============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 4 1.000 19.777 39.340 11.345 -99.200 -91.000 HIS 13 0.900 26.133 24.248 29.813 -99.200 -91.000 PHE 26 1.000 10.603 28.690 16.115 -99.200 -91.000 TYR 37 0.840 5.902 18.423 14.770 -99.200 -91.000 PHE 43 1.000 16.105 22.024 21.771 -99.200 -91.000 HIS 46 0.900 19.835 14.748 10.038 -99.200 -91.000 HIS 47 0.900 14.806 19.780 11.573 -99.200 -91.000 PHE 65 1.000 18.212 26.758 8.266 -99.200 -91.000 TYR 68 0.840 15.466 17.377 3.289 -99.200 -91.000 PHE 73 1.000 13.896 20.376 -0.384 -99.200 -91.000 PHE 78 1.000 8.554 24.059 14.232 -99.200 -91.000 TYR 90 0.840 12.775 44.077 14.950 -99.200 -91.000 PHE 98 1.000 16.496 30.184 5.701 -99.200 -91.000 HIS 101 0.900 24.081 30.169 6.103 -99.200 -91.000 TYR 109 0.840 13.722 25.820 -6.705 -99.200 -91.000 TYR 113 0.840 3.087 21.335 3.703 -99.200 -91.000 PHE 117 1.000 -5.378 31.686 11.407 -99.200 -91.000 TYR 121 0.840 6.959 36.837 6.778 -99.200 -91.000 PHE 122 1.000 5.983 32.003 5.256 -99.200 -91.000 PHE 127 1.000 9.004 31.652 1.177 -99.200 -91.000 HIS 131 0.900 3.157 22.322 -5.487 -99.200 -91.000 TRP 138 1.040 8.433 19.442 -3.350 -99.200 -91.000 TRP6 138 1.020 6.247 18.763 -2.748 -99.200 -91.000 TYR 141 0.840 13.334 12.954 0.083 -99.200 -91.000 TYR 145 0.840 4.941 22.156 10.113 -99.200 -91.000 TYR 154 0.840 15.401 30.625 -8.703 -99.200 -91.000 HIS 156 0.900 15.220 35.847 -7.768 -99.200 -91.000 TYR 158 0.840 25.326 33.747 -9.984 -99.200 -91.000 TYR 161 0.840 18.130 36.939 -1.964 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m1dA1 LEU 48 HA -0.03 -0.02 0.24 -0.75 4.35 3.78 1m1dA1 LEU 48 HB2 -0.02 0.07 0.10 -0.04 1.64 1.74 1m1dA1 LEU 48 HB3 -0.05 -0.37 0.20 -0.04 1.64 1.38 1m1dA1 LEU 48 HG -0.02 0.07 -0.01 -0.04 1.64 1.65 1m1dA1 LEU 48 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.81 1m1dA1 LEU 48 HD23 -0.05 -0.02 -0.27 -0.04 0.89 0.51 1m1dA1 LEU 49 H -0.06 0.17 0.11 -0.55 8.37 8.04 1m1dA1 LEU 49 HA -0.23 0.47 1.23 -0.75 4.35 5.06 1m1dA1 LEU 49 HB2 -0.13 -0.04 0.14 -0.04 1.64 1.58 1m1dA1 LEU 49 HB3 -0.36 -0.00 0.01 -0.04 1.64 1.25 1m1dA1 LEU 49 HG -0.42 -0.04 -0.05 -0.04 1.64 1.09 1m1dA1 LEU 49 HD13 -0.47 0.03 -0.05 -0.04 0.93 0.40 1m1dA1 LEU 49 HD23 -0.10 -0.00 -0.39 -0.04 0.89 0.36 1m1dA1 ASP 50 H -0.25 0.52 0.30 -0.55 8.40 8.42 1m1dA1 ASP 50 HA -0.07 0.22 0.94 -0.75 4.63 4.97 1m1dA1 ASP 50 HB2 -0.09 -0.08 -0.03 -0.04 2.71 2.46 1m1dA1 ASP 50 HB3 -0.02 0.05 0.13 -0.04 2.70 2.82 1m1dA1 PHE 51 H 0.14 0.26 0.23 -0.55 8.34 8.42 1m1dA1 PHE 51 HA -0.01 0.44 1.00 -0.75 4.62 5.29 1m1dA1 PHE 51 HB2 0.00 -0.03 0.01 -0.04 3.15 3.09 1m1dA1 PHE 51 HB3 0.01 0.02 0.02 -0.04 3.06 3.07 1m1dA1 PHE 51 HD2 0.01 -0.01 -0.13 -0.04 7.28 7.11 1m1dA1 PHE 51 HE2 0.02 -0.02 -0.18 -0.04 7.38 7.16 1m1dA1 PHE 51 HZ 0.03 -0.04 -0.19 -0.04 7.32 7.08 1m1dA1 ASP 52 H 0.14 0.41 0.33 -0.55 8.40 8.72 1m1dA1 ASP 52 HA 0.06 0.12 0.54 -0.75 4.63 4.60 1m1dA1 ASP 52 HB2 0.02 0.02 -0.29 -0.04 2.71 2.42 1m1dA1 ASP 52 HB3 0.02 -0.04 -0.09 -0.04 2.70 2.54 1m1dA1 ILE 53 H 0.02 0.22 0.14 -0.55 8.25 8.08 1m1dA1 ILE 53 HA 0.09 0.22 1.02 -0.75 4.18 4.75 1m1dA1 ILE 53 HB -0.02 -0.02 0.16 -0.04 1.89 1.97 1m1dA1 ILE 53 HG12 -0.02 0.03 -0.08 -0.04 1.49 1.37 1m1dA1 ILE 53 HG13 -0.07 -0.11 -0.16 -0.04 1.21 0.82 1m1dA1 ILE 53 HG23 0.12 0.01 -0.16 -0.04 0.93 0.86 1m1dA1 ILE 53 HD13 -0.70 0.02 -0.05 -0.04 0.88 0.11 1m1dA1 LEU 54 H 0.04 1.14 0.40 -0.55 8.37 9.41 1m1dA1 LEU 54 HA 0.00 0.11 0.95 -0.75 4.35 4.65 1m1dA1 LEU 54 HB2 -0.03 0.00 0.02 -0.04 1.64 1.59 1m1dA1 LEU 54 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.56 1m1dA1 LEU 54 HG 0.01 0.04 -0.16 -0.04 1.64 1.48 1m1dA1 LEU 54 HD13 -0.03 -0.01 -0.19 -0.04 0.93 0.67 1m1dA1 LEU 54 HD23 -0.00 -0.00 -0.14 -0.04 0.89 0.71 1m1dA1 THR 55 H -0.01 0.15 0.26 -0.55 8.28 8.13 1m1dA1 THR 55 HA -0.05 0.32 0.95 -0.75 4.39 4.86 1m1dA1 THR 55 HB -0.01 0.09 -0.07 -0.04 4.32 4.29 1m1dA1 THR 55 HG23 -0.00 -0.03 0.06 -0.04 1.22 1.21 1m1dA1 ASN 56 H -0.04 0.41 0.10 -0.55 8.53 8.45 1m1dA1 ASN 56 HA 0.01 -0.02 0.51 -0.75 4.76 4.49 1m1dA1 ASN 56 HB2 -0.01 0.05 0.11 -0.04 2.88 2.99 1m1dA1 ASN 56 HB3 0.04 -0.03 0.12 -0.04 2.79 2.88 1m1dA1 ASN 56 HD21 -0.10 0.44 0.08 -0.04 7.03 7.41 1m1dA1 ASN 56 HD22 -0.04 0.07 0.03 -0.04 7.74 7.76 1m1dA1 ASP 57 H -0.00 0.42 0.09 -0.55 8.40 8.36 1m1dA1 ASP 57 HA -0.01 0.30 0.82 -0.75 4.63 4.99 1m1dA1 ASP 57 HB2 -0.01 0.04 0.16 -0.04 2.71 2.86 1m1dA1 ASP 57 HB3 -0.01 0.03 -0.03 -0.04 2.70 2.65 1m1dA1 GLY 58 H 0.00 0.09 -0.20 -0.55 8.43 7.78 1m1dA1 GLY 58 HA2 -0.03 0.04 0.26 -0.51 4.01 3.77 1m1dA1 GLY 58 HA3 -0.03 0.17 0.44 -0.51 4.01 4.07 1m1dA1 THR 59 H -0.02 0.00 -0.24 -0.55 8.28 7.47 1m1dA1 THR 59 HA -0.09 0.25 0.75 -0.75 4.39 4.55 1m1dA1 THR 59 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 1m1dA1 THR 59 HG23 -0.01 0.07 -0.04 -0.04 1.22 1.20 1m1dA1 HIS 60 H -0.05 0.23 0.17 -0.55 8.41 8.21 1m1dA1 HIS 60 HA 0.01 0.11 0.39 -0.75 4.63 4.39 1m1dA1 HIS 60 HB2 0.00 -0.02 0.14 -0.04 3.26 3.35 1m1dA1 HIS 60 HB3 0.00 0.05 0.02 -0.04 3.20 3.23 1m1dA1 HIS 60 HD2 0.00 0.00 0.08 -0.04 6.97 7.01 1m1dA1 HIS 60 HE1 -0.00 0.03 0.00 -0.04 7.75 7.73 1m1dA1 ARG 61 H 0.08 0.08 -0.14 -0.55 8.46 7.94 1m1dA1 ARG 61 HA 0.05 0.12 0.33 -0.75 4.34 4.08 1m1dA1 ARG 61 HB2 0.04 0.03 0.10 -0.04 1.90 2.03 1m1dA1 ARG 61 HB3 0.03 -0.07 0.08 -0.04 1.80 1.79 1m1dA1 ARG 61 HG2 0.01 0.01 -0.24 -0.04 1.67 1.41 1m1dA1 ARG 61 HG3 0.02 0.05 0.01 -0.04 1.67 1.70 1m1dA1 ARG 61 HD2 0.01 0.02 -0.01 -0.04 3.22 3.21 1m1dA1 ARG 61 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1m1dA1 ASN 62 H 0.02 0.07 -0.12 -0.55 8.53 7.95 1m1dA1 ASN 62 HA 0.01 0.09 0.48 -0.75 4.76 4.58 1m1dA1 ASN 62 HB2 0.01 -0.07 0.18 -0.04 2.88 2.95 1m1dA1 ASN 62 HB3 -0.01 0.11 0.08 -0.04 2.79 2.94 1m1dA1 ASN 62 HD21 0.00 0.07 0.14 -0.04 7.03 7.20 1m1dA1 ASN 62 HD22 -0.01 0.37 0.28 -0.04 7.74 8.34 1m1dA1 MET 63 H 0.03 0.48 -0.18 -0.55 8.47 8.25 1m1dA1 MET 63 HA 0.13 0.02 0.31 -0.75 4.52 4.22 1m1dA1 MET 63 HB2 0.02 0.11 0.02 -0.04 2.15 2.26 1m1dA1 MET 63 HB3 0.06 0.05 0.08 -0.04 2.03 2.18 1m1dA1 MET 63 HG2 0.02 0.01 -0.08 -0.04 2.63 2.54 1m1dA1 MET 63 HG3 0.09 -0.03 -0.14 -0.04 2.56 2.44 1m1dA1 MET 63 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 1m1dA1 LYS 64 H 0.06 0.69 -0.12 -0.55 8.42 8.49 1m1dA1 LYS 64 HA 0.05 -0.00 0.42 -0.75 4.32 4.03 1m1dA1 LYS 64 HB2 0.03 0.13 0.14 -0.04 1.87 2.14 1m1dA1 LYS 64 HB3 0.02 -0.02 0.00 -0.04 1.79 1.75 1m1dA1 LYS 64 HG2 0.05 -0.05 0.03 -0.04 1.46 1.45 1m1dA1 LYS 64 HG3 0.09 0.10 0.09 -0.04 1.46 1.70 1m1dA1 LYS 64 HD2 0.04 -0.01 -0.09 -0.04 1.69 1.59 1m1dA1 LYS 64 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1m1dA1 LYS 64 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1m1dA1 LYS 64 HE3 0.05 -0.06 -0.03 -0.04 2.99 2.91 1m1dA1 LEU 65 H 0.02 0.40 -0.18 -0.55 8.37 8.06 1m1dA1 LEU 65 HA -0.02 0.04 0.43 -0.75 4.35 4.04 1m1dA1 LEU 65 HB2 -0.01 0.08 0.14 -0.04 1.64 1.81 1m1dA1 LEU 65 HB3 -0.03 -0.06 -0.06 -0.04 1.64 1.45 1m1dA1 LEU 65 HG -0.00 0.10 0.08 -0.04 1.64 1.78 1m1dA1 LEU 65 HD13 