============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TRP 7 1.040 8.093 -12.240 -10.267 -99.200 -91.000 TRP6 7 1.020 8.733 -10.462 -8.787 -99.200 -91.000 HIS 18 0.900 13.538 -12.456 7.048 -99.200 -91.000 TYR 19 0.840 9.487 -12.634 0.122 -99.200 -91.000 HIS 34 0.900 -1.403 2.709 2.986 -99.200 -91.000 PHE 43 1.000 10.968 8.564 -2.806 -99.200 -91.000 TRP 47 1.040 11.745 7.868 8.059 -99.200 -91.000 TRP6 47 1.020 11.829 7.461 10.422 -99.200 -91.000 PHE 52 1.000 12.670 -2.251 3.925 -99.200 -91.000 HIS 61 0.900 5.022 7.619 13.323 -99.200 -91.000 TYR 63 0.840 2.315 1.851 12.815 -99.200 -91.000 PHE 64 1.000 8.687 4.682 8.993 -99.200 -91.000 HIS 69 0.900 12.924 -2.302 16.324 -99.200 -91.000 HIS 75 0.900 0.394 -8.802 -1.111 -99.200 -91.000 TYR 87 0.840 9.103 -2.753 -3.282 -99.200 -91.000 PHE 90 1.000 -0.256 -11.934 -8.363 -99.200 -91.000 TRP 95 1.040 2.030 -6.735 9.362 -99.200 -91.000 TRP6 95 1.020 3.766 -5.454 10.414 -99.200 -91.000 HIS 96 0.900 -0.006 -3.398 2.148 -99.200 -91.000 TYR 102 0.840 -14.986 -0.558 1.799 -99.200 -91.000 PHE 111 1.000 -6.477 -10.154 6.566 -99.200 -91.000 TYR 125 0.840 -0.430 11.657 -5.016 -99.200 -91.000 TYR 130 0.840 -5.339 10.093 -10.117 -99.200 -91.000 TYR 144 0.840 -7.471 -14.255 -7.234 -99.200 -91.000 HIS 154 0.900 -3.956 1.099 6.059 -99.200 -91.000 PHE 169 1.000 -6.363 6.609 -5.840 -99.200 -91.000 TRP 171 1.040 -11.373 8.651 -2.414 -99.200 -91.000 TRP6 171 1.020 -10.753 6.373 -2.852 -99.200 -91.000 PHE 174 1.000 -8.874 3.797 -8.551 -99.200 -91.000 HIS 183 0.900 -16.258 -3.339 -18.220 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3gA10 MET 1 HA 0.02 -0.09 0.14 -0.75 4.52 3.83 1j3gA10 MET 1 HB2 0.06 -0.02 -0.02 -0.04 2.15 2.12 1j3gA10 MET 1 HB3 0.05 0.02 -0.16 -0.04 2.03 1.90 1j3gA10 MET 1 HG2 0.06 0.17 0.03 -0.04 2.63 2.86 1j3gA10 MET 1 HG3 0.05 -0.09 0.03 -0.04 2.56 2.52 1j3gA10 MET 1 HE3 0.07 -0.00 -0.05 -0.04 2.10 2.07 1j3gA10 LEU 2 H 0.03 0.05 0.06 -0.55 8.37 7.96 1j3gA10 LEU 2 HA 0.02 0.11 0.75 -0.75 4.35 4.47 1j3gA10 LEU 2 HB2 0.02 0.01 0.11 -0.04 1.64 1.74 1j3gA10 LEU 2 HB3 0.04 -0.04 0.05 -0.04 1.64 1.65 1j3gA10 LEU 2 HG 0.02 0.05 0.07 -0.04 1.64 1.74 1j3gA10 LEU 2 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 1j3gA10 LEU 2 HD23 0.04 -0.03 -0.29 -0.04 0.89 0.57 1j3gA10 LEU 3 H 0.03 0.27 0.19 -0.55 8.37 8.31 1j3gA10 LEU 3 HA 0.09 0.07 0.82 -0.75 4.35 4.57 1j3gA10 LEU 3 HB2 0.01 -0.06 0.05 -0.04 1.64 1.60 1j3gA10 LEU 3 HB3 0.06 0.02 -0.05 -0.04 1.64 1.64 1j3gA10 LEU 3 HG -0.02 0.19 -0.30 -0.04 1.64 1.46 1j3gA10 LEU 3 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 1j3gA10 LEU 3 HD23 0.08 0.02 -0.17 -0.04 0.89 0.78 1j3gA10 ASP 4 H 0.13 0.58 0.14 -0.55 8.40 8.70 1j3gA10 ASP 4 HA 0.06 0.16 0.92 -0.75 4.63 5.01 1j3gA10 ASP 4 HB2 0.05 0.00 -0.04 -0.04 2.71 2.68 1j3gA10 ASP 4 HB3 0.07 0.02 0.05 -0.04 2.70 2.79 1j3gA10 GLU 5 H 0.06 0.18 0.10 -0.55 8.60 8.40 1j3gA10 GLU 5 HA 0.07 0.05 0.24 -0.75 4.29 3.90 1j3gA10 GLU 5 HB2 0.05 0.03 -0.24 -0.04 2.09 1.89 1j3gA10 GLU 5 HB3 0.06 0.06 0.16 -0.04 1.99 2.22 1j3gA10 GLU 5 HG2 0.03 -0.05 0.05 -0.04 2.34 2.33 1j3gA10 GLU 5 HG3 0.00 0.02 -0.00 -0.04 2.34 2.32 1j3gA10 GLY 6 H 0.12 0.04 -0.58 -0.55 8.43 7.46 1j3gA10 GLY 6 HA2 0.09 0.01 0.20 -0.51 4.01 3.81 1j3gA10 GLY 6 HA3 0.16 0.09 0.56 -0.51 4.01 4.31 1j3gA10 TRP 7 H 0.31 0.43 -0.18 -0.55 7.97 7.99 1j3gA10 TRP 7 HA 0.17 0.11 0.61 -0.75 4.62 4.76 1j3gA10 TRP 7 HB2 0.05 0.06 -0.08 -0.04 3.23 3.22 1j3gA10 TRP 7 HB3 0.06 0.05 -0.04 -0.04 3.23 3.26 1j3gA10 TRP 7 HD1 0.06 0.09 -0.35 -0.04 7.22 6.98 1j3gA10 TRP 7 HE1 0.06 0.00 -0.03 -0.04 10.20 10.19 1j3gA10 TRP 7 HE3 0.02 0.04 -0.02 -0.04 7.59 7.59 1j3gA10 TRP 7 HZ2 0.07 0.02 -0.00 -0.04 7.44 7.48 1j3gA10 TRP 7 HZ3 -0.04 0.09 0.04 -0.04 7.13 7.17 1j3gA10 TRP 7 HH2 0.00 -0.04 -0.17 -0.04 7.19 6.95 1j3gA10 LEU 8 H 0.29 0.13 0.06 -0.55 8.37 8.31 1j3gA10 LEU 8 HA 0.20 0.10 0.74 -0.75 4.35 4.64 1j3gA10 LEU 8 HB2 0.22 -0.02 0.06 -0.04 1.64 1.86 1j3gA10 LEU 8 HB3 0.16 -0.02 0.04 -0.04 1.64 1.78 1j3gA10 LEU 8 HG 0.19 0.04 0.03 -0.04 1.64 1.85 1j3gA10 LEU 8 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 1j3gA10 LEU 8 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.85 1j3gA10 ALA 9 H 0.13 0.28 0.19 -0.55 8.40 8.45 1j3gA10 ALA 9 HA 0.11 0.06 0.43 -0.75 4.34 4.18 1j3gA10 ALA 9 HB3 0.07 -0.01 -0.07 -0.04 1.41 1.36 1j3gA10 GLU 10 H 0.05 0.07 0.12 -0.55 8.60 8.29 1j3gA10 GLU 10 HA 0.03 -0.02 0.29 -0.75 4.29 3.84 1j3gA10 GLU 10 HB2 0.05 0.13 0.08 -0.04 2.09 2.31 1j3gA10 GLU 10 HB3 0.04 -0.01 0.16 -0.04 1.99 2.13 1j3gA10 GLU 10 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 1j3gA10 GLU 10 HG3 0.04 -0.08 -0.13 -0.04 2.34 2.13 1j3gA10 ALA 11 H 0.05 0.18 -0.07 -0.55 8.40 8.02 1j3gA10 ALA 11 HA 0.04 0.11 0.79 -0.75 4.34 4.54 1j3gA10 ALA 11 HB3 0.10 0.07 -0.34 -0.04 1.41 1.20 1j3gA10 ARG 12 H 0.02 0.62 0.38 -0.55 8.46 8.93 1j3gA10 ARG 12 HA -0.03 0.07 0.73 -0.75 4.34 4.36 1j3gA10 ARG 12 HB2 -0.03 -0.03 0.08 -0.04 1.90 1.89 1j3gA10 ARG 12 HB3 -0.05 -0.05 0.07 -0.04 1.80 1.73 1j3gA10 ARG 12 HG2 -0.09 0.18 -0.17 -0.04 1.67 1.54 1j3gA10 ARG 12 HG3 -0.06 -0.03 0.04 -0.04 1.67 1.58 1j3gA10 ARG 12 HD2 -0.09 -0.02 -0.11 -0.04 3.22 2.96 1j3gA10 ARG 12 HD3 -0.08 0.03 -0.04 -0.04 3.22 3.09 1j3gA10 ARG 13 H -0.10 0.14 0.21 -0.55 8.46 8.16 1j3gA10 ARG 13 HA 0.16 0.11 0.62 -0.75 4.34 4.47 1j3gA10 ARG 13 HB2 -1.02 0.03 0.04 -0.04 1.90 0.91 1j3gA10 ARG 13 HB3 -0.43 0.03 0.08 -0.04 1.80 1.44 1j3gA10 ARG 13 HG2 -0.20 -0.06 0.22 -0.04 1.67 1.59 1j3gA10 ARG 13 HG3 -0.30 0.02 0.12 -0.04 1.67 1.47 1j3gA10 ARG 13 HD2 -0.44 0.02 0.03 -0.04 3.22 2.79 1j3gA10 ARG 13 HD3 -0.21 -0.02 0.06 -0.04 3.22 3.01 1j3gA10 VAL 14 H 0.10 0.58 0.17 -0.55 8.24 8.55 1j3gA10 VAL 14 HA -0.15 0.15 0.69 -0.75 4.13 4.08 1j3gA10 VAL 14 HB -0.89 -0.01 0.01 -0.04 2.12 1.19 1j3gA10 VAL 14 HG13 -0.35 -0.02 -0.13 -0.04 0.97 0.43 1j3gA10 VAL 14 HG23 -0.23 -0.02 -0.32 -0.04 0.95 0.34 1j3gA10 PRO 15 HA 0.30 -0.08 0.64 -0.51 4.44 4.78 1j3gA10 PRO 15 HB2 0.26 0.15 0.02 -0.04 2.28 2.66 1j3gA10 PRO 15 HB3 0.41 -0.01 0.11 -0.04 2.02 2.48 1j3gA10 PRO 15 HG2 0.06 0.04 0.08 -0.04 2.03 2.17 1j3gA10 PRO 15 HG3 0.04 0.02 0.04 -0.04 2.03 2.09 1j3gA10 PRO 15 HD2 -0.05 0.11 0.12 -0.04 3.68 3.81 1j3gA10 PRO 15 HD3 -0.08 0.08 -0.07 -0.04 3.65 3.54 1j3gA10 SER 16 H 0.01 -0.01 0.23 -0.55 8.46 8.14 1j3gA10 SER 16 HA 0.10 0.09 0.52 -0.75 4.49 4.44 1j3gA10 SER 16 HB2 0.17 -0.07 0.09 -0.04 3.95 4.10 1j3gA10 SER 16 HB3 -0.25 -0.00 0.09 -0.04 3.93 3.73 1j3gA10 PRO 17 HA 0.10 0.13 0.40 -0.51 4.44 4.56 1j3gA10 PRO 17 HB2 0.12 0.04 0.03 -0.04 2.28 2.43 1j3gA10 PRO 17 HB3 0.09 -0.00 0.10 -0.04 2.02 2.16 1j3gA10 PRO 17 HG2 0.25 0.10 0.10 -0.04 2.03 2.44 1j3gA10 PRO 17 HG3 0.21 0.00 0.08 -0.04 2.03 2.28 1j3gA10 PRO 17 HD2 0.25 0.09 0.23 -0.04 3.68 4.21 1j3gA10 PRO 17 HD3 0.09 0.12 0.20 -0.04 3.65 4.02 1j3gA10 HIS 18 H 0.06 0.16 -0.27 -0.55 8.41 7.82 1j3gA10 HIS 18 HA 0.19 0.08 0.79 -0.75 4.63 4.94 1j3gA10 HIS 18 HB2 0.06 -0.01 -0.31 -0.04 3.26 2.96 1j3gA10 HIS 18 HB3 0.02 -0.02 0.07 -0.04 3.20 3.23 1j3gA10 HIS 18 HD2 0.09 0.24 -0.02 -0.04 6.97 7.23 1j3gA10 HIS 18 HE1 0.02 -0.05 0.02 -0.04 7.75 