============================================================================= 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 7.706 -12.545 -10.664 -99.200 -91.000 TRP6 7 1.020 7.944 -10.611 -9.263 -99.200 -91.000 HIS 18 0.900 12.584 -7.565 5.323 -99.200 -91.000 TYR 19 0.840 8.991 -13.315 0.238 -99.200 -91.000 HIS 34 0.900 -1.531 2.853 2.992 -99.200 -91.000 PHE 43 1.000 10.773 7.524 -1.319 -99.200 -91.000 TRP 47 1.040 12.878 9.634 8.754 -99.200 -91.000 TRP6 47 1.020 12.258 8.655 10.848 -99.200 -91.000 PHE 52 1.000 13.078 -2.264 3.268 -99.200 -91.000 HIS 61 0.900 5.416 8.292 13.568 -99.200 -91.000 TYR 63 0.840 2.661 2.482 12.729 -99.200 -91.000 PHE 64 1.000 9.449 5.975 9.267 -99.200 -91.000 HIS 69 0.900 12.918 -2.419 16.308 -99.200 -91.000 HIS 75 0.900 0.836 -8.254 -0.914 -99.200 -91.000 TYR 87 0.840 9.402 -3.301 -3.199 -99.200 -91.000 PHE 90 1.000 -0.001 -11.825 -8.154 -99.200 -91.000 TRP 95 1.040 2.021 -6.650 9.226 -99.200 -91.000 TRP6 95 1.020 3.597 -5.085 10.147 -99.200 -91.000 HIS 96 0.900 0.201 -3.220 2.368 -99.200 -91.000 TYR 102 0.840 -14.900 -0.569 2.010 -99.200 -91.000 PHE 111 1.000 -6.833 -10.723 6.712 -99.200 -91.000 TYR 125 0.840 0.371 11.843 -4.878 -99.200 -91.000 TYR 130 0.840 -5.372 9.945 -10.255 -99.200 -91.000 TYR 144 0.840 -6.871 -14.334 -6.547 -99.200 -91.000 HIS 154 0.900 -3.819 1.236 6.317 -99.200 -91.000 PHE 169 1.000 -6.768 6.409 -5.427 -99.200 -91.000 TRP 171 1.040 -11.599 8.519 -2.338 -99.200 -91.000 TRP6 171 1.020 -11.118 6.169 -2.342 -99.200 -91.000 PHE 174 1.000 -8.832 4.127 -8.513 -99.200 -91.000 HIS 183 0.900 -14.898 -5.801 -16.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3gA6 MET 1 HA 0.03 -0.12 0.15 -0.75 4.52 3.82 1j3gA6 MET 1 HB2 0.03 -0.04 -0.05 -0.04 2.15 2.05 1j3gA6 MET 1 HB3 0.03 0.02 -0.08 -0.04 2.03 1.95 1j3gA6 MET 1 HG2 0.04 0.16 -0.00 -0.04 2.63 2.79 1j3gA6 MET 1 HG3 0.04 -0.11 0.01 -0.04 2.56 2.46 1j3gA6 MET 1 HE3 0.05 -0.01 -0.05 -0.04 2.10 2.05 1j3gA6 LEU 2 H 0.03 0.07 0.11 -0.55 8.37 8.03 1j3gA6 LEU 2 HA 0.00 0.19 0.63 -0.75 4.35 4.42 1j3gA6 LEU 2 HB2 0.02 0.06 -0.17 -0.04 1.64 1.50 1j3gA6 LEU 2 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.52 1j3gA6 LEU 2 HG 0.01 -0.04 0.09 -0.04 1.64 1.66 1j3gA6 LEU 2 HD13 0.00 0.02 0.06 -0.04 0.93 0.97 1j3gA6 LEU 2 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.81 1j3gA6 LEU 3 H 0.01 0.27 0.14 -0.55 8.37 8.24 1j3gA6 LEU 3 HA 0.06 0.16 0.74 -0.75 4.35 4.55 1j3gA6 LEU 3 HB2 -0.04 -0.04 0.09 -0.04 1.64 1.61 1j3gA6 LEU 3 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.49 1j3gA6 LEU 3 HG -0.07 -0.01 -0.28 -0.04 1.64 1.24 1j3gA6 LEU 3 HD13 -0.22 0.01 -0.09 -0.04 0.93 0.59 1j3gA6 LEU 3 HD23 -0.06 0.02 -0.09 -0.04 0.89 0.72 1j3gA6 ASP 4 H 0.12 0.63 0.05 -0.55 8.40 8.65 1j3gA6 ASP 4 HA 0.05 0.13 0.91 -0.75 4.63 4.97 1j3gA6 ASP 4 HB2 0.05 0.01 -0.14 -0.04 2.71 2.58 1j3gA6 ASP 4 HB3 0.08 0.03 -0.04 -0.04 2.70 2.73 1j3gA6 GLU 5 H 0.06 0.20 0.14 -0.55 8.60 8.45 1j3gA6 GLU 5 HA 0.08 0.06 0.29 -0.75 4.29 3.96 1j3gA6 GLU 5 HB2 0.10 0.11 -0.06 -0.04 2.09 2.19 1j3gA6 GLU 5 HB3 0.09 0.04 0.18 -0.04 1.99 2.26 1j3gA6 GLU 5 HG2 0.04 0.02 0.06 -0.04 2.34 2.43 1j3gA6 GLU 5 HG3 0.05 -0.07 -0.06 -0.04 2.34 2.21 1j3gA6 GLY 6 H 0.09 0.04 -0.48 -0.55 8.43 7.53 1j3gA6 GLY 6 HA2 0.04 0.01 0.18 -0.51 4.01 3.74 1j3gA6 GLY 6 HA3 0.11 0.10 0.48 -0.51 4.01 4.18 1j3gA6 TRP 7 H 0.29 0.44 -0.42 -0.55 7.97 7.73 1j3gA6 TRP 7 HA 0.17 0.13 0.73 -0.75 4.62 4.90 1j3gA6 TRP 7 HB2 0.05 0.08 -0.00 -0.04 3.23 3.32 1j3gA6 TRP 7 HB3 0.07 0.05 0.04 -0.04 3.23 3.34 1j3gA6 TRP 7 HD1 0.06 0.09 -0.16 -0.04 7.22 7.17 1j3gA6 TRP 7 HE1 0.06 -0.01 -0.03 -0.04 10.20 10.18 1j3gA6 TRP 7 HE3 0.05 0.01 0.00 -0.04 7.59 7.61 1j3gA6 TRP 7 HZ2 0.06 -0.02 -0.01 -0.04 7.44 7.43 1j3gA6 TRP 7 HZ3 -0.01 0.06 -0.11 -0.04 7.13 7.02 1j3gA6 TRP 7 HH2 0.01 -0.01 -0.17 -0.04 7.19 6.97 1j3gA6 LEU 8 H 0.46 0.13 0.09 -0.55 8.37 8.50 1j3gA6 LEU 8 HA 0.18 0.12 0.67 -0.75 4.35 4.56 1j3gA6 LEU 8 HB2 0.26 -0.01 0.03 -0.04 1.64 1.88 1j3gA6 LEU 8 HB3 0.24 -0.02 -0.06 -0.04 1.64 1.76 1j3gA6 LEU 8 HG 0.14 0.04 0.09 -0.04 1.64 1.86 1j3gA6 LEU 8 HD13 0.24 -0.00 -0.04 -0.04 0.93 1.09 1j3gA6 LEU 8 HD23 0.13 0.01 -0.15 -0.04 0.89 0.84 1j3gA6 ALA 9 H 0.11 0.39 0.23 -0.55 8.40 8.58 1j3gA6 ALA 9 HA 0.09 0.04 0.60 -0.75 4.34 4.32 1j3gA6 ALA 9 HB3 0.06 -0.02 -0.03 -0.04 1.41 1.38 1j3gA6 GLU 10 H 0.06 0.09 0.13 -0.55 8.60 8.33 1j3gA6 GLU 10 HA 0.04 -0.01 0.27 -0.75 4.29 3.83 1j3gA6 GLU 10 HB2 0.05 0.14 0.07 -0.04 2.09 2.31 1j3gA6 GLU 10 HB3 0.03 -0.01 0.17 -0.04 1.99 2.14 1j3gA6 GLU 10 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 1j3gA6 GLU 10 HG3 0.03 -0.00 -0.11 -0.04 2.34 2.22 1j3gA6 ALA 11 H 0.07 0.17 -0.12 -0.55 8.40 7.97 1j3gA6 ALA 11 HA 0.06 0.17 0.78 -0.75 4.34 4.59 1j3gA6 ALA 11 HB3 0.14 0.03 -0.31 -0.04 1.41 1.22 1j3gA6 ARG 12 H 0.02 0.62 0.33 -0.55 8.46 8.88 1j3gA6 ARG 12 HA -0.04 0.04 0.62 -0.75 4.34 4.21 1j3gA6 ARG 12 HB2 -0.03 -0.03 0.10 -0.04 1.90 1.90 1j3gA6 ARG 12 HB3 -0.03 -0.04 0.16 -0.04 1.80 1.85 1j3gA6 ARG 12 HG2 -0.09 0.01 -0.27 -0.04 1.67 1.29 1j3gA6 ARG 12 HG3 -0.07 0.03 -0.00 -0.04 1.67 1.59 1j3gA6 ARG 12 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1j3gA6 ARG 12 HD3 -0.05 -0.06 -0.05 -0.04 3.22 3.02 1j3gA6 ARG 13 H -0.12 0.13 0.25 -0.55 8.46 8.16 1j3gA6 ARG 13 HA 0.04 0.19 0.64 -0.75 4.34 4.45 1j3gA6 ARG 13 HB2 -1.13 0.02 0.04 -0.04 1.90 0.79 1j3gA6 ARG 13 HB3 -0.41 0.04 0.05 -0.04 1.80 1.44 1j3gA6 ARG 13 HG2 -0.28 -0.07 0.23 -0.04 1.67 1.51 1j3gA6 ARG 13 HG3 -0.49 0.01 0.07 -0.04 1.67 1.23 1j3gA6 ARG 13 HD2 -1.00 0.01 0.03 -0.04 3.22 2.22 1j3gA6 ARG 13 HD3 -0.41 0.05 0.07 -0.04 3.22 2.89 1j3gA6 VAL 14 H -0.12 0.76 0.21 -0.55 8.24 8.54 1j3gA6 VAL 14 HA -0.16 0.16 0.78 -0.75 4.13 4.16 1j3gA6 VAL 14 HB -1.13 -0.05 0.03 -0.04 2.12 0.92 1j3gA6 VAL 14 HG13 -0.13 -0.01 -0.02 -0.04 0.97 0.77 1j3gA6 VAL 14 HG23 -0.21 0.01 -0.31 -0.04 0.95 0.39 1j3gA6 PRO 15 HA 0.30 -0.09 0.69 -0.51 4.44 4.82 1j3gA6 PRO 15 HB2 0.29 0.04 -0.01 -0.04 2.28 2.55 1j3gA6 PRO 15 HB3 0.58 0.02 0.09 -0.04 2.02 2.67 1j3gA6 PRO 15 HG2 0.04 0.04 0.02 -0.04 2.03 2.09 1j3gA6 PRO 15 HG3 -0.02 0.03 0.02 -0.04 2.03 2.01 1j3gA6 PRO 15 HD2 -0.09 0.15 0.05 -0.04 3.68 3.75 1j3gA6 PRO 15 HD3 -0.17 0.04 -0.18 -0.04 3.65 3.29 1j3gA6 SER 16 H 0.19 0.18 0.13 -0.55 8.46 8.41 1j3gA6 SER 16 HA 0.00 0.15 0.55 -0.75 4.49 4.44 1j3gA6 SER 16 HB2 0.11 0.11 -0.12 -0.04 3.95 4.01 1j3gA6 SER 16 HB3 0.11 -0.04 0.08 -0.04 3.93 4.04 1j3gA6 PRO 17 HA -1.75 0.12 0.76 -0.51 4.44 3.06 1j3gA6 PRO 17 HB2 -0.08 0.05 0.20 -0.04 2.28 2.40 1j3gA6 PRO 17 HB3 -0.03 0.02 0.13 -0.04 2.02 2.10 1j3gA6 PRO 17 HG2 -0.05 0.06 0.14 -0.04 2.03 2.14 1j3gA6 PRO 17 HG3 0.01 0.02 0.08 -0.04 2.03 2.11 1j3gA6 PRO 17 HD2 -0.04 0.13 0.13 -0.04 3.68 3.87 1j3gA6 PRO 17 HD3 -0.00 0.10 0.03 -0.04 3.65 3.73 1j3gA6 HIS 18 H -0.52 0.70 -0.16 -0.55 8.41 7.89 1j3gA6 HIS 18 HA -0.14 0.13 0.57 -0.75 4.63 4.43 1j3gA6 HIS 18 HB2 -0.12 -0.04 -0.16 -0.04 3.26 2.91 1j3gA6 HIS 18 HB3 -0.11 0.01 0.05 -0.04 3.20 3.11 