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1m1dA1 LEU 65 HD23 -0.03 -0.00 -0.08 -0.04 0.89 0.75 1m1dA1 LEU 66 H -0.01 0.79 -0.07 -0.55 8.37 8.54 1m1dA1 LEU 66 HA -0.12 -0.01 0.29 -0.75 4.35 3.75 1m1dA1 LEU 66 HB2 -0.00 0.08 0.08 -0.04 1.64 1.75 1m1dA1 LEU 66 HB3 -0.53 -0.02 -0.14 -0.04 1.64 0.91 1m1dA1 LEU 66 HG -0.09 0.01 -0.09 -0.04 1.64 1.43 1m1dA1 LEU 66 HD13 -0.19 -0.01 -0.27 -0.04 0.93 0.41 1m1dA1 LEU 66 HD23 -0.20 0.00 -0.14 -0.04 0.89 0.52 1m1dA1 ILE 67 H 0.12 0.74 -0.13 -0.55 8.25 8.43 1m1dA1 ILE 67 HA 0.30 -0.01 0.37 -0.75 4.18 4.09 1m1dA1 ILE 67 HB 0.08 0.11 0.15 -0.04 1.89 2.19 1m1dA1 ILE 67 HG12 0.14 -0.06 -0.01 -0.04 1.49 1.52 1m1dA1 ILE 67 HG13 0.27 0.14 0.04 -0.04 1.21 1.61 1m1dA1 ILE 67 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1m1dA1 ILE 67 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1m1dA1 ASP 68 H 0.00 0.58 -0.14 -0.55 8.40 8.30 1m1dA1 ASP 68 HA -0.03 -0.01 0.38 -0.75 4.63 4.21 1m1dA1 ASP 68 HB2 -0.04 0.15 0.18 -0.04 2.71 2.96 1m1dA1 ASP 68 HB3 -0.06 -0.07 0.05 -0.04 2.70 2.58 1m1dA1 LEU 69 H -0.10 0.55 -0.31 -0.55 8.37 7.97 1m1dA1 LEU 69 HA -0.29 -0.01 0.38 -0.75 4.35 3.68 1m1dA1 LEU 69 HB2 -0.18 0.01 -0.04 -0.04 1.64 1.39 1m1dA1 LEU 69 HB3 -0.20 0.15 0.05 -0.04 1.64 1.61 1m1dA1 LEU 69 HG -0.89 -0.02 -0.39 -0.04 1.64 0.29 1m1dA1 LEU 69 HD13 -0.54 -0.02 -0.22 -0.04 0.93 0.11 1m1dA1 LEU 69 HD23 -0.02 -0.00 -0.24 -0.04 0.89 0.59 1m1dA1 LYS 70 H -0.09 0.68 -0.13 -0.55 8.42 8.33 1m1dA1 LYS 70 HA 0.01 -0.03 0.31 -0.75 4.32 3.85 1m1dA1 LYS 70 HB2 0.12 0.03 0.01 -0.04 1.87 1.99 1m1dA1 LYS 70 HB3 0.13 0.20 0.14 -0.04 1.79 2.21 1m1dA1 LYS 70 HG2 0.08 -0.10 -0.07 -0.04 1.46 1.34 1m1dA1 LYS 70 HG3 0.27 -0.02 -0.11 -0.04 1.46 1.55 1m1dA1 LYS 70 HD2 0.04 0.03 -0.55 -0.04 1.69 1.17 1m1dA1 LYS 70 HD3 0.05 -0.06 -0.13 -0.04 1.68 1.50 1m1dA1 LYS 70 HE2 0.12 -0.03 -0.06 -0.04 2.99 2.98 1m1dA1 LYS 70 HE3 0.12 0.14 0.01 -0.04 2.99 3.22 1m1dA1 ASN 71 H -0.05 0.51 -0.29 -0.55 8.53 8.16 1m1dA1 ASN 71 HA -0.01 -0.00 0.42 -0.75 4.76 4.41 1m1dA1 ASN 71 HB2 -0.04 0.14 0.12 -0.04 2.88 3.06 1m1dA1 ASN 71 HB3 -0.02 -0.05 0.02 -0.04 2.79 2.69 1m1dA1 ASN 71 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.88 1m1dA1 ASN 71 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 1m1dA1 ILE 72 H -0.15 0.43 -0.31 -0.55 8.25 7.67 1m1dA1 ILE 72 HA -0.05 -0.01 0.34 -0.75 4.18 3.71 1m1dA1 ILE 72 HB -0.28 0.18 0.03 -0.04 1.89 1.78 1m1dA1 ILE 72 HG12 -0.06 -0.10 -0.02 -0.04 1.49 1.26 1m1dA1 ILE 72 HG13 -0.10 0.18 0.02 -0.04 1.21 1.27 1m1dA1 ILE 72 HG23 -0.07 -0.04 -0.39 -0.04 0.93 0.39 1m1dA1 ILE 72 HD13 -0.10 0.04 -0.23 -0.04 0.88 0.56 1m1dA1 PHE 73 H -0.23 0.51 -0.24 -0.55 8.34 7.83 1m1dA1 PHE 73 HA -0.07 -0.01 0.24 -0.75 4.62 4.02 1m1dA1 PHE 73 HB2 -0.20 0.13 0.07 -0.04 3.15 3.10 1m1dA1 PHE 73 HB3 -0.35 -0.02 -0.14 -0.04 3.06 2.51 1m1dA1 PHE 73 HD2 -0.10 -0.01 -0.20 -0.04 7.28 6.93 1m1dA1 PHE 73 HE2 0.08 -0.00 -0.24 -0.04 7.38 7.17 1m1dA1 PHE 73 HZ 0.10 -0.05 -0.46 -0.04 7.32 6.87 1m1dA1 SER 74 H 0.03 0.51 -0.16 -0.55 8.46 8.29 1m1dA1 SER 74 HA -0.03 0.16 0.34 -0.75 4.49 4.21 1m1dA1 SER 74 HB2 -0.01 -0.02 0.02 -0.04 3.95 3.91 1m1dA1 SER 74 HB3 -0.02 -0.07 0.06 -0.04 3.93 3.86 1m1dA1 ARG 75 H 0.00 0.46 -0.28 -0.55 8.46 8.09 1m1dA1 ARG 75 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1m1dA1 ARG 75 HB2 -0.00 0.06 0.18 -0.04 1.90 2.09 1m1dA1 ARG 75 HB3 0.00 -0.09 0.03 -0.04 1.80 1.70 1m1dA1 ARG 75 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.60 1m1dA1 ARG 75 HG3 -0.01 0.11 0.06 -0.04 1.67 1.79 1m1dA1 ARG 75 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 1m1dA1 ARG 75 HD3 -0.02 0.00 -0.09 -0.04 3.22 3.07 1m1dA1 GLN 76 H 0.03 0.67 -0.08 -0.55 8.47 8.54 1m1dA1 GLN 76 HA 0.03 0.02 0.53 -0.75 4.36 4.19 1m1dA1 GLN 76 HB2 0.09 0.07 0.04 -0.04 2.15 2.31 1m1dA1 GLN 76 HB3 0.05 -0.08 0.19 -0.04 2.02 2.13 1m1dA1 GLN 76 HG2 0.02 0.17 0.05 -0.04 2.40 2.60 1m1dA1 GLN 76 HG3 0.03 0.00 -0.09 -0.04 2.39 2.29 1m1dA1 GLN 76 HE21 0.02 -0.04 0.08 -0.04 6.97 6.98 1m1dA1 GLN 76 HE22 0.03 0.04 0.14 -0.04 7.69 7.86 1m1dA1 LEU 77 H 0.02 0.27 -0.85 -0.55 8.37 7.26 1m1dA1 LEU 77 HA 0.00 0.04 0.74 -0.75 4.35 4.37 1m1dA1 LEU 77 HB2 -0.05 0.14 0.09 -0.04 1.64 1.79 1m1dA1 LEU 77 HB3 -0.05 -0.19 0.14 -0.04 1.64 1.49 1m1dA1 LEU 77 HG 0.05 0.01 -0.38 -0.04 1.64 1.27 1m1dA1 LEU 77 HD13 -0.08 -0.05 -0.04 -0.04 0.93 0.72 1m1dA1 LEU 77 HD23 0.02 0.03 0.06 -0.04 0.89 0.96 1m1dA1 PRO 78 HA -0.01 0.15 0.39 -0.51 4.44 4.46 1m1dA1 PRO 78 HB2 0.00 -0.02 -0.00 -0.04 2.28 2.22 1m1dA1 PRO 78 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1m1dA1 PRO 78 HG2 0.01 -0.13 0.07 -0.04 2.03 1.95 1m1dA1 PRO 78 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1m1dA1 PRO 78 HD2 0.02 0.13 -0.13 -0.04 3.68 3.65 1m1dA1 PRO 78 HD3 0.02 0.40 0.02 -0.04 3.65 4.04 1m1dA1 LYS 79 H -0.03 0.06 -0.20 -0.55 8.42 7.70 1m1dA1 LYS 79 HA -0.03 0.08 0.46 -0.75 4.32 4.08 1m1dA1 LYS 79 HB2 -0.06 -0.03 0.05 -0.04 1.87 1.79 1m1dA1 LYS 79 HB3 -0.07 -0.03 0.00 -0.04 1.79 1.65 1m1dA1 LYS 79 HG2 -0.04 -0.02 0.03 -0.04 1.46 1.38 1m1dA1 LYS 79 HG3 -0.03 0.01 0.05 -0.04 1.46 1.45 1m1dA1 LYS 79 HD2 -0.01 -0.00 -0.18 -0.04 1.69 1.45 1m1dA1 LYS 79 HD3 -0.01 -0.00 0.00 -0.04 1.68 1.64 1m1dA1 LYS 79 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1m1dA1 LYS 79 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1m1dA1 MET 80 H -0.06 0.44 -0.27 -0.55 8.47 8.03 1m1dA1 MET 80 HA -0.09 0.04 0.59 -0.75 4.52 4.31 1m1dA1 MET 80 HB2 -0.10 -0.09 0.06 -0.04 2.15 1.98 1m1dA1 MET 80 HB3 -0.10 0.11 0.09 -0.04 2.03 2.09 1m1dA1 MET 80 HG2 -0.06 -0.02 -0.07 -0.04 2.63 2.44 1m1dA1 MET 80 HG3 0.06 0.00 -0.18 -0.04 2.56 2.40 1m1dA1 MET 80 HE3 -0.48 -0.01 -0.03 -0.04 2.10 1.53 1m1dA1 PRO 81 HA 0.00 0.10 0.44 -0.51 4.44 4.48 1m1dA1 PRO 81 HB2 0.10 -0.22 0.12 -0.04 2.28 2.24 1m1dA1 PRO 81 HB3 0.03 0.04 0.13 -0.04 2.02 2.18 1m1dA1 PRO 81 HG2 -0.04 0.02 0.13 -0.04 2.03 2.09 1m1dA1 PRO 81 HG3 -0.03 0.14 0.14 -0.04 2.03 2.24 1m1dA1 PRO 81 HD2 -0.06 -0.01 0.21 -0.04 3.68 3.78 1m1dA1 PRO 81 HD3 -0.09 0.35 0.42 -0.04 3.65 4.29 1m1dA1 LYS 82 H 0.01 0.23 0.22 -0.55 8.42 8.32 1m1dA1 LYS 82 HA -0.01 0.12 0.42 -0.75 4.32 4.10 1m1dA1 LYS 82 HB2 -0.00 0.11 0.14 -0.04 1.87 2.08 1m1dA1 LYS 82 HB3 0.01 -0.03 0.12 -0.04 1.79 1.85 1m1dA1 LYS 82 HG2 0.01 -0.03 -0.24 -0.04 1.46 1.16 1m1dA1 LYS 82 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1m1dA1 LYS 82 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.63 1m1dA1 LYS 82 HD3 -0.00 0.00 -0.06 -0.04 1.68 1.58 1m1dA1 LYS 82 HE2 0.01 0.01 -0.08 -0.04 2.99 2.89 1m1dA1 LYS 82 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 1m1dA1 GLU 83 H 0.04 0.11 -0.20 -0.55 8.60 8.00 1m1dA1 GLU 83 HA 0.03 0.09 0.36 -0.75 4.29 4.01 1m1dA1 GLU 83 HB2 0.07 0.00 -0.01 -0.04 2.09 2.11 1m1dA1 GLU 83 HB3 0.04 0.06 -0.00 -0.04 1.99 2.05 1m1dA1 GLU 83 HG2 0.02 0.06 0.01 -0.04 2.34 2.39 1m1dA1 GLU 83 HG3 0.01 0.04 0.01 -0.04 2.34 2.36 1m1dA1 TYR 84 H 0.17 0.18 -0.41 -0.55 8.29 7.68 1m1dA1 TYR 84 HA 0.06 0.07 0.45 -0.75 4.56 4.39 1m1dA1 TYR 84 HB2 