7.70 1j3gA10 TYR 19 H 0.54 0.08 0.05 -0.55 8.29 8.41 1j3gA10 TYR 19 HA 0.09 0.10 0.46 -0.75 4.56 4.46 1j3gA10 TYR 19 HB2 0.07 -0.04 -0.02 -0.04 3.06 3.02 1j3gA10 TYR 19 HB3 0.05 0.17 0.07 -0.04 2.98 3.23 1j3gA10 TYR 19 HD2 0.02 0.14 0.03 -0.04 7.15 7.30 1j3gA10 TYR 19 HE2 0.04 0.03 0.02 -0.04 6.85 6.90 1j3gA10 ASP 20 H 0.18 0.42 0.11 -0.55 8.40 8.56 1j3gA10 ASP 20 HA 0.04 0.16 0.51 -0.75 4.63 4.58 1j3gA10 ASP 20 HB2 0.12 0.11 -0.18 -0.04 2.71 2.71 1j3gA10 ASP 20 HB3 0.03 -0.15 -0.17 -0.04 2.70 2.36 1j3gA10 CYS 21 H -0.02 0.28 -0.02 -0.55 8.50 8.19 1j3gA10 CYS 21 HA 0.04 -0.00 0.33 -0.75 4.58 4.20 1j3gA10 CYS 21 HB2 -0.01 -0.01 0.01 -0.04 2.97 2.92 1j3gA10 CYS 21 HB3 0.01 -0.00 -0.00 -0.04 2.97 2.93 1j3gA10 ARG 22 H 0.05 0.22 0.14 -0.55 8.46 8.32 1j3gA10 ARG 22 HA -0.06 0.23 0.73 -0.75 4.34 4.49 1j3gA10 ARG 22 HB2 0.14 -0.05 -0.04 -0.04 1.90 1.90 1j3gA10 ARG 22 HB3 0.05 0.04 0.00 -0.04 1.80 1.85 1j3gA10 ARG 22 HG2 -0.01 -0.10 -0.50 -0.04 1.67 1.02 1j3gA10 ARG 22 HG3 0.14 -0.05 -0.12 -0.04 1.67 1.59 1j3gA10 ARG 22 HD2 -0.30 0.20 0.06 -0.04 3.22 3.14 1j3gA10 ARG 22 HD3 -0.80 0.02 -0.09 -0.04 3.22 2.31 1j3gA10 PRO 23 HA 0.01 0.14 0.52 -0.51 4.44 4.60 1j3gA10 PRO 23 HB2 0.01 0.02 0.18 -0.04 2.28 2.44 1j3gA10 PRO 23 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 1j3gA10 PRO 23 HG2 0.02 0.02 0.09 -0.04 2.03 2.11 1j3gA10 PRO 23 HG3 -0.01 0.05 0.08 -0.04 2.03 2.10 1j3gA10 PRO 23 HD2 0.00 0.09 0.11 -0.04 3.68 3.84 1j3gA10 PRO 23 HD3 -0.04 0.17 0.14 -0.04 3.65 3.88 1j3gA10 ASP 24 H 0.03 0.66 0.01 -0.55 8.40 8.55 1j3gA10 ASP 24 HA 0.01 0.14 0.73 -0.75 4.63 4.75 1j3gA10 ASP 24 HB2 0.16 0.03 -0.20 -0.04 2.71 2.65 1j3gA10 ASP 24 HB3 -0.03 -0.04 -0.08 -0.04 2.70 2.51 1j3gA10 ASP 25 H -0.20 0.20 -0.01 -0.55 8.40 7.85 1j3gA10 ASP 25 HA -0.14 0.12 0.63 -0.75 4.63 4.48 1j3gA10 ASP 25 HB2 -0.08 -0.05 0.09 -0.04 2.71 2.63 1j3gA10 ASP 25 HB3 -0.08 0.03 0.04 -0.04 2.70 2.65 1j3gA10 GLU 26 H -0.31 0.27 0.12 -0.55 8.60 8.14 1j3gA10 GLU 26 HA -0.22 0.17 0.58 -0.75 4.29 4.07 1j3gA10 GLU 26 HB2 -1.19 -0.07 -0.20 -0.04 2.09 0.59 1j3gA10 GLU 26 HB3 -0.95 0.04 -0.06 -0.04 1.99 0.98 1j3gA10 GLU 26 HG2 -0.13 0.05 0.15 -0.04 2.34 2.36 1j3gA10 GLU 26 HG3 -0.05 0.02 0.03 -0.04 2.34 2.30 1j3gA10 ASN 27 H -0.07 0.16 0.10 -0.55 8.53 8.17 1j3gA10 ASN 27 HA -0.07 0.18 0.72 -0.75 4.76 4.84 1j3gA10 ASN 27 HB2 -0.02 0.01 0.05 -0.04 2.88 2.88 1j3gA10 ASN 27 HB3 0.00 -0.04 0.11 -0.04 2.79 2.83 1j3gA10 ASN 27 HD21 0.04 -0.02 -0.09 -0.04 7.03 6.92 1j3gA10 ASN 27 HD22 0.05 0.05 -0.21 -0.04 7.74 7.59 1j3gA10 PRO 28 HA 0.07 0.06 0.50 -0.51 4.44 4.56 1j3gA10 PRO 28 HB2 -0.08 -0.12 0.11 -0.04 2.28 2.15 1j3gA10 PRO 28 HB3 0.02 0.19 0.09 -0.04 2.02 2.29 1j3gA10 PRO 28 HG2 -0.28 0.06 0.17 -0.04 2.03 1.94 1j3gA10 PRO 28 HG3 -0.09 0.05 0.09 -0.04 2.03 2.04 1j3gA10 PRO 28 HD2 -0.15 0.09 0.21 -0.04 3.68 3.78 1j3gA10 PRO 28 HD3 -0.07 0.27 0.18 -0.04 3.65 3.99 1j3gA10 SER 29 H 0.06 0.26 -0.03 -0.55 8.46 8.21 1j3gA10 SER 29 HA 0.07 0.14 0.44 -0.75 4.49 4.38 1j3gA10 SER 29 HB2 0.02 0.15 -0.64 -0.04 3.95 3.44 1j3gA10 SER 29 HB3 0.06 -0.02 -0.14 -0.04 3.93 3.80 1j3gA10 LEU 30 H 0.07 0.24 -0.11 -0.55 8.37 8.02 1j3gA10 LEU 30 HA 0.05 0.21 0.56 -0.75 4.35 4.42 1j3gA10 LEU 30 HB2 0.08 0.08 -0.21 -0.04 1.64 1.55 1j3gA10 LEU 30 HB3 0.08 -0.12 -0.10 -0.04 1.64 1.45 1j3gA10 LEU 30 HG -0.01 0.09 -0.53 -0.04 1.64 1.15 1j3gA10 LEU 30 HD13 -0.05 0.03 -0.24 -0.04 0.93 0.64 1j3gA10 LEU 30 HD23 0.02 -0.02 -0.24 -0.04 0.89 0.60 1j3gA10 LEU 31 H 0.04 0.65 0.25 -0.55 8.37 8.76 1j3gA10 LEU 31 HA 0.07 0.01 0.77 -0.75 4.35 4.44 1j3gA10 LEU 31 HB2 0.13 0.04 0.11 -0.04 1.64 1.89 1j3gA10 LEU 31 HB3 0.11 -0.01 0.28 -0.04 1.64 1.98 1j3gA10 LEU 31 HG 0.02 -0.00 -0.25 -0.04 1.64 1.37 1j3gA10 LEU 31 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.95 1j3gA10 LEU 31 HD23 0.27 -0.01 -0.09 -0.04 0.89 1.01 1j3gA10 VAL 32 H 0.05 0.16 0.27 -0.55 8.24 8.17 1j3gA10 VAL 32 HA -0.05 0.27 0.87 -0.75 4.13 4.47 1j3gA10 VAL 32 HB 0.22 0.16 0.27 -0.04 2.12 2.73 1j3gA10 VAL 32 HG13 -0.16 -0.01 -0.10 -0.04 0.97 0.66 1j3gA10 VAL 32 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 1j3gA10 VAL 33 H -0.08 0.90 0.38 -0.55 8.24 8.89 1j3gA10 VAL 33 HA -0.30 0.07 0.84 -0.75 4.13 3.99 1j3gA10 VAL 33 HB 0.02 0.04 0.03 -0.04 2.12 2.17 1j3gA10 VAL 33 HG13 -1.17 -0.03 -0.17 -0.04 0.97 -0.45 1j3gA10 VAL 33 HG23 -0.28 0.02 -0.24 -0.04 0.95 0.40 1j3gA10 HIS 34 H -0.14 0.34 0.19 -0.55 8.41 8.26 1j3gA10 HIS 34 HA -0.14 -0.04 0.26 -0.75 4.63 3.95 1j3gA10 HIS 34 HB2 -0.09 -0.01 -0.00 -0.04 3.26 3.12 1j3gA10 HIS 34 HB3 -0.28 0.09 0.09 -0.04 3.20 3.05 1j3gA10 HIS 34 HD2 -0.14 -0.01 -0.30 -0.04 6.97 6.48 1j3gA10 HIS 34 HE1 0.15 0.03 -0.09 -0.04 7.75 7.79 1j3gA10 ASN 35 H 0.02 0.13 0.00 -0.55 8.53 8.14 1j3gA10 ASN 35 HA -0.05 0.30 0.86 -0.75 4.76 5.12 1j3gA10 ASN 35 HB2 0.12 0.02 0.04 -0.04 2.88 3.02 1j3gA10 ASN 35 HB3 0.08 0.10 0.20 -0.04 2.79 3.14 1j3gA10 ASN 35 HD21 0.10 0.20 0.01 -0.04 7.03 7.29 1j3gA10 ASN 35 HD22 0.06 -0.21 -0.19 -0.04 7.74 7.35 1j3gA10 ILE 36 H -0.10 0.58 0.34 -0.55 8.25 8.52 1j3gA10 ILE 36 HA 0.05 0.12 0.52 -0.75 4.18 4.12 1j3gA10 ILE 36 HB -0.34 0.06 -0.05 -0.04 1.89 1.52 1j3gA10 ILE 36 HG12 0.07 -0.04 -0.40 -0.04 1.49 1.08 1j3gA10 ILE 36 HG13 0.19 0.03 -0.11 -0.04 1.21 1.28 1j3gA10 ILE 36 HG23 0.03 0.01 -0.15 -0.04 0.93 0.78 1j3gA10 ILE 36 HD13 0.20 0.01 0.04 -0.04 0.88 1.10 1j3gA10 SER 37 H 0.11 0.41 0.02 -0.55 8.46 8.45 1j3gA10 SER 37 HA 0.10 -0.00 0.30 -0.75 4.49 4.14 1j3gA10 SER 37 HB2 0.11 0.29 0.25 -0.04 3.95 4.55 1j3gA10 SER 37 HB3 0.06 -0.05 0.11 -0.04 3.93 4.00 1j3gA10 LEU 38 H 0.07 0.16 0.09 -0.55 8.37 8.15 1j3gA10 LEU 38 HA 0.18 0.11 0.48 -0.75 4.35 4.37 1j3gA10 LEU 38 HB2 0.04 -0.04 -0.17 -0.04 1.64 1.43 1j3gA10 LEU 38 HB3 -0.03 0.03 -0.01 -0.04 1.64 1.58 1j3gA10 LEU 38 HG -0.28 -0.00 0.09 -0.04 1.64 1.41 1j3gA10 LEU 38 HD13 -0.34 0.00 -0.06 -0.04 0.93 0.49 1j3gA10 LEU 38 HD23 -0.15 0.01 -0.11 -0.04 0.89 0.60 1j3gA10 PRO 39 HA -0.18 0.25 0.45 -0.51 4.44 4.45 1j3gA10 PRO 39 HB2 -0.23 0.01 -0.06 -0.04 2.28 1.96 1j3gA10 PRO 39 HB3 -0.31 0.08 0.02 -0.04 2.02 1.76 1j3gA10 PRO 39 HG2 -0.15 -0.02 0.02 -0.04 2.03 1.84 1j3gA10 PRO 39 HG3 -0.72 0.08 -0.01 -0.04 2.03 1.34 1j3gA10 PRO 39 HD2 -0.03 -0.16 0.19 -0.04 3.68 3.64 1j3gA10 PRO 39 HD3 -0.13 0.19 0.11 -0.04 3.65 3.77 1j3gA10 PRO 40 HA -0.01 0.04 0.09 -0.51 4.44 4.05 1j3gA10 PRO 40 HB2 -0.10 0.06 0.02 -0.04 2.28 2.22 1j3gA10 PRO 40 HB3 -0.12 -0.04 -0.08 -0.04 2.02 1.73 1j3gA10 PRO 40 HG2 -0.34 0.08 -0.05 -0.04 2.03 1.68 1j3gA10 PRO 40 HG3 -0.55 0.07 0.01 -0.04 2.03 1.53 1j3gA10 PRO 40 HD2 -0.95 0.11 0.14 -0.04 3.68 2.93 1j3gA10 PRO 40 HD3 -1.10 0.23 0.15 -0.04 3.65 2.88 1j3gA10 GLY 41 H 0.04 0.06 -0.60 -0.55 8.43 7.38 1j3gA10 GLY 41 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 1j3gA10 GLY 41 HA3 0.06 -0.01 0.20 -0.51 4.01 3.76 1j3gA10 GLU 42 H -0.11 0.16 -0.21 -0.55 8.60 7.90 1j3gA10 GLU 42 HA -0.05 0.15 0.50 -0.75 4.29 4.13 1j3gA10 GLU 42 HB2 -0.26 -0.07 0.03 -0.04 2.09 1.75 1j3gA10 GLU 42 HB3 -0.11 -0.02 0.02 -0.04 1.99 1.84 1j3gA10 GLU 42 HG2 -0.07 0.24 -0.06 -0.04 2.34 2.40 1j3gA10 GLU 42 HG3 -0.10 -0.12 -0.47 -0.04 