============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 17 1.000 18.062 2.439 6.496 -99.200 -91.000 PHE 21 1.000 22.343 -4.719 -0.959 -99.200 -91.000 PHE 36 1.000 11.623 -7.602 4.137 -99.200 -91.000 TYR 38 0.840 18.861 -0.802 -1.294 -99.200 -91.000 TRP 40 1.040 11.668 3.632 3.925 -99.200 -91.000 TRP6 40 1.020 13.437 3.882 5.520 -99.200 -91.000 TYR 47 0.840 15.542 9.531 -9.512 -99.200 -91.000 TYR 73 0.840 8.438 -8.706 5.270 -99.200 -91.000 PHE 75 1.000 0.231 -0.629 5.492 -99.200 -91.000 TYR 76 0.840 6.640 -1.001 4.921 -99.200 -91.000 TYR 82 0.840 -1.728 5.502 -4.252 -99.200 -91.000 TYR 87 0.840 -4.167 3.990 -10.291 -99.200 -91.000 TYR 93 0.840 1.384 -7.194 -3.661 -99.200 -91.000 HIS 147 0.900 -38.025 -12.419 2.853 -99.200 -91.000 HIS 148 0.900 -34.567 -6.637 1.217 -99.200 -91.000 HIS 149 0.900 -40.975 -12.669 -3.258 -99.200 -91.000 HIS 150 0.900 -37.250 -10.970 -6.591 -99.200 -91.000 HIS 151 0.900 -46.212 -7.169 -8.205 -99.200 -91.000 HIS 152 0.900 -46.492 -13.110 -13.039 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pc2A6 MET 1 HA 0.01 -0.09 0.17 -0.75 4.52 3.87 1pc2A6 MET 1 HB2 0.01 -0.00 0.11 -0.04 2.15 2.22 1pc2A6 MET 1 HB3 0.01 0.00 -0.04 -0.04 2.03 1.96 1pc2A6 MET 1 HG2 0.01 0.01 0.01 -0.04 2.63 2.61 1pc2A6 MET 1 HG3 0.01 -0.01 0.02 -0.04 2.56 2.54 1pc2A6 MET 1 HE3 0.01 0.00 0.00 -0.04 2.10 2.08 1pc2A6 GLU 2 H 0.01 0.07 0.02 -0.55 8.60 8.15 1pc2A6 GLU 2 HA 0.01 0.09 0.49 -0.75 4.29 4.12 1pc2A6 GLU 2 HB2 0.01 0.19 -0.26 -0.04 2.09 1.99 1pc2A6 GLU 2 HB3 0.01 -0.08 -0.02 -0.04 1.99 1.85 1pc2A6 GLU 2 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.24 1pc2A6 GLU 2 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.17 1pc2A6 ALA 3 H 0.01 0.11 0.13 -0.55 8.40 8.11 1pc2A6 ALA 3 HA 0.01 0.12 0.78 -0.75 4.34 4.50 1pc2A6 ALA 3 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1pc2A6 VAL 4 H 0.01 0.15 0.15 -0.55 8.24 8.00 1pc2A6 VAL 4 HA 0.01 0.05 0.39 -0.75 4.13 3.82 1pc2A6 VAL 4 HB 0.01 0.05 0.08 -0.04 2.12 2.21 1pc2A6 VAL 4 HG13 0.01 -0.02 0.02 -0.04 0.97 0.93 1pc2A6 VAL 4 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.74 1pc2A6 LEU 5 H 0.01 0.15 0.12 -0.55 8.37 8.10 1pc2A6 LEU 5 HA 0.01 0.14 0.65 -0.75 4.35 4.40 1pc2A6 LEU 5 HB2 0.01 -0.01 0.20 -0.04 1.64 1.79 1pc2A6 LEU 5 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 1pc2A6 LEU 5 HG 0.02 0.00 0.04 -0.04 1.64 1.66 1pc2A6 LEU 5 HD13 0.02 0.04 0.01 -0.04 0.93 0.96 1pc2A6 LEU 5 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.76 1pc2A6 ASN 6 H 0.01 0.33 0.07 -0.55 8.53 8.39 1pc2A6 ASN 6 HA -0.00 0.12 0.48 -0.75 4.76 4.60 1pc2A6 ASN 6 HB2 0.00 0.02 0.05 -0.04 2.88 2.91 1pc2A6 ASN 6 HB3 0.00 0.00 0.07 -0.04 2.79 2.82 1pc2A6 ASN 6 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 1pc2A6 ASN 6 HD22 0.00 -0.01 0.05 -0.04 7.74 7.74 1pc2A6 GLU 7 H -0.00 0.08 -1.12 -0.55 8.60 7.01 1pc2A6 GLU 7 HA -0.02 0.00 0.39 -0.75 4.29 3.91 1pc2A6 GLU 7 HB2 -0.00 0.18 -0.08 -0.04 2.09 2.15 1pc2A6 GLU 7 HB3 0.00 -0.05 -0.12 -0.04 1.99 1.77 1pc2A6 GLU 7 HG2 -0.00 0.05 -0.60 -0.04 2.34 1.74 1pc2A6 GLU 7 HG3 -0.02 -0.02 -0.07 -0.04 2.34 2.19 1pc2A6 LEU 8 H -0.03 0.11 0.02 -0.55 8.37 7.92 1pc2A6 LEU 8 HA -0.00 0.06 0.35 -0.75 4.35 4.00 1pc2A6 LEU 8 HB2 -0.03 0.14 0.18 -0.04 1.64 1.89 1pc2A6 LEU 8 HB3 -0.03 0.05 0.12 -0.04 1.64 1.73 1pc2A6 LEU 8 HG -0.07 0.03 0.12 -0.04 1.64 1.68 1pc2A6 LEU 8 HD13 -0.14 0.02 0.08 -0.04 0.93 0.86 1pc2A6 LEU 8 HD23 -0.09 0.01 0.07 -0.04 0.89 0.84 1pc2A6 VAL 9 H -0.04 0.11 0.12 -0.55 8.24 7.88 1pc2A6 VAL 9 HA 0.01 0.11 0.67 -0.75 4.13 4.17 1pc2A6 VAL 9 HB -0.06 -0.08 0.03 -0.04 2.12 1.96 1pc2A6 VAL 9 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.78 1pc2A6 VAL 9 HG23 -0.04 0.04 0.04 -0.04 0.95 0.95 1pc2A6 SER 10 H 0.02 0.15 0.17 -0.55 8.46 8.25 1pc2A6 SER 10 HA 0.01 0.17 0.57 -0.75 4.49 4.49 1pc2A6 SER 10 HB2 0.03 -0.13 0.20 -0.04 3.95 4.02 1pc2A6 SER 10 HB3 0.02 -0.02 0.11 -0.04 3.93 4.00 1pc2A6 VAL 11 H 0.01 0.27 0.18 -0.55 8.24 8.16 1pc2A6 VAL 11 HA 0.02 0.07 0.33 -0.75 4.13 3.79 1pc2A6 VAL 11 HB 0.02 0.01 0.15 -0.04 2.12 2.25 1pc2A6 VAL 11 HG13 0.02 0.00 -0.09 -0.04 0.97 0.87 1pc2A6 VAL 11 HG23 0.04 0.03 0.07 -0.04 0.95 1.06 1pc2A6 GLU 12 H 0.02 0.02 -0.65 -0.55 8.60 7.44 1pc2A6 GLU 12 HA 0.02 0.09 0.43 -0.75 4.29 4.08 1pc2A6 GLU 12 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 1pc2A6 GLU 12 HB3 0.02 0.06 0.01 -0.04 1.99 2.05 1pc2A6 GLU 12 HG2 0.02 0.04 0.00 -0.04 2.34 2.36 1pc2A6 GLU 12 HG3 0.02 -0.08 0.01 -0.04 2.34 2.26 1pc2A6 ASP 13 H 0.03 0.22 -0.03 -0.55 8.40 8.06 1pc2A6 ASP 13 HA 0.09 0.05 0.44 -0.75 4.63 4.46 1pc2A6 ASP 13 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 1pc2A6 ASP 13 HB3 0.03 0.04 0.07 -0.04 2.70 2.81 1pc2A6 LEU 14 H -0.02 0.37 -0.31 -0.55 8.37 7.87 1pc2A6 LEU 14 HA -0.12 0.10 0.40 -0.75 4.35 3.98 1pc2A6 LEU 14 HB2 -0.03 -0.00 -0.03 -0.04 1.64 1.54 1pc2A6 LEU 14 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1pc2A6 LEU 14 HG -0.02 -0.05 -0.06 -0.04 1.64 1.46 1pc2A6 LEU 14 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 1pc2A6 LEU 14 HD23 -0.15 0.01 -0.12 -0.04 0.89 0.59 1pc2A6 LEU 15 H 0.02 0.62 -0.02 -0.55 8.37 8.44 1pc2A6 LEU 15 HA 0.06 0.06 0.55 -0.75 4.35 4.27 1pc2A6 LEU 15 HB2 0.02 0.06 0.11 -0.04 1.64 1.79 1pc2A6 LEU 15 HB3 0.02 -0.03 0.05 -0.04 1.64 1.64 1pc2A6 LEU 15 HG 0.02 0.12 0.14 -0.04 1.64 1.88 1pc2A6 LEU 15 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 1pc2A6 LEU 15 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1pc2A6 LYS 16 H 0.03 0.66 -0.08 -0.55 8.42 8.48 1pc2A6 LYS 16 HA -0.02 -0.01 0.39 -0.75 4.32 3.93 1pc2A6 LYS 16 HB2 0.01 -0.00 0.13 -0.04 1.87 1.97 1pc2A6 LYS 16 HB3 0.06 0.02 0.20 -0.04 1.79 2.03 1pc2A6 LYS 16 HG2 -0.11 -0.06 -0.01 -0.04 1.46 1.24 1pc2A6 LYS 16 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1pc2A6 LYS 16 HD2 -0.18 0.07 -0.34 -0.04 1.69 1.19 1pc2A6 LYS 16 HD3 -0.41 -0.04 -0.15 -0.04 1.68 1.04 1pc2A6 LYS 16 HE2 0.17 -0.02 0.01 -0.04 2.99 3.11 1pc2A6 LYS 16 HE3 0.33 0.00 -0.02 -0.04 2.99 3.26 1pc2A6 PHE 17 H 0.17 0.41 -0.36 -0.55 8.34 8.01 1pc2A6 PHE 17 HA 0.05 0.03 0.55 -0.75 4.62 4.50 1pc2A6 PHE 17 HB2 -0.12 0.21 0.15 -0.04 3.15 3.36 1pc2A6 PHE 17 HB3 0.07 0.01 -0.03 -0.04 3.06 3.07 1pc2A6 PHE 17 HD2 0.06 0.02 -0.01 -0.04 7.28 7.31 1pc2A6 PHE 17 HE2 0.30 -0.03 -0.02 -0.04 7.38 7.59 1pc2A6 PHE 17 HZ 0.29 -0.01 -0.01 -0.04 7.32 7.54 1pc2A6 GLU 18 H 0.14 0.24 -0.35 -0.55 8.60 8.08 1pc2A6 GLU 18 HA -0.25 0.03 0.47 -0.75 4.29 3.78 1pc2A6 GLU 18 HB2 0.18 0.17 0.18 -0.04 2.09 2.58 1pc2A6 GLU 18 HB3 0.04 0.02 0.14 -0.04 1.99 2.15 1pc2A6 GLU 18 HG2 -0.05 -0.04 -0.05 -0.04 2.34 2.15 1pc2A6 GLU 18 HG3 -0.31 -0.01 0.04 -0.04 2.34 2.02 1pc2A6 LYS 19 H 0.02 0.86 -0.15 -0.55 8.42 8.58 1pc2A6 LYS 19 HA -0.01 -0.01 0.37 -0.75 4.32 3.93 1pc2A6 LYS 19 HB2 -0.01 -0.04 0.08 -0.04 1.87 1.85 1pc2A6 LYS 19 HB3 -0.03 0.25 0.21 -0.04 1.79 2.18 1pc2A6 LYS 19 HG2 -0.05 0.02 -0.17 -0.04 1.46 1.22 1pc2A6 LYS 19 HG3 -0.03 -0.09 -0.09 -0.04 1.46 1.21 1pc2A6 LYS 19 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1pc2A6 LYS 19 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 1pc2A6 LYS 19 HE2 -0.03 -0.00 -0.01 -0.04 2.99 2.91 1pc2A6 LYS 19 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 1pc2A6 LYS 20 H -0.04 0.38 -0.28 -0.55 8.42 7.93 1pc2A6 LYS 20 HA -0.05 -0.01 0.42 -0.75 4.32 3.93 1pc2A6 LYS 20 HB2 -0.02 0.21 0.19 -0.04 1.87 2.20 1pc2A6 LYS 20 HB3 0.00 -0.08 0.01 -0.04 1.79 1.68 1pc2A6 LYS 20 HG2 -0.08 -0.04 0.06 -0.04 1.46 1.35 1pc2A6 LYS 20 HG3 -0.14 0.04 0.08 -0.04 1.46 1.41 1pc2A6 LYS 20 HD2 -0.28 -0.01 0.01 -0.04 1.69 1.36 1pc2A6 LYS 20 HD3 -0.61 0.05 0.04 -0.04 1.68 1.13 1pc2A6 LYS 20 HE2 -0.11 -0.00 -0.01 -0.04 2.99 2.82 1pc2A6 LYS 20 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 1pc2A6 PHE 21 H 0.07 0.47 -0.21 -0.55 8.34 8.13 1pc2A6 PHE 21 HA -0.10 -0.09 0.33 -0.75 4.62 4.01 1pc2A6 PHE 21 HB2 -0.39 0.01 0.05 -0.04 3.15 2.78 1pc2A6 PHE 21 HB3 -0.48 0.17 0.14 -0.04 3.06 2.85 1pc2A6 PHE 21 HD2 -0.18 0.00 -0.19 -0.04 7.28 6.87 1pc2A6 PHE 21 HE2 -0.07 -0.00 -0.06 -0.04 7.38 7.21 1pc2A6 PHE 21 HZ -0.05 0.01 -0.04 -0.04 7.32 7.20 1pc2A6 GLN 22 H 0.01 0.50 -0.45 -0.55 8.47 7.99 1pc2A6 GLN 22 HA -0.11 0.03 0.49 -0.75 4.36 4.01 1pc2A6 GLN 22 HB2 -0.01 0.15 0.25 -0.04 2.15 2.49 1pc2A6 GLN 22 HB3 -0.03 -0.05 0.00 -0.04 2.02 1.90 1pc2A6 GLN 22 HG2 0.10 0.05 -0.04 -0.04 2.40 2.47 1pc2A6 GLN 22 HG3 0.02 -0.05 -0.05 -0.04 2.39 2.27 1pc2A6 GLN 22 HE21 0.05 -0.00 -0.03 -0.04 6.97 6.94 1pc2A6 GLN 22 HE22 0.06 -0.02 -0.05 -0.04 7.69 7.64 1pc2A6 SER 23 H -0.06 0.69 0.14 -0.55 8.46 8.67 1pc2A6 SER 23 HA -0.07 0.02 0.45 -0.75 4.49 4.14 1pc2A6 SER 23 HB2 -0.05 -0.02 0.07 -0.04 3.95 3.91 1pc2A6 SER 23 HB3 -0.05 0.04 0.14 -0.04 3.93 4.02 1pc2A6 GLU 24 H -0.11 0.72 0.02 -0.55 8.60 8.69 1pc2A6 GLU 24 HA -0.08 0.00 0.44 -0.75 4.29 3.89 1pc2A6 GLU 24 HB2 -0.17 0.03 0.13 -0.04 2.09 2.03 1pc2A6 GLU 24 HB3 -0.09 -0.04 0.22 -0.04 1.99 2.04 1pc2A6 GLU 24 HG2 -0.06 0.10 0.16 -0.04 2.34 2.50 1pc2A6 GLU 24 HG3 -0.02 -0.14 0.01 -0.04 2.34 2.15 1pc2A6 LYS 25 H -0.34 0.40 -0.41 -0.55 8.42 7.52 1pc2A6 LYS 25 HA -0.25 -0.06 0.23 -0.75 4.32 3.48 1pc2A6 LYS 25 HB2 -0.91 0.05 0.13 -0.04 1.87 1.09 1pc2A6 LYS 25 HB3 -0.38 0.10 0.18 -0.04 1.79 1.65 1pc2A6 LYS 25 HG2 -0.17 0.01 -0.17 -0.04 1.46 1.09 1pc2A6 LYS 25 HG3 -0.23 -0.07 -0.01 -0.04 1.46 1.11 1pc2A6 LYS 25 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.52 1pc2A6 LYS 25 HD3 -0.46 -0.03 -0.03 -0.04 1.68 1.13 1pc2A6 LYS 25 HE2 -0.19 0.07 -0.04 -0.04 2.99 2.79 1pc2A6 LYS 25 HE3 -0.07 0.01 -0.05 -0.04 2.99 2.84 1pc2A6 ALA 26 H -0.15 0.66 -0.14 -0.55 8.40 8.23 1pc2A6 ALA 26 HA -0.07 -0.02 0.39 -0.75 4.34 3.89 1pc2A6 ALA 26 HB3 -0.06 0.02 0.14 -0.04 1.41 1.47 1pc2A6 ALA 27 H -0.08 0.56 -0.27 -0.55 8.40 8.06 1pc2A6 ALA 27 HA -0.04 -0.03 0.37 -0.75 4.34 3.89 1pc2A6 ALA 27 HB3 -0.05 0.03 0.12 -0.04 1.41 1.47 1pc2A6 GLY 28 H -0.08 0.36 -1.05 -0.55 8.43 7.11 1pc2A6 GLY 28 HA2 -0.06 0.03 0.30 -0.51 4.01 3.78 1pc2A6 GLY 28 HA3 -0.04 0.05 0.66 -0.51 4.01 4.17 1pc2A6 SER 29 H -0.08 0.40 -0.07 -0.55 8.46 8.16 1pc2A6 SER 29 HA -0.05 0.05 0.64 -0.75 4.49 4.38 1pc2A6 SER 29 HB2 -0.04 -0.02 -0.07 -0.04 3.95 3.79 1pc2A6 SER 29 HB3 -0.02 -0.08 -0.09 -0.04 3.93 3.69 1pc2A6 VAL 30 H -0.06 0.20 0.03 -0.55 8.24 7.85 1pc2A6 VAL 30 HA -0.12 0.09 0.72 -0.75 4.13 4.07 1pc2A6 VAL 30 HB -0.05 0.01 0.07 -0.04 2.12 2.11 1pc2A6 VAL 30 HG13 0.01 -0.01 -0.16 -0.04 0.97 0.77 1pc2A6 VAL 30 HG23 -0.40 0.02 -0.17 -0.04 0.95 0.36 1pc2A6 SER 31 H -0.01 0.16 0.10 -0.55 8.46 8.17 1pc2A6 SER 31 HA 0.04 0.16 0.52 -0.75 4.49 4.46 1pc2A6 SER 31 HB2 0.06 -0.12 0.16 -0.04 3.95 4.02 1pc2A6 SER 31 HB3 0.07 -0.04 0.10 -0.04 3.93 4.02 1pc2A6 LYS 32 H 0.08 0.25 0.21 -0.55 8.42 8.41 1pc2A6 LYS 32 HA 0.07 0.12 0.36 -0.75 4.32 4.12 1pc2A6 LYS 32 HB2 0.19 -0.03 0.09 -0.04 1.87 2.08 1pc2A6 LYS 32 HB3 0.28 0.06 0.09 -0.04 1.79 2.18 1pc2A6 LYS 32 HG2 0.07 0.07 0.09 -0.04 1.46 1.65 1pc2A6 LYS 32 HG3 0.08 -0.05 0.19 -0.04 1.46 1.64 1pc2A6 LYS 32 HD2 0.13 -0.06 0.08 -0.04 1.69 1.79 1pc2A6 LYS 32 HD3 0.17 0.10 0.07 -0.04 1.68 1.98 1pc2A6 LYS 32 HE2 0.06 0.02 0.07 -0.04 2.99 3.11 1pc2A6 LYS 32 HE3 0.06 -0.05 0.07 -0.04 2.99 3.04 1pc2A6 SER 33 H 0.14 0.05 -0.38 -0.55 8.46 7.73 1pc2A6 SER 33 HA 0.22 0.10 0.39 -0.75 4.49 4.44 1pc2A6 SER 33 HB2 0.13 -0.05 0.05 -0.04 3.95 4.05 1pc2A6 SER 33 HB3 0.15 0.06 -0.00 -0.04 3.93 4.10 1pc2A6 THR 34 H 0.16 0.12 -0.17 -0.55 8.28 7.84 1pc2A6 THR 34 HA 0.34 0.07 0.40 -0.75 4.39 4.44 1pc2A6 THR 34 HB 0.13 0.06 0.08 -0.04 4.32 4.55 1pc2A6 THR 34 HG23 0.21 0.02 -0.21 -0.04 1.22 1.20 1pc2A6 GLN 35 H 0.17 0.47 -0.22 -0.55 8.47 8.34 1pc2A6 GLN 35 HA 0.26 0.04 0.35 -0.75 4.36 4.25 1pc2A6 GLN 35 HB2 0.09 0.07 -0.00 -0.04 2.15 2.26 1pc2A6 GLN 35 HB3 -0.13 0.06 -0.02 -0.04 2.02 1.89 1pc2A6 GLN 35 HG2 0.32 -0.02 -0.03 -0.04 2.40 2.62 1pc2A6 GLN 35 HG3 0.04 0.04 -0.04 -0.04 2.39 2.39 1pc2A6 GLN 35 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 1pc2A6 GLN 35 HE22 0.08 0.02 -0.02 -0.04 7.69 7.72 1pc2A6 PHE 36 H 0.17 0.67 -0.17 -0.55 8.34 8.46 1pc2A6 PHE 36 HA -0.07 0.04 0.43 -0.75 4.62 4.27 1pc2A6 PHE 36 HB2 0.01 0.18 0.22 -0.04 3.15 3.51 1pc2A6 PHE 36 HB3 -0.04 -0.04 -0.02 -0.04 3.06 2.91 1pc2A6 PHE 36 HD2 -0.15 0.00 -0.01 -0.04 7.28 7.08 1pc2A6 PHE 36 HE2 -0.52 0.01 -0.03 -0.04 7.38 6.80 1pc2A6 PHE 36 HZ -1.40 0.06 -0.20 -0.04 7.32 5.74 1pc2A6 GLU 37 H 0.26 0.67 -0.03 -0.55 8.60 8.96 1pc2A6 GLU 37 HA 0.26 0.01 0.46 -0.75 4.29 4.27 1pc2A6 GLU 37 HB2 0.34 0.06 0.09 -0.04 2.09 2.54 1pc2A6 GLU 37 HB3 -0.12 -0.05 0.10 -0.04 1.99 1.89 1pc2A6 GLU 37 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 1pc2A6 GLU 37 HG3 0.20 0.15 0.13 -0.04 2.34 2.78 1pc2A6 TYR 38 H 0.23 0.29 -0.75 -0.55 8.29 7.51 1pc2A6 TYR 38 HA -0.07 0.02 0.50 -0.75 4.56 4.24 1pc2A6 TYR 38 HB2 0.13 0.03 0.04 -0.04 3.06 3.23 1pc2A6 TYR 38 HB3 -0.02 0.14 0.19 -0.04 2.98 3.26 1pc2A6 TYR 38 HD2 -0.19 0.01 -0.08 -0.04 7.15 6.85 1pc2A6 TYR 38 HE2 -0.31 0.00 -0.04 -0.04 6.85 6.47 1pc2A6 ALA 39 H -0.05 0.46 -0.10 -0.55 8.40 8.16 1pc2A6 ALA 39 HA -0.45 0.02 0.51 -0.75 4.34 3.67 1pc2A6 ALA 39 HB3 -0.13 0.05 0.15 -0.04 1.41 1.44 1pc2A6 TRP 40 H 0.06 0.39 -0.22 -0.55 7.97 7.65 1pc2A6 TRP 40 HA -0.10 0.02 0.31 -0.75 4.62 4.09 1pc2A6 TRP 40 HB2 -0.25 -0.01 0.05 -0.04 3.23 2.97 1pc2A6 TRP 40 HB3 -0.24 0.07 0.13 -0.04 3.23 3.15 1pc2A6 TRP 40 HD1 -0.01 -0.02 -0.17 -0.04 7.22 6.98 1pc2A6 TRP 40 HE1 -0.02 -0.01 -0.12 -0.04 10.20 10.01 1pc2A6 TRP 40 HE3 -0.50 -0.00 0.18 -0.04 7.59 7.22 1pc2A6 TRP 40 HZ2 -0.03 -0.03 -0.03 -0.04 7.44 7.32 1pc2A6 TRP 40 HZ3 -1.39 -0.04 0.02 -0.04 7.13 5.68 1pc2A6 TRP 40 HH2 -0.02 -0.03 -0.00 -0.04 7.19 7.10 1pc2A6 CYS 41 H -0.76 0.36 -0.33 -0.55 8.50 7.21 1pc2A6 CYS 41 HA -1.19 -0.01 0.27 -0.75 4.58 2.90 1pc2A6 CYS 41 HB2 -0.46 0.11 0.06 -0.04 2.97 2.64 1pc2A6 CYS 41 HB3 -0.56 -0.09 0.00 -0.04 2.97 2.29 1pc2A6 LEU 42 H -0.43 0.33 -0.41 -0.55 8.37 7.31 1pc2A6 LEU 42 HA -0.19 -0.02 0.50 -0.75 4.35 3.88 1pc2A6 LEU 42 HB2 -0.37 0.08 0.22 -0.04 1.64 1.53 1pc2A6 LEU 42 HB3 -0.20 0.08 0.03 -0.04 1.64 1.51 1pc2A6 LEU 42 HG -0.40 0.00 -0.03 -0.04 1.64 1.18 1pc2A6 LEU 42 HD13 -0.77 0.02 -0.03 -0.04 0.93 0.11 1pc2A6 LEU 42 HD23 -0.11 -0.04 0.02 -0.04 0.89 0.73 1pc2A6 VAL 43 H -0.15 0.90 0.08 -0.55 8.24 8.52 1pc2A6 VAL 43 HA -0.04 -0.09 0.38 -0.75 4.13 3.62 1pc2A6 VAL 43 HB 0.09 0.11 0.08 -0.04 2.12 2.36 1pc2A6 VAL 43 HG13 0.08 -0.02 -0.02 -0.04 0.97 0.97 1pc2A6 VAL 43 HG23 -0.01 -0.05 -0.10 -0.04 0.95 0.75 1pc2A6 ARG 44 H -0.09 0.28 -0.97 -0.55 8.46 7.13 1pc2A6 ARG 44 HA 0.01 0.15 0.73 -0.75 4.34 4.48 1pc2A6 ARG 44 HB2 0.15 0.00 -0.05 -0.04 1.90 1.96 1pc2A6 ARG 44 HB3 -0.02 0.01 0.05 -0.04 1.80 1.80 1pc2A6 ARG 44 HG2 0.03 -0.10 0.12 -0.04 1.67 1.68 1pc2A6 ARG 44 HG3 0.07 0.04 0.04 -0.04 1.67 1.77 1pc2A6 ARG 44 HD2 0.12 -0.02 -0.02 -0.04 3.22 3.25 1pc2A6 ARG 44 HD3 0.23 0.00 -0.04 -0.04 3.22 3.38 1pc2A6 SER 45 H -0.08 0.52 -0.28 -0.55 8.46 8.08 1pc2A6 SER 45 HA -0.13 0.05 0.80 -0.75 4.49 4.46 1pc2A6 SER 45 HB2 -0.07 0.04 0.15 -0.04 3.95 4.03 1pc2A6 SER 45 HB3 -0.05 0.20 0.18 -0.04 3.93 4.22 1pc2A6 LYS 46 H -0.40 0.10 0.19 -0.55 8.42 7.76 1pc2A6 LYS 46 HA -0.19 0.19 0.51 -0.75 4.32 4.07 1pc2A6 LYS 46 HB2 -0.26 -0.01 0.13 -0.04 1.87 1.69 1pc2A6 LYS 46 HB3 -0.68 -0.04 0.10 -0.04 1.79 1.12 1pc2A6 LYS 46 HG2 -0.23 -0.04 0.01 -0.04 1.46 1.16 1pc2A6 LYS 46 HG3 -0.15 0.06 0.15 -0.04 1.46 1.48 1pc2A6 LYS 46 HD2 -0.11 0.01 0.04 -0.04 1.69 1.60 1pc2A6 LYS 46 HD3 -0.16 -0.03 0.03 -0.04 1.68 1.48 1pc2A6 LYS 46 HE2 -0.04 -0.02 0.02 -0.04 2.99 2.90 1pc2A6 LYS 46 HE3 -0.05 0.02 0.04 -0.04 2.99 2.96 1pc2A6 TYR 47 H -0.37 -0.01 -0.29 -0.55 8.29 7.06 1pc2A6 TYR 47 HA -0.03 0.17 0.74 -0.75 4.56 4.68 1pc2A6 TYR 47 HB2 -0.05 -0.05 0.05 -0.04 3.06 2.97 1pc2A6 TYR 47 HB3 -0.03 -0.02 0.06 -0.04 2.98 2.94 1pc2A6 TYR 47 HD2 -0.03 0.04 -0.01 -0.04 7.15 7.11 1pc2A6 TYR 47 HE2 -0.02 0.04 -0.00 -0.04 6.85 6.82 1pc2A6 ASN 48 H 0.08 0.20 0.18 -0.55 8.53 8.44 1pc2A6 ASN 48 HA -0.01 0.21 0.48 -0.75 4.76 4.68 1pc2A6 ASN 48 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 1pc2A6 ASN 48 HB3 -0.01 0.04 0.05 -0.04 2.79 2.83 1pc2A6 ASN 48 HD21 0.01 -0.05 0.09 -0.04 7.03 7.04 1pc2A6 ASN 48 HD22 -0.00 0.08 0.05 -0.04 7.74 7.83 1pc2A6 ASP 49 H 0.03 0.14 0.01 -0.55 8.40 8.03 1pc2A6 ASP 49 HA -0.01 0.08 0.33 -0.75 4.63 4.27 1pc2A6 ASP 49 HB2 -0.01 0.04 0.10 -0.04 2.71 2.80 1pc2A6 ASP 49 HB3 -0.01 -0.02 0.00 -0.04 2.70 2.63 1pc2A6 ASP 50 H 0.05 0.07 -0.72 -0.55 8.40 7.24 1pc2A6 ASP 50 HA -0.05 0.06 0.40 -0.75 4.63 4.28 1pc2A6 ASP 50 HB2 0.05 0.17 0.06 -0.04 2.71 2.96 1pc2A6 ASP 50 HB3 -0.05 0.07 0.05 -0.04 2.70 2.72 1pc2A6 ILE 51 H -0.02 0.39 -0.19 -0.55 8.25 7.88 1pc2A6 ILE 51 HA -0.06 0.05 0.50 -0.75 4.18 3.92 1pc2A6 ILE 51 HB -0.03 0.00 0.20 -0.04 1.89 2.02 1pc2A6 ILE 51 HG12 -0.04 0.09 0.09 -0.04 1.49 1.59 1pc2A6 ILE 51 HG13 -0.03 0.07 0.12 -0.04 1.21 1.32 1pc2A6 ILE 51 HG23 -0.03 -0.00 0.04 -0.04 0.93 0.90 1pc2A6 ILE 51 HD13 -0.04 0.01 0.02 -0.04 0.88 0.82 1pc2A6 ARG 52 H -0.03 0.69 0.07 -0.55 8.46 8.64 1pc2A6 ARG 52 HA -0.03 0.02 0.34 -0.75 4.34 3.93 1pc2A6 ARG 52 HB2 -0.02 0.00 0.04 -0.04 1.90 1.88 1pc2A6 ARG 52 HB3 -0.02 0.04 0.02 -0.04 1.80 1.79 1pc2A6 ARG 52 HG2 -0.02 0.00 -0.00 -0.04 1.67 1.61 1pc2A6 ARG 52 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.67 1pc2A6 ARG 52 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 1pc2A6 ARG 52 HD3 -0.01 0.00 -0.03 -0.04 3.22 3.14 1pc2A6 LYS 53 H -0.05 0.28 -0.81 -0.55 8.42 7.28 1pc2A6 LYS 53 HA -0.05 0.05 0.58 -0.75 4.32 4.14 1pc2A6 LYS 53 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.82 1pc2A6 LYS 53 HB3 -0.08 0.09 0.17 -0.04 1.79 1.93 1pc2A6 LYS 53 HG2 -0.14 0.01 -0.26 -0.04 1.46 1.03 1pc2A6 LYS 53 HG3 -0.07 -0.05 -0.01 -0.04 1.46 1.29 1pc2A6 LYS 53 HD2 -0.04 -0.02 -0.04 -0.04 1.69 1.56 1pc2A6 LYS 53 HD3 -0.06 -0.01 -0.04 -0.04 1.68 1.52 1pc2A6 LYS 53 HE2 -0.07 0.01 -0.06 -0.04 2.99 2.83 1pc2A6 LYS 53 HE3 -0.04 -0.01 -0.06 -0.04 2.99 2.84 1pc2A6 GLY 54 H -0.11 0.59 -0.01 -0.55 8.43 8.37 1pc2A6 GLY 54 HA2 -0.19 -0.03 0.45 -0.51 4.01 3.73 1pc2A6 GLY 54 HA3 -0.14 0.09 0.40 -0.51 4.01 3.85 1pc2A6 ILE 55 H -0.06 0.89 -0.22 -0.55 8.25 8.31 1pc2A6 ILE 55 HA -0.05 -0.00 0.40 -0.75 4.18 3.77 1pc2A6 ILE 55 HB -0.03 0.10 0.06 -0.04 1.89 1.98 1pc2A6 ILE 55 HG12 -0.05 -0.06 -0.03 -0.04 1.49 1.31 1pc2A6 ILE 55 HG13 -0.03 0.07 -0.02 -0.04 1.21 1.18 1pc2A6 ILE 55 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.73 1pc2A6 ILE 55 HD13 -0.02 -0.01 -0.24 -0.04 0.88 0.57 1pc2A6 VAL 56 H -0.04 0.36 -0.30 -0.55 8.24 7.71 1pc2A6 VAL 56 HA -0.01 -0.00 0.40 -0.75 4.13 3.76 1pc2A6 