.52 4.37 2k60A14 MET -2 HB2 -0.15 0.10 -0.10 -0.04 2.15 1.97 2k60A14 MET -2 HB3 -0.33 -0.05 0.05 -0.04 2.03 1.65 2k60A14 MET -2 HG2 -0.31 -0.12 0.10 -0.04 2.63 2.26 2k60A14 MET -2 HG3 -0.19 0.04 -0.06 -0.04 2.56 2.31 2k60A14 MET -2 HE3 -0.15 0.02 -0.15 -0.04 2.10 1.78 2k60A14 ALA -1 H -0.05 0.12 0.17 -0.55 8.40 8.09 2k60A14 ALA -1 HA -0.05 -0.00 0.34 -0.75 4.34 3.87 2k60A14 ALA -1 HB3 -0.09 0.04 -0.07 -0.04 1.41 1.25 2k60A14 SER 0 H -0.06 0.07 0.01 -0.55 8.46 7.94 2k60A14 SER 0 HA -0.04 0.09 0.41 -0.75 4.49 4.21 2k60A14 SER 0 HB2 -0.05 -0.03 0.15 -0.04 3.95 3.98 2k60A14 SER 0 HB3 -0.03 -0.02 0.04 -0.04 3.93 3.88 2k60A14 SER 58 H -0.05 0.40 0.01 -0.55 8.46 8.27 2k60A14 SER 58 HA -0.08 -0.10 0.38 -0.75 4.49 3.94 2k60A14 SER 58 HB2 -0.09 -0.04 0.03 -0.04 3.95 3.82 2k60A14 SER 58 HB3 -0.12 0.05 -0.07 -0.04 3.93 3.75 2k60A14 GLU 59 H -0.03 0.00 -0.08 -0.55 8.60 7.94 2k60A14 GLU 59 HA -0.01 0.33 0.89 -0.75 4.29 4.74 2k60A14 GLU 59 HB2 -0.00 0.08 0.09 -0.04 2.09 2.22 2k60A14 GLU 59 HB3 -0.01 0.07 0.01 -0.04 1.99 2.03 2k60A14 GLU 59 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 2k60A14 GLU 59 HG3 0.00 -0.16 -0.02 -0.04 2.34 2.12 2k60A14 ASP 60 H 0.00 0.16 -0.07 -0.55 8.40 7.94 2k60A14 ASP 60 HA 0.00 0.06 0.60 -0.75 4.63 4.55 2k60A14 ASP 60 HB2 0.00 0.21 -0.11 -0.04 2.71 2.77 2k60A14 ASP 60 HB3 0.01 -0.02 0.09 -0.04 2.70 2.73 2k60A14 GLU 61 H 0.01 0.09 0.12 -0.55 8.60 8.28 2k60A14 GLU 61 HA 0.03 0.32 0.95 -0.75 4.29 4.83 2k60A14 GLU 61 HB2 0.05 -0.16 0.05 -0.04 2.09 1.99 2k60A14 GLU 61 HB3 0.06 0.08 0.09 -0.04 1.99 2.18 2k60A14 GLU 61 HG2 0.03 0.13 -0.06 -0.04 2.34 2.40 2k60A14 GLU 61 HG3 0.02 -0.13 -0.16 -0.04 2.34 2.02 2k60A14 LYS 62 H 0.02 -0.09 0.14 -0.55 8.42 7.93 2k60A14 LYS 62 HA 0.03 0.10 0.29 -0.75 4.32 3.98 2k60A14 LYS 62 HB2 0.02 -0.02 -0.17 -0.04 1.87 1.66 2k60A14 LYS 62 HB3 0.03 0.17 0.15 -0.04 1.79 2.09 2k60A14 LYS 62 HG2 0.02 0.00 0.04 -0.04 1.46 1.49 2k60A14 LYS 62 HG3 0.03 0.01 0.17 -0.04 1.46 1.63 2k60A14 LYS 62 HD2 0.02 0.01 0.04 -0.04 1.69 1.72 2k60A14 LYS 62 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2k60A14 LYS 62 HE2 0.02 0.04 0.01 -0.04 2.99 3.02 2k60A14 LYS 62 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 2k60A14 LEU 63 H 0.05 -0.15 -0.13 -0.55 8.37 7.59 2k60A14 LEU 63 HA 0.08 0.35 0.78 -0.75 4.35 4.81 2k60A14 LEU 63 HB2 0.09 0.23 -0.17 -0.04 1.64 1.74 2k60A14 LEU 63 HB3 0.12 -0.20 -0.01 -0.04 1.64 1.51 2k60A14 LEU 63 HG 0.22 -0.46 0.18 -0.04 1.64 1.54 2k60A14 LEU 63 HD13 0.11 0.08 0.07 -0.04 0.93 1.14 2k60A14 LEU 63 HD23 0.14 0.04 0.02 -0.04 0.89 1.05 2k60A14 SER 64 H 0.19 0.21 0.17 -0.55 8.46 8.48 2k60A14 SER 64 HA 0.08 0.31 1.01 -0.75 4.49 5.13 2k60A14 SER 64 HB2 0.49 0.02 0.07 -0.04 3.95 4.48 2k60A14 SER 64 HB3 0.25 0.07 0.13 -0.04 3.93 4.34 2k60A14 PHE 65 H 0.28 0.07 0.03 -0.55 8.34 8.17 2k60A14 PHE 65 HA 0.07 0.17 0.51 -0.75 4.62 4.62 2k60A14 PHE 65 HB2 0.11 0.07 0.09 -0.04 3.15 3.39 2k60A14 PHE 65 HB3 0.01 -0.06 0.06 -0.04 3.06 3.03 2k60A14 PHE 65 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.07 2k60A14 PHE 65 HE2 -0.55 0.02 -0.05 -0.04 7.38 6.76 2k60A14 PHE 65 HZ -0.32 0.00 -0.04 -0.04 7.32 6.92 2k60A14 GLU 66 H 0.06 0.04 -0.23 -0.55 8.60 7.92 2k60A14 GLU 66 HA -0.33 0.16 0.37 -0.75 4.29 3.73 2k60A14 GLU 66 HB2 -0.09 0.09 -0.05 -0.04 2.09 2.00 2k60A14 GLU 66 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.88 2k60A14 GLU 66 HG2 0.02 -0.15 -0.13 -0.04 2.34 2.04 2k60A14 GLU 66 HG3 -0.04 0.21 -0.16 -0.04 2.34 2.30 2k60A14 ALA 67 H -0.07 -0.03 -0.66 -0.55 8.40 7.09 2k60A14 ALA 67 HA -0.12 0.11 0.27 -0.75 4.34 3.84 2k60A14 ALA 67 HB3 -0.05 0.10 0.10 -0.04 1.41 1.51 2k60A14 VAL 68 H -0.22 0.61 -0.14 -0.55 8.24 7.95 2k60A14 VAL 68 HA -0.51 0.07 0.22 -0.75 4.13 3.16 2k60A14 VAL 68 HB -0.55 0.06 0.09 -0.04 2.12 1.67 2k60A14 VAL 68 HG13 -0.07 -0.01 0.11 -0.04 0.97 0.96 2k60A14 VAL 68 HG23 -0.86 -0.01 -0.04 -0.04 0.95 0.00 2k60A14 ARG 69 H -0.51 0.58 -0.21 -0.55 8.46 7.77 2k60A14 ARG 69 HA -0.35 -0.04 0.34 -0.75 4.34 3.54 2k60A14 ARG 69 HB2 -0.33 -0.09 0.05 -0.04 1.90 1.50 2k60A14 ARG 69 HB3 -0.70 -0.04 0.06 -0.04 1.80 1.08 2k60A14 ARG 69 HG2 -0.64 0.16 0.17 -0.04 1.67 1.33 2k60A14 ARG 69 HG3 -0.34 0.14 -0.08 -0.04 1.67 1.36 2k60A14 ARG 69 HD2 -0.32 -0.01 -0.01 -0.04 3.22 2.84 2k60A14 ARG 69 HD3 -1.02 -0.08 -0.07 -0.04 3.22 2.01 2k60A14 ASN 70 H -0.29 0.40 -0.50 -0.55 8.53 7.59 2k60A14 ASN 70 HA -0.17 0.02 0.33 -0.75 4.76 4.18 2k60A14 ASN 70 HB2 -0.17 0.31 0.18 -0.04 2.88 3.16 2k60A14 ASN 70 HB3 -0.16 0.07 0.10 -0.04 2.79 2.76 2k60A14 ASN 70 HD21 -0.10 -0.04 -0.14 -0.04 7.03 6.70 2k60A14 ASN 70 HD22 -0.08 0.04 -0.16 -0.04 7.74 7.49 2k60A14 ILE 71 H -0.24 0.60 -0.07 -0.55 8.25 7.99 2k60A14 ILE 71 HA -0.12 0.06 0.35 -0.75 4.18 3.72 2k60A14 ILE 71 HB -0.10 -0.01 -0.13 -0.04 1.89 1.62 2k60A14 ILE 71 HG12 -0.12 -0.06 -0.19 -0.04 1.49 1.07 2k60A14 ILE 71 HG13 -0.17 0.02 -0.00 -0.04 1.21 1.02 2k60A14 ILE 71 HG23 -0.08 -0.01 -0.09 -0.04 0.93 0.71 2k60A14 ILE 71 HD13 -0.32 0.03 -0.07 -0.04 0.88 0.49 2k60A14 HIS 72 H -0.27 0.49 -0.32 -0.55 8.41 7.76 2k60A14 HIS 72 HA -0.16 0.09 0.52 -0.75 4.63 4.33 2k60A14 HIS 72 HB2 -0.16 0.04 0.09 -0.04 3.26 3.20 2k60A14 HIS 72 HB3 -0.14 -0.14 -0.09 -0.04 3.20 2.79 2k60A14 HIS 72 HD2 -0.07 -0.17 -0.00 -0.04 6.97 6.69 2k60A14 HIS 72 HE1 -0.23 0.02 -0.14 -0.04 7.75 7.35 2k60A14 LYS 73 H -0.09 0.73 -0.14 -0.55 8.42 8.36 2k60A14 LYS 73 HA -0.08 -0.18 0.36 -0.75 4.32 3.67 2k60A14 LYS 73 HB2 -0.11 -0.22 -0.02 -0.04 1.87 1.48 2k60A14 LYS 73 HB3 -0.12 0.14 0.08 -0.04 1.79 1.85 2k60A14 LYS 73 HG2 -0.14 -0.03 -0.10 -0.04 1.46 1.15 2k60A14 LYS 73 HG3 -0.14 0.46 0.15 -0.04 1.46 1.88 2k60A14 LYS 73 HD2 -0.17 -0.01 -0.71 -0.04 1.69 0.76 2k60A14 LYS 73 HD3 -0.14 -0.03 -0.25 -0.04 1.68 1.23 2k60A14 LYS 