2.34 1.60 1j3gA10 PHE 43 H 0.06 0.37 0.11 -0.55 8.34 8.33 1j3gA10 PHE 43 HA 0.01 0.02 0.31 -0.75 4.62 4.21 1j3gA10 PHE 43 HB2 0.03 0.05 -0.14 -0.04 3.15 3.04 1j3gA10 PHE 43 HB3 0.03 -0.20 0.06 -0.04 3.06 2.91 1j3gA10 PHE 43 HD2 0.02 -0.05 0.00 -0.04 7.28 7.21 1j3gA10 PHE 43 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1j3gA10 PHE 43 HZ 0.00 -0.06 -0.08 -0.04 7.32 7.14 1j3gA10 GLY 44 H 0.23 0.16 0.10 -0.55 8.43 8.38 1j3gA10 GLY 44 HA2 0.08 0.19 0.56 -0.51 4.01 4.33 1j3gA10 GLY 44 HA3 0.07 0.03 0.32 -0.51 4.01 3.92 1j3gA10 GLY 45 H 0.11 0.06 -0.31 -0.55 8.43 7.75 1j3gA10 GLY 45 HA2 0.04 0.21 0.65 -0.51 4.01 4.41 1j3gA10 GLY 45 HA3 0.04 -0.02 0.28 -0.51 4.01 3.80 1j3gA10 PRO 46 HA 0.09 0.12 0.29 -0.51 4.44 4.43 1j3gA10 PRO 46 HB2 0.09 0.03 0.05 -0.04 2.28 2.41 1j3gA10 PRO 46 HB3 0.07 0.09 0.06 -0.04 2.02 2.20 1j3gA10 PRO 46 HG2 0.10 0.01 -0.00 -0.04 2.03 2.10 1j3gA10 PRO 46 HG3 0.06 0.09 0.06 -0.04 2.03 2.20 1j3gA10 PRO 46 HD2 0.06 0.05 0.24 -0.04 3.68 4.00 1j3gA10 PRO 46 HD3 0.06 0.37 0.25 -0.04 3.65 4.28 1j3gA10 TRP 47 H 0.30 0.10 -0.49 -0.55 7.97 7.34 1j3gA10 TRP 47 HA 0.03 0.09 0.37 -0.75 4.62 4.36 1j3gA10 TRP 47 HB2 -0.05 0.03 0.05 -0.04 3.23 3.22 1j3gA10 TRP 47 HB3 -0.04 -0.03 0.02 -0.04 3.23 3.14 1j3gA10 TRP 47 HD1 -0.14 -0.01 -0.09 -0.04 7.22 6.94 1j3gA10 TRP 47 HE1 -1.01 0.04 -0.03 -0.04 10.20 9.16 1j3gA10 TRP 47 HE3 -0.02 -0.01 0.06 -0.04 7.59 7.58 1j3gA10 TRP 47 HZ2 -1.17 -0.02 -0.00 -0.04 7.44 6.21 1j3gA10 TRP 47 HZ3 -0.01 0.16 0.16 -0.04 7.13 7.39 1j3gA10 TRP 47 HH2 -0.13 -0.02 0.07 -0.04 7.19 7.07 1j3gA10 ILE 48 H 0.19 0.14 -0.24 -0.55 8.25 7.78 1j3gA10 ILE 48 HA 0.00 0.16 0.44 -0.75 4.18 4.03 1j3gA10 ILE 48 HB 0.14 0.04 -0.02 -0.04 1.89 2.01 1j3gA10 ILE 48 HG12 0.17 0.14 -0.11 -0.04 1.49 1.65 1j3gA10 ILE 48 HG13 0.21 -0.13 -0.13 -0.04 1.21 1.12 1j3gA10 ILE 48 HG23 0.07 0.07 -0.46 -0.04 0.93 0.56 1j3gA10 ILE 48 HD13 0.18 -0.02 -0.36 -0.04 0.88 0.64 1j3gA10 ASP 49 H 0.08 0.09 -0.27 -0.55 8.40 7.75 1j3gA10 ASP 49 HA 0.05 0.08 0.40 -0.75 4.63 4.40 1j3gA10 ASP 49 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 1j3gA10 ASP 49 HB3 0.06 0.06 0.12 -0.04 2.70 2.91 1j3gA10 ALA 50 H 0.07 0.62 -0.18 -0.55 8.40 8.36 1j3gA10 ALA 50 HA 0.03 -0.04 0.18 -0.75 4.34 3.76 1j3gA10 ALA 50 HB3 0.07 0.05 -0.06 -0.04 1.41 1.43 1j3gA10 LEU 51 H -0.08 0.30 -0.52 -0.55 8.37 7.53 1j3gA10 LEU 51 HA -0.27 0.03 0.53 -0.75 4.35 3.89 1j3gA10 LEU 51 HB2 -0.41 -0.04 0.12 -0.04 1.64 1.27 1j3gA10 LEU 51 HB3 -0.14 0.15 0.17 -0.04 1.64 1.79 1j3gA10 LEU 51 HG -0.51 0.01 0.06 -0.04 1.64 1.16 1j3gA10 LEU 51 HD13 -1.02 -0.02 -0.00 -0.04 0.93 -0.15 1j3gA10 LEU 51 HD23 -0.74 0.02 -0.21 -0.04 0.89 -0.07 1j3gA10 PHE 52 H 0.24 0.31 -0.01 -0.55 8.34 8.34 1j3gA10 PHE 52 HA -0.10 0.13 0.43 -0.75 4.62 4.32 1j3gA10 PHE 52 HB2 -0.04 0.00 0.18 -0.04 3.15 3.25 1j3gA10 PHE 52 HB3 -0.03 -0.01 0.01 -0.04 3.06 2.99 1j3gA10 PHE 52 HD2 -0.07 0.13 0.10 -0.04 7.28 7.40 1j3gA10 PHE 52 HE2 -0.09 0.07 -0.06 -0.04 7.38 7.26 1j3gA10 PHE 52 HZ -0.14 -0.09 -0.10 -0.04 7.32 6.94 1j3gA10 THR 53 H 0.10 0.61 0.02 -0.55 8.28 8.46 1j3gA10 THR 53 HA 0.05 0.06 0.49 -0.75 4.39 4.25 1j3gA10 THR 53 HB 0.05 0.01 0.05 -0.04 4.32 4.39 1j3gA10 THR 53 HG23 0.03 -0.03 -0.10 -0.04 1.22 1.08 1j3gA10 GLY 54 H -0.03 0.25 -0.41 -0.55 8.43 7.69 1j3gA10 GLY 54 HA2 -0.12 0.18 0.25 -0.51 4.01 3.81 1j3gA10 GLY 54 HA3 -0.03 0.13 0.69 -0.51 4.01 4.29 1j3gA10 THR 55 H 0.00 0.07 0.00 -0.55 8.28 7.81 1j3gA10 THR 55 HA 0.04 0.15 0.47 -0.75 4.39 4.29 1j3gA10 THR 55 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 1j3gA10 THR 55 HG23 0.03 0.01 -0.10 -0.04 1.22 1.12 1j3gA10 ILE 56 H -0.03 0.29 -0.50 -0.55 8.25 7.45 1j3gA10 ILE 56 HA 0.07 -0.14 0.29 -0.75 4.18 3.65 1j3gA10 ILE 56 HB -0.17 -0.02 -0.38 -0.04 1.89 1.28 1j3gA10 ILE 56 HG12 -0.02 -0.01 -0.30 -0.04 1.49 1.12 1j3gA10 ILE 56 HG13 -0.17 -0.13 -0.05 -0.04 1.21 0.82 1j3gA10 ILE 56 HG23 -0.18 0.07 -0.03 -0.04 0.93 0.74 1j3gA10 ILE 56 HD13 -0.42 0.01 -0.15 -0.04 0.88 0.27 1j3gA10 ASP 57 H 0.30 0.02 0.17 -0.55 8.40 8.34 1j3gA10 ASP 57 HA 0.13 0.23 0.51 -0.75 4.63 4.74 1j3gA10 ASP 57 HB2 0.13 0.11 0.07 -0.04 2.71 2.98 1j3gA10 ASP 57 HB3 0.24 -0.12 0.17 -0.04 2.70 2.95 1j3gA10 PRO 58 HA 0.16 0.07 0.48 -0.51 4.44 4.65 1j3gA10 PRO 58 HB2 0.08 0.00 0.12 -0.04 2.28 2.44 1j3gA10 PRO 58 HB3 0.11 0.07 0.06 -0.04 2.02 2.21 1j3gA10 PRO 58 HG2 0.07 0.00 0.06 -0.04 2.03 2.12 1j3gA10 PRO 58 HG3 0.07 0.06 0.06 -0.04 2.03 2.18 1j3gA10 PRO 58 HD2 0.09 0.07 0.17 -0.04 3.68 3.97 1j3gA10 PRO 58 HD3 0.11 0.29 0.15 -0.04 3.65 4.16 1j3gA10 ASN 59 H 0.17 0.60 -0.29 -0.55 8.53 8.46 1j3gA10 ASN 59 HA -0.00 0.17 0.47 -0.75 4.76 4.64 1j3gA10 ASN 59 HB2 0.02 -0.02 -0.13 -0.04 2.88 2.71 1j3gA10 ASN 59 HB3 -0.20 -0.11 0.13 -0.04 2.79 2.58 1j3gA10 ASN 59 HD21 -0.02 -0.00 -0.06 -0.04 7.03 6.91 1j3gA10 ASN 59 HD22 -0.06 0.00 -0.04 -0.04 7.74 7.61 1j3gA10 ALA 60 H -0.28 0.11 0.14 -0.55 8.40 7.82 1j3gA10 ALA 60 HA -0.24 0.05 0.30 -0.75 4.34 3.70 1j3gA10 ALA 60 HB3 -0.49 -0.01 0.09 -0.04 1.41 0.96 1j3gA10 HIS 61 H -0.01 0.24 -0.07 -0.55 8.41 8.02 1j3gA10 HIS 61 HA 0.07 0.20 0.16 -0.75 4.63 4.31 1j3gA10 HIS 61 HB2 0.12 -0.02 0.15 -0.04 3.26 3.47 1j3gA10 HIS 61 HB3 0.07 0.24 0.27 -0.04 3.20 3.75 1j3gA10 HIS 61 HD2 0.05 0.14 -0.27 -0.04 6.97 6.84 1j3gA10 HIS 61 HE1 0.42 0.07 -0.02 -0.04 7.75 8.18 1j3gA10 PRO 62 HA 0.16 0.15 0.29 -0.51 4.44 4.53 1j3gA10 PRO 62 HB2 0.16 0.06 -0.05 -0.04 2.28 2.42 1j3gA10 PRO 62 HB3 0.12 0.09 0.06 -0.04 2.02 2.24 1j3gA10 PRO 62 HG2 0.18 -0.02 0.12 -0.04 2.03 2.27 1j3gA10 PRO 62 HG3 0.11 0.10 0.07 -0.04 2.03 2.27 1j3gA10 PRO 62 HD2 0.22 0.13 0.22 -0.04 3.68 4.20 1j3gA10 PRO 62 HD3 0.15 0.21 0.07 -0.04 3.65 4.04 1j3gA10 TYR 63 H 0.55 0.15 -0.05 -0.55 8.29 8.38 1j3gA10 TYR 63 HA 0.16 0.11 0.37 -0.75 4.56 4.44 1j3gA10 TYR 63 HB2 0.17 0.04 0.11 -0.04 3.06 3.33 1j3gA10 TYR 63 HB3 0.43 -0.05 0.09 -0.04 2.98 3.41 1j3gA10 TYR 63 HD2 0.16 -0.02 0.00 -0.04 7.15 7.25 1j3gA10 TYR 63 HE2 0.03 0.02 -0.03 -0.04 6.85 6.84 1j3gA10 PHE 64 H 0.19 0.07 -0.22 -0.55 8.34 7.83 1j3gA10 PHE 64 HA -0.36 0.09 0.26 -0.75 4.62 3.86 1j3gA10 PHE 64 HB2 -0.21 -0.03 0.05 -0.04 3.15 2.92 1j3gA10 PHE 64 HB3 -0.16 -0.01 0.03 -0.04 3.06 2.87 1j3gA10 PHE 64 HD2 -0.44 0.00 -0.11 -0.04 7.28 6.69 1j3gA10 PHE 64 HE2 -0.89 0.07 -0.01 -0.04 7.38 6.51 1j3gA10 PHE 64 HZ -0.40 0.01 -0.02 -0.04 7.32 6.88 1j3gA10 ALA 65 H 0.13 0.14 -0.26 -0.55 8.40 7.86 1j3gA10 ALA 65 HA -0.00 0.06 0.32 -0.75 4.34 3.96 1j3gA10 ALA 65 HB3 0.17 0.03 -0.05 -0.04 1.41 1.51 1j3gA10 GLY 66 H 0.10 0.49 -0.17 -0.55 8.43 8.31 1j3gA10 GLY 66 HA2 0.17 0.01 0.40 -0.51 4.01 4.07 1j3gA10 GLY 66 HA3 0.13 -0.01 0.32 -0.51 4.01 3.94 1j3gA10 ILE 67 H -0.09 0.52 -0.02 -0.55 8.25 8.12 1j3gA10 ILE 67 HA 0.12 -0.01 0.27 -0.75 4.18 3.80 1j3gA10 ILE 67 HB -0.01 0.03 -0.02 -0.04 1.89 1.85 1j3gA10 ILE 67 HG12 -0.52 0.09 0.11 -0.04 1.49 1.14 1j3gA10 ILE 67 HG13 -0.50 0.09 0.01 -0.04 1.21 0.77 1j3gA10 ILE 67 HG23 -0.17 0.00 0.00 -0.04 0.93 0.73 1j3gA10 ILE 67 HD13 -0.77 -0.04 -0.06 -0.04 0.88 -0.03 1j3gA10 ALA 68 H -0.30 0.24 -0.35 -0.55 8.40 7.45 1j3gA10 ALA 68 HA -0.42 -0.04 0.24 -0.75 4.34 3.36 1j3gA10 ALA 68 HB3 -0.53 0.05 0.08 -0.04 1.41 0.97 1j3gA10 HIS 69 H -0.35 0.32 -0.31 -0.55 8.41 7.52 1j3gA10 HIS 69 HA -0.09 0.03 0.49 -0.75 4.63 4.31 1j3gA10 HIS 69 HB2 -0.06 0.03 0.05 -0.04 3.26 3.25 1j3gA10 HIS 69 HB3 -0.06 -0.10 0.07 -0.04 3.20 3.07 1j3gA10 HIS 69 HD2 -0.04 -0.02 0.05 -0.04 6.97 6.91 1j3gA10 HIS 69 HE1 -0.02 0.01 -0.02 -0.04 7.75 7.68 1j3gA10 LEU 70 H -0.08 0.70 -0.06 -0.55 8.37 8.39 1j3gA10 LEU 70 HA -0.15 0.00 0.79 -0.75 4.35 4.24 1j3gA10 LEU 70 HB2 -0.14 0.06 0.10 -0.04 1.64 1.62 1j3gA10 LEU 70 HB3 -0.34 0.01 0.04 -0.04 1.64 1.31 1j3gA10 LEU 70 HG -0.14 -0.01 -0.00 -0.04 1.64 1.46 1j3gA10 LEU 70 HD13 -0.04 -0.03 -0.00 -0.04 0.93 0.82 1j3gA10 LEU 70 HD23 -0.36 -0.03 0.01 -0.04 0.89 0.48 1j3gA10 ARG 71 H -0.20 0.02 0.07 -0.55 8.46 7.81 1j3gA10 ARG 71 HA -0.20 0.13 0.47 -0.75 4.34 3.98 1j3gA10 ARG 71 HB2 -0.08 0.03 0.13 -0.04 1.90 1.94 1j3gA10 ARG 71 HB3 -0.25 -0.03 0.09 -0.04 1.80 1.56 1j3gA10 ARG 71 HG2 -0.01 0.02 -0.46 -0.04 1.67 1.17 1j3gA10 ARG 71 HG3 -0.04 -0.05 -0.29 -0.04 1.67 1.24 1j3gA10 ARG 71 HD2 -0.12 0.18 -0.08 -0.04 3.22 3.16 1j3gA10 ARG 71 HD3 -0.30 -0.06 0.04 -0.04 3.22 2.86 1j3gA10 VAL 72 H -0.21 0.16 0.20 -0.55 8.24 7.84 1j3gA10 VAL 72 HA 0.22 0.16 0.77 -0.75 4.13 4.53 1j3gA10 VAL 72 HB -0.15 -0.07 0.03 -0.04 2.12 1.88 1j3gA10 VAL 72 HG13 -0.14 0.04 -0.18 -0.04 0.97 0.65 1j3gA10 VAL 72 HG23 -0.54 -0.01 -0.08 -0.04 0.95 0.28 1j3gA10 SER 73 H 0.03 0.39 0.14 -0.55 8.46 8.47 1j3gA10 SER 73 HA -0.05 -0.04 0.43 -0.75 4.49 4.08 1j3gA10 SER 73 HB2 -0.00 -0.09 -0.05 -0.04 3.95 3.77 1j3gA10 SER 73 HB3 -0.13 0.16 0.03 -0.04 3.93 3.95 1j3gA10 ALA 74 H -0.15 0.08 0.01 -0.55 8.40 7.80 1j3gA10 ALA 74 HA -0.39 0.11 0.65 -0.75 4.34 3.96 1j3gA10 ALA 74 HB3 -0.31 -0.01 0.01 -0.04 1.41 1.06 1j3gA10 HIS 75 H -0.27 -0.07 0.04 -0.55 8.41 7.56 1j3gA10 HIS 75 HA -0.13 0.54 0.88 -0.75 4.63 5.17 1j3gA10 HIS 75 HB2 -0.17 -0.14 -0.02 -0.04 3.26 2.89 1j3gA10 HIS 75 HB3 -0.18 0.07 -0.09 -0.04 3.20 2.95 1j3gA10 HIS 75 HD2 -0.17 0.34 -0.04 -0.04 6.97 7.05 1j3gA10 HIS 75 HE1 0.09 -0.11 -0.42 -0.04 7.75 7.27 1j3gA10 CYS 76 H -0.04 0.06 0.09 -0.55 8.50 8.06 1j3gA10 CYS 76 HA 0.07 0.21 0.89 -0.75 4.58 5.00 1j3gA10 CYS 76 HB2 -0.00 0.03 0.21 -0.04 2.97 3.17 1j3gA10 CYS 76 HB3 0.03 -0.03 0.05 -0.04 2.97 2.98 1j3gA10 LEU 77 H 0.15 0.72 0.24 -0.55 8.37 8.93 1j3gA10 LEU 77 HA -0.02 0.28 0.96 -0.75 4.35 4.82 1j3gA10 LEU 77 HB2 -0.14 -0.04 -0.10 -0.04 1.64 1.31 1j3gA10 LEU 77 HB3 0.12 0.02 0.07 -0.04 1.64 1.81 1j3gA10 LEU 77 HG -0.02 0.06 -0.22 -0.04 1.64 1.42 1j3gA10 LEU 77 HD13 -0.16 -0.02 -0.12 -0.04 0.93 0.59 1j3gA10 LEU 77 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1j3gA10 ILE 78 H 0.00 0.57 0.39 -0.55 8.25 8.66 1j3gA10 ILE 78 HA 0.04 0.18 0.99 -0.75 4.18 4.64 1j3gA10 ILE 78 HB 0.01 -0.09 0.27 -0.04 1.89 2.04 1j3gA10 ILE 78 HG12 0.04 -0.00 -0.01 -0.04 1.49 1.49 1j3gA10 ILE 78 HG13 0.02 0.00 -0.02 -0.04 1.21 1.17 1j3gA10 ILE 78 HG23 0.04 0.02 -0.09 -0.04 0.93 0.85 1j3gA10 ILE 78 HD13 0.04 -0.00 -0.04 -0.04 0.88 0.85 1j3gA10 ARG 79 H 0.02 0.40 0.26 -0.55 8.46 8.59 1j3gA10 ARG 79 HA 0.04 0.14 0.73 -0.75 4.34 4.49 1j3gA10 ARG 79 HB2 -0.05 0.05 0.06 -0.04 1.90 1.92 1j3gA10 ARG 79 HB3 -0.04 -0.07 0.04 -0.04 1.80 1.69 1j3gA10 ARG 79 HG2 -0.04 -0.11 -0.02 -0.04 1.67 1.46 1j3gA10 ARG 79 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1j3gA10 ARG 79 HD2 -0.23 -0.01 -0.02 -0.04 3.22 2.91 1j3gA10 ARG 79 HD3 -0.54 0.00 -0.01 -0.04 3.22 2.63 1j3gA10 ARG 80 H 0.09 0.46 0.31 -0.55 8.46 8.77 1j3gA10 ARG 80 HA 0.14 0.09 0.46 -0.75 4.34 4.28 1j3gA10 ARG 80 HB2 0.00 0.18 0.05 -0.04 1.90 2.09 1j3gA10 ARG 80 HB3 0.08 0.00 0.27 -0.04 1.80 2.11 1j3gA10 ARG 80 HG2 0.06 -0.09 -0.02 -0.04 1.67 1.58 1j3gA10 ARG 80 HG3 0.04 -0.14 -0.04 -0.04 1.67 1.49 1j3gA10 ARG 80 HD2 -0.01 0.16 -0.38 -0.04 3.22 2.96 1j3gA10 ARG 80 HD3 -0.02 -0.06 -0.22 -0.04 3.22 2.87 1j3gA10 ASP 81 H 0.00 0.02 -0.74 -0.55 8.40 7.13 1j3gA10 ASP 81 HA -0.00 0.16 0.68 -0.75 4.63 4.71 1j3gA10 ASP 81 HB2 -0.02 -0.03 0.01 -0.04 2.71 2.62 1j3gA10 ASP 81 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.67 1j3gA10 GLY 82 H 0.01 0.34 -0.55 -0.55 8.43 7.67 1j3gA10 GLY 82 HA2 0.01 0.01 0.21 -0.51 4.01 3.73 1j3gA10 GLY 82 HA3 -0.00 -0.03 0.27 -0.51 4.01 3.74 1j3gA10 GLU 83 H 0.01 0.25 -0.18 -0.55 8.60 8.13 1j3gA10 GLU 83 HA 0.01 0.16 0.71 -0.75 4.29 4.41 1j3gA10 GLU 83 HB2 -0.01 -0.17 0.07 -0.04 2.09 1.94 1j3gA10 GLU 83 HB3 -0.00 0.03 -0.17 -0.04 1.99 1.81 1j3gA10 GLU 83 HG2 -0.02 0.12 -0.16 -0.04 2.34 2.24 1j3gA10 GLU 83 HG3 -0.04 -0.04 -0.06 -0.04 2.34 2.15 1j3gA10 ILE 84 H 0.02 0.26 0.18 -0.55 8.25 8.16 1j3gA10 ILE 84 HA 0.05 0.10 0.93 -0.75 4.18 4.50 1j3gA10 ILE 84 HB 0.05 0.14 0.24 -0.04 1.89 2.28 1j3gA10 ILE 84 HG12 0.05 -0.01 -0.13 -0.04 1.49 1.36 1j3gA10 ILE 84 HG13 0.04 -0.04 -0.35 -0.04 1.21 0.82 1j3gA10 ILE 84 HG23 0.07 0.01 -0.14 -0.04 0.93 0.83 1j3gA10 ILE 84 HD13 0.06 0.01 -0.07 -0.04 0.88 0.83 1j3gA10 VAL 85 H 0.08 0.48 0.19 -0.55 8.24 8.43 1j3gA10 VAL 85 HA 0.03 0.20 0.99 -0.75 4.13 4.60 1j3gA10 VAL 85 HB 0.23 0.02 0.10 -0.04 2.12 2.42 1j3gA10 VAL 85 HG13 -0.27 0.02 -0.13 -0.04 0.97 0.54 1j3gA10 VAL 85 HG23 0.03 -0.02 -0.11 -0.04 0.95 0.81 1j3gA10 GLN 86 H 0.08 0.66 0.22 -0.55 8.47 8.88 1j3gA10 GLN 86 HA 0.07 0.19 0.93 -0.75 4.36 4.80 1j3gA10 GLN 86 HB2 0.12 -0.00 -0.05 -0.04 2.15 2.18 1j3gA10 GLN 86 HB3 0.41 -0.06 0.08 -0.04 2.02 2.41 1j3gA10 GLN 86 HG2 -0.54 -0.10 -0.30 -0.04 2.40 1.43 1j3gA10 GLN 86 HG3 -0.18 0.36 -0.15 -0.04 2.39 2.38 1j3gA10 GLN 86 HE21 -0.44 0.21 -0.07 -0.04 6.97 6.63 1j3gA10 GLN 86 HE22 -0.37 -0.04 -0.02 -0.04 7.69 7.21 1j3gA10 TYR 87 H 0.15 0.65 -0.04 -0.55 8.29 8.49 1j3gA10 TYR 87 HA 0.05 0.38 0.82 -0.75 4.56 5.06 1j3gA10 TYR 87 HB2 -0.07 -0.13 -0.11 -0.04 3.06 2.71 1j3gA10 TYR 87 HB3 -0.06 -0.04 -0.07 -0.04 2.98 2.77 1j3gA10 TYR 87 HD2 -0.02 -0.00 -0.18 -0.04 7.15 6.90 1j3gA10 TYR 87 HE2 -0.07 -0.00 -0.09 -0.04 6.85 6.64 1j3gA10 VAL 88 H 0.06 0.04 0.04 -0.55 8.24 7.84 1j3gA10 VAL 88 HA 0.13 0.01 0.44 -0.75 4.13 3.96 1j3gA10 VAL 88 HB -0.12 0.36 0.34 -0.04 2.12 2.66 1j3gA10 VAL 88 HG13 0.15 0.01 -0.03 -0.04 0.97 1.05 1j3gA10 VAL 88 HG23 -0.36 -0.07 -0.07 -0.04 0.95 0.42 1j3gA10 PRO 89 HA -0.57 0.12 0.50 -0.51 4.44 3.99 1j3gA10 PRO 89 HB2 -0.47 0.01 0.15 -0.04 2.28 1.93 1j3gA10 PRO 89 HB3 -1.44 -0.03 0.11 -0.04 2.02 0.62 1j3gA10 PRO 89 HG2 -0.23 0.09 0.01 -0.04 2.03 1.86 1j3gA10 PRO 89 HG3 -0.78 0.03 0.05 -0.04 2.03 1.29 1j3gA10 PRO 89 HD2 0.03 0.16 0.21 -0.04 3.68 4.04 1j3gA10 PRO 89 HD3 -0.62 0.02 0.09 -0.04 3.65 3.09 1j3gA10 PHE 90 H -0.15 0.11 0.07 -0.55 8.34 7.81 1j3gA10 PHE 90 HA -0.03 0.06 0.22 -0.75 4.62 4.11 1j3gA10 PHE 90 HB2 -0.05 0.01 0.07 -0.04 3.15 3.15 1j3gA10 PHE 90 HB3 -0.00 0.01 0.17 -0.04 3.06 3.20 1j3gA10 PHE 90 HD2 -0.06 0.01 0.02 -0.04 7.28 7.21 1j3gA10 PHE 90 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 1j3gA10 PHE 90 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1j3gA10 ASP 91 H 0.04 0.70 -0.48 -0.55 8.40 8.12 1j3gA10 ASP 91 HA 0.07 -0.01 0.47 -0.75 4.63 4.40 1j3gA10 ASP 91 HB2 0.06 0.09 -0.20 -0.04 2.71 2.62 1j3gA10 ASP 91 HB3 0.02 -0.02 -0.09 -0.04 2.70 2.58 1j3gA10 LYS 92 H 0.06 