============================================================================= 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 8.552 -11.957 -11.787 -99.200 -91.000 TRP6 7 1.020 8.639 -10.739 -9.728 -99.200 -91.000 HIS 18 0.900 13.413 -7.004 5.669 -99.200 -91.000 TYR 19 0.840 8.826 -13.081 0.229 -99.200 -91.000 HIS 34 0.900 -1.590 2.622 2.688 -99.200 -91.000 PHE 43 1.000 11.090 8.209 -3.052 -99.200 -91.000 TRP 47 1.040 12.878 9.622 8.137 -99.200 -91.000 TRP6 47 1.020 12.432 8.681 10.296 -99.200 -91.000 PHE 52 1.000 12.947 -2.507 3.822 -99.200 -91.000 HIS 61 0.900 5.384 8.670 13.010 -99.200 -91.000 TYR 63 0.840 2.371 2.963 12.253 -99.200 -91.000 PHE 64 1.000 9.593 5.909 9.099 -99.200 -91.000 HIS 69 0.900 11.872 -2.322 16.818 -99.200 -91.000 HIS 75 0.900 0.532 -8.150 -0.720 -99.200 -91.000 TYR 87 0.840 10.070 -3.500 -2.806 -99.200 -91.000 PHE 90 1.000 -0.418 -11.970 -7.923 -99.200 -91.000 TRP 95 1.040 1.604 -6.145 9.221 -99.200 -91.000 TRP6 95 1.020 3.171 -4.666 10.280 -99.200 -91.000 HIS 96 0.900 0.034 -3.448 2.016 -99.200 -91.000 TYR 102 0.840 -15.063 -0.264 1.732 -99.200 -91.000 PHE 111 1.000 -7.235 -10.367 6.918 -99.200 -91.000 TYR 125 0.840 0.198 11.880 -5.039 -99.200 -91.000 TYR 130 0.840 -5.650 9.620 -9.974 -99.200 -91.000 TYR 144 0.840 -7.585 -14.616 -7.088 -99.200 -91.000 HIS 154 0.900 -3.777 1.216 6.090 -99.200 -91.000 PHE 169 1.000 -6.900 6.317 -5.205 -99.200 -91.000 TRP 171 1.040 -11.659 8.514 -2.180 -99.200 -91.000 TRP6 171 1.020 -11.065 6.216 -2.529 -99.200 -91.000 PHE 174 1.000 -9.522 3.822 -7.791 -99.200 -91.000 HIS 183 0.900 -16.985 -5.312 -15.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3gA15 MET 1 HA 0.01 -0.07 -0.03 -0.75 4.52 3.68 1j3gA15 MET 1 HB2 0.06 0.04 -0.08 -0.04 2.15 2.13 1j3gA15 MET 1 HB3 0.07 -0.01 -0.12 -0.04 2.03 1.93 1j3gA15 MET 1 HG2 0.05 -0.16 0.06 -0.04 2.63 2.54 1j3gA15 MET 1 HG3 0.07 0.09 0.09 -0.04 2.56 2.77 1j3gA15 MET 1 HE3 0.06 -0.01 -0.05 -0.04 2.10 2.06 1j3gA15 LEU 2 H 0.03 0.07 0.03 -0.55 8.37 7.96 1j3gA15 LEU 2 HA 0.02 0.08 0.60 -0.75 4.35 4.29 1j3gA15 LEU 2 HB2 0.03 0.02 0.08 -0.04 1.64 1.73 1j3gA15 LEU 2 HB3 0.04 -0.02 0.09 -0.04 1.64 1.70 1j3gA15 LEU 2 HG 0.03 -0.03 -0.22 -0.04 1.64 1.38 1j3gA15 LEU 2 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 1j3gA15 LEU 2 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.79 1j3gA15 LEU 3 H 0.02 0.25 0.16 -0.55 8.37 8.25 1j3gA15 LEU 3 HA 0.08 0.12 0.90 -0.75 4.35 4.70 1j3gA15 LEU 3 HB2 -0.00 -0.03 0.04 -0.04 1.64 1.60 1j3gA15 LEU 3 HB3 0.04 -0.03 -0.22 -0.04 1.64 1.39 1j3gA15 LEU 3 HG 0.03 0.03 -0.71 -0.04 1.64 0.95 1j3gA15 LEU 3 HD13 -0.11 0.03 -0.10 -0.04 0.93 0.71 1j3gA15 LEU 3 HD23 0.06 -0.02 -0.35 -0.04 0.89 0.53 1j3gA15 ASP 4 H 0.11 0.62 0.11 -0.55 8.40 8.70 1j3gA15 ASP 4 HA 0.06 0.15 0.84 -0.75 4.63 4.92 1j3gA15 ASP 4 HB2 0.05 -0.02 -0.06 -0.04 2.71 2.64 1j3gA15 ASP 4 HB3 0.07 0.02 -0.02 -0.04 2.70 2.73 1j3gA15 GLU 5 H 0.07 0.17 0.13 -0.55 8.60 8.42 1j3gA15 GLU 5 HA 0.09 0.04 0.27 -0.75 4.29 3.94 1j3gA15 GLU 5 HB2 0.10 0.11 -0.23 -0.04 2.09 2.03 1j3gA15 GLU 5 HB3 0.11 0.04 0.19 -0.04 1.99 2.28 1j3gA15 GLU 5 HG2 0.04 -0.07 -0.02 -0.04 2.34 2.25 1j3gA15 GLU 5 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 1j3gA15 GLY 6 H 0.10 0.04 -0.50 -0.55 8.43 7.52 1j3gA15 GLY 6 HA2 0.04 0.03 0.13 -0.51 4.01 3.70 1j3gA15 GLY 6 HA3 0.09 0.05 0.45 -0.51 4.01 4.09 1j3gA15 TRP 7 H 0.26 0.47 -0.40 -0.55 7.97 7.75 1j3gA15 TRP 7 HA 0.09 0.12 0.65 -0.75 4.62 4.73 1j3gA15 TRP 7 HB2 0.03 0.06 -0.08 -0.04 3.23 3.20 1j3gA15 TRP 7 HB3 0.03 0.04 -0.02 -0.04 3.23 3.24 1j3gA15 TRP 7 HD1 0.04 0.19 -0.17 -0.04 7.22 7.24 1j3gA15 TRP 7 HE1 0.05 -0.02 -0.03 -0.04 10.20 10.15 1j3gA15 TRP 7 HE3 0.02 -0.02 -0.00 -0.04 7.59 7.55 1j3gA15 TRP 7 HZ2 0.06 -0.00 -0.00 -0.04 7.44 7.46 1j3gA15 TRP 7 HZ3 -0.02 0.05 -0.05 -0.04 7.13 7.06 1j3gA15 TRP 7 HH2 0.03 -0.03 -0.05 -0.04 7.19 7.09 1j3gA15 LEU 8 H 0.39 0.10 0.05 -0.55 8.37 8.37 1j3gA15 LEU 8 HA 0.16 0.16 0.62 -0.75 4.35 4.54 1j3gA15 LEU 8 HB2 0.20 -0.01 0.05 -0.04 1.64 1.85 1j3gA15 LEU 8 HB3 0.20 -0.04 -0.02 -0.04 1.64 1.74 1j3gA15 LEU 8 HG 0.14 0.10 0.06 -0.04 1.64 1.89 1j3gA15 LEU 8 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1j3gA15 LEU 8 HD23 0.10 0.03 -0.18 -0.04 0.89 0.79 1j3gA15 ALA 9 H 0.10 0.48 0.21 -0.55 8.40 8.64 1j3gA15 ALA 9 HA 0.08 0.01 0.44 -0.75 4.34 4.11 1j3gA15 ALA 9 HB3 0.05 -0.01 -0.14 -0.04 1.41 1.27 1j3gA15 GLU 10 H 0.04 0.10 0.14 -0.55 8.60 8.33 1j3gA15 GLU 10 HA 0.01 -0.00 0.27 -0.75 4.29 3.82 1j3gA15 GLU 10 HB2 0.03 0.07 -0.01 -0.04 2.09 2.14 1j3gA15 GLU 10 HB3 0.01 -0.00 0.21 -0.04 1.99 2.17 1j3gA15 GLU 10 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 1j3gA15 GLU 10 HG3 0.02 0.00 -0.01 -0.04 2.34 2.31 1j3gA15 ALA 11 H 0.02 0.17 -0.08 -0.55 8.40 7.96 1j3gA15 ALA 11 HA 0.00 0.14 0.81 -0.75 4.34 4.54 1j3gA15 ALA 11 HB3 0.07 0.08 -0.37 -0.04 1.41 1.15 1j3gA15 ARG 12 H -0.04 0.64 0.32 -0.55 8.46 8.83 1j3gA15 ARG 12 HA -0.11 0.08 0.69 -0.75 4.34 4.25 1j3gA15 ARG 12 HB2 -0.09 -0.02 0.04 -0.04 1.90 1.80 1j3gA15 ARG 12 HB3 -0.10 -0.06 0.16 -0.04 1.80 1.75 1j3gA15 ARG 12 HG2 -0.12 -0.05 -0.06 -0.04 1.67 1.40 1j3gA15 ARG 12 HG3 -0.17 0.07 -0.30 -0.04 1.67 1.23 1j3gA15 ARG 12 HD2 -0.15 0.06 0.06 -0.04 3.22 3.15 1j3gA15 ARG 12 HD3 -0.11 -0.05 0.01 -0.04 3.22 3.03 1j3gA15 ARG 13 H -0.25 0.15 0.20 -0.55 8.46 8.01 1j3gA15 ARG 13 HA -0.20 0.11 0.70 -0.75 4.34 4.20 1j3gA15 ARG 13 HB2 -2.09 0.03 0.05 -0.04 1.90 -0.15 1j3gA15 ARG 13 HB3 -0.85 0.02 0.06 -0.04 1.80 0.98 1j3gA15 ARG 13 HG2 -0.47 -0.05 0.16 -0.04 1.67 1.28 1j3gA15 ARG 13 HG3 -0.62 0.02 0.04 -0.04 1.67 1.06 1j3gA15 ARG 13 HD2 -0.65 -0.02 0.02 -0.04 3.22 2.53 1j3gA15 ARG 13 HD3 -2.01 0.03 0.01 -0.04 3.22 1.21 1j3gA15 VAL 14 H -0.16 0.61 0.15 -0.55 8.24 8.28 1j3gA15 VAL 14 HA -0.20 0.14 0.62 -0.75 4.13 3.95 1j3gA15 VAL 14 HB -0.93 -0.04 0.03 -0.04 2.12 1.15 1j3gA15 VAL 14 HG13 -0.14 -0.00 -0.07 -0.04 0.97 0.72 1j3gA15 VAL 14 HG23 -0.30 -0.00 -0.31 -0.04 0.95 0.30 1j3gA15 PRO 15 HA 0.25 -0.01 0.77 -0.51 4.44 4.94 1j3gA15 PRO 15 HB2 0.27 0.04 -0.01 -0.04 2.28 2.53 1j3gA15 PRO 15 HB3 0.50 0.03 0.11 -0.04 2.02 2.61 1j3gA15 PRO 15 HG2 0.08 0.03 0.11 -0.04 2.03 2.21 1j3gA15 PRO 15 HG3 0.12 0.03 0.05 -0.04 2.03 2.19 1j3gA15 PRO 15 HD2 -0.11 0.14 0.08 -0.04 3.68 3.74 1j3gA15 PRO 15 HD3 -0.27 0.05 -0.09 -0.04 3.65 3.30 1j3gA15 SER 16 H 0.17 0.19 0.19 -0.55 8.46 8.47 1j3gA15 SER 16 HA 0.19 0.21 0.80 -0.75 4.49 4.94 1j3gA15 SER 16 HB2 0.27 0.05 -0.13 -0.04 3.95 4.10 1j3gA15 SER 16 HB3 0.23 -0.03 0.11 -0.04 3.93 4.21 1j3gA15 PRO 17 HA 0.52 0.11 0.50 -0.51 4.44 5.05 1j3gA15 PRO 17 HB2 0.15 0.04 0.22 -0.04 2.28 2.65 1j3gA15 PRO 17 HB3 0.19 0.01 0.09 -0.04 2.02 2.27 1j3gA15 PRO 17 HG2 0.16 0.06 0.07 -0.04 2.03 2.29 1j3gA15 PRO 17 HG3 0.13 0.02 0.08 -0.04 2.03 2.22 1j3gA15 PRO 17 HD2 0.18 0.12 0.16 -0.04 3.68 4.10 1j3gA15 PRO 17 HD3 0.19 0.15 0.07 -0.04 3.65 4.01 1j3gA15 HIS 18 H 0.31 0.60 -0.39 -0.55 8.41 8.39 1j3gA15 HIS 18 HA 0.11 0.17 0.77 -0.75 4.63 4.93 1j3gA15 HIS 18 HB2 0.14 -0.09 -0.15 -0.04 3.26 3.12 1j3gA15 HIS 18 HB3 0.10 -0.00 0.10 -0.04 3.20 3.36 1j3gA15 HIS 18 HD2 -0.17 0.24 0.23 -0.04 6.97 7.22 1j3gA15 HIS 18 HE1 -0.17 0.22 