1j3gA6 HIS 18 HD2 -0.11 -0.02 0.04 -0.04 6.97 6.84 1j3gA6 HIS 18 HE1 -0.50 -0.07 0.12 -0.04 7.75 7.25 1j3gA6 TYR 19 H -0.19 -0.01 -0.06 -0.55 8.29 7.47 1j3gA6 TYR 19 HA 0.07 0.07 0.38 -0.75 4.56 4.33 1j3gA6 TYR 19 HB2 0.04 -0.04 -0.06 -0.04 3.06 2.96 1j3gA6 TYR 19 HB3 0.04 0.23 0.10 -0.04 2.98 3.31 1j3gA6 TYR 19 HD2 0.06 0.01 0.05 -0.04 7.15 7.24 1j3gA6 TYR 19 HE2 0.09 -0.11 0.08 -0.04 6.85 6.88 1j3gA6 ASP 20 H 0.18 0.53 0.16 -0.55 8.40 8.71 1j3gA6 ASP 20 HA 0.02 0.15 0.66 -0.75 4.63 4.71 1j3gA6 ASP 20 HB2 0.14 0.10 -0.23 -0.04 2.71 2.68 1j3gA6 ASP 20 HB3 0.04 -0.16 -0.15 -0.04 2.70 2.39 1j3gA6 CYS 21 H 0.00 0.27 -0.05 -0.55 8.50 8.17 1j3gA6 CYS 21 HA 0.04 0.03 0.38 -0.75 4.58 4.27 1j3gA6 CYS 21 HB2 -0.00 -0.01 0.03 -0.04 2.97 2.94 1j3gA6 CYS 21 HB3 0.01 -0.01 -0.04 -0.04 2.97 2.88 1j3gA6 ARG 22 H 0.06 0.24 0.11 -0.55 8.46 8.32 1j3gA6 ARG 22 HA 0.01 0.24 0.85 -0.75 4.34 4.69 1j3gA6 ARG 22 HB2 0.18 -0.03 -0.03 -0.04 1.90 1.98 1j3gA6 ARG 22 HB3 0.12 0.04 -0.02 -0.04 1.80 1.90 1j3gA6 ARG 22 HG2 0.16 -0.02 -0.23 -0.04 1.67 1.54 1j3gA6 ARG 22 HG3 0.30 -0.04 -0.14 -0.04 1.67 1.75 1j3gA6 ARG 22 HD2 -0.07 0.18 -0.33 -0.04 3.22 2.96 1j3gA6 ARG 22 HD3 -0.05 0.02 -0.22 -0.04 3.22 2.93 1j3gA6 PRO 23 HA -0.01 0.12 0.38 -0.51 4.44 4.43 1j3gA6 PRO 23 HB2 -0.00 0.01 0.19 -0.04 2.28 2.44 1j3gA6 PRO 23 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 1j3gA6 PRO 23 HG2 0.02 0.02 0.08 -0.04 2.03 2.10 1j3gA6 PRO 23 HG3 -0.00 0.04 0.07 -0.04 2.03 2.10 1j3gA6 PRO 23 HD2 0.02 0.10 0.14 -0.04 3.68 3.89 1j3gA6 PRO 23 HD3 -0.00 0.18 0.10 -0.04 3.65 3.89 1j3gA6 ASP 24 H -0.02 0.77 0.20 -0.55 8.40 8.81 1j3gA6 ASP 24 HA -0.10 0.11 0.61 -0.75 4.63 4.49 1j3gA6 ASP 24 HB2 -0.11 0.01 -0.12 -0.04 2.71 2.46 1j3gA6 ASP 24 HB3 -0.43 -0.03 -0.00 -0.04 2.70 2.20 1j3gA6 ASP 25 H -0.27 0.19 0.01 -0.55 8.40 7.77 1j3gA6 ASP 25 HA -0.23 0.13 0.65 -0.75 4.63 4.43 1j3gA6 ASP 25 HB2 -0.10 -0.05 0.03 -0.04 2.71 2.55 1j3gA6 ASP 25 HB3 -0.09 0.01 0.01 -0.04 2.70 2.58 1j3gA6 GLU 26 H -0.33 0.37 0.13 -0.55 8.60 8.23 1j3gA6 GLU 26 HA -0.11 0.13 0.63 -0.75 4.29 4.19 1j3gA6 GLU 26 HB2 -0.19 0.03 -0.04 -0.04 2.09 1.85 1j3gA6 GLU 26 HB3 -0.50 -0.04 -0.06 -0.04 1.99 1.35 1j3gA6 GLU 26 HG2 0.24 -0.03 -0.06 -0.04 2.34 2.44 1j3gA6 GLU 26 HG3 0.14 0.25 -0.15 -0.04 2.34 2.54 1j3gA6 ASN 27 H -0.01 0.10 0.08 -0.55 8.53 8.16 1j3gA6 ASN 27 HA -0.07 0.11 0.47 -0.75 4.76 4.51 1j3gA6 ASN 27 HB2 0.00 0.00 0.07 -0.04 2.88 2.91 1j3gA6 ASN 27 HB3 0.02 -0.03 0.09 -0.04 2.79 2.82 1j3gA6 ASN 27 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 1j3gA6 ASN 27 HD22 -0.00 0.04 -0.16 -0.04 7.74 7.58 1j3gA6 PRO 28 HA 0.06 0.12 0.66 -0.51 4.44 4.77 1j3gA6 PRO 28 HB2 -0.08 -0.22 0.12 -0.04 2.28 2.06 1j3gA6 PRO 28 HB3 0.02 0.24 0.12 -0.04 2.02 2.35 1j3gA6 PRO 28 HG2 -0.42 0.04 0.18 -0.04 2.03 1.79 1j3gA6 PRO 28 HG3 -0.14 0.03 0.10 -0.04 2.03 1.99 1j3gA6 PRO 28 HD2 -0.29 0.06 0.20 -0.04 3.68 3.61 1j3gA6 PRO 28 HD3 -0.11 0.26 0.30 -0.04 3.65 4.06 1j3gA6 SER 29 H 0.05 0.23 -0.21 -0.55 8.46 7.97 1j3gA6 SER 29 HA 0.07 0.09 0.30 -0.75 4.49 4.20 1j3gA6 SER 29 HB2 0.11 0.23 -0.14 -0.04 3.95 4.11 1j3gA6 SER 29 HB3 0.09 -0.03 -0.15 -0.04 3.93 3.79 1j3gA6 LEU 30 H 0.04 0.26 -0.08 -0.55 8.37 8.04 1j3gA6 LEU 30 HA 0.02 0.16 0.33 -0.75 4.35 4.11 1j3gA6 LEU 30 HB2 0.02 0.17 -0.05 -0.04 1.64 1.74 1j3gA6 LEU 30 HB3 0.01 -0.12 -0.11 -0.04 1.64 1.38 1j3gA6 LEU 30 HG -0.10 0.08 -0.16 -0.04 1.64 1.42 1j3gA6 LEU 30 HD13 -0.05 0.00 -0.15 -0.04 0.93 0.69 1j3gA6 LEU 30 HD23 -0.08 -0.03 -0.37 -0.04 0.89 0.37 1j3gA6 LEU 31 H -0.00 0.57 0.22 -0.55 8.37 8.61 1j3gA6 LEU 31 HA 0.02 0.00 0.77 -0.75 4.35 4.40 1j3gA6 LEU 31 HB2 0.08 0.01 0.07 -0.04 1.64 1.76 1j3gA6 LEU 31 HB3 0.06 0.10 0.28 -0.04 1.64 2.05 1j3gA6 LEU 31 HG -0.05 -0.03 -0.34 -0.04 1.64 1.18 1j3gA6 LEU 31 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 1j3gA6 LEU 31 HD23 0.19 0.00 -0.08 -0.04 0.89 0.96 1j3gA6 VAL 32 H 0.01 0.20 0.26 -0.55 8.24 8.15 1j3gA6 VAL 32 HA -0.12 0.21 0.76 -0.75 4.13 4.22 1j3gA6 VAL 32 HB 0.14 0.15 0.23 -0.04 2.12 2.61 1j3gA6 VAL 32 HG13 -0.32 0.00 -0.12 -0.04 0.97 0.49 1j3gA6 VAL 32 HG23 0.00 -0.01 -0.14 -0.04 0.95 0.76 1j3gA6 VAL 33 H -0.17 0.86 0.43 -0.55 8.24 8.81 1j3gA6 VAL 33 HA -0.41 0.06 0.84 -0.75 4.13 3.87 1j3gA6 VAL 33 HB -0.28 0.05 0.10 -0.04 2.12 1.95 1j3gA6 VAL 33 HG13 -1.49 -0.03 -0.14 -0.04 0.97 -0.74 1j3gA6 VAL 33 HG23 -0.71 0.02 -0.19 -0.04 0.95 0.03 1j3gA6 HIS 34 H -0.19 0.23 0.09 -0.55 8.41 7.99 1j3gA6 HIS 34 HA -0.20 -0.03 0.22 -0.75 4.63 3.87 1j3gA6 HIS 34 HB2 -0.16 0.03 -0.05 -0.04 3.26 3.03 1j3gA6 HIS 34 HB3 -0.31 0.09 0.13 -0.04 3.20 3.06 1j3gA6 HIS 34 HD2 -0.04 -0.00 -0.09 -0.04 6.97 6.80 1j3gA6 HIS 34 HE1 0.02 0.09 0.02 -0.04 7.75 7.84 1j3gA6 ASN 35 H -0.07 0.17 0.02 -0.55 8.53 8.10 1j3gA6 ASN 35 HA -0.08 0.17 0.51 -0.75 4.76 4.60 1j3gA6 ASN 35 HB2 0.04 0.04 0.04 -0.04 2.88 2.95 1j3gA6 ASN 35 HB3 0.01 0.12 0.16 -0.04 2.79 3.03 1j3gA6 ASN 35 HD21 0.06 0.14 0.01 -0.04 7.03 7.20 1j3gA6 ASN 35 HD22 0.04 -0.22 -0.15 -0.04 7.74 7.38 1j3gA6 ILE 36 H -0.15 0.56 0.45 -0.55 8.25 8.56 1j3gA6 ILE 36 HA -0.13 0.12 0.62 -0.75 4.18 4.03 1j3gA6 ILE 36 HB -0.41 0.12 0.00 -0.04 1.89 1.56 1j3gA6 ILE 36 HG12 -0.26 -0.01 -0.48 -0.04 1.49 0.70 1j3gA6 ILE 36 HG13 -0.18 0.02 -0.10 -0.04 1.21 0.91 1j3gA6 ILE 36 HG23 -0.13 0.01 -0.18 -0.04 0.93 0.59 1j3gA6 ILE 36 HD13 -0.08 0.01 0.05 -0.04 0.88 0.82 1j3gA6 SER 37 H -0.15 0.45 0.10 -0.55 8.46 8.31 1j3gA6 SER 37 HA 0.12 0.03 0.47 -0.75 4.49 4.36 1j3gA6 SER 37 HB2 -0.07 0.27 0.18 -0.04 3.95 4.28 1j3gA6 SER 37 HB3 -0.25 -0.06 0.11 -0.04 3.93 3.70 1j3gA6 LEU 38 H 0.05 0.17 0.06 -0.55 8.37 8.09 1j3gA6 LEU 38 HA -0.01 0.12 0.56 -0.75 4.35 4.27 1j3gA6 LEU 38 HB2 -0.07 -0.03 -0.22 -0.04 1.64 1.28 1j3gA6 LEU 38 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 1j3gA6 LEU 38 HG 0.00 0.00 -0.06 -0.04 1.64 1.54 1j3gA6 LEU 38 HD13 0.23 0.01 -0.18 -0.04 0.93 0.95 1j3gA6 LEU 38 HD23 -0.04 -0.00 0.06 -0.04 0.89 0.86 1j3gA6 PRO 39 HA -0.64 0.26 0.61 -0.51 4.44 4.16 1j3gA6 PRO 39 HB2 -0.43 0.02 -0.03 -0.04 2.28 1.80 1j3gA6 PRO 39 HB3 -0.33 0.09 0.03 -0.04 2.02 1.76 1j3gA6 PRO 39 HG2 -0.17 -0.05 -0.01 -0.04 2.03 1.76 1j3gA6 PRO 39 HG3 -0.65 0.07 -0.02 -0.04 2.03 1.39 1j3gA6 PRO 39 HD2 -0.03 -0.12 0.18 -0.04 3.68 3.67 1j3gA6 PRO 39 HD3 -0.11 0.18 0.08 -0.04 3.65 3.75 1j3gA6 PRO 40 HA 0.01 0.05 0.12 -0.51 4.44 4.11 1j3gA6 PRO 40 HB2 -0.09 0.05 0.01 -0.04 2.28 2.22 1j3gA6 PRO 40 HB3 -0.18 -0.03 -0.15 -0.04 2.02 1.63 1j3gA6 PRO 40 HG2 -0.26 0.07 -0.08 -0.04 2.03 1.72 1j3gA6 PRO 40 HG3 -0.49 0.07 -0.00 -0.04 2.03 1.57 1j3gA6 PRO 40 HD2 -1.15 0.12 0.12 -0.04 3.68 2.73 1j3gA6 PRO 40 HD3 -1.88 0.23 0.13 -0.04 3.65 2.09 1j3gA6 GLY 41 H 0.06 0.08 -0.54 -0.55 8.43 7.48 1j3gA6 GLY 41 HA2 0.06 0.06 0.29 -0.51 4.01 3.90 1j3gA6 GLY 41 HA3 0.07 -0.02 0.20 -0.51 4.01 3.76 1j3gA6 GLU 42 H -0.14 0.16 -0.18 -0.55 8.60 7.89 1j3gA6 GLU 42 HA -0.06 0.17 0.57 -0.75 4.29 4.22 1j3gA6 GLU 42 HB2 -0.24 -0.09 0.02 -0.04 2.09 1.75 1j3gA6 GLU 42 HB3 -0.15 -0.02 -0.04 -0.04 1.99 1.74 1j3gA6 GLU 42 HG2 -0.07 0.23 0.03 -0.04 2.34 2.50 1j3gA6 GLU 42 HG3 -0.09 -0.08 -0.36 -0.04 2.34 1.77 1j3gA6 PHE 43 H 0.04 0.44 0.13 -0.55 8.34 8.40 1j3gA6 PHE 43 HA -0.01 0.01 0.38 -0.75 4.62 4.25 1j3gA6 PHE 43 HB2 -0.01 0.05 -0.22 -0.04 3.15 2.93 1j3gA6 PHE 43 HB3 0.02 -0.21 0.03 -0.04 3.06 2.85 1j3gA6 PHE 43 HD2 -0.02 -0.03 -0.04 -0.04 7.28 7.15 1j3gA6 PHE 43 HE2 -0.03 -0.06 0.01 -0.04 7.38 7.26 1j3gA6 PHE 43 HZ -0.04 0.05 0.07 -0.04 7.32 7.37 1j3gA6 GLY 44 H 0.24 0.09 0.15 -0.55 8.43 8.37 1j3gA6 GLY 44 HA2 0.07 0.24 0.76 -0.51 4.01 4.57 1j3gA6 GLY 44 HA3 0.08 0.04 0.28 -0.51 4.01 3.90 1j3gA6 GLY 45 H 0.13 -0.00 0.06 -0.55 8.43 8.08 1j3gA6 GLY 45 HA2 0.07 0.17 0.56 -0.51 4.01 4.30 1j3gA6 GLY 45 HA3 0.05 -0.00 0.33 -0.51 4.01 3.88 1j3gA6 PRO 46 HA 0.02 0.11 0.18 -0.51 4.44 4.23 1j3gA6 PRO 46 HB2 -0.09 0.04 0.00 -0.04 2.28 2.18 1j3gA6 PRO 46 HB3 -0.03 0.10 0.09 -0.04 2.02 2.14 1j3gA6 PRO 46 HG2 -0.13 -0.01 0.08 -0.04 2.03 1.94 1j3gA6 PRO 46 HG3 -0.06 0.09 0.09 -0.04 2.03 2.12 1j3gA6 PRO 46 HD2 0.04 0.04 0.26 -0.04 3.68 3.97 1j3gA6 PRO 46 HD3 0.01 0.33 0.31 -0.04 3.65 4.27 1j3gA6 TRP 47 H 0.19 0.12 -0.30 -0.55 7.97 7.42 1j3gA6 TRP 47 HA -0.18 0.05 0.29 -0.75 4.62 4.03 1j3gA6 TRP 47 HB2 -0.03 -0.04 -0.00 -0.04 3.23 3.12 1j3gA6 TRP 47 HB3 -0.05 0.10 -0.15 -0.04 3.23 3.08 1j3gA6 TRP 47 HD1 -0.02 -0.02 0.01 -0.04 7.22 7.15 1j3gA6 TRP 47 HE1 -0.02 0.02 0.03 -0.04 10.20 10.19 1j3gA6 TRP 47 HE3 -1.11 0.03 -0.01 -0.04 7.59 6.47 1j3gA6 TRP 47 HZ2 -0.06 -0.03 0.12 -0.04 7.44 7.43 1j3gA6 TRP 47 HZ3 -0.73 0.08 0.01 -0.04 7.13 6.44 1j3gA6 TRP 47 HH2 -0.20 -0.20 0.24 -0.04 7.19 6.99 1j3gA6 ILE 48 H 0.15 0.26 -0.30 -0.55 8.25 7.80 1j3gA6 ILE 48 HA 0.18 0.17 0.41 -0.75 4.18 4.19 1j3gA6 ILE 48 HB 0.00 0.05 -0.03 -0.04 1.89 1.87 1j3gA6 ILE 48 HG12 -0.15 -0.11 -0.08 -0.04 1.49 1.11 1j3gA6 ILE 48 HG13 -0.48 -0.02 -0.17 -0.04 1.21 0.50 1j3gA6 ILE 48 HG23 0.01 0.09 -0.48 -0.04 0.93 0.51 1j3gA6 ILE 48 HD13 0.02 0.05 -0.24 -0.04 0.88 0.66 1j3gA6 ASP 49 H 0.06 0.17 -0.19 -0.55 8.40 7.89 1j3gA6 ASP 49 HA 0.04 0.11 0.53 -0.75 4.63 4.55 1j3gA6 ASP 49 HB2 0.02 0.02 0.04 -0.04 2.71 2.76 1j3gA6 ASP 49 HB3 0.03 0.04 0.04 -0.04 2.70 2.77 1j3gA6 ALA 50 H 0.05 0.58 -0.21 -0.55 8.40 8.28 1j3gA6 ALA 50 HA 0.02 -0.04 0.24 -0.75 4.34 3.80 1j3gA6 ALA 50 HB3 -0.07 0.02 -0.11 -0.04 1.41 1.21 1j3gA6 LEU 51 H 0.15 0.39 -0.38 -0.55 8.37 7.98 1j3gA6 LEU 51 HA 0.08 0.01 0.47 -0.75 4.35 4.16 1j3gA6 LEU 51 HB2 0.26 -0.01 0.15 -0.04 1.64 1.99 1j3gA6 LEU 51 HB3 0.40 0.18 0.18 -0.04 1.64 2.37 1j3gA6 LEU 51 HG 0.32 -0.03 0.00 -0.04 1.64 1.89 1j3gA6 LEU 51 HD13 0.09 0.01 -0.16 -0.04 0.93 0.83 1j3gA6 LEU 51 HD23 0.21 -0.03 0.02 -0.04 0.89 1.04 1j3gA6 PHE 52 H 0.42 0.28 -0.11 -0.55 8.34 8.38 1j3gA6 PHE 52 HA 0.07 0.11 0.41 -0.75 4.62 4.45 1j3gA6 PHE 52 HB2 0.03 -0.00 0.19 -0.04 3.15 3.32 1j3gA6 PHE 52 HB3 -0.00 -0.01 -0.04 -0.04 3.06 2.96 1j3gA6 PHE 52 HD2 -0.02 0.02 0.02 -0.04 7.28 7.26 1j3gA6 PHE 52 HE2 -0.06 0.01 -0.08 -0.04 7.38 7.20 1j3gA6 PHE 52 HZ -0.13 -0.07 -0.07 -0.04 7.32 7.01 1j3gA6 THR 53 H 0.16 0.62 0.04 -0.55 8.28 8.56 1j3gA6 THR 53 HA 0.08 0.06 0.55 -0.75 4.39 4.32 1j3gA6 THR 53 HB 0.08 0.02 0.07 -0.04 4.32 4.44 1j3gA6 THR 53 HG23 0.03 -0.03 -0.06 -0.04 1.22 1.12 1j3gA6 GLY 54 H 0.05 0.31 -0.31 -0.55 8.43 7.94 1j3gA6 GLY 54 HA2 0.01 0.16 0.26 -0.51 4.01 3.93 1j3gA6 GLY 54 HA3 0.03 0.13 0.70 -0.51 4.01 4.36 1j3gA6 THR 55 H 0.01 0.08 0.03 -0.55 8.28 7.85 1j3gA6 THR 55 HA -0.01 0.15 0.44 -0.75 4.39 4.22 1j3gA6 THR 55 HB -0.05 -0.04 0.10 -0.04 4.32 4.28 1j3gA6 THR 55 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1j3gA6 ILE 56 H -0.02 0.30 -0.47 -0.55 8.25 7.52 1j3gA6 ILE 56 HA -0.18 -0.13 0.29 -0.75 4.18 3.41 1j3gA6 ILE 56 HB -0.02 -0.05 -0.39 -0.04 1.89 1.38 1j3gA6 ILE 56 HG12 0.02 -0.02 -0.43 -0.04 1.49 1.01 1j3gA6 ILE 56 HG13 -0.05 -0.11 -0.08 -0.04 1.21 0.93 1j3gA6 ILE 56 HG23 -0.01 0.04 -0.04 -0.04 0.93 0.87 1j3gA6 ILE 56 HD13 -0.24 0.01 -0.23 -0.04 0.88 0.37 1j3gA6 ASP 57 H -0.37 0.02 0.18 -0.55 8.40 7.68 1j3gA6 ASP 57 HA -0.08 0.23 0.53 -0.75 4.63 4.56 1j3gA6 ASP 57 HB2 -0.20 0.11 0.05 -0.04 2.71 2.63 1j3gA6 ASP 57 HB3 -0.41 -0.12 0.13 -0.04 2.70 2.25 1j3gA6 PRO 58 HA 0.15 0.06 0.57 -0.51 4.44 4.71 1j3gA6 PRO 58 HB2 0.10 -0.01 0.04 -0.04 2.28 2.37 1j3gA6 PRO 58 HB3 0.11 0.04 0.08 -0.04 2.02 2.21 1j3gA6 PRO 58 HG2 0.03 0.01 0.09 -0.04 2.03 2.13 1j3gA6 PRO 58 HG3 0.05 0.07 0.06 -0.04 2.03 2.17 1j3gA6 PRO 58 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1j3gA6 PRO 58 HD3 0.05 0.26 0.13 -0.04 3.65 4.04 1j3gA6 ASN 59 H 0.18 0.49 -0.02 -0.55 8.53 8.63 1j3gA6 ASN 59 HA 0.06 0.19 0.48 -0.75 4.76 4.74 1j3gA6 ASN 59 HB2 -0.22 0.02 -0.08 -0.04 2.88 2.56 1j3gA6 ASN 59 HB3 0.07 -0.12 0.15 -0.04 2.79 2.85 1j3gA6 ASN 59 HD21 -0.11 0.00 -0.09 -0.04 7.03 6.79 1j3gA6 ASN 59 HD22 -0.05 0.00 -0.04 -0.04 7.74 7.61 1j3gA6 ALA 60 H 0.73 0.08 0.16 -0.55 8.40 8.82 1j3gA6 ALA 60 HA 0.21 0.07 0.40 -0.75 4.34 4.26 1j3gA6 ALA 60 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.39 1j3gA6 HIS 61 H 0.03 0.19 -0.11 -0.55 8.41 7.98 1j3gA6 HIS 61 HA 0.12 0.21 0.17 -0.75 4.63 4.38 1j3gA6 HIS 61 HB2 0.11 -0.03 0.12 -0.04 3.26 3.43 1j3gA6 HIS 61 HB3 0.09 0.23 0.18 -0.04 3.20 3.66 1j3gA6 HIS 61 HD2 0.04 0.14 -0.23 -0.04 6.97 6.87 1j3gA6 HIS 61 HE1 0.11 0.07 -0.05 -0.04 7.75 7.83 1j3gA6 PRO 62 HA 0.19 0.13 0.40 -0.51 4.44 4.65 1j3gA6 PRO 62 HB2 0.17 0.07 -0.06 -0.04 2.28 2.42 1j3gA6 PRO 62 HB3 0.14 0.09 0.06 -0.04 2.02 2.27 1j3gA6 PRO 62 HG2 0.16 -0.01 0.11 -0.04 2.03 2.25 1j3gA6 PRO 62 HG3 0.11 0.10 0.06 -0.04 2.03 2.26 1j3gA6 PRO 62 HD2 0.21 0.13 0.21 -0.04 3.68 4.19 1j3gA6 PRO 62 HD3 0.16 0.22 0.06 -0.04 3.65 4.04 1j3gA6 TYR 63 H 0.49 0.15 -0.07 -0.55 8.29 8.32 1j3gA6 TYR 63 HA 0.17 0.10 0.33 -0.75 4.56 4.40 1j3gA6 TYR 63 HB2 0.05 0.03 0.09 -0.04 3.06 3.19 1j3gA6 TYR 63 HB3 0.16 -0.04 0.04 -0.04 2.98 3.10 1j3gA6 TYR 63 HD2 0.04 -0.02 -0.02 -0.04 7.15 7.10 1j3gA6 TYR 63 HE2 -0.01 0.02 -0.05 -0.04 6.85 6.77 1j3gA6 PHE 64 H 0.46 0.05 -0.33 -0.55 8.34 7.97 1j3gA6 PHE 64 HA -0.19 0.09 0.27 -0.75 4.62 4.03 1j3gA6 PHE 64 HB2 -0.46 -0.05 0.05 -0.04 3.15 2.65 1j3gA6 PHE 64 HB3 -0.19 -0.00 0.07 -0.04 3.06 2.90 1j3gA6 PHE 64 HD2 -0.73 -0.01 0.02 -0.04 7.28 6.51 1j3gA6 PHE 64 HE2 -0.92 0.01 -0.03 -0.04 7.38 6.41 1j3gA6 PHE 64 HZ -0.32 -0.06 -0.14 -0.04 7.32 6.76 1j3gA6 ALA 65 H 0.21 0.11 -0.16 -0.55 8.40 8.02 1j3gA6 ALA 65 HA 0.08 0.07 0.30 -0.75 4.34 4.04 1j3gA6 ALA 65 HB3 0.15 0.03 -0.17 -0.04 1.41 1.38 1j3gA6 GLY 66 H 0.18 0.49 -0.20 -0.55 8.43 8.35 1j3gA6 GLY 66 HA2 0.24 0.00 0.38 -0.51 4.01 4.13 1j3gA6 GLY 66 HA3 0.18 -0.03 0.25 -0.51 4.01 3.90 1j3gA6 ILE 67 H -0.00 0.55 -0.06 -0.55 8.25 8.19 1j3gA6 ILE 67 HA 0.17 -0.00 0.32 -0.75 4.18 3.91 1j3gA6 ILE 67 HB 0.29 0.04 -0.00 -0.04 1.89 2.18 1j3gA6 ILE 67 HG12 -0.20 0.15 0.13 -0.04 1.49 1.53 1j3gA6 ILE 67 HG13 0.02 0.08 0.01 -0.04 1.21 1.28 1j3gA6 ILE 67 HG23 -0.09 -0.02 -0.00 -0.04 0.93 0.78 1j3gA6 ILE 67 HD13 -0.23 -0.04 -0.05 -0.04 0.88 0.52 1j3gA6 ALA 68 H -0.05 0.21 -0.33 -0.55 8.40 7.68 1j3gA6 ALA 68 HA -0.06 0.01 0.24 -0.75 4.34 3.77 1j3gA6 ALA 68 HB3 -0.28 0.03 0.08 -0.04 1.41 1.20 1j3gA6 HIS 69 H -0.59 0.26 -0.31 -0.55 8.41 7.23 1j3gA6 HIS 69 HA -0.02 0.04 0.58 -0.75 4.63 4.47 1j3gA6 HIS 69 HB2 -0.01 0.02 0.05 -0.04 3.26 3.28 1j3gA6 HIS 69 HB3 -0.02 -0.09 0.08 -0.04 3.20 3.13 1j3gA6 HIS 69 HD2 0.03 0.16 0.14 -0.04 6.97 7.25 1j3gA6 HIS 69 HE1 0.01 0.04 0.00 -0.04 7.75 7.75 1j3gA6 LEU 70 H -0.06 0.61 -0.12 -0.55 8.37 8.25 1j3gA6 LEU 70 HA -0.16 -0.03 0.72 -0.75 4.35 4.13 1j3gA6 LEU 70 HB2 -0.22 0.12 0.13 -0.04 1.64 1.63 1j3gA6 LEU 70 HB3 -0.53 -0.03 0.08 -0.04 1.64 1.12 1j3gA6 LEU 70 HG -0.16 -0.03 0.02 -0.04 1.64 1.43 1j3gA6 LEU 70 HD13 0.01 -0.04 0.02 -0.04 0.93 0.88 1j3gA6 LEU 70 HD23 -0.43 -0.03 0.01 -0.04 0.89 0.40 1j3gA6 ARG 71 H -0.22 -0.01 0.10 -0.55 8.46 7.78 1j3gA6 ARG 71 HA -0.27 0.13 0.53 -0.75 4.34 3.98 1j3gA6 ARG 71 HB2 -0.56 0.13 0.11 -0.04 1.90 1.54 1j3gA6 ARG 71 HB3 -0.36 -0.05 0.11 -0.04 1.80 1.46 1j3gA6 ARG 71 HG2 -0.12 -0.13 -0.23 -0.04 1.67 1.15 1j3gA6 ARG 71 HG3 -0.09 0.23 -0.33 -0.04 1.67 1.44 1j3gA6 ARG 71 HD2 -0.18 -0.08 0.07 -0.04 3.22 2.98 1j3gA6 ARG 71 HD3 -0.14 -0.13 -0.02 -0.04 3.22 2.89 1j3gA6 VAL 72 H 0.05 0.21 0.22 -0.55 8.24 8.17 1j3gA6 VAL 72 HA 0.44 0.17 0.79 -0.75 4.13 4.77 1j3gA6 VAL 72 HB 0.15 -0.10 -0.00 -0.04 2.12 2.13 1j3gA6 VAL 72 HG13 0.22 0.04 -0.17 -0.04 0.97 1.02 1j3gA6 VAL 72 HG23 -0.05 0.00 -0.08 -0.04 0.95 0.78 1j3gA6 SER 73 H 0.20 0.42 0.14 -0.55 8.46 8.68 1j3gA6 SER 73 HA 0.11 0.03 0.49 -0.75 4.49 4.37 1j3gA6 SER 73 HB2 0.18 -0.15 -0.02 -0.04 3.95 3.91 1j3gA6 SER 73 HB3 0.09 0.09 0.02 -0.04 3.93 4.09 1j3gA6 ALA 74 H -0.03 0.16 0.06 -0.55 8.40 8.04 1j3gA6 ALA 74 HA -0.24 0.14 0.66 -0.75 4.34 4.13 1j3gA6 ALA 74 HB3 -0.21 -0.02 -0.08 -0.04 1.41 1.06 1j3gA6 HIS 75 H -0.14 0.02 -0.13 -0.55 8.41 7.61 1j3gA6 HIS 75 HA -0.05 0.52 0.90 -0.75 4.63 5.24 1j3gA6 HIS 75 HB2 -0.19 -0.13 0.01 -0.04 3.26 2.92 1j3gA6 HIS 75 HB3 -0.13 0.12 0.06 -0.04 3.20 3.21 1j3gA6 HIS 75 HD2 -0.18 0.36 0.05 -0.04 6.97 7.16 1j3gA6 HIS 75 HE1 0.06 -0.01 -0.31 -0.04 7.75 7.44 1j3gA6 CYS 76 H 0.03 0.14 0.13 -0.55 8.50 8.25 1j3gA6 CYS 76 HA 0.11 0.33 1.10 -0.75 4.58 5.36 1j3gA6 CYS 76 HB2 0.03 -0.15 0.25 -0.04 2.97 3.06 1j3gA6 CYS 76 HB3 0.06 0.02 0.02 -0.04 2.97 3.02 1j3gA6 LEU 77 H 0.15 0.76 0.26 -0.55 8.37 9.00 1j3gA6 LEU 77 HA 0.02 0.31 0.97 -0.75 4.35 4.89 1j3gA6 LEU 77 HB2 0.02 -0.04 -0.08 -0.04 1.64 1.50 1j3gA6 LEU 77 HB3 0.20 -0.01 0.08 -0.04 1.64 1.87 1j3gA6 LEU 77 HG 0.02 0.08 -0.21 -0.04 1.64 1.49 1j3gA6 LEU 77 HD13 -0.03 -0.01 -0.11 -0.04 0.93 0.74 1j3gA6 LEU 77 HD23 0.06 -0.03 -0.17 -0.04 0.89 0.71 1j3gA6 ILE 78 H 0.01 0.58 0.37 -0.55 8.25 8.66 1j3gA6 ILE 78 HA 0.03 0.16 1.01 -0.75 4.18 4.62 1j3gA6 ILE 78 HB 0.01 -0.07 0.26 -0.04 1.89 2.04 1j3gA6 ILE 78 HG12 0.04 0.00 0.00 -0.04 1.49 1.50 1j3gA6 ILE 78 HG13 0.03 0.02 -0.03 -0.04 1.21 1.18 1j3gA6 ILE 78 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 1j3gA6 ILE 78 HD13 0.06 0.00 -0.03 -0.04 0.88 0.87 1j3gA6 ARG 79 H 0.00 0.47 0.25 -0.55 8.46 8.63 1j3gA6 ARG 79 HA -0.04 0.04 0.41 -0.75 4.34 4.01 1j3gA6 ARG 79 HB2 -0.04 0.08 0.04 -0.04 1.90 1.94 1j3gA6 ARG 79 HB3 -0.03 -0.11 0.03 -0.04 1.80 1.65 1j3gA6 ARG 79 HG2 -0.08 0.08 -0.08 -0.04 1.67 1.54 1j3gA6 ARG 79 HG3 -0.10 -0.19 -0.06 -0.04 1.67 1.28 1j3gA6 ARG 79 HD2 -0.14 0.02 -0.02 -0.04 3.22 3.04 1j3gA6 ARG 79 HD3 -0.16 0.04 -0.04 -0.04 3.22 3.01 1j3gA6 ARG 80 H -0.02 0.13 0.10 -0.55 8.46 8.12 1j3gA6 ARG 80 HA 0.12 0.17 0.50 -0.75 4.34 4.37 1j3gA6 ARG 80 HB2 -0.18 0.06 0.04 -0.04 1.90 1.78 1j3gA6 ARG 80 HB3 -0.01 0.08 -0.04 -0.04 1.80 1.79 1j3gA6 ARG 80 HG2 -0.09 -0.08 -0.08 -0.04 1.67 1.38 1j3gA6 ARG 80 HG3 -0.09 -0.13 -0.05 -0.04 1.67 1.35 1j3gA6 ARG 80 HD2 -0.10 0.15 -0.59 -0.04 3.22 2.63 1j3gA6 ARG 80 HD3 -0.19 -0.04 -0.32 -0.04 3.22 2.63 1j3gA6 ASP 81 H -0.05 -0.04 -0.60 -0.55 8.40 7.17 1j3gA6 ASP 81 HA -0.04 0.18 0.63 -0.75 4.63 4.65 1j3gA6 ASP 81 HB2 -0.06 -0.03 -0.02 -0.04 2.71 2.56 1j3gA6 ASP 81 HB3 -0.05 -0.01 0.02 -0.04 2.70 2.61 1j3gA6 GLY 82 H -0.01 0.38 -0.54 -0.55 8.43 7.71 1j3gA6 GLY 82 HA2 -0.01 0.04 0.24 -0.51 4.01 3.76 1j3gA6 GLY 82 HA3 -0.02 -0.05 0.23 -0.51 4.01 3.67 1j3gA6 GLU 83 H -0.01 0.24 0.02 -0.55 8.60 8.30 1j3gA6 GLU 83 HA 0.00 0.22 0.80 -0.75 4.29 4.55 1j3gA6 GLU 83 HB2 -0.02 -0.10 -0.08 -0.04 2.09 1.85 1j3gA6 GLU 83 HB3 -0.01 0.02 0.03 -0.04 1.99 1.99 1j3gA6 GLU 83 HG2 -0.02 0.18 -0.32 -0.04 2.34 2.14 1j3gA6 GLU 83 HG3 -0.04 -0.11 -0.23 -0.04 2.34 1.92 1j3gA6 ILE 84 H 0.02 0.23 0.14 -0.55 8.25 8.09 1j3gA6 ILE 84 HA 0.04 0.12 0.94 -0.75 4.18 4.53 1j3gA6 ILE 84 HB 0.05 0.16 0.26 -0.04 1.89 2.31 1j3gA6 ILE 84 HG12 0.05 -0.01 -0.10 -0.04 1.49 1.40 1j3gA6 ILE 84 HG13 0.04 -0.11 -0.37 -0.04 1.21 0.73 1j3gA6 ILE 84 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.77 1j3gA6 ILE 84 HD13 0.06 0.02 -0.08 -0.04 0.88 0.83 1j3gA6 VAL 85 H 0.06 0.64 0.25 -0.55 8.24 8.65 1j3gA6 VAL 85 HA 0.02 0.24 1.00 -0.75 4.13 4.64 1j3gA6 VAL 85 HB 0.19 -0.03 0.10 -0.04 2.12 2.35 1j3gA6 VAL 85 HG13 -0.13 -0.00 -0.06 -0.04 0.97 0.74 1j3gA6 VAL 85 HG23 0.03 -0.02 -0.08 -0.04 0.95 0.84 1j3gA6 GLN 86 H 0.01 0.72 0.21 -0.55 8.47 8.87 1j3gA6 GLN 86 HA 0.14 0.26 0.97 -0.75 4.36 4.98 1j3gA6 GLN 86 HB2 0.16 -0.03 -0.26 -0.04 2.15 1.99 1j3gA6 GLN 86 HB3 0.37 -0.04 -0.09 -0.04 2.02 2.22 1j3gA6 GLN 86 HG2 0.10 -0.13 -0.15 -0.04 2.40 2.18 1j3gA6 GLN 86 HG3 0.03 0.04 -0.46 -0.04 2.39 1.96 1j3gA6 GLN 86 HE21 -0.05 0.47 -0.11 -0.04 6.97 7.24 1j3gA6 GLN 86 HE22 -0.17 -0.11 -0.23 -0.04 7.69 7.14 1j3gA6 TYR 87 H 0.26 0.90 0.25 -0.55 8.29 9.16 1j3gA6 TYR 87 HA 0.20 0.20 0.58 -0.75 4.56 4.79 1j3gA6 TYR 87 HB2 0.06 -0.03 -0.21 -0.04 3.06 2.83 1j3gA6 TYR 87 HB3 0.11 0.00 0.01 -0.04 2.98 3.07 1j3gA6 TYR 87 HD2 0.08 0.05 -0.10 -0.04 7.15 7.15 1j3gA6 TYR 87 HE2 0.02 -0.02 -0.08 -0.04 6.85 6.73 1j3gA6 VAL 88 H 0.34 -0.02 0.12 -0.55 8.24 8.13 1j3gA6 VAL 88 HA 0.23 0.00 0.44 -0.75 4.13 4.05 1j3gA6 VAL 88 HB 0.02 0.15 0.07 -0.04 2.12 2.32 1j3gA6 VAL 88 HG13 -0.12 -0.01 -0.08 -0.04 0.97 0.72 1j3gA6 VAL 88 HG23 0.31 -0.05 -0.05 -0.04 0.95 1.12 1j3gA6 PRO 89 HA -0.79 0.11 0.44 -0.51 4.44 3.70 1j3gA6 PRO 89 HB2 -0.56 0.02 0.09 -0.04 2.28 1.79 1j3gA6 PRO 89 HB3 -1.83 -0.01 0.07 -0.04 2.02 0.21 1j3gA6 PRO 89 HG2 -0.15 0.09 -0.00 -0.04 2.03 1.93 1j3gA6 PRO 89 HG3 0.03 0.01 0.03 -0.04 2.03 2.07 1j3gA6 PRO 89 HD2 0.04 0.14 0.21 -0.04 3.68 4.03 1j3gA6 PRO 89 HD3 0.13 0.02 0.10 -0.04 3.65 3.86 1j3gA6 PHE 90 H -0.25 0.13 0.08 -0.55 8.34 7.75 1j3gA6 PHE 90 HA -0.08 0.08 0.21 -0.75 4.62 4.08 1j3gA6 PHE 90 HB2 -0.10 0.02 0.11 -0.04 3.15 3.13 1j3gA6 PHE 90 HB3 -0.02 0.01 0.18 -0.04 3.06 3.19 1j3gA6 PHE 90 HD2 -0.12 0.03 0.05 -0.04 7.28 7.20 1j3gA6 PHE 90 HE2 -0.06 -0.01 -0.04 -0.04 7.38 7.22 1j3gA6 PHE 90 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.19 1j3gA6 ASP 91 H -0.12 0.81 -0.51 -0.55 8.40 8.03 1j3gA6 ASP 91 HA -0.03 0.00 0.58 -0.75 4.63 4.43 1j3gA6 ASP 91 HB2 -0.00 0.05 -0.09 -0.04 2.71 2.63 1j3gA6 ASP 91 