0.04 -0.05 0.07 -0.04 3.06 3.07 1m1dA1 TYR 84 HB3 0.02 0.21 0.06 -0.04 2.98 3.23 1m1dA1 TYR 84 HD2 0.13 0.01 -0.11 -0.04 7.15 7.14 1m1dA1 TYR 84 HE2 0.21 0.02 -0.05 -0.04 6.85 6.99 1m1dA1 ILE 85 H 0.06 0.47 -0.15 -0.55 8.25 8.08 1m1dA1 ILE 85 HA -0.22 0.03 0.37 -0.75 4.18 3.61 1m1dA1 ILE 85 HB -0.07 0.08 0.15 -0.04 1.89 2.01 1m1dA1 ILE 85 HG12 -0.92 -0.04 -0.11 -0.04 1.49 0.38 1m1dA1 ILE 85 HG13 -0.15 0.07 -0.17 -0.04 1.21 0.92 1m1dA1 ILE 85 HG23 -0.18 -0.00 -0.14 -0.04 0.93 0.57 1m1dA1 ILE 85 HD13 -0.12 -0.00 -0.21 -0.04 0.88 0.51 1m1dA1 VAL 86 H 0.04 0.75 -0.10 -0.55 8.24 8.38 1m1dA1 VAL 86 HA 0.34 -0.03 0.25 -0.75 4.13 3.93 1m1dA1 VAL 86 HB 0.03 0.09 0.10 -0.04 2.12 2.30 1m1dA1 VAL 86 HG13 -0.09 -0.01 -0.15 -0.04 0.97 0.68 1m1dA1 VAL 86 HG23 0.06 0.03 -0.02 -0.04 0.95 0.98 1m1dA1 LYS 87 H 0.00 0.38 -0.41 -0.55 8.42 7.83 1m1dA1 LYS 87 HA 0.02 -0.00 0.27 -0.75 4.32 3.85 1m1dA1 LYS 87 HB2 -0.01 0.07 0.13 -0.04 1.87 2.01 1m1dA1 LYS 87 HB3 -0.19 0.12 0.10 -0.04 1.79 1.78 1m1dA1 LYS 87 HG2 -0.05 -0.00 -0.14 -0.04 1.46 1.22 1m1dA1 LYS 87 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 1m1dA1 LYS 87 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.64 1m1dA1 LYS 87 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 1m1dA1 LYS 87 HE2 -0.16 0.04 -0.00 -0.04 2.99 2.83 1m1dA1 LYS 87 HE3 -0.06 0.00 -0.07 -0.04 2.99 2.83 1m1dA1 LEU 88 H -0.10 0.40 -0.28 -0.55 8.37 7.85 1m1dA1 LEU 88 HA -0.40 0.07 0.63 -0.75 4.35 3.90 1m1dA1 LEU 88 HB2 0.13 0.06 0.11 -0.04 1.64 1.89 1m1dA1 LEU 88 HB3 -0.54 -0.05 -0.06 -0.04 1.64 0.94 1m1dA1 LEU 88 HG -0.52 0.16 0.01 -0.04 1.64 1.24 1m1dA1 LEU 88 HD13 -0.21 -0.02 -0.06 -0.04 0.93 0.61 1m1dA1 LEU 88 HD23 -0.23 -0.02 -0.14 -0.04 0.89 0.45 1m1dA1 VAL 89 H 0.06 0.60 0.05 -0.55 8.24 8.40 1m1dA1 VAL 89 HA -0.05 0.01 0.27 -0.75 4.13 3.61 1m1dA1 VAL 89 HB -0.05 0.04 -0.03 -0.04 2.12 2.04 1m1dA1 VAL 89 HG13 -0.60 -0.01 -0.23 -0.04 0.97 0.09 1m1dA1 VAL 89 HG23 0.25 -0.01 -0.07 -0.04 0.95 1.08 1m1dA1 PHE 90 H 0.14 0.47 -0.35 -0.55 8.34 8.05 1m1dA1 PHE 90 HA -0.01 0.12 0.74 -0.75 4.62 4.71 1m1dA1 PHE 90 HB2 -0.03 0.16 0.01 -0.04 3.15 3.25 1m1dA1 PHE 90 HB3 -0.02 -0.08 0.11 -0.04 3.06 3.02 1m1dA1 PHE 90 HD2 -0.02 0.10 0.00 -0.04 7.28 7.32 1m1dA1 PHE 90 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.19 1m1dA1 PHE 90 HZ -0.02 -0.04 -0.27 -0.04 7.32 6.95 1m1dA1 ASP 91 H -0.03 0.38 -0.44 -0.55 8.40 7.76 1m1dA1 ASP 91 HA 0.01 0.01 0.59 -0.75 4.63 4.49 1m1dA1 ASP 91 HB2 -0.02 0.28 0.26 -0.04 2.71 3.18 1m1dA1 ASP 91 HB3 -0.03 0.22 0.24 -0.04 2.70 3.10 1m1dA1 ARG 92 H -0.10 0.12 0.21 -0.55 8.46 8.14 1m1dA1 ARG 92 HA -0.08 0.12 0.41 -0.75 4.34 4.04 1m1dA1 ARG 92 HB2 -0.18 0.01 0.12 -0.04 1.90 1.81 1m1dA1 ARG 92 HB3 -0.13 0.02 0.18 -0.04 1.80 1.83 1m1dA1 ARG 92 HG2 -0.39 -0.08 0.14 -0.04 1.67 1.30 1m1dA1 ARG 92 HG3 -1.09 0.04 -0.11 -0.04 1.67 0.47 1m1dA1 ARG 92 HD2 -0.18 0.01 0.02 -0.04 3.22 3.03 1m1dA1 ARG 92 HD3 -0.13 0.00 0.06 -0.04 3.22 3.11 1m1dA1 HIS 93 H -0.08 0.01 -0.31 -0.55 8.41 7.48 1m1dA1 HIS 93 HA -0.09 0.17 0.72 -0.75 4.63 4.67 1m1dA1 HIS 93 HB2 -0.04 -0.00 0.03 -0.04 3.26 3.21 1m1dA1 HIS 93 HB3 -0.22 0.01 0.14 -0.04 3.20 3.09 1m1dA1 HIS 93 HD2 0.03 0.01 0.02 -0.04 6.97 6.98 1m1dA1 HIS 93 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 1m1dA1 HIS 94 H 0.13 0.42 -0.21 -0.55 8.41 8.21 1m1dA1 HIS 94 HA -0.18 0.23 1.11 -0.75 4.63 5.04 1m1dA1 HIS 94 HB2 -0.07 0.22 0.13 -0.04 3.26 3.49 1m1dA1 HIS 94 HB3 -0.12 -0.07 -0.05 -0.04 3.20 2.92 1m1dA1 HIS 94 HD2 -0.07 -0.10 -0.28 -0.04 6.97 6.49 1m1dA1 HIS 94 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.67 1m1dA1 GLU 95 H -0.56 0.59 0.46 -0.55 8.60 8.54 1m1dA1 GLU 95 HA -0.17 0.25 1.04 -0.75 4.29 4.65 1m1dA1 GLU 95 HB2 -1.09 -0.08 0.00 -0.04 2.09 0.88 1m1dA1 GLU 95 HB3 -0.16 0.00 0.05 -0.04 1.99 1.84 1m1dA1 GLU 95 HG2 -0.12 0.04 -0.15 -0.04 2.34 2.07 1m1dA1 GLU 95 HG3 -0.28 0.03 -0.14 -0.04 2.34 1.90 1m1dA1 SER 96 H -0.06 0.62 0.35 -0.55 8.46 8.82 1m1dA1 SER 96 HA 0.11 0.35 1.21 -0.75 4.49 5.40 1m1dA1 SER 96 HB2 -0.02 -0.07 0.02 -0.04 3.95 3.84 1m1dA1 SER 96 HB3 0.07 -0.02 -0.09 -0.04 3.93 3.85 1m1dA1 MET 97 H 0.26 0.56 0.38 -0.55 8.47 9.13 1m1dA1 MET 97 HA 0.14 0.37 1.20 -0.75 4.52 5.48 1m1dA1 MET 97 HB2 0.30 -0.00 0.07 -0.04 2.15 2.47 1m1dA1 MET 97 HB3 0.18 -0.05 0.19 -0.04 2.03 2.31 1m1dA1 MET 97 HG2 0.24 -0.01 -0.16 -0.04 2.63 2.65 1m1dA1 MET 97 HG3 0.16 0.03 -0.04 -0.04 2.56 2.67 1m1dA1 MET 97 HE3 0.12 0.03 -0.13 -0.04 2.10 2.08 1m1dA1 VAL 98 H 0.08 0.45 0.32 -0.55 8.24 8.55 1m1dA1 VAL 98 HA 0.04 0.20 1.27 -0.75 4.13 4.88 1m1dA1 VAL 98 HB -0.06 0.08 0.02 -0.04 2.12 2.13 1m1dA1 VAL 98 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.64 1m1dA1 VAL 98 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 1m1dA1 ILE 99 H -0.06 0.65 0.31 -0.55 8.25 8.61 1m1dA1 ILE 99 HA -0.43 0.29 0.83 -0.75 4.18 4.11 1m1dA1 ILE 99 HB -0.19 -0.18 0.07 -0.04 1.89 1.55 1m1dA1 ILE 99 HG12 0.04 0.05 -0.13 -0.04 1.49 1.41 1m1dA1 ILE 99 HG13 -0.00 0.05 -0.20 -0.04 1.21 1.02 1m1dA1 ILE 99 HG23 -0.49 0.02 -0.05 -0.04 0.93 0.37 1m1dA1 ILE 99 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.66 1m1dA1 LEU 100 H -0.33 0.65 0.24 -0.55 8.37 8.38 1m1dA1 LEU 100 HA -0.14 0.39 1.05 -0.75 4.35 4.90 1m1dA1 LEU 100 HB2 -0.12 -0.07 -0.16 -0.04 1.64 1.25 1m1dA1 LEU 100 HB3 -0.09 -0.13 -0.25 -0.04 1.64 1.13 1m1dA1 LEU 100 HG -0.09 0.00 -0.61 -0.04 1.64 0.91 1m1dA1 LEU 100 HD13 -0.04 0.02 -0.37 -0.04 0.93 0.50 1m1dA1 LEU 100 HD23 -0.07 0.02 -0.45 -0.04 0.89 0.35 1m1dA1 LYS 101 H -0.11 0.60 0.31 -0.55 8.42 8.67 1m1dA1 LYS 101 HA -0.12 0.71 1.08 -0.75 4.32 5.23 1m1dA1 LYS 101 HB2 -0.08 -0.06 0.15 -0.04 1.87 1.85 1m1dA1 LYS 101 HB3 -0.07 0.03 0.06 -0.04 1.79 1.78 1m1dA1 LYS 101 HG2 -0.19 0.14 -0.02 -0.04 1.46 1.36 1m1dA1 LYS 101 HG3 -0.14 -0.08 -0.09 -0.04 1.46 1.10 1m1dA1 LYS 101 HD2 -0.05 0.07 0.01 -0.04 1.69 1.68 1m1dA1 LYS 101 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 1m1dA1 LYS 101 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.82 1m1dA1 LYS 101 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1m1dA1 ASN 102 H -0.06 0.40 0.16 -0.55 8.53 8.48 1m1dA1 ASN 102 HA -0.03 0.06 0.32 -0.75 4.76 4.35 1m1dA1 ASN 102 HB2 -0.03 0.10 -0.11 -0.04 2.88 2.80 1m1dA1 ASN 102 HB3 -0.03 0.01 0.19 -0.04 2.79 2.92 1m1dA1 ASN 102 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.98 1m1dA1 ASN 102 HD22 -0.03 -0.01 -0.11 -0.04 7.74 7.56 1m1dA1 LYS 103 H -0.06 0.07 -0.56 -0.55 8.42 7.31 1m1dA1 LYS 103 HA -0.05 -0.03 0.04 -0.75 4.32 3.52 1m1dA1 LYS 103 HB2 -0.03 -0.05 -0.38 -0.04 1.87 1.38 1m1dA1 LYS 103 HB3 -0.02 0.07 0.04 -0.04 1.79 1.84 1m1dA1 LYS 103 HG2 -0.02 0.01 0.00 -0.04 1.46 1.42 1m1dA1 LYS 103 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.29 1m1dA1 LYS 103 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1m1dA1 LYS 103 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1m1dA1 LYS 103 HE2 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1m1dA1 LYS 103 HE3 -0.02 -0.02 -0.12 -0.04 2.99 2.79 1m1dA1 GLN 104 H -0.05 