0.10 -0.04 7.75 7.86 1j3gA15 TYR 19 H 0.46 0.04 -0.21 -0.55 8.29 8.02 1j3gA15 TYR 19 HA 0.11 0.07 0.42 -0.75 4.56 4.41 1j3gA15 TYR 19 HB2 0.07 -0.06 -0.04 -0.04 3.06 2.99 1j3gA15 TYR 19 HB3 0.08 0.13 0.08 -0.04 2.98 3.22 1j3gA15 TYR 19 HD2 0.10 0.05 0.09 -0.04 7.15 7.35 1j3gA15 TYR 19 HE2 0.11 0.09 0.01 -0.04 6.85 7.02 1j3gA15 ASP 20 H 0.24 0.32 0.13 -0.55 8.40 8.55 1j3gA15 ASP 20 HA 0.06 0.17 0.56 -0.75 4.63 4.67 1j3gA15 ASP 20 HB2 0.16 0.03 -0.24 -0.04 2.71 2.62 1j3gA15 ASP 20 HB3 0.06 -0.05 -0.11 -0.04 2.70 2.56 1j3gA15 CYS 21 H 0.00 0.23 -0.04 -0.55 8.50 8.15 1j3gA15 CYS 21 HA 0.06 0.04 0.32 -0.75 4.58 4.24 1j3gA15 CYS 21 HB2 -0.00 -0.02 0.00 -0.04 2.97 2.91 1j3gA15 CYS 21 HB3 0.01 -0.03 -0.07 -0.04 2.97 2.84 1j3gA15 ARG 22 H 0.05 0.27 0.06 -0.55 8.46 8.29 1j3gA15 ARG 22 HA -0.06 0.21 0.75 -0.75 4.34 4.49 1j3gA15 ARG 22 HB2 0.04 -0.03 -0.08 -0.04 1.90 1.79 1j3gA15 ARG 22 HB3 -0.02 0.03 -0.15 -0.04 1.80 1.62 1j3gA15 ARG 22 HG2 -0.23 -0.01 -0.35 -0.04 1.67 1.04 1j3gA15 ARG 22 HG3 -0.44 -0.06 -0.10 -0.04 1.67 1.03 1j3gA15 ARG 22 HD2 -0.20 0.10 0.13 -0.04 3.22 3.21 1j3gA15 ARG 22 HD3 -0.49 0.00 0.01 -0.04 3.22 2.70 1j3gA15 PRO 23 HA 0.01 0.07 0.41 -0.51 4.44 4.42 1j3gA15 PRO 23 HB2 0.00 0.01 0.08 -0.04 2.28 2.33 1j3gA15 PRO 23 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1j3gA15 PRO 23 HG2 -0.01 0.02 0.16 -0.04 2.03 2.16 1j3gA15 PRO 23 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1j3gA15 PRO 23 HD2 -0.04 0.10 0.16 -0.04 3.68 3.85 1j3gA15 PRO 23 HD3 -0.03 0.17 0.12 -0.04 3.65 3.86 1j3gA15 ASP 24 H 0.04 0.45 0.34 -0.55 8.40 8.68 1j3gA15 ASP 24 HA 0.03 0.03 0.34 -0.75 4.63 4.27 1j3gA15 ASP 24 HB2 0.23 0.03 -0.18 -0.04 2.71 2.76 1j3gA15 ASP 24 HB3 0.15 -0.05 -0.06 -0.04 2.70 2.71 1j3gA15 ASP 25 H -0.14 0.20 0.01 -0.55 8.40 7.92 1j3gA15 ASP 25 HA -0.12 0.12 0.58 -0.75 4.63 4.46 1j3gA15 ASP 25 HB2 -0.06 -0.06 0.06 -0.04 2.71 2.61 1j3gA15 ASP 25 HB3 -0.07 0.02 0.04 -0.04 2.70 2.65 1j3gA15 GLU 26 H -0.32 0.37 0.15 -0.55 8.60 8.25 1j3gA15 GLU 26 HA -0.24 0.11 0.63 -0.75 4.29 4.04 1j3gA15 GLU 26 HB2 -1.05 -0.06 -0.12 -0.04 2.09 0.81 1j3gA15 GLU 26 HB3 -1.21 0.06 -0.08 -0.04 1.99 0.71 1j3gA15 GLU 26 HG2 -0.12 0.00 -0.04 -0.04 2.34 2.14 1j3gA15 GLU 26 HG3 -0.13 0.06 0.07 -0.04 2.34 2.30 1j3gA15 ASN 27 H -0.10 0.09 0.09 -0.55 8.53 8.07 1j3gA15 ASN 27 HA -0.07 0.12 0.53 -0.75 4.76 4.58 1j3gA15 ASN 27 HB2 -0.05 -0.02 0.09 -0.04 2.88 2.86 1j3gA15 ASN 27 HB3 -0.03 -0.02 0.10 -0.04 2.79 2.80 1j3gA15 ASN 27 HD21 -0.03 -0.05 -0.01 -0.04 7.03 6.90 1j3gA15 ASN 27 HD22 -0.05 0.04 -0.06 -0.04 7.74 7.63 1j3gA15 PRO 28 HA 0.10 0.15 0.56 -0.51 4.44 4.74 1j3gA15 PRO 28 HB2 0.01 -0.23 0.11 -0.04 2.28 2.13 1j3gA15 PRO 28 HB3 0.07 0.22 0.09 -0.04 2.02 2.37 1j3gA15 PRO 28 HG2 -0.13 0.03 0.20 -0.04 2.03 2.09 1j3gA15 PRO 28 HG3 -0.01 0.03 0.12 -0.04 2.03 2.13 1j3gA15 PRO 28 HD2 -0.12 0.05 0.22 -0.04 3.68 3.78 1j3gA15 PRO 28 HD3 -0.05 0.27 0.34 -0.04 3.65 4.17 1j3gA15 SER 29 H 0.08 0.23 -0.08 -0.55 8.46 8.14 1j3gA15 SER 29 HA 0.05 0.11 0.34 -0.75 4.49 4.23 1j3gA15 SER 29 HB2 -0.08 0.17 -0.41 -0.04 3.95 3.59 1j3gA15 SER 29 HB3 0.03 -0.03 -0.06 -0.04 3.93 3.83 1j3gA15 LEU 30 H 0.09 0.22 -0.12 -0.55 8.37 8.00 1j3gA15 LEU 30 HA 0.09 0.21 0.59 -0.75 4.35 4.48 1j3gA15 LEU 30 HB2 0.11 0.08 -0.28 -0.04 1.64 1.51 1j3gA15 LEU 30 HB3 0.09 -0.10 -0.09 -0.04 1.64 1.49 1j3gA15 LEU 30 HG 0.06 -0.02 -0.21 -0.04 1.64 1.44 1j3gA15 LEU 30 HD13 -0.00 0.03 -0.44 -0.04 0.93 0.48 1j3gA15 LEU 30 HD23 0.09 0.03 -0.18 -0.04 0.89 0.80 1j3gA15 LEU 31 H 0.07 0.56 0.23 -0.55 8.37 8.69 1j3gA15 LEU 31 HA 0.09 -0.00 0.80 -0.75 4.35 4.48 1j3gA15 LEU 31 HB2 0.13 0.00 0.09 -0.04 1.64 1.82 1j3gA15 LEU 31 HB3 0.11 0.10 0.27 -0.04 1.64 2.07 1j3gA15 LEU 31 HG 0.05 -0.02 -0.37 -0.04 1.64 1.26 1j3gA15 LEU 31 HD13 0.09 -0.04 0.04 -0.04 0.93 0.98 1j3gA15 LEU 31 HD23 0.31 -0.01 -0.07 -0.04 0.89 1.08 1j3gA15 VAL 32 H 0.07 0.19 0.34 -0.55 8.24 8.29 1j3gA15 VAL 32 HA -0.09 0.23 0.78 -0.75 4.13 4.31 1j3gA15 VAL 32 HB 0.17 0.16 0.19 -0.04 2.12 2.60 1j3gA15 VAL 32 HG13 -0.28 -0.00 -0.05 -0.04 0.97 0.60 1j3gA15 VAL 32 HG23 0.03 -0.01 -0.10 -0.04 0.95 0.82 1j3gA15 VAL 33 H -0.17 0.57 0.48 -0.55 8.24 8.57 1j3gA15 VAL 33 HA -0.32 0.06 0.79 -0.75 4.13 3.91 1j3gA15 VAL 33 HB -0.23 0.05 0.02 -0.04 2.12 1.92 1j3gA15 VAL 33 HG13 -1.63 -0.03 -0.17 -0.04 0.97 -0.90 1j3gA15 VAL 33 HG23 -0.52 0.01 -0.27 -0.04 0.95 0.14 1j3gA15 HIS 34 H -0.18 0.33 0.18 -0.55 8.41 8.19 1j3gA15 HIS 34 HA -0.23 -0.03 0.19 -0.75 4.63 3.81 1j3gA15 HIS 34 HB2 -0.20 0.02 -0.03 -0.04 3.26 3.01 1j3gA15 HIS 34 HB3 -0.35 0.11 0.16 -0.04 3.20 3.08 1j3gA15 HIS 34 HD2 -0.10 0.01 -0.12 -0.04 6.97 6.71 1j3gA15 HIS 34 HE1 0.05 0.11 0.01 -0.04 7.75 7.87 1j3gA15 ASN 35 H -0.07 0.17 -0.02 -0.55 8.53 8.07 1j3gA15 ASN 35 HA -0.10 0.20 0.67 -0.75 4.76 4.77 1j3gA15 ASN 35 HB2 0.07 0.04 -0.03 -0.04 2.88 2.92 1j3gA15 ASN 35 HB3 -0.01 0.09 0.13 -0.04 2.79 2.96 1j3gA15 ASN 35 HD21 -0.06 0.03 -0.31 -0.04 7.03 6.65 1j3gA15 ASN 35 HD22 -0.06 -0.08 -0.36 -0.04 7.74 7.20 1j3gA15 ILE 36 H -0.20 0.50 0.29 -0.55 8.25 8.29 1j3gA15 ILE 36 HA -0.16 0.13 0.57 -0.75 4.18 3.97 1j3gA15 ILE 36 HB -0.44 0.07 -0.05 -0.04 1.89 1.44 1j3gA15 ILE 36 HG12 -0.11 -0.06 -0.45 -0.04 1.49 0.82 1j3gA15 ILE 36 HG13 0.05 0.03 -0.12 -0.04 1.21 1.13 1j3gA15 ILE 36 HG23 -0.12 0.01 -0.16 -0.04 0.93 0.63 1j3gA15 ILE 36 HD13 -0.09 0.02 0.03 -0.04 0.88 0.81 1j3gA15 SER 37 H -0.16 0.47 0.03 -0.55 8.46 8.26 1j3gA15 SER 37 HA -0.04 0.03 0.25 -0.75 4.49 3.98 1j3gA15 SER 37 HB2 -0.16 0.22 0.09 -0.04 3.95 4.06 1j3gA15 SER 37 HB3 -0.17 -0.03 0.10 -0.04 3.93 3.78 1j3gA15 LEU 38 H -0.03 0.17 -0.00 -0.55 8.37 7.96 1j3gA15 LEU 38 HA 0.03 0.13 0.49 -0.75 4.35 4.25 1j3gA15 LEU 38 HB2 -0.06 -0.05 -0.22 -0.04 1.64 1.27 1j3gA15 LEU 38 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.57 1j3gA15 LEU 38 HG -0.01 0.01 -0.07 -0.04 1.64 1.53 1j3gA15 LEU 38 HD13 0.20 0.01 -0.17 -0.04 0.93 0.93 1j3gA15 LEU 38 HD23 0.02 -0.01 0.05 -0.04 0.89 0.90 1j3gA15 PRO 39 HA -0.58 0.26 0.58 -0.51 4.44 4.20 1j3gA15 PRO 39 HB2 -1.71 0.09 -0.12 -0.04 2.28 0.50 1j3gA15 PRO 39 HB3 -0.51 0.08 -0.01 -0.04 2.02 1.54 1j3gA15 PRO 39 HG2 -0.20 -0.04 0.03 -0.04 2.03 1.79 1j3gA15 PRO 39 HG3 -0.31 0.03 -0.02 -0.04 2.03 1.69 1j3gA15 PRO 39 HD2 -0.08 -0.11 0.16 -0.04 3.68 3.61 1j3gA15 PRO 39 HD3 -0.10 0.18 0.05 -0.04 3.65 3.74 1j3gA15 PRO 40 HA -0.06 -0.01 0.15 -0.51 4.44 4.00 1j3gA15 PRO 40 HB2 -0.13 0.06 0.02 -0.04 2.28 2.19 1j3gA15 PRO 40 HB3 -0.17 -0.07 -0.10 -0.04 2.02 1.64 1j3gA15 PRO 40 HG2 -0.46 0.07 0.04 -0.04 2.03 1.64 1j3gA15 PRO 40 HG3 -0.62 0.04 -0.02 -0.04 2.03 1.39 1j3gA15 PRO 40 HD2 -1.67 0.12 0.09 -0.04 3.68 2.18 1j3gA15 PRO 40 HD3 -1.53 0.25 0.16 -0.04 3.65 2.49 1j3gA15 GLY 41 H 0.06 0.47 0.11 -0.55 8.43 8.53 1j3gA15 GLY 41 HA2 0.08 0.13 0.54 -0.51 4.01 4.25 1j3gA15 GLY 41 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 1j3gA15 GLU 42 H -0.15 0.14 -0.01 -0.55 8.60 8.03 1j3gA15 GLU 42 HA -0.08 0.15 0.52 -0.75 4.29 4.13 1j3gA15 GLU 42 HB2 -0.27 -0.06 -0.00 -0.04 2.09 1.72 1j3gA15 GLU 42 HB3 -0.16 -0.01 -0.07 -0.04 1.99 1.71 1j3gA15 GLU 42 HG2 -0.09 0.25 -0.12 -0.04 2.34 2.34 1j3gA15 GLU 42 HG3 -0.12 -0.10 -0.51 -0.04 2.34 