73 HE2 -0.15 0.03 -0.12 -0.04 2.99 2.71 2k60A14 LYS 73 HE3 -0.16 -0.07 -0.11 -0.04 2.99 2.60 2k60A14 LEU 74 H -0.13 0.37 -0.55 -0.55 8.37 7.51 2k60A14 LEU 74 HA -0.23 0.02 0.24 -0.75 4.35 3.63 2k60A14 LEU 74 HB2 -0.13 0.09 0.13 -0.04 1.64 1.69 2k60A14 LEU 74 HB3 -0.13 0.05 -0.11 -0.04 1.64 1.41 2k60A14 LEU 74 HG -0.16 -0.06 -0.03 -0.04 1.64 1.36 2k60A14 LEU 74 HD13 -0.14 -0.01 -0.03 -0.04 0.93 0.71 2k60A14 LEU 74 HD23 -0.08 -0.02 -0.03 -0.04 0.89 0.72 2k60A14 MET 75 H -0.14 0.25 -0.61 -0.55 8.47 7.43 2k60A14 MET 75 HA -0.13 0.09 0.61 -0.75 4.52 4.34 2k60A14 MET 75 HB2 -0.09 0.11 0.03 -0.04 2.15 2.15 2k60A14 MET 75 HB3 -0.03 -0.15 -0.10 -0.04 2.03 1.71 2k60A14 MET 75 HG2 -0.05 -0.13 -0.07 -0.04 2.63 2.34 2k60A14 MET 75 HG3 -0.07 0.08 -0.19 -0.04 2.56 2.34 2k60A14 MET 75 HE3 -0.09 0.12 0.03 -0.04 2.10 2.12 2k60A14 ASP 76 H -0.10 0.15 -0.13 -0.55 8.40 7.77 2k60A14 ASP 76 HA 0.02 -0.12 0.49 -0.75 4.63 4.26 2k60A14 ASP 76 HB2 -0.03 -0.01 -0.08 -0.04 2.71 2.55 2k60A14 ASP 76 HB3 -0.08 0.22 0.10 -0.04 2.70 2.90 2k60A14 ASP 77 H 0.08 -0.06 0.17 -0.55 8.40 8.04 2k60A14 ASP 77 HA 0.13 0.24 0.47 -0.75 4.63 4.72 2k60A14 ASP 77 HB2 0.33 0.32 0.26 -0.04 2.71 3.58 2k60A14 ASP 77 HB3 0.12 -0.18 0.22 -0.04 2.70 2.82 2k60A14 ASP 78 H 0.02 -0.05 0.04 -0.55 8.40 7.86 2k60A14 ASP 78 HA 0.01 0.25 0.62 -0.75 4.63 4.75 2k60A14 ASP 78 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 2k60A14 ASP 78 HB3 0.02 -0.03 0.05 -0.04 2.70 2.69 2k60A14 ALA 79 H -0.04 -0.09 -0.53 -0.55 8.40 7.19 2k60A14 ALA 79 HA -0.07 -0.04 0.24 -0.75 4.34 3.72 2k60A14 ALA 79 HB3 -0.10 0.09 -0.19 -0.04 1.41 1.16 2k60A14 ASN 80 H -0.03 0.08 0.02 -0.55 8.53 8.07 2k60A14 ASN 80 HA -0.02 0.32 0.88 -0.75 4.76 5.18 2k60A14 ASN 80 HB2 -0.00 0.05 0.16 -0.04 2.88 3.04 2k60A14 ASN 80 HB3 -0.00 0.04 -0.07 -0.04 2.79 2.72 2k60A14 ASN 80 HD21 0.01 0.04 -0.02 -0.04 7.03 7.02 2k60A14 ASN 80 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 2k60A14 GLY 81 H -0.04 0.08 -0.14 -0.55 8.43 7.79 2k60A14 GLY 81 HA2 -0.04 0.07 0.29 -0.51 4.01 3.82 2k60A14 GLY 81 HA3 -0.02 0.22 0.74 -0.51 4.01 4.44 2k60A14 ASP 82 H -0.00 0.09 -0.30 -0.55 8.40 7.64 2k60A14 ASP 82 HA 0.01 0.33 0.84 -0.75 4.63 5.06 2k60A14 ASP 82 HB2 0.07 -0.02 -0.16 -0.04 2.71 2.56 2k60A14 ASP 82 HB3 0.06 0.03 -0.10 -0.04 2.70 2.64 2k60A14 VAL 83 H 0.02 0.89 0.28 -0.55 8.24 8.88 2k60A14 VAL 83 HA 0.03 0.00 0.74 -0.75 4.13 4.14 2k60A14 VAL 83 HB -0.00 -0.04 0.28 -0.04 2.12 2.32 2k60A14 VAL 83 HG13 0.05 0.03 -0.30 -0.04 0.97 0.70 2k60A14 VAL 83 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.85 2k60A14 ASP 84 H 0.05 0.14 0.19 -0.55 8.40 8.23 2k60A14 ASP 84 HA 0.04 0.23 0.67 -0.75 4.63 4.81 2k60A14 ASP 84 HB2 0.01 0.11 0.04 -0.04 2.71 2.83 2k60A14 ASP 84 HB3 0.02 -0.04 0.11 -0.04 2.70 2.75 2k60A14 VAL 85 H -0.06 0.21 0.06 -0.55 8.24 7.90 2k60A14 VAL 85 HA -0.20 0.13 0.17 -0.75 4.13 3.47 2k60A14 VAL 85 HB -0.25 0.06 -0.01 -0.04 2.12 1.89 2k60A14 VAL 85 HG13 -0.56 0.04 -0.02 -0.04 0.97 0.38 2k60A14 VAL 85 HG23 -0.10 0.00 0.01 -0.04 0.95 0.82 2k60A14 GLU 86 H -0.02 0.02 -0.29 -0.55 8.60 7.77 2k60A14 GLU 86 HA -0.01 0.20 0.60 -0.75 4.29 4.33 2k60A14 GLU 86 HB2 0.00 -0.05 0.03 -0.04 2.09 2.03 2k60A14 GLU 86 HB3 0.00 0.07 0.05 -0.04 1.99 2.07 2k60A14 GLU 86 HG2 -0.02 0.08 -0.01 -0.04 2.34 2.35 2k60A14 GLU 86 HG3 -0.02 -0.09 0.01 -0.04 2.34 2.20 2k60A14 GLU 87 H 0.05 0.14 -0.25 -0.55 8.60 7.98 2k60A14 GLU 87 HA 0.08 0.14 0.50 -0.75 4.29 4.25 2k60A14 GLU 87 HB2 0.08 0.14 0.28 -0.04 2.09 2.54 2k60A14 GLU 87 HB3 0.08 -0.43 0.28 -0.04 1.99 1.88 2k60A14 GLU 87 HG2 0.04 0.10 0.08 -0.04 2.34 2.51 2k60A14 GLU 87 HG3 0.04 -0.06 0.11 -0.04 2.34 2.38 2k60A14 SER 88 H 0.13 0.45 -0.08 -0.55 8.46 8.42 2k60A14 SER 88 HA 0.30 0.44 0.47 -0.75 4.49 4.95 2k60A14 SER 88 HB2 0.16 -0.16 0.06 -0.04 3.95 3.96 2k60A14 SER 88 HB3 0.12 -0.02 -0.15 -0.04 3.93 3.84 2k60A14 ASP 89 H 0.07 0.20 -1.02 -0.55 8.40 7.11 2k60A14 ASP 89 HA 0.04 0.11 0.19 -0.75 4.63 4.21 2k60A14 ASP 89 HB2 -0.00 0.15 0.13 -0.04 2.71 2.95 2k60A14 ASP 89 HB3 -0.05 -0.10 0.11 -0.04 2.70 2.62 2k60A14 GLU 90 H -0.16 0.11 -0.02 -0.55 8.60 7.97 2k60A14 GLU 90 HA -0.06 0.16 0.77 -0.75 4.29 4.41 2k60A14 GLU 90 HB2 -0.16 0.00 0.10 -0.04 2.09 1.99 2k60A14 GLU 90 HB3 -0.40 -0.01 0.11 -0.04 1.99 1.65 2k60A14 GLU 90 HG2 -0.15 0.00 -0.00 -0.04 2.34 2.14 2k60A14 GLU 90 HG3 -0.12 0.01 -0.17 -0.04 2.34 2.02 2k60A14 PHE 91 H -0.26 0.01 -0.16 -0.55 8.34 7.37 2k60A14 PHE 91 HA -0.02 0.03 0.32 -0.75 4.62 4.19 2k60A14 PHE 91 HB2 -0.01 -0.03 0.24 -0.04 3.15 3.31 2k60A14 PHE 91 HB3 -0.03 0.07 0.11 -0.04 3.06 3.18 2k60A14 PHE 91 HD2 -0.01 0.06 0.06 -0.04 7.28 7.35 2k60A14 PHE 91 HE2 -0.01 -0.08 0.03 -0.04 7.38 7.28 2k60A14 PHE 91 HZ -0.01 -0.03 0.03 -0.04 7.32 7.26 2k60A14 LEU 92 H 0.18 0.45 0.04 -0.55 8.37 8.49 2k60A14 LEU 92 HA 0.01 0.03 0.08 -0.75 4.35 3.71 2k60A14 LEU 92 HB2 -0.03 -0.03 0.03 -0.04 1.64 1.57 2k60A14 LEU 92 HB3 0.05 0.06 0.00 -0.04 1.64 1.70 2k60A14 LEU 92 HG -0.08 -0.04 -0.19 -0.04 1.64 1.29 2k60A14 LEU 92 HD13 -0.11 -0.00 -0.07 -0.04 0.93 0.71 2k60A14 LEU 92 HD23 -0.61 -0.02 -0.11 -0.04 0.89 0.12 2k60A14 ARG 93 H 0.06 0.24 -0.58 -0.55 8.46 7.63 2k60A14 ARG 93 HA 0.05 -0.15 -0.06 -0.75 4.34 3.42 2k60A14 ARG 93 HB2 0.03 0.06 0.18 -0.04 1.90 2.13 2k60A14 ARG 93 HB3 0.05 0.26 -0.05 -0.04 1.80 2.02 2k60A14 ARG 93 HG2 0.07 -0.23 0.08 -0.04 1.67 1.55 2k60A14 ARG 93 HG3 0.03 0.17 0.14 -0.04 1.67 1.97 2k60A14 ARG 93 HD2 0.04 0.04 0.16 -0.04 3.22 3.41 2k60A14 ARG 93 HD3 0.02 -0.04 0.13 -0.04 3.22 3.30 2k60A14 GLU 94 H 0.02 0.59 0.01 -0.55 8.60 8.68 2k60A14 GLU 94 HA 0.02 0.14 0.25 -0.75 4.29 3.94 2k60A14 GLU 94 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 2k60A14 GLU 94 HB3 0.00 -0.05 0.09 -0.04 1.99 1.99 2k60A14 GLU 94 HG2 0.02 0.09 