VAL 56 HB -0.04 0.13 0.22 -0.04 2.12 2.39 1pc2A6 VAL 56 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1pc2A6 VAL 56 HG23 -0.01 0.00 0.11 -0.04 0.95 1.00 1pc2A6 LEU 57 H -0.08 0.67 -0.12 -0.55 8.37 8.30 1pc2A6 LEU 57 HA -0.09 -0.01 0.33 -0.75 4.35 3.82 1pc2A6 LEU 57 HB2 -0.14 0.13 0.19 -0.04 1.64 1.77 1pc2A6 LEU 57 HB3 -0.15 -0.03 0.00 -0.04 1.64 1.42 1pc2A6 LEU 57 HG -0.10 0.21 0.02 -0.04 1.64 1.72 1pc2A6 LEU 57 HD13 -0.17 -0.03 -0.07 -0.04 0.93 0.62 1pc2A6 LEU 57 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1pc2A6 LEU 58 H -0.10 0.49 -0.36 -0.55 8.37 7.86 1pc2A6 LEU 58 HA -0.29 -0.00 0.50 -0.75 4.35 3.80 1pc2A6 LEU 58 HB2 -0.01 0.11 0.16 -0.04 1.64 1.86 1pc2A6 LEU 58 HB3 0.10 -0.07 0.02 -0.04 1.64 1.64 1pc2A6 LEU 58 HG -0.08 0.10 0.07 -0.04 1.64 1.69 1pc2A6 LEU 58 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.82 1pc2A6 LEU 58 HD23 0.09 -0.02 0.02 -0.04 0.89 0.94 1pc2A6 GLU 59 H -0.02 0.68 0.03 -0.55 8.60 8.75 1pc2A6 GLU 59 HA 0.08 -0.04 0.37 -0.75 4.29 3.94 1pc2A6 GLU 59 HB2 0.01 0.09 0.20 -0.04 2.09 2.35 1pc2A6 GLU 59 HB3 0.05 -0.05 0.02 -0.04 1.99 1.98 1pc2A6 GLU 59 HG2 0.13 -0.06 0.03 -0.04 2.34 2.40 1pc2A6 GLU 59 HG3 0.02 0.17 0.08 -0.04 2.34 2.56 1pc2A6 GLU 60 H -0.04 0.57 -0.40 -0.55 8.60 8.17 1pc2A6 GLU 60 HA 0.00 0.03 0.47 -0.75 4.29 4.04 1pc2A6 GLU 60 HB2 -0.07 0.12 0.06 -0.04 2.09 2.17 1pc2A6 GLU 60 HB3 -0.03 -0.06 0.00 -0.04 1.99 1.87 1pc2A6 GLU 60 HG2 -0.02 0.13 -0.01 -0.04 2.34 2.39 1pc2A6 GLU 60 HG3 -0.02 -0.06 -0.06 -0.04 2.34 2.15 1pc2A6 LEU 61 H -0.15 0.35 -0.16 -0.55 8.37 7.87 1pc2A6 LEU 61 HA -0.07 0.03 0.49 -0.75 4.35 4.04 1pc2A6 LEU 61 HB2 -0.66 0.07 0.13 -0.04 1.64 1.14 1pc2A6 LEU 61 HB3 -0.41 -0.09 0.00 -0.04 1.64 1.10 1pc2A6 LEU 61 HG -0.32 0.08 0.04 -0.04 1.64 1.40 1pc2A6 LEU 61 HD13 -1.17 -0.03 -0.11 -0.04 0.93 -0.42 1pc2A6 LEU 61 HD23 -0.21 -0.03 0.00 -0.04 0.89 0.62 1pc2A6 LEU 62 H 0.06 0.53 -0.20 -0.55 8.37 8.21 1pc2A6 LEU 62 HA 0.37 -0.08 0.29 -0.75 4.35 4.18 1pc2A6 LEU 62 HB2 0.15 0.20 0.13 -0.04 1.64 2.07 1pc2A6 LEU 62 HB3 0.18 -0.03 -0.03 -0.04 1.64 1.72 1pc2A6 LEU 62 HG 0.42 -0.09 0.00 -0.04 1.64 1.93 1pc2A6 LEU 62 HD13 0.24 -0.02 -0.20 -0.04 0.93 0.90 1pc2A6 LEU 62 HD23 0.25 -0.01 -0.07 -0.04 0.89 1.02 1pc2A6 PRO 63 HA 0.09 0.02 0.37 -0.51 4.44 4.40 1pc2A6 PRO 63 HB2 0.05 0.02 -0.04 -0.04 2.28 2.27 1pc2A6 PRO 63 HB3 0.05 -0.04 0.10 -0.04 2.02 2.09 1pc2A6 PRO 63 HG2 0.04 0.15 0.09 -0.04 2.03 2.27 1pc2A6 PRO 63 HG3 0.05 -0.04 0.08 -0.04 2.03 2.09 1pc2A6 PRO 63 HD2 0.06 0.07 -0.50 -0.04 3.68 3.27 1pc2A6 PRO 63 HD3 0.09 0.07 0.12 -0.04 3.65 3.90 1pc2A6 LYS 64 H 0.09 0.27 -0.74 -0.55 8.42 7.49 1pc2A6 LYS 64 HA 0.07 0.06 0.64 -0.75 4.32 4.34 1pc2A6 LYS 64 HB2 0.07 0.07 0.16 -0.04 1.87 2.13 1pc2A6 LYS 64 HB3 0.07 -0.12 0.21 -0.04 1.79 1.91 1pc2A6 LYS 64 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 1pc2A6 LYS 64 HG3 0.04 0.03 -0.06 -0.04 1.46 1.42 1pc2A6 LYS 64 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1pc2A6 LYS 64 HD3 0.00 0.04 0.00 -0.04 1.68 1.68 1pc2A6 LYS 64 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 1pc2A6 LYS 64 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 1pc2A6 GLY 65 H 0.15 0.51 -0.53 -0.55 8.43 8.01 1pc2A6 GLY 65 HA2 0.20 0.01 0.85 -0.51 4.01 4.55 1pc2A6 GLY 65 HA3 0.34 -0.03 0.25 -0.51 4.01 4.06 1pc2A6 SER 66 H 0.10 0.01 0.13 -0.55 8.46 8.14 1pc2A6 SER 66 HA 0.05 0.23 0.48 -0.75 4.49 4.50 1pc2A6 SER 66 HB2 0.04 0.13 0.15 -0.04 3.95 4.23 1pc2A6 SER 66 HB3 0.02 -0.19 0.15 -0.04 3.93 3.86 1pc2A6 LYS 67 H 0.02 0.15 0.19 -0.55 8.42 8.22 1pc2A6 LYS 67 HA 0.03 0.21 0.52 -0.75 4.32 4.32 1pc2A6 LYS 67 HB2 0.02 0.06 0.14 -0.04 1.87 2.05 1pc2A6 LYS 67 HB3 0.00 -0.04 0.11 -0.04 1.79 1.83 1pc2A6 LYS 67 HG2 0.01 0.04 -0.00 -0.04 1.46 1.46 1pc2A6 LYS 67 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1pc2A6 LYS 67 HD2 0.03 0.02 0.04 -0.04 1.69 1.74 1pc2A6 LYS 67 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 1pc2A6 LYS 67 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1pc2A6 LYS 67 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 1pc2A6 GLU 68 H -0.01 0.06 -0.01 -0.55 8.60 8.09 1pc2A6 GLU 68 HA -0.05 0.16 0.47 -0.75 4.29 4.12 1pc2A6 GLU 68 HB2 -0.04 -0.07 0.10 -0.04 2.09 2.04 1pc2A6 GLU 68 HB3 -0.06 0.07 0.02 -0.04 1.99 1.98 1pc2A6 GLU 68 HG2 -0.02 0.08 0.02 -0.04 2.34 2.38 1pc2A6 GLU 68 HG3 -0.02 -0.09 0.10 -0.04 2.34 2.29 1pc2A6 GLU 69 H -0.07 0.02 -0.18 -0.55 8.60 7.83 1pc2A6 GLU 69 HA -0.37 0.07 0.34 -0.75 4.29 3.57 1pc2A6 GLU 69 HB2 0.01 -0.06 0.06 -0.04 2.09 2.06 1pc2A6 GLU 69 HB3 -0.10 0.09 0.02 -0.04 1.99 1.96 1pc2A6 GLU 69 HG2 -0.04 -0.08 0.06 -0.04 2.34 2.24 1pc2A6 GLU 69 HG3 0.05 0.04 0.08 -0.04 2.34 2.47 1pc2A6 GLN 70 H -0.08 0.23 -0.73 -0.55 8.47 7.35 1pc2A6 GLN 70 HA 0.07 0.02 0.40 -0.75 4.36 4.10 1pc2A6 GLN 70 HB2 0.03 0.10 0.16 -0.04 2.15 2.39 1pc2A6 GLN 70 HB3 0.09 -0.05 -0.04 -0.04 2.02 1.97 1pc2A6 GLN 70 HG2 0.20 -0.10 -0.01 -0.04 2.40 2.45 1pc2A6 GLN 70 HG3 0.16 0.01 -0.08 -0.04 2.39 2.44 1pc2A6 GLN 70 HE21 0.07 -0.18 -0.08 -0.04 6.97 6.74 1pc2A6 GLN 70 HE22 0.11 0.59 0.02 -0.04 7.69 8.37 1pc2A6 ARG 71 H -0.07 0.46 -0.14 -0.55 8.46 8.15 1pc2A6 ARG 71 HA 0.03 0.02 0.34 -0.75 4.34 3.98 1pc2A6 ARG 71 HB2 -0.06 0.14 0.18 -0.04 1.90 2.12 1pc2A6 ARG 71 HB3 -0.01 -0.05 0.04 -0.04 1.80 1.74 1pc2A6 ARG 71 HG2 0.01 0.00 0.07 -0.04 1.67 1.71 1pc2A6 ARG 71 HG3 -0.00 0.11 0.12 -0.04 1.67 1.86 1pc2A6 ARG 71 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.16 1pc2A6 ARG 71 HD3 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1pc2A6 ASP 72 H -0.27 0.30 -0.66 -0.55 8.40 7.23 1pc2A6 ASP 72 HA -0.05 0.05 0.51 -0.75 4.63 4.39 1pc2A6 ASP 72 HB2 -0.60 0.15 0.16 -0.04 2.71 2.38 1pc2A6 ASP 72 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.53 1pc2A6 TYR 73 H -0.63 0.52 0.08 -0.55 8.29 7.70 1pc2A6 TYR 73 HA 0.29 -0.02 0.42 -0.75 4.56 4.49 1pc2A6 TYR 73 HB2 0.19 0.08 0.06 -0.04 3.06 3.35 1pc2A6 TYR 73 HB3 0.34 -0.04 0.05 -0.04 2.98 3.29 1pc2A6 TYR 73 HD2 -0.03 -0.03 -0.09 -0.04 7.15 6.96 1pc2A6 TYR 73 HE2 -0.46 -0.04 -0.11 -0.04 6.85 6.20 1pc2A6 VAL 74 H 0.16 0.80 -0.28 -0.55 8.24 8.37 1pc2A6 VAL 74 HA 0.18 -0.03 0.35 -0.75 4.13 3.87 1pc2A6 VAL 74 HB 0.13 0.13 0.06 -0.04 2.12 2.40 1pc2A6 VAL 74 HG13 0.20 -0.05 -0.09 -0.04 0.97 0.99 1pc2A6 VAL 74 HG23 0.21 -0.01 -0.07 -0.04 0.95 1.03 1pc2A6 PHE 75 H 0.22 0.38 -0.43 -0.55 8.34 7.95 1pc2A6 PHE 75 HA -0.04 0.00 0.35 -0.75 4.62 4.18 1pc2A6 PHE 75 HB2 -0.10 0.12 0.19 -0.04 3.15 3.31 1pc2A6 PHE 75 HB3 -0.28 0.08 0.13 -0.04 3.06 2.94 1pc2A6 PHE 75 HD2 -0.32 0.02 -0.17 -0.04 7.28 6.77 1pc2A6 PHE 75 HE2 -0.13 -0.04 -0.15 -0.04 7.38 7.01 1pc2A6 PHE 75 HZ -0.09 0.02 -0.07 -0.04 7.32 7.13 1pc2A6 TYR 76 H 0.33 0.38 -0.15 -0.55 8.29 8.31 1pc2A6 TYR 76 HA 0.16 0.03 0.43 -0.75 4.56 4.43 1pc2A6 TYR 76 HB2 0.17 0.10 0.13 -0.04 3.06 3.43 1pc2A6 TYR 76 HB3 0.13 -0.04 -0.01 -0.04 2.98 3.02 1pc2A6 TYR 76 HD2 0.15 0.08 -0.01 -0.04 7.15 7.33 1pc2A6 TYR 76 HE2 -0.07 -0.02 -0.06 -0.04 6.85 6.67 1pc2A6 LEU 77 H 0.11 0.60 -0.17 -0.55 8.37 8.36 1pc2A6 LEU 77 HA -0.10 -0.02 0.41 -0.75 4.35 3.88 1pc2A6 LEU 77 HB2 -0.41 0.16 0.17 -0.04 1.64 1.52 1pc2A6 LEU 77 HB3 -1.13 -0.05 -0.02 -0.04 1.64 0.39 1pc2A6 LEU 77 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 1pc2A6 LEU 77 HD13 -0.05 0.00 -0.17 -0.04 0.93 0.67 1pc2A6 LEU 77 HD23 -0.20 -0.01 0.04 -0.04 0.89 0.68 1pc2A6 ALA 78 H -0.12 0.60 -0.21 -0.55 8.40 8.13 1pc2A6 ALA 78 HA 0.02 -0.05 0.42 -0.75 4.34 3.98 1pc2A6 ALA 78 HB3 -0.13 0.04 0.02 -0.04 1.41 1.30 1pc2A6 VAL 79 H -0.07 0.35 -0.44 -0.55 8.24 7.53 1pc2A6 VAL 79 HA 0.10 0.04 0.49 -0.75 4.13 4.01 1pc2A6 VAL 79 HB 0.09 0.12 0.15 -0.04 2.12 2.43 1pc2A6 VAL 79 HG13 0.12 -0.01 -0.06 -0.04 0.97 0.98 1pc2A6 VAL 79 HG23 -0.12 0.04 0.02 -0.04 0.95 0.85 1pc2A6 GLY 80 H 0.04 0.57 -0.02 -0.55 8.43 8.47 1pc2A6 GLY 80 HA2 0.03 0.13 0.52 -0.51 4.01 4.18 1pc2A6 GLY 80 HA3 0.01 0.01 0.34 -0.51 4.01 3.87 1pc2A6 ASN 81 H -0.00 0.75 -0.04 -0.55 8.53 8.69 1pc2A6 ASN 81 HA 0.01 -0.01 0.43 -0.75 4.76 4.44 1pc2A6 ASN 81 HB2 0.08 0.10 0.05 -0.04 2.88 3.06 1pc2A6 ASN 81 HB3 0.09 -0.12 -0.02 -0.04 2.79 2.69 1pc2A6 ASN 81 HD21 -0.18 -0.06 -0.06 -0.04 7.03 6.69 1pc2A6 ASN 81 HD22 -0.20 0.32 -0.14 -0.04 7.74 7.68 1pc2A6 TYR 82 H 0.15 0.28 -0.55 -0.55 8.29 7.63 1pc2A6 TYR 82 HA 0.10 0.06 0.31 -0.75 4.56 4.28 1pc2A6 TYR 82 HB2 0.04 -0.03 0.10 -0.04 3.06 3.12 1pc2A6 TYR 82 HB3 0.01 0.14 0.17 -0.04 2.98 3.26 1pc2A6 TYR 82 HD2 0.13 -0.00 -0.00 -0.04 7.15 7.23 1pc2A6 TYR 82 HE2 0.03 -0.02 -0.03 -0.04 6.85 6.79 1pc2A6 ARG 83 H -0.03 0.33 -0.36 -0.55 8.46 7.85 1pc2A6 ARG 83 HA -0.37 0.06 0.51 -0.75 4.34 3.79 1pc2A6 ARG 83 HB2 -0.10 0.07 0.16 -0.04 1.90 1.99 1pc2A6 ARG 83 HB3 -0.07 0.07 0.18 -0.04 1.80 1.95 1pc2A6 ARG 83 HG2 -0.09 -0.06 -0.12 -0.04 1.67 1.36 1pc2A6 ARG 83 HG3 -0.14 -0.05 0.09 -0.04 1.67 1.52 1pc2A6 ARG 83 HD2 -0.06 -0.04 0.04 -0.04 3.22 3.13 1pc2A6 ARG 83 HD3 -0.05 0.14 0.08 -0.04 3.22 3.35 1pc2A6 LEU 84 H -0.06 0.38 -0.14 -0.55 8.37 8.00 1pc2A6 LEU 84 HA -0.07 0.07 0.41 -0.75 4.35 4.01 1pc2A6 LEU 84 HB2 -0.05 0.05 0.16 -0.04 1.64 1.76 1pc2A6 LEU 84 HB3 -0.06 -0.04 0.22 -0.04 1.64 1.72 1pc2A6 LEU 84 HG -0.04 0.11 0.08 -0.04 1.64 1.75 1pc2A6 LEU 84 HD13 -0.03 -0.03 -0.05 -0.04 0.93 0.78 1pc2A6 LEU 84 HD23 -0.03 -0.01 0.05 -0.04 0.89 0.85 1pc2A6 LYS 85 H -0.12 0.47 -1.38 -0.55 8.42 6.84 1pc2A6 LYS 85 HA -0.14 0.07 0.24 -0.75 4.32 3.73 1pc2A6 LYS 85 HB2 -0.18 0.12 0.03 -0.04 1.87 1.80 1pc2A6 LYS 85 HB3 -0.17 -0.06 0.13 -0.04 1.79 1.65 1pc2A6 LYS 85 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1pc2A6 LYS 85 HG3 -0.07 -0.05 -0.39 -0.04 1.46 0.91 1pc2A6 LYS 85 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1pc2A6 LYS 85 HD3 -0.05 -0.02 -0.05 -0.04 1.68 1.52 1pc2A6 LYS 85 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1pc2A6 LYS 85 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 1pc2A6 GLU 86 H -0.16 0.04 -1.32 -0.55 8.60 6.61 1pc2A6 GLU 86 HA -0.27 -0.00 0.56 -0.75 4.29 3.83 1pc2A6 GLU 86 HB2 -0.04 0.19 0.18 -0.04 2.09 2.37 1pc2A6 GLU 86 HB3 -0.01 -0.27 0.08 -0.04 1.99 1.74 1pc2A6 GLU 86 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 1pc2A6 GLU 86 HG3 -0.06 -0.08 0.05 -0.04 2.34 2.21 1pc2A6 TYR 87 H -0.52 0.34 0.25 -0.55 8.29 7.81 1pc2A6 TYR 87 HA 0.09 0.14 0.53 -0.75 4.56 4.58 1pc2A6 TYR 87 HB2 0.04 -0.02 0.05 -0.04 3.06 3.08 1pc2A6 TYR 87 HB3 0.04 0.01 0.02 -0.04 2.98 3.01 1pc2A6 TYR 87 HD2 0.13 -0.04 -0.07 -0.04 7.15 7.13 1pc2A6 TYR 87 HE2 0.08 0.03 -0.00 -0.04 6.85 6.92 1pc2A6 GLU 88 H 0.06 0.12 0.04 -0.55 8.60 8.28 1pc2A6 GLU 88 HA 0.07 0.12 0.38 -0.75 4.29 4.10 1pc2A6 GLU 88 HB2 0.02 -0.06 0.09 -0.04 2.09 2.10 1pc2A6 GLU 88 HB3 0.03 0.06 -0.00 -0.04 1.99 2.03 1pc2A6 GLU 88 HG2 0.07 -0.06 0.11 -0.04 2.34 2.42 1pc2A6 GLU 88 HG3 0.03 0.06 0.05 -0.04 2.34 2.43 1pc2A6 LYS 89 H 0.04 0.08 -0.23 -0.55 8.42 7.76 1pc2A6 LYS 89 HA 0.05 0.09 0.36 -0.75 4.32 4.06 1pc2A6 LYS 89 HB2 0.09 0.06 0.00 -0.04 1.87 1.97 1pc2A6 LYS 89 HB3 0.16 0.04 -0.01 -0.04 1.79 1.93 1pc2A6 LYS 89 HG2 0.03 0.03 -0.01 -0.04 1.46 1.47 1pc2A6 LYS 89 HG3 0.02 -0.08 0.03 -0.04 1.46 1.40 1pc2A6 LYS 89 HD2 0.03 0.03 0.01 -0.04 1.69 1.71 1pc2A6 LYS 89 HD3 0.07 0.02 -0.01 -0.04 1.68 1.71 1pc2A6 LYS 89 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1pc2A6 LYS 89 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1pc2A6 ALA 90 H 0.11 0.29 -0.42 -0.55 8.40 7.84 1pc2A6 ALA 90 HA 0.21 0.01 0.38 -0.75 4.34 4.18 1pc2A6 ALA 90 HB3 0.14 0.05 -0.01 -0.04 1.41 1.55 1pc2A6 LEU 91 H 0.09 0.67 -0.16 -0.55 8.37 8.42 1pc2A6 LEU 91 HA 0.01 -0.04 0.37 -0.75 4.35 3.94 1pc2A6 LEU 91 HB2 0.05 0.25 0.16 -0.04 1.64 2.06 1pc2A6 LEU 91 HB3 0.01 -0.04 0.01 -0.04 1.64 1.58 1pc2A6 LEU 91 HG -0.01 -0.05 0.06 -0.04 1.64 1.59 1pc2A6 LEU 91 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 1pc2A6 LEU 91 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 1pc2A6 LYS 92 H 0.05 0.30 -0.94 -0.55 8.42 7.28 1pc2A6 LYS 92 HA -0.05 0.02 0.52 -0.75 4.32 4.06 1pc2A6 LYS 92 HB2 -0.06 0.07 0.13 -0.04 1.87 1.98 1pc2A6 LYS 92 HB3 -0.21 0.12 0.14 -0.04 1.79 1.80 1pc2A6 LYS 92 HG2 -0.23 -0.04 -0.05 -0.04 1.46 1.10 1pc2A6 LYS 92 HG3 -0.10 -0.03 0.05 -0.04 1.46 1.35 1pc2A6 LYS 92 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.53 1pc2A6 LYS 92 HD3 -0.20 0.00 -0.02 -0.04 1.68 1.42 1pc2A6 LYS 92 HE2 -0.18 -0.00 -0.03 -0.04 2.99 2.74 1pc2A6 LYS 92 HE3 -0.09 -0.01 -0.01 -0.04 2.99 2.84 