1.57 1j3gA15 PHE 43 H 0.03 0.38 0.05 -0.55 8.34 8.25 1j3gA15 PHE 43 HA -0.01 0.02 0.37 -0.75 4.62 4.25 1j3gA15 PHE 43 HB2 -0.00 0.02 -0.17 -0.04 3.15 2.95 1j3gA15 PHE 43 HB3 0.01 -0.13 -0.04 -0.04 3.06 2.86 1j3gA15 PHE 43 HD2 -0.02 -0.07 -0.04 -0.04 7.28 7.11 1j3gA15 PHE 43 HE2 -0.05 -0.02 -0.00 -0.04 7.38 7.27 1j3gA15 PHE 43 HZ -0.07 -0.09 -0.05 -0.04 7.32 7.07 1j3gA15 GLY 44 H 0.19 0.13 0.11 -0.55 8.43 8.31 1j3gA15 GLY 44 HA2 0.06 0.14 0.41 -0.51 4.01 4.12 1j3gA15 GLY 44 HA3 0.07 0.03 0.31 -0.51 4.01 3.91 1j3gA15 GLY 45 H 0.11 -0.01 -0.07 -0.55 8.43 7.92 1j3gA15 GLY 45 HA2 0.06 0.10 0.30 -0.51 4.01 3.96 1j3gA15 GLY 45 HA3 0.09 -0.02 0.29 -0.51 4.01 3.85 1j3gA15 PRO 46 HA 0.06 0.14 0.36 -0.51 4.44 4.48 1j3gA15 PRO 46 HB2 -0.03 0.01 0.07 -0.04 2.28 2.30 1j3gA15 PRO 46 HB3 0.00 0.12 0.13 -0.04 2.02 2.23 1j3gA15 PRO 46 HG2 -0.09 -0.00 0.04 -0.04 2.03 1.94 1j3gA15 PRO 46 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1j3gA15 PRO 46 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 1j3gA15 PRO 46 HD3 0.02 0.31 0.24 -0.04 3.65 4.18 1j3gA15 TRP 47 H 0.23 0.11 -0.33 -0.55 7.97 7.43 1j3gA15 TRP 47 HA -0.10 0.06 0.37 -0.75 4.62 4.20 1j3gA15 TRP 47 HB2 0.04 -0.04 0.02 -0.04 3.23 3.21 1j3gA15 TRP 47 HB3 0.15 0.10 -0.14 -0.04 3.23 3.29 1j3gA15 TRP 47 HD1 0.04 -0.01 0.01 -0.04 7.22 7.21 1j3gA15 TRP 47 HE1 0.05 0.02 0.02 -0.04 10.20 10.25 1j3gA15 TRP 47 HE3 -0.79 0.02 0.03 -0.04 7.59 6.81 1j3gA15 TRP 47 HZ2 -0.02 -0.03 0.10 -0.04 7.44 7.46 1j3gA15 TRP 47 HZ3 -0.75 0.10 0.03 -0.04 7.13 6.47 1j3gA15 TRP 47 HH2 -0.18 -0.20 0.22 -0.04 7.19 6.99 1j3gA15 ILE 48 H 0.24 0.21 -0.31 -0.55 8.25 7.85 1j3gA15 ILE 48 HA 0.26 0.14 0.38 -0.75 4.18 4.21 1j3gA15 ILE 48 HB 0.08 0.04 -0.06 -0.04 1.89 1.91 1j3gA15 ILE 48 HG12 0.14 0.03 -0.16 -0.04 1.49 1.46 1j3gA15 ILE 48 HG13 0.13 -0.02 -0.06 -0.04 1.21 1.22 1j3gA15 ILE 48 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.67 1j3gA15 ILE 48 HD13 0.07 -0.02 -0.25 -0.04 0.88 0.64 1j3gA15 ASP 49 H 0.10 0.13 -0.23 -0.55 8.40 7.86 1j3gA15 ASP 49 HA 0.09 0.09 0.41 -0.75 4.63 4.46 1j3gA15 ASP 49 HB2 0.04 0.02 0.10 -0.04 2.71 2.82 1j3gA15 ASP 49 HB3 0.05 0.06 0.13 -0.04 2.70 2.89 1j3gA15 ALA 50 H 0.08 0.53 -0.21 -0.55 8.40 8.26 1j3gA15 ALA 50 HA 0.03 -0.04 0.25 -0.75 4.34 3.83 1j3gA15 ALA 50 HB3 -0.02 0.04 -0.04 -0.04 1.41 1.35 1j3gA15 LEU 51 H 0.17 0.32 -0.41 -0.55 8.37 7.89 1j3gA15 LEU 51 HA 0.05 0.02 0.50 -0.75 4.35 4.17 1j3gA15 LEU 51 HB2 0.22 -0.06 0.13 -0.04 1.64 1.90 1j3gA15 LEU 51 HB3 0.38 0.17 0.18 -0.04 1.64 2.33 1j3gA15 LEU 51 HG 0.28 -0.05 -0.00 -0.04 1.64 1.82 1j3gA15 LEU 51 HD13 -0.13 0.02 -0.16 -0.04 0.93 0.62 1j3gA15 LEU 51 HD23 0.16 -0.03 0.02 -0.04 0.89 0.99 1j3gA15 PHE 52 H 0.39 0.36 -0.01 -0.55 8.34 8.53 1j3gA15 PHE 52 HA 0.02 0.12 0.40 -0.75 4.62 4.40 1j3gA15 PHE 52 HB2 -0.03 -0.03 0.16 -0.04 3.15 3.21 1j3gA15 PHE 52 HB3 -0.07 -0.01 -0.00 -0.04 3.06 2.93 1j3gA15 PHE 52 HD2 -0.21 0.04 0.04 -0.04 7.28 7.11 1j3gA15 PHE 52 HE2 -0.26 0.05 -0.07 -0.04 7.38 7.05 1j3gA15 PHE 52 HZ -0.29 -0.08 -0.11 -0.04 7.32 6.79 1j3gA15 THR 53 H 0.15 0.63 0.02 -0.55 8.28 8.53 1j3gA15 THR 53 HA 0.10 0.06 0.54 -0.75 4.39 4.33 1j3gA15 THR 53 HB 0.08 0.01 0.09 -0.04 4.32 4.46 1j3gA15 THR 53 HG23 0.04 -0.04 0.01 -0.04 1.22 1.20 1j3gA15 GLY 54 H 0.05 0.26 -0.18 -0.55 8.43 8.02 1j3gA15 GLY 54 HA2 0.01 0.18 0.28 -0.51 4.01 3.97 1j3gA15 GLY 54 HA3 0.03 0.15 0.75 -0.51 4.01 4.43 1j3gA15 THR 55 H 0.02 0.06 0.11 -0.55 8.28 7.92 1j3gA15 THR 55 HA 0.01 0.16 0.49 -0.75 4.39 4.29 1j3gA15 THR 55 HB -0.02 -0.04 0.11 -0.04 4.32 4.34 1j3gA15 THR 55 HG23 0.01 0.01 -0.08 -0.04 1.22 1.11 1j3gA15 ILE 56 H 0.00 0.30 -0.44 -0.55 8.25 7.56 1j3gA15 ILE 56 HA -0.08 -0.14 0.33 -0.75 4.18 3.55 1j3gA15 ILE 56 HB -0.00 -0.05 -0.37 -0.04 1.89 1.43 1j3gA15 ILE 56 HG12 0.03 -0.03 -0.46 -0.04 1.49 1.00 1j3gA15 ILE 56 HG13 0.06 -0.10 -0.08 -0.04 1.21 1.04 1j3gA15 ILE 56 HG23 -0.02 0.04 -0.05 -0.04 0.93 0.86 1j3gA15 ILE 56 HD13 -0.28 0.00 -0.25 -0.04 0.88 0.31 1j3gA15 ASP 57 H -0.17 0.02 0.19 -0.55 8.40 7.89 1j3gA15 ASP 57 HA -0.02 0.23 0.56 -0.75 4.63 4.65 1j3gA15 ASP 57 HB2 -0.13 0.11 0.06 -0.04 2.71 2.71 1j3gA15 ASP 57 HB3 -0.26 -0.12 0.14 -0.04 2.70 2.41 1j3gA15 PRO 58 HA 0.13 0.05 0.56 -0.51 4.44 4.68 1j3gA15 PRO 58 HB2 0.09 -0.01 0.04 -0.04 2.28 2.36 1j3gA15 PRO 58 HB3 0.10 0.04 0.08 -0.04 2.02 2.20 1j3gA15 PRO 58 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1j3gA15 PRO 58 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1j3gA15 PRO 58 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 1j3gA15 PRO 58 HD3 0.06 0.26 0.13 -0.04 3.65 4.06 1j3gA15 ASN 59 H 0.22 0.48 -0.00 -0.55 8.53 8.68 1j3gA15 ASN 59 HA 0.06 0.19 0.48 -0.75 4.76 4.74 1j3gA15 ASN 59 HB2 -0.14 0.03 -0.07 -0.04 2.88 2.65 1j3gA15 ASN 59 HB3 0.07 -0.12 0.15 -0.04 2.79 2.85 1j3gA15 ASN 59 HD21 -0.09 0.00 -0.09 -0.04 7.03 6.81 1j3gA15 ASN 59 HD22 -0.06 -0.00 -0.04 -0.04 7.74 7.60 1j3gA15 ALA 60 H 0.62 0.09 0.16 -0.55 8.40 8.72 1j3gA15 ALA 60 HA 0.22 0.07 0.39 -0.75 4.34 4.26 1j3gA15 ALA 60 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1j3gA15 HIS 61 H -0.06 0.19 -0.12 -0.55 8.41 7.87 1j3gA15 HIS 61 HA 0.12 0.20 0.16 -0.75 4.63 4.36 1j3gA15 HIS 61 HB2 0.10 -0.03 0.13 -0.04 3.26 3.41 1j3gA15 HIS 61 HB3 0.08 0.23 0.20 -0.04 3.20 3.67 1j3gA15 HIS 61 HD2 0.03 0.15 -0.26 -0.04 6.97 6.85 1j3gA15 HIS 61 HE1 0.11 0.07 -0.05 -0.04 7.75 7.83 1j3gA15 PRO 62 HA 0.17 0.13 0.40 -0.51 4.44 4.63 1j3gA15 PRO 62 HB2 0.15 0.07 -0.06 -0.04 2.28 2.40 1j3gA15 PRO 62 HB3 0.12 0.09 0.07 -0.04 2.02 2.26 1j3gA15 PRO 62 HG2 0.17 -0.02 0.11 -0.04 2.03 2.25 1j3gA15 PRO 62 HG3 0.11 0.10 0.07 -0.04 2.03 2.27 1j3gA15 PRO 62 HD2 0.21 0.13 0.21 -0.04 3.68 4.19 1j3gA15 PRO 62 HD3 0.15 0.21 0.06 -0.04 3.65 4.04 1j3gA15 TYR 63 H 0.49 0.15 -0.09 -0.55 8.29 8.29 1j3gA15 TYR 63 HA 0.15 0.10 0.33 -0.75 4.56 4.39 1j3gA15 TYR 63 HB2 0.04 0.03 0.09 -0.04 3.06 3.18 1j3gA15 TYR 63 HB3 0.14 -0.04 0.04 -0.04 2.98 3.08 1j3gA15 TYR 63 HD2 0.04 -0.02 -0.10 -0.04 7.15 7.03 1j3gA15 TYR 63 HE2 -0.05 0.02 -0.05 -0.04 6.85 6.74 1j3gA15 PHE 64 H 0.51 0.07 -0.31 -0.55 8.34 8.05 1j3gA15 PHE 64 HA 0.02 0.09 0.26 -0.75 4.62 4.23 1j3gA15 PHE 64 HB2 -0.34 -0.05 0.06 -0.04 3.15 2.78 1j3gA15 PHE 64 HB3 -0.20 0.00 0.08 -0.04 3.06 2.90 1j3gA15 PHE 64 HD2 -0.70 -0.02 0.03 -0.04 7.28 6.55 1j3gA15 PHE 64 HE2 -1.14 0.01 -0.02 -0.04 7.38 6.19 1j3gA15 PHE 64 HZ -0.35 -0.06 -0.14 -0.04 7.32 6.73 1j3gA15 ALA 65 H 0.19 0.11 -0.16 -0.55 8.40 7.99 1j3gA15 ALA 65 HA 0.06 0.08 0.30 -0.75 4.34 4.02 1j3gA15 ALA 65 HB3 0.14 0.02 -0.15 -0.04 1.41 1.38 1j3gA15 GLY 66 H 0.12 0.48 -0.20 -0.55 8.43 8.29 1j3gA15 GLY 66 HA2 0.18 0.00 0.41 -0.51 4.01 4.10 1j3gA15 GLY 66 HA3 0.06 -0.03 0.25 -0.51 4.01 3.78 1j3gA15 ILE 67 H -0.14 0.60 -0.02 -0.55 8.25 8.14 1j3gA15 ILE 67 HA 0.09 -0.00 0.32 -0.75 4.18 3.84 1j3gA15 ILE 67 HB 0.19 0.02 0.00 -0.04 1.89 2.06 1j3gA15 ILE 67 HG12 -0.16 0.14 0.12 -0.04 1.49 1.55 1j3gA15 ILE 67 HG13 0.02 0.08 0.02 -0.04 1.21 1.29 1j3gA15 ILE 67 HG23 -0.54 -0.01 -0.00 -0.04 0.93 0.33 1j3gA15 ILE 67 HD13 -0.08 -0.04 -0.05 -0.04 0.88 0.66 1j3gA15 ALA 68 H -0.07 0.22 -0.33 -0.55 8.40 7.67 1j3gA15 ALA 68 HA -0.07 0.00 0.23 -0.75 4.34 3.75 1j3gA15 