============================================================================= 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 7.031 -13.396 -11.133 -99.200 -91.000 TRP6 7 1.020 8.237 -11.661 -10.012 -99.200 -91.000 HIS 18 0.900 13.102 -8.401 5.853 -99.200 -91.000 TYR 19 0.840 9.086 -13.346 -0.098 -99.200 -91.000 HIS 34 0.900 -1.609 2.807 2.813 -99.200 -91.000 PHE 43 1.000 10.579 7.821 -1.455 -99.200 -91.000 TRP 47 1.040 12.619 9.325 8.745 -99.200 -91.000 TRP6 47 1.020 11.968 8.186 10.749 -99.200 -91.000 PHE 52 1.000 13.444 -2.158 3.476 -99.200 -91.000 HIS 61 0.900 5.173 7.920 12.897 -99.200 -91.000 TYR 63 0.840 2.433 2.071 11.933 -99.200 -91.000 PHE 64 1.000 9.318 5.699 9.001 -99.200 -91.000 HIS 69 0.900 10.787 -2.731 17.276 -99.200 -91.000 HIS 75 0.900 1.403 -8.872 -1.417 -99.200 -91.000 TYR 87 0.840 9.754 -3.426 -3.359 -99.200 -91.000 PHE 90 1.000 1.106 -11.370 -7.519 -99.200 -91.000 TRP 95 1.040 2.145 -6.623 8.950 -99.200 -91.000 TRP6 95 1.020 3.689 -5.115 9.991 -99.200 -91.000 HIS 96 0.900 -0.068 -3.051 2.018 -99.200 -91.000 TYR 102 0.840 -14.378 -0.092 2.233 -99.200 -91.000 PHE 111 1.000 -6.575 -10.429 6.659 -99.200 -91.000 TYR 125 0.840 0.232 11.702 -4.493 -99.200 -91.000 TYR 130 0.840 -5.661 9.276 -9.851 -99.200 -91.000 TYR 144 0.840 -7.440 -14.159 -6.040 -99.200 -91.000 HIS 154 0.900 -3.480 1.467 6.324 -99.200 -91.000 PHE 169 1.000 -6.847 6.882 -5.199 -99.200 -91.000 TRP 171 1.040 -11.703 8.528 -2.537 -99.200 -91.000 TRP6 171 1.020 -10.943 6.258 -2.619 -99.200 -91.000 PHE 174 1.000 -9.232 3.514 -8.050 -99.200 -91.000 HIS 183 0.900 -13.711 -3.332 -19.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3gA12 MET 1 HA 0.04 -0.17 0.02 -0.75 4.52 3.66 1j3gA12 MET 1 HB2 0.04 -0.02 0.14 -0.04 2.15 2.27 1j3gA12 MET 1 HB3 0.04 0.05 0.01 -0.04 2.03 2.09 1j3gA12 MET 1 HG2 0.03 -0.05 0.03 -0.04 2.63 2.60 1j3gA12 MET 1 HG3 0.03 -0.15 0.11 -0.04 2.56 2.50 1j3gA12 MET 1 HE3 0.04 0.01 0.05 -0.04 2.10 2.16 1j3gA12 LEU 2 H 0.04 -0.02 0.02 -0.55 8.37 7.86 1j3gA12 LEU 2 HA 0.04 0.04 0.41 -0.75 4.35 4.09 1j3gA12 LEU 2 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 1j3gA12 LEU 2 HB3 0.03 -0.09 0.05 -0.04 1.64 1.59 1j3gA12 LEU 2 HG 0.02 -0.02 0.01 -0.04 1.64 1.61 1j3gA12 LEU 2 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 1j3gA12 LEU 2 HD23 0.03 -0.03 -0.38 -0.04 0.89 0.47 1j3gA12 LEU 3 H 0.04 0.10 0.19 -0.55 8.37 8.15 1j3gA12 LEU 3 HA 0.14 0.09 0.76 -0.75 4.35 4.59 1j3gA12 LEU 3 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 1j3gA12 LEU 3 HB3 0.25 0.14 -0.04 -0.04 1.64 1.94 1j3gA12 LEU 3 HG 0.09 0.11 -0.01 -0.04 1.64 1.79 1j3gA12 LEU 3 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 1j3gA12 LEU 3 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 1j3gA12 ASP 4 H 0.15 0.50 0.28 -0.55 8.40 8.78 1j3gA12 ASP 4 HA 0.07 0.13 0.76 -0.75 4.63 4.83 1j3gA12 ASP 4 HB2 0.05 0.07 -0.20 -0.04 2.71 2.60 1j3gA12 ASP 4 HB3 0.08 0.03 -0.03 -0.04 2.70 2.73 1j3gA12 GLU 5 H 0.07 0.17 0.12 -0.55 8.60 8.42 1j3gA12 GLU 5 HA 0.08 0.05 0.33 -0.75 4.29 3.99 1j3gA12 GLU 5 HB2 0.10 0.05 -0.18 -0.04 2.09 2.03 1j3gA12 GLU 5 HB3 0.10 0.03 0.16 -0.04 1.99 2.24 1j3gA12 GLU 5 HG2 0.05 -0.04 0.02 -0.04 2.34 2.33 1j3gA12 GLU 5 HG3 0.05 0.01 -0.01 -0.04 2.34 2.36 1j3gA12 GLY 6 H 0.13 0.08 -0.33 -0.55 8.43 7.76 1j3gA12 GLY 6 HA2 0.19 0.02 0.23 -0.51 4.01 3.94 1j3gA12 GLY 6 HA3 0.03 0.04 0.32 -0.51 4.01 3.90 1j3gA12 TRP 7 H 0.25 0.56 -0.30 -0.55 7.97 7.93 1j3gA12 TRP 7 HA -0.29 0.11 0.75 -0.75 4.62 4.43 1j3gA12 TRP 7 HB2 -0.02 0.08 -0.10 -0.04 3.23 3.14 1j3gA12 TRP 7 HB3 -0.03 0.02 -0.09 -0.04 3.23 3.09 1j3gA12 TRP 7 HD1 -0.05 0.11 -0.11 -0.04 7.22 7.12 1j3gA12 TRP 7 HE1 -0.05 -0.03 -0.03 -0.04 10.20 10.05 1j3gA12 TRP 7 HE3 -0.08 -0.01 0.03 -0.04 7.59 7.50 1j3gA12 TRP 7 HZ2 -0.03 -0.02 -0.01 -0.04 7.44 7.34 1j3gA12 TRP 7 HZ3 -0.07 -0.01 -0.07 -0.04 7.13 6.94 1j3gA12 TRP 7 HH2 -0.04 -0.05 -0.07 -0.04 7.19 6.99 1j3gA12 LEU 8 H 0.45 0.16 0.05 -0.55 8.37 8.48 1j3gA12 LEU 8 HA 0.23 0.12 0.79 -0.75 4.35 4.74 1j3gA12 LEU 8 HB2 0.31 -0.05 -0.07 -0.04 1.64 1.79 1j3gA12 LEU 8 HB3 0.23 -0.07 -0.04 -0.04 1.64 1.72 1j3gA12 LEU 8 HG 0.15 0.05 -0.04 -0.04 1.64 1.76 1j3gA12 LEU 8 HD13 0.13 -0.04 -0.11 -0.04 0.93 0.87 1j3gA12 LEU 8 HD23 0.11 0.03 -0.32 -0.04 0.89 0.67 1j3gA12 ALA 9 H 0.13 0.46 -0.02 -0.55 8.40 8.42 1j3gA12 ALA 9 HA 0.07 -0.01 0.55 -0.75 4.34 4.19 1j3gA12 ALA 9 HB3 0.06 -0.00 -0.02 -0.04 1.41 1.41 1j3gA12 GLU 10 H 0.02 0.02 0.10 -0.55 8.60 8.20 1j3gA12 GLU 10 HA 0.01 -0.07 0.39 -0.75 4.29 3.86 1j3gA12 GLU 10 HB2 0.03 0.11 0.06 -0.04 2.09 2.25 1j3gA12 GLU 10 HB3 0.02 -0.02 0.16 -0.04 1.99 2.11 1j3gA12 GLU 10 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1j3gA12 GLU 10 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1j3gA12 ALA 11 H 0.03 0.21 0.07 -0.55 8.40 8.16 1j3gA12 ALA 11 HA 0.04 0.05 0.33 -0.75 4.34 4.01 1j3gA12 ALA 11 HB3 0.09 0.07 -0.24 -0.04 1.41 1.29 1j3gA12 ARG 12 H 0.03 0.59 0.33 -0.55 8.46 8.85 1j3gA12 ARG 12 HA -0.01 0.05 0.69 -0.75 4.34 4.31 1j3gA12 ARG 12 HB2 -0.01 -0.03 0.11 -0.04 1.90 1.94 1j3gA12 ARG 12 HB3 -0.00 -0.02 0.20 -0.04 1.80 1.94 1j3gA12 ARG 12 HG2 -0.06 -0.02 -0.24 -0.04 1.67 1.32 1j3gA12 ARG 12 HG3 -0.04 0.07 -0.01 -0.04 1.67 1.65 1j3gA12 ARG 12 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 1j3gA12 ARG 12 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.15 1j3gA12 ARG 13 H -0.03 0.12 0.26 -0.55 8.46 8.26 1j3gA12 ARG 13 HA 0.11 0.19 0.80 -0.75 4.34 4.69 1j3gA12 ARG 13 HB2 0.15 -0.00 0.03 -0.04 1.90 2.04 1j3gA12 ARG 13 HB3 0.04 0.06 0.04 -0.04 1.80 1.89 1j3gA12 ARG 13 HG2 -0.10 -0.06 0.20 -0.04 1.67 1.68 1j3gA12 ARG 13 HG3 -0.17 -0.00 0.01 -0.04 1.67 1.46 1j3gA12 ARG 13 HD2 -0.57 0.02 0.04 -0.04 3.22 2.66 1j3gA12 ARG 13 HD3 -0.19 0.04 0.10 -0.04 3.22 3.13 1j3gA12 VAL 14 H -0.04 0.67 0.22 -0.55 8.24 8.53 1j3gA12 VAL 14 HA -0.10 0.16 0.79 -0.75 4.13 4.23 1j3gA12 VAL 14 HB -1.26 -0.01 0.12 -0.04 2.12 0.92 1j3gA12 VAL 14 HG13 -0.18 -0.01 -0.06 -0.04 0.97 0.67 1j3gA12 VAL 14 HG23 -0.30 0.03 -0.31 -0.04 0.95 0.32 1j3gA12 PRO 15 HA 0.22 -0.01 0.59 -0.51 4.44 4.73 1j3gA12 PRO 15 HB2 0.17 0.03 0.01 -0.04 2.28 2.45 1j3gA12 PRO 15 HB3 0.33 0.02 0.09 -0.04 2.02 2.41 1j3gA12 PRO 15 HG2 0.07 0.03 0.12 -0.04 2.03 2.22 1j3gA12 PRO 15 HG3 0.08 0.02 0.05 -0.04 2.03 2.14 1j3gA12 PRO 15 HD2 0.02 0.15 0.11 -0.04 3.68 3.91 1j3gA12 PRO 15 HD3 0.11 0.07 -0.15 -0.04 3.65 3.63 1j3gA12 SER 16 H 0.25 0.16 0.22 -0.55 8.46 8.54 1j3gA12 SER 16 HA 0.07 0.17 0.64 -0.75 4.49 4.61 1j3gA12 SER 16 HB2 0.18 0.07 -0.08 -0.04 3.95 4.08 1j3gA12 SER 16 HB3 0.30 -0.01 0.10 -0.04 3.93 4.27 1j3gA12 PRO 17 HA -1.21 0.13 0.60 -0.51 4.44 3.45 1j3gA12 PRO 17 HB2 -0.17 0.04 0.22 -0.04 2.28 2.32 1j3gA12 PRO 17 HB3 -0.17 0.01 0.11 -0.04 2.02 1.92 1j3gA12 PRO 17 HG2 -0.06 0.06 0.12 -0.04 2.03 2.11 1j3gA12 PRO 17 HG3 -0.03 0.02 0.08 -0.04 2.03 2.06 1j3gA12 PRO 17 HD2 -0.01 0.14 0.12 -0.04 3.68 3.89 1j3gA12 PRO 17 HD3 -0.00 0.10 0.02 -0.04 3.65 3.73 1j3gA12 HIS 18 H -0.24 0.60 -0.15 -0.55 8.41 8.09 1j3gA12 HIS 18 HA -0.10 0.15 0.70 -0.75 4.63 4.63 1j3gA12 HIS 18 HB2 -0.01 -0.03 -0.12 -0.04 3.26 3.06 1j3gA12 HIS 18 HB3 0.06 0.00 0.07 -0.04 