============================================================================= 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 -11.340 16.042 -6.831 -99.200 -91.000 PHE 14 1.000 -7.562 9.814 9.261 -99.200 -91.000 HIS 21 0.900 -6.006 1.766 3.708 -99.200 -91.000 PHE 40 1.000 -10.888 2.211 -9.067 -99.200 -91.000 TYR 47 0.840 -1.921 -11.721 -8.266 -99.200 -91.000 HIS 48 0.900 -8.023 -13.472 -12.373 -99.200 -91.000 HIS 54 0.900 -14.270 -6.457 -2.056 -99.200 -91.000 PHE 57 1.000 -11.416 -4.079 6.738 -99.200 -91.000 HIS 58 0.900 -17.272 -4.856 6.897 -99.200 -91.000 TRP 70 1.040 -4.299 3.840 12.179 -99.200 -91.000 TRP6 70 1.020 -5.305 5.821 12.973 -99.200 -91.000 TRP 73 1.040 -0.172 -1.021 8.836 -99.200 -91.000 TRP6 73 1.020 -0.217 1.194 9.651 -99.200 -91.000 TYR 79 0.840 2.484 -0.472 13.337 -99.200 -91.000 TRP 81 1.040 6.582 -9.054 8.644 -99.200 -91.000 TRP6 81 1.020 5.075 -9.377 6.868 -99.200 -91.000 TRP 89 1.040 6.229 -9.469 2.255 -99.200 -91.000 TRP6 89 1.020 6.287 -11.724 2.902 -99.200 -91.000 TYR 93 0.840 5.099 -12.066 -1.697 -99.200 -91.000 TYR 99 0.840 18.235 -5.570 -1.440 -99.200 -91.000 PHE 103 1.000 18.972 -1.986 4.202 -99.200 -91.000 HIS 111 0.900 7.471 3.030 10.348 -99.200 -91.000 HIS 135 0.900 9.789 2.608 -7.072 -99.200 -91.000 PHE 149 1.000 -4.578 -12.436 3.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k60A13 GLY -5 HA2 0.02 -0.09 0.21 -0.51 4.01 3.65 2k60A13 GLY -5 HA3 0.02 -0.06 0.13 -0.51 4.01 3.59 2k60A13 SER -4 H 0.02 0.26 0.07 -0.55 8.46 8.26 2k60A13 SER -4 HA 0.03 0.14 0.72 -0.75 4.49 4.63 2k60A13 SER -4 HB2 -0.01 0.14 -0.46 -0.04 3.95 3.59 2k60A13 SER -4 HB3 0.01 -0.37 -0.21 -0.04 3.93 3.32 2k60A13 HIS -3 H 0.11 0.10 0.08 -0.55 8.41 8.15 2k60A13 HIS -3 HA -0.00 0.20 0.74 -0.75 4.63 4.81 2k60A13 HIS -3 HB2 -0.00 0.02 0.08 -0.04 3.26 3.32 2k60A13 HIS -3 HB3 -0.01 -0.09 0.10 -0.04 3.20 3.16 2k60A13 HIS -3 HD2 -0.00 0.01 0.05 -0.04 6.97 6.99 2k60A13 HIS -3 HE1 0.00 -0.01 -0.02 -0.04 7.75 7.68 2k60A13 MET -2 H 0.04 -0.13 -0.07 -0.55 8.47 7.76 2k60A13 MET -2 HA -0.13 0.36 0.84 -0.75 4.52 4.84 2k60A13 MET -2 HB2 -0.01 -0.36 0.24 -0.04 2.15 1.98 2k60A13 MET -2 HB3 -0.04 0.11 0.03 -0.04 2.03 2.09 2k60A13 MET -2 HG2 -0.00 0.16 -0.06 -0.04 2.63 2.69 2k60A13 MET -2 HG3 0.10 -0.10 -0.04 -0.04 2.56 2.49 2k60A13 MET -2 HE3 0.01 -0.04 0.04 -0.04 2.10 2.07 2k60A13 ALA -1 H -0.03 -0.08 0.12 -0.55 8.40 7.87 2k60A13 ALA -1 HA -0.06 0.19 0.55 -0.75 4.34 4.27 2k60A13 ALA -1 HB3 -0.10 0.01 -0.33 -0.04 1.41 0.96 2k60A13 SER 0 H -0.04 0.10 0.10 -0.55 8.46 8.07 2k60A13 SER 0 HA -0.03 0.06 0.36 -0.75 4.49 4.13 2k60A13 SER 0 HB2 0.00 0.06 -0.02 -0.04 3.95 3.95 2k60A13 SER 0 HB3 0.00 0.10 0.04 -0.04 3.93 4.03 2k60A13 SER 58 H -0.01 0.29 -0.05 -0.55 8.46 8.15 2k60A13 SER 58 HA -0.02 0.00 0.73 -0.75 4.49 4.45 2k60A13 SER 58 HB2 -0.00 -0.01 -0.22 -0.04 3.95 3.68 2k60A13 SER 58 HB3 -0.01 0.05 -0.26 -0.04 3.93 3.67 2k60A13 GLU 59 H 0.01 -0.10 0.07 -0.55 8.60 8.04 2k60A13 GLU 59 HA 0.03 0.43 0.92 -0.75 4.29 4.91 2k60A13 GLU 59 HB2 0.11 -0.02 -0.02 -0.04 2.09 2.11 2k60A13 GLU 59 HB3 0.07 -0.13 0.06 -0.04 1.99 1.95 2k60A13 GLU 59 HG2 0.08 -0.09 -0.03 -0.04 2.34 2.26 2k60A13 GLU 59 HG3 0.04 0.05 -0.02 -0.04 2.34 2.36 2k60A13 ASP 60 H 0.02 -0.18 -0.01 -0.55 8.40 7.68 2k60A13 ASP 60 HA 0.01 0.28 0.86 -0.75 4.63 5.04 2k60A13 ASP 60 HB2 0.01 0.06 -0.15 -0.04 2.71 2.58 2k60A13 ASP 60 HB3 0.01 -0.13 0.19 -0.04 2.70 2.73 2k60A13 GLU 61 H 0.01 0.32 0.26 -0.55 8.60 8.63 2k60A13 GLU 61 HA 0.00 0.16 0.60 -0.75 4.29 4.29 2k60A13 GLU 61 HB2 0.01 -0.02 -0.08 -0.04 2.09 1.96 2k60A13 GLU 61 HB3 0.00 0.02 0.03 -0.04 1.99 2.00 2k60A13 GLU 61 HG2 0.01 0.08 -0.43 -0.04 2.34 1.96 2k60A13 GLU 61 HG3 0.01 0.00 -0.07 -0.04 2.34 2.24 2k60A13 LYS 62 H -0.00 0.19 0.11 -0.55 8.42 8.17 2k60A13 LYS 62 HA -0.02 -0.11 0.28 -0.75 4.32 3.72 2k60A13 LYS 62 HB2 -0.00 0.03 0.18 -0.04 1.87 2.04 2k60A13 LYS 62 HB3 -0.01 0.07 0.03 -0.04 1.79 1.84 2k60A13 LYS 62 HG2 -0.01 -0.05 0.10 -0.04 1.46 1.46 2k60A13 LYS 62 HG3 -0.01 0.10 0.04 -0.04 1.46 1.55 2k60A13 LYS 62 HD2 -0.03 0.08 0.01 -0.04 1.69 1.70 2k60A13 LYS 62 HD3 -0.03 -0.15 -0.02 -0.04 1.68 1.44 2k60A13 LYS 62 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.86 2k60A13 LYS 62 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.96 2k60A13 LEU 63 H -0.02 0.07 0.30 -0.55 8.37 8.17 2k60A13 LEU 63 HA 0.01 0.25 0.86 -0.75 4.35 4.70 2k60A13 LEU 63 HB2 0.01 0.22 0.10 -0.04 1.64 1.93 2k60A13 LEU 63 HB3 0.02 -0.19 0.14 -0.04 1.64 1.57 2k60A13 LEU 63 HG 0.02 -0.32 0.13 -0.04 1.64 1.43 2k60A13 LEU 63 HD13 0.04 0.05 0.11 -0.04 0.93 1.09 2k60A13 LEU 63 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 2k60A13 SER 64 H 0.00 0.22 0.17 -0.55 8.46 8.31 2k60A13 SER 64 HA -0.09 0.17 0.35 -0.75 4.49 4.17 2k60A13 SER 64 HB2 -0.03 -0.02 0.13 -0.04 3.95 4.00 2k60A13 SER 64 HB3 0.02 0.08 0.07 -0.04 3.93 4.06 2k60A13 PHE 65 H -0.07 0.09 -0.10 -0.55 8.34 7.70 2k60A13 PHE 65 HA -0.64 0.11 0.24 -0.75 4.62 3.57 2k60A13 PHE 65 HB2 -0.39 0.05 0.09 -0.04 3.15 2.85 2k60A13 PHE 65 HB3 -0.18 -0.04 0.07 -0.04 3.06 2.87 2k60A13 PHE 65 HD2 -0.38 -0.00 -0.09 -0.04 7.28 6.76 2k60A13 PHE 65 HE2 0.05 0.03 -0.06 -0.04 7.38 7.36 2k60A13 PHE 65 HZ 0.03 0.02 -0.04 -0.04 7.32 7.29 2k60A13 GLU 66 H -0.00 0.07 -0.17 -0.55 8.60 7.95 2k60A13 GLU 66 HA -0.22 0.13 0.27 -0.75 4.29 3.72 2k60A13 GLU 66 HB2 -0.06 0.23 -0.09 -0.04 2.09 2.13 2k60A13 GLU 66 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2k60A13 GLU 66 HG2 -0.01 -0.09 0.09 -0.04 2.34 2.30 2k60A13 GLU 66 HG3 -0.06 0.20 0.01 -0.04 2.34 2.44 2k60A13 ALA 67 H -0.17 0.24 -0.38 -0.55 8.40 7.54 2k60A13 ALA 67 HA -0.17 0.10 0.28 -0.75 4.34 3.80 2k60A13 ALA 67 HB3 -0.15 0.03 0.04 -0.04 1.41 1.29 2k60A13 VAL 68 H -0.38 0.70 -0.07 -0.55 8.24 7.93 2k60A13 VAL 68 HA -0.63 0.06 0.22 -0.75 4.13 3.02 2k60A13 VAL 68 HB -0.55 0.21 0.12 -0.04 2.12 1.86 2k60A13 VAL 68 HG13 -0.54 0.02 -0.02 -0.04 0.97 0.39 2k60A13 VAL 68 HG23 -0.57 -0.01 -0.03 -0.04 0.95 0.31 2k60A13 ARG 69 H -0.52 0.59 -0.24 -0.55 8.46 7.74 2k60A13 ARG 