ALA 68 HB3 -0.29 0.04 0.06 -0.04 1.41 1.17 1j3gA15 HIS 69 H -0.54 0.29 -0.34 -0.55 8.41 7.27 1j3gA15 HIS 69 HA -0.02 0.05 0.59 -0.75 4.63 4.50 1j3gA15 HIS 69 HB2 -0.03 0.03 0.05 -0.04 3.26 3.27 1j3gA15 HIS 69 HB3 -0.03 -0.09 0.08 -0.04 3.20 3.12 1j3gA15 HIS 69 HD2 0.01 0.15 0.15 -0.04 6.97 7.23 1j3gA15 HIS 69 HE1 0.01 0.02 0.00 -0.04 7.75 7.74 1j3gA15 LEU 70 H -0.05 0.64 -0.09 -0.55 8.37 8.33 1j3gA15 LEU 70 HA -0.13 0.00 0.77 -0.75 4.35 4.23 1j3gA15 LEU 70 HB2 -0.28 0.09 0.11 -0.04 1.64 1.53 1j3gA15 LEU 70 HB3 -0.54 -0.01 0.05 -0.04 1.64 1.11 1j3gA15 LEU 70 HG -0.19 -0.01 0.01 -0.04 1.64 1.41 1j3gA15 LEU 70 HD13 -0.08 -0.03 0.01 -0.04 0.93 0.79 1j3gA15 LEU 70 HD23 -0.55 -0.03 0.02 -0.04 0.89 0.29 1j3gA15 ARG 71 H -0.11 0.01 0.11 -0.55 8.46 7.91 1j3gA15 ARG 71 HA -0.04 0.16 0.55 -0.75 4.34 4.25 1j3gA15 ARG 71 HB2 -0.08 0.16 0.00 -0.04 1.90 1.94 1j3gA15 ARG 71 HB3 -0.19 0.01 0.09 -0.04 1.80 1.67 1j3gA15 ARG 71 HG2 -0.05 -0.15 0.03 -0.04 1.67 1.46 1j3gA15 ARG 71 HG3 -0.03 0.26 0.01 -0.04 1.67 1.87 1j3gA15 ARG 71 HD2 -0.10 -0.01 0.14 -0.04 3.22 3.21 1j3gA15 ARG 71 HD3 -0.07 -0.06 0.08 -0.04 3.22 3.12 1j3gA15 VAL 72 H 0.11 0.25 0.19 -0.55 8.24 8.24 1j3gA15 VAL 72 HA 0.40 0.13 0.74 -0.75 4.13 4.64 1j3gA15 VAL 72 HB 0.06 -0.09 -0.06 -0.04 2.12 1.98 1j3gA15 VAL 72 HG13 0.19 0.05 -0.17 -0.04 0.97 1.00 1j3gA15 VAL 72 HG23 -0.14 0.01 -0.08 -0.04 0.95 0.70 1j3gA15 SER 73 H 0.10 0.45 0.18 -0.55 8.46 8.65 1j3gA15 SER 73 HA -0.03 -0.01 0.44 -0.75 4.49 4.14 1j3gA15 SER 73 HB2 0.03 -0.16 -0.11 -0.04 3.95 3.67 1j3gA15 SER 73 HB3 -0.12 0.16 -0.01 -0.04 3.93 3.92 1j3gA15 ALA 74 H -0.12 0.12 0.01 -0.55 8.40 7.86 1j3gA15 ALA 74 HA -0.46 0.13 0.63 -0.75 4.34 3.88 1j3gA15 ALA 74 HB3 -0.15 -0.02 -0.02 -0.04 1.41 1.17 1j3gA15 HIS 75 H -0.25 -0.07 -0.01 -0.55 8.41 7.54 1j3gA15 HIS 75 HA -0.09 0.55 0.83 -0.75 4.63 5.16 1j3gA15 HIS 75 HB2 -0.15 -0.14 -0.06 -0.04 3.26 2.88 1j3gA15 HIS 75 HB3 -0.14 0.08 -0.05 -0.04 3.20 3.04 1j3gA15 HIS 75 HD2 -0.08 0.37 0.04 -0.04 6.97 7.25 1j3gA15 HIS 75 HE1 0.16 0.01 -0.30 -0.04 7.75 7.59 1j3gA15 CYS 76 H -0.01 0.10 0.14 -0.55 8.50 8.18 1j3gA15 CYS 76 HA 0.03 0.25 0.92 -0.75 4.58 5.03 1j3gA15 CYS 76 HB2 0.03 -0.17 0.23 -0.04 2.97 3.02 1j3gA15 CYS 76 HB3 0.04 0.02 0.06 -0.04 2.97 3.04 1j3gA15 LEU 77 H 0.05 0.78 0.24 -0.55 8.37 8.89 1j3gA15 LEU 77 HA -0.00 0.27 0.89 -0.75 4.35 4.76 1j3gA15 LEU 77 HB2 0.12 -0.04 -0.02 -0.04 1.64 1.66 1j3gA15 LEU 77 HB3 0.13 -0.01 0.11 -0.04 1.64 1.83 1j3gA15 LEU 77 HG 0.02 0.04 -0.27 -0.04 1.64 1.40 1j3gA15 LEU 77 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1j3gA15 LEU 77 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.89 1j3gA15 ILE 78 H 0.00 0.51 0.32 -0.55 8.25 8.53 1j3gA15 ILE 78 HA 0.01 0.27 1.16 -0.75 4.18 4.86 1j3gA15 ILE 78 HB 0.02 -0.07 0.22 -0.04 1.89 2.02 1j3gA15 ILE 78 HG12 0.03 -0.00 -0.07 -0.04 1.49 1.41 1j3gA15 ILE 78 HG13 0.03 0.08 -0.02 -0.04 1.21 1.26 1j3gA15 ILE 78 HG23 0.02 0.01 -0.11 -0.04 0.93 0.80 1j3gA15 ILE 78 HD13 0.07 0.00 -0.04 -0.04 0.88 0.88 1j3gA15 ARG 79 H -0.02 0.67 0.36 -0.55 8.46 8.91 1j3gA15 ARG 79 HA 0.01 0.05 0.58 -0.75 4.34 4.22 1j3gA15 ARG 79 HB2 -0.06 0.07 0.08 -0.04 1.90 1.95 1j3gA15 ARG 79 HB3 -0.07 -0.00 0.11 -0.04 1.80 1.79 1j3gA15 ARG 79 HG2 -0.16 -0.06 -0.07 -0.04 1.67 1.34 1j3gA15 ARG 79 HG3 -0.08 -0.05 0.04 -0.04 1.67 1.54 1j3gA15 ARG 79 HD2 -0.41 -0.01 0.05 -0.04 3.22 2.81 1j3gA15 ARG 79 HD3 -0.22 0.01 0.02 -0.04 3.22 2.99 1j3gA15 ARG 80 H -0.01 0.15 0.05 -0.55 8.46 8.10 1j3gA15 ARG 80 HA -0.08 0.15 0.33 -0.75 4.34 3.99 1j3gA15 ARG 80 HB2 -0.44 0.09 0.12 -0.04 1.90 1.62 1j3gA15 ARG 80 HB3 -0.19 0.04 0.22 -0.04 1.80 1.83 1j3gA15 ARG 80 HG2 -0.07 -0.12 0.01 -0.04 1.67 1.45 1j3gA15 ARG 80 HG3 -0.04 -0.10 -0.07 -0.04 1.67 1.43 1j3gA15 ARG 80 HD2 -0.17 0.18 -0.32 -0.04 3.22 2.87 1j3gA15 ARG 80 HD3 -0.19 -0.04 -0.23 -0.04 3.22 2.72 1j3gA15 ASP 81 H -0.07 0.00 -0.74 -0.55 8.40 7.04 1j3gA15 ASP 81 HA -0.06 0.15 0.60 -0.75 4.63 4.57 1j3gA15 ASP 81 HB2 -0.08 -0.05 -0.01 -0.04 2.71 2.53 1j3gA15 ASP 81 HB3 -0.09 0.00 -0.00 -0.04 2.70 2.57 1j3gA15 GLY 82 H -0.04 0.32 -0.50 -0.55 8.43 7.66 1j3gA15 GLY 82 HA2 -0.02 0.00 0.22 -0.51 4.01 3.70 1j3gA15 GLY 82 HA3 -0.03 -0.02 0.38 -0.51 4.01 3.84 1j3gA15 GLU 83 H -0.03 0.30 -0.02 -0.55 8.60 8.30 1j3gA15 GLU 83 HA -0.03 0.22 0.86 -0.75 4.29 4.59 1j3gA15 GLU 83 HB2 -0.06 -0.13 0.06 -0.04 2.09 1.91 1j3gA15 GLU 83 HB3 -0.05 0.07 -0.06 -0.04 1.99 1.90 1j3gA15 GLU 83 HG2 -0.06 0.18 -0.56 -0.04 2.34 1.86 1j3gA15 GLU 83 HG3 -0.08 -0.12 -0.18 -0.04 2.34 1.91 1j3gA15 ILE 84 H -0.00 0.30 0.14 -0.55 8.25 8.13 1j3gA15 ILE 84 HA 0.01 0.07 0.88 -0.75 4.18 4.39 1j3gA15 ILE 84 HB 0.03 0.13 0.17 -0.04 1.89 2.18 1j3gA15 ILE 84 HG12 0.04 -0.02 -0.05 -0.04 1.49 1.42 1j3gA15 ILE 84 HG13 0.03 -0.09 -0.08 -0.04 1.21 1.02 1j3gA15 ILE 84 HG23 0.05 0.00 -0.19 -0.04 0.93 0.75 1j3gA15 ILE 84 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 1j3gA15 VAL 85 H -0.00 0.66 0.34 -0.55 8.24 8.69 1j3gA15 VAL 85 HA -0.07 0.17 0.95 -0.75 4.13 4.43 1j3gA15 VAL 85 HB -0.03 -0.01 0.11 -0.04 2.12 2.14 1j3gA15 VAL 85 HG13 -0.18 0.01 -0.04 -0.04 0.97 0.72 1j3gA15 VAL 85 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.78 1j3gA15 GLN 86 H -0.10 0.64 0.21 -0.55 8.47 8.68 1j3gA15 GLN 86 HA 0.04 0.18 0.99 -0.75 4.36 4.81 1j3gA15 GLN 86 HB2 0.13 -0.03 -0.18 -0.04 2.15 2.03 1j3gA15 GLN 86 HB3 0.29 -0.06 0.05 -0.04 2.02 2.26 1j3gA15 GLN 86 HG2 0.27 -0.12 -0.23 -0.04 2.40 2.29 1j3gA15 GLN 86 HG3 0.07 0.36 -0.24 -0.04 2.39 2.54 1j3gA15 GLN 86 HE21 0.03 0.02 -0.04 -0.04 6.97 6.95 1j3gA15 GLN 86 HE22 -0.03 -0.07 -0.03 -0.04 7.69 7.51 1j3gA15 TYR 87 H 0.10 0.39 -0.10 -0.55 8.29 8.13 1j3gA15 TYR 87 HA 0.04 0.34 0.79 -0.75 4.56 4.98 1j3gA15 TYR 87 HB2 -0.06 -0.15 -0.10 -0.04 3.06 2.71 1j3gA15 TYR 87 HB3 -0.06 0.03 -0.08 -0.04 2.98 2.82 1j3gA15 TYR 87 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.01 1j3gA15 TYR 87 HE2 -0.06 -0.01 -0.16 -0.04 6.85 6.57 1j3gA15 VAL 88 H 0.11 0.08 0.08 -0.55 8.24 7.96 1j3gA15 VAL 88 HA -0.04 0.01 0.41 -0.75 4.13 3.76 1j3gA15 VAL 88 HB -0.11 0.27 -0.08 -0.04 2.12 2.15 1j3gA15 VAL 88 HG13 0.06 0.00 -0.07 -0.04 0.97 0.93 1j3gA15 VAL 88 HG23 -0.72 -0.05 -0.02 -0.04 0.95 0.12 1j3gA15 PRO 89 HA -0.30 0.16 0.52 -0.51 4.44 4.30 1j3gA15 PRO 89 HB2 -0.20 0.02 0.04 -0.04 2.28 2.10 1j3gA15 PRO 89 HB3 -0.48 -0.00 0.05 -0.04 2.02 1.55 1j3gA15 PRO 89 HG2 -0.18 0.06 -0.01 -0.04 2.03 1.86 1j3gA15 PRO 89 HG3 -1.03 0.02 0.02 -0.04 2.03 1.01 1j3gA15 PRO 89 HD2 0.11 0.09 0.19 -0.04 3.68 4.03 1j3gA15 PRO 89 HD3 0.01 0.06 -0.02 -0.04 3.65 3.66 1j3gA15 PHE 90 H -0.48 0.12 0.07 -0.55 8.34 7.49 1j3gA15 PHE 90 HA 0.01 0.04 0.13 -0.75 4.62 4.04 1j3gA15 PHE 90 HB2 -0.02 0.01 0.01 -0.04 3.15 3.10 1j3gA15 PHE 90 HB3 0.03 0.01 0.15 -0.04 3.06 3.21 1j3gA15 PHE 90 HD2 -0.03 -0.01 0.04 -0.04 7.28 7.24 1j3gA15 PHE 90 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 1j3gA15 PHE 90 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 1j3gA15 ASP 91 H 0.13 0.89 0.05 -0.55 8.40 8.93 1j3gA15 ASP 91 HA 0.11 0.04 0.82 -0.75 4.63 4.84 1j3gA15 ASP 91 HB2 0.07 -0.01 -0.19 -0.04 2.71 2.54 1j3gA15 ASP 91 HB3 0.07 0.01 0.03 -0.04 2.70 2.77 1j3gA15 LYS 92 H 