3.20 3.29 1j3gA12 HIS 18 HD2 -0.00 0.05 0.15 -0.04 6.97 7.12 1j3gA12 HIS 18 HE1 -0.07 0.05 0.06 -0.04 7.75 7.75 1j3gA12 TYR 19 H -0.26 0.01 -0.08 -0.55 8.29 7.41 1j3gA12 TYR 19 HA 0.03 0.07 0.45 -0.75 4.56 4.36 1j3gA12 TYR 19 HB2 0.03 -0.04 -0.06 -0.04 3.06 2.95 1j3gA12 TYR 19 HB3 0.05 0.29 0.11 -0.04 2.98 3.38 1j3gA12 TYR 19 HD2 0.07 -0.01 0.05 -0.04 7.15 7.22 1j3gA12 TYR 19 HE2 0.07 -0.10 0.10 -0.04 6.85 6.88 1j3gA12 ASP 20 H 0.13 0.45 0.13 -0.55 8.40 8.56 1j3gA12 ASP 20 HA -0.07 0.12 0.47 -0.75 4.63 4.40 1j3gA12 ASP 20 HB2 0.06 0.15 -0.25 -0.04 2.71 2.62 1j3gA12 ASP 20 HB3 -0.12 -0.12 -0.11 -0.04 2.70 2.31 1j3gA12 CYS 21 H -0.09 0.22 0.01 -0.55 8.50 8.10 1j3gA12 CYS 21 HA 0.01 0.04 0.50 -0.75 4.58 4.37 1j3gA12 CYS 21 HB2 -0.03 -0.02 -0.02 -0.04 2.97 2.87 1j3gA12 CYS 21 HB3 -0.01 -0.02 -0.06 -0.04 2.97 2.83 1j3gA12 ARG 22 H 0.01 0.30 0.14 -0.55 8.46 8.36 1j3gA12 ARG 22 HA -0.04 0.18 0.57 -0.75 4.34 4.29 1j3gA12 ARG 22 HB2 0.07 -0.05 -0.20 -0.04 1.90 1.67 1j3gA12 ARG 22 HB3 0.00 0.05 0.02 -0.04 1.80 1.83 1j3gA12 ARG 22 HG2 -0.09 -0.00 -0.11 -0.04 1.67 1.42 1j3gA12 ARG 22 HG3 -0.19 0.15 -0.17 -0.04 1.67 1.43 1j3gA12 ARG 22 HD2 -0.31 0.04 -0.22 -0.04 3.22 2.69 1j3gA12 ARG 22 HD3 -0.06 -0.18 -0.47 -0.04 3.22 2.47 1j3gA12 PRO 23 HA -0.02 0.10 0.59 -0.51 4.44 4.61 1j3gA12 PRO 23 HB2 -0.01 0.01 0.12 -0.04 2.28 2.36 1j3gA12 PRO 23 HB3 -0.01 0.02 0.09 -0.04 2.02 2.08 1j3gA12 PRO 23 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 1j3gA12 PRO 23 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1j3gA12 PRO 23 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 1j3gA12 PRO 23 HD3 -0.02 0.14 0.10 -0.04 3.65 3.83 1j3gA12 ASP 24 H -0.03 0.50 0.26 -0.55 8.40 8.58 1j3gA12 ASP 24 HA -0.16 0.08 0.52 -0.75 4.63 4.32 1j3gA12 ASP 24 HB2 -0.06 0.03 -0.17 -0.04 2.71 2.47 1j3gA12 ASP 24 HB3 -0.46 -0.05 -0.04 -0.04 2.70 2.10 1j3gA12 ASP 25 H -0.38 0.19 -0.02 -0.55 8.40 7.65 1j3gA12 ASP 25 HA -0.18 0.13 0.66 -0.75 4.63 4.48 1j3gA12 ASP 25 HB2 -0.11 -0.05 0.03 -0.04 2.71 2.53 1j3gA12 ASP 25 HB3 -0.10 0.02 0.02 -0.04 2.70 2.60 1j3gA12 GLU 26 H -0.22 0.35 0.13 -0.55 8.60 8.32 1j3gA12 GLU 26 HA -0.12 0.13 0.55 -0.75 4.29 4.09 1j3gA12 GLU 26 HB2 -0.44 -0.06 -0.10 -0.04 2.09 1.45 1j3gA12 GLU 26 HB3 0.12 0.07 -0.13 -0.04 1.99 2.01 1j3gA12 GLU 26 HG2 0.02 -0.15 0.13 -0.04 2.34 2.31 1j3gA12 GLU 26 HG3 0.01 0.01 0.10 -0.04 2.34 2.41 1j3gA12 ASN 27 H -0.04 0.12 0.09 -0.55 8.53 8.15 1j3gA12 ASN 27 HA -0.14 0.12 0.50 -0.75 4.76 4.48 1j3gA12 ASN 27 HB2 -0.08 -0.02 0.08 -0.04 2.88 2.82 1j3gA12 ASN 27 HB3 -0.06 -0.02 0.10 -0.04 2.79 2.77 1j3gA12 ASN 27 HD21 -0.07 -0.03 -0.21 -0.04 7.03 6.68 1j3gA12 ASN 27 HD22 -0.14 0.03 -0.21 -0.04 7.74 7.38 1j3gA12 PRO 28 HA 0.03 0.10 0.36 -0.51 4.44 4.41 1j3gA12 PRO 28 HB2 -0.04 -0.13 0.08 -0.04 2.28 2.15 1j3gA12 PRO 28 HB3 0.03 0.16 0.04 -0.04 2.02 2.21 1j3gA12 PRO 28 HG2 -0.35 0.04 0.17 -0.04 2.03 1.85 1j3gA12 PRO 28 HG3 -0.08 0.03 0.10 -0.04 2.03 2.04 1j3gA12 PRO 28 HD2 -0.43 0.05 0.20 -0.04 3.68 3.46 1j3gA12 PRO 28 HD3 -0.13 0.26 0.32 -0.04 3.65 4.07 1j3gA12 SER 29 H 0.00 0.25 -0.09 -0.55 8.46 8.08 1j3gA12 SER 29 HA 0.04 0.08 0.37 -0.75 4.49 4.23 1j3gA12 SER 29 HB2 -0.01 0.18 -0.22 -0.04 3.95 3.86 1j3gA12 SER 29 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.78 1j3gA12 LEU 30 H 0.03 0.26 -0.10 -0.55 8.37 8.02 1j3gA12 LEU 30 HA 0.02 0.15 0.31 -0.75 4.35 4.08 1j3gA12 LEU 30 HB2 0.02 0.17 -0.07 -0.04 1.64 1.73 1j3gA12 LEU 30 HB3 -0.01 -0.13 -0.09 -0.04 1.64 1.37 1j3gA12 LEU 30 HG -0.04 -0.00 -0.18 -0.04 1.64 1.37 1j3gA12 LEU 30 HD13 -0.09 -0.00 -0.42 -0.04 0.93 0.37 1j3gA12 LEU 30 HD23 -0.02 0.03 -0.18 -0.04 0.89 0.68 1j3gA12 LEU 31 H -0.01 0.59 0.16 -0.55 8.37 8.56 1j3gA12 LEU 31 HA 0.01 -0.02 0.82 -0.75 4.35 4.41 1j3gA12 LEU 31 HB2 0.05 -0.02 0.06 -0.04 1.64 1.69 1j3gA12 LEU 31 HB3 0.05 0.24 0.31 -0.04 1.64 2.20 1j3gA12 LEU 31 HG 0.16 0.01 -0.03 -0.04 1.64 1.73 1j3gA12 LEU 31 HD13 -0.01 -0.02 -0.25 -0.04 0.93 0.61 1j3gA12 LEU 31 HD23 -0.01 0.01 0.00 -0.04 0.89 0.85 1j3gA12 VAL 32 H -0.01 0.16 0.32 -0.55 8.24 8.16 1j3gA12 VAL 32 HA -0.13 0.24 0.82 -0.75 4.13 4.30 1j3gA12 VAL 32 HB 0.15 0.16 0.14 -0.04 2.12 2.53 1j3gA12 VAL 32 HG13 -0.26 0.01 -0.11 -0.04 0.97 0.57 1j3gA12 VAL 32 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 1j3gA12 VAL 33 H -0.20 0.70 0.45 -0.55 8.24 8.64 1j3gA12 VAL 33 HA -0.42 0.03 0.67 -0.75 4.13 3.66 1j3gA12 VAL 33 HB -0.40 0.09 0.06 -0.04 2.12 1.83 1j3gA12 VAL 33 HG13 -1.74 -0.04 -0.14 -0.04 0.97 -0.98 1j3gA12 VAL 33 HG23 -0.88 0.01 -0.22 -0.04 0.95 -0.19 1j3gA12 HIS 34 H -0.30 0.25 0.17 -0.55 8.41 7.98 1j3gA12 HIS 34 HA -0.28 -0.01 0.23 -0.75 4.63 3.81 1j3gA12 HIS 34 HB2 -0.27 0.01 -0.01 -0.04 3.26 2.96 1j3gA12 HIS 34 HB3 -0.40 0.08 0.26 -0.04 3.20 3.11 1j3gA12 HIS 34 HD2 -0.19 0.02 -0.19 -0.04 6.97 6.57 1j3gA12 HIS 34 HE1 0.04 0.12 -0.02 -0.04 7.75 7.85 1j3gA12 ASN 35 H -0.10 0.17 0.06 -0.55 8.53 8.12 1j3gA12 ASN 35 HA -0.13 0.32 0.83 -0.75 4.76 5.04 1j3gA12 ASN 35 HB2 0.02 0.03 0.07 -0.04 2.88 2.95 1j3gA12 ASN 35 HB3 -0.01 0.04 0.19 -0.04 2.79 2.97 1j3gA12 ASN 35 HD21 -0.05 0.01 -0.44 -0.04 7.03 6.51 1j3gA12 ASN 35 HD22 -0.01 0.22 -0.39 -0.04 7.74 7.52 1j3gA12 ILE 36 H -0.20 0.42 0.35 -0.55 8.25 8.27 1j3gA12 ILE 36 HA -0.14 0.15 0.65 -0.75 4.18 4.09 1j3gA12 ILE 36 HB -0.39 0.03 -0.08 -0.04 1.89 1.41 1j3gA12 ILE 36 HG12 -0.02 -0.01 -0.46 -0.04 1.49 0.95 1j3gA12 ILE 36 HG13 0.10 0.03 -0.13 -0.04 1.21 1.17 1j3gA12 ILE 36 HG23 -0.09 0.01 -0.17 -0.04 0.93 0.63 1j3gA12 ILE 36 HD13 -0.12 0.01 0.05 -0.04 0.88 0.77 1j3gA12 SER 37 H -0.15 0.43 0.07 -0.55 8.46 8.27 1j3gA12 SER 37 HA 0.09 0.04 0.47 -0.75 4.49 4.33 1j3gA12 SER 37 HB2 -0.17 0.23 0.09 -0.04 3.95 4.06 1j3gA12 SER 37 HB3 -0.23 -0.04 0.11 -0.04 3.93 3.73 1j3gA12 LEU 38 H 0.11 0.14 0.01 -0.55 8.37 8.08 1j3gA12 LEU 38 HA 0.13 0.15 0.68 -0.75 4.35 4.56 1j3gA12 LEU 38 HB2 -0.00 -0.05 -0.33 -0.04 1.64 1.22 1j3gA12 LEU 38 HB3 0.03 0.01 -0.06 -0.04 1.64 1.58 1j3gA12 LEU 38 HG 0.09 -0.00 -0.09 -0.04 1.64 1.59 1j3gA12 LEU 38 HD13 0.29 0.00 -0.25 -0.04 0.93 0.93 1j3gA12 LEU 38 HD23 0.12 0.00 0.03 -0.04 0.89 1.00 1j3gA12 PRO 39 HA -0.19 0.25 0.54 -0.51 4.44 4.53 1j3gA12 PRO 39 HB2 -0.54 0.04 -0.07 -0.04 2.28 1.67 1j3gA12 PRO 39 HB3 -0.42 0.08 0.01 -0.04 2.02 1.64 1j3gA12 PRO 39 HG2 -0.16 -0.05 -0.02 -0.04 2.03 1.75 1j3gA12 PRO 39 HG3 -0.57 0.08 -0.05 -0.04 2.03 1.45 1j3gA12 PRO 39 HD2 -0.01 -0.09 0.14 -0.04 3.68 3.68 1j3gA12 PRO 39 HD3 -0.08 0.17 0.04 -0.04 3.65 3.74 1j3gA12 PRO 40 HA -0.01 0.01 0.04 -0.51 4.44 3.97 1j3gA12 PRO 40 HB2 -0.10 0.05 0.03 -0.04 2.28 2.22 1j3gA12 PRO 40 HB3 -0.24 -0.00 -0.06 -0.04 2.02 1.67 1j3gA12 PRO 40 HG2 -0.19 0.06 -0.08 -0.04 2.03 1.78 1j3gA12 PRO 40 HG3 -0.62 0.09 -0.00 -0.04 2.03 1.45 1j3gA12 PRO 40 HD2 -0.66 0.11 0.11 -0.04 3.68 3.21 1j3gA12 PRO 40 HD3 -2.07 0.20 0.14 -0.04 3.65 1.88 1j3gA12 GLY 41 H 0.07 0.08 -0.74 -0.55 8.43 7.30 1j3gA12 GLY 41 HA2 0.09 0.05 0.27 -0.51 4.01 3.92 1j3gA12 GLY 41 HA3 0.07 -0.01 0.20 -0.51 4.01 3.75 1j3gA12 GLU 42 H -0.17 0.14 -0.19 -0.55 8.60 7.83 1j3gA12 GLU 42 HA -0.06 0.15 0.44 -0.75 4.29 4.06 1j3gA12 GLU 42 HB2 -0.28 -0.08 0.02 -0.04 2.09 1.71 1j3gA12 GLU 42 HB3 -0.13 -0.02 -0.05 -0.04 1.99 1.75 1j3gA12 GLU 42 HG2 -0.06 0.27 0.02 -0.04 2.34 2.53 1j3gA12 GLU 42 HG3 -0.09 -0.09 -0.36 -0.04 2.34 1.76 1j3gA12 PHE 43 H 0.05 0.37 0.08 -0.55 8.34 8.28 1j3gA12 PHE 43 HA 0.02 0.03 0.42 -0.75 4.62 4.35 1j3gA12 PHE 43 HB2 0.05 0.02 -0.18 -0.04 3.15 2.99 1j3gA12 PHE 43 HB3 0.06 -0.21 0.01 -0.04 3.06 2.88 1j3gA12 PHE 43 HD2 0.03 -0.06 -0.05 -0.04 7.28 7.16 1j3gA12 PHE 43 HE2 0.00 -0.07 -0.03 -0.04 7.38 7.24 1j3gA12 PHE 43 HZ -0.00 -0.02 -0.09 -0.04 7.32 7.17 1j3gA12 GLY 44 H 0.27 0.15 0.13 -0.55 8.43 8.42 1j3gA12 GLY 44 HA2 0.10 0.22 0.72 -0.51 4.01 4.54 1j3gA12 GLY 44 HA3 0.10 0.05 0.30 -0.51 4.01 3.95 1j3gA12 GLY 45 H 0.17 0.04 -0.07 -0.55 8.43 8.02 1j3gA12 GLY 45 HA2 0.08 0.23 0.71 -0.51 4.01 4.52 1j3gA12 GLY 45 HA3 0.08 -0.01 0.30 -0.51 4.01 3.87 1j3gA12 PRO 46 HA 0.07 0.07 0.14 -0.51 4.44 4.22 1j3gA12 PRO 46 HB2 -0.04 0.03 0.05 -0.04 2.28 2.29 1j3gA12 PRO 46 HB3 0.01 0.09 0.05 -0.04 2.02 2.14 1j3gA12 PRO 46 HG2 -0.06 0.02 -0.02 -0.04 2.03 1.93 1j3gA12 PRO 46 HG3 -0.02 0.09 0.05 -0.04 2.03 2.12 1j3gA12 PRO 46 HD2 0.06 0.07 0.20 -0.04 3.68 3.97 1j3gA12 PRO 46 HD3 0.04 0.34 0.23 -0.04 3.65 4.23 1j3gA12 TRP 47 H 0.27 0.14 -0.44 -0.55 7.97 7.40 1j3gA12 TRP 47 HA -0.13 0.08 0.51 -0.75 4.62 4.33 1j3gA12 TRP 47 HB2 0.02 -0.01 0.03 -0.04 3.23 3.24 1j3gA12 TRP 47 HB3 -0.01 0.09 -0.14 -0.04 3.23 3.13 1j3gA12 TRP 47 HD1 -0.02 -0.02 -0.01 -0.04 7.22 7.14 1j3gA12 TRP 47 HE1 -0.02 0.03 0.02 -0.04 10.20 10.18 1j3gA12 TRP 47 HE3 -1.32 0.04 -0.00 -0.04 7.59 6.26 1j3gA12 TRP 47 HZ2 -0.09 -0.05 0.13 -0.04 7.44 7.39 1j3gA12 TRP 47 HZ3 -0.82 0.05 0.01 -0.04 7.13 6.33 1j3gA12 TRP 47 HH2 -0.24 -0.15 0.26 -0.04 7.19 7.01 1j3gA12 ILE 48 H 0.26 0.21 -0.15 -0.55 8.25 8.02 1j3gA12 ILE 48 HA 0.37 0.17 0.37 -0.75 4.18 4.34 1j3gA12 ILE 48 HB 0.20 -0.03 -0.06 -0.04 1.89 1.96 1j3gA12 ILE 48 HG12 0.05 -0.05 -0.06 -0.04 1.49 1.38 1j3gA12 ILE 48 HG13 0.15 0.00 -0.24 -0.04 1.21 1.08 1j3gA12 ILE 48 HG23 0.13 0.10 -0.45 -0.04 0.93 0.67 1j3gA12 ILE 48 HD13 0.25 0.04 -0.27 -0.04 0.88 0.86 1j3gA12 ASP 49 H 0.15 0.06 -0.28 -0.55 8.40 7.78 1j3gA12 ASP 49 HA 0.12 0.09 0.32 -0.75 4.63 4.40 1j3gA12 ASP 49 HB2 0.08 0.02 0.02 -0.04 2.71 2.79 1j3gA12 ASP 49 HB3 0.06 0.09 0.10 -0.04 2.70 2.91 1j3gA12 ALA 50 H 0.07 0.50 -0.28 -0.55 8.40 8.14 1j3gA12 ALA 50 HA 0.00 -0.05 0.21 -0.75 4.34 3.75 1j3gA12 ALA 50 HB3 -0.13 0.06 -0.06 -0.04 1.41 1.24 1j3gA12 LEU 51 H 0.20 0.42 -0.30 -0.55 8.37 8.14 1j3gA12 LEU 51 HA 0.09 0.01 0.52 -0.75 4.35 4.21 1j3gA12 LEU 51 HB2 0.29 -0.06 0.11 -0.04 1.64 1.93 1j3gA12 LEU 51 HB3 0.41 0.12 0.15 -0.04 1.64 2.27 1j3gA12 LEU 51 HG 0.09 0.03 0.04 -0.04 1.64 1.76 1j3gA12 LEU 51 HD13 0.32 -0.01 -0.02 -0.04 0.93 1.18 1j3gA12 LEU 51 HD23 -0.21 0.02 -0.22 -0.04 0.89 0.45 1j3gA12 PHE 52 H 0.45 0.37 -0.05 -0.55 8.34 8.56 1j3gA12 PHE 52 HA 0.06 0.12 0.47 -0.75 4.62 4.52 1j3gA12 PHE 52 HB2 0.07 0.00 0.12 -0.04 3.15 3.30 1j3gA12 PHE 52 HB3 0.03 -0.02 -0.01 -0.04 3.06 3.03 1j3gA12 PHE 52 HD2 0.08 0.09 0.04 -0.04 7.28 7.45 1j3gA12 PHE 52 HE2 0.13 0.07 -0.03 -0.04 7.38 7.51 1j3gA12 PHE 52 HZ 0.08 -0.07 -0.10 -0.04 7.32 7.19 1j3gA12 THR 53 H 0.16 0.60 -0.02 -0.55 8.28 8.47 1j3gA12 THR 53 HA 0.06 0.05 0.54 -0.75 4.39 4.30 1j3gA12 THR 53 HB 0.07 0.02 0.07 -0.04 4.32 4.44 1j3gA12 THR 53 HG23 0.02 -0.03 -0.03 -0.04 1.22 1.14 1j3gA12 GLY 54 H 0.04 0.28 -0.05 -0.55 8.43 8.15 1j3gA12 GLY 54 HA2 0.02 0.13 0.29 -0.51 4.01 3.94 1j3gA12 GLY 54 HA3 0.01 0.12 0.68 -0.51 4.01 4.32 1j3gA12 THR 55 H -0.01 0.14 0.23 -0.55 8.28 8.09 1j3gA12 THR 55 HA -0.04 0.22 0.77 -0.75 4.39 4.58 1j3gA12 THR 55 HB -0.09 -0.05 0.12 -0.04 4.32 4.26 1j3gA12 THR 55 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 1j3gA12 ILE 56 H -0.03 0.32 -0.16 -0.55 8.25 7.84 1j3gA12 ILE 56 HA -0.25 -0.08 0.38 -0.75 4.18 3.48 1j3gA12 ILE 56 HB -0.00 -0.05 -0.28 -0.04 1.89 1.51 1j3gA12 ILE 56 HG12 0.04 -0.02 -0.37 -0.04 1.49 1.09 1j3gA12 ILE 56 HG13 -0.08 -0.10 -0.04 -0.04 1.21 0.95 1j3gA12 ILE 56 HG23 0.04 0.04 -0.04 -0.04 0.93 0.93 1j3gA12 ILE 56 HD13 0.08 -0.01 -0.20 -0.04 0.88 0.71 1j3gA12 ASP 57 H -0.38 0.08 0.21 -0.55 8.40 7.75 1j3gA12 ASP 57 HA -0.06 0.24 0.66 -0.75 4.63 4.71 1j3gA12 ASP 57 HB2 -0.17 0.14 -0.03 -0.04 2.71 2.62 1j3gA12 ASP 57 HB3 -0.33 -0.11 0.11 -0.04 2.70 2.33 1j3gA12 PRO 58 HA 0.13 0.06 0.62 -0.51 4.44 4.73 1j3gA12 PRO 58 HB2 0.08 -0.00 0.06 -0.04 2.28 2.38 1j3gA12 PRO 58 HB3 0.08 0.03 0.12 -0.04 2.02 2.21 1j3gA12 PRO 58 HG2 0.04 0.03 0.09 -0.04 2.03 2.15 1j3gA12 PRO 58 HG3 0.06 0.07 0.06 -0.04 2.03 2.18 1j3gA12 PRO 58 HD2 0.01 0.12 0.17 -0.04 3.68 3.93 1j3gA12 PRO 58 HD3 0.05 0.20 0.08 -0.04 3.65 3.95 1j3gA12 ASN 59 H 0.23 0.51 -0.02 -0.55 8.53 8.71 1j3gA12 ASN 59 HA 0.08 0.19 0.51 -0.75 4.76 4.79 1j3gA12 ASN 59 HB2 -0.13 0.02 -0.08 -0.04 2.88 2.65 1j3gA12 ASN 59 HB3 0.16 -0.11 0.15 -0.04 2.79 2.94 1j3gA12 ASN 59 HD21 -0.06 0.00 -0.09 -0.04 7.03 6.83 1j3gA12 ASN 59 HD22 -0.03 0.00 -0.04 -0.04 7.74 7.63 1j3gA12 ALA 60 H 0.72 0.09 0.17 -0.55 8.40 8.83 1j3gA12 ALA 60 HA 0.21 0.08 0.40 -0.75 4.34 4.28 1j3gA12 ALA 60 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.41 1j3gA12 HIS 61 H -0.03 0.21 -0.14 -0.55 8.41 7.90 1j3gA12 HIS 61 HA 0.10 0.20 0.17 -0.75 4.63 4.34 1j3gA12 HIS 61 HB2 0.07 -0.01 0.13 -0.04 3.26 3.40 1j3gA12 HIS 61 HB3 0.05 0.23 0.15 -0.04 3.20 3.59 1j3gA12 HIS 61 HD2 -0.02 0.10 -0.29 -0.04 6.97 6.72 1j3gA12 HIS 61 HE1 0.06 0.07 -0.07 -0.04 7.75 7.77 1j3gA12 PRO 62 HA 0.12 0.14 0.35 -0.51 4.44 4.54 1j3gA12 PRO 62 HB2 0.12 0.06 -0.02 -0.04 2.28 2.40 1j3gA12 PRO 62 HB3 0.11 0.10 0.07 -0.04 2.02 2.25 1j3gA12 PRO 62 HG2 0.17 -0.03 0.13 -0.04 2.03 2.26 1j3gA12 PRO 62 HG3 0.11 0.10 0.07 -0.04 2.03 2.27 1j3gA12 PRO 62 HD2 0.21 0.13 0.21 -0.04 3.68 4.19 1j3gA12 PRO 62 HD3 0.14 0.22 0.09 -0.04 3.65 4.05 1j3gA12 TYR 63 H 0.45 0.18 -0.01 -0.55 8.29 8.36 1j3gA12 TYR 63 HA 0.10 0.09 0.29 -0.75 4.56 4.28 1j3gA12 TYR 63 HB2 0.07 0.04 0.10 -0.04 3.06 3.23 1j3gA12 TYR 63 HB3 0.24 -0.03 0.04 -0.04 2.98 3.19 1j3gA12 TYR 63 HD2 0.01 -0.01 -0.18 -0.04 7.15 6.93 1j3gA12 TYR 63 HE2 -0.15 0.02 -0.04 -0.04 6.85 6.64 1j3gA12 PHE 64 H 0.28 0.08 -0.37 -0.55 8.34 7.76 1j3gA12 PHE 64 HA 0.12 0.09 0.26 -0.75 4.62 4.34 1j3gA12 PHE 64 HB2 -0.53 -0.05 0.05 -0.04 3.15 2.58 1j3gA12 PHE 64 HB3 -0.18 0.01 0.07 -0.04 3.06 2.92 1j3gA12 PHE 64 HD2 -0.59 -0.01 0.00 -0.04 7.28 6.64 1j3gA12 PHE 64 HE2 -0.67 0.01 -0.03 -0.04 7.38 6.66 1j3gA12 PHE 64 HZ -0.14 -0.07 -0.12 -0.04 7.32 6.95 1j3gA12 ALA 65 H 0.17 0.15 -0.14 -0.55 8.40 8.03 1j3gA12 ALA 65 HA 0.06 0.09 0.39 -0.75 4.34 4.13 1j3gA12 ALA 65 HB3 0.07 0.02 -0.17 -0.04 1.41 1.28 1j3gA12 GLY 66 H -0.02 0.50 -0.14 -0.55 8.43 8.23 1j3gA12 GLY 66 HA2 -0.34 0.01 0.36 -0.51 4.01 3.53 1j3gA12 GLY 66 HA3 -0.12 -0.04 0.22 -0.51 4.01 3.55 1j3gA12 ILE 67 H -0.23 0.62 -0.10 -0.55 8.25 7.98 1j3gA12 ILE 67 HA 0.11 0.00 0.45 -0.75 4.18 3.98 1j3gA12 ILE 67 HB 0.27 0.03 -0.02 -0.04 1.89 2.13 1j3gA12 ILE 67 HG12 -0.13 0.07 0.09 -0.04 1.49 1.48 1j3gA12 ILE 67 HG13 0.08 0.11 0.03 -0.04 1.21 1.39 1j3gA12 ILE 67 HG23 -0.72 -0.02 -0.02 -0.04 0.93 0.12 1j3gA12 ILE 67 HD13 0.04 -0.04 -0.06 -0.04 0.88 0.78 1j3gA12 ALA 68 H -0.03 0.21 -0.30 -0.55 8.40 7.73 