0.06 0.02 -0.55 8.42 8.00 1j3gA10 LYS 92 HA 0.05 -0.05 0.41 -0.75 4.32 3.97 1j3gA10 LYS 92 HB2 -0.12 -0.07 -0.08 -0.04 1.87 1.56 1j3gA10 LYS 92 HB3 -0.10 0.13 0.39 -0.04 1.79 2.16 1j3gA10 LYS 92 HG2 -0.28 -0.06 0.03 -0.04 1.46 1.11 1j3gA10 LYS 92 HG3 0.14 0.12 -0.01 -0.04 1.46 1.66 1j3gA10 LYS 92 HD2 0.04 0.06 0.07 -0.04 1.69 1.81 1j3gA10 LYS 92 HD3 -0.04 -0.08 0.03 -0.04 1.68 1.55 1j3gA10 LYS 92 HE2 0.07 0.08 -0.11 -0.04 2.99 2.99 1j3gA10 LYS 92 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.91 1j3gA10 ARG 93 H 0.10 -0.01 0.09 -0.55 8.46 8.08 1j3gA10 ARG 93 HA 0.16 -0.00 0.24 -0.75 4.34 3.98 1j3gA10 ARG 93 HB2 0.10 -0.04 0.10 -0.04 1.90 2.02 1j3gA10 ARG 93 HB3 0.11 0.01 -0.17 -0.04 1.80 1.70 1j3gA10 ARG 93 HG2 0.17 -0.07 -0.07 -0.04 1.67 1.65 1j3gA10 ARG 93 HG3 0.19 0.05 -0.00 -0.04 1.67 1.87 1j3gA10 ARG 93 HD2 0.11 -0.00 0.01 -0.04 3.22 3.30 1j3gA10 ARG 93 HD3 0.21 -0.00 -0.04 -0.04 3.22 3.35 1j3gA10 ALA 94 H 0.03 0.03 0.05 -0.55 8.40 7.97 1j3gA10 ALA 94 HA -0.02 0.12 0.55 -0.75 4.34 4.23 1j3gA10 ALA 94 HB3 -0.56 0.05 -0.14 -0.04 1.41 0.72 1j3gA10 TRP 95 H 0.13 0.83 0.26 -0.55 7.97 8.65 1j3gA10 TRP 95 HA 0.02 -0.04 0.51 -0.75 4.62 4.35 1j3gA10 TRP 95 HB2 -0.01 0.09 -0.25 -0.04 3.23 3.03 1j3gA10 TRP 95 HB3 -0.04 0.06 0.05 -0.04 3.23 3.26 1j3gA10 TRP 95 HD1 -0.03 -0.07 0.02 -0.04 7.22 7.10 1j3gA10 TRP 95 HE1 -0.04 0.07 0.05 -0.04 10.20 10.24 1j3gA10 TRP 95 HE3 -0.10 0.12 0.03 -0.04 7.59 7.60 1j3gA10 TRP 95 HZ2 0.00 -0.02 -0.02 -0.04 7.44 7.36 1j3gA10 TRP 95 HZ3 -0.17 0.22 -0.16 -0.04 7.13 6.98 1j3gA10 TRP 95 HH2 -0.09 -0.02 -0.02 -0.04 7.19 7.02 1j3gA10 HIS 96 H -0.37 0.03 0.04 -0.55 8.41 7.57 1j3gA10 HIS 96 HA -0.45 0.14 0.61 -0.75 4.63 4.17 1j3gA10 HIS 96 HB2 -0.09 -0.03 0.04 -0.04 3.26 3.15 1j3gA10 HIS 96 HB3 -0.14 0.16 -0.34 -0.04 3.20 2.83 1j3gA10 HIS 96 HD2 -0.04 0.07 -0.10 -0.04 6.97 6.85 1j3gA10 HIS 96 HE1 0.10 0.11 0.02 -0.04 7.75 7.94 1j3gA10 ALA 97 H -0.75 0.16 -0.07 -0.55 8.40 7.19 1j3gA10 ALA 97 HA -0.66 0.13 0.50 -0.75 4.34 3.56 1j3gA10 ALA 97 HB3 -0.74 0.03 -0.32 -0.04 1.41 0.34 1j3gA10 GLY 98 H -0.46 0.11 -0.11 -0.55 8.43 7.42 1j3gA10 GLY 98 HA2 -0.03 0.04 0.34 -0.51 4.01 3.86 1j3gA10 GLY 98 HA3 -0.18 0.14 0.73 -0.51 4.01 4.19 1j3gA10 VAL 99 H -0.23 0.27 -0.00 -0.55 8.24 7.73 1j3gA10 VAL 99 HA -0.13 0.27 0.70 -0.75 4.13 4.21 1j3gA10 VAL 99 HB -0.08 -0.06 0.01 -0.04 2.12 1.95 1j3gA10 VAL 99 HG13 -0.03 0.02 -0.01 -0.04 0.97 0.90 1j3gA10 VAL 99 HG23 -0.02 0.03 -0.16 -0.04 0.95 0.75 1j3gA10 SER 100 H -0.09 0.64 0.30 -0.55 8.46 8.76 1j3gA10 SER 100 HA -0.01 0.08 0.49 -0.75 4.49 4.29 1j3gA10 SER 100 HB2 0.02 0.08 0.05 -0.04 3.95 4.07 1j3gA10 SER 100 HB3 0.06 0.08 -0.03 -0.04 3.93 4.00 1j3gA10 SER 101 H 0.04 0.31 0.19 -0.55 8.46 8.45 1j3gA10 SER 101 HA 0.06 0.13 0.54 -0.75 4.49 4.47 1j3gA10 SER 101 HB2 0.03 0.02 0.05 -0.04 3.95 4.01 1j3gA10 SER 101 HB3 0.03 -0.07 0.18 -0.04 3.93 4.03 1j3gA10 TYR 102 H 0.11 0.67 0.22 -0.55 8.29 8.75 1j3gA10 TYR 102 HA -0.01 0.13 0.45 -0.75 4.56 4.37 1j3gA10 TYR 102 HB2 0.00 0.01 -0.15 -0.04 3.06 2.88 1j3gA10 TYR 102 HB3 0.02 0.01 -0.02 -0.04 2.98 2.94 1j3gA10 TYR 102 HD2 -0.01 0.14 0.04 -0.04 7.15 7.27 1j3gA10 TYR 102 HE2 -0.05 0.12 0.00 -0.04 6.85 6.88 1j3gA10 GLN 103 H -0.61 0.20 0.08 -0.55 8.47 7.60 1j3gA10 GLN 103 HA -0.26 0.00 0.34 -0.75 4.36 3.69 1j3gA10 GLN 103 HB2 -0.21 0.10 -0.05 -0.04 2.15 1.95 1j3gA10 GLN 103 HB3 -0.16 0.01 0.16 -0.04 2.02 1.99 1j3gA10 GLN 103 HG2 -0.39 -0.03 0.09 -0.04 2.40 2.03 1j3gA10 GLN 103 HG3 -1.26 -0.03 0.05 -0.04 2.39 1.11 1j3gA10 GLN 103 HE21 -0.20 -0.05 0.03 -0.04 6.97 6.71 1j3gA10 GLN 103 HE22 0.02 0.02 0.05 -0.04 7.69 7.74 1j3gA10 GLY 104 H -0.09 0.07 -0.10 -0.55 8.43 7.77 1j3gA10 GLY 104 HA2 -0.03 -0.03 0.22 -0.51 4.01 3.67 1j3gA10 GLY 104 HA3 -0.03 0.05 0.40 -0.51 4.01 3.92 1j3gA10 ARG 105 H 0.01 0.20 -0.38 -0.55 8.46 7.74 1j3gA10 ARG 105 HA 0.04 0.09 0.81 -0.75 4.34 4.53 1j3gA10 ARG 105 HB2 0.05 0.09 -0.06 -0.04 1.90 1.94 1j3gA10 ARG 105 HB3 0.09 0.04 0.06 -0.04 1.80 1.94 1j3gA10 ARG 105 HG2 0.10 -0.03 -0.04 -0.04 1.67 1.67 1j3gA10 ARG 105 HG3 0.10 0.08 0.00 -0.04 1.67 1.81 1j3gA10 ARG 105 HD2 0.05 -0.03 0.09 -0.04 3.22 3.29 1j3gA10 ARG 105 HD3 0.04 0.05 0.12 -0.04 3.22 3.39 1j3gA10 GLU 106 H 0.07 0.18 0.16 -0.55 8.60 8.46 1j3gA10 GLU 106 HA 0.05 0.18 0.98 -0.75 4.29 4.75 1j3gA10 GLU 106 HB2 0.03 0.01 -0.00 -0.04 2.09 2.09 1j3gA10 GLU 106 HB3 0.05 -0.01 0.09 -0.04 1.99 2.08 1j3gA10 GLU 106 HG2 0.04 0.06 -0.07 -0.04 2.34 2.33 1j3gA10 GLU 106 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 1j3gA10 ARG 107 H 0.03 0.81 0.35 -0.55 8.46 9.10 1j3gA10 ARG 107 HA 0.30 0.07 0.75 -0.75 4.34 4.70 1j3gA10 ARG 107 HB2 -0.18 -0.07 0.05 -0.04 1.90 1.66 1j3gA10 ARG 107 HB3 -0.68 0.11 0.06 -0.04 1.80 1.24 1j3gA10 ARG 107 HG2 0.24 0.08 -0.23 -0.04 1.67 1.72 1j3gA10 ARG 107 HG3 0.07 -0.02 -0.52 -0.04 1.67 1.16 1j3gA10 ARG 107 HD2 0.08 0.04 -0.25 -0.04 3.22 3.05 1j3gA10 ARG 107 HD3 -0.04 -0.03 -0.26 -0.04 3.22 2.84 1j3gA10 CYS 108 H 0.24 0.17 0.07 -0.55 8.50 8.44 1j3gA10 CYS 108 HA 0.02 0.09 0.54 -0.75 4.58 4.48 1j3gA10 CYS 108 HB2 0.12 -0.01 0.05 -0.04 2.97 3.10 1j3gA10 CYS 108 HB3 0.19 0.01 -0.01 -0.04 2.97 3.12 1j3gA10 ASN 109 H -0.35 0.15 -0.07 -0.55 8.53 7.72 1j3gA10 ASN 109 HA 0.01 0.32 0.51 -0.75 4.76 4.84 1j3gA10 ASN 109 HB2 0.26 -0.06 -0.15 -0.04 2.88 2.89 1j3gA10 ASN 109 HB3 0.35 -0.03 -0.01 -0.04 2.79 3.06 1j3gA10 ASN 109 HD21 0.20 -0.09 -0.31 -0.04 7.03 6.79 1j3gA10 ASN 109 HD22 0.10 0.05 -0.15 -0.04 7.74 7.70 1j3gA10 ASP 110 H -0.09 0.16 -0.06 -0.55 8.40 7.86 1j3gA10 ASP 110 HA -0.41 0.20 0.70 -0.75 4.63 4.37 1j3gA10 ASP 110 HB2 -0.48 -0.05 -0.27 -0.04 2.71 1.87 1j3gA10 ASP 110 HB3 -0.35 -0.17 0.08 -0.04 2.70 2.21 1j3gA10 PHE 111 H -0.74 0.32 -0.25 -0.55 8.34 7.11 1j3gA10 PHE 111 HA 0.16 0.21 0.50 -0.75 4.62 4.74 1j3gA10 PHE 111 HB2 0.08 0.02 0.02 -0.04 3.15 3.23 1j3gA10 PHE 111 HB3 0.10 0.01 -0.14 -0.04 3.06 2.99 1j3gA10 PHE 111 HD2 0.06 0.02 -0.29 -0.04 7.28 7.03 1j3gA10 PHE 111 HE2 0.04 -0.02 -0.03 -0.04 7.38 7.33 1j3gA10 PHE 111 HZ 0.03 0.14 0.14 -0.04 7.32 7.59 1j3gA10 SER 112 H 0.25 0.19 -0.53 -0.55 8.46 7.83 1j3gA10 SER 112 HA 0.15 0.14 0.80 -0.75 4.49 4.82 1j3gA10 SER 112 HB2 0.14 0.04 -0.09 -0.04 3.95 4.00 1j3gA10 SER 112 HB3 0.11 -0.13 -0.08 -0.04 3.93 3.80 1j3gA10 ILE 113 H -0.07 0.15 -0.13 -0.55 8.25 7.65 1j3gA10 ILE 113 HA -0.97 0.10 0.38 -0.75 4.18 2.94 1j3gA10 ILE 113 HB -0.39 -0.03 -0.01 -0.04 1.89 1.42 1j3gA10 ILE 113 HG12 -0.93 0.06 -0.09 -0.04 1.49 0.48 1j3gA10 ILE 113 HG13 -0.41 -0.03 -0.04 -0.04 1.21 0.68 1j3gA10 ILE 113 HG23 0.03 0.02 0.02 -0.04 0.93 0.96 1j3gA10 ILE 113 HD13 -0.40 0.03 -0.05 -0.04 0.88 0.42 1j3gA10 GLY 114 H 0.05 0.47 -0.02 -0.55 8.43 8.38 1j3gA10 GLY 114 HA2 0.05 0.08 0.64 -0.51 4.01 4.27 1j3gA10 GLY 114 HA3 0.09 0.01 0.56 -0.51 4.01 4.16 1j3gA10 ILE 115 H 0.07 0.26 0.41 -0.55 8.25 8.45 1j3gA10 ILE 115 HA 0.01 0.16 0.68 -0.75 4.18 4.28 1j3gA10 ILE 115 HB 0.01 -0.08 0.02 -0.04 1.89 1.80 1j3gA10 ILE 115 HG12 0.05 0.05 -0.60 -0.04 1.49 0.95 1j3gA10 ILE 115 HG13 0.08 -0.03 -0.10 -0.04 1.21 1.12 1j3gA10 ILE 115 HG23 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1j3gA10 