HB3 -0.05 -0.03 -0.07 -0.04 2.70 2.51 1j3gA6 LYS 92 H -0.07 0.07 0.04 -0.55 8.42 7.92 1j3gA6 LYS 92 HA -0.08 -0.04 0.41 -0.75 4.32 3.85 1j3gA6 LYS 92 HB2 -0.20 -0.08 -0.13 -0.04 1.87 1.41 1j3gA6 LYS 92 HB3 -0.82 0.11 0.36 -0.04 1.79 1.40 1j3gA6 LYS 92 HG2 0.04 -0.08 0.02 -0.04 1.46 1.40 1j3gA6 LYS 92 HG3 -0.04 0.20 -0.00 -0.04 1.46 1.58 1j3gA6 LYS 92 HD2 0.04 0.19 0.03 -0.04 1.69 1.90 1j3gA6 LYS 92 HD3 -0.01 -0.09 0.05 -0.04 1.68 1.58 1j3gA6 LYS 92 HE2 0.14 0.00 -0.05 -0.04 2.99 3.04 1j3gA6 LYS 92 HE3 0.06 -0.02 -0.03 -0.04 2.99 2.95 1j3gA6 ARG 93 H -0.00 -0.00 0.09 -0.55 8.46 7.99 1j3gA6 ARG 93 HA 0.12 0.02 0.21 -0.75 4.34 3.94 1j3gA6 ARG 93 HB2 0.07 -0.04 0.08 -0.04 1.90 1.98 1j3gA6 ARG 93 HB3 0.08 -0.02 -0.09 -0.04 1.80 1.73 1j3gA6 ARG 93 HG2 0.20 0.26 -0.10 -0.04 1.67 1.98 1j3gA6 ARG 93 HG3 0.21 -0.02 -0.11 -0.04 1.67 1.71 1j3gA6 ARG 93 HD2 0.14 -0.08 -0.04 -0.04 3.22 3.20 1j3gA6 ARG 93 HD3 0.26 -0.09 -0.03 -0.04 3.22 3.32 1j3gA6 ALA 94 H -0.08 0.06 0.02 -0.55 8.40 7.85 1j3gA6 ALA 94 HA 0.05 0.12 0.51 -0.75 4.34 4.27 1j3gA6 ALA 94 HB3 -0.61 0.05 -0.24 -0.04 1.41 0.56 1j3gA6 TRP 95 H 0.20 0.48 0.10 -0.55 7.97 8.20 1j3gA6 TRP 95 HA 0.10 0.02 0.55 -0.75 4.62 4.53 1j3gA6 TRP 95 HB2 0.04 0.07 -0.25 -0.04 3.23 3.06 1j3gA6 TRP 95 HB3 0.03 0.09 -0.01 -0.04 3.23 3.30 1j3gA6 TRP 95 HD1 0.03 -0.00 -0.04 -0.04 7.22 7.17 1j3gA6 TRP 95 HE1 -0.00 0.05 0.04 -0.04 10.20 10.25 1j3gA6 TRP 95 HE3 0.01 0.07 0.08 -0.04 7.59 7.71 1j3gA6 TRP 95 HZ2 0.03 -0.02 -0.03 -0.04 7.44 7.39 1j3gA6 TRP 95 HZ3 -0.03 0.15 -0.12 -0.04 7.13 7.09 1j3gA6 TRP 95 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 1j3gA6 HIS 96 H -0.34 0.06 0.06 -0.55 8.41 7.64 1j3gA6 HIS 96 HA -0.50 0.15 0.54 -0.75 4.63 4.07 1j3gA6 HIS 96 HB2 -0.07 -0.03 0.08 -0.04 3.26 3.20 1j3gA6 HIS 96 HB3 -0.09 0.28 -0.22 -0.04 3.20 3.13 1j3gA6 HIS 96 HD2 -0.02 -0.00 -0.14 -0.04 6.97 6.76 1j3gA6 HIS 96 HE1 0.08 0.09 -0.03 -0.04 7.75 7.84 1j3gA6 ALA 97 H -0.97 0.10 0.02 -0.55 8.40 7.01 1j3gA6 ALA 97 HA -0.68 0.20 0.85 -0.75 4.34 3.95 1j3gA6 ALA 97 HB3 -0.52 -0.00 -0.29 -0.04 1.41 0.56 1j3gA6 GLY 98 H -0.48 -0.02 0.04 -0.55 8.43 7.42 1j3gA6 GLY 98 HA2 0.01 0.07 0.39 -0.51 4.01 3.97 1j3gA6 GLY 98 HA3 -0.16 0.16 0.67 -0.51 4.01 4.18 1j3gA6 VAL 99 H -0.35 0.37 -0.11 -0.55 8.24 7.60 1j3gA6 VAL 99 HA -0.11 0.24 0.78 -0.75 4.13 4.28 1j3gA6 VAL 99 HB -0.13 -0.01 0.05 -0.04 2.12 1.99 1j3gA6 VAL 99 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.76 1j3gA6 VAL 99 HG23 -0.07 0.02 -0.20 -0.04 0.95 0.66 1j3gA6 SER 100 H -0.10 0.38 0.14 -0.55 8.46 8.33 1j3gA6 SER 100 HA -0.03 0.05 0.46 -0.75 4.49 4.22 1j3gA6 SER 100 HB2 -0.04 0.04 -0.04 -0.04 3.95 3.86 1j3gA6 SER 100 HB3 0.05 0.19 0.09 -0.04 3.93 4.22 1j3gA6 SER 101 H 0.01 0.32 0.20 -0.55 8.46 8.45 1j3gA6 SER 101 HA 0.03 0.22 0.86 -0.75 4.49 4.85 1j3gA6 SER 101 HB2 0.02 -0.01 -0.10 -0.04 3.95 3.83 1j3gA6 SER 101 HB3 0.01 -0.06 -0.02 -0.04 3.93 3.82 1j3gA6 TYR 102 H 0.12 0.73 0.30 -0.55 8.29 8.89 1j3gA6 TYR 102 HA -0.03 0.15 0.50 -0.75 4.56 4.43 1j3gA6 TYR 102 HB2 -0.02 0.01 -0.25 -0.04 3.06 2.76 1j3gA6 TYR 102 HB3 -0.01 0.03 -0.04 -0.04 2.98 2.92 1j3gA6 TYR 102 HD2 -0.03 0.11 0.04 -0.04 7.15 7.23 1j3gA6 TYR 102 HE2 -0.06 0.16 0.11 -0.04 6.85 7.02 1j3gA6 GLN 103 H -0.37 0.19 0.11 -0.55 8.47 7.86 1j3gA6 GLN 103 HA -0.13 0.02 0.32 -0.75 4.36 3.82 1j3gA6 GLN 103 HB2 0.06 0.10 -0.19 -0.04 2.15 2.08 1j3gA6 GLN 103 HB3 -0.01 0.03 0.14 -0.04 2.02 2.13 1j3gA6 GLN 103 HG2 -0.14 0.00 0.06 -0.04 2.40 2.29 1j3gA6 GLN 103 HG3 -0.41 -0.07 0.04 -0.04 2.39 1.90 1j3gA6 GLN 103 HE21 0.02 -0.09 0.09 -0.04 6.97 6.95 1j3gA6 GLN 103 HE22 0.21 0.39 0.11 -0.04 7.69 8.37 1j3gA6 GLY 104 H -0.04 0.05 -0.18 -0.55 8.43 7.71 1j3gA6 GLY 104 HA2 -0.01 -0.03 0.23 -0.51 4.01 3.69 1j3gA6 GLY 104 HA3 -0.01 0.04 0.38 -0.51 4.01 3.91 1j3gA6 ARG 105 H 0.04 0.25 -0.36 -0.55 8.46 7.83 1j3gA6 ARG 105 HA 0.05 0.07 0.68 -0.75 4.34 4.38 1j3gA6 ARG 105 HB2 0.06 0.17 -0.28 -0.04 1.90 1.81 1j3gA6 ARG 105 HB3 0.09 0.04 0.08 -0.04 1.80 1.97 1j3gA6 ARG 105 HG2 0.11 -0.04 -0.09 -0.04 1.67 1.61 1j3gA6 ARG 105 HG3 0.07 0.01 0.06 -0.04 1.67 1.77 1j3gA6 ARG 105 HD2 0.07 0.07 -0.03 -0.04 3.22 3.28 1j3gA6 ARG 105 HD3 0.10 -0.03 -0.06 -0.04 3.22 3.19 1j3gA6 GLU 106 H 0.06 0.20 0.10 -0.55 8.60 8.42 1j3gA6 GLU 106 HA 0.02 0.14 1.03 -0.75 4.29 4.74 1j3gA6 GLU 106 HB2 0.02 -0.04 -0.07 -0.04 2.09 1.96 1j3gA6 GLU 106 HB3 0.03 0.00 0.05 -0.04 1.99 2.03 1j3gA6 GLU 106 HG2 0.01 0.01 -0.21 -0.04 2.34 2.11 1j3gA6 GLU 106 HG3 -0.01 0.11 -0.10 -0.04 2.34 2.30 1j3gA6 ARG 107 H -0.05 0.71 0.32 -0.55 8.46 8.89 1j3gA6 ARG 107 HA 0.09 0.08 0.80 -0.75 4.34 4.56 1j3gA6 ARG 107 HB2 -0.32 0.01 0.02 -0.04 1.90 1.57 1j3gA6 ARG 107 HB3 -1.13 0.10 0.01 -0.04 1.80 0.74 1j3gA6 ARG 107 HG2 0.00 0.02 -0.22 -0.04 1.67 1.44 1j3gA6 ARG 107 HG3 -0.05 0.03 -0.18 -0.04 1.67 1.43 1j3gA6 ARG 107 HD2 -0.05 0.03 -0.18 -0.04 3.22 2.98 1j3gA6 ARG 107 HD3 -0.21 -0.04 -0.18 -0.04 3.22 2.75 1j3gA6 CYS 108 H 0.29 0.19 0.14 -0.55 8.50 8.57 1j3gA6 CYS 108 HA 0.06 0.05 0.31 -0.75 4.58 4.25 1j3gA6 CYS 108 HB2 0.18 0.01 0.10 -0.04 2.97 3.22 1j3gA6 CYS 108 HB3 0.30 -0.02 0.00 -0.04 2.97 3.22 1j3gA6 ASN 109 H -0.22 0.26 -0.33 -0.55 8.53 7.69 1j3gA6 ASN 109 HA 0.01 0.14 0.35 -0.75 4.76 4.51 1j3gA6 ASN 109 HB2 0.32 -0.04 -0.20 -0.04 2.88 2.93 1j3gA6 ASN 109 HB3 0.36 -0.04 -0.07 -0.04 2.79 3.01 1j3gA6 ASN 109 HD21 0.27 -0.12 -0.34 -0.04 7.03 6.80 1j3gA6 ASN 109 HD22 0.16 0.04 -0.18 -0.04 7.74 7.73 1j3gA6 ASP 110 H -0.21 0.03 -0.09 -0.55 8.40 7.59 1j3gA6 ASP 110 HA -0.38 0.18 0.63 -0.75 4.63 4.30 1j3gA6 ASP 110 HB2 -0.28 0.04 -0.12 -0.04 2.71 2.31 1j3gA6 ASP 110 HB3 -0.34 -0.08 0.03 -0.04 2.70 2.26 1j3gA6 PHE 111 H -0.70 0.50 -0.13 -0.55 8.34 7.46 1j3gA6 PHE 111 HA 0.13 0.18 0.49 -0.75 4.62 4.66 1j3gA6 PHE 111 HB2 0.05 0.04 0.07 -0.04 3.15 3.27 1j3gA6 PHE 111 HB3 0.08 0.00 -0.06 -0.04 3.06 3.05 1j3gA6 PHE 111 HD2 0.05 0.01 -0.17 -0.04 7.28 7.13 1j3gA6 PHE 111 HE2 0.03 -0.04 -0.03 -0.04 7.38 7.30 1j3gA6 PHE 111 HZ 0.02 0.07 0.04 -0.04 7.32 7.41 1j3gA6 SER 112 H 0.16 0.28 -1.09 -0.55 8.46 7.26 1j3gA6 SER 112 HA 0.10 0.09 0.72 -0.75 4.49 4.65 1j3gA6 SER 112 HB2 0.07 0.02 -0.09 -0.04 3.95 3.91 1j3gA6 SER 112 HB3 0.05 -0.08 -0.11 -0.04 3.93 3.75 1j3gA6 ILE 113 H -0.06 0.15 -0.15 -0.55 8.25 7.64 1j3gA6 ILE 113 HA -1.08 0.12 0.63 -0.75 4.18 3.10 1j3gA6 ILE 113 HB -0.25 -0.03 0.01 -0.04 1.89 1.58 1j3gA6 ILE 113 HG12 -0.86 0.05 -0.03 -0.04 1.49 0.62 1j3gA6 ILE 113 HG13 -0.34 -0.03 -0.03 -0.04 1.21 0.77 1j3gA6 ILE 113 HG23 0.04 0.02 0.04 -0.04 0.93 0.98 1j3gA6 ILE 113 HD13 -0.40 0.02 -0.02 -0.04 0.88 0.44 1j3gA6 GLY 114 H -0.04 0.41 -0.41 -0.55 8.43 7.85 1j3gA6 GLY 114 HA2 0.02 0.10 0.70 -0.51 4.01 4.31 1j3gA6 GLY 114 HA3 0.04 0.05 0.49 -0.51 4.01 4.08 1j3gA6 ILE 115 H 0.05 0.24 0.37 -0.55 8.25 8.37 1j3gA6 ILE 115 HA 0.01 0.12 0.83 -0.75 4.18 4.39 1j3gA6 ILE 115 HB 0.02 -0.06 0.00 -0.04 1.89 1.81 1j3gA6 ILE 115 HG12 0.04 0.14 -0.70 -0.04 1.49 0.92 1j3gA6 ILE 115 HG13 0.07 -0.03 -0.16 -0.04 1.21 1.05 1j3gA6 ILE 