1pc2A6 TYR 93 H 0.13 0.45 0.00 -0.55 8.29 8.32 1pc2A6 TYR 93 HA 0.01 0.05 0.50 -0.75 4.56 4.38 1pc2A6 TYR 93 HB2 -0.00 0.08 0.17 -0.04 3.06 3.27 1pc2A6 TYR 93 HB3 0.01 0.07 0.02 -0.04 2.98 3.03 1pc2A6 TYR 93 HD2 0.04 0.07 -0.03 -0.04 7.15 7.19 1pc2A6 TYR 93 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 1pc2A6 VAL 94 H 0.08 0.59 -0.03 -0.55 8.24 8.33 1pc2A6 VAL 94 HA -0.02 0.08 0.52 -0.75 4.13 3.96 1pc2A6 VAL 94 HB -0.04 0.08 0.03 -0.04 2.12 2.16 1pc2A6 VAL 94 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 1pc2A6 VAL 94 HG23 -0.15 -0.00 0.01 -0.04 0.95 0.76 1pc2A6 ARG 95 H -0.00 0.45 -0.26 -0.55 8.46 8.10 1pc2A6 ARG 95 HA -0.01 0.07 0.54 -0.75 4.34 4.18 1pc2A6 ARG 95 HB2 -0.02 0.14 0.24 -0.04 1.90 2.22 1pc2A6 ARG 95 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.70 1pc2A6 ARG 95 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.59 1pc2A6 ARG 95 HG3 -0.01 -0.02 0.12 -0.04 1.67 1.71 1pc2A6 ARG 95 HD2 -0.01 -0.07 0.00 -0.04 3.22 3.11 1pc2A6 ARG 95 HD3 -0.01 0.06 -0.04 -0.04 3.22 3.18 1pc2A6 GLY 96 H -0.02 0.48 -0.11 -0.55 8.43 8.23 1pc2A6 GLY 96 HA2 -0.01 0.01 0.39 -0.51 4.01 3.89 1pc2A6 GLY 96 HA3 -0.02 0.12 0.30 -0.51 4.01 3.90 1pc2A6 LEU 97 H 0.02 0.22 -0.75 -0.55 8.37 7.31 1pc2A6 LEU 97 HA 0.04 -0.00 0.37 -0.75 4.35 4.00 1pc2A6 LEU 97 HB2 0.07 0.11 0.12 -0.04 1.64 1.89 1pc2A6 LEU 97 HB3 0.02 0.14 0.13 -0.04 1.64 1.89 1pc2A6 LEU 97 HG 0.05 0.01 -0.28 -0.04 1.64 1.37 1pc2A6 LEU 97 HD13 0.08 -0.03 0.07 -0.04 0.93 1.01 1pc2A6 LEU 97 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.89 1pc2A6 LEU 98 H 0.01 0.39 -0.37 -0.55 8.37 7.84 1pc2A6 LEU 98 HA 0.01 0.16 0.24 -0.75 4.35 4.02 1pc2A6 LEU 98 HB2 -0.00 0.12 0.11 -0.04 1.64 1.83 1pc2A6 LEU 98 HB3 0.00 -0.07 -0.01 -0.04 1.64 1.51 1pc2A6 LEU 98 HG 0.00 0.20 0.04 -0.04 1.64 1.84 1pc2A6 LEU 98 HD13 -0.01 -0.03 -0.07 -0.04 0.93 0.78 1pc2A6 LEU 98 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1pc2A6 GLN 99 H 0.00 0.42 -0.24 -0.55 8.47 8.10 1pc2A6 GLN 99 HA -0.00 -0.01 0.32 -0.75 4.36 3.92 1pc2A6 GLN 99 HB2 -0.00 -0.03 0.08 -0.04 2.15 2.15 1pc2A6 GLN 99 HB3 -0.00 0.20 0.17 -0.04 2.02 2.35 1pc2A6 GLN 99 HG2 0.00 0.02 -0.29 -0.04 2.40 2.09 1pc2A6 GLN 99 HG3 -0.00 -0.03 0.01 -0.04 2.39 2.33 1pc2A6 GLN 99 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.91 1pc2A6 GLN 99 HE22 -0.00 -0.02 -0.01 -0.04 7.69 7.61 1pc2A6 THR 100 H 0.01 0.28 -0.55 -0.55 8.28 7.46 1pc2A6 THR 100 HA 0.00 0.08 0.64 -0.75 4.39 4.36 1pc2A6 THR 100 HB 0.01 0.07 0.07 -0.04 4.32 4.42 1pc2A6 THR 100 HG23 0.01 0.03 -0.06 -0.04 1.22 1.17 1pc2A6 GLU 101 H 0.01 0.30 -0.20 -0.55 8.60 8.16 1pc2A6 GLU 101 HA 0.00 0.12 0.84 -0.75 4.29 4.50 1pc2A6 GLU 101 HB2 0.01 0.16 0.16 -0.04 2.09 2.38 1pc2A6 GLU 101 HB3 0.01 -0.18 0.18 -0.04 1.99 1.96 1pc2A6 GLU 101 HG2 0.00 0.14 -0.29 -0.04 2.34 2.16 1pc2A6 GLU 101 HG3 -0.00 -0.05 -0.03 -0.04 2.34 2.22 1pc2A6 PRO 102 HA 0.00 0.05 0.46 -0.51 4.44 4.44 1pc2A6 PRO 102 HB2 -0.00 -0.04 -0.05 -0.04 2.28 2.15 1pc2A6 PRO 102 HB3 -0.00 0.01 0.05 -0.04 2.02 2.04 1pc2A6 PRO 102 HG2 -0.00 -0.05 0.01 -0.04 2.03 1.95 1pc2A6 PRO 102 HG3 0.00 0.12 0.01 -0.04 2.03 2.11 1pc2A6 PRO 102 HD2 0.00 0.00 0.05 -0.04 3.68 3.69 1pc2A6 PRO 102 HD3 0.00 0.26 -0.59 -0.04 3.65 3.28 1pc2A6 GLN 103 H 0.00 0.13 -0.39 -0.55 8.47 7.66 1pc2A6 GLN 103 HA -0.00 0.12 0.47 -0.75 4.36 4.19 1pc2A6 GLN 103 HB2 -0.00 0.00 -0.01 -0.04 2.15 2.09 1pc2A6 GLN 103 HB3 -0.00 -0.02 0.10 -0.04 2.02 2.05 1pc2A6 GLN 103 HG2 -0.00 -0.01 -0.02 -0.04 2.40 2.33 1pc2A6 GLN 103 HG3 -0.00 0.02 0.01 -0.04 2.39 2.37 1pc2A6 GLN 103 HE21 -0.00 -0.01 0.01 -0.04 6.97 6.92 1pc2A6 GLN 103 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1pc2A6 ASN 104 H 0.01 0.44 -0.56 -0.55 8.53 7.86 1pc2A6 ASN 104 HA 0.00 -0.00 0.53 -0.75 4.76 4.53 1pc2A6 ASN 104 HB2 0.02 0.04 0.11 -0.04 2.88 3.00 1pc2A6 ASN 104 HB3 0.03 0.19 0.19 -0.04 2.79 3.15 1pc2A6 ASN 104 HD21 0.09 0.14 -0.01 -0.04 7.03 7.20 1pc2A6 ASN 104 HD22 0.15 -0.01 -0.07 -0.04 7.74 7.77 1pc2A6 ASN 105 H 0.00 0.26 0.28 -0.55 8.53 8.52 1pc2A6 ASN 105 HA 0.00 0.16 0.52 -0.75 4.76 4.68 1pc2A6 ASN 105 HB2 -0.00 0.12 0.14 -0.04 2.88 3.10 1pc2A6 ASN 105 HB3 -0.00 -0.03 0.15 -0.04 2.79 2.86 1pc2A6 ASN 105 HD21 0.00 -0.01 -0.41 -0.04 7.03 6.57 1pc2A6 ASN 105 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.68 1pc2A6 GLN 106 H 0.02 0.14 0.02 -0.55 8.47 8.10 1pc2A6 GLN 106 HA 0.04 0.07 0.37 -0.75 4.36 4.09 1pc2A6 GLN 106 HB2 0.04 -0.00 0.04 -0.04 2.15 2.18 1pc2A6 GLN 106 HB3 0.08 0.06 0.02 -0.04 2.02 2.15 1pc2A6 GLN 106 HG2 -0.00 0.04 0.05 -0.04 2.40 2.45 1pc2A6 GLN 106 HG3 -0.01 -0.07 0.10 -0.04 2.39 2.36 1pc2A6 GLN 106 HE21 -0.08 0.01 0.00 -0.04 6.97 6.86 1pc2A6 GLN 106 HE22 -0.14 0.02 -0.00 -0.04 7.69 7.52 1pc2A6 ALA 107 H 0.08 0.08 -0.71 -0.55 8.40 7.30 1pc2A6 ALA 107 HA 0.05 0.08 0.49 -0.75 4.34 4.21 1pc2A6 ALA 107 HB3 0.07 0.07 0.01 -0.04 1.41 1.51 1pc2A6 LYS 108 H 0.01 0.27 -0.25 -0.55 8.42 7.90 1pc2A6 LYS 108 HA -0.02 0.09 0.52 -0.75 4.32 4.15 1pc2A6 LYS 108 HB2 -0.00 0.07 0.27 -0.04 1.87 2.16 1pc2A6 LYS 108 HB3 -0.01 -0.04 0.03 -0.04 1.79 1.72 1pc2A6 LYS 108 HG2 -0.01 -0.02 0.03 -0.04 1.46 1.42 1pc2A6 LYS 108 HG3 0.00 0.24 0.10 -0.04 1.46 1.76 1pc2A6 LYS 108 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.59 1pc2A6 LYS 108 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1pc2A6 LYS 108 HE2 -0.00 0.18 -0.07 -0.04 2.99 3.06 1pc2A6 LYS 108 HE3 -0.00 -0.08 0.00 -0.04 2.99 2.87 1pc2A6 GLU 109 H -0.00 0.53 0.04 -0.55 8.60 8.62 1pc2A6 GLU 109 HA -0.03 0.04 0.39 -0.75 4.29 3.93 1pc2A6 GLU 109 HB2 -0.01 0.00 0.06 -0.04 2.09 2.10 1pc2A6 GLU 109 HB3 -0.00 0.01 0.09 -0.04 1.99 2.05 1pc2A6 GLU 109 HG2 0.02 -0.05 0.01 -0.04 2.34 2.27 1pc2A6 GLU 109 HG3 0.02 0.10 0.07 -0.04 2.34 2.49 1pc2A6 LEU 110 H -0.03 0.28 -0.58 -0.55 8.37 7.50 1pc2A6 LEU 110 HA -0.09 0.02 0.37 -0.75 4.35 3.90 1pc2A6 LEU 110 HB2 -0.10 0.06 0.11 -0.04 1.64 1.67 1pc2A6 LEU 110 HB3 -0.15 0.15 0.11 -0.04 1.64 1.71 1pc2A6 LEU 110 HG -0.22 -0.01 -0.30 -0.04 1.64 1.06 1pc2A6 LEU 110 HD13 -0.15 -0.02 0.01 -0.04 0.93 0.73 1pc2A6 LEU 110 HD23 -0.64 -0.01 -0.05 -0.04 0.89 0.15 1pc2A6 GLU 111 H -0.09 0.41 -0.28 -0.55 8.60 8.10 1pc2A6 GLU 111 HA -0.14 -0.02 0.38 -0.75 4.29 