ILE 115 HD13 0.05 0.01 -0.01 -0.04 0.88 0.89 1j3gA10 GLU 116 H -0.02 0.58 0.45 -0.55 8.60 9.06 1j3gA10 GLU 116 HA -0.00 0.24 0.73 -0.75 4.29 4.50 1j3gA10 GLU 116 HB2 0.08 0.04 0.05 -0.04 2.09 2.21 1j3gA10 GLU 116 HB3 -0.08 -0.04 0.12 -0.04 1.99 1.94 1j3gA10 GLU 116 HG2 -0.18 0.01 -0.17 -0.04 2.34 1.96 1j3gA10 GLU 116 HG3 -0.36 0.04 0.11 -0.04 2.34 2.09 1j3gA10 LEU 117 H -0.19 0.28 0.32 -0.55 8.37 8.23 1j3gA10 LEU 117 HA -0.06 0.15 1.09 -0.75 4.35 4.77 1j3gA10 LEU 117 HB2 -0.25 -0.01 0.13 -0.04 1.64 1.47 1j3gA10 LEU 117 HB3 -0.11 0.03 -0.01 -0.04 1.64 1.51 1j3gA10 LEU 117 HG -0.18 -0.00 -0.13 -0.04 1.64 1.28 1j3gA10 LEU 117 HD13 -0.71 -0.02 -0.07 -0.04 0.93 0.09 1j3gA10 LEU 117 HD23 -0.03 0.03 -0.01 -0.04 0.89 0.83 1j3gA10 GLU 118 H 0.02 0.81 0.37 -0.55 8.60 9.25 1j3gA10 GLU 118 HA 0.03 0.42 1.12 -0.75 4.29 5.11 1j3gA10 GLU 118 HB2 0.02 -0.05 -0.09 -0.04 2.09 1.93 1j3gA10 GLU 118 HB3 0.05 -0.01 -0.10 -0.04 1.99 1.89 1j3gA10 GLU 118 HG2 0.23 -0.10 -0.18 -0.04 2.34 2.25 1j3gA10 GLU 118 HG3 0.20 0.15 0.22 -0.04 2.34 2.87 1j3gA10 GLY 119 H 0.11 0.70 0.38 -0.55 8.43 9.07 1j3gA10 GLY 119 HA2 0.14 0.05 0.57 -0.51 4.01 4.25 1j3gA10 GLY 119 HA3 0.12 0.04 0.25 -0.51 4.01 3.91 1j3gA10 THR 120 H -0.05 0.26 0.04 -0.55 8.28 7.98 1j3gA10 THR 120 HA -0.06 0.13 0.71 -0.75 4.39 4.41 1j3gA10 THR 120 HB -0.19 0.03 0.02 -0.04 4.32 4.14 1j3gA10 THR 120 HG23 -0.47 0.01 -0.13 -0.04 1.22 0.59 1j3gA10 ASP 121 H -0.05 0.23 0.10 -0.55 8.40 8.13 1j3gA10 ASP 121 HA -0.04 0.09 0.32 -0.75 4.63 4.25 1j3gA10 ASP 121 HB2 -0.07 -0.00 -0.05 -0.04 2.71 2.55 1j3gA10 ASP 121 HB3 -0.07 0.10 -0.16 -0.04 2.70 2.52 1j3gA10 THR 122 H -0.07 0.05 -0.23 -0.55 8.28 7.48 1j3gA10 THR 122 HA -0.36 0.04 0.16 -0.75 4.39 3.48 1j3gA10 THR 122 HB -0.05 -0.02 0.13 -0.04 4.32 4.34 1j3gA10 THR 122 HG23 0.10 0.01 -0.08 -0.04 1.22 1.21 1j3gA10 LEU 123 H -0.19 0.24 -0.40 -0.55 8.37 7.48 1j3gA10 LEU 123 HA -0.12 0.02 0.44 -0.75 4.35 3.94 1j3gA10 LEU 123 HB2 -0.08 0.15 0.14 -0.04 1.64 1.81 1j3gA10 LEU 123 HB3 -0.10 -0.14 0.12 -0.04 1.64 1.49 1j3gA10 LEU 123 HG -0.05 0.07 -0.14 -0.04 1.64 1.48 1j3gA10 LEU 123 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.89 1j3gA10 LEU 123 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 1j3gA10 ALA 124 H -0.10 0.09 0.19 -0.55 8.40 8.04 1j3gA10 ALA 124 HA -0.08 -0.04 0.38 -0.75 4.34 3.84 1j3gA10 ALA 124 HB3 -0.04 -0.00 0.12 -0.04 1.41 1.44 1j3gA10 TYR 125 H 0.02 0.09 0.12 -0.55 8.29 7.96 1j3gA10 TYR 125 HA -0.05 0.17 0.45 -0.75 4.56 4.38 1j3gA10 TYR 125 HB2 -0.10 -0.08 0.05 -0.04 3.06 2.88 1j3gA10 TYR 125 HB3 -0.16 -0.02 0.01 -0.04 2.98 2.77 1j3gA10 TYR 125 HD2 0.02 -0.02 0.02 -0.04 7.15 7.13 1j3gA10 TYR 125 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 1j3gA10 THR 126 H -0.01 -0.02 -0.21 -0.55 8.28 7.49 1j3gA10 THR 126 HA -0.05 -0.02 0.43 -0.75 4.39 4.00 1j3gA10 THR 126 HB -0.03 -0.09 0.15 -0.04 4.32 4.31 1j3gA10 THR 126 HG23 -0.02 0.07 -0.05 -0.04 1.22 1.18 1j3gA10 ASP 127 H -0.15 0.14 0.07 -0.55 8.40 7.91 1j3gA10 ASP 127 HA -0.71 0.03 0.42 -0.75 4.63 3.62 1j3gA10 ASP 127 HB2 -0.02 0.01 0.02 -0.04 2.71 2.68 1j3gA10 ASP 127 HB3 0.04 0.06 -0.09 -0.04 2.70 2.66 1j3gA10 ALA 128 H -0.07 0.04 -0.75 -0.55 8.40 7.07 1j3gA10 ALA 128 HA 0.01 0.02 0.47 -0.75 4.34 4.09 1j3gA10 ALA 128 HB3 -0.01 0.05 0.05 -0.04 1.41 1.45 1j3gA10 GLN 129 H -0.10 0.82 -0.03 -0.55 8.47 8.61 1j3gA10 GLN 129 HA 0.03 0.04 0.44 -0.75 4.36 4.12 1j3gA10 GLN 129 HB2 -0.21 0.01 0.08 -0.04 2.15 2.00 1j3gA10 GLN 129 HB3 0.01 -0.05 -0.07 -0.04 2.02 1.88 1j3gA10 GLN 129 HG2 0.02 -0.07 0.02 -0.04 2.40 2.32 1j3gA10 GLN 129 HG3 -0.01 0.21 0.21 -0.04 2.39 2.75 1j3gA10 GLN 129 HE21 0.14 -0.07 -0.02 -0.04 6.97 6.98 1j3gA10 GLN 129 HE22 -0.03 -0.03 0.02 -0.04 7.69 7.60 1j3gA10 TYR 130 H -0.25 0.13 -0.11 -0.55 8.29 7.51 1j3gA10 TYR 130 HA 0.12 0.03 0.31 -0.75 4.56 4.27 1j3gA10 TYR 130 HB2 0.00 0.09 0.06 -0.04 3.06 3.17 1j3gA10 TYR 130 HB3 0.04 0.00 -0.02 -0.04 2.98 2.96 1j3gA10 TYR 130 HD2 -0.19 0.01 -0.00 -0.04 7.15 6.92 1j3gA10 TYR 130 HE2 -0.23 -0.02 -0.04 -0.04 6.85 6.51 1j3gA10 GLN 131 H 0.13 0.43 -0.27 -0.55 8.47 8.22 1j3gA10 GLN 131 HA 0.11 0.07 0.38 -0.75 4.36 4.16 1j3gA10 GLN 131 HB2 0.06 0.04 0.17 -0.04 2.15 2.37 1j3gA10 GLN 131 HB3 0.06 0.01 0.01 -0.04 2.02 2.05 1j3gA10 GLN 131 HG2 0.08 0.02 -0.04 -0.04 2.40 2.41 1j3gA10 GLN 131 HG3 0.11 0.08 -0.03 -0.04 2.39 2.51 1j3gA10 GLN 131 HE21 0.03 -0.01 -0.39 -0.04 6.97 6.55 1j3gA10 GLN 131 HE22 0.03 -0.03 -0.11 -0.04 7.69 7.53 1j3gA10 GLN 132 H 0.08 0.72 0.09 -0.55 8.47 8.81 1j3gA10 GLN 132 HA 0.08 0.02 0.57 -0.75 4.36 4.27 1j3gA10 GLN 132 HB2 0.06 0.08 0.11 -0.04 2.15 2.36 1j3gA10 GLN 132 HB3 0.07 -0.00 0.07 -0.04 2.02 2.11 1j3gA10 GLN 132 HG2 0.04 0.02 0.10 -0.04 2.40 2.52 1j3gA10 GLN 132 HG3 0.04 0.04 0.04 -0.04 2.39 2.47 1j3gA10 GLN 132 HE21 0.04 -0.04 -0.07 -0.04 6.97 6.85 1j3gA10 GLN 132 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 1j3gA10 LEU 133 H 0.16 0.71 -0.15 -0.55 8.37 8.55 1j3gA10 LEU 133 HA 0.16 -0.00 0.41 -0.75 4.35 4.16 1j3gA10 LEU 133 HB2 0.16 -0.01 0.04 -0.04 1.64 1.78 1j3gA10 LEU 133 HB3 0.35 0.07 0.06 -0.04 1.64 2.08 1j3gA10 LEU 133 HG 0.35 0.01 -0.22 -0.04 1.64 1.75 1j3gA10 LEU 133 HD13 0.11 -0.02 -0.02 -0.04 0.93 0.96 1j3gA10 LEU 133 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.66 1j3gA10 ALA 134 H 0.30 0.57 -0.23 -0.55 8.40 8.49 1j3gA10 ALA 134 HA 0.15 -0.04 0.41 -0.75 4.34 4.11 1j3gA10 ALA 134 HB3 0.00 0.05 0.03 -0.04 1.41 1.44 1j3gA10 ALA 135 H 0.11 0.39 -0.28 -0.55 8.40 8.08 1j3gA10 ALA 135 HA 0.06 0.01 0.44 -0.75 4.34 4.10 1j3gA10 ALA 135 HB3 0.07 0.02 0.14 -0.04 1.41 1.60 1j3gA10 VAL 136 H 0.11 0.65 0.01 -0.55 8.24 8.46 1j3gA10 VAL 136 HA 0.10 0.01 0.38 -0.75 4.13 3.86 1j3gA10 VAL 136 HB 0.12 0.06 0.15 -0.04 2.12 2.41 1j3gA10 VAL 136 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.96 1j3gA10 VAL 136 HG23 0.09 0.03 0.02 -0.04 0.95 1.05 1j3gA10 THR 137 H 0.16 0.71 -0.15 -0.55 8.28 8.45 1j3gA10 THR 137 HA 0.14 -0.01 0.30 -0.75 4.39 4.07 1j3gA10 THR 137 HB 0.16 0.07 0.17 -0.04 4.32 4.68 1j3gA10 THR 137 HG23 0.20 -0.03 -0.10 -0.04 1.22 1.25 1j3gA10 ASN 138 H 0.08 0.76 -0.01 -0.55 8.53 8.81 1j3gA10 ASN 138 HA 0.05 -0.06 0.44 -0.75 4.76 4.43 1j3gA10 ASN 138 HB2 0.06 0.16 0.23 -0.04 2.88 3.29 1j3gA10 ASN 138 HB3 0.06 -0.06 0.04 -0.04 2.79 2.80 1j3gA10 ASN 138 HD21 0.04 -0.02 -0.10 -0.04 7.03 6.91 1j3gA10 ASN 138 HD22 0.00 0.10 0.06 -0.04 7.74 7.87 1j3gA10 ALA 139 H 0.06 0.61 -0.18 -0.55 8.40 8.35 1j3gA10 ALA 139 HA 0.02 -0.01 0.49 -0.75 4.34 4.09 1j3gA10 ALA 139 HB3 0.05 0.06 0.10 -0.04 1.41 1.58 1j3gA10 LEU 140 H 0.08 0.73 0.05 -0.55 8.37 8.68 1j3gA10 LEU 140 HA 0.06 0.02 0.59 -0.75 4.35 4.27 1j3gA10 LEU 140 HB2 0.12 0.09 0.16 -0.04 1.64 1.96 1j3gA10 LEU 140 HB3 0.16 -0.06 0.06 -0.04 1.64 1.76 1j3gA10 LEU 140 HG 0.16 -0.01 0.00 -0.04 1.64 1.75 1j3gA10 LEU 140 HD13 0.32 -0.01 0.06 -0.04 0.93 1.26 1j3gA10 LEU 140 HD23 0.16 0.03 0.01 -0.04 0.89 1.04 1j3gA10 ILE 141 H 0.06 0.54 -0.25 -0.55 8.25 8.05 1j3gA10 ILE 141 HA 0.06 0.06 0.39 -0.75 4.18 3.94 1j3gA10 ILE 141 HB 0.03 0.23 0.18 -0.04 1.89 2.29 1j3gA10 ILE 141 HG12 0.07 -0.34 0.02 -0.04 1.49 1.19 