0.12 0.08 -0.01 -0.55 8.42 8.05 1j3gA15 LYS 92 HA 0.11 -0.07 0.41 -0.75 4.32 4.02 1j3gA15 LYS 92 HB2 -0.04 -0.09 -0.10 -0.04 1.87 1.60 1j3gA15 LYS 92 HB3 0.01 0.13 0.42 -0.04 1.79 2.31 1j3gA15 LYS 92 HG2 -0.23 -0.05 0.05 -0.04 1.46 1.19 1j3gA15 LYS 92 HG3 0.15 0.19 0.04 -0.04 1.46 1.80 1j3gA15 LYS 92 HD2 0.04 -0.06 0.08 -0.04 1.69 1.71 1j3gA15 LYS 92 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.56 1j3gA15 LYS 92 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1j3gA15 LYS 92 HE3 0.05 0.18 0.06 -0.04 2.99 3.24 1j3gA15 ARG 93 H 0.16 -0.01 0.07 -0.55 8.46 8.12 1j3gA15 ARG 93 HA 0.30 0.02 0.31 -0.75 4.34 4.22 1j3gA15 ARG 93 HB2 0.16 -0.05 0.09 -0.04 1.90 2.06 1j3gA15 ARG 93 HB3 0.17 -0.01 -0.09 -0.04 1.80 1.83 1j3gA15 ARG 93 HG2 0.26 0.24 0.01 -0.04 1.67 2.14 1j3gA15 ARG 93 HG3 0.25 -0.05 -0.05 -0.04 1.67 1.79 1j3gA15 ARG 93 HD2 0.18 -0.05 -0.08 -0.04 3.22 3.22 1j3gA15 ARG 93 HD3 0.27 -0.03 -0.04 -0.04 3.22 3.37 1j3gA15 ALA 94 H 0.26 0.10 0.06 -0.55 8.40 8.27 1j3gA15 ALA 94 HA 0.11 0.07 0.53 -0.75 4.34 4.30 1j3gA15 ALA 94 HB3 -0.35 0.00 -0.20 -0.04 1.41 0.82 1j3gA15 TRP 95 H 0.19 0.35 0.15 -0.55 7.97 8.11 1j3gA15 TRP 95 HA 0.06 0.04 0.63 -0.75 4.62 4.60 1j3gA15 TRP 95 HB2 0.03 0.06 -0.16 -0.04 3.23 3.12 1j3gA15 TRP 95 HB3 0.01 0.11 0.08 -0.04 3.23 3.39 1j3gA15 TRP 95 HD1 -0.01 -0.08 0.03 -0.04 7.22 7.12 1j3gA15 TRP 95 HE1 -0.05 0.09 0.09 -0.04 10.20 10.29 1j3gA15 TRP 95 HE3 -0.02 0.17 0.05 -0.04 7.59 7.75 1j3gA15 TRP 95 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.33 1j3gA15 TRP 95 HZ3 -0.07 0.20 -0.15 -0.04 7.13 7.07 1j3gA15 TRP 95 HH2 -0.12 -0.02 -0.02 -0.04 7.19 7.00 1j3gA15 HIS 96 H -0.34 0.07 0.05 -0.55 8.41 7.65 1j3gA15 HIS 96 HA -0.55 0.15 0.59 -0.75 4.63 4.07 1j3gA15 HIS 96 HB2 -0.10 -0.05 0.06 -0.04 3.26 3.13 1j3gA15 HIS 96 HB3 -0.16 0.24 -0.24 -0.04 3.20 3.00 1j3gA15 HIS 96 HD2 -0.11 0.04 -0.16 -0.04 6.97 6.70 1j3gA15 HIS 96 HE1 0.11 0.11 -0.07 -0.04 7.75 7.85 1j3gA15 ALA 97 H -1.07 0.13 -0.04 -0.55 8.40 6.87 1j3gA15 ALA 97 HA -0.67 0.16 0.62 -0.75 4.34 3.70 1j3gA15 ALA 97 HB3 -0.48 0.03 -0.32 -0.04 1.41 0.61 1j3gA15 GLY 98 H -0.39 0.01 -0.01 -0.55 8.43 7.49 1j3gA15 GLY 98 HA2 0.36 0.05 0.40 -0.51 4.01 4.31 1j3gA15 GLY 98 HA3 0.02 0.15 0.72 -0.51 4.01 4.40 1j3gA15 VAL 99 H -0.26 0.38 -0.18 -0.55 8.24 7.63 1j3gA15 VAL 99 HA -0.08 0.29 0.72 -0.75 4.13 4.31 1j3gA15 VAL 99 HB -0.07 -0.03 0.07 -0.04 2.12 2.05 1j3gA15 VAL 99 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.81 1j3gA15 VAL 99 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1j3gA15 SER 100 H -0.09 0.40 0.15 -0.55 8.46 8.38 1j3gA15 SER 100 HA -0.04 0.05 0.42 -0.75 4.49 4.17 1j3gA15 SER 100 HB2 -0.01 0.10 0.01 -0.04 3.95 4.00 1j3gA15 SER 100 HB3 0.01 0.12 0.02 -0.04 3.93 4.04 1j3gA15 SER 101 H 0.01 0.30 0.19 -0.55 8.46 8.42 1j3gA15 SER 101 HA 0.04 0.19 0.83 -0.75 4.49 4.79 1j3gA15 SER 101 HB2 0.03 0.05 -0.06 -0.04 3.95 3.93 1j3gA15 SER 101 HB3 0.01 -0.08 -0.09 -0.04 3.93 3.73 1j3gA15 TYR 102 H 0.10 0.67 0.28 -0.55 8.29 8.79 1j3gA15 TYR 102 HA -0.03 0.14 0.45 -0.75 4.56 4.38 1j3gA15 TYR 102 HB2 -0.03 0.07 -0.19 -0.04 3.06 2.87 1j3gA15 TYR 102 HB3 -0.00 0.00 -0.10 -0.04 2.98 2.83 1j3gA15 TYR 102 HD2 -0.03 0.10 0.04 -0.04 7.15 7.21 1j3gA15 TYR 102 HE2 -0.07 0.06 0.03 -0.04 6.85 6.82 1j3gA15 GLN 103 H -0.98 0.18 0.13 -0.55 8.47 7.26 1j3gA15 GLN 103 HA -0.34 0.01 0.35 -0.75 4.36 3.62 1j3gA15 GLN 103 HB2 -0.10 0.07 -0.04 -0.04 2.15 2.03 1j3gA15 GLN 103 HB3 -0.13 0.01 0.19 -0.04 2.02 2.06 1j3gA15 GLN 103 HG2 -0.73 -0.07 0.14 -0.04 2.40 1.70 1j3gA15 GLN 103 HG3 -0.30 0.14 0.10 -0.04 2.39 2.30 1j3gA15 GLN 103 HE21 0.06 0.64 0.22 -0.04 6.97 7.84 1j3gA15 GLN 103 HE22 0.00 -0.09 0.08 -0.04 7.69 7.64 1j3gA15 GLY 104 H -0.12 0.06 -0.17 -0.55 8.43 7.65 1j3gA15 GLY 104 HA2 -0.04 -0.03 0.20 -0.51 4.01 3.64 1j3gA15 GLY 104 HA3 -0.04 0.04 0.28 -0.51 4.01 3.77 1j3gA15 ARG 105 H 0.00 0.29 -0.36 -0.55 8.46 7.83 1j3gA15 ARG 105 HA 0.04 0.07 0.72 -0.75 4.34 4.41 1j3gA15 ARG 105 HB2 0.04 0.11 -0.09 -0.04 1.90 1.91 1j3gA15 ARG 105 HB3 0.08 0.07 0.09 -0.04 1.80 1.99 1j3gA15 ARG 105 HG2 0.15 -0.03 -0.15 -0.04 1.67 1.60 1j3gA15 ARG 105 HG3 0.08 -0.03 0.08 -0.04 1.67 1.76 1j3gA15 ARG 105 HD2 0.08 0.02 -0.03 -0.04 3.22 3.26 1j3gA15 ARG 105 HD3 0.07 -0.05 -0.00 -0.04 3.22 3.19 1j3gA15 GLU 106 H 0.07 0.18 0.11 -0.55 8.60 8.41 1j3gA15 GLU 106 HA 0.04 0.13 0.97 -0.75 4.29 4.67 1j3gA15 GLU 106 HB2 0.03 -0.02 -0.05 -0.04 2.09 2.00 1j3gA15 GLU 106 HB3 0.05 -0.00 0.05 -0.04 1.99 2.05 1j3gA15 GLU 106 HG2 0.03 -0.01 -0.17 -0.04 2.34 2.16 1j3gA15 GLU 106 HG3 0.01 0.06 -0.04 -0.04 2.34 2.33 1j3gA15 ARG 107 H -0.02 0.64 0.33 -0.55 8.46 8.86 1j3gA15 ARG 107 HA 0.12 0.07 0.93 -0.75 4.34 4.71 1j3gA15 ARG 107 HB2 -0.32 0.04 0.06 -0.04 1.90 1.64 1j3gA15 ARG 107 HB3 -1.24 0.07 0.01 -0.04 1.80 0.60 1j3gA15 ARG 107 HG2 0.13 0.02 -0.29 -0.04 1.67 1.48 1j3gA15 ARG 107 HG3 -0.03 0.04 -0.16 -0.04 1.67 1.48 1j3gA15 ARG 107 HD2 -0.35 -0.06 -0.16 -0.04 3.22 2.61 1j3gA15 ARG 107 HD3 0.04 0.02 -0.20 -0.04 3.22 3.04 1j3gA15 CYS 108 H 0.26 0.17 0.12 -0.55 8.50 8.51 1j3gA15 CYS 108 HA 0.05 0.03 0.32 -0.75 4.58 4.22 1j3gA15 CYS 108 HB2 0.17 -0.01 0.12 -0.04 2.97 3.22 1j3gA15 CYS 108 HB3 0.27 -0.05 0.11 -0.04 2.97 3.26 1j3gA15 ASN 109 H -0.20 0.11 -0.14 -0.55 8.53 7.75 1j3gA15 ASN 109 HA 0.09 0.25 0.41 -0.75 4.76 4.75 1j3gA15 ASN 109 HB2 0.20 -0.01 -0.17 -0.04 2.88 2.85 1j3gA15 ASN 109 HB3 0.41 -0.08 -0.02 -0.04 2.79 3.06 1j3gA15 ASN 109 HD21 0.19 0.66 0.51 -0.04 7.03 8.35 1j3gA15 ASN 109 HD22 0.15 -0.06 0.07 -0.04 7.74 7.85 1j3gA15 ASP 110 H 0.15 0.13 -0.04 -0.55 8.40 8.09 1j3gA15 ASP 110 HA -0.26 0.18 0.58 -0.75 4.63 4.37 1j3gA15 ASP 110 HB2 -0.40 -0.10 -0.17 -0.04 2.71 2.01 1j3gA15 ASP 110 HB3 -0.10 -0.07 0.13 -0.04 2.70 2.62 1j3gA15 PHE 111 H -0.50 0.44 -0.17 -0.55 8.34 7.55 1j3gA15 PHE 111 HA 0.15 0.21 0.62 -0.75 4.62 4.84 1j3gA15 PHE 111 HB2 0.07 0.02 0.05 -0.04 3.15 3.24 1j3gA15 PHE 111 HB3 0.09 0.01 -0.13 -0.04 3.06 3.00 1j3gA15 PHE 111 HD2 0.06 0.01 -0.23 -0.04 7.28 7.07 1j3gA15 PHE 111 HE2 0.04 -0.04 -0.02 -0.04 7.38 7.31 1j3gA15 PHE 111 HZ 0.03 0.16 0.06 -0.04 7.32 7.52 1j3gA15 SER 112 H 0.22 0.15 -0.64 -0.55 8.46 7.64 1j3gA15 SER 112 HA 0.15 0.11 0.75 -0.75 4.49 4.75 1j3gA15 SER 112 HB2 0.12 0.05 -0.09 -0.04 3.95 3.99 1j3gA15 SER 112 HB3 0.12 -0.15 -0.08 -0.04 3.93 3.78 1j3gA15 ILE 113 H -0.00 0.18 -0.14 -0.55 8.25 7.74 1j3gA15 ILE 113 HA -0.88 0.11 0.46 -0.75 4.18 3.12 1j3gA15 ILE 113 HB -0.20 -0.03 0.00 -0.04 1.89 1.63 1j3gA15 ILE 113 HG12 -0.75 0.05 -0.04 -0.04 1.49 0.70 1j3gA15 ILE 113 HG13 -0.25 -0.04 0.00 -0.04 1.21 0.89 1j3gA15 ILE 113 HG23 0.10 0.02 0.05 -0.04 0.93 1.06 1j3gA15 ILE 113 HD13 -0.46 0.03 -0.01 -0.04 0.88 0.40 1j3gA15 GLY 114 H 0.14 0.43 -0.17 -0.55 8.43 8.28 1j3gA15 GLY 114 HA2 0.09 0.09 0.67 -0.51 4.01 4.35 1j3gA15 GLY 114 HA3 0.13 0.01 0.52 -0.51 4.01 4.17 1j3gA15 ILE 115 H 0.13 0.26 0.38 -0.55 8.25 8.47 1j3gA15 ILE 115 HA 0.05 0.10 0.73 -0.75 4.18 4.31 1j3gA15 ILE 115 HB 0.07 -0.01 0.04 -0.04 1.89 1.95 1j3gA15 ILE 115 HG12 0.07 0.18 -0.60 -0.04 1.49 1.10 1j3gA15 ILE 115 HG13 0.10 -0.02 -0.13 -0.04 1.21 1.12 1j3gA15 ILE 115 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 