1j3gA12 ALA 68 HA 0.06 0.00 0.20 -0.75 4.34 3.84 1j3gA12 ALA 68 HB3 0.05 0.02 0.05 -0.04 1.41 1.48 1j3gA12 HIS 69 H -0.28 0.24 -0.44 -0.55 8.41 7.38 1j3gA12 HIS 69 HA -0.01 -0.02 0.56 -0.75 4.63 4.40 1j3gA12 HIS 69 HB2 -0.03 0.02 0.10 -0.04 3.26 3.31 1j3gA12 HIS 69 HB3 -0.03 -0.10 0.03 -0.04 3.20 3.06 1j3gA12 HIS 69 HD2 -0.00 -0.06 0.06 -0.04 6.97 6.92 1j3gA12 HIS 69 HE1 0.02 -0.08 -0.09 -0.04 7.75 7.55 1j3gA12 LEU 70 H -0.02 0.37 -0.02 -0.55 8.37 8.16 1j3gA12 LEU 70 HA -0.18 -0.07 0.49 -0.75 4.35 3.83 1j3gA12 LEU 70 HB2 -0.34 0.14 0.16 -0.04 1.64 1.55 1j3gA12 LEU 70 HB3 -0.76 -0.01 0.09 -0.04 1.64 0.91 1j3gA12 LEU 70 HG -0.26 -0.04 0.05 -0.04 1.64 1.35 1j3gA12 LEU 70 HD13 -0.03 0.00 0.05 -0.04 0.93 0.92 1j3gA12 LEU 70 HD23 -0.51 -0.03 0.02 -0.04 0.89 0.32 1j3gA12 ARG 71 H -0.27 -0.02 0.13 -0.55 8.46 7.75 1j3gA12 ARG 71 HA -0.20 0.15 0.62 -0.75 4.34 4.15 1j3gA12 ARG 71 HB2 -1.08 0.13 0.11 -0.04 1.90 1.02 1j3gA12 ARG 71 HB3 -0.47 -0.03 0.13 -0.04 1.80 1.39 1j3gA12 ARG 71 HG2 -0.29 -0.17 -0.12 -0.04 1.67 1.05 1j3gA12 ARG 71 HG3 -0.27 0.17 -0.39 -0.04 1.67 1.14 1j3gA12 ARG 71 HD2 -0.22 -0.08 0.07 -0.04 3.22 2.94 1j3gA12 ARG 71 HD3 -0.18 -0.14 0.01 -0.04 3.22 2.86 1j3gA12 VAL 72 H -0.12 0.23 0.19 -0.55 8.24 7.99 1j3gA12 VAL 72 HA 0.35 0.15 0.76 -0.75 4.13 4.64 1j3gA12 VAL 72 HB 0.20 -0.10 -0.03 -0.04 2.12 2.15 1j3gA12 VAL 72 HG13 0.25 0.04 -0.21 -0.04 0.97 1.01 1j3gA12 VAL 72 HG23 -0.03 -0.00 -0.10 -0.04 0.95 0.78 1j3gA12 SER 73 H 0.23 0.36 0.11 -0.55 8.46 8.62 1j3gA12 SER 73 HA 0.18 -0.00 0.46 -0.75 4.49 4.37 1j3gA12 SER 73 HB2 0.15 -0.13 -0.08 -0.04 3.95 3.85 1j3gA12 SER 73 HB3 0.14 0.12 0.00 -0.04 3.93 4.15 1j3gA12 ALA 74 H 0.00 0.16 0.05 -0.55 8.40 8.07 1j3gA12 ALA 74 HA -0.17 0.12 0.61 -0.75 4.34 4.15 1j3gA12 ALA 74 HB3 -0.16 -0.02 -0.09 -0.04 1.41 1.10 1j3gA12 HIS 75 H -0.09 0.01 -0.10 -0.55 8.41 7.69 1j3gA12 HIS 75 HA 0.10 0.58 0.96 -0.75 4.63 5.52 1j3gA12 HIS 75 HB2 -0.02 -0.12 0.02 -0.04 3.26 3.11 1j3gA12 HIS 75 HB3 0.12 0.09 -0.00 -0.04 3.20 3.36 1j3gA12 HIS 75 HD2 0.08 0.43 0.12 -0.04 6.97 7.57 1j3gA12 HIS 75 HE1 0.11 -0.10 -0.18 -0.04 7.75 7.54 1j3gA12 CYS 76 H 0.09 0.14 0.09 -0.55 8.50 8.27 1j3gA12 CYS 76 HA 0.15 0.33 1.09 -0.75 4.58 5.39 1j3gA12 CYS 76 HB2 0.05 0.02 0.28 -0.04 2.97 3.28 1j3gA12 CYS 76 HB3 0.08 0.01 0.06 -0.04 2.97 3.08 1j3gA12 LEU 77 H 0.13 0.80 0.21 -0.55 8.37 8.96 1j3gA12 LEU 77 HA -0.02 0.31 1.00 -0.75 4.35 4.89 1j3gA12 LEU 77 HB2 -0.01 -0.06 -0.21 -0.04 1.64 1.32 1j3gA12 LEU 77 HB3 0.16 0.02 -0.01 -0.04 1.64 1.77 1j3gA12 LEU 77 HG -0.01 0.06 -0.17 -0.04 1.64 1.49 1j3gA12 LEU 77 HD13 -0.08 -0.02 -0.13 -0.04 0.93 0.66 1j3gA12 LEU 77 HD23 0.06 -0.02 -0.16 -0.04 0.89 0.73 1j3gA12 ILE 78 H -0.02 0.54 0.42 -0.55 8.25 8.64 1j3gA12 ILE 78 HA 0.03 0.24 0.95 -0.75 4.18 4.64 1j3gA12 ILE 78 HB -0.03 -0.10 0.25 -0.04 1.89 1.96 1j3gA12 ILE 78 HG12 0.02 0.03 -0.07 -0.04 1.49 1.43 1j3gA12 ILE 78 HG13 -0.02 0.02 -0.01 -0.04 1.21 1.17 1j3gA12 ILE 78 HG23 0.01 0.03 -0.01 -0.04 0.93 0.92 1j3gA12 ILE 78 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1j3gA12 ARG 79 H 0.02 0.42 0.25 -0.55 8.46 8.59 1j3gA12 ARG 79 HA 0.00 0.11 0.65 -0.75 4.34 4.34 1j3gA12 ARG 79 HB2 -0.03 0.07 0.05 -0.04 1.90 1.94 1j3gA12 ARG 79 HB3 -0.03 -0.10 -0.02 -0.04 1.80 1.61 1j3gA12 ARG 79 HG2 -0.10 -0.11 -0.02 -0.04 1.67 1.39 1j3gA12 ARG 79 HG3 -0.16 0.03 0.06 -0.04 1.67 1.55 1j3gA12 ARG 79 HD2 -0.11 0.01 -0.06 -0.04 3.22 3.01 1j3gA12 ARG 79 HD3 -0.28 0.06 -0.02 -0.04 3.22 2.93 1j3gA12 ARG 80 H 0.04 0.37 0.28 -0.55 8.46 8.60 1j3gA12 ARG 80 HA 0.14 0.10 0.44 -0.75 4.34 4.27 1j3gA12 ARG 80 HB2 -0.10 0.07 0.00 -0.04 1.90 1.83 1j3gA12 ARG 80 HB3 0.02 0.10 0.30 -0.04 1.80 2.18 1j3gA12 ARG 80 HG2 -0.03 -0.10 0.07 -0.04 1.67 1.57 1j3gA12 ARG 80 HG3 -0.04 0.03 -0.14 -0.04 1.67 1.48 1j3gA12 ARG 80 HD2 -0.01 -0.10 0.08 -0.04 3.22 3.14 1j3gA12 ARG 80 HD3 0.13 0.02 0.03 -0.04 3.22 3.36 1j3gA12 ASP 81 H -0.01 0.02 -0.63 -0.55 8.40 7.23 1j3gA12 ASP 81 HA 0.01 0.17 0.74 -0.75 4.63 4.78 1j3gA12 ASP 81 HB2 -0.03 -0.03 -0.01 -0.04 2.71 2.60 1j3gA12 ASP 81 HB3 -0.03 -0.00 0.03 -0.04 2.70 2.66 1j3gA12 GLY 82 H 0.04 0.35 -0.40 -0.55 8.43 7.88 1j3gA12 GLY 82 HA2 0.04 0.03 0.26 -0.51 4.01 3.83 1j3gA12 GLY 82 HA3 0.03 -0.03 0.27 -0.51 4.01 3.77 1j3gA12 GLU 83 H 0.02 0.24 -0.05 -0.55 8.60 8.26 1j3gA12 GLU 83 HA 0.01 0.19 0.77 -0.75 4.29 4.51 1j3gA12 GLU 83 HB2 0.00 -0.19 0.02 -0.04 2.09 1.88 1j3gA12 GLU 83 HB3 0.01 0.06 -0.15 -0.04 1.99 1.87 1j3gA12 GLU 83 HG2 -0.01 0.10 -0.26 -0.04 2.34 2.13 1j3gA12 GLU 83 HG3 -0.02 -0.05 -0.09 -0.04 2.34 2.14 1j3gA12 ILE 84 H 0.03 0.24 0.14 -0.55 8.25 8.11 1j3gA12 ILE 84 HA 0.04 0.10 0.91 -0.75 4.18 4.48 1j3gA12 ILE 84 HB 0.05 0.05 0.22 -0.04 1.89 2.17 1j3gA12 ILE 84 HG12 0.04 -0.14 -0.24 -0.04 1.49 1.11 1j3gA12 ILE 84 HG13 0.04 0.20 -0.02 -0.04 1.21 1.39 1j3gA12 ILE 84 HG23 0.07 0.04 -0.12 -0.04 0.93 0.88 1j3gA12 ILE 84 HD13 0.04 -0.02 -0.16 -0.04 0.88 0.70 1j3gA12 VAL 85 H 0.07 0.56 0.25 -0.55 8.24 8.58 1j3gA12 VAL 85 HA 0.05 0.23 1.01 -0.75 4.13 4.66 1j3gA12 VAL 85 HB 0.21 -0.01 0.07 -0.04 2.12 2.35 1j3gA12 VAL 85 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 1j3gA12 VAL 85 HG23 0.05 -0.02 -0.13 -0.04 0.95 0.81 1j3gA12 GLN 86 H 0.03 0.67 0.25 -0.55 8.47 8.88 1j3gA12 GLN 86 HA 0.17 0.28 0.97 -0.75 4.36 5.03 1j3gA12 GLN 86 HB2 0.16 0.02 -0.19 -0.04 2.15 2.10 1j3gA12 GLN 86 HB3 0.19 -0.02 -0.02 -0.04 2.02 2.14 1j3gA12 GLN 86 HG2 0.12 -0.01 -0.09 -0.04 2.40 2.38 1j3gA12 GLN 86 HG3 0.32 -0.10 -0.10 -0.04 2.39 2.47 1j3gA12 GLN 86 HE21 0.15 -0.06 -0.11 -0.04 6.97 6.91 1j3gA12 GLN 86 HE22 0.02 0.56 -0.37 -0.04 7.69 7.86 1j3gA12 TYR 87 H 0.27 0.88 0.24 -0.55 8.29 9.13 1j3gA12 TYR 87 HA 0.13 0.21 0.76 -0.75 4.56 4.92 1j3gA12 TYR 87 HB2 0.10 -0.05 -0.19 -0.04 3.06 2.88 1j3gA12 TYR 87 HB3 0.15 0.03 -0.01 -0.04 2.98 3.10 1j3gA12 TYR 87 HD2 0.11 0.04 -0.16 -0.04 7.15 7.09 1j3gA12 TYR 87 HE2 0.03 -0.01 -0.11 -0.04 6.85 6.72 1j3gA12 VAL 88 H 0.22 0.06 0.12 -0.55 8.24 8.09 1j3gA12 VAL 88 HA 0.03 -0.01 0.46 -0.75 4.13 3.86 1j3gA12 VAL 88 HB 0.18 0.17 0.14 -0.04 2.12 2.57 1j3gA12 VAL 88 HG13 -0.31 0.01 -0.07 -0.04 0.97 0.56 1j3gA12 VAL 88 HG23 0.34 -0.03 -0.05 -0.04 0.95 1.18 1j3gA12 PRO 89 HA -1.22 0.10 0.52 -0.51 4.44 3.33 1j3gA12 PRO 89 HB2 -0.81 0.04 0.07 -0.04 2.28 1.54 1j3gA12 PRO 89 HB3 -1.80 0.01 0.12 -0.04 2.02 0.30 1j3gA12 PRO 89 HG2 -0.32 0.09 0.05 -0.04 2.03 1.81 1j3gA12 PRO 89 HG3 -0.23 -0.00 0.06 -0.04 2.03 1.81 1j3gA12 PRO 89 HD2 -0.19 0.11 0.23 -0.04 3.68 3.79 1j3gA12 PRO 89 HD3 -0.24 0.03 0.11 -0.04 3.65 3.50 1j3gA12 PHE 90 H -1.23 0.27 0.11 -0.55 8.34 6.93 1j3gA12 PHE 90 HA -0.20 0.11 0.13 -0.75 4.62 3.91 1j3gA12 PHE 90 HB2 -0.13 -0.01 0.12 -0.04 3.15 3.09 1j3gA12 PHE 90 HB3 -0.09 -0.02 0.13 -0.04 3.06 3.04 1j3gA12 PHE 90 HD2 -0.24 -0.02 -0.17 -0.04 7.28 6.81 1j3gA12 PHE 90 HE2 -0.12 0.04 -0.30 -0.04 7.38 6.96 1j3gA12 PHE 90 HZ -0.07 -0.01 -0.22 -0.04 7.32 6.98 1j3gA12 ASP 91 H -0.19 0.72 -0.55 -0.55 8.40 7.83 1j3gA12 ASP 91 HA -0.01 0.01 0.69 -0.75 4.63 4.57 1j3gA12 ASP 91 HB2 -0.03 0.01 -0.12 -0.04 2.71 2.52 1j3gA12 ASP 91 HB3 -0.10 -0.01 -0.01 -0.04 2.70 2.55 1j3gA12 LYS 92 H -0.01 0.08 0.00 -0.55 8.42 7.95 