1j3gA10 ILE 141 HG13 0.08 0.14 0.01 -0.04 1.21 1.41 1j3gA10 ILE 141 HG23 0.02 -0.04 -0.10 -0.04 0.93 0.77 1j3gA10 ILE 141 HD13 0.06 -0.00 -0.16 -0.04 0.88 0.73 1j3gA10 THR 142 H -0.01 0.39 -0.17 -0.55 8.28 7.95 1j3gA10 THR 142 HA -0.05 -0.03 0.41 -0.75 4.39 3.97 1j3gA10 THR 142 HB -0.04 0.22 0.17 -0.04 4.32 4.63 1j3gA10 THR 142 HG23 -0.06 -0.04 0.05 -0.04 1.22 1.13 1j3gA10 ARG 143 H -0.09 0.23 -0.58 -0.55 8.46 7.47 1j3gA10 ARG 143 HA -0.32 0.03 0.68 -0.75 4.34 3.98 1j3gA10 ARG 143 HB2 -0.25 0.08 0.23 -0.04 1.90 1.93 1j3gA10 ARG 143 HB3 -0.86 -0.09 0.03 -0.04 1.80 0.85 1j3gA10 ARG 143 HG2 -0.13 0.16 -0.02 -0.04 1.67 1.64 1j3gA10 ARG 143 HG3 -0.17 -0.06 0.00 -0.04 1.67 1.40 1j3gA10 ARG 143 HD2 -0.32 -0.06 0.02 -0.04 3.22 2.82 1j3gA10 ARG 143 HD3 -0.18 -0.01 -0.05 -0.04 3.22 2.94 1j3gA10 TYR 144 H -0.06 0.74 0.15 -0.55 8.29 8.57 1j3gA10 TYR 144 HA 0.01 0.15 0.78 -0.75 4.56 4.75 1j3gA10 TYR 144 HB2 0.04 -0.05 0.16 -0.04 3.06 3.18 1j3gA10 TYR 144 HB3 0.03 -0.05 -0.04 -0.04 2.98 2.89 1j3gA10 TYR 144 HD2 0.03 0.01 0.04 -0.04 7.15 7.18 1j3gA10 TYR 144 HE2 0.01 -0.04 0.00 -0.04 6.85 6.78 1j3gA10 PRO 145 HA 0.06 0.03 0.53 -0.51 4.44 4.56 1j3gA10 PRO 145 HB2 0.03 -0.05 0.02 -0.04 2.28 2.24 1j3gA10 PRO 145 HB3 0.02 0.14 0.02 -0.04 2.02 2.16 1j3gA10 PRO 145 HG2 0.04 -0.03 0.16 -0.04 2.03 2.16 1j3gA10 PRO 145 HG3 0.02 0.03 0.05 -0.04 2.03 2.08 1j3gA10 PRO 145 HD2 0.09 0.04 0.16 -0.04 3.68 3.93 1j3gA10 PRO 145 HD3 0.02 0.28 -0.03 -0.04 3.65 3.88 1j3gA10 ALA 146 H 0.09 0.09 0.23 -0.55 8.40 8.26 1j3gA10 ALA 146 HA 0.07 0.13 0.50 -0.75 4.34 4.28 1j3gA10 ALA 146 HB3 0.08 0.05 -0.02 -0.04 1.41 1.49 1j3gA10 ILE 147 H 0.09 0.22 0.16 -0.55 8.25 8.17 1j3gA10 ILE 147 HA 0.08 0.18 0.32 -0.75 4.18 4.00 1j3gA10 ILE 147 HB 0.10 0.05 0.07 -0.04 1.89 2.07 1j3gA10 ILE 147 HG12 0.09 -0.11 -0.28 -0.04 1.49 1.16 1j3gA10 ILE 147 HG13 0.10 0.03 -0.20 -0.04 1.21 1.10 1j3gA10 ILE 147 HG23 0.12 0.02 -0.08 -0.04 0.93 0.95 1j3gA10 ILE 147 HD13 0.13 0.06 -0.10 -0.04 0.88 0.93 1j3gA10 ALA 148 H 0.07 0.01 -0.51 -0.55 8.40 7.43 1j3gA10 ALA 148 HA 0.06 0.08 0.35 -0.75 4.34 4.08 1j3gA10 ALA 148 HB3 0.05 0.01 -0.01 -0.04 1.41 1.41 1j3gA10 ASN 149 H 0.08 0.55 -0.33 -0.55 8.53 8.29 1j3gA10 ASN 149 HA 0.10 0.09 0.51 -0.75 4.76 4.70 1j3gA10 ASN 149 HB2 0.08 0.03 0.02 -0.04 2.88 2.96 1j3gA10 ASN 149 HB3 0.10 -0.05 0.19 -0.04 2.79 2.98 1j3gA10 ASN 149 HD21 0.04 -0.03 -0.16 -0.04 7.03 6.84 1j3gA10 ASN 149 HD22 0.04 0.02 -0.09 -0.04 7.74 7.67 1j3gA10 ASN 150 H 0.07 0.54 -0.20 -0.55 8.53 8.39 1j3gA10 ASN 150 HA -0.03 0.10 0.57 -0.75 4.76 4.65 1j3gA10 ASN 150 HB2 0.08 -0.08 -0.37 -0.04 2.88 2.47 1j3gA10 ASN 150 HB3 0.04 -0.08 0.07 -0.04 2.79 2.78 1j3gA10 ASN 150 HD21 0.17 -0.09 -0.07 -0.04 7.03 7.01 1j3gA10 ASN 150 HD22 0.21 0.03 -0.06 -0.04 7.74 7.89 1j3gA10 MET 151 H -0.40 0.28 -0.04 -0.55 8.47 7.76 1j3gA10 MET 151 HA -0.04 0.20 0.85 -0.75 4.52 4.78 1j3gA10 MET 151 HB2 0.01 -0.03 0.07 -0.04 2.15 2.16 1j3gA10 MET 151 HB3 0.28 -0.03 0.01 -0.04 2.03 2.24 1j3gA10 MET 151 HG2 0.44 -0.03 -0.09 -0.04 2.63 2.91 1j3gA10 MET 151 HG3 0.17 0.11 -0.20 -0.04 2.56 2.60 1j3gA10 MET 151 HE3 0.13 0.02 -0.09 -0.04 2.10 2.12 1j3gA10 THR 152 H -0.12 0.67 0.31 -0.55 8.28 8.59 1j3gA10 THR 152 HA -0.18 0.10 0.56 -0.75 4.39 4.11 1j3gA10 THR 152 HB -0.76 0.05 -0.22 -0.04 4.32 3.34 1j3gA10 THR 152 HG23 -0.10 0.04 -0.19 -0.04 1.22 0.93 1j3gA10 GLY 153 H -0.09 0.19 0.05 -0.55 8.43 8.04 1j3gA10 GLY 153 HA2 -0.43 0.06 0.51 -0.51 4.01 3.65 1j3gA10 GLY 153 HA3 -0.25 0.22 0.60 -0.51 4.01 4.07 1j3gA10 HIS 154 H -0.33 0.48 0.42 -0.55 8.41 8.44 1j3gA10 HIS 154 HA -0.12 0.24 0.88 -0.75 4.63 4.88 1j3gA10 HIS 154 HB2 -0.12 -0.05 0.11 -0.04 3.26 3.17 1j3gA10 HIS 154 HB3 -0.13 0.09 0.12 -0.04 3.20 3.24 1j3gA10 HIS 154 HD2 -0.27 -0.01 -0.00 -0.04 6.97 6.64 1j3gA10 HIS 154 HE1 -0.46 0.02 -0.16 -0.04 7.75 7.10 1j3gA10 CYS 155 H -0.01 0.45 -0.03 -0.55 8.50 8.36 1j3gA10 CYS 155 HA 0.02 0.23 0.77 -0.75 4.58 4.85 1j3gA10 CYS 155 HB2 0.03 -0.05 -0.22 -0.04 2.97 2.69 1j3gA10 CYS 155 HB3 0.04 -0.12 -0.53 -0.04 2.97 2.32 1j3gA10 ASN 156 H 0.01 -0.00 -0.16 -0.55 8.53 7.83 1j3gA10 ASN 156 HA 0.03 0.33 0.56 -0.75 4.76 4.92 1j3gA10 ASN 156 HB2 0.02 0.15 0.13 -0.04 2.88 3.14 1j3gA10 ASN 156 HB3 -0.01 -0.24 0.16 -0.04 2.79 2.67 1j3gA10 ASN 156 HD21 -0.21 0.02 0.12 -0.04 7.03 6.92 1j3gA10 ASN 156 HD22 0.01 0.01 0.05 -0.04 7.74 7.77 1j3gA10 ILE 157 H 0.03 0.29 -0.96 -0.55 8.25 7.05 1j3gA10 ILE 157 HA 0.07 0.39 0.63 -0.75 4.18 4.52 1j3gA10 ILE 157 HB 0.02 -0.04 0.08 -0.04 1.89 1.91 1j3gA10 ILE 157 HG12 0.01 -0.01 -0.16 -0.04 1.49 1.29 1j3gA10 ILE 157 HG13 0.00 -0.03 -0.06 -0.04 1.21 1.08 1j3gA10 ILE 157 HG23 0.02 -0.06 -0.03 -0.04 0.93 0.83 1j3gA10 ILE 157 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 1j3gA10 ALA 158 H 0.02 0.04 -0.52 -0.55 8.40 7.39 1j3gA10 ALA 158 HA -0.03 0.07 0.46 -0.75 4.34 4.09 1j3gA10 ALA 158 HB3 -0.02 0.00 -0.01 -0.04 1.41 1.35 1j3gA10 PRO 159 HA -0.03 0.12 0.63 -0.51 4.44 4.65 1j3gA10 PRO 159 HB2 -0.01 -0.11 -0.01 -0.04 2.28 2.11 1j3gA10 PRO 159 HB3 -0.01 0.07 0.06 -0.04 2.02 2.10 1j3gA10 PRO 159 HG2 0.01 0.06 0.18 -0.04 2.03 2.24 1j3gA10 PRO 159 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 1j3gA10 PRO 159 HD2 0.01 0.14 0.27 -0.04 3.68 4.06 1j3gA10 PRO 159 HD3 -0.01 0.13 0.15 -0.04 3.65 3.88 1j3gA10 GLU 160 H -0.09 0.24 0.21 -0.55 8.60 8.42 1j3gA10 GLU 160 HA -0.25 0.13 0.29 -0.75 4.29 3.71 1j3gA10 GLU 160 HB2 -0.23 0.10 0.16 -0.04 2.09 2.08 1j3gA10 GLU 160 HB3 -0.24 -0.05 0.12 -0.04 1.99 1.78 1j3gA10 GLU 160 HG2 -1.21 -0.09 -0.09 -0.04 2.34 0.90 1j3gA10 GLU 160 HG3 -1.13 0.07 0.04 -0.04 2.34 1.28 1j3gA10 ARG 161 H -0.05 0.05 -0.38 -0.55 8.46 7.52 1j3gA10 ARG 161 HA 0.09 -0.01 0.18 -0.75 4.34 3.85 1j3gA10 ARG 161 HB2 0.01 -0.02 0.06 -0.04 1.90 1.90 1j3gA10 ARG 161 HB3 0.03 0.06 -0.05 -0.04 1.80 1.80 1j3gA10 ARG 161 HG2 0.04 0.02 0.00 -0.04 1.67 1.70 1j3gA10 ARG 161 HG3 0.08 -0.02 0.07 -0.04 1.67 1.76 1j3gA10 ARG 161 HD2 0.04 0.00 0.01 -0.04 3.22 3.22 1j3gA10 ARG 161 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 1j3gA10 LYS 162 H 0.05 0.53 -0.45 -0.55 8.42 8.00 1j3gA10 LYS 162 HA 0.13 0.01 0.81 -0.75 4.32 4.52 1j3gA10 LYS 162 HB2 0.05 0.13 -0.01 -0.04 1.87 1.99 1j3gA10 LYS 162 HB3 0.06 -0.05 0.02 -0.04 1.79 1.77 1j3gA10 LYS 162 HG2 0.04 0.01 -0.01 -0.04 1.46 1.46 1j3gA10 LYS 162 HG3 0.06 0.06 -0.04 -0.04 1.46 1.50 1j3gA10 LYS 162 HD2 0.04 -0.01 -0.24 -0.04 1.69 1.44 1j3gA10 LYS 162 HD3 0.03 0.00 -0.10 -0.04 1.68 1.57 1j3gA10 LYS 162 HE2 0.03 0.01 -0.02 -0.04 2.99 2.96 1j3gA10 LYS 162 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.93 1j3gA10 THR 163 H 0.15 0.08 0.22 -0.55 8.28 8.18 1j3gA10 THR 163 HA 0.09 0.13 0.91 -0.75 4.39 4.76 1j3gA10 THR 163 HB 0.18 -0.06 0.04 -0.04 4.32 4.44 1j3gA10 THR 163 HG23 0.23 0.00 0.00 -0.04 1.22 1.41 1j3gA10 ASP 164 H 0.07 0.30 0.37 -0.55 8.40 8.59 1j3gA10 ASP 164 HA 0.04 0.11 0.45 -0.75 4.63 4.48 1j3gA10 ASP 164 HB2 0.04 -0.03 -0.26 -0.04 2.71 2.42 1j3gA10 ASP 164 HB3 0.08 0.08 -0.05 -0.04 2.70 2.77 1j3gA10 PRO 165 HA 0.04 0.11 0.50 -0.51 4.44 4.58 1j3gA10 PRO 165 HB2 0.03 0.05 0.23 -0.04 2.28 2.55 1j3gA10 PRO 165 HB3 0.03 