1j3gA15 ILE 115 HD13 0.08 -0.00 -0.04 -0.04 0.88 0.87 1j3gA15 GLU 116 H 0.00 0.72 0.40 -0.55 8.60 9.18 1j3gA15 GLU 116 HA 0.02 0.13 0.72 -0.75 4.29 4.41 1j3gA15 GLU 116 HB2 0.08 0.03 0.01 -0.04 2.09 2.17 1j3gA15 GLU 116 HB3 -0.09 -0.02 0.16 -0.04 1.99 2.00 1j3gA15 GLU 116 HG2 -0.20 0.04 -0.11 -0.04 2.34 2.03 1j3gA15 GLU 116 HG3 -0.43 0.02 0.08 -0.04 2.34 1.97 1j3gA15 LEU 117 H -0.16 0.23 0.28 -0.55 8.37 8.17 1j3gA15 LEU 117 HA -0.03 0.07 1.09 -0.75 4.35 4.73 1j3gA15 LEU 117 HB2 -0.11 0.02 0.08 -0.04 1.64 1.58 1j3gA15 LEU 117 HB3 0.01 0.07 0.11 -0.04 1.64 1.80 1j3gA15 LEU 117 HG 0.01 0.01 -0.03 -0.04 1.64 1.58 1j3gA15 LEU 117 HD13 -0.22 -0.00 0.02 -0.04 0.93 0.68 1j3gA15 LEU 117 HD23 0.13 0.01 -0.03 -0.04 0.89 0.95 1j3gA15 GLU 118 H -0.00 0.62 0.40 -0.55 8.60 9.07 1j3gA15 GLU 118 HA -0.06 0.24 1.14 -0.75 4.29 4.85 1j3gA15 GLU 118 HB2 -0.02 -0.02 -0.21 -0.04 2.09 1.80 1j3gA15 GLU 118 HB3 0.02 0.05 -0.08 -0.04 1.99 1.94 1j3gA15 GLU 118 HG2 0.05 0.13 0.33 -0.04 2.34 2.81 1j3gA15 GLU 118 HG3 0.10 -0.09 0.04 -0.04 2.34 2.35 1j3gA15 GLY 119 H -0.04 0.65 0.37 -0.55 8.43 8.86 1j3gA15 GLY 119 HA2 -0.05 -0.03 0.25 -0.51 4.01 3.67 1j3gA15 GLY 119 HA3 -0.13 0.09 0.53 -0.51 4.01 3.99 1j3gA15 THR 120 H -0.15 0.31 0.07 -0.55 8.28 7.96 1j3gA15 THR 120 HA -0.17 0.11 0.71 -0.75 4.39 4.29 1j3gA15 THR 120 HB -0.19 0.03 0.06 -0.04 4.32 4.18 1j3gA15 THR 120 HG23 -0.75 0.02 -0.06 -0.04 1.22 0.39 1j3gA15 ASP 121 H -0.08 0.24 0.11 -0.55 8.40 8.11 1j3gA15 ASP 121 HA -0.03 0.09 0.30 -0.75 4.63 4.24 1j3gA15 ASP 121 HB2 -0.04 -0.01 -0.03 -0.04 2.71 2.60 1j3gA15 ASP 121 HB3 -0.03 0.08 -0.20 -0.04 2.70 2.50 1j3gA15 THR 122 H -0.01 0.02 -0.31 -0.55 8.28 7.43 1j3gA15 THR 122 HA 0.16 0.05 0.21 -0.75 4.39 4.05 1j3gA15 THR 122 HB 0.20 -0.01 0.13 -0.04 4.32 4.60 1j3gA15 THR 122 HG23 0.09 -0.00 -0.06 -0.04 1.22 1.20 1j3gA15 LEU 123 H -0.13 0.28 -0.17 -0.55 8.37 7.80 1j3gA15 LEU 123 HA -0.05 0.03 0.44 -0.75 4.35 4.02 1j3gA15 LEU 123 HB2 -0.07 0.06 0.10 -0.04 1.64 1.69 1j3gA15 LEU 123 HB3 -0.15 -0.05 0.10 -0.04 1.64 1.49 1j3gA15 LEU 123 HG -0.08 0.10 -0.12 -0.04 1.64 1.49 1j3gA15 LEU 123 HD13 -0.03 -0.03 0.06 -0.04 0.93 0.90 1j3gA15 LEU 123 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 1j3gA15 ALA 124 H -0.04 0.09 0.16 -0.55 8.40 8.06 1j3gA15 ALA 124 HA 0.04 -0.03 0.40 -0.75 4.34 4.00 1j3gA15 ALA 124 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.47 1j3gA15 TYR 125 H 0.21 0.09 0.16 -0.55 8.29 8.20 1j3gA15 TYR 125 HA -0.08 0.19 0.43 -0.75 4.56 4.34 1j3gA15 TYR 125 HB2 -0.17 -0.09 0.06 -0.04 3.06 2.81 1j3gA15 TYR 125 HB3 -0.24 -0.01 0.04 -0.04 2.98 2.73 1j3gA15 TYR 125 HD2 -0.08 -0.06 -0.00 -0.04 7.15 6.97 1j3gA15 TYR 125 HE2 -0.05 0.00 -0.10 -0.04 6.85 6.67 1j3gA15 THR 126 H -0.01 -0.02 -0.28 -0.55 8.28 7.43 1j3gA15 THR 126 HA -0.02 -0.03 0.42 -0.75 4.39 4.00 1j3gA15 THR 126 HB -0.03 -0.08 0.12 -0.04 4.32 4.29 1j3gA15 THR 126 HG23 -0.04 0.08 -0.06 -0.04 1.22 1.15 1j3gA15 ASP 127 H -0.02 0.14 0.07 -0.55 8.40 8.04 1j3gA15 ASP 127 HA -0.11 0.06 0.44 -0.75 4.63 4.26 1j3gA15 ASP 127 HB2 0.04 0.00 0.03 -0.04 2.71 2.74 1j3gA15 ASP 127 HB3 0.10 0.05 -0.08 -0.04 2.70 2.74 1j3gA15 ALA 128 H -0.01 0.01 -0.69 -0.55 8.40 7.16 1j3gA15 ALA 128 HA 0.02 0.03 0.44 -0.75 4.34 4.08 1j3gA15 ALA 128 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1j3gA15 GLN 129 H -0.06 0.78 -0.05 -0.55 8.47 8.60 1j3gA15 GLN 129 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 1j3gA15 GLN 129 HB2 -0.17 0.11 0.10 -0.04 2.15 2.15 1j3gA15 GLN 129 HB3 -0.03 -0.05 -0.04 -0.04 2.02 1.86 1j3gA15 GLN 129 HG2 -0.01 -0.13 0.01 -0.04 2.40 2.24 1j3gA15 GLN 129 HG3 -0.04 0.15 0.17 -0.04 2.39 2.63 1j3gA15 GLN 129 HE21 0.04 0.63 0.26 -0.04 6.97 7.85 1j3gA15 GLN 129 HE22 0.17 -0.04 0.08 -0.04 7.69 7.86 1j3gA15 TYR 130 H -0.07 0.29 -0.22 -0.55 8.29 7.74 1j3gA15 TYR 130 HA 0.02 0.04 0.43 -0.75 4.56 4.30 1j3gA15 TYR 130 HB2 -0.03 0.12 0.11 -0.04 3.06 3.21 1j3gA15 TYR 130 HB3 -0.04 0.01 -0.02 -0.04 2.98 2.89 1j3gA15 TYR 130 HD2 -0.21 -0.00 0.01 -0.04 7.15 6.90 1j3gA15 TYR 130 HE2 -0.46 -0.01 -0.05 -0.04 6.85 6.29 1j3gA15 GLN 131 H 0.12 0.33 -0.19 -0.55 8.47 8.18 1j3gA15 GLN 131 HA 0.06 0.06 0.38 -0.75 4.36 4.11 1j3gA15 GLN 131 HB2 0.04 0.09 0.20 -0.04 2.15 2.44 1j3gA15 GLN 131 HB3 0.04 -0.00 0.03 -0.04 2.02 2.05 1j3gA15 GLN 131 HG2 0.04 0.01 -0.01 -0.04 2.40 2.40 1j3gA15 GLN 131 HG3 0.08 0.09 0.00 -0.04 2.39 2.52 1j3gA15 GLN 131 HE21 0.04 -0.06 -0.34 -0.04 6.97 6.56 1j3gA15 GLN 131 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.61 1j3gA15 GLN 132 H 0.06 0.67 0.05 -0.55 8.47 8.70 1j3gA15 GLN 132 HA 0.05 0.03 0.41 -0.75 4.36 4.10 1j3gA15 GLN 132 HB2 0.04 0.01 0.07 -0.04 2.15 2.24 1j3gA15 GLN 132 HB3 0.04 0.02 0.04 -0.04 2.02 2.09 1j3gA15 GLN 132 HG2 0.03 -0.02 0.02 -0.04 2.40 2.39 1j3gA15 GLN 132 HG3 0.03 0.06 0.07 -0.04 2.39 2.51 1j3gA15 GLN 132 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 1j3gA15 GLN 132 HE22 0.01 0.05 0.05 -0.04 7.69 7.76 1j3gA15 LEU 133 H 0.11 0.69 -0.08 -0.55 8.37 8.55 1j3gA15 LEU 133 HA 0.13 -0.01 0.39 -0.75 4.35 4.10 1j3gA15 LEU 133 HB2 0.16 -0.03 0.09 -0.04 1.64 1.82 1j3gA15 LEU 133 HB3 0.26 0.08 0.13 -0.04 1.64 2.07 1j3gA15 LEU 133 HG 0.43 0.01 -0.33 -0.04 1.64 1.71 1j3gA15 LEU 133 HD13 0.16 -0.02 -0.01 -0.04 0.93 1.02 1j3gA15 LEU 133 HD23 0.28 -0.01 -0.07 -0.04 0.89 1.05 1j3gA15 ALA 134 H 0.16 0.55 -0.24 -0.55 8.40 8.32 1j3gA15 ALA 134 HA 0.08 -0.03 0.45 -0.75 4.34 4.08 1j3gA15 ALA 134 HB3 -0.02 0.03 0.07 -0.04 1.41 1.46 1j3gA15 ALA 135 H 0.06 0.61 -0.11 -0.55 8.40 8.41 1j3gA15 ALA 135 HA 0.03 -0.01 0.35 -0.75 4.34 3.95 1j3gA15 ALA 135 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 1j3gA15 VAL 136 H 0.08 0.69 -0.06 -0.55 8.24 8.41 1j3gA15 VAL 136 HA 0.08 -0.01 0.40 -0.75 4.13 3.85 1j3gA15 VAL 136 HB 0.10 0.06 0.15 -0.04 2.12 2.39 1j3gA15 VAL 136 HG13 0.11 -0.01 -0.07 -0.04 0.97 0.95 1j3gA15 VAL 136 HG23 0.08 0.02 0.01 -0.04 0.95 1.01 1j3gA15 THR 137 H 0.11 0.69 -0.09 -0.55 8.28 8.45 1j3gA15 THR 137 HA 0.11 -0.01 0.33 -0.75 4.39 4.07 1j3gA15 THR 137 HB 0.11 0.07 0.21 -0.04 4.32 4.67 1j3gA15 THR 137 HG23 0.16 -0.03 -0.09 -0.04 1.22 1.22 1j3gA15 ASN 138 H 0.03 0.85 0.05 -0.55 8.53 8.91 1j3gA15 ASN 138 HA -0.04 -0.07 0.38 -0.75 4.76 4.27 1j3gA15 ASN 138 HB2 -0.00 0.11 0.12 -0.04 2.88 3.07 1j3gA15 ASN 138 HB3 -0.03 -0.04 -0.03 -0.04 2.79 2.65 1j3gA15 ASN 138 HD21 -0.13 -0.03 0.09 -0.04 7.03 6.92 1j3gA15 ASN 138 HD22 -0.11 0.07 0.07 -0.04 7.74 7.73 1j3gA15 ALA 139 H 0.03 0.61 -0.14 -0.55 8.40 8.35 1j3gA15 ALA 139 HA 0.01 0.01 0.54 -0.75 4.34 4.15 1j3gA15 ALA 139 HB3 0.03 -0.00 0.08 -0.04 1.41 1.47 1j3gA15 LEU 140 H 0.06 0.62 -0.03 -0.55 8.37 8.47 1j3gA15 LEU 140 HA 0.03 0.13 0.68 -0.75 4.35 4.44 1j3gA15 LEU 140 HB2 0.11 0.05 0.18 -0.04 1.64 1.95 1j3gA15 LEU 140 HB3 0.15 -0.07 0.05 -0.04 1.64 1.73 1j3gA15 LEU 140 HG 0.13 0.06 0.08 -0.04 1.64 1.86 1j3gA15 LEU 140 HD13 0.18 -0.03 -0.05 -0.04 0.93 1.00 1j3gA15 LEU 140 HD23 0.20 0.01 0.03 -0.04 0.89 1.09 1j3gA15 ILE 141 H 0.05 0.62 -0.09 -0.55 8.25 8.28 1j3gA15 ILE 141 HA 0.07 0.17 0.38 -0.75 4.18 4.05 1j3gA15 ILE 141 HB -0.02 0.24 0.18 -0.04 1.89 2.25 1j3gA15 ILE 141 HG12 0.05 -0.35 0.07 -0.04 1.49 1.23 1j3gA15 ILE 141 