3.76 1pc2A6 GLU 111 HB2 -0.07 0.07 0.13 -0.04 2.09 2.18 1pc2A6 GLU 111 HB3 -0.06 0.15 0.12 -0.04 1.99 2.16 1pc2A6 GLU 111 HG2 -0.06 -0.04 -0.11 -0.04 2.34 2.08 1pc2A6 GLU 111 HG3 -0.06 -0.06 0.06 -0.04 2.34 2.23 1pc2A6 ARG 112 H -0.08 0.38 -0.41 -0.55 8.46 7.80 1pc2A6 ARG 112 HA -0.07 -0.01 0.36 -0.75 4.34 3.85 1pc2A6 ARG 112 HB2 -0.05 0.00 0.14 -0.04 1.90 1.96 1pc2A6 ARG 112 HB3 -0.06 0.12 0.11 -0.04 1.80 1.93 1pc2A6 ARG 112 HG2 -0.05 -0.03 -0.05 -0.04 1.67 1.51 1pc2A6 ARG 112 HG3 -0.04 -0.02 0.03 -0.04 1.67 1.60 1pc2A6 ARG 112 HD2 -0.03 0.01 -0.00 -0.04 3.22 3.16 1pc2A6 ARG 112 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1pc2A6 LEU 113 H -0.13 0.45 -0.20 -0.55 8.37 7.94 1pc2A6 LEU 113 HA -0.09 -0.00 0.38 -0.75 4.35 3.88 1pc2A6 LEU 113 HB2 -0.38 0.09 0.11 -0.04 1.64 1.42 1pc2A6 LEU 113 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.52 1pc2A6 LEU 113 HG -0.10 0.23 0.18 -0.04 1.64 1.91 1pc2A6 LEU 113 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1pc2A6 LEU 113 HD23 -0.02 -0.03 -0.01 -0.04 0.89 0.78 1pc2A6 ILE 114 H -0.39 0.37 -0.21 -0.55 8.25 7.47 1pc2A6 ILE 114 HA -0.51 0.04 0.44 -0.75 4.18 3.39 1pc2A6 ILE 114 HB -0.19 0.09 0.15 -0.04 1.89 1.89 1pc2A6 ILE 114 HG12 -0.83 -0.00 0.02 -0.04 1.49 0.63 1pc2A6 ILE 114 HG13 -0.60 0.14 0.08 -0.04 1.21 0.79 1pc2A6 ILE 114 HG23 0.06 -0.02 -0.02 -0.04 0.93 0.91 1pc2A6 ILE 114 HD13 -0.11 -0.03 -0.08 -0.04 0.88 0.62 1pc2A6 ASP 115 H -0.16 0.79 -0.01 -0.55 8.40 8.47 1pc2A6 ASP 115 HA -0.11 -0.05 0.37 -0.75 4.63 4.08 1pc2A6 ASP 115 HB2 -0.08 0.10 0.13 -0.04 2.71 2.82 1pc2A6 ASP 115 HB3 -0.07 -0.06 0.01 -0.04 2.70 2.54 1pc2A6 LYS 116 H -0.11 0.64 -0.28 -0.55 8.42 8.12 1pc2A6 LYS 116 HA -0.06 -0.03 0.36 -0.75 4.32 3.83 1pc2A6 LYS 116 HB2 -0.05 0.21 0.18 -0.04 1.87 2.17 1pc2A6 LYS 116 HB3 -0.03 -0.06 -0.00 -0.04 1.79 1.65 1pc2A6 LYS 116 HG2 -0.04 -0.06 0.01 -0.04 1.46 1.33 1pc2A6 LYS 116 HG3 -0.06 0.21 0.04 -0.04 1.46 1.61 1pc2A6 LYS 116 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 1pc2A6 LYS 116 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.57 1pc2A6 LYS 116 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1pc2A6 LYS 116 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.84 1pc2A6 ALA 117 H -0.10 0.43 -0.13 -0.55 8.40 8.06 1pc2A6 ALA 117 HA -0.07 -0.00 0.41 -0.75 4.34 3.93 1pc2A6 ALA 117 HB3 -0.15 0.02 0.12 -0.04 1.41 1.36 1pc2A6 MET 118 H -0.36 0.55 -0.11 -0.55 8.47 8.00 1pc2A6 MET 118 HA -0.29 -0.03 0.37 -0.75 4.52 3.81 1pc2A6 MET 118 HB2 -0.14 0.19 0.20 -0.04 2.15 2.36 1pc2A6 MET 118 HB3 -0.08 -0.07 0.03 -0.04 2.03 1.86 1pc2A6 MET 118 HG2 -0.20 -0.09 0.04 -0.04 2.63 2.33 1pc2A6 MET 118 HG3 -0.40 0.25 0.04 -0.04 2.56 2.41 1pc2A6 MET 118 HE3 0.06 -0.03 -0.06 -0.04 2.10 2.04 1pc2A6 LYS 119 H -0.10 0.58 -0.17 -0.55 8.42 8.18 1pc2A6 LYS 119 HA -0.03 0.00 0.49 -0.75 4.32 4.03 1pc2A6 LYS 119 HB2 -0.05 0.13 0.11 -0.04 1.87 2.02 1pc2A6 LYS 119 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.62 1pc2A6 LYS 119 HG2 -0.03 -0.03 -0.03 -0.04 1.46 1.33 1pc2A6 LYS 119 HG3 -0.03 -0.02 -0.02 -0.04 1.46 1.35 1pc2A6 LYS 119 HD2 -0.05 -0.10 -0.18 -0.04 1.69 1.32 1pc2A6 LYS 119 HD3 -0.06 0.28 0.04 -0.04 1.68 1.90 1pc2A6 LYS 119 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1pc2A6 LYS 119 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.85 1pc2A6 LYS 120 H -0.07 0.46 -0.37 -0.55 8.42 7.89 1pc2A6 LYS 120 HA -0.02 -0.02 0.45 -0.75 4.32 3.97 1pc2A6 LYS 120 HB2 -0.03 0.08 0.17 -0.04 1.87 2.06 1pc2A6 LYS 120 HB3 -0.02 0.08 0.14 -0.04 1.79 1.95 1pc2A6 LYS 120 HG2 0.00 -0.04 0.07 -0.04 1.46 1.45 1pc2A6 LYS 120 HG3 -0.00 -0.05 0.22 -0.04 1.46 1.59 1pc2A6 LYS 120 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 1pc2A6 LYS 120 HD3 -0.01 0.02 0.04 -0.04 1.68 1.68 1pc2A6 LYS 120 HE2 -0.00 0.04 -0.06 -0.04 2.99 2.93 1pc2A6 LYS 120 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1pc2A6 ASP 121 H -0.02 0.34 -0.91 -0.55 8.40 7.25 1pc2A6 ASP 121 HA 0.02 0.05 0.46 -0.75 4.63 4.41 1pc2A6 ASP 121 HB2 0.03 0.04 0.16 -0.04 2.71 2.91 1pc2A6 ASP 121 HB3 0.01 0.01 0.16 -0.04 2.70 2.85 1pc2A6 GLY 122 H -0.00 0.26 -1.17 -0.55 8.43 6.97 1pc2A6 GLY 122 HA2 0.00 -0.03 0.28 -0.51 4.01 3.75 1pc2A6 GLY 122 HA3 0.01 0.08 0.63 -0.51 4.01 4.21 1pc2A6 LEU 123 H -0.00 0.05 -0.63 -0.55 8.37 7.24 1pc2A6 LEU 123 HA -0.00 -0.07 0.34 -0.75 4.35 3.87 1pc2A6 LEU 123 HB2 -0.01 0.07 0.15 -0.04 1.64 1.81 1pc2A6 LEU 123 HB3 -0.01 0.02 0.02 -0.04 1.64 1.63 1pc2A6 LEU 123 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1pc2A6 LEU 123 HD13 -0.01 0.03 0.02 -0.04 0.93 0.94 1pc2A6 LEU 123 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1pc2A6 VAL 124 H -0.00 0.02 0.19 -0.55 8.24 7.90 1pc2A6 VAL 124 HA -0.01 0.07 0.49 -0.75 4.13 3.93 1pc2A6 VAL 124 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 1pc2A6 VAL 124 HG13 -0.00 0.00 0.02 -0.04 0.97 0.95 1pc2A6 VAL 124 HG23 -0.00 0.02 0.10 -0.04 0.95 1.03 1pc2A6 GLY 125 H -0.01 0.13 -0.00 -0.55 8.43 8.00 1pc2A6 GLY 125 HA2 -0.01 -0.03 0.27 -0.51 4.01 3.73 1pc2A6 GLY 125 HA3 -0.01 0.09 0.48 -0.51 4.01 4.06 1pc2A6 MET 126 H -0.01 0.18 -0.03 -0.55 8.47 8.05 1pc2A6 MET 126 HA -0.01 0.02 0.28 -0.75 4.52 4.05 1pc2A6 MET 126 HB2 -0.01 0.20 0.02 -0.04 2.15 2.32 1pc2A6 MET 126 HB3 -0.01 -0.07 0.18 -0.04 2.03 2.10 1pc2A6 MET 126 HG2 -0.01 -0.14 -0.22 -0.04 2.63 2.22 1pc2A6 MET 126 HG3 -0.01 0.01 -0.04 -0.04 2.56 2.48 1pc2A6 MET 126 HE3 -0.01 0.05 -0.05 -0.04 2.10 2.06 1pc2A6 ALA 127 H -0.01 0.03 0.19 -0.55 8.40 8.06 1pc2A6 ALA 127 HA -0.01 -0.00 0.46 -0.75 4.34 4.03 1pc2A6 ALA 127 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1pc2A6 ILE 128 H -0.01 0.13 0.23 -0.55 8.25 8.04 1pc2A6 ILE 128 HA -0.01 0.18 0.84 -0.75 4.18 4.44 1pc2A6 ILE 128 HB -0.01 0.02 0.01 -0.04 1.89 1.87 1pc2A6 ILE 128 HG12 -0.01 -0.02 -0.09 -0.04 1.49 1.33 1pc2A6 ILE 128 HG13 -0.01 0.33 -0.63 -0.04 1.21 0.85 1pc2A6 ILE 128 HG23 -0.01 -0.04 0.00 -0.04 0.93 0.84 1pc2A6 ILE 128 HD13 -0.01 -0.03 -0.08 -0.04 0.88 0.71 1pc2A6 VAL 129 H -0.01 -0.06 0.19 -0.55 8.24 7.82 1pc2A6 VAL 129 HA -0.01 0.20 0.66 -0.75 4.13 4.23 1pc2A6 VAL 129 HB -0.01 -0.00 -0.07 -0.04 2.12 2.00 1pc2A6 VAL 129 HG13 -0.00 0.01 0.05 -0.04 0.97 0.98 1pc2A6 VAL 129 HG23 -0.01 0.04 -0.35 -0.04 0.95 0.60 1pc2A6 GLY 130 H -0.01 -0.14 0.15 -0.55 8.43 7.89 1pc2A6 GLY 130 HA2 -0.01 0.07 0.38 -0.51 4.01 3.95 1pc2A6 GLY 130 HA3 -0.01 0.00 0.33 -0.51 4.01 3.82 1pc2A6 GLY 131 H -0.01 0.06 -0.35 -0.55 8.43 7.59 1pc2A6 GLY 131 HA2 -0.01 0.12 0.25 -0.51 4.01 3.87 1pc2A6 GLY 131 HA3 -0.01 0.03 0.49 -0.51 4.01 4.02 1pc2A6 MET 132 H -0.01 0.18 0.06 -0.55 8.47 8.15 1pc2A6 MET 132 HA -0.01 0.04 0.28 -0.75 4.52 4.07 1pc2A6 MET 132 HB2 -0.01 0.17 -0.16 -0.04 2.15 2.10 1pc2A6 MET 132 HB3 -0.01 0.00 0.12 -0.04 2.03 2.10 1pc2A6 MET 132 HG2 -0.01 -0.15 -0.24 -0.04 2.63 2.19 1pc2A6 MET 132 HG3 -0.01 0.03 -0.11 -0.04 2.56 2.43 1pc2A6 MET 132 HE3 -0.01 0.00 -0.03 -0.04 2.10 2.01 1pc2A6 ALA 133 H -0.01 -0.11 -0.69 -0.55 8.40 7.05 1pc2A6 ALA 133 HA -0.01 0.04 0.45 -0.75 4.34 4.06 1pc2A6 ALA 133 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 1pc2A6 LEU 134 H -0.01 0.05 0.10 -0.55 8.37 7.96 1pc2A6 LEU 134 HA -0.01 0.09 0.30 -0.75 4.35 3.98 1pc2A6 LEU 134 HB2 -0.01 0.02 0.08 -0.04 1.64 1.69 1pc2A6 LEU 134 HB3 -0.01 -0.08 0.18 -0.04 1.64 1.69 1pc2A6 LEU 134 HG -0.01 -0.00 0.12 -0.04 1.64 1.71 1pc2A6 LEU 134 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1pc2A6 LEU 134 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.82 1pc2A6 GLY 135 H -0.01 0.07 0.09 -0.55 8.43 8.04 1pc2A6 GLY 135 HA2 -0.00 0.00 0.28 -0.51 4.01 3.78 1pc2A6 GLY 135 HA3 -0.00 0.10 0.40 -0.51 4.01 3.99 1pc2A6 VAL 136 H -0.00 0.02 -0.01 -0.55 8.24 7.70 1pc2A6 VAL 136 HA -0.00 0.12 0.46 -0.75 4.13 3.95 1pc2A6 VAL 136 HB -0.00 0.01 0.02 -0.04 2.12 2.10 1pc2A6 VAL 136 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 1pc2A6 VAL 136 HG23 -0.00 -0.01 0.11 -0.04 0.95 1.01 1pc2A6 ALA 137 H -0.00 0.36 0.30 -0.55 8.40 8.50 1pc2A6 ALA 137 HA -0.00 0.10 0.60 -0.75 4.34 4.29 1pc2A6 ALA 137 HB3 -0.00 0.02 -0.17 -0.04 1.41 1.22 1pc2A6 GLY 138 H -0.00 0.19 0.07 -0.55 8.43 8.14 1pc2A6 GLY 138 HA2 0.00 0.05 0.57 -0.51 4.01 4.12 1pc2A6 GLY 138 HA3 0.00 0.06 0.39 -0.51 4.01 3.96 1pc2A6 LEU 139 H 0.00 0.40 0.27 -0.55 8.37 8.50 1pc2A6 LEU 139 HA -0.00 0.14 0.52 -0.75 4.35 4.26 1pc2A6 LEU 139 HB2 -0.00 -0.01 0.04 -0.04 1.64 1.63 1pc2A6 LEU 139 HB3 -0.00 0.02 0.08 -0.04 1.64 1.70 1pc2A6 LEU 139 HG -0.00 0.19 0.12 -0.04 1.64 1.91 1pc2A6 LEU 139 HD13 -0.00 0.02 0.04 -0.04 0.93 0.94 1pc2A6 LEU 139 HD23 -0.00 -0.02 -0.23 -0.04 0.89 0.59 1pc2A6 ALA 140 H 0.00 -0.04 -0.07 -0.55 8.40 7.74 1pc2A6 ALA 140 HA 0.00 0.24 0.61 -0.75 4.34 4.43 1pc2A6 ALA 140 HB3 0.00 0.01 0.01 -0.04 1.41 1.39 1pc2A6 GLY 141 H 0.00 -0.03 -0.23 -0.55 8.43 7.63 1pc2A6 GLY 141 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 1pc2A6 GLY 141 HA3 0.00 0.00 0.24 -0.51 4.01 3.75 1pc2A6 LEU 142 H 0.00 0.13 0.35 -0.55 8.37 8.31 1pc2A6 LEU 142 HA 0.00 0.05 0.57 -0.75 4.35 4.21 1pc2A6 LEU 142 HB2 0.00 -0.02 0.27 -0.04 1.64 1.86 1pc2A6 LEU 142 HB3 0.00 -0.02 0.06 -0.04 1.64 1.63 1pc2A6 LEU 142 HG 0.00 0.14 0.04 -0.04 1.64 1.77 1pc2A6 LEU 142 HD13 0.00 -0.01 0.06 -0.04 0.93 0.94 1pc2A6 LEU 142 HD23 0.00 -0.02 0.03 -0.04 0.89 0.86 1pc2A6 ILE 143 H -0.00 0.19 0.15 -0.55 8.25 8.03 1pc2A6 ILE 143 HA -0.00 -0.00 0.38 -0.75 4.18 3.80 1pc2A6 ILE 143 HB -0.00 0.19 -0.14 -0.04 1.89 1.90 1pc2A6 ILE 143 HG12 0.00 0.01 -0.05 -0.04 1.49 1.41 1pc2A6 ILE 143 HG13 -0.00 0.00 0.04 -0.04 1.21 1.21 1pc2A6 ILE 143 HG23 -0.00 -0.02 -0.11 -0.04 0.93 0.77 1pc2A6 ILE 143 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1pc2A6 GLY 144 H -0.00 1.19 -0.38 -0.55 8.43 8.69 1pc2A6 GLY 144 HA2 -0.01 -0.02 0.12 -0.51 4.01 3.60 1pc2A6 GLY 144 HA3 -0.01 0.09 0.41 -0.51 4.01 4.00 1pc2A6 LEU 145 H -0.02 0.15 0.04 -0.55 8.37 7.99 1pc2A6 LEU 145 HA -0.02 0.07 0.66 -0.75 4.35 4.31 1pc2A6 LEU 145 HB2 -0.08 0.00 0.12 -0.04 1.64 1.64 1pc2A6 LEU 145 HB3 -0.06 0.05 0.02 -0.04 1.64 1.61 1pc2A6 LEU 145 HG -0.02 -0.04 0.05 -0.04 1.64 1.59 1pc2A6 LEU 145 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1pc2A6 LEU 145 HD23 -0.00 -0.01 -0.18 -0.04 0.89 0.67 1pc2A6 GLU 146 H -0.02 0.16 0.14 -0.55 8.60 8.34 1pc2A6 GLU 146 HA -0.01 -0.03 0.29 -0.75 4.29 3.79 1pc2A6 GLU 146 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 1pc2A6 GLU 146 HB3 0.02 0.07 -0.05 -0.04 1.99 1.99 1pc2A6 GLU 146 HG2 0.02 -0.00 0.04 -0.04 2.34 2.35 1pc2A6 GLU 146 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1pc2A6 HIS 147 H 0.05 0.03 0.16 -0.55 8.41 8.11 1pc2A6 HIS 147 HA -0.23 -0.00 0.45 -0.75 4.63 4.09 1pc2A6 HIS 147 HB2 -0.07 -0.02 0.16 -0.04 3.26 3.30 1pc2A6 HIS 147 HB3 -0.03 -0.04 0.14 -0.04 3.20 3.22 1pc2A6 HIS 147 HD2 -0.08 -0.02 0.05 -0.04 6.97 6.88 1pc2A6 HIS 147 HE1 -0.12 -0.06 0.02 -0.04 7.75 7.54 1pc2A6 HIS 148 H -0.77 0.04 0.21 -0.55 8.41 7.35 1pc2A6 HIS 148 HA -0.09 0.07 0.43 -0.75 4.63 4.29 1pc2A6 HIS 148 HB2 -0.24 -0.03 0.07 -0.04 3.26 3.02 1pc2A6 HIS 148 HB3 -0.15 -0.00 0.12 -0.04 3.20 3.12 1pc2A6 HIS 148 HD2 -0.11 -0.03 0.03 -0.04 6.97 6.82 1pc2A6 HIS 148 HE1 -0.04 -0.05 -0.02 -0.04 7.75 7.59 1pc2A6 HIS 149 H -0.02 0.15 0.09 -0.55 8.41 8.08 1pc2A6 HIS 149 HA -0.14 0.06 0.41 -0.75 4.63 4.21 1pc2A6 HIS 149 HB2 0.12 0.21 -0.30 -0.04 3.26 3.26 1pc2A6 HIS 149 HB3 0.04 0.06 0.07 -0.04 3.20 3.32 1pc2A6 HIS 149 HD2 0.09 0.03 0.00 -0.04 6.97 7.04 1pc2A6 HIS 149 HE1 0.18 -0.02 -0.06 -0.04 7.75 7.81 1pc2A6 HIS 150 H -0.47 0.20 0.12 -0.55 8.41 7.71 1pc2A6 HIS 150 HA 0.06 0.15 0.56 -0.75 4.63 4.64 1pc2A6 HIS 150 HB2 0.01 -0.02 -0.05 -0.04 3.26 3.16 1pc2A6 HIS 150 HB3 0.05 -0.08 0.15 -0.04 3.20 3.28 1pc2A6 HIS 150 HD2 0.39 -0.05 -0.23 -0.04 6.97 7.04 1pc2A6 HIS 150 HE1 0.05 -0.04 0.01 -0.04 7.75 7.72 1pc2A6 HIS 151 H 0.17 0.18 0.03 -0.55 8.41 8.25 1pc2A6 HIS 151 HA -0.05 0.01 0.51 -0.75 4.63 4.35 1pc2A6 HIS 151 HB2 -0.02 0.14 -0.15 -0.04 3.26 3.19 1pc2A6 HIS 151 HB3 0.00 -0.04 0.02 -0.04 3.20 3.14 1pc2A6 HIS 151 HD2 -0.02 0.00 0.09 -0.04 6.97 6.99 1pc2A6 HIS 151 HE1 -0.02 -0.05 -0.04 -0.04 7.75 7.59 1pc2A6 HIS 152 H -0.21 0.09 0.03 -0.55 8.41 7.77 1pc2A6 HIS 152 HA -0.10 0.10 0.25 -0.75 4.63 4.13 1pc2A6 HIS 152 HB2 -0.12 0.00 0.08 -0.04 3.26 3.18 1pc2A6 HIS 152 HB3 -0.21 0.02 0.09 -0.04 3.20 3.05 1pc2A6 HIS 152 HD2 -0.05 0.01 0.03 -0.04 6.97 6.92 1pc2A6 HIS 152 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69