============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 2 0.840 0.434 -17.392 -8.745 -99.200 -91.000 HIS 18 0.900 1.628 10.626 -9.907 -99.200 -91.000 HIS 22 0.900 0.529 16.382 -6.053 -99.200 -91.000 TRP 23 1.040 2.413 13.255 3.635 -99.200 -91.000 TRP6 23 1.020 2.038 10.891 3.598 -99.200 -91.000 HIS 35 0.900 10.345 0.580 7.939 -99.200 -91.000 HIS 36 0.900 3.597 1.701 9.237 -99.200 -91.000 HIS 45 0.900 8.957 -8.332 -6.385 -99.200 -91.000 PHE 47 1.000 0.244 -13.920 -2.522 -99.200 -91.000 PHE 64 1.000 -1.133 -2.960 1.186 -99.200 -91.000 HIS 83 0.900 -10.750 12.566 -1.841 -99.200 -91.000 HIS 86 0.900 -6.995 7.556 1.344 -99.200 -91.000 PHE 93 1.000 -4.739 -3.812 2.865 -99.200 -91.000 HIS 94 0.900 -10.899 -5.937 0.349 -99.200 -91.000 HIS 95 0.900 -8.415 -5.566 -6.839 -99.200 -91.000 HIS 101 0.900 -12.222 -14.217 0.786 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juaA19 MET 1 HA -0.46 -0.03 0.21 -0.75 4.52 3.49 2juaA19 MET 1 HB2 -0.45 -0.09 0.03 -0.04 2.15 1.61 2juaA19 MET 1 HB3 -0.20 0.08 0.05 -0.04 2.03 1.92 2juaA19 MET 1 HG2 -0.06 -0.01 -0.22 -0.04 2.63 2.30 2juaA19 MET 1 HG3 -0.01 -0.09 -0.08 -0.04 2.56 2.33 2juaA19 MET 1 HE3 -0.01 0.01 0.00 -0.04 2.10 2.06 2juaA19 TYR 2 H -1.58 0.13 0.10 -0.55 8.29 6.39 2juaA19 TYR 2 HA 0.03 0.10 0.38 -0.75 4.56 4.30 2juaA19 TYR 2 HB2 0.04 -0.38 0.18 -0.04 3.06 2.86 2juaA19 TYR 2 HB3 0.03 0.10 0.15 -0.04 2.98 3.22 2juaA19 TYR 2 HD2 0.08 -0.13 0.10 -0.04 7.15 7.16 2juaA19 TYR 2 HE2 0.11 0.05 0.05 -0.04 6.85 7.02 2juaA19 GLY 3 H 0.35 -0.00 -0.04 -0.55 8.43 8.19 2juaA19 GLY 3 HA2 0.10 -0.04 0.25 -0.51 4.01 3.80 2juaA19 GLY 3 HA3 0.07 0.36 0.84 -0.51 4.01 4.78 2juaA19 LYS 4 H 0.19 0.07 -0.04 -0.55 8.42 8.09 2juaA19 LYS 4 HA 0.01 0.16 0.37 -0.75 4.32 4.11 2juaA19 LYS 4 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.85 2juaA19 LYS 4 HB3 -0.06 0.07 0.02 -0.04 1.79 1.78 2juaA19 LYS 4 HG2 0.05 0.04 -0.05 -0.04 1.46 1.46 2juaA19 LYS 4 HG3 0.03 -0.00 0.05 -0.04 1.46 1.50 2juaA19 LYS 4 HD2 -0.06 0.04 0.01 -0.04 1.69 1.63 2juaA19 LYS 4 HD3 -0.05 0.01 -0.00 -0.04 1.68 1.60 2juaA19 LYS 4 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2juaA19 LYS 4 HE3 0.03 -0.00 -0.00 -0.04 2.99 2.97 2juaA19 LEU 5 H 0.08 0.11 -0.14 -0.55 8.37 7.87 2juaA19 LEU 5 HA -0.07 0.06 0.32 -0.75 4.35 3.91 2juaA19 LEU 5 HB2 0.08 -0.02 0.00 -0.04 1.64 1.66 