69 HA -0.29 -0.06 0.20 -0.75 4.34 3.43 2k60A13 ARG 69 HB2 -0.27 -0.10 -0.01 -0.04 1.90 1.48 2k60A13 ARG 69 HB3 -0.63 0.00 0.03 -0.04 1.80 1.16 2k60A13 ARG 69 HG2 -0.39 0.10 0.07 -0.04 1.67 1.40 2k60A13 ARG 69 HG3 -0.23 -0.01 -0.35 -0.04 1.67 1.04 2k60A13 ARG 69 HD2 -0.19 -0.04 -0.11 -0.04 3.22 2.84 2k60A13 ARG 69 HD3 -0.51 -0.07 -0.15 -0.04 3.22 2.46 2k60A13 ASN 70 H -0.30 0.43 -0.59 -0.55 8.53 7.53 2k60A13 ASN 70 HA -0.14 -0.07 0.30 -0.75 4.76 4.10 2k60A13 ASN 70 HB2 -0.16 0.29 0.11 -0.04 2.88 3.08 2k60A13 ASN 70 HB3 -0.15 0.07 0.06 -0.04 2.79 2.73 2k60A13 ASN 70 HD21 -0.08 0.18 -0.02 -0.04 7.03 7.07 2k60A13 ASN 70 HD22 -0.05 -0.14 0.03 -0.04 7.74 7.54 2k60A13 ILE 71 H -0.31 0.62 -0.08 -0.55 8.25 7.94 2k60A13 ILE 71 HA -0.11 0.05 0.24 -0.75 4.18 3.60 2k60A13 ILE 71 HB -0.31 0.02 -0.07 -0.04 1.89 1.49 2k60A13 ILE 71 HG12 -0.16 -0.03 -0.23 -0.04 1.49 1.04 2k60A13 ILE 71 HG13 -0.21 -0.04 -0.03 -0.04 1.21 0.89 2k60A13 ILE 71 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.74 2k60A13 ILE 71 HD13 -0.36 0.02 -0.15 -0.04 0.88 0.35 2k60A13 HIS 72 H -0.43 0.55 -0.29 -0.55 8.41 7.69 2k60A13 HIS 72 HA -0.13 0.09 0.43 -0.75 4.63 4.26 2k60A13 HIS 72 HB2 -0.17 0.04 -0.00 -0.04 3.26 3.08 2k60A13 HIS 72 HB3 -0.16 -0.14 -0.09 -0.04 3.20 2.77 2k60A13 HIS 72 HD2 -0.18 -0.21 -0.11 -0.04 6.97 6.42 2k60A13 HIS 72 HE1 -0.24 0.04 -0.15 -0.04 7.75 7.35 2k60A13 LYS 73 H -0.09 0.50 -0.42 -0.55 8.42 7.85 2k60A13 LYS 73 HA -0.08 -0.13 0.49 -0.75 4.32 3.84 2k60A13 LYS 73 HB2 -0.09 -0.02 0.03 -0.04 1.87 1.74 2k60A13 LYS 73 HB3 -0.10 0.21 0.10 -0.04 1.79 1.95 2k60A13 LYS 73 HG2 -0.08 -0.21 -0.10 -0.04 1.46 1.03 2k60A13 LYS 73 HG3 -0.07 0.28 -0.11 -0.04 1.46 1.52 2k60A13 LYS 73 HD2 -0.08 0.02 -0.37 -0.04 1.69 1.22 2k60A13 LYS 73 HD3 -0.07 0.01 -0.15 -0.04 1.68 1.43 2k60A13 LYS 73 HE2 -0.03 -0.16 -0.08 -0.04 2.99 2.69 2k60A13 LYS 73 HE3 -0.02 0.04 -0.19 -0.04 2.99 2.78 2k60A13 LEU 74 H -0.05 0.41 -0.43 -0.55 8.37 7.76 2k60A13 LEU 74 HA 0.04 0.00 0.37 -0.75 4.35 4.00 2k60A13 LEU 74 HB2 0.00 0.51 0.10 -0.04 1.64 2.21 2k60A13 LEU 74 HB3 0.06 -0.07 -0.06 -0.04 1.64 1.54 2k60A13 LEU 74 HG 0.05 -0.08 0.04 -0.04 1.64 1.60 2k60A13 LEU 74 HD13 -0.02 -0.02 -0.07 -0.04 0.93 0.78 2k60A13 LEU 74 HD23 -0.00 -0.01 0.05 -0.04 0.89 0.89 2k60A13 MET 75 H -0.05 0.27 -0.93 -0.55 8.47 7.21 2k60A13 MET 75 HA -0.02 0.12 0.79 -0.75 4.52 4.65 2k60A13 MET 75 HB2 -0.06 0.13 0.06 -0.04 2.15 2.24 2k60A13 MET 75 HB3 -0.05 -0.14 -0.08 -0.04 2.03 1.73 2k60A13 MET 75 HG2 -0.02 -0.13 -0.06 -0.04 2.63 2.38 2k60A13 MET 75 HG3 0.04 0.10 -0.35 -0.04 2.56 2.32 2k60A13 MET 75 HE3 0.01 0.05 -0.10 -0.04 2.10 2.02 2k60A13 ASP 76 H -0.10 0.44 0.10 -0.55 8.40 8.30 2k60A13 ASP 76 HA -0.14 -0.10 0.68 -0.75 4.63 4.32 2k60A13 ASP 76 HB2 -0.06 -0.03 -0.15 -0.04 2.71 2.42 2k60A13 ASP 76 HB3 -0.08 0.13 0.05 -0.04 2.70 2.77 2k60A13 ASP 77 H -0.37 0.35 0.18 -0.55 8.40 8.02 2k60A13 ASP 77 HA -0.35 0.19 0.25 -0.75 4.63 3.97 2k60A13 ASP 77 HB2 -0.93 0.15 0.14 -0.04 2.71 2.03 2k60A13 ASP 77 HB3 -0.28 -0.16 0.18 -0.04 2.70 2.40 2k60A13 ASP 78 H -0.13 -0.06 -0.19 -0.55 8.40 7.47 2k60A13 ASP 78 HA -0.10 0.20 0.56 -0.75 4.63 4.54 2k60A13 ASP 78 HB2 -0.06 0.08 0.09 -0.04 2.71 2.77 2k60A13 ASP 78 HB3 -0.07 -0.08 0.06 -0.04 2.70 2.57 2k60A13 ALA 79 H -0.11 0.10 -0.53 -0.55 8.40 7.32 2k60A13 ALA 79 HA -0.08 -0.16 0.34 -0.75 4.34 3.69 2k60A13 ALA 79 HB3 -0.09 0.10 0.00 -0.04 1.41 1.39 2k60A13 ASN 80 H -0.05 -0.06 0.08 -0.55 8.53 7.95 2k60A13 ASN 80 HA -0.02 0.36 0.87 -0.75 4.76 5.22 2k60A13 ASN 80 HB2 -0.01 0.04 0.13 -0.04 2.88 3.01 2k60A13 ASN 80 HB3 -0.03 0.08 -0.14 -0.04 2.79 2.66 2k60A13 ASN 80 HD21 0.01 0.06 -0.03 -0.04 7.03 7.02 2k60A13 ASN 80 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 2k60A13 GLY 81 H -0.03 -0.02 0.04 -0.55 8.43 7.87 2k60A13 GLY 81 HA2 -0.02 0.02 0.30 -0.51 4.01 3.80 2k60A13 GLY 81 HA3 0.03 0.25 0.74 -0.51 4.01 4.52 2k60A13 ASP 82 H -0.00 0.09 -0.21 -0.55 8.40 7.73 2k60A13 ASP 82 HA 0.02 0.31 1.05 -0.75 4.63 5.26 2k60A13 ASP 82 HB2 0.07 0.03 -0.13 -0.04 2.71 2.64 2k60A13 ASP 82 HB3 0.07 0.04 -0.12 -0.04 2.70 2.65 2k60A13 VAL 83 H 0.01 1.03 0.36 -0.55 8.24 9.08 2k60A13 VAL 83 HA -0.04 -0.04 0.68 -0.75 4.13 3.98 2k60A13 VAL 83 HB -0.00 -0.10 0.28 -0.04 2.12 2.25 2k60A13 VAL 83 HG13 -0.02 0.05 -0.28 -0.04 0.97 0.68 2k60A13 VAL 83 HG23 -0.08 -0.01 0.01 -0.04 0.95 0.83 2k60A13 ASP 84 H -0.02 0.12 0.28 -0.55 8.40 8.24 2k60A13 ASP 84 HA 0.03 0.18 0.62 -0.75 4.63 4.71 2k60A13 ASP 84 HB2 -0.00 0.17 0.15 -0.04 2.71 2.98 2k60A13 ASP 84 HB3 -0.01 -0.27 0.13 -0.04 2.70 2.51 2k60A13 VAL 85 H 0.01 0.19 0.15 -0.55 8.24 8.04 2k60A13 VAL 85 HA 0.06 0.19 0.35 -0.75 4.13 3.97 2k60A13 VAL 85 HB -0.10 0.09 0.03 -0.04 2.12 2.09 2k60A13 VAL 85 HG13 -0.09 0.03 -0.02 -0.04 0.97 0.85 2k60A13 VAL 85 HG23 -0.03 0.00 0.03 -0.04 0.95 0.92 2k60A13 GLU 86 H 0.01 0.02 -0.14 -0.55 8.60 7.94 2k60A13 GLU 86 HA 0.02 0.21 0.65 -0.75 4.29 4.42 2k60A13 GLU 86 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2k60A13 GLU 86 HB3 0.01 0.09 0.06 -0.04 1.99 2.11 2k60A13 GLU 86 HG2 0.00 0.08 -0.02 -0.04 2.34 2.36 2k60A13 GLU 86 HG3 -0.00 -0.11 0.04 -0.04 2.34 2.22 2k60A13 GLU 87 H -0.00 -0.06 -0.21 -0.55 8.60 7.78 2k60A13 GLU 87 HA -0.06 0.11 0.43 -0.75 4.29 4.01 2k60A13 GLU 87 HB2 -0.06 0.04 0.26 -0.04 2.09 2.30 2k60A13 GLU 87 HB3 -0.18 -0.09 0.26 -0.04 1.99 1.94 2k60A13 GLU 87 HG2 -0.08 0.07 0.13 -0.04 2.34 2.42 2k60A13 GLU 87 HG3 -0.03 -0.04 0.13 -0.04 2.34 2.36 2k60A13 SER 88 H 0.03 0.44 -0.23 -0.55 8.46 8.16 2k60A13 SER 88 HA 0.04 0.23 0.53 -0.75 4.49 4.54 2k60A13 SER 88 HB2 0.08 -0.16 0.12 -0.04 3.95 3.94 2k60A13 SER 88 HB3 0.01 -0.04 -0.06 -0.04 3.93 3.79 2k60A13 ASP 89 H 0.13 0.30 -0.86 -0.55 8.40 7.42 2k60A13 ASP 89 HA 0.11 0.06 0.24 -0.75 4.63 4.28 2k60A13 ASP 89 HB2 0.07 0.09 0.23 -0.04 2.71 3.05 2k60A13 ASP 89 HB3 0.10 -0.09 0.17 -0.04 2.70 2.84 2k60A13 GLU 90 H 0.17 0.15 0.00 -0.55 8.60 8.38 2k60A13 GLU 90 HA 0.01 0.16 0.74 -0.75 4.29 4.44 2k60A13 GLU 90 HB2 -0.03 0.00 0.10 -0.04 2.09 2.12 2k60A13 GLU 90 HB3 -0.16 