0.08 -0.31 -0.55 8.47 7.65 1m1dA1 GLN 104 HA -0.03 0.05 0.35 -0.75 4.36 3.97 1m1dA1 GLN 104 HB2 -0.02 -0.07 0.10 -0.04 2.15 2.12 1m1dA1 GLN 104 HB3 -0.02 0.16 -0.21 -0.04 2.02 1.91 1m1dA1 GLN 104 HG2 -0.03 0.12 -0.11 -0.04 2.40 2.34 1m1dA1 GLN 104 HG3 -0.02 -0.06 -0.25 -0.04 2.39 2.02 1m1dA1 GLN 104 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.84 1m1dA1 GLN 104 HE22 -0.02 0.03 -0.03 -0.04 7.69 7.63 1m1dA1 LYS 105 H -0.05 0.33 0.15 -0.55 8.42 8.29 1m1dA1 LYS 105 HA -0.04 0.13 0.75 -0.75 4.32 4.41 1m1dA1 LYS 105 HB2 -0.04 0.03 0.07 -0.04 1.87 1.90 1m1dA1 LYS 105 HB3 -0.06 0.02 0.24 -0.04 1.79 1.96 1m1dA1 LYS 105 HG2 -0.05 -0.02 -0.31 -0.04 1.46 1.03 1m1dA1 LYS 105 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.39 1m1dA1 LYS 105 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.61 1m1dA1 LYS 105 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 1m1dA1 LYS 105 HE2 -0.02 0.00 -0.05 -0.04 2.99 2.89 1m1dA1 LYS 105 HE3 -0.03 -0.02 -0.09 -0.04 2.99 2.81 1m1dA1 VAL 106 H -0.06 0.21 0.14 -0.55 8.24 7.98 1m1dA1 VAL 106 HA -0.09 0.25 0.75 -0.75 4.13 4.29 1m1dA1 VAL 106 HB -0.08 -0.00 0.04 -0.04 2.12 2.03 1m1dA1 VAL 106 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 1m1dA1 VAL 106 HG23 -0.07 0.05 -0.05 -0.04 0.95 0.84 1m1dA1 ILE 107 H -0.11 0.50 0.32 -0.55 8.25 8.41 1m1dA1 ILE 107 HA -0.05 0.21 0.99 -0.75 4.18 4.57 1m1dA1 ILE 107 HB -0.01 -0.07 0.11 -0.04 1.89 1.88 1m1dA1 ILE 107 HG12 -0.19 0.10 -0.13 -0.04 1.49 1.23 1m1dA1 ILE 107 HG13 -0.12 -0.01 -0.22 -0.04 1.21 0.81 1m1dA1 ILE 107 HG23 -0.06 0.03 -0.17 -0.04 0.93 0.69 1m1dA1 ILE 107 HD13 -0.33 -0.00 -0.10 -0.04 0.88 0.41 1m1dA1 GLY 108 H -0.09 0.28 0.24 -0.55 8.43 8.32 1m1dA1 GLY 108 HA2 -0.05 0.14 0.45 -0.51 4.01 4.04 1m1dA1 GLY 108 HA3 -0.00 0.01 0.59 -0.51 4.01 4.09 1m1dA1 GLY 109 H 0.06 0.64 0.41 -0.55 8.43 8.99 1m1dA1 GLY 109 HA2 0.08 0.12 0.62 -0.51 4.01 4.31 1m1dA1 GLY 109 HA3 0.01 0.04 0.44 -0.51 4.01 3.98 1m1dA1 ILE 110 H 0.17 0.66 0.35 -0.55 8.25 8.88 1m1dA1 ILE 110 HA 0.25 0.27 1.04 -0.75 4.18 4.98 1m1dA1 ILE 110 HB 0.01 -0.04 -0.12 -0.04 1.89 1.69 1m1dA1 ILE 110 HG12 -0.01 0.06 0.06 -0.04 1.49 1.56 1m1dA1 ILE 110 HG13 -0.41 -0.03 -0.08 -0.04 1.21 0.65 1m1dA1 ILE 110 HG23 -0.14 0.01 0.08 -0.04 0.93 0.84 1m1dA1 ILE 110 HD13 -0.20 0.01 -0.37 -0.04 0.88 0.27 1m1dA1 CYS 111 H 0.23 0.61 0.32 -0.55 8.50 9.12 1m1dA1 CYS 111 HA 0.17 0.32 1.11 -0.75 4.58 5.42 1m1dA1 CYS 111 HB2 0.45 -0.02 -0.01 -0.04 2.97 3.35 1m1dA1 CYS 111 HB3 0.20 -0.13 0.14 -0.04 2.97 3.14 1m1dA1 PHE 112 H -0.26 0.76 0.42 -0.55 8.34 8.71 1m1dA1 PHE 112 HA 0.06 0.02 1.07 -0.75 4.62 5.01 1m1dA1 PHE 112 HB2 0.18 0.09 -0.03 -0.04 3.15 3.35 1m1dA1 PHE 112 HB3 -0.01 -0.06 -0.23 -0.04 3.06 2.71 1m1dA1 PHE 112 HD2 0.04 -0.02 -0.31 -0.04 7.28 6.95 1m1dA1 PHE 112 HE2 0.16 -0.03 -0.16 -0.04 7.38 7.32 1m1dA1 PHE 112 HZ 0.27 -0.00 -0.14 -0.04 7.32 7.41 1m1dA1 ARG 113 H 0.15 0.63 0.33 -0.55 8.46 9.02 1m1dA1 ARG 113 HA -0.34 0.30 1.07 -0.75 4.34 4.61 1m1dA1 ARG 113 HB2 -0.98 -0.01 -0.07 -0.04 1.90 0.80 1m1dA1 ARG 113 HB3 -0.18 -0.10 0.15 -0.04 1.80 1.64 1m1dA1 ARG 113 HG2 -0.83 -0.03 -0.30 -0.04 1.67 0.47 1m1dA1 ARG 113 HG3 -0.50 0.23 0.07 -0.04 1.67 1.44 1m1dA1 ARG 113 HD2 -0.36 -0.05 -0.07 -0.04 3.22 2.70 1m1dA1 ARG 113 HD3 -0.17 -0.03 -0.05 -0.04 3.22 2.93 1m1dA1 GLN 114 H -0.11 0.25 0.18 -0.55 8.47 8.25 1m1dA1 GLN 114 HA -0.02 0.09 0.78 -0.75 4.36 4.45 1m1dA1 GLN 114 HB2 -0.03 0.02 0.17 -0.04 2.15 2.28 1m1dA1 GLN 114 HB3 -0.06 0.00 -0.08 -0.04 2.02 1.84 1m1dA1 GLN 114 HG2 0.09 0.02 -0.07 -0.04 2.40 2.39 1m1dA1 GLN 114 HG3 0.44 -0.04 -0.06 -0.04 2.39 2.70 1m1dA1 GLN 114 HE21 0.09 0.03 -0.05 -0.04 6.97 7.00 1m1dA1 GLN 114 HE22 0.40 -0.04 -0.07 -0.04 7.69 7.95 1m1dA1 TYR 115 H -0.26 0.83 0.31 -0.55 8.29 8.62 1m1dA1 TYR 115 HA -0.27 0.15 0.88 -0.75 4.56 4.57 1m1dA1 TYR 115 HB2 -1.39 0.09 0.19 -0.04 3.06 1.91 1m1dA1 TYR 115 HB3 -0.50 -0.09 0.13 -0.04 2.98 2.48 1m1dA1 TYR 115 HD2 -0.48 -0.01 -0.03 -0.04 7.15 6.58 1m1dA1 TYR 115 HE2 0.02 -0.03 -0.06 -0.04 6.85 6.75 1m1dA1 LYS 116 H -0.12 0.25 -0.07 -0.55 8.42 7.92 1m1dA1 LYS 116 HA -0.05 0.08 0.42 -0.75 4.32 4.01 1m1dA1 LYS 116 HB2 -0.06 -0.01 0.11 -0.04 1.87 1.87 1m1dA1 LYS 116 HB3 -0.04 0.04 -0.05 -0.04 1.79 1.70 1m1dA1 LYS 116 HG2 -0.04 0.10 0.02 -0.04 1.46 1.50 1m1dA1 LYS 116 HG3 -0.06 -0.04 -0.05 -0.04 1.46 1.27 1m1dA1 LYS 116 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1m1dA1 LYS 116 HD3 -0.07 0.01 0.00 -0.04 1.68 1.58 1m1dA1 LYS 116 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.91 1m1dA1 LYS 116 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 1m1dA1 PRO 117 HA -0.01 0.11 0.52 -0.51 4.44 4.56 1m1dA1 PRO 117 HB2 -0.03 0.02 0.03 -0.04 2.28 2.26 1m1dA1 PRO 117 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 1m1dA1 PRO 117 HG2 -0.02 0.05 0.05 -0.04 2.03 2.07 1m1dA1 PRO 117 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1m1dA1 PRO 117 HD2 -0.03 0.06 0.00 -0.04 3.68 3.67 1m1dA1 PRO 117 HD3 -0.05 0.07 0.12 -0.04 3.65 3.76 1m1dA1 GLN 118 H 0.00 0.12 -0.26 -0.55 8.47 7.78 1m1dA1 GLN 118 HA 0.08 0.12 0.58 -0.75 4.36 4.38 1m1dA1 GLN 118 HB2 0.26 0.02 -0.00 -0.04 2.15 2.38 1m1dA1 GLN 118 HB3 0.30 -0.06 0.05 -0.04 2.02 2.27 1m1dA1 GLN 118 HG2 -0.01 0.07 0.06 -0.04 2.40 2.49 1m1dA1 GLN 118 HG3 -0.02 -0.05 -0.09 -0.04 2.39 2.19 1m1dA1 GLN 118 HE21 -0.89 -0.09 0.02 -0.04 6.97 5.97 1m1dA1 GLN 118 HE22 -0.61 0.50 0.12 -0.04 7.69 7.66 1m1dA1 ARG 119 H 0.03 0.23 -0.38 -0.55 8.46 7.79 1m1dA1 ARG 119 HA 0.02 0.11 0.37 -0.75 4.34 4.09 1m1dA1 ARG 119 HB2 0.15 0.11 0.10 -0.04 1.90 2.22 1m1dA1 ARG 119 HB3 0.05 -0.09 0.34 -0.04 1.80 2.06 1m1dA1 ARG 119 HG2 0.03 0.18 -0.06 -0.04 1.67 1.78 1m1dA1 ARG 119 HG3 0.06 -0.05 -0.13 -0.04 1.67 1.51 1m1dA1 ARG 119 HD2 -0.01 0.45 0.20 -0.04 3.22 3.83 1m1dA1 ARG 119 HD3 0.01 -0.07 0.06 -0.04 3.22 3.18 1m1dA1 PHE 120 H -0.03 0.43 0.02 -0.55 8.34 8.21 1m1dA1 PHE 120 HA 0.08 0.16 0.80 -0.75 4.62 4.91 1m1dA1 PHE 120 HB2 0.13 -0.04 -0.07 -0.04 3.15 3.13 1m1dA1 PHE 120 HB3 0.14 0.11 -0.31 -0.04 3.06 2.96 1m1dA1 PHE 120 HD2 0.06 0.05 -0.37 -0.04 7.28 6.98 1m1dA1 PHE 120 HE2 -0.10 0.09 -0.17 -0.04 7.38 7.16 1m1dA1 PHE 120 HZ -0.43 0.00 -0.07 -0.04 7.32 6.77 1m1dA1 ALA 121 H 0.27 0.70 0.33 -0.55 8.40 9.15 1m1dA1 ALA 121 HA 0.05 0.21 1.12 -0.75 4.34 4.96 1m1dA1 ALA 121 HB3 0.14 0.00 -0.05 -0.04 1.41 1.47 1m1dA1 GLU 122 H 0.22 0.64 0.30 -0.55 8.60 9.22 1m1dA1 GLU 122 HA 0.26 0.18 0.80 -0.75 4.29 4.77 1m1dA1 GLU 122 HB2 0.43 -0.00 0.04 -0.04 2.09 2.53 1m1dA1 GLU 122 HB3 0.26 0.02 0.21 -0.04 1.99 2.43 1m1dA1 GLU 122 HG2 0.10 -0.01 -0.39 -0.04 2.34 2.00 1m1dA1 GLU 122 HG3 0.10 0.01 -0.07 -0.04 2.34 2.34 1m1dA1 VAL 123 H 0.15 0.75 0.35 -0.55 8.24 8.94 1m1dA1 VAL 123 HA 0.18 0.12 0.87 -0.75 4.13 4.55 1m1dA1 VAL 123 HB 0.12 -0.01 0.13 -0.04 2.12 2.32 1m1dA1 VAL 123 HG13 0.10 -0.02 -0.22 -0.04 0.97 0.79 1m1dA1 VAL 123 HG23 0.24 0.01 -0.13 -0.04 0.95 1.04 1m1dA1 ALA 124 H 0.06 0.43 0.30 -0.55 8.40 8.64 1m1dA1 ALA 124 HA -0.13 0.04 0.53 -0.75 4.34 4.03 1m1dA1 ALA 124 HB3 -0.34 -0.01 -0.04 -0.04 1.41 0.98 1m1dA1 PHE 125 H -0.08 0.42 0.19 -0.55 8.34 8.32 1m1dA1 PHE 125 HA -0.16 0.17 0.69 -0.75 4.62 4.56 1m1dA1 PHE 125 HB2 -1.37 -0.08 -0.05 -0.04 3.15 1.60 1m1dA1 PHE 125 HB3 -1.37 0.02 -0.05 -0.04 3.06 1.62 1m1dA1 PHE 125 HD2 -0.26 -0.01 -0.03 -0.04 7.28 6.94 1m1dA1 PHE 125 HE2 -0.15 -0.02 -0.03 -0.04 7.38 7.14 1m1dA1 PHE 125 HZ -0.07 0.03 -0.17 -0.04 7.32 7.07 1m1dA1 LEU 126 H 0.05 0.29 0.13 -0.55 8.37 8.29 1m1dA1 LEU 126 HA 0.23 0.29 0.96 -0.75 4.35 5.08 1m1dA1 LEU 126 HB2 0.15 0.04 -0.12 -0.04 1.64 1.67 1m1dA1 LEU 126 HB3 0.18 -0.05 0.02 -0.04 1.64 1.75 1m1dA1 LEU 126 HG -0.02 -0.01 -0.29 -0.04 1.64 1.27 1m1dA1 LEU 126 HD13 0.08 0.06 -0.02 -0.04 0.93 1.01 1m1dA1 LEU 126 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1m1dA1 ALA 127 H 0.28 0.56 0.31 -0.55 8.40 9.01 1m1dA1 ALA 127 HA 0.04 0.04 0.50 -0.75 4.34 4.17 1m1dA1 ALA 127 HB3 0.24 0.06 -0.14 -0.04 1.41 1.52 1m1dA1 VAL 128 H 0.01 0.28 0.19 -0.55 8.24 8.17 1m1dA1 VAL 128 HA 0.02 0.20 1.04 -0.75 4.13 4.64 1m1dA1 VAL 128 HB 0.00 -0.07 0.05 -0.04 2.12 2.06 1m1dA1 VAL 128 HG13 0.11 0.06 -0.20 -0.04 0.97 0.90 1m1dA1 VAL 128 HG23 0.04 -0.06 -0.16 -0.04 0.95 0.73 1m1dA1 THR 129 H 0.00 0.93 0.27 -0.55 8.28 8.93 1m1dA1 THR 129 HA -0.00 0.05 0.44 -0.75 4.39 4.13 1m1dA1 THR 129 HB -0.02 0.09 0.12 -0.04 4.32 4.46 1m1dA1 THR 129 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 1m1dA1 ALA 130 H 0.01 0.17 0.21 -0.55 8.40 8.24 1m1dA1 ALA 130 HA 0.00 0.07 0.43 -0.75 4.34 4.09 1m1dA1 ALA 130 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1m1dA1 ASN 131 H 0.01 0.07 -0.15 -0.55 8.53 7.92 1m1dA1 ASN 131 HA 0.00 0.11 0.44 -0.75 4.76 4.55 1m1dA1 ASN 131 HB2 0.01 -0.05 0.04 -0.04 2.88 2.84 1m1dA1 ASN 131 HB3 0.01 0.05 0.05 -0.04 2.79 2.86 1m1dA1 ASN 131 HD21 0.00 0.01 0.01 -0.04 7.03 7.01 1m1dA1 ASN 131 HD22 0.00 0.00 0.01 -0.04 7.74 7.71 1m1dA1 GLU 132 H 0.03 0.67 -0.40 -0.55 8.60 8.36 1m1dA1 GLU 132 HA 0.05 0.24 0.93 -0.75 4.29 4.75 1m1dA1 GLU 132 HB2 0.13 0.04 0.02 -0.04 2.09 2.24 1m1dA1 GLU 132 HB3 0.36 -0.07 0.11 -0.04 1.99 2.35 1m1dA1 GLU 132 HG2 0.05 -0.12 -0.38 -0.04 2.34 1.85 1m1dA1 GLU 132 HG3 0.06 -0.04 -0.05 -0.04 2.34 2.26 1m1dA1 GLN 133 H 0.00 0.40 -0.07 -0.55 8.47 8.25 1m1dA1 GLN 133 HA -0.02 -0.11 0.46 -0.75 4.36 3.93 1m1dA1 GLN 133 HB2 -0.02 0.17 0.09 -0.04 2.15 2.35 1m1dA1 GLN 133 HB3 -0.03 -0.12 0.11 -0.04 2.02 1.94 1m1dA1 GLN 133 HG2 -0.01 -0.12 -0.11 -0.04 2.40 2.13 1m1dA1 GLN 133 HG3 0.00 0.13 -0.27 -0.04 2.39 2.21 1m1dA1 GLN 133 HE21 0.01 -0.01 0.09 -0.04 6.97 7.01 1m1dA1 GLN 133 HE22 0.00 0.42 0.09 -0.04 7.69 8.17 1m1dA1 VAL 134 H -0.05 0.03 0.18 -0.55 8.24 7.86 1m1dA1 VAL 134 HA -0.03 -0.06 0.38 -0.75 4.13 3.66 1m1dA1 VAL 134 HB -0.04 0.24 0.02 -0.04 2.12 2.30 1m1dA1 VAL 134 HG13 -0.02 0.00 0.13 -0.04 0.97 1.04 1m1dA1 VAL 134 HG23 -0.02 -0.02 -0.08 -0.04 0.95 0.80 1m1dA1 ARG 135 H -0.20 -0.13 -0.08 -0.55 8.46 7.49 1m1dA1 ARG 135 HA -0.17 0.28 0.86 -0.75 4.34 4.55 1m1dA1 ARG 135 HB2 -0.99 -0.01 -0.02 -0.04 1.90 0.84 1m1dA1 ARG 135 HB3 -0.56 -0.00 0.12 -0.04 1.80 1.31 1m1dA1 ARG 135 HG2 -0.17 0.01 -0.08 -0.04 1.67 1.40 1m1dA1 ARG 135 HG3 -0.20 0.24 -0.48 -0.04 1.67 1.19 1m1dA1 ARG 135 HD2 -0.26 0.04 0.01 -0.04 3.22 2.97 1m1dA1 ARG 135 HD3 -0.19 -0.06 -0.00 -0.04 3.22 2.93 1m1dA1 GLY 136 H -0.10 -0.07 0.08 -0.55 8.43 7.80 1m1dA1 GLY 136 HA2 0.04 0.00 0.31 -0.51 4.01 3.85 1m1dA1 GLY 136 HA3 0.01 0.32 0.62 -0.51 4.01 4.44 1m1dA1 TYR 137 H -0.11 0.07 -0.09 -0.55 8.29 7.61 1m1dA1 TYR 137 HA 0.08 0.20 0.45 -0.75 4.56 4.54 1m1dA1 TYR 137 HB2 0.01 -0.03 0.04 -0.04 3.06 3.05 1m1dA1 TYR 137 HB3 0.02 0.02 -0.05 -0.04 2.98 2.93 1m1dA1 TYR 137 HD2 0.01 -0.01 -0.12 -0.04 7.15 7.00 1m1dA1 TYR 137 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.81 1m1dA1 GLY 138 H 0.13 0.02 -0.04 -0.55 8.43 7.99 1m1dA1 GLY 138 HA2 0.12 0.12 0.35 -0.51 4.01 4.09 1m1dA1 GLY 138 HA3 0.06 0.07 0.23 -0.51 4.01 3.86 1m1dA1 THR 139 H 0.18 -0.00 -0.41 -0.55 8.28 7.50 1m1dA1 THR 139 HA 0.15 0.13 0.40 -0.75 4.39 4.31 1m1dA1 THR 139 HB 0.11 0.11 0.07 -0.04 4.32 4.57 1m1dA1 THR 139 HG23 0.07 0.04 -0.07 -0.04 1.22 1.21 1m1dA1 ARG 140 H 0.20 0.36 -0.19 -0.55 8.46 8.27 1m1dA1 ARG 140 HA 0.13 0.09 0.37 -0.75 4.34 4.18 1m1dA1 ARG 140 HB2 0.31 0.02 0.14 -0.04 1.90 2.34 1m1dA1 ARG 140 HB3 0.35 -0.01 0.00 -0.04 1.80 2.09 1m1dA1 ARG 140 HG2 0.16 -0.01 0.03 -0.04 1.67 1.80 1m1dA1 ARG 140 HG3 0.19 0.25 0.14 -0.04 1.67 2.20 1m1dA1 ARG 140 HD2 0.19 0.01 -0.03 -0.04 3.22 3.35 1m1dA1 ARG 140 HD3 0.33 -0.06 -0.09 -0.04 3.22 3.36 1m1dA1 LEU 141 H 0.24 0.53 -0.28 -0.55 8.37 8.32 1m1dA1 LEU 141 HA 0.32 0.03 0.29 -0.75 4.35 4.24 1m1dA1 LEU 141 HB2 0.25 0.00 -0.02 -0.04 1.64 1.83 1m1dA1 LEU 141 HB3 0.18 0.06 0.08 -0.04 1.64 1.92 1m1dA1 LEU 141 HG 0.12 0.01 -0.33 -0.04 1.64 1.41 1m1dA1 LEU 141 HD13 0.22 -0.00 -0.18 -0.04 0.93 0.93 1m1dA1 LEU 141 HD23 0.11 -0.04 -0.27 -0.04 0.89 0.65 1m1dA1 MET 142 H 0.18 0.51 -0.20 -0.55 8.47 8.40 1m1dA1 MET 142 HA 0.22 -0.01 0.32 -0.75 4.52 4.29 1m1dA1 MET 142 HB2 0.21 0.01 0.09 -0.04 2.15 2.42 1m1dA1 MET 142 HB3 0.13 0.11 0.12 -0.04 2.03 2.35 1m1dA1 MET 142 HG2 0.20 0.03 -0.03 -0.04 2.63 2.79 1m1dA1 MET 142 HG3 0.17 0.02 -0.16 -0.04 2.56 2.55 1m1dA1 MET 142 HE3 0.25 -0.01 -0.09 -0.04 2.10 2.21 1m1dA1 ASN 143 H 0.09 0.57 -0.18 -0.55 8.53 8.46 1m1dA1 ASN 143 HA 0.01 0.03 0.44 -0.75 4.76 4.48 1m1dA1 ASN 143 HB2 0.05 0.04 0.14 -0.04 2.88 3.08 1m1dA1 ASN 143 HB3 0.08 0.21 0.08 -0.04 2.79 3.12 1m1dA1 ASN 143 HD21 0.08 -0.06 -0.01 -0.04 7.03 7.00 1m1dA1 ASN 143 HD22 0.08 -0.03 -0.02 -0.04 7.74 7.73 1m1dA1 LYS 144 H -0.05 0.49 -0.29 -0.55 8.42 8.02 1m1dA1 LYS 144 HA -0.16 -0.00 0.41 -0.75 4.32 3.81 1m1dA1 LYS 144 HB2 -0.68 0.11 0.07 -0.04 1.87 1.33 1m1dA1 LYS 144 HB3 -0.29 0.09 0.05 -0.04 1.79 1.60 1m1dA1 LYS 144 HG2 -1.02 -0.04 -0.07 -0.04 1.46 0.28 1m1dA1 LYS 144 HG3 -0.26 -0.04 -0.06 -0.04 1.46 1.05 1m1dA1 LYS 144 HD2 -0.25 -0.03 0.02 -0.04 1.69 1.38 1m1dA1 LYS 144 HD3 -0.67 0.03 -0.04 -0.04 1.68 0.96 1m1dA1 LYS 144 HE2 -0.13 -0.01 -0.03 -0.04 2.99 2.78 1m1dA1 LYS 144 HE3 -0.23 -0.02 -0.04 -0.04 2.99 2.65 1m1dA1 PHE 145 H 0.12 0.52 -0.20 -0.55 8.34 8.22 1m1dA1 PHE 145 HA -0.09 -0.01 0.41 -0.75 4.62 4.18 1m1dA1 PHE 145 HB2 -0.02 -0.00 0.02 -0.04 3.15 3.11 1m1dA1 PHE 145 HB3 -0.04 0.14 0.12 -0.04 3.06 3.24 1m1dA1 PHE 145 HD2 -0.15 0.01 -0.08 -0.04 7.28 7.02 1m1dA1 PHE 145 HE2 -1.34 0.00 -0.14 -0.04 7.38 5.86 1m1dA1 PHE 145 HZ -0.50 -0.02 -0.20 -0.04 7.32 6.57 1m1dA1 LYS 146 H -0.11 0.68 -0.10 -0.55 8.42 8.34 1m1dA1 LYS 146 HA -0.55 0.01 0.35 -0.75 4.32 3.38 1m1dA1 LYS 146 HB2 -0.63 0.09 0.14 -0.04 1.87 1.42 1m1dA1 LYS 146 HB3 -1.49 -0.02 -0.03 -0.04 1.79 0.21 1m1dA1 LYS 146 HG2 -0.36 -0.04 -0.05 -0.04 1.46 0.96 1m1dA1 LYS 146 HG3 -0.13 0.17 0.02 -0.04 1.46 1.49 1m1dA1 LYS 146 HD2 -0.12 -0.03 -0.09 -0.04 1.69 1.41 1m1dA1 LYS 146 HD3 -0.52 -0.03 -0.03 -0.04 1.68 1.06 1m1dA1 LYS 146 HE2 -0.12 -0.02 -0.07 -0.04 2.99 2.74 1m1dA1 LYS 146 HE3 0.09 -0.09 -0.07 -0.04 2.99 2.88 1m1dA1 ASP 147 H -0.18 0.47 -0.34 -0.55 8.40 7.80 1m1dA1 ASP 147 