2juaA19 LEU 5 HB3 0.02 0.03 -0.09 -0.04 1.64 1.56 2juaA19 LEU 5 HG 0.23 0.07 -0.12 -0.04 1.64 1.78 2juaA19 LEU 5 HD13 -0.37 -0.00 -0.03 -0.04 0.93 0.49 2juaA19 LEU 5 HD23 0.37 -0.01 -0.06 -0.04 0.89 1.15 2juaA19 ASN 6 H 0.01 0.17 -0.32 -0.55 8.53 7.84 2juaA19 ASN 6 HA -0.10 -0.07 0.33 -0.75 4.76 4.16 2juaA19 ASN 6 HB2 -0.00 0.10 -0.04 -0.04 2.88 2.90 2juaA19 ASN 6 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.81 2juaA19 ASN 6 HD21 0.03 -0.02 0.08 -0.04 7.03 7.08 2juaA19 ASN 6 HD22 0.05 -0.16 0.19 -0.04 7.74 7.78 2juaA19 ASP 7 H -0.01 0.54 -0.58 -0.55 8.40 7.80 2juaA19 ASP 7 HA -0.01 -0.02 0.47 -0.75 4.63 4.31 2juaA19 ASP 7 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 2juaA19 ASP 7 HB3 -0.06 -0.01 0.07 -0.04 2.70 2.66 2juaA19 LEU 8 H -0.04 0.40 0.08 -0.55 8.37 8.27 2juaA19 LEU 8 HA 0.01 0.09 0.49 -0.75 4.35 4.18 2juaA19 LEU 8 HB2 -0.05 -0.05 0.14 -0.04 1.64 1.63 2juaA19 LEU 8 HB3 0.03 -0.06 -0.09 -0.04 1.64 1.48 2juaA19 LEU 8 HG -0.05 -0.06 -0.19 -0.04 1.64 1.30 2juaA19 LEU 8 HD13 0.06 0.04 -0.03 -0.04 0.93 0.95 2juaA19 LEU 8 HD23 -0.13 0.02 -0.15 -0.04 0.89 0.58 2juaA19 LEU 9 H -0.01 0.71 0.01 -0.55 8.37 8.53 2juaA19 LEU 9 HA 0.05 -0.01 0.36 -0.75 4.35 3.98 2juaA19 LEU 9 HB2 -0.06 -0.08 -0.07 -0.04 1.64 1.39 2juaA19 LEU 9 HB3 -0.12 -0.03 -0.07 -0.04 1.64 1.38 2juaA19 LEU 9 HG -0.02 -0.06 0.03 -0.04 1.64 1.55 2juaA19 LEU 9 HD13 -0.29 -0.02 0.03 -0.04 0.93 0.62 2juaA19 LEU 9 HD23 -0.07 -0.02 -0.25 -0.04 0.89 0.51 2juaA19 GLU 10 H -0.03 0.50 -0.01 -0.55 8.60 8.51 2juaA19 GLU 10 HA 0.01 -0.03 0.41 -0.75 4.29 3.94 2juaA19 GLU 10 HB2 -0.01 -0.02 0.20 -0.04 2.09 2.22 2juaA19 GLU 10 HB3 0.01 0.05 0.16 -0.04 1.99 2.16 2juaA19 GLU 10 HG2 0.02 0.01 -0.06 -0.04 2.34 2.28 2juaA19 GLU 10 HG3 0.03 -0.08 0.01 -0.04 2.34 2.26 2juaA19 ASP 11 H 0.02 0.43 -0.20 -0.55 8.40 8.10 2juaA19 ASP 11 HA 0.04 -0.04 0.36 -0.75 4.63 4.24 2juaA19 ASP 11 HB2 0.03 0.16 0.17 -0.04 2.71 3.03 2juaA19 ASP 11 HB3 0.04 -0.11 0.12 -0.04 2.70 2.70 2juaA19 LEU 12 H 0.07 0.25 -1.03 -0.55 8.37 7.10 2juaA19 LEU 12 HA 0.14 -0.02 0.56 -0.75 4.35 4.28 2juaA19 LEU 12 HB2 0.24 -0.04 0.02 -0.04 1.64 1.81 2juaA19 LEU 12 HB3 0.11 0.17 0.33 -0.04 1.64 2.21 2juaA19 LEU 12 HG 0.07 0.02 -0.24 -0.04 1.64 1.44 2juaA19 LEU 12 HD13 0.21 -0.04 -0.10 -0.04 0.93 0.96 2juaA19 LEU 12 HD23 0.03 -0.03 -0.07 -0.04 0.89 0.79 2juaA19 