1j3gA12 LYS 92 HA 0.02 -0.05 0.40 -0.75 4.32 3.93 1j3gA12 LYS 92 HB2 0.01 -0.09 -0.19 -0.04 1.87 1.57 1j3gA12 LYS 92 HB3 -0.23 0.11 0.40 -0.04 1.79 2.03 1j3gA12 LYS 92 HG2 0.30 -0.05 -0.00 -0.04 1.46 1.66 1j3gA12 LYS 92 HG3 0.10 0.23 0.04 -0.04 1.46 1.79 1j3gA12 LYS 92 HD2 0.13 -0.05 -0.02 -0.04 1.69 1.71 1j3gA12 LYS 92 HD3 0.10 0.02 -0.03 -0.04 1.68 1.72 1j3gA12 LYS 92 HE2 0.04 -0.07 0.03 -0.04 2.99 2.96 1j3gA12 LYS 92 HE3 0.05 -0.04 -0.01 -0.04 2.99 2.95 1j3gA12 ARG 93 H 0.06 -0.01 0.08 -0.55 8.46 8.04 1j3gA12 ARG 93 HA 0.23 0.01 0.23 -0.75 4.34 4.06 1j3gA12 ARG 93 HB2 0.11 -0.05 0.10 -0.04 1.90 2.01 1j3gA12 ARG 93 HB3 0.11 -0.00 -0.08 -0.04 1.80 1.80 1j3gA12 ARG 93 HG2 0.21 0.16 -0.07 -0.04 1.67 1.93 1j3gA12 ARG 93 HG3 0.26 -0.04 -0.07 -0.04 1.67 1.78 1j3gA12 ARG 93 HD2 0.15 0.00 -0.02 -0.04 3.22 3.30 1j3gA12 ARG 93 HD3 0.25 -0.08 -0.08 -0.04 3.22 3.27 1j3gA12 ALA 94 H 0.02 0.07 0.03 -0.55 8.40 7.98 1j3gA12 ALA 94 HA 0.03 0.10 0.57 -0.75 4.34 4.29 1j3gA12 ALA 94 HB3 -0.60 0.04 -0.26 -0.04 1.41 0.55 1j3gA12 TRP 95 H 0.23 0.53 0.16 -0.55 7.97 8.35 1j3gA12 TRP 95 HA 0.05 0.09 0.78 -0.75 4.62 4.78 1j3gA12 TRP 95 HB2 0.01 0.06 -0.35 -0.04 3.23 2.91 1j3gA12 TRP 95 HB3 0.00 0.07 0.05 -0.04 3.23 3.32 1j3gA12 TRP 95 HD1 0.01 0.00 -0.08 -0.04 7.22 7.11 1j3gA12 TRP 95 HE1 -0.02 0.06 0.00 -0.04 10.20 10.20 1j3gA12 TRP 95 HE3 -0.02 0.03 0.04 -0.04 7.59 7.59 1j3gA12 TRP 95 HZ2 -0.07 0.00 -0.01 -0.04 7.44 7.32 1j3gA12 TRP 95 HZ3 -0.07 0.14 -0.14 -0.04 7.13 7.02 1j3gA12 TRP 95 HH2 -0.15 -0.00 0.01 -0.04 7.19 7.00 1j3gA12 HIS 96 H -0.32 0.06 0.05 -0.55 8.41 7.66 1j3gA12 HIS 96 HA -0.28 0.14 0.57 -0.75 4.63 4.31 1j3gA12 HIS 96 HB2 -0.00 -0.03 0.04 -0.04 3.26 3.23 1j3gA12 HIS 96 HB3 -0.02 0.18 -0.26 -0.04 3.20 3.06 1j3gA12 HIS 96 HD2 -0.02 0.04 -0.19 -0.04 6.97 6.75 1j3gA12 HIS 96 HE1 0.04 0.09 -0.04 -0.04 7.75 7.80 1j3gA12 ALA 97 H -0.85 0.16 -0.08 -0.55 8.40 7.08 1j3gA12 ALA 97 HA -0.59 0.16 0.57 -0.75 4.34 3.72 1j3gA12 ALA 97 HB3 -0.49 0.04 -0.27 -0.04 1.41 0.65 1j3gA12 GLY 98 H -0.58 0.03 -0.04 -0.55 8.43 7.30 1j3gA12 GLY 98 HA2 -0.11 0.04 0.38 -0.51 4.01 3.81 1j3gA12 GLY 98 HA3 -0.13 0.17 0.78 -0.51 4.01 4.33 1j3gA12 VAL 99 H -0.31 0.33 -0.22 -0.55 8.24 7.49 1j3gA12 VAL 99 HA -0.11 0.25 0.50 -0.75 4.13 4.01 1j3gA12 VAL 99 HB -0.09 -0.05 -0.02 -0.04 2.12 1.92 1j3gA12 VAL 99 HG13 -0.03 0.02 0.05 -0.04 0.97 0.96 1j3gA12 VAL 99 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.73 1j3gA12 SER 100 H -0.11 0.60 0.23 -0.55 8.46 8.64 1j3gA12 SER 100 HA -0.07 0.08 0.32 -0.75 4.49 4.07 1j3gA12 SER 100 HB2 -0.08 0.02 0.05 -0.04 3.95 3.90 1j3gA12 SER 100 HB3 -0.07 0.15 0.11 -0.04 3.93 4.09 1j3gA12 SER 101 H 0.01 0.39 0.20 -0.55 8.46 8.51 1j3gA12 SER 101 HA 0.02 0.18 0.47 -0.75 4.49 4.40 1j3gA12 SER 101 HB2 0.01 -0.02 -0.05 -0.04 3.95 3.85 1j3gA12 SER 101 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 1j3gA12 TYR 102 H 0.07 0.71 0.24 -0.55 8.29 8.76 1j3gA12 TYR 102 HA -0.04 0.21 0.43 -0.75 4.56 4.40 1j3gA12 TYR 102 HB2 -0.05 0.02 -0.23 -0.04 3.06 2.76 1j3gA12 TYR 102 HB3 -0.03 0.01 -0.12 -0.04 2.98 2.79 1j3gA12 TYR 102 HD2 -0.05 0.11 0.04 -0.04 7.15 7.21 1j3gA12 TYR 102 HE2 -0.09 -0.02 -0.08 -0.04 6.85 6.62 1j3gA12 GLN 103 H -0.84 0.19 0.13 -0.55 8.47 7.40 1j3gA12 GLN 103 HA -0.27 -0.00 0.35 -0.75 4.36 3.68 1j3gA12 GLN 103 HB2 -0.00 0.08 0.05 -0.04 2.15 2.24 1j3gA12 GLN 103 HB3 -0.07 0.00 0.20 -0.04 2.02 2.11 1j3gA12 GLN 103 HG2 -0.35 -0.08 0.13 -0.04 2.40 2.06 1j3gA12 GLN 103 HG3 0.01 0.09 0.09 -0.04 2.39 2.55 1j3gA12 GLN 103 HE21 0.02 -0.02 0.06 -0.04 6.97 6.99 1j3gA12 GLN 103 HE22 0.01 -0.06 0.06 -0.04 7.69 7.66 1j3gA12 GLY 104 H -0.13 0.05 -0.18 -0.55 8.43 7.62 1j3gA12 GLY 104 HA2 -0.05 -0.04 0.23 -0.51 4.01 3.64 1j3gA12 GLY 104 HA3 -0.05 0.04 0.29 -0.51 4.01 3.78 1j3gA12 ARG 105 H -0.01 0.17 -0.36 -0.55 8.46 7.71 1j3gA12 ARG 105 HA 0.02 0.03 0.59 -0.75 4.34 4.23 1j3gA12 ARG 105 HB2 0.02 0.14 -0.12 -0.04 1.90 1.90 1j3gA12 ARG 105 HB3 0.05 0.05 0.08 -0.04 1.80 1.94 1j3gA12 ARG 105 HG2 0.08 0.06 -0.05 -0.04 1.67 1.72 1j3gA12 ARG 105 HG3 0.04 -0.04 0.14 -0.04 1.67 1.77 1j3gA12 ARG 105 HD2 0.04 -0.05 0.04 -0.04 3.22 3.20 1j3gA12 ARG 105 HD3 0.03 0.04 0.03 -0.04 3.22 3.28 1j3gA12 GLU 106 H 0.04 0.13 0.09 -0.55 8.60 8.31 1j3gA12 GLU 106 HA 0.03 0.06 0.63 -0.75 4.29 4.26 1j3gA12 GLU 106 HB2 0.02 -0.02 0.06 -0.04 2.09 2.12 1j3gA12 GLU 106 HB3 0.05 -0.01 0.10 -0.04 1.99 2.10 1j3gA12 GLU 106 HG2 0.07 -0.02 -0.30 -0.04 2.34 2.04 1j3gA12 GLU 106 HG3 0.02 0.04 0.01 -0.04 2.34 2.37 1j3gA12 ARG 107 H 0.01 0.63 0.35 -0.55 8.46 8.90 1j3gA12 ARG 107 HA 0.28 0.09 0.83 -0.75 4.34 4.78 1j3gA12 ARG 107 HB2 -0.23 -0.08 -0.03 -0.04 1.90 1.52 1j3gA12 ARG 107 HB3 -0.78 0.07 0.01 -0.04 1.80 1.06 1j3gA12 ARG 107 HG2 -0.02 0.12 -0.35 -0.04 1.67 1.38 1j3gA12 ARG 107 HG3 -0.05 -0.02 -0.42 -0.04 1.67 1.14 1j3gA12 ARG 107 HD2 -0.07 0.03 -0.25 -0.04 3.22 2.89 1j3gA12 ARG 107 HD3 -0.22 -0.06 -0.24 -0.04 3.22 2.66 1j3gA12 CYS 108 H 0.44 0.17 0.08 -0.55 8.50 8.64 1j3gA12 CYS 108 HA 0.09 0.07 0.47 -0.75 4.58 4.46 1j3gA12 CYS 108 HB2 0.15 -0.01 0.09 -0.04 2.97 3.16 1j3gA12 CYS 108 HB3 0.28 -0.00 0.06 -0.04 2.97 3.27 1j3gA12 ASN 109 H 0.09 0.17 -0.10 -0.55 8.53 8.15 1j3gA12 ASN 109 HA 0.03 0.27 0.41 -0.75 4.76 4.72 1j3gA12 ASN 109 HB2 0.39 -0.03 -0.23 -0.04 2.88 2.97 1j3gA12 ASN 109 HB3 0.41 -0.06 -0.10 -0.04 2.79 3.00 1j3gA12 ASN 109 HD21 0.21 -0.05 -0.28 -0.04 7.03 6.87 1j3gA12 ASN 109 HD22 0.15 0.03 -0.13 -0.04 7.74 7.75 1j3gA12 ASP 110 H -0.08 0.15 -0.09 -0.55 8.40 7.83 1j3gA12 ASP 110 HA -0.40 0.19 0.74 -0.75 4.63 4.40 1j3gA12 ASP 110 HB2 -0.47 0.02 -0.20 -0.04 2.71 2.02 1j3gA12 ASP 110 HB3 -0.29 -0.18 0.11 -0.04 2.70 2.30 1j3gA12 PHE 111 H -0.80 0.38 -0.19 -0.55 8.34 7.17 1j3gA12 PHE 111 HA 0.11 0.25 0.59 -0.75 4.62 4.82 1j3gA12 PHE 111 HB2 0.04 0.02 0.03 -0.04 3.15 3.21 1j3gA12 PHE 111 HB3 0.07 0.02 -0.10 -0.04 3.06 3.01 1j3gA12 PHE 111 HD2 0.03 -0.00 -0.19 -0.04 7.28 7.08 1j3gA12 PHE 111 HE2 0.01 -0.09 0.00 -0.04 7.38 7.27 1j3gA12 PHE 111 HZ 0.01 0.14 0.12 -0.04 7.32 7.55 1j3gA12 SER 112 H 0.09 0.17 -0.70 -0.55 8.46 7.47 1j3gA12 SER 112 HA 0.10 0.10 0.65 -0.75 4.49 4.59 1j3gA12 SER 112 HB2 0.07 -0.03 -0.07 -0.04 3.95 3.88 1j3gA12 SER 112 HB3 0.03 0.14 -0.06 -0.04 3.93 4.00 1j3gA12 ILE 113 H 0.04 0.13 -0.15 -0.55 8.25 7.73 1j3gA12 ILE 113 HA 0.05 0.14 0.76 -0.75 4.18 4.38 1j3gA12 ILE 113 HB -0.12 -0.03 -0.02 -0.04 1.89 1.68 1j3gA12 ILE 113 HG12 -0.85 0.02 -0.04 -0.04 1.49 0.58 1j3gA12 ILE 113 HG13 -0.55 -0.01 -0.01 -0.04 1.21 0.61 1j3gA12 ILE 113 HG23 -0.07 0.01 0.04 -0.04 0.93 0.87 1j3gA12 ILE 113 HD13 -0.44 0.02 -0.04 -0.04 0.88 0.38 1j3gA12 GLY 114 H 0.17 0.28 -0.56 -0.55 8.43 7.77 1j3gA12 GLY 114 HA2 0.03 0.11 0.69 -0.51 4.01 4.32 1j3gA12 GLY 114 HA3 0.07 -0.02 0.52 -0.51 4.01 4.06 1j3gA12 ILE 115 H 0.04 0.20 0.39 -0.55 8.25 8.33 1j3gA12 ILE 115 HA -0.01 0.22 0.76 -0.75 4.18 4.40 1j3gA12 ILE 115 HB -0.05 0.00 0.06 -0.04 1.89 1.86 1j3gA12 ILE 115 HG12 0.01 -0.02 -0.48 -0.04 1.49 0.96 1j3gA12 ILE 115 HG13 0.01 -0.02 -0.07 -0.04 1.21 1.08 1j3gA12 ILE 115 HG23 -0.06 -0.00 -0.04 -0.04 0.93 0.79 1j3gA12 ILE 115 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 1j3gA12 