HA -0.00 0.03 0.34 -0.75 4.63 4.25 1m1dA1 ASP 147 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1m1dA1 ASP 147 HB3 -0.04 0.16 0.13 -0.04 2.70 2.90 1m1dA1 HIS 148 H -0.05 0.41 -0.27 -0.55 8.41 7.96 1m1dA1 HIS 148 HA -0.09 0.02 0.34 -0.75 4.63 4.15 1m1dA1 HIS 148 HB2 -0.06 0.02 0.07 -0.04 3.26 3.26 1m1dA1 HIS 148 HB3 -0.17 0.09 0.07 -0.04 3.20 3.15 1m1dA1 HIS 148 HD2 0.02 -0.00 -0.14 -0.04 6.97 6.80 1m1dA1 HIS 148 HE1 0.04 -0.00 -0.05 -0.04 7.75 7.69 1m1dA1 MET 149 H -0.43 0.60 -0.16 -0.55 8.47 7.93 1m1dA1 MET 149 HA -0.42 -0.03 0.37 -0.75 4.52 3.68 1m1dA1 MET 149 HB2 -0.55 0.11 0.09 -0.04 2.15 1.77 1m1dA1 MET 149 HB3 -0.41 -0.01 -0.09 -0.04 2.03 1.48 1m1dA1 MET 149 HG2 -1.44 0.19 -0.03 -0.04 2.63 1.31 1m1dA1 MET 149 HG3 -1.03 -0.04 -0.14 -0.04 2.56 1.30 1m1dA1 MET 149 HE3 -0.33 -0.01 -0.19 -0.04 2.10 1.53 1m1dA1 GLN 150 H -0.27 0.66 -0.19 -0.55 8.47 8.12 1m1dA1 GLN 150 HA -0.19 0.10 0.33 -0.75 4.36 3.84 1m1dA1 GLN 150 HB2 -0.11 0.05 0.10 -0.04 2.15 2.15 1m1dA1 GLN 150 HB3 -0.06 0.12 0.14 -0.04 2.02 2.17 1m1dA1 GLN 150 HG2 -0.07 -0.04 -0.01 -0.04 2.40 2.25 1m1dA1 GLN 150 HG3 -0.10 -0.01 0.00 -0.04 2.39 2.25 1m1dA1 GLN 150 HE21 0.01 0.22 -0.06 -0.04 6.97 7.10 1m1dA1 GLN 150 HE22 0.04 0.56 0.05 -0.04 7.69 8.30 1m1dA1 LYS 151 H -0.15 0.36 -0.30 -0.55 8.42 7.78 1m1dA1 LYS 151 HA -0.06 0.07 0.56 -0.75 4.32 4.14 1m1dA1 LYS 151 HB2 -0.07 0.06 0.11 -0.04 1.87 1.93 1m1dA1 LYS 151 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.73 1m1dA1 LYS 151 HG2 -0.00 -0.04 0.03 -0.04 1.46 1.41 1m1dA1 LYS 151 HG3 -0.02 0.13 0.03 -0.04 1.46 1.56 1m1dA1 LYS 151 HD2 0.04 -0.02 -0.08 -0.04 1.69 1.59 1m1dA1 LYS 151 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 1m1dA1 LYS 151 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 1m1dA1 LYS 151 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1m1dA1 GLN 152 H -0.25 0.40 -0.41 -0.55 8.47 7.67 1m1dA1 GLN 152 HA -0.14 0.09 0.76 -0.75 4.36 4.32 1m1dA1 GLN 152 HB2 -0.28 0.03 0.10 -0.04 2.15 1.96 1m1dA1 GLN 152 HB3 -0.16 -0.10 0.10 -0.04 2.02 1.82 1m1dA1 GLN 152 HG2 -0.70 0.18 -0.08 -0.04 2.40 1.75 1m1dA1 GLN 152 HG3 -0.55 -0.11 -0.09 -0.04 2.39 1.59 1m1dA1 GLN 152 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 1m1dA1 GLN 152 HE22 -0.15 0.05 -0.17 -0.04 7.69 7.39 1m1dA1 ASN 153 H -0.13 0.34 -0.40 -0.55 8.53 7.79 1m1dA1 ASN 153 HA -0.10 0.09 0.27 -0.75 4.76 4.27 1m1dA1 ASN 153 HB2 -0.06 0.23 0.20 -0.04 2.88 3.21 1m1dA1 ASN 153 HB3 -0.04 -0.08 0.21 -0.04 2.79 2.84 1m1dA1 ASN 153 HD21 -0.02 -0.05 -0.07 -0.04 7.03 6.84 1m1dA1 ASN 153 HD22 -0.03 0.00 -0.09 -0.04 7.74 7.58 1m1dA1 ILE 154 H -0.17 0.56 -0.14 -0.55 8.25 7.94 1m1dA1 ILE 154 HA -0.06 0.04 0.56 -0.75 4.18 3.96 1m1dA1 ILE 154 HB -0.23 -0.06 -0.06 -0.04 1.89 1.49 1m1dA1 ILE 154 HG12 -0.15 0.09 -0.25 -0.04 1.49 1.13 1m1dA1 ILE 154 HG13 -0.15 -0.09 -0.16 -0.04 1.21 0.78 1m1dA1 ILE 154 HG23 -0.07 -0.05 -0.33 -0.04 0.93 0.43 1m1dA1 ILE 154 HD13 -0.06 0.01 -0.30 -0.04 0.88 0.48 1m1dA1 GLU 155 H -0.02 0.59 0.30 -0.55 8.60 8.93 1m1dA1 GLU 155 HA -0.36 0.22 0.87 -0.75 4.29 4.27 1m1dA1 GLU 155 HB2 -0.03 0.10 0.17 -0.04 2.09 2.29 1m1dA1 GLU 155 HB3 -0.38 -0.10 0.11 -0.04 1.99 1.58 1m1dA1 GLU 155 HG2 -0.14 0.01 -0.05 -0.04 2.34 2.12 1m1dA1 GLU 155 HG3 -0.05 0.11 -0.02 -0.04 2.34 2.34 1m1dA1 TYR 156 H 0.11 0.35 0.33 -0.55 8.29 8.52 1m1dA1 TYR 156 HA -0.07 0.34 1.12 -0.75 4.56 5.20 1m1dA1 TYR 156 HB2 0.11 0.00 0.05 -0.04 3.06 3.18 1m1dA1 TYR 156 HB3 -0.01 -0.04 -0.03 -0.04 2.98 2.86 1m1dA1 TYR 156 HD2 0.06 0.08 -0.08 -0.04 7.15 7.16 1m1dA1 TYR 156 HE2 0.05 -0.00 -0.04 -0.04 6.85 6.82 1m1dA1 LEU 157 H 0.03 0.50 0.34 -0.55 8.37 8.69 1m1dA1 LEU 157 HA 0.18 0.24 1.01 -0.75 4.35 5.03 1m1dA1 LEU 157 HB2 -0.18 -0.07 0.12 -0.04 1.64 1.47 1m1dA1 LEU 157 HB3 0.30 0.01 0.02 -0.04 1.64 1.94 1m1dA1 LEU 157 HG -0.17 0.05 -0.28 -0.04 1.64 1.20 1m1dA1 LEU 157 HD13 0.07 -0.01 -0.14 -0.04 0.93 0.81 1m1dA1 LEU 157 HD23 -0.08 0.03 -0.17 -0.04 0.89 0.63 1m1dA1 LEU 158 H 0.21 0.67 0.36 -0.55 8.37 9.07 1m1dA1 LEU 158 HA -0.08 0.33 1.13 -0.75 4.35 4.98 1m1dA1 LEU 158 HB2 -0.03 -0.04 -0.01 -0.04 1.64 1.52 1m1dA1 LEU 158 HB3 -0.41 -0.02 0.01 -0.04 1.64 1.18 1m1dA1 LEU 158 HG -0.26 -0.04 -0.30 -0.04 1.64 1.00 1m1dA1 LEU 158 HD13 -1.03 -0.00 -0.13 -0.04 0.93 -0.27 1m1dA1 LEU 158 HD23 -0.47 0.03 -0.01 -0.04 0.89 0.40 1m1dA1 THR 159 H -0.25 0.49 0.33 -0.55 8.28 8.29 1m1dA1 THR 159 HA -0.11 0.09 0.58 -0.75 4.39 4.19 1m1dA1 THR 159 HB 0.01 0.06 -0.39 -0.04 4.32 3.97 1m1dA1 THR 159 HG23 -0.62 -0.01 -0.22 -0.04 1.22 0.33 1m1dA1 TYR 160 H -0.04 0.29 0.03 -0.55 8.29 8.02 1m1dA1 TYR 160 HA -0.14 0.14 0.38 -0.75 4.56 4.19 1m1dA1 TYR 160 HB2 -0.21 0.05 0.16 -0.04 3.06 3.02 1m1dA1 TYR 160 HB3 0.02 0.00 -0.01 -0.04 2.98 2.96 1m1dA1 TYR 160 HD2 -0.18 0.14 -0.17 -0.04 7.15 6.89 1m1dA1 TYR 160 HE2 -0.10 0.04 -0.11 -0.04 6.85 6.63 1m1dA1 ALA 161 H -0.26 0.59 -0.06 -0.55 8.40 8.13 1m1dA1 ALA 161 HA -0.28 0.04 0.45 -0.75 4.34 3.80 1m1dA1 ALA 161 HB3 -0.46 0.02 -0.05 -0.04 1.41 0.88 1m1dA1 ASP 162 H 0.13 0.14 0.12 -0.55 8.40 8.24 1m1dA1 ASP 162 HA 0.01 0.22 0.50 -0.75 4.63 4.61 1m1dA1 ASP 162 HB2 0.08 0.11 0.16 -0.04 2.71 3.02 1m1dA1 ASP 162 HB3 0.12 -0.12 0.12 -0.04 2.70 2.77 1m1dA1 ASN 163 H -0.06 0.62 0.37 -0.55 8.53 8.91 1m1dA1 ASN 163 HA 0.09 0.04 0.36 -0.75 4.76 4.50 1m1dA1 ASN 163 HB2 -0.11 -0.01 0.14 -0.04 2.88 2.86 1m1dA1 ASN 163 HB3 0.14 -0.01 0.08 -0.04 2.79 2.96 1m1dA1 ASN 163 HD21 0.00 0.03 -0.13 -0.04 7.03 6.90 1m1dA1 ASN 163 HD22 -0.03 -0.06 0.03 -0.04 7.74 7.64 1m1dA1 PHE 164 H 0.05 0.06 -0.48 -0.55 8.34 7.41 1m1dA1 PHE 164 HA 0.05 0.17 0.60 -0.75 4.62 4.68 1m1dA1 PHE 164 HB2 0.04 0.01 0.03 -0.04 3.15 3.19 1m1dA1 PHE 164 HB3 0.03 0.03 0.15 -0.04 3.06 3.23 1m1dA1 PHE 164 HD2 0.03 0.01 -0.20 -0.04 7.28 7.07 1m1dA1 PHE 164 HE2 0.02 0.02 -0.01 -0.04 7.38 7.37 1m1dA1 PHE 164 HZ 0.01 0.02 0.01 -0.04 7.32 7.31 1m1dA1 ALA 165 H 0.21 0.93 -0.17 -0.55 8.40 8.81 1m1dA1 ALA 165 HA 0.16 0.19 0.93 -0.75 4.34 4.88 1m1dA1 ALA 165 HB3 0.17 0.00 0.05 -0.04 1.41 1.59 1m1dA1 ILE 166 H 0.19 0.34 -0.08 -0.55 8.25 8.15 1m1dA1 ILE 166 HA 0.25 0.04 0.29 -0.75 4.18 4.00 1m1dA1 ILE 166 HB 0.12 0.06 0.05 -0.04 1.89 2.09 1m1dA1 ILE 166 HG12 0.07 -0.00 -0.11 -0.04 1.49 1.41 1m1dA1 ILE 166 HG13 0.12 0.08 -0.12 -0.04 1.21 1.25 1m1dA1 ILE 166 HG23 0.09 0.01 -0.16 -0.04 0.93 0.83 1m1dA1 ILE 166 HD13 0.07 0.02 -0.01 -0.04 0.88 0.92 1m1dA1 GLY 167 H 0.14 0.15 -0.36 -0.55 8.43 7.81 1m1dA1 GLY 167 HA2 0.08 0.09 0.37 -0.51 4.01 4.04 1m1dA1 GLY 167 HA3 0.09 0.08 0.21 -0.51 4.01 3.88 1m1dA1 TYR 168 H 0.20 0.27 -0.30 -0.55 8.29 7.90 1m1dA1 TYR 168 HA -0.04 0.06 0.45 -0.75 4.56 4.28 1m1dA1 TYR 168 HB2 -0.08 -0.05 0.08 -0.04 3.06 2.97 1m1dA1 TYR 168 HB3 -0.15 0.18 0.17 -0.04 2.98 3.13 1m1dA1 TYR 168 HD2 -0.75 -0.00 -0.12 -0.04 7.15 6.24 1m1dA1 TYR 168 HE2 -0.50 -0.08 -0.22 -0.04 6.85 6.01 1m1dA1 PHE 169 H 0.20 0.35 -0.13 -0.55 8.34 8.21 1m1dA1 PHE 169 HA -0.38 0.07 0.37 -0.75 4.62 3.92 1m1dA1 PHE 169 HB2 -0.07 0.06 0.06 -0.04 3.15 3.16 1m1dA1 PHE 169 HB3 -0.29 0.00 -0.11 -0.04 3.06 