GLN 13 H 0.06 0.72 0.22 -0.55 8.47 8.93 2juaA19 GLN 13 HA 0.06 -0.06 0.34 -0.75 4.36 3.95 2juaA19 GLN 13 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 2juaA19 GLN 13 HB3 0.04 0.05 0.16 -0.04 2.02 2.23 2juaA19 GLN 13 HG2 0.05 0.21 0.12 -0.04 2.40 2.73 2juaA19 GLN 13 HG3 0.05 -0.04 -0.35 -0.04 2.39 2.00 2juaA19 GLN 13 HE21 0.04 -0.01 -0.02 -0.04 6.97 6.94 2juaA19 GLN 13 HE22 0.03 0.02 0.02 -0.04 7.69 7.73 2juaA19 GLU 14 H 0.07 0.54 -0.57 -0.55 8.60 8.08 2juaA19 GLU 14 HA 0.08 0.00 0.41 -0.75 4.29 4.03 2juaA19 GLU 14 HB2 0.07 0.13 0.09 -0.04 2.09 2.34 2juaA19 GLU 14 HB3 0.10 -0.04 -0.01 -0.04 1.99 2.00 2juaA19 GLU 14 HG2 0.07 -0.05 -0.01 -0.04 2.34 2.31 2juaA19 GLU 14 HG3 0.06 0.03 0.01 -0.04 2.34 2.39 2juaA19 VAL 15 H 0.10 0.46 -0.02 -0.55 8.24 8.22 2juaA19 VAL 15 HA 0.12 -0.02 0.34 -0.75 4.13 3.82 2juaA19 VAL 15 HB 0.09 -0.01 0.16 -0.04 2.12 2.32 2juaA19 VAL 15 HG13 0.09 -0.01 0.28 -0.04 0.97 1.29 2juaA19 VAL 15 HG23 0.14 -0.02 -0.15 -0.04 0.95 0.88 2juaA19 LEU 16 H 0.11 0.38 -0.78 -0.55 8.37 7.54 2juaA19 LEU 16 HA 0.16 -0.05 0.40 -0.75 4.35 4.11 2juaA19 LEU 16 HB2 0.10 -0.11 0.03 -0.04 1.64 1.63 2juaA19 LEU 16 HB3 0.08 0.20 0.14 -0.04 1.64 2.02 2juaA19 LEU 16 HG 0.07 0.09 -0.32 -0.04 1.64 1.44 2juaA19 LEU 16 HD13 0.11 -0.04 0.06 -0.04 0.93 1.02 2juaA19 LEU 16 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 2juaA19 LYS 17 H 0.10 0.70 -0.02 -0.55 8.42 8.65 2juaA19 LYS 17 HA 0.05 0.01 0.53 -0.75 4.32 4.17 2juaA19 LYS 17 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 2juaA19 LYS 17 HB3 0.07 0.15 0.33 -0.04 1.79 2.30 2juaA19 LYS 17 HG2 -0.15 -0.02 -0.17 -0.04 1.46 1.08 2juaA19 LYS 17 HG3 -0.06 -0.05 -0.17 -0.04 1.46 1.13 2juaA19 LYS 17 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2juaA19 LYS 17 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 2juaA19 LYS 17 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.87 2juaA19 LYS 17 HE3 -0.23 -0.01 -0.08 -0.04 2.99 2.62 2juaA19 HIS 18 H 0.19 0.42 -0.00 -0.55 8.41 8.48 2juaA19 HIS 18 HA 0.13 0.04 0.32 -0.75 4.63 4.36 2juaA19 HIS 18 HB2 0.06 0.04 0.04 -0.04 3.26 3.37 2juaA19 HIS 18 HB3 0.06 -0.02 0.04 -0.04 3.20 3.23 2juaA19 HIS 18 HD2 0.04 -0.00 -0.04 -0.04 6.97 6.93 2juaA19 HIS 18 HE1 0.05 0.01 -0.02 -0.04 7.75 7.75 2juaA19 VAL 19 H 0.18 0.12 -1.60 -0.55 8.24 6.40 2juaA19 VAL 19 HA 0.21 0.08 0.69 -0.75 