GLU 116 H -0.07 0.61 0.39 -0.55 8.60 8.98 1j3gA12 GLU 116 HA -0.11 0.14 0.54 -0.75 4.29 4.11 1j3gA12 GLU 116 HB2 -0.10 0.07 -0.06 -0.04 2.09 1.96 1j3gA12 GLU 116 HB3 -0.16 -0.05 0.05 -0.04 1.99 1.80 1j3gA12 GLU 116 HG2 -0.24 -0.04 -0.19 -0.04 2.34 1.83 1j3gA12 GLU 116 HG3 -0.49 0.05 0.03 -0.04 2.34 1.88 1j3gA12 LEU 117 H -0.27 0.24 0.22 -0.55 8.37 8.01 1j3gA12 LEU 117 HA -0.09 0.14 1.12 -0.75 4.35 4.77 1j3gA12 LEU 117 HB2 -0.28 -0.08 0.09 -0.04 1.64 1.33 1j3gA12 LEU 117 HB3 -0.12 0.08 -0.00 -0.04 1.64 1.55 1j3gA12 LEU 117 HG -0.15 0.04 -0.12 -0.04 1.64 1.37 1j3gA12 LEU 117 HD13 -0.42 -0.01 -0.02 -0.04 0.93 0.44 1j3gA12 LEU 117 HD23 -0.14 0.01 -0.05 -0.04 0.89 0.67 1j3gA12 GLU 118 H -0.01 0.74 0.31 -0.55 8.60 9.10 1j3gA12 GLU 118 HA -0.00 0.25 0.75 -0.75 4.29 4.53 1j3gA12 GLU 118 HB2 0.01 -0.05 -0.12 -0.04 2.09 1.89 1j3gA12 GLU 118 HB3 0.03 0.02 0.01 -0.04 1.99 2.01 1j3gA12 GLU 118 HG2 0.21 -0.07 -0.13 -0.04 2.34 2.30 1j3gA12 GLU 118 HG3 0.25 0.17 0.17 -0.04 2.34 2.88 1j3gA12 GLY 119 H 0.10 0.71 0.42 -0.55 8.43 9.12 1j3gA12 GLY 119 HA2 0.12 0.05 0.66 -0.51 4.01 4.34 1j3gA12 GLY 119 HA3 0.17 0.03 0.20 -0.51 4.01 3.91 1j3gA12 THR 120 H -0.04 0.22 0.04 -0.55 8.28 7.95 1j3gA12 THR 120 HA -0.05 0.14 0.81 -0.75 4.39 4.54 1j3gA12 THR 120 HB -0.02 0.04 0.02 -0.04 4.32 4.32 1j3gA12 THR 120 HG23 -0.22 0.01 -0.12 -0.04 1.22 0.85 1j3gA12 ASP 121 H -0.03 0.23 0.07 -0.55 8.40 8.13 1j3gA12 ASP 121 HA -0.01 0.07 0.33 -0.75 4.63 4.28 1j3gA12 ASP 121 HB2 -0.02 -0.00 0.01 -0.04 2.71 2.66 1j3gA12 ASP 121 HB3 -0.02 0.07 -0.06 -0.04 2.70 2.65 1j3gA12 THR 122 H 0.03 0.06 -0.12 -0.55 8.28 7.71 1j3gA12 THR 122 HA 0.04 0.06 0.19 -0.75 4.39 3.93 1j3gA12 THR 122 HB 0.10 -0.01 0.12 -0.04 4.32 4.49 1j3gA12 THR 122 HG23 0.13 0.00 -0.06 -0.04 1.22 1.25 1j3gA12 LEU 123 H -0.21 0.04 -0.43 -0.55 8.37 7.22 1j3gA12 LEU 123 HA -0.12 0.05 0.49 -0.75 4.35 4.02 1j3gA12 LEU 123 HB2 -0.08 0.15 0.13 -0.04 1.64 1.80 1j3gA12 LEU 123 HB3 -0.18 -0.17 0.08 -0.04 1.64 1.33 1j3gA12 LEU 123 HG -0.08 -0.08 0.07 -0.04 1.64 1.51 1j3gA12 LEU 123 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.88 1j3gA12 LEU 123 HD23 -0.11 0.01 -0.22 -0.04 0.89 0.54 1j3gA12 ALA 124 H -0.10 0.10 0.17 -0.55 8.40 8.02 1j3gA12 ALA 124 HA -0.04 0.01 0.37 -0.75 4.34 3.92 1j3gA12 ALA 124 HB3 -0.02 -0.00 0.14 -0.04 1.41 1.49 1j3gA12 TYR 125 H 0.16 0.08 0.16 -0.55 8.29 8.14 1j3gA12 TYR 125 HA 0.03 0.16 0.39 -0.75 4.56 4.38 1j3gA12 TYR 125 HB2 0.09 -0.08 0.00 -0.04 3.06 3.03 1j3gA12 TYR 125 HB3 0.06 0.01 0.05 -0.04 2.98 3.06 1j3gA12 TYR 125 HD2 0.02 -0.02 -0.02 -0.04 7.15 7.08 1j3gA12 TYR 125 HE2 -0.01 -0.03 -0.14 -0.04 6.85 6.64 1j3gA12 THR 126 H 0.08 -0.02 -0.44 -0.55 8.28 7.34 1j3gA12 THR 126 HA 0.05 -0.03 0.40 -0.75 4.39 4.06 1j3gA12 THR 126 HB 0.04 -0.08 0.14 -0.04 4.32 4.37 1j3gA12 THR 126 HG23 0.02 0.07 -0.01 -0.04 1.22 1.25 1j3gA12 ASP 127 H 0.04 0.14 0.05 -0.55 8.40 8.08 1j3gA12 ASP 127 HA 0.00 0.08 0.38 -0.75 4.63 4.34 1j3gA12 ASP 127 HB2 -0.04 -0.00 0.04 -0.04 2.71 2.66 1j3gA12 ASP 127 HB3 -0.15 0.07 -0.03 -0.04 2.70 2.55 1j3gA12 ALA 128 H 0.05 -0.02 -0.81 -0.55 8.40 7.08 1j3gA12 ALA 128 HA 0.05 0.03 0.39 -0.75 4.34 4.06 1j3gA12 ALA 128 HB3 0.04 0.04 0.03 -0.04 1.41 1.49 1j3gA12 GLN 129 H 0.13 0.82 -0.08 -0.55 8.47 8.79 1j3gA12 GLN 129 HA 0.06 0.02 0.38 -0.75 4.36 4.07 1j3gA12 GLN 129 HB2 0.14 0.00 0.02 -0.04 2.15 2.27 1j3gA12 GLN 129 HB3 -0.02 -0.05 -0.08 -0.04 2.02 1.82 1j3gA12 GLN 129 HG2 0.05 -0.07 0.06 -0.04 2.40 2.40 1j3gA12 GLN 129 HG3 0.10 0.26 0.21 -0.04 2.39 2.92 1j3gA12 GLN 129 HE21 0.07 0.33 -0.58 -0.04 6.97 6.74 1j3gA12 GLN 129 HE22 0.11 -0.03 -0.27 -0.04 7.69 7.46 1j3gA12 TYR 130 H 0.41 0.46 -0.30 -0.55 8.29 8.30 1j3gA12 TYR 130 HA 0.06 0.01 0.28 -0.75 4.56 4.17 1j3gA12 TYR 130 HB2 -0.02 0.13 0.10 -0.04 3.06 3.23 1j3gA12 TYR 130 HB3 0.01 0.02 -0.03 -0.04 2.98 2.93 1j3gA12 TYR 130 HD2 -0.09 0.01 -0.03 -0.04 7.15 6.99 1j3gA12 TYR 130 HE2 -0.40 0.07 -0.01 -0.04 6.85 6.47 1j3gA12 GLN 131 H 0.13 0.30 -0.22 -0.55 8.47 8.13 1j3gA12 GLN 131 HA 0.07 0.09 0.47 -0.75 4.36 4.23 1j3gA12 GLN 131 HB2 0.05 0.09 0.16 -0.04 2.15 2.42 1j3gA12 GLN 131 HB3 0.04 0.01 0.02 -0.04 2.02 2.04 1j3gA12 GLN 131 HG2 0.04 -0.01 -0.01 -0.04 2.40 2.38 1j3gA12 GLN 131 HG3 0.03 -0.03 0.03 -0.04 2.39 2.38 1j3gA12 GLN 131 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1j3gA12 GLN 131 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1j3gA12 GLN 132 H 0.07 0.40 -0.05 -0.55 8.47 8.35 1j3gA12 GLN 132 HA 0.04 0.04 0.34 -0.75 4.36 4.04 1j3gA12 GLN 132 HB2 0.05 0.03 0.05 -0.04 2.15 2.24 1j3gA12 GLN 132 HB3 0.04 0.07 0.01 -0.04 2.02 2.09 1j3gA12 GLN 132 HG2 0.04 -0.02 0.01 -0.04 2.40 2.38 1j3gA12 GLN 132 HG3 0.04 0.06 0.03 -0.04 2.39 2.48 1j3gA12 GLN 132 HE21 0.04 -0.13 -0.08 -0.04 6.97 6.76 1j3gA12 GLN 132 HE22 0.03 0.51 0.07 -0.04 7.69 8.25 1j3gA12 LEU 133 H 0.06 0.72 -0.08 -0.55 8.37 8.53 1j3gA12 LEU 133 HA 0.05 0.01 0.41 -0.75 4.35 4.06 1j3gA12 LEU 133 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1j3gA12 LEU 133 HB3 0.08 0.07 0.09 -0.04 1.64 1.84 1j3gA12 LEU 133 HG 0.28 0.02 -0.35 -0.04 1.64 1.55 1j3gA12 LEU 133 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.80 1j3gA12 LEU 133 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 1j3gA12 ALA 134 H 0.13 0.56 -0.18 -0.55 8.40 8.37 1j3gA12 ALA 134 HA 0.12 -0.04 0.37 -0.75 4.34 4.04 1j3gA12 ALA 134 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 1j3gA12 ALA 135 H 0.04 0.50 -0.27 -0.55 8.40 8.13 1j3gA12 ALA 135 HA 0.00 -0.00 0.41 -0.75 4.34 4.00 1j3gA12 ALA 135 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1j3gA12 VAL 136 H 0.05 0.57 -0.07 -0.55 8.24 8.23 1j3gA12 VAL 136 HA 0.03 0.02 0.36 -0.75 4.13 3.79 1j3gA12 VAL 136 HB 0.05 0.02 0.14 -0.04 2.12 2.28 1j3gA12 VAL 136 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.88 1j3gA12 VAL 136 HG23 0.05 0.09 -0.03 -0.04 0.95 1.02 1j3gA12 THR 137 H 0.07 0.74 -0.12 -0.55 8.28 8.42 1j3gA12 THR 137 HA 0.05 -0.02 0.28 -0.75 4.39 3.94 1j3gA12 THR 137 HB 0.11 0.09 0.13 -0.04 4.32 4.61 1j3gA12 THR 137 HG23 0.17 -0.03 -0.11 -0.04 1.22 1.20 1j3gA12 ASN 138 H 0.01 0.77 -0.07 -0.55 8.53 8.69 1j3gA12 ASN 138 HA -0.01 -0.06 0.43 -0.75 4.76 4.36 1j3gA12 ASN 138 HB2 -0.03 0.16 0.18 -0.04 2.88 3.14 1j3gA12 ASN 138 HB3 -0.05 -0.05 0.03 -0.04 2.79 2.67 1j3gA12 ASN 138 HD21 -0.08 0.03 -0.14 -0.04 7.03 6.81 1j3gA12 ASN 138 HD22 -0.13 0.00 0.02 -0.04 7.74 7.59 1j3gA12 ALA 139 H 0.00 0.48 -0.27 -0.55 8.40 8.06 1j3gA12 ALA 139 HA -0.01 0.01 0.52 -0.75 4.34 4.11 1j3gA12 ALA 139 HB3 -0.00 0.05 0.21 -0.04 1.41 1.63 1j3gA12 LEU 140 H -0.02 0.56 0.00 -0.55 8.37 8.37 1j3gA12 LEU 140 HA -0.09 0.02 0.52 -0.75 4.35 4.04 1j3gA12 LEU 140 HB2 0.01 0.08 0.17 -0.04 1.64 1.86 1j3gA12 LEU 140 HB3 0.02 -0.05 0.03 -0.04 1.64 1.60 1j3gA12 LEU 140 HG -0.03 0.01 0.05 -0.04 1.64 1.63 1j3gA12 LEU 140 HD13 -0.17 -0.00 0.07 -0.04 0.93 0.79 1j3gA12 LEU 140 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.69 1j3gA12 ILE 141 H 0.01 0.57 -0.16 -0.55 8.25 8.12 1j3gA12 ILE 141 HA 0.04 0.06 0.32 -0.75 4.18 3.85 1j3gA12 ILE 141 HB 0.01 0.19 0.12 -0.04 1.89 2.17 1j3gA12 ILE 141 HG12 0.04 -0.33 0.01 -0.04 1.49 1.17 1j3gA12 ILE 141 HG13 