0.08 -0.04 2.34 2.49 2k60A14 GLU 94 HG3 0.00 0.11 0.14 -0.04 2.34 2.55 2k60A14 ASP 95 H 0.02 0.73 0.01 -0.55 8.40 8.61 2k60A14 ASP 95 HA -0.03 -0.05 0.09 -0.75 4.63 3.89 2k60A14 ASP 95 HB2 0.08 0.12 -0.06 -0.04 2.71 2.80 2k60A14 ASP 95 HB3 -0.01 -0.06 -0.22 -0.04 2.70 2.37 2k60A14 LEU 96 H -0.07 0.41 -0.08 -0.55 8.37 8.08 2k60A14 LEU 96 HA -0.23 0.18 0.41 -0.75 4.35 3.96 2k60A14 LEU 96 HB2 -0.08 0.03 0.30 -0.04 1.64 1.84 2k60A14 LEU 96 HB3 -0.08 0.10 0.11 -0.04 1.64 1.73 2k60A14 LEU 96 HG -0.04 -0.05 -0.32 -0.04 1.64 1.18 2k60A14 LEU 96 HD13 -0.06 0.01 -0.18 -0.04 0.93 0.65 2k60A14 LEU 96 HD23 -0.05 0.00 -0.18 -0.04 0.89 0.62 2k60A14 ASN 97 H -0.09 0.41 -0.01 -0.55 8.53 8.30 2k60A14 ASN 97 HA -0.00 0.16 0.81 -0.75 4.76 4.97 2k60A14 ASN 97 HB2 -0.01 0.10 -0.11 -0.04 2.88 2.81 2k60A14 ASN 97 HB3 0.05 -0.07 -0.37 -0.04 2.79 2.36 2k60A14 ASN 97 HD21 0.01 0.02 0.23 -0.04 7.03 7.24 2k60A14 ASN 97 HD22 -0.07 -0.10 0.10 -0.04 7.74 7.62 2k60A14 TYR 98 H -0.14 0.42 0.12 -0.55 8.29 8.14 2k60A14 TYR 98 HA 0.07 0.04 0.41 -0.75 4.56 4.33 2k60A14 TYR 98 HB2 0.11 0.05 0.32 -0.04 3.06 3.50 2k60A14 TYR 98 HB3 0.21 -0.07 0.04 -0.04 2.98 3.13 2k60A14 TYR 98 HD2 0.01 0.02 -0.21 -0.04 7.15 6.92 2k60A14 TYR 98 HE2 -0.00 -0.01 -0.05 -0.04 6.85 6.75 2k60A14 HIS 99 H 0.31 0.66 0.12 -0.55 8.41 8.96 2k60A14 HIS 99 HA 0.06 0.10 0.50 -0.75 4.63 4.53 2k60A14 HIS 99 HB2 0.04 -0.03 0.25 -0.04 3.26 3.48 2k60A14 HIS 99 HB3 0.03 -0.03 0.06 -0.04 3.20 3.21 2k60A14 HIS 99 HD2 0.10 -0.07 -0.10 -0.04 6.97 6.85 2k60A14 HIS 99 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 2k60A14 ASP 100 H 0.15 0.22 0.14 -0.55 8.40 8.36 2k60A14 ASP 100 HA 0.08 0.33 1.05 -0.75 4.63 5.34 2k60A14 ASP 100 HB2 0.07 -0.04 0.07 -0.04 2.71 2.77 2k60A14 ASP 100 HB3 0.08 0.07 -0.08 -0.04 2.70 2.74 2k60A14 PRO 101 HA 0.04 0.18 0.34 -0.51 4.44 4.50 2k60A14 PRO 101 HB2 0.08 -0.02 -0.07 -0.04 2.28 2.23 2k60A14 PRO 101 HB3 0.05 0.05 -0.35 -0.04 2.02 1.74 2k60A14 PRO 101 HG2 0.25 0.01 -0.14 -0.04 2.03 2.11 2k60A14 PRO 101 HG3 0.14 0.16 -0.04 -0.04 2.03 2.25 2k60A14 PRO 101 HD2 0.09 0.08 0.20 -0.04 3.68 4.01 2k60A14 PRO 101 HD3 0.08 0.30 0.18 -0.04 3.65 4.16 2k60A14 THR 102 H 0.11 0.17 -0.37 -0.55 8.28 7.63 2k60A14 THR 102 HA 0.17 0.06 0.32 -0.75 4.39 4.18 2k60A14 THR 102 HB 0.07 0.04 -0.03 -0.04 4.32 4.36 2k60A14 THR 102 HG23 0.06 0.03 -0.03 -0.04 1.22 1.23 2k60A14 VAL 103 H 0.07 0.19 -0.39 -0.55 8.24 7.56 2k60A14 VAL 103 HA 0.09 0.09 0.34 -0.75 4.13 3.89 2k60A14 VAL 103 HB -0.02 0.00 0.12 -0.04 2.12 2.18 2k60A14 VAL 103 HG13 -0.07 0.02 -0.07 -0.04 0.97 0.81 2k60A14 VAL 103 HG23 0.00 0.01 0.06 -0.04 0.95 0.98 2k60A14 LYS 104 H 0.05 0.12 -0.17 -0.55 8.42 7.86 2k60A14 LYS 104 HA 0.22 0.13 0.40 -0.75 4.32 4.31 2k60A14 LYS 104 HB2 -0.01 -0.00 0.07 -0.04 1.87 1.88 2k60A14 LYS 104 HB3 -0.05 -0.01 -0.11 -0.04 1.79 1.58 2k60A14 LYS 104 HG2 0.13 0.01 -0.05 -0.04 1.46 1.51 2k60A14 LYS 104 HG3 0.02 0.05 -0.06 -0.04 1.46 1.42 2k60A14 LYS 104 HD2 0.16 0.00 -0.36 -0.04 1.69 1.45 2k60A14 LYS 104 HD3 0.00 -0.04 -0.13 -0.04 1.68 1.47 2k60A14 LYS 104 HE2 0.22 -0.19 0.14 -0.04 2.99 3.13 2k60A14 LYS 104 HE3 0.45 0.02 -0.07 -0.04 2.99 3.35 2k60A14 HIS 105 H 0.12 0.76 -0.09 -0.55 8.41 8.66 2k60A14 HIS 105 HA 0.14 0.05 0.37 -0.75 4.63 4.44 2k60A14 HIS 105 HB2 0.06 0.06 0.05 -0.04 3.26 3.40 2k60A14 HIS 105 HB3 0.06 -0.10 -0.13 -0.04 3.20 2.99 2k60A14 HIS 105 HD2 0.04 -0.07 -0.36 -0.04 6.97 6.53 2k60A14 HIS 105 HE1 0.02 -0.08 -0.38 -0.04 7.75 7.27 2k60A14 SER 106 H 0.19 0.70 -0.08 -0.55 8.46 8.73 2k60A14 SER 106 HA 0.14 -0.22 0.39 -0.75 4.49 4.05 2k60A14 SER 106 HB2 0.09 0.11 0.07 -0.04 3.95 4.18 2k60A14 SER 106 HB3 0.10 -0.08 0.03 -0.04 3.93 3.93 2k60A14 THR 107 H 0.18 0.44 -0.25 -0.55 8.28 8.10 2k60A14 THR 107 HA 0.10 0.06 0.57 -0.75 4.39 4.36 2k60A14 THR 107 HB 0.29 -0.02 0.17 -0.04 4.32 4.72 2k60A14 THR 107 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.09 2k60A14 PHE 108 H 0.27 0.62 -0.11 -0.55 8.34 8.56 2k60A14 PHE 108 HA 0.01 0.12 0.44 -0.75 4.62 4.44 2k60A14 PHE 108 HB2 0.02 0.05 0.09 -0.04 3.15 3.27 2k60A14 PHE 108 HB3 0.06 -0.04 0.16 -0.04 3.06 3.20 2k60A14 PHE 108 HD2 0.05 0.10 0.01 -0.04 7.28 7.40 2k60A14 PHE 108 HE2 0.04 -0.03 0.03 -0.04 7.38 7.38 2k60A14 PHE 108 HZ 0.02 -0.14 0.01 -0.04 7.32 7.17 2k60A14 HIS 109 H 0.31 0.45 0.05 -0.55 8.41 8.67 2k60A14 HIS 109 HA -0.26 0.12 0.41 -0.75 4.63 4.14 2k60A14 HIS 109 HB2 0.20 0.16 -0.07 -0.04 3.26 3.52 2k60A14 HIS 109 HB3 0.09 -0.29 0.02 -0.04 3.20 2.98 2k60A14 HIS 109 HD2 0.01 -0.11 -0.20 -0.04 6.97 6.63 2k60A14 HIS 109 HE1 0.04 -0.01 0.02 -0.04 7.75 7.76 2k60A14 GLY 110 H 0.14 0.19 -0.16 -0.55 8.43 8.06 2k60A14 GLY 110 HA2 0.04 0.44 0.43 -0.51 4.01 4.41 2k60A14 GLY 110 HA3 -0.01 0.14 0.78 -0.51 4.01 4.41 2k60A14 GLU 111 H 0.16 0.28 -0.35 -0.55 8.60 8.15 2k60A14 GLU 111 HA 0.06 0.18 0.44 -0.75 4.29 4.21 2k60A14 GLU 111 HB2 0.09 0.04 0.02 -0.04 2.09 2.19 2k60A14 GLU 111 HB3 0.17 -0.05 -0.09 -0.04 1.99 1.98 2k60A14 GLU 111 HG2 0.04 0.01 0.08 -0.04 2.34 2.42 2k60A14 GLU 111 HG3 0.04 0.03 0.05 -0.04 2.34 2.42 2k60A14 ASP 112 H 0.16 -0.01 -0.77 -0.55 8.40 7.23 2k60A14 ASP 112 HA 0.15 -0.00 -0.32 -0.75 4.63 3.70 2k60A14 ASP 112 HB2 0.06 0.06 -0.31 -0.04 2.71 2.48 2k60A14 ASP 112 HB3 0.01 0.17 0.16 -0.04 2.70 3.00 2k60A14 LYS 113 H 0.11 0.16 -0.14 -0.55 8.42 7.99 2k60A14 LYS 113 HA -0.17 0.13 0.79 -0.75 4.32 4.32 2k60A14 LYS 113 HB2 -1.26 0.02 -0.04 -0.04 1.87 0.55 2k60A14 LYS 113 HB3 -0.46 -0.08 0.17 -0.04 1.79 1.38 2k60A14 LYS 113 HG2 -0.13 -0.03 0.01 -0.04 1.46 1.26 2k60A14 LYS 113 HG3 -0.10 0.20 -0.82 -0.04 1.46 0.70 2k60A14 LYS 113 HD2 -0.01 -0.02 -0.16 -0.04 1.69 1.46 2k60A14 LYS 113 HD3 -0.12 -0.06 -0.04 -0.04 1.68 1.42 2k60A14 LYS 113 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2k60A14 