4.13 4.36 2juaA19 VAL 19 HB 0.23 0.16 0.18 -0.04 2.12 2.64 2juaA19 VAL 19 HG13 0.45 -0.04 -0.18 -0.04 0.97 1.17 2juaA19 VAL 19 HG23 0.14 -0.04 -0.13 -0.04 0.95 0.88 2juaA19 ASN 20 H 0.19 0.61 0.18 -0.55 8.53 8.96 2juaA19 ASN 20 HA 0.24 -0.04 0.40 -0.75 4.76 4.60 2juaA19 ASN 20 HB2 0.07 0.12 0.19 -0.04 2.88 3.21 2juaA19 ASN 20 HB3 0.03 -0.03 0.14 -0.04 2.79 2.89 2juaA19 ASN 20 HD21 0.01 -0.00 0.06 -0.04 7.03 7.06 2juaA19 ASN 20 HD22 -0.00 -0.06 0.06 -0.04 7.74 7.70 2juaA19 GLN 21 H 0.16 0.11 -0.97 -0.55 8.47 7.23 2juaA19 GLN 21 HA 0.01 0.13 0.69 -0.75 4.36 4.44 2juaA19 GLN 21 HB2 0.03 0.06 -0.03 -0.04 2.15 2.17 2juaA19 GLN 21 HB3 0.17 0.04 -0.11 -0.04 2.02 2.08 2juaA19 GLN 21 HG2 -0.11 -0.00 0.07 -0.04 2.40 2.31 2juaA19 GLN 21 HG3 -0.03 -0.00 0.03 -0.04 2.39 2.35 2juaA19 GLN 21 HE21 -0.02 -0.00 -0.00 -0.04 6.97 6.90 2juaA19 GLN 21 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2juaA19 HIS 22 H 0.26 0.30 -0.27 -0.55 8.41 8.15 2juaA19 HIS 22 HA 0.09 0.22 0.86 -0.75 4.63 5.04 2juaA19 HIS 22 HB2 0.09 0.14 0.15 -0.04 3.26 3.60 2juaA19 HIS 22 HB3 0.05 -0.19 0.25 -0.04 3.20 3.26 2juaA19 HIS 22 HD2 0.13 0.02 -0.15 -0.04 6.97 6.92 2juaA19 HIS 22 HE1 0.05 -0.01 -0.01 -0.04 7.75 7.74 2juaA19 TRP 23 H 0.28 0.16 -0.34 -0.55 7.97 7.53 2juaA19 TRP 23 HA 0.05 0.01 0.49 -0.75 4.62 4.42 2juaA19 TRP 23 HB2 0.03 0.09 0.01 -0.04 3.23 3.32 2juaA19 TRP 23 HB3 0.01 -0.02 -0.06 -0.04 3.23 3.12 2juaA19 TRP 23 HD1 0.00 -0.12 -0.60 -0.04 7.22 6.46 2juaA19 TRP 23 HE1 -0.01 0.16 -0.28 -0.04 10.20 10.03 2juaA19 TRP 23 HE3 0.04 0.07 -0.24 -0.04 7.59 7.41 2juaA19 TRP 23 HZ2 -0.01 0.07 -0.15 -0.04 7.44 7.31 2juaA19 TRP 23 HZ3 0.04 -0.01 -0.13 -0.04 7.13 6.99 2juaA19 TRP 23 HH2 0.01 -0.03 -0.15 -0.04 7.19 6.98 2juaA19 GLN 24 H -0.59 0.19 0.03 -0.55 8.47 7.55 2juaA19 GLN 24 HA 0.14 0.03 0.59 -0.75 4.36 4.37 2juaA19 GLN 24 HB2 -0.05 0.03 -0.38 -0.04 2.15 1.71 2juaA19 GLN 24 HB3 -0.03 -0.04 -0.20 -0.04 2.02 1.71 2juaA19 GLN 24 HG2 0.07 0.29 -0.05 -0.04 2.40 2.67 2juaA19 GLN 24 HG3 0.03 0.12 -0.32 -0.04 2.39 2.18 2juaA19 GLN 24 HE21 0.04 -0.01 0.05 -0.04 6.97 7.01 2juaA19 GLN 24 HE22 0.08 -0.05 0.11 -0.04 7.69 7.80 2juaA19 GLY 25 H 0.16 -0.01 0.02 -0.55 8.43 8.06 2juaA19 GLY 25 HA2 0.06 0.05 0.29 -0.51 4.01 3.90 2juaA19 GLY 25 HA3 0.06 0.30 0.93 -0.51 4.01 4.79 2juaA19 GLY 26 H 0.12 0.04 0.11 -0.55 8.43 8.16 