0.04 0.16 0.03 -0.04 1.21 1.39 1j3gA12 ILE 141 HG23 0.03 -0.04 -0.12 -0.04 0.93 0.75 1j3gA12 ILE 141 HD13 0.02 0.00 -0.13 -0.04 0.88 0.72 1j3gA12 THR 142 H -0.01 0.45 -0.27 -0.55 8.28 7.90 1j3gA12 THR 142 HA -0.01 -0.03 0.32 -0.75 4.39 3.92 1j3gA12 THR 142 HB -0.03 0.14 0.16 -0.04 4.32 4.55 1j3gA12 THR 142 HG23 -0.00 -0.04 0.03 -0.04 1.22 1.16 1j3gA12 ARG 143 H -0.11 0.34 -0.45 -0.55 8.46 7.68 1j3gA12 ARG 143 HA -0.22 0.01 0.69 -0.75 4.34 4.06 1j3gA12 ARG 143 HB2 -0.43 0.11 0.26 -0.04 1.90 1.80 1j3gA12 ARG 143 HB3 -0.88 -0.08 0.05 -0.04 1.80 0.85 1j3gA12 ARG 143 HG2 -0.16 0.12 0.02 -0.04 1.67 1.61 1j3gA12 ARG 143 HG3 -0.26 -0.05 0.01 -0.04 1.67 1.33 1j3gA12 ARG 143 HD2 -0.24 -0.06 0.01 -0.04 3.22 2.89 1j3gA12 ARG 143 HD3 -0.17 0.01 0.02 -0.04 3.22 3.04 1j3gA12 TYR 144 H -0.07 0.72 0.17 -0.55 8.29 8.57 1j3gA12 TYR 144 HA -0.00 0.14 0.77 -0.75 4.56 4.71 1j3gA12 TYR 144 HB2 -0.02 -0.03 0.19 -0.04 3.06 3.15 1j3gA12 TYR 144 HB3 -0.00 -0.05 -0.11 -0.04 2.98 2.78 1j3gA12 TYR 144 HD2 -0.04 0.03 0.03 -0.04 7.15 7.12 1j3gA12 TYR 144 HE2 -0.07 -0.04 0.02 -0.04 6.85 6.72 1j3gA12 PRO 145 HA 0.06 -0.01 0.46 -0.51 4.44 4.44 1j3gA12 PRO 145 HB2 0.04 -0.05 0.04 -0.04 2.28 2.26 1j3gA12 PRO 145 HB3 0.04 0.16 0.01 -0.04 2.02 2.18 1j3gA12 PRO 145 HG2 0.05 -0.04 0.17 -0.04 2.03 2.17 1j3gA12 PRO 145 HG3 0.04 0.03 0.06 -0.04 2.03 2.11 1j3gA12 PRO 145 HD2 0.10 0.04 0.18 -0.04 3.68 3.96 1j3gA12 PRO 145 HD3 0.06 0.31 -0.04 -0.04 3.65 3.94 1j3gA12 ALA 146 H 0.07 0.05 0.29 -0.55 8.40 8.27 1j3gA12 ALA 146 HA 0.05 0.13 0.54 -0.75 4.34 4.31 1j3gA12 ALA 146 HB3 0.05 0.06 -0.08 -0.04 1.41 1.39 1j3gA12 ILE 147 H 0.06 0.17 0.16 -0.55 8.25 8.10 1j3gA12 ILE 147 HA 0.06 0.19 0.30 -0.75 4.18 3.98 1j3gA12 ILE 147 HB 0.06 0.04 0.09 -0.04 1.89 2.04 1j3gA12 ILE 147 HG12 0.05 -0.04 -0.16 -0.04 1.49 1.30 1j3gA12 ILE 147 HG13 0.06 -0.02 -0.24 -0.04 1.21 0.96 1j3gA12 ILE 147 HG23 0.08 0.02 -0.11 -0.04 0.93 0.89 1j3gA12 ILE 147 HD13 0.06 0.04 -0.07 -0.04 0.88 0.87 1j3gA12 ALA 148 H 0.05 0.02 -0.45 -0.55 8.40 7.48 1j3gA12 ALA 148 HA 0.04 0.08 0.34 -0.75 4.34 4.04 1j3gA12 ALA 148 HB3 0.03 0.02 -0.01 -0.04 1.41 1.41 1j3gA12 ASN 149 H 0.07 0.52 -0.33 -0.55 8.53 8.24 1j3gA12 ASN 149 HA 0.09 0.12 0.70 -0.75 4.76 4.91 1j3gA12 ASN 149 HB2 0.05 0.05 0.01 -0.04 2.88 2.94 1j3gA12 ASN 149 HB3 0.05 -0.05 0.16 -0.04 2.79 2.92 1j3gA12 ASN 149 HD21 0.02 -0.05 0.02 -0.04 7.03 6.99 1j3gA12 ASN 149 HD22 0.02 -0.01 -0.04 -0.04 7.74 7.66 1j3gA12 ASN 150 H 0.09 0.43 -0.34 -0.55 8.53 8.17 1j3gA12 ASN 150 HA 0.21 0.09 0.56 -0.75 4.76 4.86 1j3gA12 ASN 150 HB2 0.07 -0.11 -0.33 -0.04 2.88 2.46 1j3gA12 ASN 150 HB3 0.05 -0.11 0.02 -0.04 2.79 2.71 1j3gA12 ASN 150 HD21 0.26 -0.09 -0.08 -0.04 7.03 7.07 1j3gA12 ASN 150 HD22 0.12 0.04 -0.07 -0.04 7.74 7.79 1j3gA12 MET 151 H -0.16 0.27 -0.07 -0.55 8.47 7.96 1j3gA12 MET 151 HA -0.04 0.20 0.84 -0.75 4.52 4.76 1j3gA12 MET 151 HB2 0.01 -0.04 0.08 -0.04 2.15 2.15 1j3gA12 MET 151 HB3 0.32 -0.03 -0.03 -0.04 2.03 2.25 1j3gA12 MET 151 HG2 0.36 0.02 -0.11 -0.04 2.63 2.87 1j3gA12 MET 151 HG3 0.16 0.00 -0.30 -0.04 2.56 2.38 1j3gA12 MET 151 HE3 0.07 0.05 -0.04 -0.04 2.10 2.13 1j3gA12 THR 152 H -0.21 0.64 0.29 -0.55 8.28 8.46 1j3gA12 THR 152 HA -0.44 0.14 0.65 -0.75 4.39 3.98 1j3gA12 THR 152 HB -1.12 0.03 -0.28 -0.04 4.32 2.91 1j3gA12 THR 152 HG23 -0.21 0.02 -0.20 -0.04 1.22 0.79 1j3gA12 GLY 153 H -0.19 0.21 -0.03 -0.55 8.43 7.88 1j3gA12 GLY 153 HA2 -0.40 0.06 0.56 -0.51 4.01 3.72 1j3gA12 GLY 153 HA3 -0.24 0.10 0.64 -0.51 4.01 4.00 1j3gA12 HIS 154 H -0.31 0.41 0.42 -0.55 8.41 8.39 1j3gA12 HIS 154 HA -0.22 0.26 0.97 -0.75 4.63 4.89 1j3gA12 HIS 154 HB2 -0.26 -0.06 0.13 -0.04 3.26 3.03 1j3gA12 HIS 154 HB3 -0.24 0.06 0.15 -0.04 3.20 3.13 1j3gA12 HIS 154 HD2 -0.38 -0.04 -0.00 -0.04 6.97 6.50 1j3gA12 HIS 154 HE1 -0.55 0.04 -0.02 -0.04 7.75 7.18 1j3gA12 CYS 155 H -0.07 0.43 0.17 -0.55 8.50 8.48 1j3gA12 CYS 155 HA -0.03 0.20 0.78 -0.75 4.58 4.78 1j3gA12 CYS 155 HB2 -0.04 -0.05 -0.21 -0.04 2.97 2.64 1j3gA12 CYS 155 HB3 -0.02 -0.08 -0.65 -0.04 2.97 2.18 1j3gA12 ASN 156 H -0.05 -0.00 -0.00 -0.55 8.53 7.93 1j3gA12 ASN 156 HA 0.00 0.28 0.52 -0.75 4.76 4.82 1j3gA12 ASN 156 HB2 0.02 -0.02 -0.02 -0.04 2.88 2.81 1j3gA12 ASN 156 HB3 -0.09 -0.18 0.08 -0.04 2.79 2.56 1j3gA12 ASN 156 HD21 -0.34 -0.04 -0.15 -0.04 7.03 6.45 1j3gA12 ASN 156 HD22 -0.41 0.05 -0.04 -0.04 7.74 7.30 1j3gA12 ILE 157 H 0.01 0.36 -0.92 -0.55 8.25 7.15 1j3gA12 ILE 157 HA 0.12 0.29 0.66 -0.75 4.18 4.51 1j3gA12 ILE 157 HB 0.02 -0.03 0.06 -0.04 1.89 1.90 1j3gA12 ILE 157 HG12 -0.00 -0.04 -0.12 -0.04 1.49 1.30 1j3gA12 ILE 157 HG13 -0.01 -0.04 -0.08 -0.04 1.21 1.04 1j3gA12 ILE 157 HG23 -0.01 -0.03 -0.05 -0.04 0.93 0.79 1j3gA12 ILE 157 HD13 -0.02 -0.02 -0.01 -0.04 0.88 0.79 1j3gA12 ALA 158 H 0.04 0.05 -0.37 -0.55 8.40 7.57 1j3gA12 ALA 158 HA -0.08 0.08 0.39 -0.75 4.34 3.98 1j3gA12 ALA 158 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.32 1j3gA12 PRO 159 HA -0.04 0.08 0.46 -0.51 4.44 4.43 1j3gA12 PRO 159 HB2 -0.01 -0.11 0.08 -0.04 2.28 2.20 1j3gA12 PRO 159 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1j3gA12 PRO 159 HG2 -0.01 0.19 0.26 -0.04 2.03 2.43 1j3gA12 PRO 159 HG3 -0.01 0.04 0.14 -0.04 2.03 2.16 1j3gA12 PRO 159 HD2 -0.00 0.03 0.31 -0.04 3.68 3.98 1j3gA12 PRO 159 HD3 -0.02 0.13 0.18 -0.04 3.65 3.90 1j3gA12 GLU 160 H -0.10 0.30 0.28 -0.55 8.60 8.53 1j3gA12 GLU 160 HA -0.34 0.13 0.27 -0.75 4.29 3.59 1j3gA12 GLU 160 HB2 -0.24 0.11 0.16 -0.04 2.09 2.08 1j3gA12 GLU 160 HB3 -0.23 -0.03 0.08 -0.04 1.99 1.77 1j3gA12 GLU 160 HG2 -1.22 -0.10 0.06 -0.04 2.34 1.05 1j3gA12 GLU 160 HG3 -1.00 0.09 0.04 -0.04 2.34 1.42 1j3gA12 ARG 161 H -0.05 0.01 -0.58 -0.55 8.46 7.29 1j3gA12 ARG 161 HA 0.08 0.04 0.41 -0.75 4.34 4.11 1j3gA12 ARG 161 HB2 0.00 -0.02 0.04 -0.04 1.90 1.88 1j3gA12 ARG 161 HB3 0.01 0.04 -0.04 -0.04 1.80 1.78 1j3gA12 ARG 161 HG2 0.03 0.02 -0.00 -0.04 1.67 1.67 1j3gA12 ARG 161 HG3 0.06 -0.03 0.11 -0.04 1.67 1.77 1j3gA12 ARG 161 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 1j3gA12 ARG 161 HD3 0.03 0.00 0.02 -0.04 3.22 3.24 1j3gA12 LYS 162 H 0.04 0.61 -0.23 -0.55 8.42 8.29 1j3gA12 LYS 162 HA 0.09 -0.01 0.76 -0.75 4.32 4.40 1j3gA12 LYS 162 HB2 0.01 0.06 -0.00 -0.04 1.87 1.90 1j3gA12 LYS 162 HB3 0.02 -0.01 0.04 -0.04 1.79 1.80 1j3gA12 LYS 162 HG2 0.02 0.01 -0.03 -0.04 1.46 1.41 1j3gA12 LYS 162 HG3 0.03 0.10 -0.37 -0.04 1.46 1.19 1j3gA12 LYS 162 HD2 0.01 -0.11 -0.10 -0.04 1.69 1.45 1j3gA12 LYS 162 HD3 0.00 0.05 -0.01 -0.04 1.68 1.69 1j3gA12 LYS 162 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1j3gA12 LYS 162 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 1j3gA12 THR 163 H 0.10 0.09 0.14 -0.55 8.28 8.06 1j3gA12 THR 163 HA 0.04 0.14 0.70 -0.75 4.39 4.52 1j3gA12 THR 163 HB 0.03 -0.00 0.04 -0.04 4.32 4.35 1j3gA12 THR 163 HG23 0.06 0.03 -0.02 -0.04 1.22 1.25 1j3gA12 ASP 164 H -0.00 0.26 0.18 -0.55 8.40 8.29 1j3gA12 ASP 164 HA -0.06 0.09 0.46 -0.75 4.63 4.36 1j3gA12 ASP 164 HB2 -0.08 -0.06 -0.41 -0.04 2.71 2.13 1j3gA12 ASP 164 HB3 -0.05 0.12 -0.18 -0.04 2.70 2.56 1j3gA12 PRO 165 HA -0.03 0.09 0.70 -0.51 4.44 4.68 1j3gA12 PRO 165 HB2 -0.07 0.05 0.18 -0.04 2.28 2.40 1j3gA12 PRO 165 