LYS 113 HE3 -0.01 0.13 -0.07 -0.04 2.99 3.00 2k60A14 LEU 114 H -0.71 0.13 0.12 -0.55 8.37 7.36 2k60A14 LEU 114 HA 0.09 0.43 0.42 -0.75 4.35 4.54 2k60A14 LEU 114 HB2 0.09 0.03 0.03 -0.04 1.64 1.75 2k60A14 LEU 114 HB3 0.11 -0.03 -0.23 -0.04 1.64 1.45 2k60A14 LEU 114 HG 0.01 -0.10 -0.26 -0.04 1.64 1.26 2k60A14 LEU 114 HD13 -0.09 -0.02 0.01 -0.04 0.93 0.80 2k60A14 LEU 114 HD23 0.04 0.01 -0.13 -0.04 0.89 0.76 2k60A14 ILE 115 H 0.11 0.64 0.36 -0.55 8.25 8.81 2k60A14 ILE 115 HA 0.18 0.20 0.86 -0.75 4.18 4.67 2k60A14 ILE 115 HB -0.13 -0.10 0.18 -0.04 1.89 1.79 2k60A14 ILE 115 HG12 0.05 0.11 0.09 -0.04 1.49 1.69 2k60A14 ILE 115 HG13 -0.24 -0.01 -0.05 -0.04 1.21 0.87 2k60A14 ILE 115 HG23 -0.61 0.03 -0.06 -0.04 0.93 0.24 2k60A14 ILE 115 HD13 0.11 0.02 -0.22 -0.04 0.88 0.75 2k60A14 SER 116 H 0.21 0.29 0.13 -0.55 8.46 8.54 2k60A14 SER 116 HA 0.02 0.27 1.13 -0.75 4.49 5.16 2k60A14 SER 116 HB2 0.11 -0.04 0.02 -0.04 3.95 4.00 2k60A14 SER 116 HB3 0.12 0.00 -0.13 -0.04 3.93 3.89 2k60A14 VAL 117 H 0.03 0.53 0.25 -0.55 8.24 8.51 2k60A14 VAL 117 HA 0.18 0.12 0.26 -0.75 4.13 3.94 2k60A14 VAL 117 HB 0.07 0.07 0.11 -0.04 2.12 2.33 2k60A14 VAL 117 HG13 -0.03 0.07 0.17 -0.04 0.97 1.14 2k60A14 VAL 117 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.70 2k60A14 GLU 118 H 0.09 0.14 -0.05 -0.55 8.60 8.24 2k60A14 GLU 118 HA 0.19 0.10 0.36 -0.75 4.29 4.20 2k60A14 GLU 118 HB2 0.09 0.06 0.06 -0.04 2.09 2.26 2k60A14 GLU 118 HB3 0.03 0.02 0.10 -0.04 1.99 2.11 2k60A14 GLU 118 HG2 0.08 -0.08 0.05 -0.04 2.34 2.35 2k60A14 GLU 118 HG3 0.11 0.05 -0.06 -0.04 2.34 2.40 2k60A14 ASP 119 H 0.19 0.08 -0.24 -0.55 8.40 7.88 2k60A14 ASP 119 HA 0.19 0.09 0.42 -0.75 4.63 4.58 2k60A14 ASP 119 HB2 0.16 -0.05 0.08 -0.04 2.71 2.86 2k60A14 ASP 119 HB3 0.42 0.05 0.10 -0.04 2.70 3.23 2k60A14 LEU 120 H 0.22 0.47 -0.07 -0.55 8.37 8.44 2k60A14 LEU 120 HA 0.22 0.11 0.51 -0.75 4.35 4.43 2k60A14 LEU 120 HB2 -0.09 0.03 0.15 -0.04 1.64 1.69 2k60A14 LEU 120 HB3 -0.32 0.04 -0.06 -0.04 1.64 1.26 2k60A14 LEU 120 HG -0.70 -0.05 0.01 -0.04 1.64 0.86 2k60A14 LEU 120 HD13 -0.99 -0.04 -0.27 -0.04 0.93 -0.41 2k60A14 LEU 120 HD23 -0.62 0.03 0.02 -0.04 0.89 0.28 2k60A14 TRP 121 H 0.44 0.72 -0.06 -0.55 7.97 8.52 2k60A14 TRP 121 HA 0.45 -0.00 0.39 -0.75 4.62 4.71 2k60A14 TRP 121 HB2 0.21 0.09 0.12 -0.04 3.23 3.61 2k60A14 TRP 121 HB3 0.20 0.16 0.18 -0.04 3.23 3.73 2k60A14 TRP 121 HD1 0.04 -0.01 0.01 -0.04 7.22 7.22 2k60A14 TRP 121 HE1 0.38 -0.06 -0.00 -0.04 10.20 10.47 2k60A14 TRP 121 HE3 0.10 0.07 -0.07 -0.04 7.59 7.65 2k60A14 TRP 121 HZ2 0.06 -0.04 -0.01 -0.04 7.44 7.42 2k60A14 TRP 121 HZ3 0.01 0.01 -0.03 -0.04 7.13 7.08 2k60A14 TRP 121 HH2 -0.02 0.00 -0.02 -0.04 7.19 7.11 2k60A14 LYS 122 H 0.41 0.47 -0.19 -0.55 8.42 8.55 2k60A14 LYS 122 HA 0.02 0.00 0.45 -0.75 4.32 4.03 2k60A14 LYS 122 HB2 0.17 0.13 0.22 -0.04 1.87 2.35 2k60A14 LYS 122 HB3 0.07 0.00 -0.01 -0.04 1.79 1.81 2k60A14 LYS 122 HG2 0.12 -0.04 0.03 -0.04 1.46 1.53 2k60A14 LYS 122 HG3 0.13 -0.02 0.04 -0.04 1.46 1.56 2k60A14 LYS 122 HD2 0.55 -0.08 -0.00 -0.04 1.69 2.11 2k60A14 LYS 122 HD3 0.33 0.42 0.11 -0.04 1.68 2.50 2k60A14 LYS 122 HE2 0.16 -0.03 -0.04 -0.04 2.99 3.04 2k60A14 LYS 122 HE3 0.23 -0.01 -0.01 -0.04 2.99 3.16 2k60A14 ALA 123 H 0.18 0.52 -0.10 -0.55 8.40 8.45 2k60A14 ALA 123 HA 0.02 0.00 0.37 -0.75 4.34 3.98 2k60A14 ALA 123 HB3 0.14 0.03 0.15 -0.04 1.41 1.69 2k60A14 TRP 124 H 0.26 0.89 0.03 -0.55 7.97 8.60 2k60A14 TRP 124 HA -0.10 0.01 0.44 -0.75 4.62 4.21 2k60A14 TRP 124 HB2 -0.03 0.12 0.14 -0.04 3.23 3.41 2k60A14 TRP 124 HB3 -0.09 0.09 0.19 -0.04 3.23 3.37 2k60A14 TRP 124 HD1 -0.06 -0.08 -0.01 -0.04 7.22 7.03 2k60A14 TRP 124 HE1 -0.00 0.56 -0.00 -0.04 10.20 10.72 2k60A14 TRP 124 HE3 -0.60 0.12 0.15 -0.04 7.59 7.23 2k60A14 TRP 124 HZ2 -0.75 -0.09 0.03 -0.04 7.44 6.59 2k60A14 TRP 124 HZ3 -1.36 -0.06 0.01 -0.04 7.13 5.68 2k60A14 TRP 124 HH2 -0.94 -0.08 -0.01 -0.04 7.19 6.12 2k60A14 LYS 125 H -0.29 0.58 -0.16 -0.55 8.42 8.00 2k60A14 LYS 125 HA -0.84 -0.03 0.39 -0.75 4.32 3.09 2k60A14 LYS 125 HB2 -0.44 0.15 0.15 -0.04 1.87 1.69 2k60A14 LYS 125 HB3 -0.44 -0.07 0.08 -0.04 1.79 1.32 2k60A14 LYS 125 HG2 -1.96 -0.08 0.04 -0.04 1.46 -0.58 2k60A14 LYS 125 HG3 -1.18 0.27 0.11 -0.04 1.46 0.61 2k60A14 LYS 125 HD2 -0.64 -0.03 0.01 -0.04 1.69 0.99 2k60A14 LYS 125 HD3 -1.45 -0.08 -0.01 -0.04 1.68 0.10 2k60A14 LYS 125 HE2 -0.86 -0.00 -0.10 -0.04 2.99 1.98 2k60A14 LYS 125 HE3 -0.41 0.07 0.00 -0.04 2.99 2.61 2k60A14 SER 126 H -0.17 0.34 -0.59 -0.55 8.46 7.49 2k60A14 SER 126 HA -0.15 0.06 0.70 -0.75 4.49 4.34 2k60A14 SER 126 HB2 -0.10 -0.03 0.05 -0.04 3.95 3.83 2k60A14 SER 126 HB3 -0.08 0.10 0.13 -0.04 3.93 4.04 2k60A14 SER 127 H -0.20 0.33 -0.27 -0.55 8.46 7.78 2k60A14 SER 127 HA -0.19 0.17 0.84 -0.75 4.49 4.56 2k60A14 SER 127 HB2 -0.12 0.03 0.16 -0.04 3.95 3.98 2k60A14 SER 127 HB3 -0.22 -0.18 0.12 -0.04 3.93 3.61 2k60A14 GLU 128 H -0.38 0.23 0.17 -0.55 8.60 8.07 2k60A14 GLU 128 HA -0.50 0.10 0.40 -0.75 4.29 3.54 2k60A14 GLU 128 HB2 -0.78 0.02 0.11 -0.04 2.09 1.40 2k60A14 GLU 128 HB3 -1.14 -0.02 0.02 -0.04 1.99 0.81 2k60A14 GLU 128 HG2 -0.26 0.04 0.08 -0.04 2.34 2.16 2k60A14 GLU 128 HG3 -0.19 0.02 0.04 -0.04 2.34 2.17 2k60A14 VAL 129 H -0.63 0.12 -0.35 -0.55 8.24 6.82 2k60A14 VAL 129 HA -0.76 0.01 0.33 -0.75 4.13 2.94 2k60A14 VAL 129 HB 0.08 0.07 0.10 -0.04 2.12 2.33 2k60A14 VAL 129 HG13 0.31 0.00 -0.13 -0.04 0.97 1.11 2k60A14 VAL 129 HG23 -0.18 0.02 -0.05 -0.04 0.95 0.70 2k60A14 TYR 130 H -0.22 0.44 -0.12 -0.55 8.29 7.85 2k60A14 TYR 130 HA -0.11 -0.08 0.26 -0.75 4.56 3.88 2k60A14 TYR 130 HB2 -1.64 -0.02 -0.15 -0.04 3.06 1.21 2k60A14 TYR 130 HB3 -0.73 0.23 0.06 -0.04 2.98 2.49 2k60A14 TYR 130 HD2 -0.37 0.05 -0.16 -0.04 7.15 6.63 2k60A14 TYR 130 HE2 -0.04 -0.06 -0.01 -0.04 6.85 