2juaA19 GLY 26 HA2 0.06 0.05 0.43 -0.51 4.01 4.05 2juaA19 GLY 26 HA3 0.10 0.25 0.80 -0.51 4.01 4.65 2juaA19 GLN 27 H 0.04 0.21 0.13 -0.55 8.47 8.31 2juaA19 GLN 27 HA -0.09 0.09 0.28 -0.75 4.36 3.89 2juaA19 GLN 27 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 2juaA19 GLN 27 HB3 -0.04 0.05 0.02 -0.04 2.02 2.01 2juaA19 GLN 27 HG2 -0.09 -0.01 0.13 -0.04 2.40 2.39 2juaA19 GLN 27 HG3 0.00 0.04 0.04 -0.04 2.39 2.44 2juaA19 GLN 27 HE21 -0.02 0.02 0.02 -0.04 6.97 6.96 2juaA19 GLN 27 HE22 -0.04 0.01 0.04 -0.04 7.69 7.66 2juaA19 LYS 28 H -0.04 -0.06 -1.33 -0.55 8.42 6.44 2juaA19 LYS 28 HA -0.11 0.17 0.58 -0.75 4.32 4.21 2juaA19 LYS 28 HB2 -0.06 0.03 -0.01 -0.04 1.87 1.79 2juaA19 LYS 28 HB3 -0.04 0.04 0.02 -0.04 1.79 1.76 2juaA19 LYS 28 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.31 2juaA19 LYS 28 HG3 -0.01 0.02 0.07 -0.04 1.46 1.50 2juaA19 LYS 28 HD2 -0.01 0.03 -0.04 -0.04 1.69 1.63 2juaA19 LYS 28 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2juaA19 LYS 28 HE2 0.03 -0.06 0.06 -0.04 2.99 2.97 2juaA19 LYS 28 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 2juaA19 ASN 29 H -0.11 0.59 0.06 -0.55 8.53 8.52 2juaA19 ASN 29 HA -0.14 0.05 0.48 -0.75 4.76 4.39 2juaA19 ASN 29 HB2 -0.04 0.03 -0.01 -0.04 2.88 2.81 2juaA19 ASN 29 HB3 0.19 -0.01 0.06 -0.04 2.79 2.99 2juaA19 ASN 29 HD21 0.03 -0.07 0.02 -0.04 7.03 6.97 2juaA19 ASN 29 HD22 0.07 0.05 0.07 -0.04 7.74 7.89 2juaA19 MET 30 H -0.80 0.22 -0.42 -0.55 8.47 6.93 2juaA19 MET 30 HA -1.12 0.01 0.30 -0.75 4.52 2.96 2juaA19 MET 30 HB2 -0.85 -0.02 0.05 -0.04 2.15 1.28 2juaA19 MET 30 HB3 -0.40 0.17 -0.02 -0.04 2.03 1.74 2juaA19 MET 30 HG2 -0.24 -0.00 0.03 -0.04 2.63 2.38 2juaA19 MET 30 HG3 -0.32 -0.05 0.12 -0.04 2.56 2.27 2juaA19 MET 30 HE3 -0.11 0.00 0.00 -0.04 2.10 1.95 2juaA19 ASN 31 H -0.30 0.28 -0.96 -0.55 8.53 7.00 2juaA19 ASN 31 HA -0.15 0.15 0.78 -0.75 4.76 4.78 2juaA19 ASN 31 HB2 -0.13 0.20 0.14 -0.04 2.88 3.05 2juaA19 ASN 31 HB3 -0.10 -0.02 0.03 -0.04 2.79 2.66 2juaA19 ASN 31 HD21 -0.08 0.00 -0.01 -0.04 7.03 6.90 2juaA19 ASN 31 HD22 -0.08 -0.01 0.01 -0.04 7.74 7.62 2juaA19 LYS 32 H -0.19 0.24 0.11 -0.55 8.42 8.03 2juaA19 LYS 32 HA -0.09 0.13 0.66 -0.75 4.32 4.27 2juaA19 LYS 32 HB2 -0.14 0.01 0.09 -0.04 1.87 1.78 2juaA19 LYS 32 HB3 -0.15 0.01 0.10 -0.04 1.79 1.71 2juaA19 LYS 32 HG2 -0.09 0.00 -0.03 -0.04 1.46 1.30 2juaA19 