115 HG23 0.02 0.00 -0.03 -0.04 0.93 0.88 1j3gA6 ILE 115 HD13 0.07 0.00 -0.07 -0.04 0.88 0.83 1j3gA6 GLU 116 H -0.01 0.73 0.47 -0.55 8.60 9.25 1j3gA6 GLU 116 HA -0.01 0.24 0.74 -0.75 4.29 4.50 1j3gA6 GLU 116 HB2 0.12 0.02 -0.03 -0.04 2.09 2.15 1j3gA6 GLU 116 HB3 -0.04 -0.05 0.09 -0.04 1.99 1.95 1j3gA6 GLU 116 HG2 -0.19 0.02 -0.08 -0.04 2.34 2.04 1j3gA6 GLU 116 HG3 -0.33 0.05 0.11 -0.04 2.34 2.13 1j3gA6 LEU 117 H -0.19 0.23 0.26 -0.55 8.37 8.13 1j3gA6 LEU 117 HA -0.05 0.11 1.07 -0.75 4.35 4.73 1j3gA6 LEU 117 HB2 -0.22 -0.10 0.03 -0.04 1.64 1.31 1j3gA6 LEU 117 HB3 -0.10 0.11 0.01 -0.04 1.64 1.61 1j3gA6 LEU 117 HG -0.10 0.00 -0.14 -0.04 1.64 1.36 1j3gA6 LEU 117 HD13 -0.48 -0.01 -0.04 -0.04 0.93 0.37 1j3gA6 LEU 117 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.84 1j3gA6 GLU 118 H 0.01 0.60 0.31 -0.55 8.60 8.98 1j3gA6 GLU 118 HA 0.01 0.33 1.03 -0.75 4.29 4.90 1j3gA6 GLU 118 HB2 0.04 -0.05 -0.07 -0.04 2.09 1.97 1j3gA6 GLU 118 HB3 0.02 0.03 0.08 -0.04 1.99 2.08 1j3gA6 GLU 118 HG2 0.26 0.19 0.30 -0.04 2.34 3.05 1j3gA6 GLU 118 HG3 0.13 -0.04 0.05 -0.04 2.34 2.44 1j3gA6 GLY 119 H 0.10 0.81 0.44 -0.55 8.43 9.23 1j3gA6 GLY 119 HA2 -0.00 0.02 0.33 -0.51 4.01 3.84 1j3gA6 GLY 119 HA3 0.09 0.04 0.38 -0.51 4.01 4.01 1j3gA6 THR 120 H -0.07 0.21 0.01 -0.55 8.28 7.89 1j3gA6 THR 120 HA -0.02 0.10 0.46 -0.75 4.39 4.18 1j3gA6 THR 120 HB -0.00 0.02 0.08 -0.04 4.32 4.38 1j3gA6 THR 120 HG23 0.03 0.02 -0.02 -0.04 1.22 1.21 1j3gA6 ASP 121 H -0.01 0.23 0.08 -0.55 8.40 8.15 1j3gA6 ASP 121 HA 0.00 0.09 0.33 -0.75 4.63 4.29 1j3gA6 ASP 121 HB2 -0.01 -0.02 -0.05 -0.04 2.71 2.60 1j3gA6 ASP 121 HB3 -0.01 0.07 -0.15 -0.04 2.70 2.58 1j3gA6 THR 122 H 0.00 0.03 -0.21 -0.55 8.28 7.55 1j3gA6 THR 122 HA -0.02 0.05 0.23 -0.75 4.39 3.89 1j3gA6 THR 122 HB 0.10 -0.01 0.16 -0.04 4.32 4.53 1j3gA6 THR 122 HG23 0.12 -0.00 -0.07 -0.04 1.22 1.22 1j3gA6 LEU 123 H -0.19 0.22 -0.16 -0.55 8.37 7.70 1j3gA6 LEU 123 HA -0.13 0.02 0.39 -0.75 4.35 3.89 1j3gA6 LEU 123 HB2 -0.09 0.17 0.15 -0.04 1.64 1.83 1j3gA6 LEU 123 HB3 -0.21 -0.16 0.10 -0.04 1.64 1.33 1j3gA6 LEU 123 HG -0.13 0.11 -0.12 -0.04 1.64 1.45 1j3gA6 LEU 123 HD13 -0.05 -0.03 0.06 -0.04 0.93 0.86 1j3gA6 LEU 123 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.77 1j3gA6 ALA 124 H -0.12 0.08 0.16 -0.55 8.40 7.98 1j3gA6 ALA 124 HA -0.08 -0.00 0.39 -0.75 4.34 3.89 1j3gA6 ALA 124 HB3 -0.05 -0.00 0.14 -0.04 1.41 1.45 1j3gA6 TYR 125 H 0.03 0.09 0.20 -0.55 8.29 8.06 1j3gA6 TYR 125 HA -0.07 0.24 0.50 -0.75 4.56 4.48 1j3gA6 TYR 125 HB2 -0.09 -0.09 0.09 -0.04 3.06 2.93 1j3gA6 TYR 125 HB3 -0.19 -0.03 0.07 -0.04 2.98 2.80 1j3gA6 TYR 125 HD2 -0.04 -0.01 0.08 -0.04 7.15 7.13 1j3gA6 TYR 125 HE2 -0.02 0.07 -0.03 -0.04 6.85 6.83 1j3gA6 THR 126 H 0.00 -0.01 -0.25 -0.55 8.28 7.47 1j3gA6 THR 126 HA -0.01 -0.03 0.40 -0.75 4.39 3.99 1j3gA6 THR 126 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1j3gA6 THR 126 HG23 -0.03 0.06 -0.03 -0.04 1.22 1.17 1j3gA6 ASP 127 H -0.02 0.13 0.04 -0.55 8.40 8.00 1j3gA6 ASP 127 HA -0.28 0.07 0.35 -0.75 4.63 4.01 1j3gA6 ASP 127 HB2 0.05 0.00 0.04 -0.04 2.71 2.76 1j3gA6 ASP 127 HB3 0.14 0.05 -0.05 -0.04 2.70 2.81 1j3gA6 ALA 128 H -0.03 0.05 -0.83 -0.55 8.40 7.05 1j3gA6 ALA 128 HA 0.02 0.01 0.43 -0.75 4.34 4.04 1j3gA6 ALA 128 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 1j3gA6 GLN 129 H -0.11 0.78 -0.05 -0.55 8.47 8.54 1j3gA6 GLN 129 HA -0.02 0.01 0.41 -0.75 4.36 4.01 1j3gA6 GLN 129 HB2 -0.35 -0.01 0.06 -0.04 2.15 1.81 1j3gA6 GLN 129 HB3 -0.11 -0.05 -0.05 -0.04 2.02 1.76 1j3gA6 GLN 129 HG2 -0.02 -0.08 0.09 -0.04 2.40 2.34 1j3gA6 GLN 129 HG3 -0.05 0.27 0.20 -0.04 2.39 2.77 1j3gA6 GLN 129 HE21 0.03 0.23 -0.45 -0.04 6.97 6.74 1j3gA6 GLN 129 HE22 0.09 0.04 -0.04 -0.04 7.69 7.74 1j3gA6 TYR 130 H -0.23 0.40 -0.16 -0.55 8.29 7.74 1j3gA6 TYR 130 HA 0.14 0.03 0.31 -0.75 4.56 4.28 1j3gA6 TYR 130 HB2 -0.02 0.06 0.10 -0.04 3.06 3.16 1j3gA6 TYR 130 HB3 0.00 0.01 -0.01 -0.04 2.98 2.94 1j3gA6 TYR 130 HD2 -0.16 0.02 0.02 -0.04 7.15 7.00 1j3gA6 TYR 130 HE2 -0.29 -0.02 -0.04 -0.04 6.85 6.46 1j3gA6 GLN 131 H 0.12 0.24 -0.18 -0.55 8.47 8.10 1j3gA6 GLN 131 HA 0.04 0.06 0.31 -0.75 4.36 4.02 1j3gA6 GLN 131 HB2 0.04 0.09 0.14 -0.04 2.15 2.39 1j3gA6 GLN 131 HB3 0.03 0.01 -0.00 -0.04 2.02 2.01 1j3gA6 GLN 131 HG2 0.04 0.02 0.00 -0.04 2.40 2.42 1j3gA6 GLN 131 HG3 0.07 0.00 0.03 -0.04 2.39 2.45 1j3gA6 GLN 131 HE21 0.02 0.05 0.03 -0.04 6.97 7.04 1j3gA6 GLN 131 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 1j3gA6 GLN 132 H 0.05 0.55 -0.08 -0.55 8.47 8.45 1j3gA6 GLN 132 HA 0.04 0.04 0.48 -0.75 4.36 4.17 1j3gA6 GLN 132 HB2 0.04 0.06 0.09 -0.04 2.15 2.30 1j3gA6 GLN 132 HB3 0.04 -0.00 0.00 -0.04 2.02 2.02 1j3gA6 GLN 132 HG2 0.03 -0.02 0.01 -0.04 2.40 2.38 1j3gA6 GLN 132 HG3 0.03 -0.00 0.06 -0.04 2.39 2.43 1j3gA6 GLN 132 HE21 0.01 -0.02 -0.32 -0.04 6.97 6.60 1j3gA6 GLN 132 HE22 0.00 0.52 -0.03 -0.04 7.69 8.14 1j3gA6 LEU 133 H 0.11 0.73 -0.01 -0.55 8.37 8.66 1j3gA6 LEU 133 HA 0.13 -0.02 0.36 -0.75 4.35 4.06 1j3gA6 LEU 133 HB2 0.17 -0.01 0.07 -0.04 1.64 1.83 1j3gA6 LEU 133 HB3 0.35 0.10 0.09 -0.04 1.64 2.15 1j3gA6 LEU 133 HG 0.55 0.02 -0.25 -0.04 1.64 1.92 1j3gA6 LEU 133 HD13 0.14 -0.03 -0.01 -0.04 0.93 0.99 1j3gA6 LEU 133 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.92 1j3gA6 ALA 134 H 0.12 0.54 -0.33 -0.55 8.40 8.18 1j3gA6 ALA 134 HA -0.01 -0.04 0.40 -0.75 4.34 3.93 1j3gA6 ALA 134 HB3 -0.11 0.05 0.01 -0.04 1.41 1.32 1j3gA6 ALA 135 H 0.03 0.45 -0.15 -0.55 8.40 8.18 1j3gA6 ALA 135 HA 0.00 0.03 0.43 -0.75 4.34 4.04 1j3gA6 ALA 135 HB3 0.03 0.04 0.14 -0.04 1.41 1.58 1j3gA6 VAL 136 H 0.06 0.53 -0.10 -0.55 8.24 8.19 1j3gA6 VAL 136 HA 0.07 0.03 0.38 -0.75 4.13 3.85 1j3gA6 VAL 136 HB 0.09 0.06 0.11 -0.04 2.12 2.35 1j3gA6 VAL 136 HG13 0.10 -0.01 -0.08 -0.04 0.97 0.93 1j3gA6 VAL 136 HG23 0.07 0.04 -0.01 -0.04 0.95 1.01 1j3gA6 THR 137 H 0.09 0.77 -0.08 -0.55 8.28 8.51 1j3gA6 THR 137 HA 0.10 -0.04 0.28 -0.75 4.39 3.98 1j3gA6 THR 137 HB 0.07 0.09 0.16 -0.04 4.32 4.61 1j3gA6 THR 137 HG23 0.15 -0.03 -0.11 -0.04 1.22 1.19 1j3gA6 ASN 138 H 0.01 0.76 -0.11 -0.55 8.53 8.64 1j3gA6 ASN 138 HA -0.02 -0.06 0.42 -0.75 4.76 4.34 1j3gA6 ASN 138 HB2 -0.04 0.18 0.16 -0.04 2.88 3.14 1j3gA6 ASN 138 HB3 -0.09 -0.04 0.02 -0.04 2.79 2.64 1j3gA6 ASN 138 HD21 -0.09 0.01 -0.06 -0.04 7.03 6.85 1j3gA6 ASN 138 HD22 -0.14 0.06 -0.02 -0.04 7.74 7.59 1j3gA6 ALA 139 H 0.03 0.53 -0.20 -0.55 8.40 8.21 1j3gA6 ALA 139 HA 0.01 0.02 0.42 -0.75 4.34 4.03 1j3gA6 ALA 139 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 1j3gA6 LEU 140 H 0.06 0.79 -0.00 -0.55 8.37 8.67 1j3gA6 LEU 140 HA 0.06 -0.00 0.45 -0.75 4.35 4.10 1j3gA6 LEU 140 HB2 0.10 0.08 0.12 -0.04 1.64 1.89 1j3gA6 LEU 140 HB3 0.13 -0.05 0.02 -0.04 1.64 1.70 1j3gA6 LEU 140 HG 0.13 -0.01 -0.03 -0.04 1.64 1.69 1j3gA6 LEU 140 HD13 0.28 -0.00 0.05 -0.04 0.93 1.22 1j3gA6 LEU 140 HD23 0.15 0.02 -0.04 -0.04 0.89 0.98 1j3gA6 ILE 141 H 0.06 0.62 -0.20 -0.55 8.25 8.18 1j3gA6 ILE 141 HA 0.08 0.02 0.41 -0.75 4.18 3.93 1j3gA6 ILE 141 HB 0.05 0.19 0.16 -0.04 1.89 2.25 1j3gA6 ILE 141 HG12 0.08 -0.36 0.02 -0.04 1.49 1.18 1j3gA6 ILE 141 HG13 0.07 0.13 0.03 -0.04 1.21 1.40 1j3gA6 ILE 141 HG23 0.09 -0.03 -0.12 -0.04 0.93 0.82 1j3gA6 ILE 141 HD13 0.04 -0.00 -0.18 -0.04 0.88 0.70 1j3gA6 THR 142 H 0.03 0.50 -0.28 -0.55 8.28 7.98 1j3gA6 THR 142 HA 0.01 -0.05 0.32 -0.75 4.39 3.92 1j3gA6 THR 142 HB -0.01 0.16 0.08 -0.04 4.32 4.50 1j3gA6 THR 142 HG23 -0.01 -0.05 0.01 -0.04 1.22 1.13 1j3gA6 ARG 143 H -0.08 0.26 -0.53 -0.55 8.46 7.57 1j3gA6 ARG 143 HA -0.32 0.04 0.82 -0.75 4.34 4.14 1j3gA6 ARG 143 HB2 -0.21 0.07 0.18 -0.04 1.90 1.89 1j3gA6 ARG 143 HB3 -0.74 -0.07 0.01 -0.04 1.80 0.96 1j3gA6 ARG 143 HG2 -0.16 0.11 -0.12 -0.04 1.67 1.46 1j3gA6 ARG 143 HG3 -0.26 -0.07 -0.07 -0.04 1.67 1.23 1j3gA6 ARG 143 HD2 -0.25 0.05 0.01 -0.04 3.22 2.99 1j3gA6 ARG 143 HD3 -0.19 -0.05 -0.07 -0.04 3.22 2.86 1j3gA6 TYR 144 H -0.03 0.77 0.16 -0.55 8.29 8.64 1j3gA6 TYR 144 HA 0.01 0.14 0.76 -0.75 4.56 4.73 1j3gA6 TYR 144 HB2 0.04 -0.03 0.20 -0.04 3.06 3.23 1j3gA6 TYR 144 HB3 0.03 -0.06 -0.06 -0.04 2.98 2.85 1j3gA6 TYR 144 HD2 0.03 -0.01 0.04 -0.04 7.15 7.17 1j3gA6 TYR 144 HE2 0.00 -0.05 0.00 -0.04 6.85 6.77 1j3gA6 PRO 145 HA 0.08 0.02 0.45 -0.51 4.44 4.48 1j3gA6 PRO 145 HB2 0.05 -0.04 0.05 -0.04 2.28 2.30 1j3gA6 PRO 145 HB3 0.05 0.14 0.04 -0.04 2.02 2.20 1j3gA6 PRO 145 HG2 0.05 -0.03 0.17 -0.04 2.03 2.18 1j3gA6 PRO 145 HG3 0.03 0.02 0.07 -0.04 2.03 2.10 1j3gA6 PRO 145 HD2 0.08 0.05 0.15 -0.04 3.68 3.92 1j3gA6 PRO 145 HD3 0.01 0.26 -0.10 -0.04 3.65 3.78 1j3gA6 ALA 146 H 0.10 0.10 0.30 -0.55 8.40 8.35 1j3gA6 ALA 146 HA 0.08 0.13 0.57 -0.75 4.34 4.37 1j3gA6 ALA 146 HB3 0.08 0.05 -0.05 -0.04 1.41 1.45 1j3gA6 ILE 147 H 0.09 0.22 0.14 -0.55 8.25 8.16 1j3gA6 ILE 147 HA 0.07 0.16 0.29 -0.75 4.18 3.95 1j3gA6 ILE 147 HB 0.09 0.05 0.06 -0.04 1.89 2.05 1j3gA6 ILE 147 HG12 0.07 -0.09 -0.22 -0.04 1.49 1.21 1j3gA6 ILE 147 HG13 0.08 -0.02 -0.30 -0.04 1.21 0.94 1j3gA6 ILE 147 HG23 0.11 0.02 -0.10 -0.04 0.93 0.92 1j3gA6 ILE 147 HD13 0.11 0.06 -0.08 -0.04 0.88 0.92 1j3gA6 ALA 148 H 0.08 0.01 -0.49 -0.55 8.40 7.46 1j3gA6 ALA 148 HA 0.07 0.06 0.31 -0.75 4.34 4.03 1j3gA6 ALA 148 HB3 0.07 0.01 -0.04 -0.04 1.41 1.40 1j3gA6 ASN 149 H 0.09 0.55 -0.29 -0.55 8.53 8.34 1j3gA6 ASN 149 HA 0.11 0.15 0.74 -0.75 4.76 5.00 1j3gA6 ASN 149 HB2 0.09 0.07 0.03 -0.04 2.88 3.03 1j3gA6 ASN 149 HB3 0.09 -0.05 0.16 -0.04 2.79 2.95 1j3gA6 ASN 149 HD21 0.05 -0.03 0.01 -0.04 7.03 7.02 1j3gA6 ASN 149 HD22 0.05 0.04 -0.05 -0.04 7.74 7.73 1j3gA6 ASN 150 H 0.10 0.51 -0.22 -0.55 8.53 8.37 1j3gA6 ASN 150 HA 0.04 0.11 0.79 -0.75 4.76 4.95 1j3gA6 ASN 150 HB2 0.06 -0.05 -0.20 -0.04 2.88 2.64 1j3gA6 ASN 150 HB3 -0.03 -0.08 0.00 -0.04 2.79 2.65 1j3gA6 ASN 150 HD21 0.19 -0.07 -0.10 -0.04 7.03 7.01 1j3gA6 ASN 150 HD22 0.23 0.02 -0.11 -0.04 7.74 7.83 1j3gA6 MET 151 H -0.19 0.28 0.01 -0.55 8.47 8.02 1j3gA6 MET 151 HA -0.00 0.14 0.89 -0.75 4.52 4.79 1j3gA6 MET 151 HB2 0.28 -0.02 0.10 -0.04 2.15 2.47 1j3gA6 MET 151 HB3 0.42 -0.02 0.01 -0.04 2.03 2.39 1j3gA6 MET 151 HG2 0.26 0.01 -0.12 -0.04 2.63 2.75 1j3gA6 MET 151 HG3 0.19 0.00 -0.32 -0.04 2.56 2.39 1j3gA6 MET 151 HE3 0.20 0.04 -0.08 -0.04 2.10 2.21 1j3gA6 THR 152 H -0.13 0.67 0.28 -0.55 8.28 8.55 1j3gA6 THR 152 HA -0.10 0.12 0.68 -0.75 4.39 4.34 1j3gA6 THR 152 HB -0.95 0.06 -0.21 -0.04 4.32 3.17 1j3gA6 THR 152 HG23 -0.27 0.01 -0.18 -0.04 1.22 0.73 1j3gA6 GLY 153 H -0.11 0.24 0.04 -0.55 8.43 8.06 1j3gA6 GLY 153 HA2 -0.40 0.03 0.41 -0.51 4.01 3.54 1j3gA6 GLY 153 HA3 -0.26 0.22 0.62 -0.51 4.01 4.07 1j3gA6 HIS 154 H -0.34 0.47 0.39 -0.55 8.41 8.38 1j3gA6 HIS 154 HA -0.17 0.28 0.97 -0.75 4.63 4.96 1j3gA6 HIS 154 HB2 -0.19 -0.06 0.12 -0.04 3.26 3.10 1j3gA6 HIS 154 HB3 -0.19 0.10 0.17 -0.04 3.20 3.24 1j3gA6 HIS 154 HD2 -0.30 -0.03 0.03 -0.04 6.97 6.62 1j3gA6 HIS 154 HE1 -0.51 -0.02 -0.13 -0.04 7.75 7.05 1j3gA6 CYS 155 H -0.05 0.49 0.07 -0.55 8.50 8.46 1j3gA6 CYS 155 HA -0.01 0.23 0.76 -0.75 4.58 4.80 1j3gA6 CYS 155 HB2 -0.01 0.00 -0.21 -0.04 2.97 2.71 1j3gA6 CYS 155 HB3 0.00 -0.16 -0.51 -0.04 2.97 2.26 1j3gA6 ASN 156 H -0.02 0.03 -0.19 -0.55 8.53 7.81 1j3gA6 ASN 156 HA -0.01 0.26 0.56 -0.75 4.76 4.81 1j3gA6 ASN 156 HB2 0.03 0.14 0.19 -0.04 2.88 3.19 1j3gA6 ASN 156 HB3 -0.01 -0.18 0.15 -0.04 2.79 2.70 1j3gA6 ASN 156 HD21 -0.26 -0.02 0.04 -0.04 7.03 6.76 1j3gA6 ASN 156 HD22 -0.35 0.03 0.06 -0.04 7.74 7.45 1j3gA6 ILE 157 H 0.00 0.29 -0.84 -0.55 8.25 7.15 1j3gA6 ILE 157 HA 0.07 0.36 0.73 -0.75 4.18 4.59 1j3gA6 ILE 157 HB 0.01 -0.03 0.10 -0.04 1.89 1.93 1j3gA6 ILE 157 HG12 -0.01 -0.01 -0.17 -0.04 1.49 1.26 1j3gA6 ILE 157 HG13 -0.02 -0.02 -0.07 -0.04 1.21 1.06 1j3gA6 ILE 157 HG23 -0.00 -0.02 -0.03 -0.04 0.93 0.84 1j3gA6 ILE 157 HD13 -0.02 -0.00 -0.07 -0.04 0.88 0.75 1j3gA6 ALA 158 H -0.01 0.03 -0.34 -0.55 8.40 7.54 1j3gA6 ALA 158 HA -0.06 0.09 0.34 -0.75 4.34 3.95 1j3gA6 ALA 158 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.33 1j3gA6 PRO 159 HA -0.06 0.13 0.75 -0.51 4.44 4.75 1j3gA6 PRO 159 HB2 -0.02 -0.08 0.11 -0.04 2.28 2.24 1j3gA6 PRO 159 HB3 -0.03 0.07 0.11 -0.04 2.02 2.13 1j3gA6 PRO 159 HG2 -0.02 0.07 0.25 -0.04 2.03 2.29 1j3gA6 PRO 159 HG3 -0.02 0.05 0.12 -0.04 2.03 2.14 1j3gA6 PRO 159 HD2 -0.02 0.10 0.29 -0.04 3.68 4.01 1j3gA6 PRO 159 HD3 -0.03 0.14 0.15 -0.04 3.65 3.87 1j3gA6 GLU 160 H -0.13 0.29 0.17 -0.55 8.60 8.38 1j3gA6 GLU 160 HA -0.30 0.14 0.23 -0.75 4.29 3.61 1j3gA6 GLU 160 HB2 -0.31 0.10 0.12 -0.04 2.09 1.96 1j3gA6 GLU 160 HB3 -0.27 -0.03 0.09 -0.04 1.99 1.73 1j3gA6 GLU 160 HG2 -1.06 -0.09 -0.03 -0.04 2.34 1.12 1j3gA6 GLU 160 HG3 -1.42 0.06 0.06 -0.04 2.34 1.00 1j3gA6 ARG 161 H -0.06 0.03 -0.56 -0.55 8.46 7.31 1j3gA6 ARG 161 HA 0.08 0.03 0.54 -0.75 4.34 4.24 1j3gA6 ARG 161 HB2 -0.00 -0.02 0.06 -0.04 1.90 1.90 1j3gA6 ARG 161 HB3 0.01 0.04 -0.02 -0.04 1.80 1.79 1j3gA6 ARG 161 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 1j3gA6 ARG 161 HG3 0.06 -0.03 0.07 -0.04 1.67 1.73 1j3gA6 ARG 161 HD2 0.09 -0.02 0.07 -0.04 3.22 3.31 1j3gA6 ARG 161 HD3 0.03 0.02 0.02 -0.04 3.22 3.25 1j3gA6 LYS 162 H 0.02 0.63 -0.13 -0.55 8.42 8.38 1j3gA6 LYS 162 HA 0.08 0.05 0.86 -0.75 4.32 4.55 1j3gA6 LYS 162 HB2 0.01 0.16 -0.03 -0.04 1.87 1.97 1j3gA6 LYS 162 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 1j3gA6 LYS 162 HG2 0.02 0.00 -0.08 -0.04 1.46 1.36 1j3gA6 LYS 162 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1j3gA6 LYS 162 HD2 -0.00 0.07 0.04 -0.04 1.69 1.76 1j3gA6 LYS 162 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1j3gA6 LYS 162 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1j3gA6 LYS 162 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1j3gA6 THR 163 H 0.08 0.05 0.24 -0.55 8.28 8.10 1j3gA6 THR 163 HA 0.05 0.06 0.60 -0.75 4.39 4.35 1j3gA6 THR 163 HB 0.10 -0.02 0.03 -0.04 4.32 4.39 1j3gA6 THR 163 HG23 0.16 -0.00 0.04 -0.04 1.22 1.37 1j3gA6 ASP 164 H 0.03 0.23 0.34 -0.55 8.40 8.45 1j3gA6 ASP 164 HA -0.01 0.11 0.44 -0.75 4.63 4.41 1j3gA6 ASP 164 HB2 0.01 -0.06 -0.31 -0.04 2.71 2.31 1j3gA6 ASP 164 HB3 0.02 0.13 -0.14 -0.04 2.70 2.67 