0.01 0.10 -0.04 1.99 1.91 2k60A13 GLU 90 HG2 -0.15 -0.00 -0.11 -0.04 2.34 2.03 2k60A13 GLU 90 HG3 -0.06 0.03 0.08 -0.04 2.34 2.34 2k60A13 PHE 91 H 0.37 0.04 -0.23 -0.55 8.34 7.96 2k60A13 PHE 91 HA 0.00 0.03 0.33 -0.75 4.62 4.22 2k60A13 PHE 91 HB2 0.00 -0.11 0.27 -0.04 3.15 3.27 2k60A13 PHE 91 HB3 -0.01 0.25 0.21 -0.04 3.06 3.48 2k60A13 PHE 91 HD2 0.00 0.08 0.10 -0.04 7.28 7.42 2k60A13 PHE 91 HE2 -0.00 -0.04 0.05 -0.04 7.38 7.35 2k60A13 PHE 91 HZ 0.00 -0.04 0.03 -0.04 7.32 7.28 2k60A13 LEU 92 H 0.17 0.55 0.06 -0.55 8.37 8.60 2k60A13 LEU 92 HA 0.03 0.05 0.07 -0.75 4.35 3.74 2k60A13 LEU 92 HB2 -0.07 -0.02 0.06 -0.04 1.64 1.57 2k60A13 LEU 92 HB3 -0.02 0.03 0.05 -0.04 1.64 1.66 2k60A13 LEU 92 HG -0.11 -0.02 -0.20 -0.04 1.64 1.27 2k60A13 LEU 92 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 2k60A13 LEU 92 HD23 -0.67 -0.03 -0.11 -0.04 0.89 0.05 2k60A13 ARG 93 H 0.05 0.24 -0.48 -0.55 8.46 7.72 2k60A13 ARG 93 HA -0.02 -0.11 -0.08 -0.75 4.34 3.37 2k60A13 ARG 93 HB2 -0.02 0.08 0.11 -0.04 1.90 2.04 2k60A13 ARG 93 HB3 -0.05 0.24 -0.19 -0.04 1.80 1.76 2k60A13 ARG 93 HG2 0.04 -0.17 0.13 -0.04 1.67 1.63 2k60A13 ARG 93 HG3 0.02 0.12 0.25 -0.04 1.67 2.03 2k60A13 ARG 93 HD2 -0.05 0.03 0.15 -0.04 3.22 3.30 2k60A13 ARG 93 HD3 -0.06 -0.11 0.19 -0.04 3.22 3.20 2k60A13 GLU 94 H -0.00 0.64 -0.04 -0.55 8.60 8.65 2k60A13 GLU 94 HA 0.04 -0.02 0.29 -0.75 4.29 3.84 2k60A13 GLU 94 HB2 -0.03 0.03 0.12 -0.04 2.09 2.17 2k60A13 GLU 94 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2k60A13 GLU 94 HG2 0.00 0.03 -0.13 -0.04 2.34 2.20 2k60A13 GLU 94 HG3 -0.03 0.10 0.06 -0.04 2.34 2.42 2k60A13 ASP 95 H 0.02 0.69 0.08 -0.55 8.40 8.64 2k60A13 ASP 95 HA 0.03 -0.05 0.13 -0.75 4.63 3.99 2k60A13 ASP 95 HB2 0.08 0.07 -0.18 -0.04 2.71 2.64 2k60A13 ASP 95 HB3 0.06 -0.02 -0.13 -0.04 2.70 2.56 2k60A13 LEU 96 H 0.03 0.38 -0.19 -0.55 8.37 8.05 2k60A13 LEU 96 HA 0.09 0.14 0.21 -0.75 4.35 4.04 2k60A13 LEU 96 HB2 0.07 0.04 0.31 -0.04 1.64 2.02 2k60A13 LEU 96 HB3 0.05 0.13 0.17 -0.04 1.64 1.95 2k60A13 LEU 96 HG 0.04 -0.04 -0.41 -0.04 1.64 1.18 2k60A13 LEU 96 HD13 0.01 0.02 -0.22 -0.04 0.93 0.70 2k60A13 LEU 96 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.68 2k60A13 ASN 97 H 0.02 0.35 -0.03 -0.55 8.53 8.32 2k60A13 ASN 97 HA -0.09 0.19 0.92 -0.75 4.76 5.03 2k60A13 ASN 97 HB2 -0.04 0.05 -0.06 -0.04 2.88 2.79 2k60A13 ASN 97 HB3 -0.11 -0.04 -0.13 -0.04 2.79 2.48 2k60A13 ASN 97 HD21 -0.23 0.08 0.22 -0.04 7.03 7.06 2k60A13 ASN 97 HD22 -0.13 -0.11 0.11 -0.04 7.74 7.57 2k60A13 TYR 98 H 0.09 0.32 0.05 -0.55 8.29 8.20 2k60A13 TYR 98 HA 0.03 0.07 0.37 -0.75 4.56 4.28 2k60A13 TYR 98 HB2 0.03 -0.07 0.16 -0.04 3.06 3.13 2k60A13 TYR 98 HB3 0.02 0.04 -0.03 -0.04 2.98 2.96 2k60A13 TYR 98 HD2 0.02 0.02 -0.16 -0.04 7.15 6.98 2k60A13 TYR 98 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.73 2k60A13 HIS 99 H -0.04 0.29 -0.85 -0.55 8.41 7.26 2k60A13 HIS 99 HA -0.01 0.02 0.53 -0.75 4.63 4.42 2k60A13 HIS 99 HB2 -0.06 0.14 -0.17 -0.04 3.26 3.14 2k60A13 HIS 99 HB3 -0.18 -0.03 0.12 -0.04 3.20 3.06 2k60A13 HIS 99 HD2 0.01 0.02 0.08 -0.04 6.97 7.04 2k60A13 HIS 99 HE1 -0.01 -0.04 -0.02 -0.04 7.75 7.64 2k60A13 ASP 100 H -0.05 0.45 0.17 -0.55 8.40 8.43 2k60A13 ASP 100 HA -0.09 0.12 0.76 -0.75 4.63 4.67 2k60A13 ASP 100 HB2 -0.27 0.05 -0.15 -0.04 2.71 2.29 2k60A13 ASP 100 HB3 -0.04 0.02 -0.01 -0.04 2.70 2.62 2k60A13 PRO 101 HA -0.01 0.19 0.55 -0.51 4.44 4.66 2k60A13 PRO 101 HB2 0.13 -0.08 0.10 -0.04 2.28 2.39 2k60A13 PRO 101 HB3 -0.02 0.06 -0.12 -0.04 2.02 1.91 2k60A13 PRO 101 HG2 0.22 -0.04 0.13 -0.04 2.03 2.30 2k60A13 PRO 101 HG3 0.14 0.13 0.06 -0.04 2.03 2.32 2k60A13 PRO 101 HD2 0.03 0.14 0.11 -0.04 3.68 3.92 2k60A13 PRO 101 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 2k60A13 THR 102 H 0.28 0.17 0.06 -0.55 8.28 8.24 2k60A13 THR 102 HA 0.13 0.05 0.38 -0.75 4.39 4.19 2k60A13 THR 102 HB 0.05 0.18 0.19 -0.04 4.32 4.70 2k60A13 THR 102 HG23 0.04 0.01 -0.06 -0.04 1.22 1.18 2k60A13 VAL 103 H 0.05 0.90 0.19 -0.55 8.24 8.83 2k60A13 VAL 103 HA 0.10 0.08 0.29 -0.75 4.13 3.85 2k60A13 VAL 103 HB -0.00 -0.03 0.15 -0.04 2.12 2.20 2k60A13 VAL 103 HG13 0.07 0.01 -0.07 -0.04 0.97 0.94 2k60A13 VAL 103 HG23 0.01 0.06 0.12 -0.04 0.95 1.10 2k60A13 LYS 104 H 0.06 0.17 -0.19 -0.55 8.42 7.90 2k60A13 LYS 104 HA 0.24 0.15 0.20 -0.75 4.32 4.16 2k60A13 LYS 104 HB2 0.01 -0.02 0.00 -0.04 1.87 1.83 2k60A13 LYS 104 HB3 -0.02 0.01 -0.17 -0.04 1.79 1.58 2k60A13 LYS 104 HG2 0.21 0.01 -0.06 -0.04 1.46 1.59 2k60A13 LYS 104 HG3 0.07 0.05 -0.08 -0.04 1.46 1.46 2k60A13 LYS 104 HD2 0.18 -0.02 -0.43 -0.04 1.69 1.38 2k60A13 LYS 104 HD3 0.05 -0.04 -0.16 -0.04 1.68 1.48 2k60A13 LYS 104 HE2 0.22 -0.15 0.10 -0.04 2.99 3.12 2k60A13 LYS 104 HE3 0.41 0.00 -0.12 -0.04 2.99 3.24 2k60A13 HIS 105 H 0.14 -0.04 -0.60 -0.55 8.41 7.36 2k60A13 HIS 105 HA 0.13 0.08 0.34 -0.75 4.63 4.42 2k60A13 HIS 105 HB2 0.06 -0.05 0.07 -0.04 3.26 3.30 2k60A13 HIS 105 HB3 0.07 0.06 0.03 -0.04 3.20 3.31 2k60A13 HIS 105 HD2 0.03 -0.33 0.07 -0.04 6.97 6.70 2k60A13 HIS 105 HE1 0.03 -0.04 -0.08 -0.04 7.75 7.61 2k60A13 SER 106 H 0.19 0.60 -0.01 -0.55 8.46 8.70 2k60A13 SER 106 HA 0.13 0.06 0.37 -0.75 4.49 4.30 2k60A13 SER 106 HB2 0.10 -0.02 0.01 -0.04 3.95 4.00 2k60A13 SER 106 HB3 0.07 0.23 0.18 -0.04 3.93 4.37 2k60A13 THR 107 H 0.17 0.45 -0.26 -0.55 8.28 8.09 2k60A13 THR 107 HA 0.09 0.05 0.57 -0.75 4.39 4.34 2k60A13 THR 107 HB 0.26 -0.04 0.03 -0.04 4.32 4.53 2k60A13 THR 107 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 2k60A13 PHE 108 H 0.25 0.43 -0.25 -0.55 8.34 8.22 2k60A13 PHE 108 HA -0.01 0.12 0.59 -0.75 4.62 4.56 2k60A13 PHE 108 HB2 0.01 0.02 0.07 -0.04 3.15 3.20 2k60A13 PHE 108 HB3 0.04 0.01 0.14 -0.04 3.06 3.21 2k60A13 PHE 108 HD2 -0.00 0.13 -0.02 -0.04 7.28 7.35 2k60A13 PHE 108 HE2 -0.06 0.03 -0.12 -0.04 7.38 7.19 2k60A13 PHE 108 HZ -0.08 -0.19 -0.09 -0.04 7.32 6.92 2k60A13 HIS 109 H 0.26 0.50 0.03 -0.55 8.41 8.65 2k60A13 HIS 109 HA -0.36 0.10 0.59 -0.75 4.63 4.21 2k60A13 HIS 109 HB2 0.14 0.09 -0.13 -0.04 3.26 3.32 2k60A13 HIS 109 HB3 0.03 0.12 -0.25 -0.04 3.20 3.05 2k60A13 HIS 109 HD2 -0.08 0.01 -0.03 -0.04 6.97 6.82 2k60A13 HIS 109 HE1 0.05 -0.06 -0.06 -0.04 7.75 7.63 2k60A13 GLY 110 H 0.14 0.33 -0.03 -0.55 8.43 8.32 2k60A13 GLY 110 HA2 0.05 0.41 0.39 -0.51 4.01 4.34 2k60A13 GLY 110 HA3 0.04 0.05 0.90 -0.51 4.01 4.49 2k60A13 GLU 111 H 0.03 0.18 0.05 -0.55 8.60 8.31 2k60A13 GLU 111 HA 0.00 0.14 0.51 -0.75 4.29 4.19 2k60A13 GLU 111 HB2 0.00 0.03 0.09 -0.04 2.09 2.17 2k60A13 GLU 111 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.97 2k60A13 GLU 111 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.20 2k60A13 GLU 111 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2k60A13 ASP 112 H -0.03 0.00 -0.14 -0.55 8.40 7.68 2k60A13 ASP 112 HA -0.12 0.17 0.69 -0.75 4.63 4.62 2k60A13 ASP 112 HB2 -0.32 0.05 0.01 -0.04 2.71 2.41 2k60A13 ASP 112 HB3 -0.99 0.07 -0.02 -0.04 2.70 1.72 2k60A13 LYS 113 H -0.09 0.03 0.13 -0.55 8.42 7.94 2k60A13 LYS 113 HA 0.18 0.37 0.83 -0.75 4.32 4.95 2k60A13 LYS 113 HB2 -0.13 -0.08 -0.00 -0.04 1.87 1.62 2k60A13 LYS 113 HB3 -0.27 -0.04 0.07 -0.04 1.79 1.51 2k60A13 LYS 113 HG2 -0.07 -0.03 -0.27 -0.04 1.46 1.05 2k60A13 LYS 113 HG3 -0.16 -0.02 -0.09 -0.04 1.46 1.15 2k60A13 LYS 113 HD2 0.02 -0.11 -0.17 -0.04 1.69 1.38 2k60A13 LYS 113 HD3 0.04 0.36 -0.77 -0.04 1.68 1.27 2k60A13 LYS 113 HE2 -0.03 0.23 -0.16 -0.04 2.99 2.99 2k60A13 LYS 113 HE3 -0.03 -0.11 -0.07 -0.04 2.99 2.74 2k60A13 LEU 114 H 0.03 -0.04 0.04 -0.55 8.37 7.85 2k60A13 LEU 114 HA 0.17 0.27 0.66 -0.75 4.35 4.70 2k60A13 LEU 114 HB2 0.22 0.00 0.01 -0.04 1.64 1.83 2k60A13 LEU 114 HB3 0.14 0.04 -0.06 -0.04 1.64 1.72 2k60A13 LEU 114 HG -0.03 -0.05 0.06 -0.04 1.64 1.58 2k60A13 LEU 114 HD13 0.04 0.01 -0.05 -0.04 0.93 0.88 2k60A13 LEU 114 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 2k60A13 ILE 115 H 0.12 0.38 0.32 -0.55 8.25 8.53 2k60A13 ILE 115 HA 0.13 0.25 0.83 -0.75 4.18 4.64 2k60A13 ILE 115 HB -0.13 -0.13 0.08 -0.04 1.89 1.67 2k60A13 ILE 115 HG12 0.06 0.03 0.02 -0.04 1.49 1.56 2k60A13 ILE 115 HG13 -0.15 -0.02 -0.06 -0.04 1.21 0.94 2k60A13 ILE 115 HG23 -0.61 0.03 -0.05 -0.04 0.93 0.26 2k60A13 ILE 115 HD13 0.11 0.02 -0.26 -0.04 0.88 0.71 2k60A13 SER 116 H -0.17 0.30 0.15 -0.55 8.46 8.18 2k60A13 SER 116 HA 0.00 0.30 1.06 -0.75 4.49 5.10 2k60A13 SER 116 HB2 0.19 -0.06 0.04 -0.04 3.95 4.08 2k60A13 SER 116 HB3 0.10 0.02 0.11 -0.04 3.93 4.12 2k60A13 VAL 117 H 0.02 0.53 0.26 -0.55 8.24 8.50 2k60A13 VAL 117 HA 0.06 0.14 0.16 -0.75 4.13 3.74 2k60A13 VAL 117 HB 0.02 0.03 -0.07 -0.04 2.12 2.07 2k60A13 VAL 117 HG13 -0.01 0.04 -0.00 -0.04 0.97 0.96 2k60A13 VAL 117 HG23 -0.13 0.02 -0.02 -0.04 0.95 0.78 2k60A13 GLU 118 H 0.16 0.13 -0.02 -0.55 8.60 8.32 2k60A13 GLU 118 HA 0.55 0.13 0.40 -0.75 4.29 4.61 2k60A13 GLU 118 HB2 0.35 0.07 0.06 -0.04 2.09 2.52 2k60A13 GLU 118 HB3 0.37 0.03 0.10 -0.04 1.99 2.44 2k60A13 GLU 118 HG2 0.17 -0.10 0.07 -0.04 2.34 2.43 2k60A13 GLU 118 HG3 0.16 0.07 -0.08 -0.04 2.34 2.44 2k60A13 ASP 119 H 0.19 0.06 -0.22 -0.55 8.40 7.88 2k60A13 ASP 119 HA 0.17 0.13 0.71 -0.75 4.63 4.89 2k60A13 ASP 119 HB2 0.24 -0.05 0.07 -0.04 2.71 2.92 2k60A13 ASP 119 HB3 0.21 0.13 0.05 -0.04 2.70 3.04 2k60A13 LEU 120 H 0.08 0.32 -0.27 -0.55 8.37 7.96 2k60A13 LEU 120 HA 0.07 0.16 0.72 -0.75 4.35 4.54 2k60A13 LEU 120 HB2 -0.33 0.01 0.12 -0.04 1.64 1.39 2k60A13 LEU 120 HB3 -0.36 0.06 -0.03 -0.04 1.64 1.27 2k60A13 LEU 120 HG -0.88 0.02 0.05 -0.04 1.64 0.79 2k60A13 LEU 120 HD13 -1.12 -0.04 -0.18 -0.04 0.93 -0.45 2k60A13 LEU 120 HD23 -0.66 0.03 0.03 -0.04 0.89 0.24 2k60A13 TRP 121 H 0.38 0.52 -0.13 -0.55 7.97 8.19 2k60A13 TRP 121 HA 0.53 0.02 0.43 -0.75 4.62 4.85 2k60A13 TRP 121 HB2 0.19 0.03 0.17 -0.04 3.23 3.58 2k60A13 TRP 121 HB3 0.16 0.28 0.27 -0.04 3.23 3.91 2k60A13 TRP 121 HD1 0.51 0.01 0.04 -0.04 7.22 7.75 2k60A13 TRP 121 HE1 0.15 -0.00 -0.02 -0.04 10.20 10.29 2k60A13 TRP 121 HE3 0.24 -0.03 0.04 -0.04 7.59 7.80 2k60A13 TRP 121 HZ2 0.10 -0.01 -0.00 -0.04 7.44 7.49 2k60A13 TRP 121 HZ3 0.16 -0.01 -0.00 -0.04 7.13 7.24 2k60A13 TRP 121 HH2 0.05 -0.00 -0.00 -0.04 7.19 7.19 2k60A13 LYS 122 H 0.24 0.45 -0.08 -0.55 8.42 8.47 2k60A13 LYS 122 HA -0.13 -0.00 0.36 -0.75 4.32 3.79 2k60A13 LYS 122 HB2 0.06 0.05 0.19 -0.04 1.87 2.13 2k60A13 LYS 122 HB3 -0.04 0.03 -0.04 -0.04 1.79 1.71 2k60A13 LYS 122 HG2 -0.05 -0.03 0.01 -0.04 1.46 1.35 2k60A13 LYS 122 HG3 -0.15 -0.01 0.03 -0.04 1.46 1.29 2k60A13 LYS 122 HD2 -0.23 -0.06 0.02 -0.04 1.69 1.37 2k60A13 LYS 122 HD3 0.07 0.28 0.03 -0.04 1.68 2.01 2k60A13 LYS 122 HE2 -0.15 0.00 -0.03 -0.04 2.99 2.77 2k60A13 LYS 122 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.79 2k60A13 ALA 123 H 0.18 0.54 -0.21 -0.55 8.40 8.36 2k60A13 ALA 123 HA 0.04 0.02 0.39 -0.75 4.34 4.04 2k60A13 ALA 123 HB3 0.19 0.03 0.17 -0.04 1.41 1.76 2k60A13 TRP 124 H 0.34 0.82 0.01 -0.55 7.97 8.59 2k60A13 TRP 124 HA -0.00 0.04 0.35 -0.75 4.62 4.25 2k60A13 TRP 124 HB2 0.07 0.18 0.17 -0.04 3.23 3.61 2k60A13 TRP 124 HB3 0.11 0.11 0.22 -0.04 3.23 3.62 2k60A13 TRP 124 HD1 0.09 -0.07 -0.04 -0.04 7.22 7.16 2k60A13 TRP 124 HE1 0.25 0.49 -0.03 -0.04 10.20 10.87 2k60A13 TRP 124 HE3 0.30 0.05 0.11 -0.04 7.59 8.01 2k60A13 TRP 124 HZ2 0.37 -0.08 0.03 -0.04 7.44 7.72 2k60A13 TRP 124 HZ3 0.14 -0.09 -0.00 -0.04 7.13 7.13 2k60A13 TRP 124 HH2 0.15 -0.09 0.01 -0.04 7.19 7.22 2k60A13 LYS 125 H -0.10 0.57 -0.19 -0.55 8.42 8.15 2k60A13 LYS 125 HA -1.00 -0.04 0.34 -0.75 4.32 2.87 2k60A13 LYS 125 HB2 -0.34 0.15 0.11 -0.04 1.87 1.75 2k60A13 LYS 125 HB3 -0.51 -0.08 0.07 -0.04 1.79 1.24 2k60A13 LYS 125 HG2 -1.63 -0.08 0.03 -0.04 1.46 -0.27 2k60A13 LYS 125 HG3 -0.40 0.29 0.10 -0.04 1.46 1.41 2k60A13 LYS 125 HD2 -0.47 -0.04 -0.00 -0.04 1.69 1.15 2k60A13 LYS 125 HD3 -0.30 -0.10 -0.02 -0.04 1.68 1.21 2k60A13 LYS 125 HE2 -0.56 0.01 -0.24 -0.04 2.99 2.15 2k60A13 LYS 125 HE3 -0.37 0.07 -0.02 -0.04 2.99 2.63 2k60A13 SER 126 H -0.12 0.40 -0.54 -0.55 8.46 7.66 2k60A13 SER 126 HA -0.12 0.05 0.66 -0.75 4.49 4.33 2k60A13 SER 126 HB2 -0.10 -0.06 0.06 -0.04 3.95 3.81 2k60A13 SER 126 HB3 -0.07 0.12 0.13 -0.04 3.93 4.07 2k60A13 SER 127 H -0.11 0.28 -0.26 -0.55 8.46 7.82 2k60A13 SER 127 HA -0.15 0.19 0.94 -0.75 4.49 4.72 2k60A13 SER 127 HB2 -0.01 0.02 0.09 -0.04 3.95 4.01 2k60A13 SER 127 HB3 -0.13 -0.07 0.14 -0.04 3.93 3.83 2k60A13 GLU 128 H -0.35 0.27 0.18 -0.55 8.60 8.15 2k60A13 GLU 128 HA -0.55 0.09 0.31 -0.75 4.29 3.38 2k60A13 GLU 128 HB2 -1.02 0.09 0.12 -0.04 2.09 1.24 2k60A13 GLU 128 HB3 -1.09 -0.06 0.06 -0.04 1.99 0.86 2k60A13 GLU 128 HG2 -0.28 0.05 0.14 -0.04 2.34 2.20 2k60A13 GLU 128 HG3 -0.20 0.02 0.05 -0.04 2.34 2.18 2k60A13 VAL 129 H -0.56 0.18 -0.19 -0.55 8.24 7.12 2k60A13 VAL 129 HA -0.35 -0.03 0.32 -0.75 4.13 3.31 2k60A13 VAL 129 HB 0.00 0.06 -0.04 -0.04 2.12 2.10 2k60A13 VAL 129 HG13 0.21 0.04 -0.00 -0.04 0.97 1.17 2k60A13 VAL 129 HG23 0.39 -0.01 -0.19 -0.04 0.95 1.09 2k60A13 TYR 130 H -0.11 0.44 -0.24 -0.55 8.29 7.84 2k60A13 TYR 130 HA -0.05 -0.05 0.22 -0.75 4.56 3.92 2k60A13 TYR 130 HB2 -1.17 -0.01 -0.18 -0.04 3.06 1.66 2k60A13 TYR 130 HB3 -0.47 0.26 0.09 -0.04 2.98 2.82 2k60A13 TYR 130 HD2 -0.46 0.12 -0.10 -0.04 7.15 6.68 2k60A13 TYR 130 HE2 -0.10 -0.04 -0.02 -0.04 6.85 6.64 2k60A13 ASN 131 H -0.29 0.32 -0.40 -0.55 8.53 7.60 2k60A13 ASN 131 HA -0.23 0.09 0.56 -0.75 4.76 4.43 2k60A13 ASN 131 HB2 -0.18 0.09 0.03 -0.04 2.88 2.78 2k60A13 ASN 131 HB3 -0.29 0.06 0.07 -0.04 2.79 2.59 2k60A13 ASN 131 HD21 -0.12 0.03 -0.02 -0.04 7.03 6.87 2k60A13 ASN 131 HD22 -0.05 -0.06 -0.00 -0.04 7.74 7.58 2k60A13 TRP 132 H -0.19 0.39 -0.17 -0.55 7.97 7.45 2k60A13 TRP 132 HA -0.12 -0.09 0.44 -0.75 4.62 4.10 2k60A13 TRP 132 HB2 -0.13 0.21 0.14 -0.04 3.23 3.41 2k60A13 TRP 132 HB3 -0.14 -0.12 -0.05 -0.04 3.23 2.88 2k60A13 TRP 132 HD1 -0.15 -0.06 -0.02 -0.04 7.22 6.95 2k60A13 TRP 132 HE1 -0.22 -0.01 -0.04 -0.04 10.20 9.89 2k60A13 TRP 132 HE3 -0.32 0.01 -0.07 -0.04 7.59 7.17 2k60A13 TRP 132 HZ2 -0.49 0.02 -0.05 -0.04 7.44 6.89 2k60A13 TRP 132 HZ3 -0.58 -0.01 -0.06 -0.04 7.13 6.44 2k60A13 TRP 132 HH2 -0.69 0.03 -0.04 -0.04 7.19 6.46 2k60A13 THR 133 H 0.12 0.08 0.25 -0.55 8.28 8.18 2k60A13 THR 133 HA -0.02 0.24 0.68 -0.75 4.39 4.54 2k60A13 THR 133 HB 0.00 0.21 0.18 -0.04 4.32 4.67 2k60A13 THR 133 HG23 0.00 -0.06 0.06 -0.04 1.22 1.18 2k60A13 VAL 134 H -0.01 0.20 0.21 -0.55 8.24 8.09 2k60A13 VAL 134 HA -0.00 0.47 0.52 -0.75 4.13 4.37 2k60A13 VAL 134 HB -0.01 -0.07 0.15 -0.04 2.12 2.15 2k60A13 VAL 134 HG13 0.08 0.02 0.06 -0.04 0.97 1.09 2k60A13 VAL 134 HG23 0.06 0.06 0.04 -0.04 0.95 1.07 2k60A13 ASP 135 H -0.06 0.11 -0.07 -0.55 8.40 7.82 2k60A13 ASP 135 HA -0.20 0.10 0.34 -0.75 4.63 4.11 2k60A13 ASP 135 HB2 -0.06 -0.03 0.07 -0.04 2.71 2.66 2k60A13 ASP 135 HB3 -0.09 0.06 0.02 -0.04 2.70 2.66 2k60A13 GLU 136 H -0.08 0.07 -0.39 -0.55 8.60 7.65 2k60A13 GLU 136 HA -0.21 0.10 0.37 -0.75 4.29 3.79 2k60A13 GLU 136 HB2 -0.11 0.09 0.08 -0.04 2.09 2.10 2k60A13 GLU 136 HB3 -0.85 0.08 0.01 -0.04 1.99 1.19 2k60A13 GLU 136 HG2 -0.03 -0.12 0.05 -0.04 2.34 2.20 2k60A13 GLU 136 HG3 0.11 0.06 0.07 -0.04 2.34 2.53 2k60A13 VAL 137 H -0.07 0.58 -0.17 -0.55 8.24 8.03 2k60A13 VAL 137 HA -0.01 0.06 0.35 -0.75 4.13 3.77 2k60A13 VAL 137 HB 0.06 0.04 -0.12 -0.04 2.12 2.06 2k60A13 VAL 137 HG13 0.03 -0.02 -0.33 -0.04 0.97 0.61 2k60A13 VAL 137 HG23 0.12 -0.01 -0.15 -0.04 0.95 0.87 2k60A13 VAL 138 H -0.06 0.57 -0.28 -0.55 8.24 7.92 2k60A13 VAL 138 HA 0.03 -0.00 0.41 -0.75 4.13 3.81 2k60A13 VAL 138 HB -0.19 0.10 0.18 -0.04 2.12 2.17 2k60A13 VAL 138 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.65 2k60A13 VAL 138 HG23 -0.21 0.01 -0.00 -0.04 0.95 0.71 2k60A13 GLN 139 H -0.09 0.58 -0.11 -0.55 8.47 8.30 2k60A13 GLN 139 HA -0.14 0.02 0.31 -0.75 4.36 3.79 2k60A13 GLN 139 HB2 -0.04 -0.02 0.07 -0.04 2.15 2.12 2k60A13 GLN 139 HB3 -0.08 -0.00 0.10 -0.04 2.02 2.00 2k60A13 GLN 139 HG2 -0.09 0.10 0.22 -0.04 2.40 2.59 2k60A13 GLN 139 HG3 0.08 0.06 -0.07 -0.04 2.39 2.41 2k60A13 GLN 139 HE21 -0.08 0.01 -0.11 -0.04 6.97 6.76 2k60A13 GLN 139 HE22 -0.04 -0.01 -0.04 -0.04 7.69 7.55 2k60A13 TRP 140 H 0.11 0.42 -0.40 -0.55 7.97 7.54 2k60A13 TRP 140 HA -0.07 0.05 0.37 -0.75 4.62 4.22 2k60A13 TRP 140 HB2 -0.43 0.24 0.11 -0.04 3.23 3.12 2k60A13 TRP 140 HB3 -0.16 0.03 0.08 -0.04 3.23 3.13 2k60A13 TRP 140 HD1 -0.09 0.00 -0.14 -0.04 7.22 6.96 2k60A13 TRP 140 HE1 -0.20 0.01 -0.05 -0.04 10.20 9.92 2k60A13 TRP 140 HE3 -0.31 -0.02 -0.08 -0.04 7.59 7.13 2k60A13 TRP 140 HZ2 0.01 -0.00 -0.03 -0.04 7.44 7.38 2k60A13 TRP 140 HZ3 -0.07 -0.01 -0.04 -0.04 7.13 6.97 2k60A13 TRP 140 HH2 0.15 0.01 -0.03 -0.04 7.19 7.28 2k60A13 LEU 141 H 0.13 0.82 -0.03 -0.55 8.37 8.74 2k60A13 LEU 141 HA 0.07 0.02 0.32 -0.75 4.35 4.01 2k60A13 LEU 141 HB2 0.09 -0.05 0.07 -0.04 1.64 1.71 2k60A13 LEU 141 HB3 0.12 0.17 0.12 -0.04 1.64 2.00 2k60A13 LEU 141 HG 0.05 0.15 0.08 -0.04 1.64 1.88 2k60A13 LEU 141 HD13 0.13 -0.06 -0.14 -0.04 0.93 0.81 2k60A13 LEU 141 HD23 0.15 -0.03 -0.08 -0.04 0.89 0.90 2k60A13 ILE 142 H -0.06 0.55 -0.25 -0.55 8.25 7.95 2k60A13 ILE 142 HA -0.05 -0.07 0.60 -0.75 4.18 3.91 2k60A13 ILE 142 HB -0.18 -0.03 -0.03 -0.04 1.89 1.61 2k60A13 ILE 142 HG12 -0.20 0.23 0.19 -0.04 1.49 1.68 2k60A13 ILE 142 HG13 -0.18 0.08 0.04 -0.04 1.21 1.10 2k60A13 ILE 142 HG23 -0.37 0.07 0.01 -0.04 0.93 0.59 2k60A13 ILE 142 HD13 -0.46 -0.04 -0.06 -0.04 0.88 0.28 2k60A13 THR 143 H -0.14 0.60 -0.09 -0.55 8.28 8.10 2k60A13 THR 143 HA -0.20 0.03 0.23 -0.75 4.39 3.69 2k60A13 THR 143 HB -0.17 0.04 0.16 -0.04 4.32 4.30 2k60A13 THR 143 HG23 -0.42 0.00 -0.01 -0.04 1.22 0.76 2k60A13 TYR 144 H -0.14 0.24 -0.46 -0.55 8.29 7.38 2k60A13 TYR 144 HA -0.28 0.18 0.84 -0.75 4.56 4.55 2k60A13 TYR 144 HB2 -0.54 0.29 0.11 -0.04 3.06 2.87 2k60A13 TYR 144 HB3 -0.25 -0.04 -0.07 -0.04 2.98 2.58 2k60A13 TYR 144 HD2 -0.91 0.02 -0.02 -0.04 7.15 6.20 2k60A13 TYR 144 HE2 -0.77 -0.02 -0.03 -0.04 6.85 5.99 2k60A13 VAL 145 H -0.01 0.32 0.14 -0.55 8.24 8.14 2k60A13 VAL 145 HA 0.00 0.13 0.59 -0.75 4.13 4.10 2k60A13 VAL 145 HB 0.04 0.04 0.14 -0.04 2.12 2.30 2k60A13 VAL 145 HG13 0.05 -0.03 -0.12 -0.04 0.97 0.83 2k60A13 VAL 145 HG23 0.05 -0.01 0.05 -0.04 0.95 0.99 2k60A13 GLU 146 H -0.05 0.27 -0.06 -0.55 