LYS 32 HG3 -0.12 0.18 0.12 -0.04 1.46 1.60 2juaA19 LYS 32 HD2 -0.06 -0.01 -0.03 -0.04 1.69 1.55 2juaA19 LYS 32 HD3 -0.06 0.01 -0.00 -0.04 1.68 1.59 2juaA19 LYS 32 HE2 -0.06 0.01 -0.03 -0.04 2.99 2.87 2juaA19 LYS 32 HE3 -0.04 -0.06 -0.09 -0.04 2.99 2.76 2juaA19 VAL 33 H -0.23 0.87 0.11 -0.55 8.24 8.44 2juaA19 VAL 33 HA -0.05 0.09 0.56 -0.75 4.13 3.98 2juaA19 VAL 33 HB 0.19 -0.06 0.00 -0.04 2.12 2.21 2juaA19 VAL 33 HG13 0.01 -0.04 -0.07 -0.04 0.97 0.83 2juaA19 VAL 33 HG23 -0.50 -0.02 -0.12 -0.04 0.95 0.27 2juaA19 ASP 34 H -0.15 0.26 -0.36 -0.55 8.40 7.61 2juaA19 ASP 34 HA -0.00 0.00 0.36 -0.75 4.63 4.23 2juaA19 ASP 34 HB2 -0.09 0.21 0.18 -0.04 2.71 2.96 2juaA19 ASP 34 HB3 -0.06 0.08 0.06 -0.04 2.70 2.74 2juaA19 HIS 35 H 0.04 0.23 -0.62 -0.55 8.41 7.52 2juaA19 HIS 35 HA -0.01 0.04 0.47 -0.75 4.63 4.38 2juaA19 HIS 35 HB2 -0.05 0.07 0.08 -0.04 3.26 3.32 2juaA19 HIS 35 HB3 -0.05 0.12 0.04 -0.04 3.20 3.26 2juaA19 HIS 35 HD2 -0.01 0.02 -0.01 -0.04 6.97 6.92 2juaA19 HIS 35 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71 2juaA19 HIS 36 H 0.05 0.25 -0.34 -0.55 8.41 7.83 2juaA19 HIS 36 HA -0.20 0.04 0.40 -0.75 4.63 4.12 2juaA19 HIS 36 HB2 -0.03 0.08 0.27 -0.04 3.26 3.53 2juaA19 HIS 36 HB3 -0.08 -0.03 -0.03 -0.04 3.20 3.02 2juaA19 HIS 36 HD2 -0.01 -0.01 -0.16 -0.04 6.97 6.76 2juaA19 HIS 36 HE1 -0.07 -0.00 -0.01 -0.04 7.75 7.62 2juaA19 LEU 37 H 0.05 0.52 -0.10 -0.55 8.37 8.28 2juaA19 LEU 37 HA -0.23 0.02 0.44 -0.75 4.35 3.82 2juaA19 LEU 37 HB2 0.01 0.12 0.12 -0.04 1.64 1.85 2juaA19 LEU 37 HB3 -0.05 -0.04 -0.04 -0.04 1.64 1.48 2juaA19 LEU 37 HG -0.08 -0.01 -0.03 -0.04 1.64 1.47 2juaA19 LEU 37 HD13 0.10 0.02 -0.05 -0.04 0.93 0.96 2juaA19 LEU 37 HD23 -0.11 -0.02 -0.04 -0.04 0.89 0.68 2juaA19 GLN 38 H 0.03 0.51 -0.12 -0.55 8.47 8.35 2juaA19 GLN 38 HA 0.02 -0.03 0.30 -0.75 4.36 3.89 2juaA19 GLN 38 HB2 0.15 0.13 0.24 -0.04 2.15 2.63 2juaA19 GLN 38 HB3 0.12 -0.00 -0.01 -0.04 2.02 2.08 2juaA19 GLN 38 HG2 0.03 -0.06 0.04 -0.04 2.40 2.37 2juaA19 GLN 38 HG3 0.03 0.06 0.10 -0.04 2.39 2.54 2juaA19 GLN 38 HE21 0.01 0.01 -0.10 -0.04 6.97 6.85 2juaA19 GLN 38 HE22 -0.03 -0.01 -0.07 -0.04 7.69 7.54 2juaA19 ASN 39 H 0.03 0.50 -0.26 -0.55 8.53 8.25 2juaA19 ASN 39 HA 0.02 -0.01 0.35 -0.75 4.76 4.37 2juaA19 ASN 39 HB2 -0.11 0.07 0.13 -0.04 2.88 2.93 2juaA19 ASN 39 HB3 -0.13 0.09 0.06 -0.04 2.79 2.77 