2.62 1m1dA1 PHE 169 HD2 -0.87 0.05 -0.16 -0.04 7.28 6.26 1m1dA1 PHE 169 HE2 -0.15 -0.03 -0.09 -0.04 7.38 7.08 1m1dA1 PHE 169 HZ -0.02 0.01 -0.11 -0.04 7.32 7.17 1m1dA1 LYS 170 H 0.12 0.54 -0.16 -0.55 8.42 8.37 1m1dA1 LYS 170 HA 0.15 0.28 0.43 -0.75 4.32 4.43 1m1dA1 LYS 170 HB2 0.07 0.06 0.14 -0.04 1.87 2.10 1m1dA1 LYS 170 HB3 0.06 -0.02 0.02 -0.04 1.79 1.82 1m1dA1 LYS 170 HG2 0.09 0.08 0.05 -0.04 1.46 1.65 1m1dA1 LYS 170 HG3 0.10 0.05 0.01 -0.04 1.46 1.58 1m1dA1 LYS 170 HD2 0.06 -0.04 -0.05 -0.04 1.69 1.62 1m1dA1 LYS 170 HD3 0.05 0.00 0.01 -0.04 1.68 1.70 1m1dA1 LYS 170 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 1m1dA1 LYS 170 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.95 1m1dA1 LYS 171 H -0.03 0.34 -0.35 -0.55 8.42 7.82 1m1dA1 LYS 171 HA 0.01 0.04 0.41 -0.75 4.32 4.02 1m1dA1 LYS 171 HB2 -0.13 0.12 0.11 -0.04 1.87 1.92 1m1dA1 LYS 171 HB3 -0.04 -0.07 0.11 -0.04 1.79 1.75 1m1dA1 LYS 171 HG2 0.01 -0.04 0.03 -0.04 1.46 1.41 1m1dA1 LYS 171 HG3 0.00 0.34 0.13 -0.04 1.46 1.90 1m1dA1 LYS 171 HD2 0.02 -0.06 -0.00 -0.04 1.69 1.60 1m1dA1 LYS 171 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1m1dA1 LYS 171 HE2 0.02 0.01 0.00 -0.04 2.99 2.98 1m1dA1 LYS 171 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1m1dA1 GLN 172 H -0.04 0.34 -0.67 -0.55 8.47 7.55 1m1dA1 GLN 172 HA 0.01 0.13 0.80 -0.75 4.36 4.55 1m1dA1 GLN 172 HB2 0.13 0.03 0.06 -0.04 2.15 2.33 1m1dA1 GLN 172 HB3 0.14 -0.05 0.11 -0.04 2.02 2.18 1m1dA1 GLN 172 HG2 -1.03 0.37 -0.04 -0.04 2.40 1.66 1m1dA1 GLN 172 HG3 -0.70 -0.11 -0.09 -0.04 2.39 1.45 1m1dA1 GLN 172 HE21 -0.12 -0.06 -0.12 -0.04 6.97 6.63 1m1dA1 GLN 172 HE22 -0.67 0.06 -0.11 -0.04 7.69 6.92 1m1dA1 GLY 173 H 0.12 0.46 -0.25 -0.55 8.43 8.21 1m1dA1 GLY 173 HA2 0.10 0.00 0.32 -0.51 4.01 3.92 1m1dA1 GLY 173 HA3 0.08 0.09 0.59 -0.51 4.01 4.26 1m1dA1 PHE 174 H 0.48 0.37 -0.09 -0.55 8.34 8.54 1m1dA1 PHE 174 HA 0.06 0.30 0.62 -0.75 4.62 4.85 1m1dA1 PHE 174 HB2 0.17 -0.08 -0.27 -0.04 3.15 2.92 1m1dA1 PHE 174 HB3 0.03 -0.07 -0.19 -0.04 3.06 2.80 1m1dA1 PHE 174 HD2 0.05 0.04 -0.41 -0.04 7.28 6.91 1m1dA1 PHE 174 HE2 0.11 0.01 -0.23 -0.04 7.38 7.23 1m1dA1 PHE 174 HZ 0.25 -0.02 -0.15 -0.04 7.32 7.36 1m1dA1 THR 175 H 0.12 0.55 0.43 -0.55 8.28 8.82 1m1dA1 THR 175 HA 0.08 0.15 0.88 -0.75 4.39 4.74 1m1dA1 THR 175 HB 0.05 0.10 -0.03 -0.04 4.32 4.39 1m1dA1 THR 175 HG23 0.03 0.09 0.08 -0.04 1.22 1.37 1m1dA1 LYS 176 H 0.01 0.14 0.18 -0.55 8.42 8.20 1m1dA1 LYS 176 HA -0.04 0.29 0.69 -0.75 4.32 4.50 1m1dA1 LYS 176 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.87 1m1dA1 LYS 176 HB3 -0.06 0.02 0.12 -0.04 1.79 1.84 1m1dA1 LYS 176 HG2 -0.01 0.09 -0.03 -0.04 1.46 1.47 1m1dA1 LYS 176 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1m1dA1 LYS 176 HD2 0.00 -0.01 0.01 -0.04 1.69 1.66 1m1dA1 LYS 176 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 1m1dA1 LYS 176 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 1m1dA1 LYS 176 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 1m1dA1 GLU 177 H -0.03 -0.04 -0.15 -0.55 8.60 7.83 1m1dA1 GLU 177 HA -0.20 0.07 0.52 -0.75 4.29 3.93 1m1dA1 GLU 177 HB2 -0.02 -0.03 0.05 -0.04 2.09 2.05 1m1dA1 GLU 177 HB3 -0.03 0.11 -0.09 -0.04 1.99 1.93 1m1dA1 GLU 177 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1m1dA1 GLU 177 HG3 -0.06 0.04 0.00 -0.04 2.34 2.28 1m1dA1 HIS 178 H -0.24 0.13 0.16 -0.55 8.41 7.91 1m1dA1 HIS 178 HA -0.03 0.06 0.60 -0.75 4.63 4.51 1m1dA1 HIS 178 HB2 0.07 -0.02 0.11 -0.04 3.26 3.38 1m1dA1 HIS 178 HB3 0.17 0.04 -0.02 -0.04 3.20 3.34 1m1dA1 HIS 178 HD2 -0.11 0.03 -0.26 -0.04 6.97 6.59 1m1dA1 HIS 178 HE1 0.11 -0.03 0.02 -0.04 7.75 7.81 1m1dA1 ARG 179 H 0.02 -0.00 0.15 -0.55 8.46 8.07 1m1dA1 ARG 179 HA 0.01 0.20 0.88 -0.75 4.34 4.68 1m1dA1 ARG 179 HB2 0.03 -0.01 -0.00 -0.04 1.90 1.87 1m1dA1 ARG 179 HB3 0.00 0.00 -0.02 -0.04 1.80 1.75 1m1dA1 ARG 179 HG2 0.01 0.04 -0.20 -0.04 1.67 1.47 1m1dA1 ARG 179 HG3 0.02 -0.00 -0.67 -0.04 1.67 0.97 1m1dA1 ARG 179 HD2 0.03 0.02 -0.08 -0.04 3.22 3.15 1m1dA1 ARG 179 HD3 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1m1dA1 MET 180 H -0.21 -0.07 0.10 -0.55 8.47 7.74 1m1dA1 MET 180 HA -0.25 0.17 0.51 -0.75 4.52 4.19 1m1dA1 MET 180 HB2 -0.73 0.11 0.07 -0.04 2.15 1.55 1m1dA1 MET 180 HB3 -1.64 -0.03 0.05 -0.04 2.03 0.37 1m1dA1 MET 180 HG2 -0.26 -0.13 -0.04 -0.04 2.63 2.16 1m1dA1 MET 180 HG3 -0.08 0.15 -0.39 -0.04 2.56 2.20 1m1dA1 MET 180 HE3 -0.05 0.04 -0.07 -0.04 2.10 1.98 1m1dA1 PRO 181 HA -0.09 0.02 0.43 -0.51 4.44 4.28 1m1dA1 PRO 181 HB2 -0.09 -0.02 0.10 -0.04 2.28 2.22 1m1dA1 PRO 181 HB3 -0.08 0.01 0.10 -0.04 2.02 2.00 1m1dA1 PRO 181 HG2 -0.03 0.08 0.10 -0.04 2.03 2.14 1m1dA1 PRO 181 HG3 -0.04 0.07 0.11 -0.04 2.03 2.13 1m1dA1 PRO 181 HD2 -0.08 0.13 0.19 -0.04 3.68 3.87 1m1dA1 PRO 181 HD3 -0.06 0.19 0.24 -0.04 3.65 3.97 1m1dA1 GLN 182 H -0.19 0.16 0.18 -0.55 8.47 8.07 1m1dA1 GLN 182 HA -0.92 0.13 0.51 -0.75 4.36 3.33 1m1dA1 GLN 182 HB2 -0.37 0.00 0.09 -0.04 2.15 1.84 1m1dA1 GLN 182 HB3 -0.99 -0.02 0.06 -0.04 2.02 1.03 1m1dA1 GLN 182 HG2 0.11 -0.00 0.00 -0.04 2.40 2.46 1m1dA1 GLN 182 HG3 -0.04 0.11 0.02 -0.04 2.39 2.44 1m1dA1 GLN 182 HE21 0.04 0.01 -0.00 -0.04 6.97 6.98 1m1dA1 GLN 182 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.64 1m1dA1 GLU 183 H -0.28 0.10 -0.14 -0.55 8.60 7.74 1m1dA1 GLU 183 HA -0.31 0.09 0.38 -0.75 4.29 3.70 1m1dA1 GLU 183 HB2 -0.11 0.07 0.06 -0.04 2.09 2.08 1m1dA1 GLU 183 HB3 -0.15 -0.03 0.07 -0.04 1.99 1.83 1m1dA1 GLU 183 HG2 -0.09 0.10 -0.28 -0.04 2.34 2.03 1m1dA1 GLU 183 HG3 -0.07 0.03 -0.06 -0.04 2.34 2.20 1m1dA1 LYS 184 H -0.26 0.16 -0.66 -0.55 8.42 7.10 1m1dA1 LYS 184 HA -0.05 0.06 0.28 -0.75 4.32 3.86 1m1dA1 LYS 184 HB2 -0.12 0.23 0.03 -0.04 1.87 1.97 1m1dA1 LYS 184 HB3 0.02 -0.01 -0.09 -0.04 1.79 1.67 1m1dA1 LYS 184 HG2 -0.07 -0.13 -0.02 -0.04 1.46 1.21 1m1dA1 LYS 184 HG3 -0.00 0.07 0.03 -0.04 1.46 1.52 1m1dA1 LYS 184 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1m1dA1 LYS 184 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.49 1m1dA1 LYS 184 HE2 0.06 0.13 0.07 -0.04 2.99 3.20 1m1dA1 LYS 184 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.93 1m1dA1 TRP 185 H -0.58 0.17 -0.20 -0.55 7.97 6.82 1m1dA1 TRP 185 HA -0.05 0.23 0.91 -0.75 4.62 4.96 1m1dA1 TRP 185 HB2 -0.34 -0.10 -0.02 -0.04 3.23 2.72 1m1dA1 TRP 185 HB3 -1.07 0.02 -0.11 -0.04 3.23 2.03 1m1dA1 TRP 185 HD1 -0.50 0.05 -0.11 -0.04 7.22 6.62 1m1dA1 TRP 185 HE1 -0.36 0.03 -0.10 -0.04 10.20 9.73 1m1dA1 TRP 185 HE3 -0.11 -0.10 -0.46 -0.04 7.59 6.87 1m1dA1 TRP 185 HZ2 -0.82 -0.01 -0.02 -0.04 7.44 6.55 1m1dA1 TRP 185 HZ3 -0.08 -0.03 -0.06 -0.04 7.13 6.93 1m1dA1 TRP 185 HH2 -0.27 0.00 -0.02 -0.04 7.19 6.86 1m1dA1 LYS 186 H -0.80 0.54 0.06 -0.55 8.42 7.66 1m1dA1 LYS 186 HA -0.09 -0.06 0.40 -0.75 4.32 3.82 1m1dA1 LYS 186 HB2 -0.94 0.11 0.08 -0.04 1.87 1.08 1m1dA1 LYS 186 HB3 -0.36 0.03 0.05 -0.04 1.79 1.47 1m1dA1 LYS 186 HG2 -0.25 -0.01 -0.07 -0.04 1.46 1.10 1m1dA1 LYS 186 HG3 -0.17 -0.02 -0.02 -0.04 1.46 1.21 1m1dA1 LYS 186 HD2 -0.17 -0.00 -0.02 -0.04 1.69 1.46 1m1dA1 