HG13 0.06 0.13 0.06 -0.04 1.21 1.42 1j3gA15 ILE 141 HG23 -0.02 -0.04 -0.09 -0.04 0.93 0.73 1j3gA15 ILE 141 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.65 1j3gA15 THR 142 H 0.01 0.34 -0.28 -0.55 8.28 7.80 1j3gA15 THR 142 HA 0.03 -0.09 0.35 -0.75 4.39 3.93 1j3gA15 THR 142 HB -0.00 0.23 0.07 -0.04 4.32 4.58 1j3gA15 THR 142 HG23 0.03 -0.04 0.08 -0.04 1.22 1.24 1j3gA15 ARG 143 H -0.03 0.33 -0.76 -0.55 8.46 7.45 1j3gA15 ARG 143 HA -0.13 0.13 0.85 -0.75 4.34 4.43 1j3gA15 ARG 143 HB2 -0.24 0.09 0.13 -0.04 1.90 1.84 1j3gA15 ARG 143 HB3 -0.45 -0.12 0.04 -0.04 1.80 1.22 1j3gA15 ARG 143 HG2 -0.10 0.03 -0.24 -0.04 1.67 1.32 1j3gA15 ARG 143 HG3 -0.17 0.03 -0.00 -0.04 1.67 1.48 1j3gA15 ARG 143 HD2 -0.18 -0.10 0.06 -0.04 3.22 2.95 1j3gA15 ARG 143 HD3 -0.12 0.11 0.17 -0.04 3.22 3.34 1j3gA15 TYR 144 H 0.05 0.59 0.19 -0.55 8.29 8.57 1j3gA15 TYR 144 HA 0.02 0.17 0.67 -0.75 4.56 4.66 1j3gA15 TYR 144 HB2 0.05 -0.04 0.14 -0.04 3.06 3.16 1j3gA15 TYR 144 HB3 0.04 -0.06 -0.04 -0.04 2.98 2.87 1j3gA15 TYR 144 HD2 0.04 0.01 0.07 -0.04 7.15 7.22 1j3gA15 TYR 144 HE2 0.01 -0.04 0.02 -0.04 6.85 6.80 1j3gA15 PRO 145 HA 0.08 0.03 0.62 -0.51 4.44 4.66 1j3gA15 PRO 145 HB2 0.06 -0.04 0.03 -0.04 2.28 2.29 1j3gA15 PRO 145 HB3 0.06 0.14 -0.01 -0.04 2.02 2.18 1j3gA15 PRO 145 HG2 0.07 -0.02 0.13 -0.04 2.03 2.17 1j3gA15 PRO 145 HG3 0.06 -0.07 -0.03 -0.04 2.03 1.95 1j3gA15 PRO 145 HD2 0.13 0.07 0.11 -0.04 3.68 3.94 1j3gA15 PRO 145 HD3 0.09 0.34 -0.16 -0.04 3.65 3.87 1j3gA15 ALA 146 H 0.09 0.06 0.20 -0.55 8.40 8.20 1j3gA15 ALA 146 HA 0.07 0.12 0.38 -0.75 4.34 4.15 1j3gA15 ALA 146 HB3 0.07 0.05 0.00 -0.04 1.41 1.49 1j3gA15 ILE 147 H 0.09 0.25 0.15 -0.55 8.25 8.19 1j3gA15 ILE 147 HA 0.10 0.21 0.33 -0.75 4.18 4.07 1j3gA15 ILE 147 HB 0.10 0.05 0.10 -0.04 1.89 2.10 1j3gA15 ILE 147 HG12 0.10 -0.08 -0.25 -0.04 1.49 1.22 1j3gA15 ILE 147 HG13 0.10 0.01 -0.18 -0.04 1.21 1.10 1j3gA15 ILE 147 HG23 0.13 0.02 -0.07 -0.04 0.93 0.97 1j3gA15 ILE 147 HD13 0.13 0.04 -0.08 -0.04 0.88 0.93 1j3gA15 ALA 148 H 0.07 -0.01 -0.42 -0.55 8.40 7.49 1j3gA15 ALA 148 HA 0.03 0.06 0.34 -0.75 4.34 4.02 1j3gA15 ALA 148 HB3 0.02 0.01 -0.02 -0.04 1.41 1.37 1j3gA15 ASN 149 H 0.09 0.51 -0.38 -0.55 8.53 8.21 1j3gA15 ASN 149 HA 0.11 0.13 0.67 -0.75 4.76 4.91 1j3gA15 ASN 149 HB2 0.07 0.08 0.02 -0.04 2.88 3.01 1j3gA15 ASN 149 HB3 0.07 -0.05 0.17 -0.04 2.79 2.94 1j3gA15 ASN 149 HD21 0.05 -0.01 -0.24 -0.04 7.03 6.80 1j3gA15 ASN 149 HD22 0.04 -0.02 -0.21 -0.04 7.74 7.51 1j3gA15 ASN 150 H 0.13 0.54 -0.16 -0.55 8.53 8.49 1j3gA15 ASN 150 HA 0.36 0.11 0.75 -0.75 4.76 5.22 1j3gA15 ASN 150 HB2 0.12 -0.05 -0.23 -0.04 2.88 2.68 1j3gA15 ASN 150 HB3 0.14 -0.07 0.05 -0.04 2.79 2.87 1j3gA15 ASN 150 HD21 0.23 -0.07 -0.12 -0.04 7.03 7.04 1j3gA15 ASN 150 HD22 0.12 0.05 -0.10 -0.04 7.74 7.77 1j3gA15 MET 151 H -0.17 0.28 0.03 -0.55 8.47 8.06 1j3gA15 MET 151 HA -0.01 0.20 0.87 -0.75 4.52 4.82 1j3gA15 MET 151 HB2 0.15 -0.04 0.02 -0.04 2.15 2.24 1j3gA15 MET 151 HB3 0.27 -0.01 -0.01 -0.04 2.03 2.23 1j3gA15 MET 151 HG2 0.47 -0.03 -0.10 -0.04 2.63 2.92 1j3gA15 MET 151 HG3 0.19 0.12 -0.29 -0.04 2.56 2.54 1j3gA15 MET 151 HE3 0.19 0.00 -0.08 -0.04 2.10 2.17 1j3gA15 THR 152 H -0.14 0.66 0.27 -0.55 8.28 8.52 1j3gA15 THR 152 HA -0.37 0.08 0.56 -0.75 4.39 3.90 1j3gA15 THR 152 HB -0.88 0.07 -0.24 -0.04 4.32 3.23 1j3gA15 THR 152 HG23 -0.10 0.01 -0.26 -0.04 1.22 0.83 1j3gA15 GLY 153 H -0.15 0.22 0.03 -0.55 8.43 7.98 1j3gA15 GLY 153 HA2 -0.41 0.01 0.50 -0.51 4.01 3.60 1j3gA15 GLY 153 HA3 -0.30 0.25 0.65 -0.51 4.01 4.10 1j3gA15 HIS 154 H -0.33 0.51 0.43 -0.55 8.41 8.48 1j3gA15 HIS 154 HA -0.17 0.26 0.93 -0.75 4.63 4.90 1j3gA15 HIS 154 HB2 -0.22 -0.07 0.12 -0.04 3.26 3.04 1j3gA15 HIS 154 HB3 -0.20 0.12 0.17 -0.04 3.20 3.25 1j3gA15 HIS 154 HD2 -0.33 -0.04 0.02 -0.04 6.97 6.57 1j3gA15 HIS 154 HE1 -0.49 0.02 -0.08 -0.04 7.75 7.16 1j3gA15 CYS 155 H -0.07 0.48 0.03 -0.55 8.50 8.39 1j3gA15 CYS 155 HA -0.03 0.21 0.77 -0.75 4.58 4.78 1j3gA15 CYS 155 HB2 -0.04 -0.04 -0.25 -0.04 2.97 2.61 1j3gA15 CYS 155 HB3 -0.02 -0.14 -0.65 -0.04 2.97 2.12 1j3gA15 ASN 156 H -0.06 0.00 -0.09 -0.55 8.53 7.84 1j3gA15 ASN 156 HA -0.05 0.25 0.48 -0.75 4.76 4.68 1j3gA15 ASN 156 HB2 -0.08 0.09 0.06 -0.04 2.88 2.90 1j3gA15 ASN 156 HB3 -0.14 -0.17 0.13 -0.04 2.79 2.57 1j3gA15 ASN 156 HD21 -0.56 0.01 0.02 -0.04 7.03 6.46 1j3gA15 ASN 156 HD22 -0.46 0.02 0.02 -0.04 7.74 7.28 1j3gA15 ILE 157 H -0.01 0.30 -0.89 -0.55 8.25 7.10 1j3gA15 ILE 157 HA 0.05 0.39 0.70 -0.75 4.18 4.57 1j3gA15 ILE 157 HB 0.01 -0.03 0.07 -0.04 1.89 1.90 1j3gA15 ILE 157 HG12 -0.01 -0.01 -0.15 -0.04 1.49 1.28 1j3gA15 ILE 157 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.06 1j3gA15 ILE 157 HG23 -0.01 -0.06 -0.04 -0.04 0.93 0.78 1j3gA15 ILE 157 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1j3gA15 ALA 158 H 0.00 0.05 -0.36 -0.55 8.40 7.54 1j3gA15 ALA 158 HA 0.00 0.09 0.38 -0.75 4.34 4.06 1j3gA15 ALA 158 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 1j3gA15 PRO 159 HA -0.04 0.12 0.71 -0.51 4.44 4.72 1j3gA15 PRO 159 HB2 -0.02 -0.06 0.06 -0.04 2.28 2.22 1j3gA15 PRO 159 HB3 -0.02 0.06 0.07 -0.04 2.02 2.08 1j3gA15 PRO 159 HG2 -0.02 0.12 0.24 -0.04 2.03 2.32 1j3gA15 PRO 159 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1j3gA15 PRO 159 HD2 -0.02 0.08 0.27 -0.04 3.68 3.98 1j3gA15 PRO 159 HD3 -0.02 0.14 0.13 -0.04 3.65 3.85 1j3gA15 GLU 160 H -0.11 0.28 0.17 -0.55 8.60 8.39 1j3gA15 GLU 160 HA -0.34 0.10 0.12 -0.75 4.29 3.43 1j3gA15 GLU 160 HB2 -0.30 0.10 0.13 -0.04 2.09 1.98 1j3gA15 GLU 160 HB3 -0.25 -0.04 0.08 -0.04 1.99 1.74 1j3gA15 GLU 160 HG2 -1.60 -0.08 -0.05 -0.04 2.34 0.57 1j3gA15 GLU 160 HG3 -1.25 0.09 0.01 -0.04 2.34 1.15 1j3gA15 ARG 161 H -0.05 0.07 -0.42 -0.55 8.46 7.50 1j3gA15 ARG 161 HA 0.11 -0.02 0.23 -0.75 4.34 3.90 1j3gA15 ARG 161 HB2 0.01 -0.02 0.06 -0.04 1.90 1.91 1j3gA15 ARG 161 HB3 0.02 0.06 -0.03 -0.04 1.80 1.81 1j3gA15 ARG 161 HG2 0.03 0.02 0.01 -0.04 1.67 1.68 1j3gA15 ARG 161 HG3 0.06 -0.03 0.11 -0.04 1.67 1.78 1j3gA15 ARG 161 HD2 0.07 -0.03 0.02 -0.04 3.22 3.24 1j3gA15 ARG 161 HD3 0.03 0.03 0.02 -0.04 3.22 3.26 1j3gA15 LYS 162 H 0.02 0.55 -0.37 -0.55 8.42 8.06 1j3gA15 LYS 162 HA 0.07 0.03 0.86 -0.75 4.32 4.53 1j3gA15 LYS 162 HB2 0.00 0.09 0.03 -0.04 1.87 1.96 1j3gA15 LYS 162 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1j3gA15 LYS 162 HG2 0.02 0.02 0.06 -0.04 1.46 1.52 1j3gA15 LYS 162 HG3 0.02 -0.07 -0.33 -0.04 1.46 1.03 1j3gA15 LYS 162 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.66 1j3gA15 LYS 162 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1j3gA15 LYS 162 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1j3gA15 LYS 162 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1j3gA15 THR 163 H 0.06 0.08 0.22 -0.55 8.28 8.09 1j3gA15 THR 163 HA 0.01 0.10 0.86 -0.75 4.39 4.60 1j3gA15 THR 163 HB 0.04 -0.02 0.01 -0.04 4.32 4.30 1j3gA15 THR 163 HG23 0.09 0.00 0.00 -0.04 1.22 1.27 1j3gA15 ASP 164 H -0.02 0.29 0.33 -0.55 8.40 8.45 1j3gA15 ASP 164 HA -0.06 0.12 0.41 -0.75 4.63 4.34 1j3gA15 ASP 164 HB2 -0.05 -0.07 -0.27 -0.04 2.71 2.28 1j3gA15 ASP 164 HB3 -0.03 0.12 -0.13 -0.04 2.70 2.62 1j3gA15 PRO 165 HA -0.04 0.08 0.65 -0.51 4.44 4.62 1j3gA15 PRO 165 HB2 -0.06 