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 1j3gA12 PRO 165 HG2 -0.10 0.07 0.17 -0.04 2.03 2.12 1j3gA12 PRO 165 HG3 -0.14 0.05 0.10 -0.04 2.03 2.00 1j3gA12 PRO 165 HD2 -0.07 0.16 0.10 -0.04 3.68 3.83 1j3gA12 PRO 165 HD3 -0.09 0.11 0.15 -0.04 3.65 3.77 1j3gA12 GLY 166 H -0.01 0.36 -0.02 -0.55 8.43 8.21 1j3gA12 GLY 166 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 1j3gA12 GLY 166 HA3 0.00 0.15 0.76 -0.51 4.01 4.41 1j3gA12 PRO 167 HA -0.03 0.14 0.60 -0.51 4.44 4.64 1j3gA12 PRO 167 HB2 0.13 0.04 0.20 -0.04 2.28 2.60 1j3gA12 PRO 167 HB3 0.07 -0.35 0.25 -0.04 2.02 1.96 1j3gA12 PRO 167 HG2 0.06 -0.02 0.24 -0.04 2.03 2.27 1j3gA12 PRO 167 HG3 0.06 0.15 0.26 -0.04 2.03 2.46 1j3gA12 PRO 167 HD2 0.03 0.17 0.20 -0.04 3.68 4.03 1j3gA12 PRO 167 HD3 0.01 0.12 0.31 -0.04 3.65 4.05 1j3gA12 SER 168 H 0.05 0.15 0.15 -0.55 8.46 8.26 1j3gA12 SER 168 HA 0.03 -0.01 0.34 -0.75 4.49 4.08 1j3gA12 SER 168 HB2 0.04 -0.02 -0.05 -0.04 3.95 3.88 1j3gA12 SER 168 HB3 0.05 0.20 -0.09 -0.04 3.93 4.05 1j3gA12 PHE 169 H -0.10 0.05 -0.21 -0.55 8.34 7.53 1j3gA12 PHE 169 HA -0.34 0.25 0.41 -0.75 4.62 4.19 1j3gA12 PHE 169 HB2 -0.55 0.09 -0.16 -0.04 3.15 2.48 1j3gA12 PHE 169 HB3 -0.99 -0.06 -0.04 -0.04 3.06 1.93 1j3gA12 PHE 169 HD2 -1.74 -0.01 -0.11 -0.04 7.28 5.39 1j3gA12 PHE 169 HE2 -1.10 0.03 -0.08 -0.04 7.38 6.20 1j3gA12 PHE 169 HZ -1.73 0.06 -0.07 -0.04 7.32 5.54 1j3gA12 ASP 170 H -0.12 0.08 -0.42 -0.55 8.40 7.39 1j3gA12 ASP 170 HA -0.04 -0.01 0.31 -0.75 4.63 4.13 1j3gA12 ASP 170 HB2 -0.11 0.08 -0.03 -0.04 2.71 2.61 1j3gA12 ASP 170 HB3 -0.18 0.12 0.11 -0.04 2.70 2.71 1j3gA12 TRP 171 H 0.05 0.10 -0.12 -0.55 7.97 7.46 1j3gA12 TRP 171 HA 0.17 0.15 0.24 -0.75 4.62 4.42 1j3gA12 TRP 171 HB2 0.08 -0.04 0.06 -0.04 3.23 3.28 1j3gA12 TRP 171 HB3 0.13 0.10 -0.02 -0.04 3.23 3.40 1j3gA12 TRP 171 HD1 0.09 -0.06 0.02 -0.04 7.22 7.23 1j3gA12 TRP 171 HE1 0.07 -0.04 -0.05 -0.04 10.20 10.14 1j3gA12 TRP 171 HE3 0.36 -0.02 -0.02 -0.04 7.59 7.88 1j3gA12 TRP 171 HZ2 -0.11 -0.05 -0.14 -0.04 7.44 7.10 1j3gA12 TRP 171 HZ3 0.25 0.05 -0.10 -0.04 7.13 7.29 1j3gA12 TRP 171 HH2 -0.26 0.07 -0.18 -0.04 7.19 6.78 1j3gA12 ALA 172 H 0.18 -0.01 -0.34 -0.55 8.40 7.68 1j3gA12 ALA 172 HA 0.12 0.13 0.41 -0.75 4.34 4.25 1j3gA12 ALA 172 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1j3gA12 ARG 173 H -0.00 0.03 -0.14 -0.55 8.46 7.80 1j3gA12 ARG 173 HA -0.03 0.07 0.45 -0.75 4.34 4.08 1j3gA12 ARG 173 HB2 -0.20 0.09 0.15 -0.04 1.90 1.89 1j3gA12 ARG 173 HB3 -0.19 0.03 -0.03 -0.04 1.80 1.57 1j3gA12 ARG 173 HG2 -0.09 0.04 0.01 -0.04 1.67 1.58 1j3gA12 ARG 173 HG3 -0.11 -0.09 0.04 -0.04 1.67 1.47 1j3gA12 ARG 173 HD2 -0.31 -0.03 0.02 -0.04 3.22 2.85 1j3gA12 ARG 173 HD3 -0.30 0.03 -0.01 -0.04 3.22 2.91 1j3gA12 PHE 174 H 0.12 0.55 -0.08 -0.55 8.34 8.39 1j3gA12 PHE 174 HA 0.06 0.02 0.32 -0.75 4.62 4.27 1j3gA12 PHE 174 HB2 -0.69 0.04 0.05 -0.04 3.15 2.51 1j3gA12 PHE 174 HB3 -0.05 -0.02 0.08 -0.04 3.06 3.02 1j3gA12 PHE 174 HD2 0.23 -0.02 -0.05 -0.04 7.28 7.40 1j3gA12 PHE 174 HE2 0.16 0.01 -0.12 -0.04 7.38 7.39 1j3gA12 PHE 174 HZ 0.10 0.01 -0.11 -0.04 7.32 7.28 1j3gA12 ARG 175 H 0.18 0.55 -0.08 -0.55 8.46 8.56 1j3gA12 ARG 175 HA -0.22 0.03 0.32 -0.75 4.34 3.72 1j3gA12 ARG 175 HB2 0.20 -0.01 0.13 -0.04 1.90 2.18 1j3gA12 ARG 175 HB3 0.08 -0.00 0.11 -0.04 1.80 1.94 1j3gA12 ARG 175 HG2 0.01 0.04 0.03 -0.04 1.67 1.71 1j3gA12 ARG 175 HG3 0.08 -0.07 -0.00 -0.04 1.67 1.63 1j3gA12 ARG 175 HD2 0.02 -0.03 -0.06 -0.04 3.22 3.11 1j3gA12 ARG 175 HD3 0.02 -0.06 -0.10 -0.04 3.22 3.04 1j3gA12 ALA 176 H 0.00 0.44 -0.17 -0.55 8.40 8.12 1j3gA12 ALA 176 HA -0.02 -0.00 0.28 -0.75 4.34 3.84 1j3gA12 ALA 176 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.39 1j3gA12 LEU 177 H -0.06 0.47 -0.24 -0.55 8.37 8.00 1j3gA12 LEU 177 HA -0.04 -0.02 0.65 -0.75 4.35 4.18 1j3gA12 LEU 177 HB2 -0.00 0.12 0.10 -0.04 1.64 1.82 1j3gA12 LEU 177 HB3 0.00 -0.07 -0.06 -0.04 1.64 1.47 1j3gA12 LEU 177 HG -0.02 0.01 -0.01 -0.04 1.64 1.57 1j3gA12 LEU 177 HD13 0.06 -0.05 -0.17 -0.04 0.93 0.72 1j3gA12 LEU 177 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1j3gA12 VAL 178 H -0.25 0.46 -0.04 -0.55 8.24 7.86 1j3gA12 VAL 178 HA -0.15 -0.04 0.61 -0.75 4.13 3.79 1j3gA12 VAL 178 HB -0.44 0.12 0.12 -0.04 2.12 1.88 1j3gA12 VAL 178 HG13 -0.14 0.01 -0.00 -0.04 0.97 0.79 1j3gA12 VAL 178 HG23 -0.64 -0.02 0.03 -0.04 0.95 0.28 1j3gA12 THR 179 H -0.11 0.01 0.12 -0.55 8.28 7.75 1j3gA12 THR 179 HA -0.07 0.15 0.32 -0.75 4.39 4.04 1j3gA12 THR 179 HB -0.05 -0.04 0.10 -0.04 4.32 4.29 1j3gA12 THR 179 HG23 0.04 0.02 -0.28 -0.04 1.22 0.96 1j3gA12 PRO 180 HA -0.01 0.18 0.49 -0.51 4.44 4.59 1j3gA12 PRO 180 HB2 0.01 -0.03 0.19 -0.04 2.28 2.40 1j3gA12 PRO 180 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 1j3gA12 PRO 180 HG2 0.03 0.05 0.06 -0.04 2.03 2.14 1j3gA12 PRO 180 HG3 0.03 -0.00 0.10 -0.04 2.03 2.11 1j3gA12 PRO 180 HD2 0.05 0.13 0.16 -0.04 3.68 3.98 1j3gA12 PRO 180 HD3 0.01 0.24 0.18 -0.04 3.65 4.04 1j3gA12 SER 181 H 0.00 0.55 -0.77 -0.55 8.46 7.70 1j3gA12 SER 181 HA 0.02 -0.01 0.12 -0.75 4.49 3.87 1j3gA12 SER 181 HB2 0.01 0.04 -0.09 -0.04 3.95 3.87 1j3gA12 SER 181 HB3 0.02 0.10 0.05 -0.04 3.93 4.05 1j3gA12 SER 182 H 0.04 0.09 -0.59 -0.55 8.46 7.45 1j3gA12 SER 182 HA 0.04 0.04 0.42 -0.75 4.49 4.24 1j3gA12 SER 182 HB2 0.02 0.17 -0.28 -0.04 3.95 3.81 1j3gA12 SER 182 HB3 0.03 -0.00 -0.04 -0.04 3.93 3.87 1j3gA12 HIS 183 H 0.08 0.30 -0.05 -0.55 8.41 8.20 1j3gA12 HIS 183 HA -0.00 0.04 0.37 -0.75 4.63 4.29 1j3gA12 HIS 183 HB2 -0.01 0.04 -0.09 -0.04 3.26 3.16 1j3gA12 HIS 183 HB3 -0.00 -0.02 -0.02 -0.04 3.20 3.11 1j3gA12 HIS 183 HD2 -0.00 0.05 -0.17 -0.04 6.97 6.80 1j3gA12 HIS 183 HE1 -0.00 -0.03 0.02 -0.04 7.75 7.69 1j3gA12 LYS 184 H -0.27 0.11 0.06 -0.55 8.42 7.76 1j3gA12 LYS 184 HA -0.03 0.04 0.60 -0.75 4.32 4.17 1j3gA12 LYS 184 HB2 -0.08 -0.03 0.08 -0.04 1.87 1.80 1j3gA12 LYS 184 HB3 -0.14 -0.00 -0.00 -0.04 1.79 1.60 1j3gA12 LYS 184 HG2 -0.03 0.28 -0.10 -0.04 1.46 1.58 1j3gA12 LYS 184 HG3 -0.03 -0.05 0.07 -0.04 1.46 1.41 1j3gA12 LYS 184 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.57 1j3gA12 LYS 184 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.52 1j3gA12 LYS 184 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 1j3gA12 LYS 184 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 1j3gA12 GLU 185 H 0.01 0.08 0.16 -0.55 8.60 8.30 1j3gA12 GLU 185 HA 0.07 0.09 0.39 -0.75 4.29 4.10 1j3gA12 GLU 185 HB2 0.02 0.04 0.05 -0.04 2.09 2.17 1j3gA12 GLU 185 HB3 0.02 0.06 0.13 -0.04 1.99 2.17 1j3gA12 GLU 185 HG2 0.01 -0.03 0.03 -0.04 2.34 2.31 1j3gA12 GLU 185 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1j3gA12 MET 186 H 0.07 0.25 0.06 -0.55 8.47 8.31 1j3gA12 MET 186 HA 0.02 0.01 0.59 -0.75 4.52 4.38 1j3gA12 MET 186 HB2 -0.01 0.09 -0.33 -0.04 2.15 1.86 1j3gA12 MET 186 HB3 0.06 0.02 0.05 -0.04 2.03 2.13 1j3gA12 MET 186 HG2 0.01 -0.03 0.00 -0.04 2.63 2.57 1j3gA12 MET 186 HG3 -0.00 -0.02 -0.04 -0.04 2.56 2.45 1j3gA12 MET 186 HE3 0.01 -0.01 -0.05 -0.04 2.10 2.01 1j3gA12 THR 187 H 0.02 0.10 -0.03 -0.55 8.28 7.82 1j3gA12 THR 187 HA 0.02 0.05 0.15 -0.75 4.39 3.86 1j3gA12 THR 187 HB 0.03 0.12 -0.12 -0.04 4.32 4.31 1j3gA12 THR 187 HG23 0.02 0.00 0.01 -0.04 1.22 1.21