LYS 186 HD3 -0.60 -0.01 0.01 -0.04 1.68 1.03 1m1dA1 LYS 186 HE2 -0.82 0.03 -0.10 -0.04 2.99 2.06 1m1dA1 LYS 186 HE3 -0.33 -0.01 -0.05 -0.04 2.99 2.56 1m1dA1 GLY 187 H 0.04 0.11 0.19 -0.55 8.43 8.22 1m1dA1 GLY 187 HA2 -0.10 -0.03 0.31 -0.51 4.01 3.68 1m1dA1 GLY 187 HA3 -0.28 0.14 0.57 -0.51 4.01 3.93 1m1dA1 TYR 188 H 0.12 0.49 -0.17 -0.55 8.29 8.19 1m1dA1 TYR 188 HA 0.03 0.17 0.92 -0.75 4.56 4.93 1m1dA1 TYR 188 HB2 -0.04 0.08 0.09 -0.04 3.06 3.14 1m1dA1 TYR 188 HB3 -0.50 -0.09 -0.03 -0.04 2.98 2.33 1m1dA1 TYR 188 HD2 -0.00 -0.06 -0.28 -0.04 7.15 6.77 1m1dA1 TYR 188 HE2 -0.01 0.02 -0.06 -0.04 6.85 6.75 1m1dA1 ILE 189 H 0.27 0.25 0.14 -0.55 8.25 8.36 1m1dA1 ILE 189 HA 0.21 0.11 0.59 -0.75 4.18 4.34 1m1dA1 ILE 189 HB 0.11 0.06 -0.05 -0.04 1.89 1.97 1m1dA1 ILE 189 HG12 0.35 0.13 0.04 -0.04 1.49 1.96 1m1dA1 ILE 189 HG13 0.24 -0.02 -0.12 -0.04 1.21 1.27 1m1dA1 ILE 189 HG23 0.24 -0.00 -0.06 -0.04 0.93 1.07 1m1dA1 ILE 189 HD13 -0.46 -0.01 -0.13 -0.04 0.88 0.24 1m1dA1 LYS 190 H 0.07 0.10 0.10 -0.55 8.42 8.13 1m1dA1 LYS 190 HA 0.02 0.10 0.50 -0.75 4.32 4.19 1m1dA1 LYS 190 HB2 -0.10 -0.03 0.05 -0.04 1.87 1.74 1m1dA1 LYS 190 HB3 0.00 0.03 -0.11 -0.04 1.79 1.67 1m1dA1 LYS 190 HG2 0.22 -0.00 -0.03 -0.04 1.46 1.61 1m1dA1 LYS 190 HG3 0.12 0.04 -0.03 -0.04 1.46 1.55 1m1dA1 LYS 190 HD2 0.15 0.05 0.02 -0.04 1.69 1.87 1m1dA1 LYS 190 HD3 0.12 -0.03 0.00 -0.04 1.68 1.73 1m1dA1 LYS 190 HE2 0.12 -0.02 -0.04 -0.04 2.99 3.01 1m1dA1 LYS 190 HE3 0.15 0.03 -0.03 -0.04 2.99 3.10 1m1dA1 ASP 191 H -0.12 0.16 0.11 -0.55 8.40 8.00 1m1dA1 ASP 191 HA -1.26 0.12 0.75 -0.75 4.63 3.49 1m1dA1 ASP 191 HB2 -0.19 -0.02 0.13 -0.04 2.71 2.58 1m1dA1 ASP 191 HB3 -0.44 0.05 -0.06 -0.04 2.70 2.21 1m1dA1 TYR 192 H -0.83 0.18 0.08 -0.55 8.29 7.16 1m1dA1 TYR 192 HA -0.17 0.11 0.74 -0.75 4.56 4.49 1m1dA1 TYR 192 HB2 -0.03 0.01 0.06 -0.04 3.06 3.06 1m1dA1 TYR 192 HB3 -0.05 -0.06 -0.10 -0.04 2.98 2.72 1m1dA1 TYR 192 HD2 -0.01 0.09 -0.07 -0.04 7.15 7.11 1m1dA1 TYR 192 HE2 0.12 0.16 0.03 -0.04 6.85 7.12 1m1dA1 ASP 193 H -0.03 0.16 0.13 -0.55 8.40 8.11 1m1dA1 ASP 193 HA -0.06 0.10 0.31 -0.75 4.63 4.22 1m1dA1 ASP 193 HB2 -0.06 0.04 0.17 -0.04 2.71 2.81 1m1dA1 ASP 193 HB3 -0.06 -0.12 0.17 -0.04 2.70 2.65 1m1dA1 GLY 194 H -0.06 0.07 -0.05 -0.55 8.43 7.85 1m1dA1 GLY 194 HA2 -0.04 0.16 0.51 -0.51 4.01 4.13 1m1dA1 GLY 194 HA3 -0.10 -0.05 0.37 -0.51 4.01 3.73 1m1dA1 GLY 195 H 0.04 0.58 -0.69 -0.55 8.43 7.81 1m1dA1 GLY 195 HA2 0.05 0.15 0.91 -0.51 4.01 4.62 1m1dA1 GLY 195 HA3 0.16 -0.02 -0.04 -0.51 4.01 3.60 1m1dA1 THR 196 H 0.05 0.71 0.15 -0.55 8.28 8.63 1m1dA1 THR 196 HA 0.11 0.17 0.95 -0.75 4.39 4.87 1m1dA1 THR 196 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1m1dA1 THR 196 HG23 0.00 0.05 -0.04 -0.04 1.22 1.19 1m1dA1 LEU 197 H -0.05 0.14 0.16 -0.55 8.37 8.06 1m1dA1 LEU 197 HA -0.78 0.11 0.55 -0.75 4.35 3.47 1m1dA1 LEU 197 HB2 -0.69 -0.02 0.12 -0.04 1.64 1.01 1m1dA1 LEU 197 HB3 -0.15 0.01 0.15 -0.04 1.64 1.61 1m1dA1 LEU 197 HG -0.50 0.06 -0.24 -0.04 1.64 0.93 1m1dA1 LEU 197 HD13 -1.13 0.01 -0.08 -0.04 0.93 -0.31 1m1dA1 LEU 197 HD23 -1.03 -0.01 -0.06 -0.04 0.89 -0.25 1m1dA1 MET 198 H -0.33 0.67 0.53 -0.55 8.47 8.79 1m1dA1 MET 198 HA -0.06 0.30 0.85 -0.75 4.52 4.86 1m1dA1 MET 198 HB2 -0.22 -0.07 0.02 -0.04 2.15 1.85 1m1dA1 MET 198 HB3 0.09 -0.04 -0.09 -0.04 2.03 1.95 1m1dA1 MET 198 HG2 -0.05 0.09 -0.28 -0.04 2.63 2.35 1m1dA1 MET 198 HG3 -0.15 0.19 -0.30 -0.04 2.56 2.26 1m1dA1 MET 198 HE3 0.10 0.01 -0.34 -0.04 2.10 1.83 1m1dA1 GLU 199 H 0.06 0.57 0.38 -0.55 8.60 9.06 1m1dA1 GLU 199 HA 0.03 0.35 1.12 -0.75 4.29 5.04 1m1dA1 GLU 199 HB2 -0.06 0.01 0.14 -0.04 2.09 2.14 1m1dA1 GLU 199 HB3 -0.17 -0.06 -0.11 -0.04 1.99 1.60 1m1dA1 GLU 199 HG2 0.00 0.16 0.02 -0.04 2.34 2.49 1m1dA1 GLU 199 HG3 0.02 -0.02 -0.12 -0.04 2.34 2.18 1m1dA1 CYS 200 H -0.20 0.54 0.38 -0.55 8.50 8.67 1m1dA1 CYS 200 HA -0.24 0.24 0.98 -0.75 4.58 4.80 1m1dA1 CYS 200 HB2 -2.24 -0.08 -0.31 -0.04 2.97 0.30 1m1dA1 CYS 200 HB3 -1.06 -0.09 0.01 -0.04 2.97 1.79 1m1dA1 TYR 201 H -0.02 0.20 0.18 -0.55 8.29 8.10 1m1dA1 TYR 201 HA -0.39 0.19 0.85 -0.75 4.56 4.46 1m1dA1 TYR 201 HB2 -0.08 -0.07 0.08 -0.04 3.06 2.95 1m1dA1 TYR 201 HB3 -0.24 -0.03 0.13 -0.04 2.98 2.80 1m1dA1 TYR 201 HD2 -0.87 -0.03 -0.04 -0.04 7.15 6.16 1m1dA1 TYR 201 HE2 -0.26 -0.06 -0.01 -0.04 6.85 6.47 1m1dA1 ILE 202 H -0.83 0.92 0.32 -0.55 8.25 8.11 1m1dA1 ILE 202 HA -0.40 0.03 0.62 -0.75 4.18 3.68 1m1dA1 ILE 202 HB -0.51 0.04 0.19 -0.04 1.89 1.57 1m1dA1 ILE 202 HG12 -0.36 -0.01 -0.40 -0.04 1.49 0.68 1m1dA1 ILE 202 HG13 -0.33 0.04 -0.41 -0.04 1.21 0.47 1m1dA1 ILE 202 HG23 -0.29 0.00 -0.23 -0.04 0.93 0.37 1m1dA1 ILE 202 HD13 -0.41 -0.01 -0.17 -0.04 0.88 0.26 1m1dA1 HIS 203 H -0.06 0.14 0.10 -0.55 8.41 8.05 1m1dA1 HIS 203 HA -0.32 0.10 0.51 -0.75 4.63 4.17 1m1dA1 HIS 203 HB2 -0.15 -0.02 0.13 -0.04 3.26 3.19 1m1dA1 HIS 203 HB3 -0.10 -0.08 0.04 -0.04 3.20 3.01 1m1dA1 HIS 203 HD2 0.16 -0.01 -0.01 -0.04 6.97 7.07 1m1dA1 HIS 203 HE1 0.07 0.02 0.03 -0.04 7.75 7.82 1m1dA1 PRO 204 HA -0.35 0.16 0.42 -0.51 4.44 4.16 1m1dA1 PRO 204 HB2 -1.38 0.01 0.00 -0.04 2.28 0.88 1m1dA1 PRO 204 HB3 -0.42 0.07 0.13 -0.04 2.02 1.77 1m1dA1 PRO 204 HG2 -0.29 -0.10 0.11 -0.04 2.03 1.70 1m1dA1 PRO 204 HG3 -0.15 0.04 0.09 -0.04 2.03 1.97 1m1dA1 PRO 204 HD2 0.01 -0.01 0.24 -0.04 3.68 3.87 1m1dA1 PRO 204 HD3 -0.22 0.26 0.29 -0.04 3.65 3.94 1m1dA1 TYR 205 H -0.15 0.02 -0.12 -0.55 8.29 7.48 1m1dA1 TYR 205 HA -0.02 0.35 1.04 -0.75 4.56 5.17 1m1dA1 TYR 205 HB2 -0.02 -0.05 0.01 -0.04 3.06 2.96 1m1dA1 TYR 205 HB3 -0.02 -0.00 0.12 -0.04 2.98 3.04 1m1dA1 TYR 205 HD2 -0.01 0.04 -0.06 -0.04 7.15 7.09 1m1dA1 TYR 205 HE2 -0.00 0.01 -0.04 -0.04 6.85 6.78 1m1dA1 VAL 206 H -0.07 0.16 -0.21 -0.55 8.24 7.56 1m1dA1 VAL 206 HA -0.08 0.09 0.55 -0.75 4.13 3.94 1m1dA1 VAL 206 HB -0.30 0.01 -0.00 -0.04 2.12 1.79 1m1dA1 VAL 206 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 1m1dA1 VAL 206 HG23 -0.71 0.04 -0.17 -0.04 0.95 0.08 1m1dA1 ASP 207 H -0.13 0.13 0.07 -0.55 8.40 7.93 1m1dA1 ASP 207 HA -0.03 0.18 0.74 -0.75 4.63 4.77 1m1dA1 ASP 207 HB2 -0.03 0.03 0.03 -0.04 2.71 2.71 1m1dA1 ASP 207 HB3 -0.05 -0.01 0.15 -0.04 2.70 2.75 1m1dA1 TYR 208 H 0.11 0.27 0.02 -0.55 8.29 8.14 1m1dA1 TYR 208 HA -0.02 0.11 0.52 -0.75 4.56 4.41 1m1dA1 TYR 208 HB2 -0.05 -0.02 0.04 -0.04 3.06 2.99 1m1dA1 TYR 208 HB3 -0.03 0.07 0.09 -0.04 2.98 3.07 1m1dA1 TYR 208 HD2 -0.04 0.04 -0.05 -0.04 7.15 7.06 1m1dA1 TYR 208 HE2 -0.06 0.15 -0.03 -0.04 6.85 6.88 1m1dA1 GLY 209 H 0.06 0.06 -0.34 -0.55 8.43 7.66 1m1dA1 GLY 209 HA2 0.03 0.14 0.48 -0.51 4.01 4.15 1m1dA1 GLY 209 HA3 0.01 -0.02 0.24 -0.51 4.01 3.74 1m1dA1 ARG 210 H 0.01 0.15 -0.01 -0.55 8.46 8.06 1m1dA1 ARG 210 HA 0.01 0.24 0.54 -0.75 4.34 4.37 1m1dA1 ARG 210 HB2 0.01 0.04 0.05 -0.04 1.90 1.96 1m1dA1 ARG 210 HB3 0.01 -0.00 0.02 -0.04 1.80 1.78 1m1dA1 ARG 210 HG2 0.01 -0.02 0.04 -0.04 1.67 1.66 1m1dA1 ARG 210 HG3 0.01 0.03 0.03 -0.04 1.67 1.71 1m1dA1 ARG 210 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1m1dA1 ARG 210 HD3 0.01 -0.01 0.00 -0.04 3.22 3.19