8.60 8.22 2k60A13 GLU 146 HA -0.05 0.23 0.34 -0.75 4.29 4.06 2k60A13 GLU 146 HB2 -0.04 0.10 0.11 -0.04 2.09 2.21 2k60A13 GLU 146 HB3 -0.05 -0.11 0.12 -0.04 1.99 1.91 2k60A13 GLU 146 HG2 -0.13 0.17 -0.30 -0.04 2.34 2.04 2k60A13 GLU 146 HG3 -0.10 0.13 -0.69 -0.04 2.34 1.64 2k60A13 LEU 147 H 0.02 0.20 -0.15 -0.55 8.37 7.90 2k60A13 LEU 147 HA 0.06 0.26 0.83 -0.75 4.35 4.74 2k60A13 LEU 147 HB2 0.08 0.07 -0.09 -0.04 1.64 1.66 2k60A13 LEU 147 HB3 0.13 -0.15 0.06 -0.04 1.64 1.64 2k60A13 LEU 147 HG 0.22 -0.03 -0.05 -0.04 1.64 1.74 2k60A13 LEU 147 HD13 0.06 -0.02 0.00 -0.04 0.93 0.93 2k60A13 LEU 147 HD23 0.09 0.04 -0.09 -0.04 0.89 0.89 2k60A13 PRO 148 HA 0.40 0.11 0.52 -0.51 4.44 4.96 2k60A13 PRO 148 HB2 0.11 0.01 0.15 -0.04 2.28 2.51 2k60A13 PRO 148 HB3 0.20 0.04 0.11 -0.04 2.02 2.33 2k60A13 PRO 148 HG2 0.05 0.04 0.06 -0.04 2.03 2.13 2k60A13 PRO 148 HG3 0.06 0.09 -0.04 -0.04 2.03 2.10 2k60A13 PRO 148 HD2 0.05 0.08 0.16 -0.04 3.68 3.92 2k60A13 PRO 148 HD3 0.05 0.53 0.22 -0.04 3.65 4.41 2k60A13 GLN 149 H 0.16 0.27 -0.69 -0.55 8.47 7.67 2k60A13 GLN 149 HA -0.01 0.19 0.60 -0.75 4.36 4.39 2k60A13 GLN 149 HB2 0.00 0.04 0.22 -0.04 2.15 2.37 2k60A13 GLN 149 HB3 0.03 0.13 0.07 -0.04 2.02 2.21 2k60A13 GLN 149 HG2 0.11 -0.11 -0.18 -0.04 2.40 2.18 2k60A13 GLN 149 HG3 0.09 0.00 -0.03 -0.04 2.39 2.41 2k60A13 GLN 149 HE21 0.47 -0.02 -0.11 -0.04 6.97 7.28 2k60A13 GLN 149 HE22 0.21 0.04 -0.08 -0.04 7.69 7.82 2k60A13 TYR 150 H 0.37 0.19 -0.49 -0.55 8.29 7.81 2k60A13 TYR 150 HA 0.14 0.05 0.16 -0.75 4.56 4.16 2k60A13 TYR 150 HB2 0.11 -0.01 0.02 -0.04 3.06 3.14 2k60A13 TYR 150 HB3 0.08 0.14 0.09 -0.04 2.98 3.24 2k60A13 TYR 150 HD2 0.07 -0.05 -0.11 -0.04 7.15 7.02 2k60A13 TYR 150 HE2 0.06 0.03 -0.01 -0.04 6.85 6.89 2k60A13 GLU 151 H -0.86 0.19 -0.34 -0.55 8.60 7.04 2k60A13 GLU 151 HA 0.04 0.06 0.23 -0.75 4.29 3.87 2k60A13 GLU 151 HB2 -0.68 0.04 0.08 -0.04 2.09 1.49 2k60A13 GLU 151 HB3 -0.28 -0.05 0.10 -0.04 1.99 1.72 2k60A13 GLU 151 HG2 -0.14 0.03 -0.01 -0.04 2.34 2.18 2k60A13 GLU 151 HG3 -0.18 0.02 -0.12 -0.04 2.34 2.03 2k60A13 GLU 152 H -0.16 0.14 -0.16 -0.55 8.60 7.89 2k60A13 GLU 152 HA -0.15 0.08 0.28 -0.75 4.29 3.75 2k60A13 GLU 152 HB2 -0.06 0.10 0.15 -0.04 2.09 2.23 2k60A13 GLU 152 HB3 -0.05 -0.00 -0.03 -0.04 1.99 1.87 2k60A13 GLU 152 HG2 -0.06 0.05 0.04 -0.04 2.34 2.32 2k60A13 GLU 152 HG3 -0.08 0.02 0.02 -0.04 2.34 2.25 2k60A13 THR 153 H 0.01 0.59 -0.08 -0.55 8.28 8.26 2k60A13 THR 153 HA 0.03 0.05 0.15 -0.75 4.39 3.86 2k60A13 THR 153 HB 0.08 -0.02 -0.03 -0.04 4.32 4.31 2k60A13 THR 153 HG23 0.16 0.07 -0.16 -0.04 1.22 1.25 2k60A13 PHE 154 H 0.19 0.74 -0.13 -0.55 8.34 8.59 2k60A13 PHE 154 HA 0.05 -0.09 0.55 -0.75 4.62 4.38 2k60A13 PHE 154 HB2 0.07 -0.11 0.13 -0.04 3.15 3.20 2k60A13 PHE 154 HB3 0.10 0.08 0.13 -0.04 3.06 3.33 2k60A13 PHE 154 HD2 0.06 0.04 -0.23 -0.04 7.28 7.11 2k60A13 PHE 154 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.27 2k60A13 PHE 154 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.27 2k60A13 ARG 155 H -0.50 0.51 -0.14 -0.55 8.46 7.78 2k60A13 ARG 155 HA -0.37 0.03 0.47 -0.75 4.34 3.71 2k60A13 ARG 155 HB2 -0.29 -0.06 0.09 -0.04 1.90 1.59 2k60A13 ARG 155 HB3 -0.72 0.01 0.13 -0.04 1.80 1.18 2k60A13 ARG 155 HG2 -0.22 0.34 0.24 -0.04 1.67 1.99 2k60A13 ARG 155 HG3 -0.16 -0.05 -0.12 -0.04 1.67 1.29 2k60A13 ARG 155 HD2 -0.28 0.04 -0.42 -0.04 3.22 2.53 2k60A13 ARG 155 HD3 -0.15 -0.09 -0.09 -0.04 3.22 2.85 2k60A13 LYS 156 H -0.10 0.38 -0.25 -0.55 8.42 7.89 2k60A13 LYS 156 HA -0.04 0.04 0.52 -0.75 4.32 4.09 2k60A13 LYS 156 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.92 2k60A13 LYS 156 HB3 -0.00 0.01 -0.06 -0.04 1.79 1.69 2k60A13 LYS 156 HG2 -0.06 0.28 -0.00 -0.04 1.46 1.64 2k60A13 LYS 156 HG3 -0.02 -0.13 -0.16 -0.04 1.46 1.10 2k60A13 LYS 156 HD2 -0.05 0.04 -0.07 -0.04 1.69 1.57 2k60A13 LYS 156 HD3 -0.05 -0.09 -0.03 -0.04 1.68 1.47 2k60A13 LYS 156 HE2 -0.02 0.04 -0.00 -0.04 2.99 2.96 2k60A13 LYS 156 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 2k60A13 LEU 157 H 0.03 0.56 0.07 -0.55 8.37 8.49 2k60A13 LEU 157 HA 0.05 0.21 0.92 -0.75 4.35 4.77 2k60A13 LEU 157 HB2 0.07 -0.01 0.00 -0.04 1.64 1.66 2k60A13 LEU 157 HB3 0.05 0.01 -0.12 -0.04 1.64 1.53 2k60A13 LEU 157 HG 0.07 0.25 0.10 -0.04 1.64 2.01 2k60A13 LEU 157 HD13 0.11 -0.06 -0.40 -0.04 0.93 0.53 2k60A13 LEU 157 HD23 0.06 -0.04 -0.04 -0.04 0.89 0.83 2k60A13 GLN 158 H 0.09 0.28 0.06 -0.55 8.47 8.36 2k60A13 GLN 158 HA 0.20 -0.08 0.53 -0.75 4.36 4.26 2k60A13 GLN 158 HB2 0.12 0.15 0.34 -0.04 2.15 2.71 2k60A13 GLN 158 HB3 0.12 -0.12 0.08 -0.04 2.02 2.06 2k60A13 GLN 158 HG2 0.17 0.09 0.07 -0.04 2.40 2.69 2k60A13 GLN 158 HG3 0.09 0.06 -0.19 -0.04 2.39 2.30 2k60A13 GLN 158 HE21 0.08 0.08 -0.03 -0.04 6.97 7.05 2k60A13 GLN 158 HE22 0.07 -0.06 0.00 -0.04 7.69 7.66 2k60A13 LEU 159 H 0.16 0.04 0.11 -0.55 8.37 8.13 2k60A13 LEU 159 HA 0.09 0.29 0.94 -0.75 4.35 4.91 2k60A13 LEU 159 HB2 0.09 -0.02 -0.02 -0.04 1.64 1.65 2k60A13 LEU 159 HB3 0.11 0.09 -0.11 -0.04 1.64 1.68 2k60A13 LEU 159 HG 0.11 -0.03 -0.14 -0.04 1.64 1.54 2k60A13 LEU 159 HD13 0.11 0.01 -0.17 -0.04 0.93 0.85 2k60A13 LEU 159 HD23 0.18 -0.01 -0.15 -0.04 0.89 0.87 2k60A13 SER 160 H 0.00 0.13 0.16 -0.55 8.46 8.21 2k60A13 SER 160 HA 0.01 0.15 0.24 -0.75 4.49 4.13 2k60A13 SER 160 HB2 -0.14 0.23 0.21 -0.04 3.95 4.21 2k60A13 SER 160 HB3 -0.10 0.10 -0.31 -0.04 3.93 3.58 2k60A13 GLY 161 H -0.05 0.60 0.19 -0.55 8.43 8.62 2k60A13 GLY 161 HA2 0.27 0.05 0.34 -0.51 4.01 4.16 2k60A13 GLY 161 HA3 0.12 0.28 0.40 -0.51 4.01 4.30 2k60A13 HIS 162 H -0.20 0.07 -0.27 -0.55 8.41 7.46 2k60A13 HIS 162 HA 0.79 0.24 0.87 -0.75 4.63 5.77 2k60A13 HIS 162 HB2 0.38 -0.01 0.05 -0.04 3.26 3.63 2k60A13 HIS 162 HB3 0.49 0.06 0.03 -0.04 3.20 3.74 2k60A13 HIS 162 HD2 0.13 0.03 -0.20 -0.04 6.97 6.88 2k60A13 HIS 162 HE1 0.04 0.02 -0.01 -0.04 7.75 7.75 2k60A13 ALA 163 H 0.03 -0.00 -0.22 -0.55 8.40 7.66 2k60A13 ALA 163 HA 0.19 0.15 0.44 -0.75 4.34 4.37 2k60A13 ALA 163 HB3 0.12 0.03 0.10 -0.04 1.41 1.61 2k60A13 MET 164 H 0.15 0.47 -0.21 -0.55 8.47 8.33 2k60A13 