0.05 0.16 -0.04 2.28 2.39 1j3gA15 PRO 165 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 1j3gA15 PRO 165 HG2 -0.09 0.08 0.16 -0.04 2.03 2.14 1j3gA15 PRO 165 HG3 -0.13 0.06 0.10 -0.04 2.03 2.01 1j3gA15 PRO 165 HD2 -0.06 0.14 0.15 -0.04 3.68 3.87 1j3gA15 PRO 165 HD3 -0.09 0.14 0.13 -0.04 3.65 3.79 1j3gA15 GLY 166 H -0.02 0.34 0.20 -0.55 8.43 8.40 1j3gA15 GLY 166 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 1j3gA15 GLY 166 HA3 -0.01 0.17 0.71 -0.51 4.01 4.36 1j3gA15 PRO 167 HA -0.08 0.12 0.40 -0.51 4.44 4.37 1j3gA15 PRO 167 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 1j3gA15 PRO 167 HB3 0.02 -0.10 0.12 -0.04 2.02 2.02 1j3gA15 PRO 167 HG2 0.05 -0.08 0.25 -0.04 2.03 2.21 1j3gA15 PRO 167 HG3 0.09 0.07 0.25 -0.04 2.03 2.40 1j3gA15 PRO 167 HD2 0.01 0.17 0.29 -0.04 3.68 4.11 1j3gA15 PRO 167 HD3 0.00 0.16 0.37 -0.04 3.65 4.14 1j3gA15 SER 168 H -0.03 0.15 0.11 -0.55 8.46 8.14 1j3gA15 SER 168 HA -0.06 -0.02 0.27 -0.75 4.49 3.93 1j3gA15 SER 168 HB2 -0.05 -0.00 -0.03 -0.04 3.95 3.83 1j3gA15 SER 168 HB3 -0.15 0.19 -0.34 -0.04 3.93 3.59 1j3gA15 PHE 169 H -0.14 0.06 -0.26 -0.55 8.34 7.44 1j3gA15 PHE 169 HA -0.26 0.22 0.19 -0.75 4.62 4.02 1j3gA15 PHE 169 HB2 -0.47 0.07 -0.22 -0.04 3.15 2.50 1j3gA15 PHE 169 HB3 -0.98 -0.05 -0.10 -0.04 3.06 1.89 1j3gA15 PHE 169 HD2 -1.44 -0.01 -0.14 -0.04 7.28 5.65 1j3gA15 PHE 169 HE2 -1.12 0.03 -0.09 -0.04 7.38 6.16 1j3gA15 PHE 169 HZ -1.50 0.06 -0.09 -0.04 7.32 5.75 1j3gA15 ASP 170 H -0.16 0.14 -0.44 -0.55 8.40 7.39 1j3gA15 ASP 170 HA -0.11 -0.01 0.32 -0.75 4.63 4.08 1j3gA15 ASP 170 HB2 -0.11 0.10 -0.01 -0.04 2.71 2.65 1j3gA15 ASP 170 HB3 -0.49 0.11 0.05 -0.04 2.70 2.33 1j3gA15 TRP 171 H -0.02 0.12 -0.08 -0.55 7.97 7.44 1j3gA15 TRP 171 HA 0.11 0.15 0.24 -0.75 4.62 4.37 1j3gA15 TRP 171 HB2 0.04 -0.04 0.02 -0.04 3.23 3.21 1j3gA15 TRP 171 HB3 0.08 0.09 -0.04 -0.04 3.23 3.32 1j3gA15 TRP 171 HD1 0.04 -0.04 -0.09 -0.04 7.22 7.09 1j3gA15 TRP 171 HE1 0.00 0.08 -0.10 -0.04 10.20 10.15 1j3gA15 TRP 171 HE3 0.28 -0.02 -0.02 -0.04 7.59 7.78 1j3gA15 TRP 171 HZ2 -0.18 -0.03 -0.14 -0.04 7.44 7.05 1j3gA15 TRP 171 HZ3 0.26 0.05 -0.12 -0.04 7.13 7.27 1j3gA15 TRP 171 HH2 -0.27 0.05 -0.19 -0.04 7.19 6.74 1j3gA15 ALA 172 H 0.09 -0.04 -0.43 -0.55 8.40 7.47 1j3gA15 ALA 172 HA 0.08 0.17 0.54 -0.75 4.34 4.37 1j3gA15 ALA 172 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 1j3gA15 ARG 173 H -0.11 0.00 -0.08 -0.55 8.46 7.72 1j3gA15 ARG 173 HA -0.12 0.10 0.34 -0.75 4.34 3.91 1j3gA15 ARG 173 HB2 -0.37 0.02 0.12 -0.04 1.90 1.63 1j3gA15 ARG 173 HB3 -0.26 0.04 0.04 -0.04 1.80 1.58 1j3gA15 ARG 173 HG2 -0.09 0.05 -0.01 -0.04 1.67 1.58 1j3gA15 ARG 173 HG3 -0.10 -0.09 0.04 -0.04 1.67 1.48 1j3gA15 ARG 173 HD2 -0.11 -0.02 0.01 -0.04 3.22 3.05 1j3gA15 ARG 173 HD3 -0.10 0.04 0.00 -0.04 3.22 3.12 1j3gA15 PHE 174 H -0.22 0.63 -0.11 -0.55 8.34 8.10 1j3gA15 PHE 174 HA -0.36 0.02 0.38 -0.75 4.62 3.91 1j3gA15 PHE 174 HB2 -0.99 0.10 0.06 -0.04 3.15 2.27 1j3gA15 PHE 174 HB3 -0.30 -0.04 0.04 -0.04 3.06 2.72 1j3gA15 PHE 174 HD2 0.02 -0.01 -0.09 -0.04 7.28 7.16 1j3gA15 PHE 174 HE2 0.24 0.01 -0.12 -0.04 7.38 7.47 1j3gA15 PHE 174 HZ 0.21 0.01 -0.10 -0.04 7.32 7.40 1j3gA15 ARG 175 H 0.17 0.44 -0.11 -0.55 8.46 8.41 1j3gA15 ARG 175 HA -0.05 0.03 0.33 -0.75 4.34 3.90 1j3gA15 ARG 175 HB2 0.30 -0.01 0.15 -0.04 1.90 2.30 1j3gA15 ARG 175 HB3 0.10 0.02 0.10 -0.04 1.80 1.98 1j3gA15 ARG 175 HG2 0.09 0.04 0.02 -0.04 1.67 1.78 1j3gA15 ARG 175 HG3 0.13 -0.08 -0.01 -0.04 1.67 1.68 1j3gA15 ARG 175 HD2 0.04 -0.04 -0.12 -0.04 3.22 3.06 1j3gA15 ARG 175 HD3 0.02 0.06 -0.14 -0.04 3.22 3.12 1j3gA15 ALA 176 H -0.05 0.40 -0.34 -0.55 8.40 7.86 1j3gA15 ALA 176 HA -0.05 0.03 0.48 -0.75 4.34 4.05 1j3gA15 ALA 176 HB3 -0.06 -0.03 0.03 -0.04 1.41 1.31 1j3gA15 LEU 177 H -0.19 0.35 -0.17 -0.55 8.37 7.81 1j3gA15 LEU 177 HA -0.10 -0.03 0.53 -0.75 4.35 3.99 1j3gA15 LEU 177 HB2 -0.28 0.07 0.23 -0.04 1.64 1.62 1j3gA15 LEU 177 HB3 -0.15 -0.08 -0.03 -0.04 1.64 1.35 1j3gA15 LEU 177 HG -0.13 0.06 0.03 -0.04 1.64 1.55 1j3gA15 LEU 177 HD13 -0.12 -0.04 -0.14 -0.04 0.93 0.59 1j3gA15 LEU 177 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1j3gA15 VAL 178 H -0.43 0.51 0.05 -0.55 8.24 7.82 1j3gA15 VAL 178 HA -0.18 -0.01 0.43 -0.75 4.13 3.61 1j3gA15 VAL 178 HB -0.54 0.08 0.02 -0.04 2.12 1.64 1j3gA15 VAL 178 HG13 -0.10 0.01 0.02 -0.04 0.97 0.86 1j3gA15 VAL 178 HG23 -0.67 -0.01 0.04 -0.04 0.95 0.26 1j3gA15 THR 179 H -0.13 0.00 0.10 -0.55 8.28 7.71 1j3gA15 THR 179 HA -0.09 0.10 0.40 -0.75 4.39 4.04 1j3gA15 THR 179 HB -0.09 -0.02 0.17 -0.04 4.32 4.33 1j3gA15 THR 179 HG23 -0.12 -0.02 -0.11 -0.04 1.22 0.94 1j3gA15 PRO 180 HA -0.01 0.22 0.37 -0.51 4.44 4.51 1j3gA15 PRO 180 HB2 0.01 -0.08 0.19 -0.04 2.28 2.35 1j3gA15 PRO 180 HB3 -0.01 0.19 0.13 -0.04 2.02 2.29 1j3gA15 PRO 180 HG2 0.03 0.00 0.06 -0.04 2.03 2.08 1j3gA15 PRO 180 HG3 0.01 0.01 0.10 -0.04 2.03 2.11 1j3gA15 PRO 180 HD2 0.04 0.02 0.10 -0.04 3.68 3.80 1j3gA15 PRO 180 HD3 -0.01 0.27 0.20 -0.04 3.65 4.07 1j3gA15 SER 181 H 0.01 0.60 -0.32 -0.55 8.46 8.21 1j3gA15 SER 181 HA 0.03 0.03 0.18 -0.75 4.49 3.99 1j3gA15 SER 181 HB2 0.03 0.06 0.00 -0.04 3.95 4.00 1j3gA15 SER 181 HB3 0.03 0.06 -0.01 -0.04 3.93 3.96 1j3gA15 SER 182 H 0.05 0.10 -0.69 -0.55 8.46 7.38 1j3gA15 SER 182 HA 0.05 0.01 0.41 -0.75 4.49 4.20 1j3gA15 SER 182 HB2 0.03 0.17 -0.30 -0.04 3.95 3.81 1j3gA15 SER 182 HB3 0.03 -0.00 0.04 -0.04 3.93 3.97 1j3gA15 HIS 183 H 0.11 0.18 -0.16 -0.55 8.41 7.98 1j3gA15 HIS 183 HA 0.00 0.08 0.42 -0.75 4.63 4.38 1j3gA15 HIS 183 HB2 0.00 0.14 -0.15 -0.04 3.26 3.21 1j3gA15 HIS 183 HB3 0.01 -0.07 -0.04 -0.04 3.20 3.05 1j3gA15 HIS 183 HD2 0.01 -0.10 -0.47 -0.04 6.97 6.37 1j3gA15 HIS 183 HE1 -0.00 -0.01 -0.04 -0.04 7.75 7.66 1j3gA15 LYS 184 H -0.06 0.13 0.06 -0.55 8.42 7.99 1j3gA15 LYS 184 HA 0.05 0.01 0.64 -0.75 4.32 4.26 1j3gA15 LYS 184 HB2 -0.00 -0.05 0.10 -0.04 1.87 1.88 1j3gA15 LYS 184 HB3 -0.04 -0.00 0.15 -0.04 1.79 1.85 1j3gA15 LYS 184 HG2 -0.01 0.20 -0.08 -0.04 1.46 1.53 1j3gA15 LYS 184 HG3 0.02 -0.08 0.05 -0.04 1.46 1.41 1j3gA15 LYS 184 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1j3gA15 LYS 184 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 1j3gA15 LYS 184 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1j3gA15 LYS 184 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1j3gA15 GLU 185 H 0.08 0.03 0.15 -0.55 8.60 8.32 1j3gA15 GLU 185 HA 0.12 0.16 0.52 -0.75 4.29 4.33 1j3gA15 GLU 185 HB2 0.08 0.07 0.06 -0.04 2.09 2.26 1j3gA15 GLU 185 HB3 0.15 0.05 0.00 -0.04 1.99 2.15 1j3gA15 GLU 185 HG2 0.05 -0.09 -0.18 -0.04 2.34 2.08 1j3gA15 GLU 185 HG3 0.06 0.08 -0.06 -0.04 2.34 2.39 1j3gA15 MET 186 H 0.04 0.34 -0.01 -0.55 8.47 8.30 1j3gA15 MET 186 HA 0.02 -0.02 0.44 -0.75 4.52 4.21 1j3gA15 MET 186 HB2 0.01 0.10 -0.05 -0.04 2.15 2.16 1j3gA15 MET 186 HB3 0.01 0.05 0.07 -0.04 2.03 2.12 1j3gA15 MET 186 HG2 0.00 -0.06 0.01 -0.04 2.63 2.54 1j3gA15 MET 186 HG3 0.00 -0.03 0.00 -0.04 2.56 2.49 1j3gA15 MET 186 HE3 -0.00 -0.02 -0.04 -0.04 2.10 1.99 1j3gA15 THR 187 H 0.02 0.09 -0.02 -0.55 8.28 7.83 1j3gA15 THR 187 HA 0.02 0.01 0.18 -0.75 4.39 3.85 1j3gA15 THR 187 HB -0.00 0.23 0.05 -0.04 4.32 4.56 1j3gA15 THR 187 HG23 0.01 0.01 0.06 -0.04 1.22 1.25