2juaA19 ASN 39 HD21 -0.10 0.02 -0.00 -0.04 7.03 6.90 2juaA19 ASN 39 HD22 -0.03 -0.02 -0.00 -0.04 7.74 7.64 2juaA19 VAL 40 H -0.13 0.35 -0.51 -0.55 8.24 7.40 2juaA19 VAL 40 HA -0.13 0.00 0.64 -0.75 4.13 3.89 2juaA19 VAL 40 HB -0.45 -0.06 0.30 -0.04 2.12 1.86 2juaA19 VAL 40 HG13 -0.88 -0.04 -0.06 -0.04 0.97 -0.06 2juaA19 VAL 40 HG23 -0.36 -0.02 -0.00 -0.04 0.95 0.53 2juaA19 ILE 41 H -0.16 0.51 0.12 -0.55 8.25 8.17 2juaA19 ILE 41 HA -0.02 -0.07 0.32 -0.75 4.18 3.66 2juaA19 ILE 41 HB 0.01 0.11 -0.05 -0.04 1.89 1.92 2juaA19 ILE 41 HG12 -0.10 -0.07 0.02 -0.04 1.49 1.30 2juaA19 ILE 41 HG13 -0.04 0.00 -0.48 -0.04 1.21 0.65 2juaA19 ILE 41 HG23 0.03 -0.01 0.05 -0.04 0.93 0.96 2juaA19 ILE 41 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.84 2juaA19 GLU 42 H 0.00 0.43 -1.10 -0.55 8.60 7.38 2juaA19 GLU 42 HA 0.11 -0.00 0.63 -0.75 4.29 4.27 2juaA19 GLU 42 HB2 0.04 0.25 0.04 -0.04 2.09 2.38 2juaA19 GLU 42 HB3 0.04 0.06 -0.01 -0.04 1.99 2.04 2juaA19 GLU 42 HG2 0.04 -0.00 -0.02 -0.04 2.34 2.31 2juaA19 GLU 42 HG3 0.06 -0.07 0.05 -0.04 2.34 2.34 2juaA19 ASP 43 H 0.02 0.53 0.20 -0.55 8.40 8.60 2juaA19 ASP 43 HA 0.08 0.02 0.46 -0.75 4.63 4.44 2juaA19 ASP 43 HB2 0.02 0.23 0.36 -0.04 2.71 3.28 2juaA19 ASP 43 HB3 0.08 -0.10 0.10 -0.04 2.70 2.73 2juaA19 ILE 44 H 0.09 0.46 -0.55 -0.55 8.25 7.70 2juaA19 ILE 44 HA 0.19 0.08 0.50 -0.75 4.18 4.20 2juaA19 ILE 44 HB 0.05 0.11 0.03 -0.04 1.89 2.05 2juaA19 ILE 44 HG12 0.18 -0.03 -0.15 -0.04 1.49 1.46 2juaA19 ILE 44 HG13 0.07 0.24 -0.22 -0.04 1.21 1.25 2juaA19 ILE 44 HG23 0.03 -0.03 -0.10 -0.04 0.93 0.79 2juaA19 ILE 44 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.78 2juaA19 HIS 45 H 0.16 0.46 -0.05 -0.55 8.41 8.43 2juaA19 HIS 45 HA 0.09 -0.05 0.37 -0.75 4.63 4.29 2juaA19 HIS 45 HB2 0.05 0.16 0.24 -0.04 3.26 3.68 2juaA19 HIS 45 HB3 0.05 0.06 -0.00 -0.04 3.20 3.27 2juaA19 HIS 45 HD2 0.04 0.04 0.02 -0.04 6.97 7.02 2juaA19 HIS 45 HE1 0.04 0.01 0.03 -0.04 7.75 7.79 2juaA19 ASP 46 H 0.19 0.33 -0.80 -0.55 8.40 7.57 2juaA19 ASP 46 HA 0.11 0.06 0.59 -0.75 4.63 4.63 2juaA19 ASP 46 HB2 0.11 0.16 0.08 -0.04 2.71 3.02 2juaA19 ASP 46 HB3 0.07 -0.06 0.08 -0.04 2.70 2.75 2juaA19 PHE 47 H 0.29 0.73 -0.44 -0.55 8.34 8.36 2juaA19 PHE 47 HA 0.09 0.02 0.52 -0.75 4.62 4.49 2juaA19 PHE 47 HB2 0.09 0.09 0.11 -0.04 3.15 3.40 2juaA19 PHE 47 HB3 0.10 0.08 0.12 -0.04 3.06 3.31 