0.03 0.12 -0.04 2.02 2.15 1j3gA10 PRO 165 HG2 0.06 0.08 0.08 -0.04 2.03 2.21 1j3gA10 PRO 165 HG3 0.05 0.06 0.09 -0.04 2.03 2.19 1j3gA10 PRO 165 HD2 0.10 0.15 0.12 -0.04 3.68 4.00 1j3gA10 PRO 165 HD3 0.07 0.12 0.16 -0.04 3.65 3.96 1j3gA10 GLY 166 H 0.06 0.42 -0.29 -0.55 8.43 8.07 1j3gA10 GLY 166 HA2 0.06 -0.00 0.29 -0.51 4.01 3.85 1j3gA10 GLY 166 HA3 0.06 0.18 0.77 -0.51 4.01 4.51 1j3gA10 PRO 167 HA 0.01 0.13 0.58 -0.51 4.44 4.66 1j3gA10 PRO 167 HB2 -0.06 -0.03 -0.00 -0.04 2.28 2.14 1j3gA10 PRO 167 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1j3gA10 PRO 167 HG2 0.11 -0.03 0.20 -0.04 2.03 2.26 1j3gA10 PRO 167 HG3 0.17 -0.09 0.17 -0.04 2.03 2.24 1j3gA10 PRO 167 HD2 0.08 0.19 0.27 -0.04 3.68 4.19 1j3gA10 PRO 167 HD3 0.08 0.13 0.28 -0.04 3.65 4.11 1j3gA10 SER 168 H 0.05 0.14 0.09 -0.55 8.46 8.19 1j3gA10 SER 168 HA 0.03 -0.01 0.29 -0.75 4.49 4.05 1j3gA10 SER 168 HB2 0.11 -0.01 -0.13 -0.04 3.95 3.88 1j3gA10 SER 168 HB3 0.26 0.20 0.07 -0.04 3.93 4.42 1j3gA10 PHE 169 H -0.18 0.05 -0.21 -0.55 8.34 7.45 1j3gA10 PHE 169 HA -0.36 0.21 0.27 -0.75 4.62 3.99 1j3gA10 PHE 169 HB2 -0.53 0.05 -0.19 -0.04 3.15 2.44 1j3gA10 PHE 169 HB3 -1.00 -0.04 -0.09 -0.04 3.06 1.89 1j3gA10 PHE 169 HD2 -1.24 0.00 -0.12 -0.04 7.28 5.88 1j3gA10 PHE 169 HE2 -0.78 0.04 -0.12 -0.04 7.38 6.48 1j3gA10 PHE 169 HZ -1.75 0.06 -0.10 -0.04 7.32 5.49 1j3gA10 ASP 170 H -0.23 0.13 -0.49 -0.55 8.40 7.26 1j3gA10 ASP 170 HA -0.17 -0.01 0.31 -0.75 4.63 4.01 1j3gA10 ASP 170 HB2 -0.18 0.10 -0.01 -0.04 2.71 2.57 1j3gA10 ASP 170 HB3 -0.74 0.08 0.09 -0.04 2.70 2.10 1j3gA10 TRP 171 H -0.12 0.11 -0.08 -0.55 7.97 7.34 1j3gA10 TRP 171 HA -0.02 0.13 0.27 -0.75 4.62 4.24 1j3gA10 TRP 171 HB2 0.01 -0.03 0.02 -0.04 3.23 3.19 1j3gA10 TRP 171 HB3 0.04 0.09 -0.05 -0.04 3.23 3.27 1j3gA10 TRP 171 HD1 0.04 -0.03 -0.06 -0.04 7.22 7.14 1j3gA10 TRP 171 HE1 0.05 0.07 -0.09 -0.04 10.20 10.20 1j3gA10 TRP 171 HE3 0.20 -0.05 -0.02 -0.04 7.59 7.69 1j3gA10 TRP 171 HZ2 -0.01 -0.01 -0.12 -0.04 7.44 7.26 1j3gA10 TRP 171 HZ3 0.36 0.05 -0.11 -0.04 7.13 7.39 1j3gA10 TRP 171 HH2 -0.03 0.03 -0.16 -0.04 7.19 6.99 1j3gA10 ALA 172 H 0.06 -0.03 -0.39 -0.55 8.40 7.50 1j3gA10 ALA 172 HA 0.07 0.15 0.47 -0.75 4.34 4.28 1j3gA10 ALA 172 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 1j3gA10 ARG 173 H -0.14 0.00 -0.15 -0.55 8.46 7.62 1j3gA10 ARG 173 HA -0.08 0.10 0.49 -0.75 4.34 4.09 1j3gA10 ARG 173 HB2 -0.48 0.07 0.17 -0.04 1.90 1.62 1j3gA10 ARG 173 HB3 -0.19 0.03 0.01 -0.04 1.80 1.61 1j3gA10 ARG 173 HG2 -0.06 0.05 0.01 -0.04 1.67 1.63 1j3gA10 ARG 173 HG3 -0.11 -0.09 0.05 -0.04 1.67 1.47 1j3gA10 ARG 173 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.16 1j3gA10 ARG 173 HD3 0.03 0.03 0.00 -0.04 3.22 3.24 1j3gA10 PHE 174 H -0.28 0.57 0.01 -0.55 8.34 8.08 1j3gA10 PHE 174 HA -0.21 0.03 0.25 -0.75 4.62 3.94 1j3gA10 PHE 174 HB2 -1.02 0.06 0.07 -0.04 3.15 2.22 1j3gA10 PHE 174 HB3 -0.27 -0.04 0.02 -0.04 3.06 2.73 1j3gA10 PHE 174 HD2 0.15 -0.02 -0.10 -0.04 7.28 7.27 1j3gA10 PHE 174 HE2 0.23 0.02 -0.13 -0.04 7.38 7.45 1j3gA10 PHE 174 HZ 0.19 0.03 -0.16 -0.04 7.32 7.33 1j3gA10 ARG 175 H 0.20 0.51 -0.07 -0.55 8.46 8.54 1j3gA10 ARG 175 HA 0.07 0.03 0.29 -0.75 4.34 3.97 1j3gA10 ARG 175 HB2 0.31 -0.05 0.12 -0.04 1.90 2.24 1j3gA10 ARG 175 HB3 0.10 0.01 0.02 -0.04 1.80 1.88 1j3gA10 ARG 175 HG2 0.09 0.04 0.02 -0.04 1.67 1.78 1j3gA10 ARG 175 HG3 0.07 -0.09 -0.02 -0.04 1.67 1.60 1j3gA10 ARG 175 HD2 0.02 -0.04 -0.05 -0.04 3.22 3.11 1j3gA10 ARG 175 HD3 0.03 -0.04 -0.11 -0.04 3.22 3.06 1j3gA10 ALA 176 H -0.02 0.23 -0.33 -0.55 8.40 7.73 1j3gA10 ALA 176 HA -0.03 0.05 0.62 -0.75 4.34 4.22 1j3gA10 ALA 176 HB3 -0.03 -0.01 0.09 -0.04 1.41 1.42 1j3gA10 LEU 177 H -0.14 0.43 -0.05 -0.55 8.37 8.07 1j3gA10 LEU 177 HA -0.08 -0.05 0.37 -0.75 4.35 3.83 1j3gA10 LEU 177 HB2 -0.22 0.05 0.10 -0.04 1.64 1.52 1j3gA10 LEU 177 HB3 -0.10 -0.06 -0.12 -0.04 1.64 1.32 1j3gA10 LEU 177 HG -0.06 0.08 0.02 -0.04 1.64 1.64 1j3gA10 LEU 177 HD13 0.01 -0.05 -0.22 -0.04 0.93 0.63 1j3gA10 LEU 177 HD23 -0.02 -0.02 -0.03 -0.04 0.89 0.78 1j3gA10 VAL 178 H -0.35 0.41 -0.13 -0.55 8.24 7.62 1j3gA10 VAL 178 HA -0.13 0.00 0.61 -0.75 4.13 3.86 1j3gA10 VAL 178 HB -0.31 0.11 -0.03 -0.04 2.12 1.86 1j3gA10 VAL 178 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 1j3gA10 VAL 178 HG23 -0.76 -0.02 0.02 -0.04 0.95 0.16 1j3gA10 THR 179 H 0.01 0.04 0.11 -0.55 8.28 7.89 1j3gA10 THR 179 HA 0.09 0.09 0.37 -0.75 4.39 4.19 1j3gA10 THR 179 HB 0.06 -0.05 0.19 -0.04 4.32 4.48 1j3gA10 THR 179 HG23 0.06 -0.04 -0.01 -0.04 1.22 1.19 1j3gA10 PRO 180 HA 0.00 0.27 0.35 -0.51 4.44 4.55 1j3gA10 PRO 180 HB2 0.00 -0.07 0.19 -0.04 2.28 2.36 1j3gA10 PRO 180 HB3 -0.02 0.23 0.16 -0.04 2.02 2.35 1j3gA10 PRO 180 HG2 0.02 -0.08 -0.05 -0.04 2.03 1.88 1j3gA10 PRO 180 HG3 -0.02 0.03 0.06 -0.04 2.03 2.05 1j3gA10 PRO 180 HD2 0.05 -0.04 0.07 -0.04 3.68 3.72 1j3gA10 PRO 180 HD3 -0.03 0.36 0.15 -0.04 3.65 4.10 1j3gA10 SER 181 H 0.03 0.63 -0.47 -0.55 8.46 8.10 1j3gA10 SER 181 HA 0.03 -0.01 0.17 -0.75 4.49 3.93 1j3gA10 SER 181 HB2 0.03 0.17 -0.01 -0.04 3.95 4.10 1j3gA10 SER 181 HB3 0.02 0.08 0.05 -0.04 3.93 4.05 1j3gA10 SER 182 H 0.06 0.06 -0.55 -0.55 8.46 7.48 1j3gA10 SER 182 HA 0.03 0.09 0.52 -0.75 4.49 4.38 1j3gA10 SER 182 HB2 0.02 0.15 -0.27 -0.04 3.95 3.81 1j3gA10 SER 182 HB3 0.03 0.04 -0.13 -0.04 3.93 3.82 1j3gA10 HIS 183 H 0.06 0.16 -0.25 -0.55 8.41 7.85 1j3gA10 HIS 183 HA -0.00 0.08 0.47 -0.75 4.63 4.43 1j3gA10 HIS 183 HB2 -0.00 0.16 -0.05 -0.04 3.26 3.32 1j3gA10 HIS 183 HB3 -0.01 -0.09 0.05 -0.04 3.20 3.11 1j3gA10 HIS 183 HD2 -0.00 0.01 -0.00 -0.04 6.97 6.93 1j3gA10 HIS 183 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1j3gA10 LYS 184 H -0.05 0.28 -0.06 -0.55 8.42 8.04 1j3gA10 LYS 184 HA -0.21 0.09 0.40 -0.75 4.32 3.84 1j3gA10 LYS 184 HB2 -0.05 0.06 -0.09 -0.04 1.87 1.75 1j3gA10 LYS 184 HB3 -0.03 -0.05 -0.04 -0.04 1.79 1.62 1j3gA10 LYS 184 HG2 -0.03 -0.02 -0.09 -0.04 1.46 1.28 1j3gA10 LYS 184 HG3 -0.05 0.12 -0.24 -0.04 1.46 1.25 1j3gA10 LYS 184 HD2 -0.10 -0.07 0.10 -0.04 1.69 1.58 1j3gA10 LYS 184 HD3 -0.05 -0.01 -0.05 -0.04 1.68 1.53 1j3gA10 LYS 184 HE2 -0.05 0.05 -0.02 -0.04 2.99 2.93 1j3gA10 LYS 184 HE3 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1j3gA10 GLU 185 H -0.11 0.18 0.11 -0.55 8.60 8.23 1j3gA10 GLU 185 HA -0.03 0.18 0.83 -0.75 4.29 4.52 1j3gA10 GLU 185 HB2 -0.03 -0.01 0.02 -0.04 2.09 2.04 1j3gA10 GLU 185 HB3 -0.03 0.03 0.01 -0.04 1.99 1.96 1j3gA10 GLU 185 HG2 -0.08 0.01 0.06 -0.04 2.34 2.29 1j3gA10 GLU 185 HG3 -0.04 -0.04 -0.07 -0.04 2.34 2.14 1j3gA10 MET 186 H -0.02 0.17 0.02 -0.55 8.47 8.09 1j3gA10 MET 186 HA -0.02 0.21 0.81 -0.75 4.52 4.76 1j3gA10 MET 186 HB2 -0.01 0.04 -0.09 -0.04 2.15 2.05 1j3gA10 MET 186 HB3 -0.01 -0.02 0.17 -0.04 2.03 2.13 1j3gA10 MET 186 HG2 -0.01 -0.01 0.01 -0.04 2.63 2.58 1j3gA10 MET 186 HG3 -0.01 0.00 -0.03 -0.04 2.56 2.48 1j3gA10 MET 186 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.95 1j3gA10 THR 187 H -0.02 0.22 -0.18 -0.55 8.28 7.74 1j3gA10 THR 187 HA -0.01 0.16 0.35 -0.75 4.39 4.13 1j3gA10 THR 187 HB -0.02 -0.01 -0.07 -0.04 4.32 4.19 1j3gA10 THR 187 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20