6.69 2k60A14 ASN 131 H -0.34 0.18 -0.60 -0.55 8.53 7.23 2k60A14 ASN 131 HA -0.29 0.08 0.57 -0.75 4.76 4.37 2k60A14 ASN 131 HB2 -0.25 0.11 -0.00 -0.04 2.88 2.69 2k60A14 ASN 131 HB3 -0.33 0.02 0.10 -0.04 2.79 2.53 2k60A14 ASN 131 HD21 -0.15 -0.01 -0.03 -0.04 7.03 6.80 2k60A14 ASN 131 HD22 -0.08 -0.05 -0.02 -0.04 7.74 7.55 2k60A14 TRP 132 H -0.17 0.46 -0.20 -0.55 7.97 7.52 2k60A14 TRP 132 HA -0.10 -0.10 0.43 -0.75 4.62 4.10 2k60A14 TRP 132 HB2 -0.06 0.27 0.23 -0.04 3.23 3.62 2k60A14 TRP 132 HB3 -0.07 -0.13 -0.02 -0.04 3.23 2.97 2k60A14 TRP 132 HD1 -0.13 -0.06 -0.02 -0.04 7.22 6.97 2k60A14 TRP 132 HE1 -0.22 -0.01 -0.04 -0.04 10.20 9.88 2k60A14 TRP 132 HE3 -0.20 0.01 -0.05 -0.04 7.59 7.31 2k60A14 TRP 132 HZ2 -0.59 0.01 -0.06 -0.04 7.44 6.76 2k60A14 TRP 132 HZ3 -0.53 0.03 -0.06 -0.04 7.13 6.52 2k60A14 TRP 132 HH2 -0.90 0.02 -0.04 -0.04 7.19 6.23 2k60A14 THR 133 H 0.13 0.07 0.25 -0.55 8.28 8.18 2k60A14 THR 133 HA 0.03 0.25 0.71 -0.75 4.39 4.63 2k60A14 THR 133 HB -0.00 0.20 0.18 -0.04 4.32 4.65 2k60A14 THR 133 HG23 -0.00 -0.05 0.05 -0.04 1.22 1.17 2k60A14 VAL 134 H -0.01 0.19 0.20 -0.55 8.24 8.08 2k60A14 VAL 134 HA 0.04 0.44 0.50 -0.75 4.13 4.35 2k60A14 VAL 134 HB -0.11 -0.08 0.16 -0.04 2.12 2.05 2k60A14 VAL 134 HG13 -0.07 0.02 0.04 -0.04 0.97 0.91 2k60A14 VAL 134 HG23 0.02 0.07 0.06 -0.04 0.95 1.05 2k60A14 ASP 135 H -0.08 0.12 -0.03 -0.55 8.40 7.86 2k60A14 ASP 135 HA -0.12 0.08 0.36 -0.75 4.63 4.19 2k60A14 ASP 135 HB2 -0.10 0.05 0.11 -0.04 2.71 2.73 2k60A14 ASP 135 HB3 -0.06 -0.03 0.08 -0.04 2.70 2.65 2k60A14 GLU 136 H -0.07 0.06 -0.41 -0.55 8.60 7.64 2k60A14 GLU 136 HA -0.24 0.08 0.31 -0.75 4.29 3.69 2k60A14 GLU 136 HB2 -0.09 0.13 0.10 -0.04 2.09 2.19 2k60A14 GLU 136 HB3 -1.00 0.08 -0.00 -0.04 1.99 1.02 2k60A14 GLU 136 HG2 -0.04 -0.10 0.05 -0.04 2.34 2.20 2k60A14 GLU 136 HG3 0.14 0.04 0.08 -0.04 2.34 2.55 2k60A14 VAL 137 H -0.03 0.54 -0.14 -0.55 8.24 8.06 2k60A14 VAL 137 HA 0.01 0.07 0.32 -0.75 4.13 3.76 2k60A14 VAL 137 HB 0.15 0.02 -0.12 -0.04 2.12 2.13 2k60A14 VAL 137 HG13 0.11 -0.01 -0.34 -0.04 0.97 0.68 2k60A14 VAL 137 HG23 0.19 -0.01 -0.14 -0.04 0.95 0.95 2k60A14 VAL 138 H 0.02 0.56 -0.30 -0.55 8.24 7.97 2k60A14 VAL 138 HA 0.13 0.01 0.38 -0.75 4.13 3.89 2k60A14 VAL 138 HB -0.01 0.10 0.17 -0.04 2.12 2.34 2k60A14 VAL 138 HG13 0.14 -0.02 -0.12 -0.04 0.97 0.93 2k60A14 VAL 138 HG23 0.16 0.02 -0.01 -0.04 0.95 1.08 2k60A14 GLN 139 H -0.03 0.60 -0.08 -0.55 8.47 8.41 2k60A14 GLN 139 HA -0.11 0.02 0.35 -0.75 4.36 3.87 2k60A14 GLN 139 HB2 -0.03 -0.02 0.07 -0.04 2.15 2.14 2k60A14 GLN 139 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.01 2k60A14 GLN 139 HG2 -0.07 0.13 0.19 -0.04 2.40 2.60 2k60A14 GLN 139 HG3 0.07 0.07 -0.04 -0.04 2.39 2.45 2k60A14 GLN 139 HE21 -0.14 -0.07 -0.04 -0.04 6.97 6.69 2k60A14 GLN 139 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.57 2k60A14 TRP 140 H 0.13 0.43 -0.36 -0.55 7.97 7.62 2k60A14 TRP 140 HA -0.05 0.06 0.36 -0.75 4.62 4.23 2k60A14 TRP 140 HB2 -0.43 0.20 0.10 -0.04 3.23 3.06 2k60A14 TRP 140 HB3 -0.11 0.04 0.06 -0.04 3.23 3.17 2k60A14 TRP 140 HD1 0.06 0.00 -0.13 -0.04 7.22 7.11 2k60A14 TRP 140 HE1 0.08 0.05 -0.05 -0.04 10.20 10.24 2k60A14 TRP 140 HE3 -0.24 -0.03 -0.09 -0.04 7.59 7.19 2k60A14 TRP 140 HZ2 0.21 0.07 -0.03 -0.04 7.44 7.64 2k60A14 TRP 140 HZ3 -0.01 -0.02 -0.04 -0.04 7.13 7.02 2k60A14 TRP 140 HH2 0.22 0.01 -0.03 -0.04 7.19 7.35 2k60A14 LEU 141 H 0.16 0.75 -0.07 -0.55 8.37 8.67 2k60A14 LEU 141 HA 0.11 0.03 0.32 -0.75 4.35 4.06 2k60A14 LEU 141 HB2 0.13 -0.04 0.05 -0.04 1.64 1.74 2k60A14 LEU 141 HB3 0.15 0.21 0.12 -0.04 1.64 2.08 2k60A14 LEU 141 HG 0.09 0.12 0.06 -0.04 1.64 1.87 2k60A14 LEU 141 HD13 0.14 -0.03 -0.15 -0.04 0.93 0.84 2k60A14 LEU 141 HD23 0.20 -0.04 -0.04 -0.04 0.89 0.97 2k60A14 ILE 142 H -0.03 0.56 -0.21 -0.55 8.25 8.02 2k60A14 ILE 142 HA -0.02 -0.09 0.53 -0.75 4.18 3.84 2k60A14 ILE 142 HB -0.15 -0.03 -0.03 -0.04 1.89 1.65 2k60A14 ILE 142 HG12 -0.18 0.24 0.20 -0.04 1.49 1.71 2k60A14 ILE 142 HG13 -0.17 0.09 0.07 -0.04 1.21 1.16 2k60A14 ILE 142 HG23 -0.29 0.06 -0.01 -0.04 0.93 0.65 2k60A14 ILE 142 HD13 -0.44 -0.04 -0.04 -0.04 0.88 0.32 2k60A14 THR 143 H -0.15 0.57 -0.11 -0.55 8.28 8.04 2k60A14 THR 143 HA -0.23 0.01 0.18 -0.75 4.39 3.60 2k60A14 THR 143 HB -0.22 0.02 0.14 -0.04 4.32 4.22 2k60A14 THR 143 HG23 -0.62 0.01 0.01 -0.04 1.22 0.57 2k60A14 TYR 144 H -0.15 0.24 -0.48 -0.55 8.29 7.35 2k60A14 TYR 144 HA -0.20 0.22 0.99 -0.75 4.56 4.81 2k60A14 TYR 144 HB2 -0.49 0.22 0.10 -0.04 3.06 2.85 2k60A14 TYR 144 HB3 -0.19 -0.03 -0.06 -0.04 2.98 2.65 2k60A14 TYR 144 HD2 -1.02 0.01 0.01 -0.04 7.15 6.11 2k60A14 TYR 144 HE2 -0.75 -0.03 -0.03 -0.04 6.85 6.00 2k60A14 VAL 145 H 0.03 0.35 0.14 -0.55 8.24 8.21 2k60A14 VAL 145 HA 0.06 0.13 0.55 -0.75 4.13 4.11 2k60A14 VAL 145 HB 0.07 0.08 0.16 -0.04 2.12 2.38 2k60A14 VAL 145 HG13 0.06 -0.03 -0.12 -0.04 0.97 0.84 2k60A14 VAL 145 HG23 0.07 -0.00 0.01 -0.04 0.95 0.98 2k60A14 GLU 146 H -0.01 0.34 -0.06 -0.55 8.60 8.32 2k60A14 GLU 146 HA -0.02 0.20 0.30 -0.75 4.29 4.02 2k60A14 GLU 146 HB2 0.02 0.14 0.24 -0.04 2.09 2.45 2k60A14 GLU 146 HB3 -0.00 -0.11 0.15 -0.04 1.99 1.99 2k60A14 GLU 146 HG2 -0.06 0.09 -0.24 -0.04 2.34 2.10 2k60A14 GLU 146 HG3 -0.00 0.14 -0.73 -0.04 2.34 1.71 2k60A14 LEU 147 H 0.05 0.19 -0.15 -0.55 8.37 7.92 2k60A14 LEU 147 HA 0.08 0.28 0.87 -0.75 4.35 4.83 2k60A14 LEU 147 HB2 0.12 0.06 -0.06 -0.04 1.64 1.72 2k60A14 LEU 147 HB3 0.15 -0.16 0.05 -0.04 1.64 1.64 2k60A14 LEU 147 HG 0.27 -0.03 -0.08 -0.04 1.64 1.76 2k60A14 LEU 147 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 2k60A14 LEU 147 HD23 0.15 0.04 -0.13 -0.04 0.89 0.91 2k60A14 PRO 148 HA 0.37 0.10 0.43 -0.51 4.44 4.82 2k60A14 PRO 148 HB2 0.09 0.01 0.16 -0.04 2.28 2.50 2k60A14 PRO 148 HB3 0.16 0.04 0.10 -0.04 