MET 164 HA 0.09 -0.02 0.29 -0.75 4.52 4.13 2k60A13 MET 164 HB2 0.22 0.21 0.01 -0.04 2.15 2.55 2k60A13 MET 164 HB3 0.13 0.02 -0.08 -0.04 2.03 2.06 2k60A13 MET 164 HG2 0.18 0.09 -0.11 -0.04 2.63 2.74 2k60A13 MET 164 HG3 0.27 0.01 -0.08 -0.04 2.56 2.72 2k60A13 MET 164 HE3 0.32 -0.01 -0.10 -0.04 2.10 2.27 2k60A13 PRO 165 HA -0.17 0.08 0.45 -0.51 4.44 4.29 2k60A13 PRO 165 HB2 -0.46 -0.03 -0.12 -0.04 2.28 1.63 2k60A13 PRO 165 HB3 -0.58 0.03 0.01 -0.04 2.02 1.44 2k60A13 PRO 165 HG2 -0.26 0.10 0.07 -0.04 2.03 1.89 2k60A13 PRO 165 HG3 -1.30 0.05 0.04 -0.04 2.03 0.78 2k60A13 PRO 165 HD2 0.15 -0.01 -0.56 -0.04 3.68 3.22 2k60A13 PRO 165 HD3 -0.01 0.21 0.02 -0.04 3.65 3.83 2k60A13 ARG 166 H -0.01 0.48 -0.24 -0.55 8.46 8.14 2k60A13 ARG 166 HA -0.07 -0.02 0.25 -0.75 4.34 3.75 2k60A13 ARG 166 HB2 0.02 -0.07 0.03 -0.04 1.90 1.84 2k60A13 ARG 166 HB3 0.07 0.15 0.09 -0.04 1.80 2.07 2k60A13 ARG 166 HG2 0.13 -0.08 -0.08 -0.04 1.67 1.60 2k60A13 ARG 166 HG3 0.07 0.15 -0.07 -0.04 1.67 1.79 2k60A13 ARG 166 HD2 0.06 0.03 -0.18 -0.04 3.22 3.09 2k60A13 ARG 166 HD3 0.03 -0.00 -0.34 -0.04 3.22 2.87 2k60A13 LEU 167 H 0.01 0.61 -0.42 -0.55 8.37 8.02 2k60A13 LEU 167 HA -0.01 0.16 0.69 -0.75 4.35 4.43 2k60A13 LEU 167 HB2 -0.02 -0.12 -0.02 -0.04 1.64 1.44 2k60A13 LEU 167 HB3 0.03 -0.02 -0.09 -0.04 1.64 1.52 2k60A13 LEU 167 HG 0.04 0.31 0.03 -0.04 1.64 1.97 2k60A13 LEU 167 HD13 0.01 -0.02 -0.27 -0.04 0.93 0.60 2k60A13 LEU 167 HD23 0.07 -0.06 -0.20 -0.04 0.89 0.65 2k60A13 ALA 168 H -0.05 0.31 -0.37 -0.55 8.40 7.74 2k60A13 ALA 168 HA -0.04 -0.01 0.16 -0.75 4.34 3.70 2k60A13 ALA 168 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 2k60A13 VAL 169 H -0.06 0.25 -0.74 -0.55 8.24 7.13 2k60A13 VAL 169 HA -0.05 0.12 1.00 -0.75 4.13 4.46 2k60A13 VAL 169 HB -0.10 -0.02 -0.15 -0.04 2.12 1.81 2k60A13 VAL 169 HG13 -0.10 0.04 0.01 -0.04 0.97 0.88 2k60A13 VAL 169 HG23 -0.06 -0.03 -0.18 -0.04 0.95 0.65 2k60A13 THR 170 H -0.03 0.15 0.01 -0.55 8.28 7.87 2k60A13 THR 170 HA -0.01 -0.06 0.40 -0.75 4.39 3.97 2k60A13 THR 170 HB 0.00 -0.12 0.05 -0.04 4.32 4.21 2k60A13 THR 170 HG23 -0.01 0.01 -0.02 -0.04 1.22 1.16 2k60A13 ASN 171 H 0.01 0.12 0.13 -0.55 8.53 8.24 2k60A13 ASN 171 HA -0.06 0.17 0.25 -0.75 4.76 4.37 2k60A13 ASN 171 HB2 0.31 0.01 0.04 -0.04 2.88 3.19 2k60A13 ASN 171 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 2k60A13 ASN 171 HD21 0.16 0.05 -0.07 -0.04 7.03 7.12 2k60A13 ASN 171 HD22 0.06 -0.01 -0.00 -0.04 7.74 7.74 2k60A13 THR 172 H 0.03 -0.02 -0.28 -0.55 8.28 7.46 2k60A13 THR 172 HA 0.04 0.06 0.31 -0.75 4.39 4.05 2k60A13 THR 172 HB 0.01 0.05 -0.02 -0.04 4.32 4.32 2k60A13 THR 172 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 2k60A13 THR 173 H 0.01 0.38 -0.29 -0.55 8.28 7.83 2k60A13 THR 173 HA 0.01 -0.01 0.31 -0.75 4.39 3.95 2k60A13 THR 173 HB -0.01 0.13 0.12 -0.04 4.32 4.53 2k60A13 THR 173 HG23 -0.01 -0.04 0.05 -0.04 1.22 1.18 2k60A13 MET 174 H 0.02 0.17 -0.24 -0.55 8.47 7.87 2k60A13 MET 174 HA 0.05 0.10 0.56 -0.75 4.52 4.47 2k60A13 MET 174 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2k60A13 MET 174 HB3 0.03 -0.02 0.12 -0.04 2.03 2.12 2k60A13 MET 174 HG2 0.12 -0.07 -0.28 -0.04 2.63 2.35 2k60A13 MET 174 HG3 0.07 -0.00 -0.08 -0.04 2.56 2.51 2k60A13 MET 174 HE3 0.12 -0.03 -0.14 -0.04 2.10 2.01 2k60A13 THR 175 H 0.10 0.65 0.09 -0.55 8.28 8.57 2k60A13 THR 175 HA 0.09 -0.12 0.24 -0.75 4.39 3.85 2k60A13 THR 175 HB 0.19 -0.06 0.09 -0.04 4.32 4.50 2k60A13 THR 175 HG23 0.07 0.05 -0.08 -0.04 1.22 1.23 2k60A13 GLY 176 H 0.04 0.03 0.15 -0.55 8.43 8.11 2k60A13 GLY 176 HA2 0.02 0.14 0.54 -0.51 4.01 4.20 2k60A13 GLY 176 HA3 0.02 0.10 0.36 -0.51 4.01 3.99 2k60A13 THR 177 H 0.01 0.31 0.20 -0.55 8.28 8.25 2k60A13 THR 177 HA -0.01 0.13 0.32 -0.75 4.39 4.08 2k60A13 THR 177 HB -0.01 -0.03 -0.24 -0.04 4.32 3.99 2k60A13 THR 177 HG23 -0.03 -0.03 0.06 -0.04 1.22 1.19 2k60A13 VAL 178 H -0.02 0.19 0.04 -0.55 8.24 7.90 2k60A13 VAL 178 HA -0.04 0.09 0.71 -0.75 4.13 4.13 2k60A13 VAL 178 HB -0.03 0.03 0.07 -0.04 2.12 2.15 2k60A13 VAL 178 HG13 -0.03 0.01 0.11 -0.04 0.97 1.02 2k60A13 VAL 178 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.75 2k60A13 LEU 179 H -0.06 0.36 0.18 -0.55 8.37 8.30 2k60A13 LEU 179 HA -0.05 0.17 0.86 -0.75 4.35 4.57 2k60A13 LEU 179 HB2 -0.05 0.03 0.12 -0.04 1.64 1.70 2k60A13 LEU 179 HB3 -0.28 0.02 -0.09 -0.04 1.64 1.25 2k60A13 LEU 179 HG 0.06 -0.02 -0.03 -0.04 1.64 1.61 2k60A13 LEU 179 HD13 0.02 -0.02 -0.28 -0.04 0.93 0.61 2k60A13 LEU 179 HD23 0.22 0.02 -0.18 -0.04 0.89 0.91 2k60A13 LYS 180 H -0.19 0.21 0.08 -0.55 8.42 7.96 2k60A13 LYS 180 HA -0.13 0.07 0.42 -0.75 4.32 3.93 2k60A13 LYS 180 HB2 -0.34 0.29 -0.12 -0.04 1.87 1.66 2k60A13 LYS 180 HB3 -0.95 -0.03 -0.17 -0.04 1.79 0.61 2k60A13 LYS 180 HG2 -0.03 0.05 -0.06 -0.04 1.46 1.39 2k60A13 LYS 180 HG3 -0.07 -0.12 -0.11 -0.04 1.46 1.11 2k60A13 LYS 180 HD2 -0.02 0.00 0.04 -0.04 1.69 1.68 2k60A13 LYS 180 HD3 -0.06 -0.16 0.14 -0.04 1.68 1.56 2k60A13 LYS 180 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 2k60A13 LYS 180 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 2k60A13 MET 181 H -0.06 0.17 0.11 -0.55 8.47 8.14 2k60A13 MET 181 HA -0.04 0.24 0.78 -0.75 4.52 4.74 2k60A13 MET 181 HB2 -0.02 0.01 0.07 -0.04 2.15 2.17 2k60A13 MET 181 HB3 -0.02 0.04 0.08 -0.04 2.03 2.09 2k60A13 MET 181 HG2 -0.04 -0.05 -0.08 -0.04 2.63 2.42 2k60A13 MET 181 HG3 -0.02 0.06 -0.02 -0.04 2.56 2.54 2k60A13 MET 181 HE3 -0.01 0.01 0.03 -0.04 2.10 2.08 2k60A13 THR 182 H -0.02 0.07 -0.01 -0.55 8.28 7.77 2k60A13 THR 182 HA 0.01 0.18 0.86 -0.75 4.39 4.68 2k60A13 THR 182 HB 0.02 -0.21 0.10 -0.04 4.32 4.20 2k60A13 THR 182 HG23 0.00 0.05 0.05 -0.04 1.22 1.27 2k60A13 ASP 183 H 0.02 0.35 0.18 -0.55 8.40 8.40 2k60A13 ASP 183 HA 0.08 0.12 0.30 -0.75 4.63 4.37 2k60A13 ASP 183 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 2k60A13 ASP 183 HB3 0.03 0.13 0.14 -0.04 2.70 2.95 2k60A13 ARG 184 H 0.03 0.11 -0.12 -0.55 8.46 7.92 2k60A13 ARG 184 HA 0.03 0.13 0.40 -0.75 4.34 4.14 2k60A13 ARG 184 HB2 0.01 0.09 0.06 -0.04 1.90 2.02 2k60A13 