1j3gA6 PRO 165 HA 0.01 0.07 0.61 -0.51 4.44 4.62 1j3gA6 PRO 165 HB2 -0.01 0.05 0.19 -0.04 2.28 2.46 1j3gA6 PRO 165 HB3 -0.02 0.02 0.13 -0.04 2.02 2.12 1j3gA6 PRO 165 HG2 -0.01 0.07 0.15 -0.04 2.03 2.20 1j3gA6 PRO 165 HG3 -0.03 0.05 0.10 -0.04 2.03 2.11 1j3gA6 PRO 165 HD2 0.01 0.17 0.13 -0.04 3.68 3.95 1j3gA6 PRO 165 HD3 -0.01 0.12 0.15 -0.04 3.65 3.87 1j3gA6 GLY 166 H 0.02 0.41 0.13 -0.55 8.43 8.45 1j3gA6 GLY 166 HA2 0.04 0.00 0.29 -0.51 4.01 3.83 1j3gA6 GLY 166 HA3 0.03 0.15 0.76 -0.51 4.01 4.44 1j3gA6 PRO 167 HA -0.00 0.10 0.46 -0.51 4.44 4.49 1j3gA6 PRO 167 HB2 0.18 0.07 0.09 -0.04 2.28 2.58 1j3gA6 PRO 167 HB3 0.11 -0.24 0.19 -0.04 2.02 2.03 1j3gA6 PRO 167 HG2 0.10 -0.05 0.27 -0.04 2.03 2.31 1j3gA6 PRO 167 HG3 0.09 0.14 0.34 -0.04 2.03 2.57 1j3gA6 PRO 167 HD2 0.05 0.16 0.24 -0.04 3.68 4.08 1j3gA6 PRO 167 HD3 0.04 0.08 0.40 -0.04 3.65 4.13 1j3gA6 SER 168 H 0.08 0.19 0.13 -0.55 8.46 8.31 1j3gA6 SER 168 HA 0.04 -0.00 0.31 -0.75 4.49 4.08 1j3gA6 SER 168 HB2 0.05 -0.02 -0.14 -0.04 3.95 3.80 1j3gA6 SER 168 HB3 0.03 0.17 -0.14 -0.04 3.93 3.95 1j3gA6 PHE 169 H -0.12 0.09 -0.23 -0.55 8.34 7.53 1j3gA6 PHE 169 HA -0.28 0.22 0.31 -0.75 4.62 4.11 1j3gA6 PHE 169 HB2 -0.50 0.08 -0.15 -0.04 3.15 2.54 1j3gA6 PHE 169 HB3 -1.09 -0.04 -0.06 -0.04 3.06 1.83 1j3gA6 PHE 169 HD2 -1.32 0.01 -0.09 -0.04 7.28 5.84 1j3gA6 PHE 169 HE2 -1.00 0.03 -0.09 -0.04 7.38 6.28 1j3gA6 PHE 169 HZ -1.73 0.05 -0.10 -0.04 7.32 5.50 1j3gA6 ASP 170 H -0.14 0.15 -0.46 -0.55 8.40 7.40 1j3gA6 ASP 170 HA -0.11 -0.01 0.29 -0.75 4.63 4.05 1j3gA6 ASP 170 HB2 -0.19 0.09 -0.02 -0.04 2.71 2.54 1j3gA6 ASP 170 HB3 -0.68 0.12 0.06 -0.04 2.70 2.15 1j3gA6 TRP 171 H -0.08 0.09 -0.20 -0.55 7.97 7.23 1j3gA6 TRP 171 HA 0.06 0.14 0.21 -0.75 4.62 4.27 1j3gA6 TRP 171 HB2 0.03 -0.07 0.03 -0.04 3.23 3.18 1j3gA6 TRP 171 HB3 0.06 0.10 -0.07 -0.04 3.23 3.29 1j3gA6 TRP 171 HD1 0.05 -0.07 -0.00 -0.04 7.22 7.16 1j3gA6 TRP 171 HE1 0.04 0.06 -0.06 -0.04 10.20 10.20 1j3gA6 TRP 171 HE3 0.20 -0.02 -0.01 -0.04 7.59 7.72 1j3gA6 TRP 171 HZ2 -0.06 -0.03 -0.11 -0.04 7.44 7.20 1j3gA6 TRP 171 HZ3 0.15 0.03 -0.09 -0.04 7.13 7.18 1j3gA6 TRP 171 HH2 -0.11 0.04 -0.22 -0.04 7.19 6.85 1j3gA6 ALA 172 H 0.12 -0.02 -0.38 -0.55 8.40 7.57 1j3gA6 ALA 172 HA 0.09 0.15 0.50 -0.75 4.34 4.32 1j3gA6 ALA 172 HB3 0.03 0.00 0.03 -0.04 1.41 1.44 1j3gA6 ARG 173 H -0.10 0.05 -0.05 -0.55 8.46 7.80 1j3gA6 ARG 173 HA -0.10 0.10 0.38 -0.75 4.34 3.96 1j3gA6 ARG 173 HB2 -0.32 0.01 0.12 -0.04 1.90 1.68 1j3gA6 ARG 173 HB3 -0.21 0.04 0.03 -0.04 1.80 1.62 1j3gA6 ARG 173 HG2 -0.08 0.04 0.00 -0.04 1.67 1.59 1j3gA6 ARG 173 HG3 -0.10 -0.08 0.05 -0.04 1.67 1.50 1j3gA6 ARG 173 HD2 -0.10 0.04 0.00 -0.04 3.22 3.12 1j3gA6 ARG 173 HD3 -0.06 0.00 0.00 -0.04 3.22 3.12 1j3gA6 PHE 174 H -0.19 0.60 -0.13 -0.55 8.34 8.06 1j3gA6 PHE 174 HA -0.31 0.01 0.29 -0.75 4.62 3.86 1j3gA6 PHE 174 HB2 -0.89 0.07 0.02 -0.04 3.15 2.31 1j3gA6 PHE 174 HB3 -0.38 -0.03 -0.00 -0.04 3.06 2.61 1j3gA6 PHE 174 HD2 -0.08 -0.01 -0.11 -0.04 7.28 7.04 1j3gA6 PHE 174 HE2 0.17 0.01 -0.11 -0.04 7.38 7.41 1j3gA6 PHE 174 HZ 0.17 0.00 -0.14 -0.04 7.32 7.30 1j3gA6 ARG 175 H 0.16 0.51 -0.06 -0.55 8.46 8.52 1j3gA6 ARG 175 HA -0.05 0.03 0.36 -0.75 4.34 3.92 1j3gA6 ARG 175 HB2 0.34 -0.03 0.14 -0.04 1.90 2.30 1j3gA6 ARG 175 HB3 0.13 0.01 0.09 -0.04 1.80 1.99 1j3gA6 ARG 175 HG2 0.12 0.04 0.04 -0.04 1.67 1.83 1j3gA6 ARG 175 HG3 0.18 -0.06 -0.00 -0.04 1.67 1.75 1j3gA6 ARG 175 HD2 0.07 -0.07 -0.10 -0.04 3.22 3.08 1j3gA6 ARG 175 HD3 0.03 0.07 -0.24 -0.04 3.22 3.04 1j3gA6 ALA 176 H -0.05 0.38 -0.30 -0.55 8.40 7.89 1j3gA6 ALA 176 HA -0.04 0.02 0.41 -0.75 4.34 3.97 1j3gA6 ALA 176 HB3 -0.05 -0.01 0.05 -0.04 1.41 1.36 1j3gA6 LEU 177 H -0.19 0.38 -0.22 -0.55 8.37 7.80 1j3gA6 LEU 177 HA -0.12 -0.02 0.55 -0.75 4.35 4.01 1j3gA6 LEU 177 HB2 -0.28 0.12 0.16 -0.04 1.64 1.61 1j3gA6 LEU 177 HB3 -0.17 -0.07 -0.06 -0.04 1.64 1.30 1j3gA6 LEU 177 HG -0.11 -0.00 -0.00 -0.04 1.64 1.48 1j3gA6 LEU 177 HD13 -0.11 -0.04 -0.12 -0.04 0.93 0.62 1j3gA6 LEU 177 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1j3gA6 VAL 178 H -0.36 0.40 -0.06 -0.55 8.24 7.67 1j3gA6 VAL 178 HA -0.20 -0.02 0.45 -0.75 4.13 3.60 1j3gA6 VAL 178 HB -0.32 0.08 0.05 -0.04 2.12 1.89 1j3gA6 VAL 178 HG13 -0.05 0.00 -0.00 -0.04 0.97 0.88 1j3gA6 VAL 178 HG23 -0.74 -0.01 0.01 -0.04 0.95 0.16 1j3gA6 THR 179 H -0.13 0.01 0.08 -0.55 8.28 7.69 1j3gA6 THR 179 HA -0.15 0.11 0.39 -0.75 4.39 3.99 1j3gA6 THR 179 HB -0.04 -0.04 0.11 -0.04 4.32 4.30 1j3gA6 THR 179 HG23 0.04 -0.01 -0.21 -0.04 1.22 1.01 1j3gA6 PRO 180 HA -0.01 0.21 0.32 -0.51 4.44 4.46 1j3gA6 PRO 180 HB2 0.00 -0.06 0.19 -0.04 2.28 2.37 1j3gA6 PRO 180 HB3 -0.02 0.15 0.13 -0.04 2.02 2.24 1j3gA6 PRO 180 HG2 0.02 0.04 0.06 -0.04 2.03 2.11 1j3gA6 PRO 180 HG3 0.00 -0.01 0.10 -0.04 2.03 2.09 1j3gA6 PRO 180 HD2 -0.00 0.10 0.11 -0.04 3.68 3.85 1j3gA6 PRO 180 HD3 -0.05 0.22 0.20 -0.04 3.65 3.97 1j3gA6 SER 181 H 0.02 0.68 -0.34 -0.55 8.46 8.28 1j3gA6 SER 181 HA 0.05 0.04 0.17 -0.75 4.49 3.99 1j3gA6 SER 181 HB2 0.04 0.04 -0.06 -0.04 3.95 3.92 1j3gA6 SER 181 HB3 0.03 0.11 0.05 -0.04 3.93 4.07 1j3gA6 SER 182 H 0.05 0.07 -0.63 -0.55 8.46 7.41 1j3gA6 SER 182 HA 0.05 0.03 0.45 -0.75 4.49 4.27 1j3gA6 SER 182 HB2 0.03 0.18 -0.37 -0.04 3.95 3.75 1j3gA6 SER 182 HB3 0.04 -0.01 -0.02 -0.04 3.93 3.90 1j3gA6 HIS 183 H 0.09 0.25 -0.04 -0.55 8.41 8.16 1j3gA6 HIS 183 HA 0.00 0.07 0.43 -0.75 4.63 4.37 1j3gA6 HIS 183 HB2 0.00 0.10 -0.12 -0.04 3.26 3.20 1j3gA6 HIS 183 HB3 0.01 -0.05 -0.02 -0.04 3.20 3.09 1j3gA6 HIS 183 HD2 -0.00 -0.01 -0.18 -0.04 6.97 6.73 1j3gA6 HIS 183 HE1 -0.01 -0.02 -0.01 -0.04 7.75 7.67 1j3gA6 LYS 184 H -0.28 0.32 0.17 -0.55 8.42 8.07 1j3gA6 LYS 184 HA -0.10 0.14 0.51 -0.75 4.32 4.12 1j3gA6 LYS 184 HB2 -0.03 -0.02 -0.20 -0.04 1.87 1.57 1j3gA6 LYS 184 HB3 -0.07 -0.02 -0.07 -0.04 1.79 1.59 1j3gA6 LYS 184 HG2 -0.05 -0.04 0.17 -0.04 1.46 1.50 1j3gA6 LYS 184 HG3 -0.02 0.03 0.09 -0.04 1.46 1.52 1j3gA6 LYS 184 HD2 -0.01 0.12 0.01 -0.04 1.69 1.76 1j3gA6 LYS 184 HD3 -0.02 -0.10 -0.05 -0.04 1.68 1.48 1j3gA6 LYS 184 HE2 -0.04 -0.05 -0.18 -0.04 2.99 2.68 1j3gA6 LYS 184 HE3 -0.03 0.04 -0.05 -0.04 2.99 2.91 1j3gA6 GLU 185 H -0.08 0.27 0.18 -0.55 8.60 8.42 1j3gA6 GLU 185 HA -0.09 0.14 0.48 -0.75 4.29 4.06 1j3gA6 GLU 185 HB2 -0.06 -0.10 0.18 -0.04 2.09 2.08 1j3gA6 GLU 185 HB3 -0.12 0.10 -0.06 -0.04 1.99 1.87 1j3gA6 GLU 185 HG2 -0.06 0.01 -0.07 -0.04 2.34 2.18 1j3gA6 GLU 185 HG3 -0.05 -0.04 -0.12 -0.04 2.34 2.09 1j3gA6 MET 186 H -0.04 0.14 0.11 -0.55 8.47 8.12 1j3gA6 MET 186 HA -0.03 0.03 0.40 -0.75 4.52 4.16 1j3gA6 MET 186 HB2 -0.03 0.03 0.08 -0.04 2.15 2.18 1j3gA6 MET 186 HB3 -0.03 -0.03 -0.04 -0.04 2.03 1.88 1j3gA6 MET 186 HG2 -0.03 0.03 -0.01 -0.04 2.63 2.58 1j3gA6 MET 186 HG3 -0.02 0.01 -0.15 -0.04 2.56 2.36 1j3gA6 MET 186 HE3 -0.02 -0.00 0.03 -0.04 2.10 2.07 1j3gA6 THR 187 H -0.03 0.08 0.08 -0.55 8.28 7.86 1j3gA6 THR 187 HA -0.02 0.11 0.28 -0.75 4.39 4.01 1j3gA6 THR 187 HB -0.02 -0.01 0.03 -0.04 4.32 4.29 1j3gA6 THR 187 HG23 -0.01 -0.00 0.06 -0.04 1.22 1.23