2.02 2.28 2k60A14 PRO 148 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 2k60A14 PRO 148 HG3 0.06 0.10 -0.02 -0.04 2.03 2.13 2k60A14 PRO 148 HD2 0.06 0.07 0.14 -0.04 3.68 3.91 2k60A14 PRO 148 HD3 0.06 0.61 0.24 -0.04 3.65 4.52 2k60A14 GLN 149 H 0.15 0.26 -0.95 -0.55 8.47 7.39 2k60A14 GLN 149 HA -0.05 0.17 0.58 -0.75 4.36 4.31 2k60A14 GLN 149 HB2 0.01 0.12 0.04 -0.04 2.15 2.27 2k60A14 GLN 149 HB3 0.07 0.02 -0.02 -0.04 2.02 2.05 2k60A14 GLN 149 HG2 -0.02 0.01 0.11 -0.04 2.40 2.46 2k60A14 GLN 149 HG3 -0.03 -0.19 0.18 -0.04 2.39 2.31 2k60A14 GLN 149 HE21 -0.05 -0.02 0.03 -0.04 6.97 6.89 2k60A14 GLN 149 HE22 -0.06 0.28 0.12 -0.04 7.69 7.99 2k60A14 TYR 150 H 0.30 0.19 -0.50 -0.55 8.29 7.73 2k60A14 TYR 150 HA 0.09 0.07 0.10 -0.75 4.56 4.07 2k60A14 TYR 150 HB2 0.20 -0.01 0.04 -0.04 3.06 3.25 2k60A14 TYR 150 HB3 0.10 0.17 0.12 -0.04 2.98 3.32 2k60A14 TYR 150 HD2 0.18 -0.04 -0.09 -0.04 7.15 7.16 2k60A14 TYR 150 HE2 0.09 0.03 -0.01 -0.04 6.85 6.92 2k60A14 GLU 151 H -0.89 0.18 -0.21 -0.55 8.60 7.14 2k60A14 GLU 151 HA -1.27 0.09 0.39 -0.75 4.29 2.74 2k60A14 GLU 151 HB2 -0.49 0.03 0.08 -0.04 2.09 1.66 2k60A14 GLU 151 HB3 -0.47 0.01 0.09 -0.04 1.99 1.59 2k60A14 GLU 151 HG2 -0.41 0.03 -0.19 -0.04 2.34 1.74 2k60A14 GLU 151 HG3 -0.55 -0.01 0.03 -0.04 2.34 1.77 2k60A14 GLU 152 H -0.33 0.13 -0.13 -0.55 8.60 7.71 2k60A14 GLU 152 HA -0.24 0.08 0.31 -0.75 4.29 3.69 2k60A14 GLU 152 HB2 -0.13 0.11 0.15 -0.04 2.09 2.18 2k60A14 GLU 152 HB3 -0.10 0.01 0.02 -0.04 1.99 1.87 2k60A14 GLU 152 HG2 -0.18 -0.06 0.05 -0.04 2.34 2.10 2k60A14 GLU 152 HG3 -0.10 0.04 0.03 -0.04 2.34 2.26 2k60A14 THR 153 H -0.11 0.47 -0.24 -0.55 8.28 7.86 2k60A14 THR 153 HA -0.00 0.08 0.40 -0.75 4.39 4.11 2k60A14 THR 153 HB 0.05 -0.01 -0.01 -0.04 4.32 4.31 2k60A14 THR 153 HG23 0.13 0.02 -0.11 -0.04 1.22 1.22 2k60A14 PHE 154 H -0.01 0.73 -0.01 -0.55 8.34 8.50 2k60A14 PHE 154 HA 0.07 -0.07 0.60 -0.75 4.62 4.46 2k60A14 PHE 154 HB2 0.07 -0.09 0.14 -0.04 3.15 3.24 2k60A14 PHE 154 HB3 0.10 0.03 0.14 -0.04 3.06 3.29 2k60A14 PHE 154 HD2 0.11 0.00 -0.29 -0.04 7.28 7.06 2k60A14 PHE 154 HE2 0.09 -0.03 -0.06 -0.04 7.38 7.34 2k60A14 PHE 154 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.29 2k60A14 ARG 155 H -0.39 0.51 -0.19 -0.55 8.46 7.83 2k60A14 ARG 155 HA 0.14 0.08 0.58 -0.75 4.34 4.38 2k60A14 ARG 155 HB2 -0.03 -0.02 0.07 -0.04 1.90 1.88 2k60A14 ARG 155 HB3 -0.17 -0.06 0.07 -0.04 1.80 1.61 2k60A14 ARG 155 HG2 -0.29 0.15 0.20 -0.04 1.67 1.69 2k60A14 ARG 155 HG3 -0.11 0.03 -0.08 -0.04 1.67 1.47 2k60A14 ARG 155 HD2 -0.28 -0.04 -0.12 -0.04 3.22 2.75 2k60A14 ARG 155 HD3 -0.18 -0.10 -0.10 -0.04 3.22 2.80 2k60A14 LYS 156 H -0.03 0.26 -0.30 -0.55 8.42 7.80 2k60A14 LYS 156 HA 0.01 0.04 0.56 -0.75 4.32 4.17 2k60A14 LYS 156 HB2 0.01 0.01 0.26 -0.04 1.87 2.11 2k60A14 LYS 156 HB3 0.02 0.00 -0.00 -0.04 1.79 1.77 2k60A14 LYS 156 HG2 -0.04 0.28 0.07 -0.04 1.46 1.73 2k60A14 LYS 156 HG3 -0.01 -0.19 -0.03 -0.04 1.46 1.18 2k60A14 LYS 156 HD2 -0.01 0.05 -0.00 -0.04 1.69 1.68 2k60A14 LYS 156 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.51 2k60A14 LYS 156 HE2 0.00 -0.13 -0.02 -0.04 2.99 2.80 2k60A14 LYS 156 HE3 0.01 0.09 0.03 -0.04 2.99 3.08 2k60A14 LEU 157 H 0.07 0.46 0.07 -0.55 8.37 8.42 2k60A14 LEU 157 HA 0.06 0.27 1.05 -0.75 4.35 4.97 2k60A14 LEU 157 HB2 0.07 -0.02 0.01 -0.04 1.64 1.66 2k60A14 LEU 157 HB3 0.06 0.06 -0.10 -0.04 1.64 1.61 2k60A14 LEU 157 HG 0.08 0.06 -0.07 -0.04 1.64 1.66 2k60A14 LEU 157 HD13 0.07 0.03 0.02 -0.04 0.93 1.01 2k60A14 LEU 157 HD23 0.11 -0.04 -0.29 -0.04 0.89 0.63 2k60A14 GLN 158 H 0.13 0.25 0.03 -0.55 8.47 8.33 2k60A14 GLN 158 HA 0.17 -0.03 0.54 -0.75 4.36 4.28 2k60A14 GLN 158 HB2 0.08 0.23 0.42 -0.04 2.15 2.83 2k60A14 GLN 158 HB3 0.08 -0.13 0.11 -0.04 2.02 2.04 2k60A14 GLN 158 HG2 0.13 -0.01 0.06 -0.04 2.40 2.54 2k60A14 GLN 158 HG3 0.09 0.07 -0.25 -0.04 2.39 2.26 2k60A14 GLN 158 HE21 0.04 -0.05 -0.00 -0.04 6.97 6.92 2k60A14 GLN 158 HE22 0.08 0.00 -0.00 -0.04 7.69 7.72 2k60A14 LEU 159 H 0.17 0.04 0.13 -0.55 8.37 8.17 2k60A14 LEU 159 HA 0.14 0.28 0.91 -0.75 4.35 4.92 2k60A14 LEU 159 HB2 0.15 -0.03 -0.01 -0.04 1.64 1.71 2k60A14 LEU 159 HB3 0.14 0.09 -0.11 -0.04 1.64 1.72 2k60A14 LEU 159 HG 0.16 -0.04 -0.15 -0.04 1.64 1.57 2k60A14 LEU 159 HD13 0.16 0.02 -0.17 -0.04 0.93 0.90 2k60A14 LEU 159 HD23 0.21 -0.01 -0.12 -0.04 0.89 0.93 2k60A14 SER 160 H 0.18 0.16 0.19 -0.55 8.46 8.45 2k60A14 SER 160 HA 0.15 0.16 0.24 -0.75 4.49 4.28 2k60A14 SER 160 HB2 0.11 0.29 0.22 -0.04 3.95 4.53 2k60A14 SER 160 HB3 0.09 0.10 -0.30 -0.04 3.93 3.79 2k60A14 GLY 161 H 0.20 0.73 0.21 -0.55 8.43 9.03 2k60A14 GLY 161 HA2 0.37 0.03 0.38 -0.51 4.01 4.28 2k60A14 GLY 161 HA3 0.29 0.31 0.41 -0.51 4.01 4.52 2k60A14 HIS 162 H 0.43 0.07 -0.32 -0.55 8.41 8.05 2k60A14 HIS 162 HA 0.80 0.18 0.68 -0.75 4.63 5.54 2k60A14 HIS 162 HB2 0.51 0.06 0.06 -0.04 3.26 3.85 2k60A14 HIS 162 HB3 0.29 0.03 -0.01 -0.04 3.20 3.46 2k60A14 HIS 162 HD2 0.21 -0.02 -0.06 -0.04 6.97 7.05 2k60A14 HIS 162 HE1 0.28 -0.00 -0.01 -0.04 7.75 7.98 2k60A14 ALA 163 H 0.33 -0.02 -0.22 -0.55 8.40 7.94 2k60A14 ALA 163 HA 0.20 0.14 0.38 -0.75 4.34 4.30 2k60A14 ALA 163 HB3 0.16 0.03 0.09 -0.04 1.41 1.66 2k60A14 MET 164 H 0.24 0.48 -0.17 -0.55 8.47 8.47 2k60A14 MET 164 HA 0.14 -0.02 0.28 -0.75 4.52 4.18 2k60A14 MET 164 HB2 0.26 0.18 0.03 -0.04 2.15 2.58 2k60A14 MET 164 HB3 0.17 0.03 -0.07 -0.04 2.03 2.13 2k60A14 MET 164 HG2 0.28 0.06 -0.10 -0.04 2.63 2.83 2k60A14 MET 164 HG3 0.37 0.00 -0.06 -0.04 2.56 2.83 2k60A14 MET 164 HE3 0.43 -0.01 -0.09 -0.04 2.10 2.38 2k60A14 PRO 165 HA -0.15 0.09 0.46 -0.51 4.44 4.33 2k60A14 PRO 165 HB2 -0.47 -0.05 -0.08 -0.04 2.28 1.63 2k60A14 PRO 165 HB3 -0.53 0.03 0.04 -0.04 2.02 1.52 2k60A14 PRO 165 HG2 -0.44 0.11 0.09 -0.04 2.03 1.75 2k60A14 PRO 165 