ARG 184 HB3 0.02 0.02 0.08 -0.04 1.80 1.87 2k60A13 ARG 184 HG2 0.01 0.07 0.02 -0.04 1.67 1.72 2k60A13 ARG 184 HG3 0.02 -0.15 0.05 -0.04 1.67 1.55 2k60A13 ARG 184 HD2 0.01 0.03 -0.06 -0.04 3.22 3.16 2k60A13 ARG 184 HD3 0.02 0.02 -0.45 -0.04 3.22 2.77 2k60A13 SER 185 H 0.04 0.00 -0.29 -0.55 8.46 7.67 2k60A13 SER 185 HA 0.03 0.12 0.28 -0.75 4.49 4.17 2k60A13 SER 185 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 2k60A13 SER 185 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 2k60A13 HIS 186 H 0.13 0.51 -0.25 -0.55 8.41 8.26 2k60A13 HIS 186 HA 0.02 0.07 0.30 -0.75 4.63 4.25 2k60A13 HIS 186 HB2 0.01 0.06 -0.00 -0.04 3.26 3.29 2k60A13 HIS 186 HB3 0.01 0.01 0.09 -0.04 3.20 3.27 2k60A13 HIS 186 HD2 0.03 0.01 -0.02 -0.04 6.97 6.94 2k60A13 HIS 186 HE1 0.03 0.01 -0.07 -0.04 7.75 7.67 2k60A13 ARG 187 H 0.07 0.53 -0.05 -0.55 8.46 8.46 2k60A13 ARG 187 HA -0.09 0.09 0.34 -0.75 4.34 3.92 2k60A13 ARG 187 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 2k60A13 ARG 187 HB3 -0.01 -0.26 0.17 -0.04 1.80 1.66 2k60A13 ARG 187 HG2 0.03 0.33 0.28 -0.04 1.67 2.27 2k60A13 ARG 187 HG3 0.01 0.11 0.04 -0.04 1.67 1.79 2k60A13 ARG 187 HD2 0.01 0.06 0.01 -0.04 3.22 3.25 2k60A13 ARG 187 HD3 0.01 -0.19 0.05 -0.04 3.22 3.05 2k60A13 GLN 188 H 0.02 0.59 -0.19 -0.55 8.47 8.34 2k60A13 GLN 188 HA 0.01 0.05 0.44 -0.75 4.36 4.11 2k60A13 GLN 188 HB2 0.02 0.03 0.17 -0.04 2.15 2.32 2k60A13 GLN 188 HB3 0.01 0.01 0.01 -0.04 2.02 2.01 2k60A13 GLN 188 HG2 0.01 0.08 0.09 -0.04 2.40 2.55 2k60A13 GLN 188 HG3 0.01 -0.07 -0.03 -0.04 2.39 2.26 2k60A13 GLN 188 HE21 0.01 -0.08 -0.10 -0.04 6.97 6.75 2k60A13 GLN 188 HE22 0.01 0.03 -0.02 -0.04 7.69 7.66 2k60A13 LYS 189 H 0.02 0.56 -0.03 -0.55 8.42 8.41 2k60A13 LYS 189 HA 0.01 0.08 0.43 -0.75 4.32 4.09 2k60A13 LYS 189 HB2 0.05 0.05 0.19 -0.04 1.87 2.12 2k60A13 LYS 189 HB3 0.02 0.02 0.07 -0.04 1.79 1.87 2k60A13 LYS 189 HG2 0.02 0.01 0.06 -0.04 1.46 1.51 2k60A13 LYS 189 HG3 0.00 0.03 0.07 -0.04 1.46 1.52 2k60A13 LYS 189 HD2 0.01 -0.10 -0.02 -0.04 1.69 1.54 2k60A13 LYS 189 HD3 0.03 0.32 0.20 -0.04 1.68 2.20 2k60A13 LYS 189 HE2 -0.00 0.04 0.02 -0.04 2.99 3.01 2k60A13 LYS 189 HE3 0.01 -0.09 0.03 -0.04 2.99 2.90 2k60A13 LEU 190 H -0.03 0.55 -0.05 -0.55 8.37 8.29 2k60A13 LEU 190 HA -0.00 -0.01 0.47 -0.75 4.35 4.05 2k60A13 LEU 190 HB2 -0.18 0.15 0.08 -0.04 1.64 1.64 2k60A13 LEU 190 HB3 -0.08 0.03 -0.13 -0.04 1.64 1.42 2k60A13 LEU 190 HG -0.26 -0.03 -0.06 -0.04 1.64 1.25 2k60A13 LEU 190 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.86 2k60A13 LEU 190 HD23 -0.08 -0.01 0.00 -0.04 0.89 0.75 2k60A13 GLN 191 H -0.02 0.69 -0.10 -0.55 8.47 8.49 2k60A13 GLN 191 HA -0.00 -0.06 0.43 -0.75 4.36 3.97 2k60A13 GLN 191 HB2 0.00 -0.04 0.16 -0.04 2.15 2.23 2k60A13 GLN 191 HB3 -0.01 0.01 0.20 -0.04 2.02 2.18 2k60A13 GLN 191 HG2 0.01 0.08 0.26 -0.04 2.40 2.71 2k60A13 GLN 191 HG3 0.02 0.19 -0.04 -0.04 2.39 2.52 2k60A13 GLN 191 HE21 0.03 0.29 0.01 -0.04 6.97 7.26 2k60A13 GLN 191 HE22 0.04 -0.11 0.01 -0.04 7.69 7.59 2k60A13 LEU 192 H 0.02 0.49 -0.21 -0.55 8.37 8.13 2k60A13 LEU 192 HA 0.06 0.20 0.47 -0.75 4.35 4.33 2k60A13 LEU 192 HB2 0.03 0.30 0.29 -0.04 1.64 2.22 2k60A13 LEU 192 HB3 0.04 -0.02 0.13 -0.04 1.64 1.75 2k60A13 LEU 192 HG 0.05 -0.08 -0.01 -0.04 1.64 1.57 2k60A13 LEU 192 HD13 0.18 -0.03 -0.08 -0.04 0.93 0.95 2k60A13 LEU 192 HD23 0.06 0.11 -0.06 -0.04 0.89 0.96 2k60A13 LYS 193 H 0.04 0.57 -0.10 -0.55 8.42 8.38 2k60A13 LYS 193 HA 0.06 0.09 0.35 -0.75 4.32 4.06 2k60A13 LYS 193 HB2 0.05 0.06 0.11 -0.04 1.87 2.05 2k60A13 LYS 193 HB3 0.04 -0.09 -0.05 -0.04 1.79 1.64 2k60A13 LYS 193 HG2 0.07 -0.12 -0.39 -0.04 1.46 0.99 2k60A13 LYS 193 HG3 0.08 -0.01 -0.10 -0.04 1.46 1.40 2k60A13 LYS 193 HD2 0.04 -0.14 0.03 -0.04 1.69 1.58 2k60A13 LYS 193 HD3 0.03 0.04 0.04 -0.04 1.68 1.74 2k60A13 LYS 193 HE2 -0.03 -0.07 0.04 -0.04 2.99 2.89 2k60A13 LYS 193 HE3 -0.01 0.38 -0.02 -0.04 2.99 3.30 2k60A13 ALA 194 H 0.06 0.82 0.07 -0.55 8.40 8.80 2k60A13 ALA 194 HA 0.14 -0.05 0.34 -0.75 4.34 4.01 2k60A13 ALA 194 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 2k60A13 LEU 195 H 0.04 0.68 -0.05 -0.55 8.37 8.50 2k60A13 LEU 195 HA 0.02 -0.02 0.37 -0.75 4.35 3.96 2k60A13 LEU 195 HB2 0.01 -0.04 0.12 -0.04 1.64 1.68 2k60A13 LEU 195 HB3 0.03 0.36 0.15 -0.04 1.64 2.15 2k60A13 LEU 195 HG 0.02 -0.06 -0.23 -0.04 1.64 1.33 2k60A13 LEU 195 HD13 0.04 -0.05 -0.11 -0.04 0.93 0.77 2k60A13 LEU 195 HD23 0.02 0.01 -0.14 -0.04 0.89 0.74 2k60A13 ASP 196 H 0.07 0.62 -0.12 -0.55 8.40 8.43 2k60A13 ASP 196 HA 0.09 -0.05 0.40 -0.75 4.63 4.31 2k60A13 ASP 196 HB2 0.09 0.23 0.27 -0.04 2.71 3.26 2k60A13 ASP 196 HB3 0.09 0.14 0.28 -0.04 2.70 3.18 2k60A13 THR 197 H 0.14 0.46 -0.53 -0.55 8.28 7.81 2k60A13 THR 197 HA 0.28 -0.17 0.42 -0.75 4.39 4.16 2k60A13 THR 197 HB 0.24 0.12 0.13 -0.04 4.32 4.77 2k60A13 THR 197 HG23 0.39 -0.05 -0.09 -0.04 1.22 1.43 2k60A13 VAL 198 H 0.10 0.74 0.03 -0.55 8.24 8.56 2k60A13 VAL 198 HA 0.17 0.02 0.38 -0.75 4.13 3.95 2k60A13 VAL 198 HB -0.29 -0.06 0.03 -0.04 2.12 1.76 2k60A13 VAL 198 HG13 -0.08 0.05 -0.11 -0.04 0.97 0.79 2k60A13 VAL 198 HG23 -0.02 0.01 -0.08 -0.04 0.95 0.82 2k60A13 LEU 199 H 0.08 0.39 -0.48 -0.55 8.37 7.82 2k60A13 LEU 199 HA -0.03 0.07 0.67 -0.75 4.35 4.30 2k60A13 LEU 199 HB2 0.06 0.03 0.04 -0.04 1.64 1.73 2k60A13 LEU 199 HB3 -0.03 -0.09 -0.07 -0.04 1.64 1.41 2k60A13 LEU 199 HG -0.00 0.28 -0.04 -0.04 1.64 1.83 2k60A13 LEU 199 HD13 -0.07 -0.04 -0.15 -0.04 0.93 0.64 2k60A13 LEU 199 HD23 -0.23 -0.03 -0.19 -0.04 0.89 0.40 2k60A13 PHE 200 H 0.23 0.54 -0.00 -0.55 8.34 8.56 2k60A13 PHE 200 HA 0.07 0.19 0.91 -0.75 4.62 5.03 2k60A13 PHE 200 HB2 0.06 -0.09 0.02 -0.04 3.15 3.09 2k60A13 PHE 200 HB3 0.09 0.03 0.20 -0.04 3.06 3.34 2k60A13 PHE 200 HD2 0.09 -0.10 -0.18 -0.04 7.28 7.05 2k60A13 PHE 200 HE2 0.09 -0.01 -0.08 -0.04 7.38 7.34 2k60A13 PHE 200 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.29 2k60A13 GLY 201 H 0.41 0.31 0.16 -0.55 8.43 8.76 2k60A13 GLY 201 HA2 0.29 -0.04 0.27 -0.51 4.01 4.02 2k60A13 GLY 201 HA3 0.07 0.14 0.58 -0.51 4.01 4.28