HG3 -1.31 0.03 0.06 -0.04 2.03 0.76 2k60A14 PRO 165 HD2 0.12 -0.00 -0.62 -0.04 3.68 3.14 2k60A14 PRO 165 HD3 -0.00 0.16 0.01 -0.04 3.65 3.78 2k60A14 ARG 166 H 0.00 0.48 -0.20 -0.55 8.46 8.19 2k60A14 ARG 166 HA -0.04 -0.05 0.30 -0.75 4.34 3.80 2k60A14 ARG 166 HB2 0.07 -0.06 0.09 -0.04 1.90 1.96 2k60A14 ARG 166 HB3 0.15 0.04 0.12 -0.04 1.80 2.07 2k60A14 ARG 166 HG2 0.17 -0.09 -0.10 -0.04 1.67 1.61 2k60A14 ARG 166 HG3 0.11 0.18 0.04 -0.04 1.67 1.96 2k60A14 ARG 166 HD2 0.09 -0.01 -0.17 -0.04 3.22 3.09 2k60A14 ARG 166 HD3 0.06 0.05 -0.40 -0.04 3.22 2.88 2k60A14 LEU 167 H 0.03 0.62 -0.39 -0.55 8.37 8.09 2k60A14 LEU 167 HA 0.01 0.20 0.72 -0.75 4.35 4.53 2k60A14 LEU 167 HB2 0.02 -0.11 -0.03 -0.04 1.64 1.48 2k60A14 LEU 167 HB3 0.06 -0.03 -0.08 -0.04 1.64 1.55 2k60A14 LEU 167 HG 0.07 0.29 -0.01 -0.04 1.64 1.95 2k60A14 LEU 167 HD13 0.03 -0.02 -0.29 -0.04 0.93 0.61 2k60A14 LEU 167 HD23 0.11 -0.07 -0.22 -0.04 0.89 0.67 2k60A14 ALA 168 H -0.03 0.32 -0.32 -0.55 8.40 7.82 2k60A14 ALA 168 HA -0.04 -0.01 0.15 -0.75 4.34 3.69 2k60A14 ALA 168 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 2k60A14 VAL 169 H -0.05 0.22 -0.74 -0.55 8.24 7.12 2k60A14 VAL 169 HA -0.06 0.14 1.06 -0.75 4.13 4.52 2k60A14 VAL 169 HB -0.10 -0.02 -0.16 -0.04 2.12 1.80 2k60A14 VAL 169 HG13 -0.09 0.03 0.01 -0.04 0.97 0.89 2k60A14 VAL 169 HG23 -0.08 -0.01 -0.16 -0.04 0.95 0.66 2k60A14 THR 170 H -0.04 0.16 0.02 -0.55 8.28 7.87 2k60A14 THR 170 HA -0.01 -0.08 0.41 -0.75 4.39 3.95 2k60A14 THR 170 HB -0.00 -0.14 -0.01 -0.04 4.32 4.13 2k60A14 THR 170 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.15 2k60A14 ASN 171 H 0.02 0.12 0.15 -0.55 8.53 8.27 2k60A14 ASN 171 HA 0.06 0.16 0.37 -0.75 4.76 4.60 2k60A14 ASN 171 HB2 0.21 0.00 0.14 -0.04 2.88 3.19 2k60A14 ASN 171 HB3 0.09 -0.00 0.23 -0.04 2.79 3.07 2k60A14 ASN 171 HD21 0.06 -0.07 0.01 -0.04 7.03 6.99 2k60A14 ASN 171 HD22 0.05 0.07 -0.09 -0.04 7.74 7.73 2k60A14 THR 172 H 0.04 0.02 -0.13 -0.55 8.28 7.66 2k60A14 THR 172 HA 0.04 0.07 0.26 -0.75 4.39 4.01 2k60A14 THR 172 HB 0.02 0.02 0.00 -0.04 4.32 4.32 2k60A14 THR 172 HG23 0.02 0.03 -0.04 -0.04 1.22 1.18 2k60A14 THR 173 H 0.02 0.13 -0.45 -0.55 8.28 7.44 2k60A14 THR 173 HA 0.02 0.05 0.44 -0.75 4.39 4.15 2k60A14 THR 173 HB 0.01 0.37 0.20 -0.04 4.32 4.85 2k60A14 THR 173 HG23 0.02 -0.03 -0.02 -0.04 1.22 1.14 2k60A14 MET 174 H 0.04 0.22 -0.12 -0.55 8.47 8.07 2k60A14 MET 174 HA 0.06 0.08 0.45 -0.75 4.52 4.36 2k60A14 MET 174 HB2 0.04 0.04 0.05 -0.04 2.15 2.23 2k60A14 MET 174 HB3 0.06 -0.02 0.10 -0.04 2.03 2.13 2k60A14 MET 174 HG2 0.06 -0.03 -0.10 -0.04 2.63 2.52 2k60A14 MET 174 HG3 0.15 -0.10 -0.32 -0.04 2.56 2.25 2k60A14 MET 174 HE3 0.12 -0.04 -0.13 -0.04 2.10 2.00 2k60A14 THR 175 H 0.09 0.71 0.02 -0.55 8.28 8.55 2k60A14 THR 175 HA 0.07 -0.12 0.27 -0.75 4.39 3.85 2k60A14 THR 175 HB 0.08 -0.06 0.02 -0.04 4.32 4.32 2k60A14 THR 175 HG23 0.04 0.07 -0.13 -0.04 1.22 1.16 2k60A14 GLY 176 H 0.02 -0.02 0.08 -0.55 8.43 7.96 2k60A14 GLY 176 HA2 0.02 0.27 0.63 -0.51 4.01 4.42 2k60A14 GLY 176 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 2k60A14 THR 177 H -0.00 -0.14 -0.23 -0.55 8.28 7.37 2k60A14 THR 177 HA -0.00 0.24 0.45 -0.75 4.39 4.33 2k60A14 THR 177 HB -0.02 -0.16 0.06 -0.04 4.32 4.16 2k60A14 THR 177 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 2k60A14 VAL 178 H -0.03 0.21 -0.08 -0.55 8.24 7.79 2k60A14 VAL 178 HA -0.04 0.21 0.84 -0.75 4.13 4.38 2k60A14 VAL 178 HB -0.03 0.00 0.06 -0.04 2.12 2.10 2k60A14 VAL 178 HG13 -0.05 0.02 -0.30 -0.04 0.97 0.61 2k60A14 VAL 178 HG23 -0.02 0.02 -0.23 -0.04 0.95 0.68 2k60A14 LEU 179 H -0.08 0.22 -0.05 -0.55 8.37 7.92 2k60A14 LEU 179 HA -0.08 0.11 0.57 -0.75 4.35 4.20 2k60A14 LEU 179 HB2 -0.03 -0.05 0.07 -0.04 1.64 1.59 2k60A14 LEU 179 HB3 -0.40 0.06 -0.07 -0.04 1.64 1.18 2k60A14 LEU 179 HG 0.04 -0.02 -0.02 -0.04 1.64 1.60 2k60A14 LEU 179 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 2k60A14 LEU 179 HD23 0.23 0.03 -0.18 -0.04 0.89 0.93 2k60A14 LYS 180 H -0.27 0.20 -0.12 -0.55 8.42 7.68 2k60A14 LYS 180 HA -0.13 0.16 0.49 -0.75 4.32 4.08 2k60A14 LYS 180 HB2 -0.35 0.15 -0.21 -0.04 1.87 1.41 2k60A14 LYS 180 HB3 -0.61 -0.02 -0.08 -0.04 1.79 1.04 2k60A14 LYS 180 HG2 0.05 0.07 -0.06 -0.04 1.46 1.47 2k60A14 LYS 180 HG3 -0.03 -0.26 -0.10 -0.04 1.46 1.02 2k60A14 LYS 180 HD2 -0.04 -0.11 0.12 -0.04 1.69 1.62 2k60A14 LYS 180 HD3 -0.01 0.10 0.05 -0.04 1.68 1.78 2k60A14 LYS 180 HE2 0.01 -0.12 0.02 -0.04 2.99 2.86 2k60A14 LYS 180 HE3 0.01 0.06 0.03 -0.04 2.99 3.05 2k60A14 MET 181 H -0.05 0.21 0.05 -0.55 8.47 8.12 2k60A14 MET 181 HA -0.03 0.10 0.37 -0.75 4.52 4.21 2k60A14 MET 181 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.15 2k60A14 MET 181 HB3 -0.01 0.03 0.01 -0.04 2.03 2.02 2k60A14 MET 181 HG2 -0.02 0.04 0.02 -0.04 2.63 2.62 2k60A14 MET 181 HG3 -0.03 -0.01 0.04 -0.04 2.56 2.52 2k60A14 MET 181 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.05 2k60A14 THR 182 H -0.01 0.09 -0.22 -0.55 8.28 7.59 2k60A14 THR 182 HA 0.01 0.19 0.82 -0.75 4.39 4.66 2k60A14 THR 182 HB 0.03 -0.24 0.04 -0.04 4.32 4.12 2k60A14 THR 182 HG23 0.01 0.04 -0.02 -0.04 1.22 1.22 2k60A14 ASP 183 H 0.02 0.33 0.17 -0.55 8.40 8.38 2k60A14 ASP 183 HA 0.08 0.11 0.39 -0.75 4.63 4.44 2k60A14 ASP 183 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 2k60A14 ASP 183 HB3 0.03 -0.03 0.19 -0.04 2.70 2.85 2k60A14 ARG 184 H 0.03 0.12 -0.06 -0.55 8.46 8.01 2k60A14 ARG 184 HA 0.03 0.11 0.34 -0.75 4.34 4.07 2k60A14 ARG 184 HB2 0.02 0.09 0.05 -0.04 1.90 2.03 2k60A14 ARG 184 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 2k60A14 ARG 184 HG2 0.02 0.07 0.03 -0.04 1.67 1.75 2k60A14 ARG 184 HG3 0.03 -0.18 0.07 -0.04 1.67 1.54 2k60A14 ARG 184 HD2 0.02 0.03 -0.05 -0.04 3.22 3.18 2k60A14 ARG 184 HD3 0.03 0.02 -0.39 -0.04 3.22 2.84 2k60A14 SER 185 H 0.05 0.02 -0.22 -0.55 8.46 7.76 2k60A14 SER 185 HA 0.04 0.11 0.24 -0.75 4.49 4.13 2k60A14 SER 185 HB2 0.06 0.02 0.03 -0.04 3.95 4.02 2k60A14 SER 185 HB3 0.05 0.09 0.06 -0.04 3.93 4.09 2k60A14 HIS 186 H 0.14 0.44 -0.37 -0.55 8.41 8.08 2k60A14 HIS 186 HA 0.02 0.07 0.42 -0.75 4.63 4.39 2k60A14 HIS 186 HB2 0.02 0.11 0.05 -0.04 3.26 3.40 2k60A14 HIS 186 HB3 0.02 0.03 0.18 -0.04 3.20 3.38 2k60A14 HIS 186 HD2 0.03 0.03 -0.04 -0.04 6.97 6.94 2k60A14 HIS 186 HE1 0.03 0.02 -0.12 -0.04 7.75 7.65 2k60A14 ARG 187 H 0.07 0.57 0.04 -0.55 8.46 8.60 2k60A14 ARG 187 HA -0.13 0.09 0.23 -0.75 4.34 3.77 2k60A14 ARG 187 HB2 -0.03 0.02 0.06 -0.04 1.90 1.90 2k60A14 ARG 187 HB3 -0.01 -0.18 0.14 -0.04 1.80 1.71 2k60A14 ARG 187 HG2 0.03 0.27 0.27 -0.04 1.67 2.20 2k60A14 ARG 187 HG3 -0.00 0.09 0.01 -0.04 1.67 1.72 2k60A14 ARG 187 HD2 -0.01 0.02 0.07 -0.04 3.22 3.26 2k60A14 ARG 187 HD3 0.02 -0.25 0.07 -0.04 3.22 3.02 2k60A14 GLN 188 H 0.01 0.59 -0.24 -0.55 8.47 8.29 2k60A14 GLN 188 HA -0.02 0.06 0.51 -0.75 4.36 4.15 2k60A14 GLN 188 HB2 0.02 0.01 0.11 -0.04 2.15 2.24 2k60A14 GLN 188 HB3 0.00 0.01 -0.01 -0.04 2.02 1.98 2k60A14 GLN 188 HG2 0.01 0.13 0.03 -0.04 2.40 2.52 2k60A14 GLN 188 HG3 0.01 -0.08 -0.07 -0.04 2.39 2.22 2k60A14 GLN 188 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 2k60A14 GLN 188 HE22 0.01 -0.07 -0.01 -0.04 7.69 7.57 2k60A14 LYS 189 H 0.01 0.55 -0.06 -0.55 8.42 8.37 2k60A14 LYS 189 HA 0.02 0.06 0.57 -0.75 4.32 4.21 2k60A14 LYS 189 HB2 0.04 0.03 0.24 -0.04 1.87 2.14 2k60A14 LYS 189 HB3 0.05 0.02 0.11 -0.04 1.79 1.92 2k60A14 LYS 189 HG2 0.05 0.13 0.16 -0.04 1.46 1.76 2k60A14 LYS 189 HG3 0.06 0.00 0.08 -0.04 1.46 1.56 2k60A14 LYS 189 HD2 0.07 0.06 0.09 -0.04 1.69 1.86 2k60A14 LYS 189 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 2k60A14 LYS 189 HE2 0.05 -0.08 0.02 -0.04 2.99 2.94 2k60A14 LYS 189 HE3 0.06 0.04 0.03 -0.04 2.99 3.08 2k60A14 LEU 190 H -0.08 0.72 -0.00 -0.55 8.37 8.45 2k60A14 LEU 190 HA -0.02 -0.02 0.39 -0.75 4.35 3.95 2k60A14 LEU 190 HB2 -0.21 0.04 0.00 -0.04 1.64 1.43 2k60A14 LEU 190 HB3 -0.08 0.05 -0.16 -0.04 1.64 1.41 2k60A14 LEU 190 HG -0.27 -0.01 -0.11 -0.04 1.64 1.21 2k60A14 LEU 190 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 2k60A14 LEU 190 HD23 -0.29 -0.03 -0.05 -0.04 0.89 0.48 2k60A14 GLN 191 H -0.05 0.69 -0.13 -0.55 8.47 8.44 2k60A14 GLN 191 HA -0.03 -0.08 0.48 -0.75 4.36 3.97 2k60A14 GLN 191 HB2 -0.05 -0.09 0.15 -0.04 2.15 2.12 2k60A14 GLN 191 HB3 -0.05 0.16 0.25 -0.04 2.02 2.34 2k60A14 GLN 191 HG2 -0.04 0.07 0.30 -0.04 2.40 2.69 2k60A14 GLN 191 HG3 -0.05 0.10 -0.04 -0.04 2.39 2.36 2k60A14 GLN 191 HE21 -0.05 0.04 -0.04 -0.04 6.97 6.88 2k60A14 GLN 191 HE22 -0.04 -0.08 -0.01 -0.04 7.69 7.52 2k60A14 LEU 192 H -0.04 0.55 -0.16 -0.55 8.37 8.17 2k60A14 LEU 192 HA -0.11 0.17 0.47 -0.75 4.35 4.11 2k60A14 LEU 192 HB2 -0.07 0.31 0.31 -0.04 1.64 2.15 2k60A14 LEU 192 HB3 -0.04 -0.02 0.18 -0.04 1.64 1.71 2k60A14 LEU 192 HG -0.28 -0.09 -0.00 -0.04 1.64 1.23 2k60A14 LEU 192 HD13 -0.57 -0.04 -0.03 -0.04 0.93 0.25 2k60A14 LEU 192 HD23 -0.25 0.12 -0.03 -0.04 0.89 0.69 2k60A14 LYS 193 H 0.00 0.59 -0.11 -0.55 8.42 8.35 2k60A14 LYS 193 HA -0.01 0.08 0.26 -0.75 4.32 3.89 2k60A14 LYS 193 HB2 0.05 0.04 0.08 -0.04 1.87 2.01 2k60A14 LYS 193 HB3 0.02 -0.08 -0.05 -0.04 1.79 1.64 2k60A14 LYS 193 HG2 0.09 -0.13 -0.41 -0.04 1.46 0.97 2k60A14 LYS 193 HG3 0.02 -0.01 -0.09 -0.04 1.46 1.35 2k60A14 LYS 193 HD2 0.04 -0.11 0.07 -0.04 1.69 1.64 2k60A14 LYS 193 HD3 0.05 0.06 0.01 -0.04 1.68 1.77 2k60A14 LYS 193 HE2 0.09 -0.09 0.07 -0.04 2.99 3.03 2k60A14 LYS 193 HE3 0.10 0.40 0.01 -0.04 2.99 3.46 2k60A14 ALA 194 H 0.04 0.76 0.04 -0.55 8.40 8.70 2k60A14 ALA 194 HA 0.17 -0.05 0.34 -0.75 4.34 4.04 2k60A14 ALA 194 HB3 0.06 0.01 0.05 -0.04 1.41 1.49 2k60A14 LEU 195 H 0.01 0.71 -0.02 -0.55 8.37 8.52 2k60A14 LEU 195 HA 0.00 -0.03 0.39 -0.75 4.35 3.96 2k60A14 LEU 195 HB2 -0.03 -0.05 0.12 -0.04 1.64 1.63 2k60A14 LEU 195 HB3 -0.03 0.33 0.13 -0.04 1.64 2.03 2k60A14 LEU 195 HG -0.04 -0.05 -0.23 -0.04 1.64 1.27 2k60A14 LEU 195 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 2k60A14 LEU 195 HD23 -0.06 0.01 -0.13 -0.04 0.89 0.67 2k60A14 ASP 196 H 0.01 0.62 -0.12 -0.55 8.40 8.37 2k60A14 ASP 196 HA 0.02 -0.05 0.39 -0.75 4.63 4.24 2k60A14 ASP 196 HB2 -0.03 0.19 0.26 -0.04 2.71 3.09 2k60A14 ASP 196 HB3 0.02 0.14 0.27 -0.04 2.70 3.09 2k60A14 THR 197 H 0.13 0.45 -0.48 -0.55 8.28 7.82 2k60A14 THR 197 HA 0.26 -0.08 0.43 -0.75 4.39 4.24 2k60A14 THR 197 HB 0.26 0.12 0.18 -0.04 4.32 4.84 2k60A14 THR 197 HG23 0.39 -0.05 -0.12 -0.04 1.22 1.41 2k60A14 VAL 198 H 0.10 0.75 0.01 -0.55 8.24 8.55 2k60A14 VAL 198 HA 0.13 -0.02 0.33 -0.75 4.13 3.82 2k60A14 VAL 198 HB -0.12 -0.08 0.03 -0.04 2.12 1.91 2k60A14 VAL 198 HG13 -0.03 0.04 -0.08 -0.04 0.97 0.86 2k60A14 VAL 198 HG23 0.02 0.02 -0.05 -0.04 0.95 0.90 2k60A14 LEU 199 H 0.05 0.41 -0.48 -0.55 8.37 7.80 2k60A14 LEU 199 HA -0.09 0.05 0.69 -0.75 4.35 4.24 2k60A14 LEU 199 HB2 0.02 0.04 0.07 -0.04 1.64 1.72 2k60A14 LEU 199 HB3 -0.09 -0.10 -0.06 -0.04 1.64 1.34 2k60A14 LEU 199 HG -0.05 0.31 -0.03 -0.04 1.64 1.83 2k60A14 LEU 199 HD13 -0.12 -0.03 -0.13 -0.04 0.93 0.61 2k60A14 LEU 199 HD23 -0.37 -0.03 -0.16 -0.04 0.89 0.29 2k60A14 PHE 200 H 0.18 0.62 0.08 -0.55 8.34 8.67 2k60A14 PHE 200 HA 0.04 0.14 0.88 -0.75 4.62 4.93 2k60A14 PHE 200 HB2 0.03 -0.12 0.01 -0.04 3.15 3.03 2k60A14 PHE 200 HB3 0.05 0.11 0.16 -0.04 3.06 3.33 2k60A14 PHE 200 HD2 0.07 0.13 -0.18 -0.04 7.28 7.26 2k60A14 PHE 200 HE2 0.07 -0.02 -0.06 -0.04 7.38 7.33 2k60A14 PHE 200 HZ 0.05 -0.05 -0.03 -0.04 7.32 7.25 2k60A14 GLY 201 H 0.30 0.43 0.21 -0.55 8.43 8.82 2k60A14 GLY 201 HA2 0.26 -0.05 0.25 -0.51 4.01 3.96 2k60A14 GLY 201 HA3 0.02 0.09 0.30 -0.51 4.01 3.91