2juaA19 PHE 47 HD2 0.11 0.00 -0.35 -0.04 7.28 7.00 2juaA19 PHE 47 HE2 0.01 0.01 -0.18 -0.04 7.38 7.18 2juaA19 PHE 47 HZ -0.01 0.20 -0.23 -0.04 7.32 7.24 2juaA19 MET 48 H 0.28 0.30 -0.25 -0.55 8.47 8.25 2juaA19 MET 48 HA 0.36 0.05 0.44 -0.75 4.52 4.62 2juaA19 MET 48 HB2 0.12 0.08 -0.03 -0.04 2.15 2.28 2juaA19 MET 48 HB3 0.22 -0.16 0.05 -0.04 2.03 2.11 2juaA19 MET 48 HG2 0.26 -0.01 0.14 -0.04 2.63 2.98 2juaA19 MET 48 HG3 0.17 -0.13 0.15 -0.04 2.56 2.71 2juaA19 MET 48 HE3 0.07 0.01 -0.04 -0.04 2.10 2.10 2juaA19 GLN 49 H 0.10 0.16 -0.21 -0.55 8.47 7.98 2juaA19 GLN 49 HA 0.01 0.16 0.56 -0.75 4.36 4.33 2juaA19 GLN 49 HB2 0.01 0.03 0.03 -0.04 2.15 2.17 2juaA19 GLN 49 HB3 0.03 0.02 0.09 -0.04 2.02 2.12 2juaA19 GLN 49 HG2 0.04 0.03 0.10 -0.04 2.40 2.53 2juaA19 GLN 49 HG3 0.06 -0.11 0.10 -0.04 2.39 2.40 2juaA19 GLN 49 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.89 2juaA19 GLN 49 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.65 2juaA19 GLY 50 H -0.01 0.37 -0.20 -0.55 8.43 8.05 2juaA19 GLY 50 HA2 -0.04 0.08 0.35 -0.51 4.01 3.88 2juaA19 GLY 50 HA3 -0.11 -0.05 0.40 -0.51 4.01 3.74 2juaA19 GLY 51 H -0.03 0.05 -1.82 -0.55 8.43 6.08 2juaA19 GLY 51 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 2juaA19 GLY 51 HA3 -0.01 0.05 0.35 -0.51 4.01 3.90 2juaA19 GLY 52 H -0.21 0.15 -1.40 -0.55 8.43 6.42 2juaA19 GLY 52 HA2 -0.54 0.00 0.20 -0.51 4.01 3.16 2juaA19 GLY 52 HA3 -0.10 0.16 0.63 -0.51 4.01 4.19 2juaA19 SER 53 H -0.44 0.10 0.01 -0.55 8.46 7.58 2juaA19 SER 53 HA -0.08 0.21 0.64 -0.75 4.49 4.50 2juaA19 SER 53 HB2 -0.11 0.00 0.29 -0.04 3.95 4.09 2juaA19 SER 53 HB3 -0.04 -0.04 0.23 -0.04 3.93 4.04 2juaA19 GLY 54 H -0.04 0.73 -0.01 -0.55 8.43 8.57 2juaA19 GLY 54 HA2 0.26 -0.01 0.25 -0.51 4.01 4.01 2juaA19 GLY 54 HA3 0.11 0.16 0.31 -0.51 4.01 4.08 2juaA19 GLY 55 H 0.02 -0.02 -1.12 -0.55 8.43 6.76 2juaA19 GLY 55 HA2 0.05 0.12 0.54 -0.51 4.01 4.21 2juaA19 GLY 55 HA3 0.03 0.07 0.24 -0.51 4.01 3.84 2juaA19 LYS 56 H 0.05 0.73 0.08 -0.55 8.42 8.72 2juaA19 LYS 56 HA 0.06 0.11 0.53 -0.75 4.32 4.26 2juaA19 LYS 56 HB2 0.03 0.06 0.21 -0.04 1.87 2.13 2juaA19 LYS 56 HB3 0.10 0.03 0.01 -0.04 1.79 1.90 2juaA19 LYS 56 HG2 0.05 -0.00 0.11 -0.04 1.46 1.57 2juaA19 LYS 56 HG3 0.02 -0.02 0.04 -0.04 1.46 1.47 2juaA19 LYS 56 HD2 0.05 0.04 0.01 -0.04 1.69 1.74 2juaA19 LYS 56 HD3 0.04 -0.00 0.04 -0.04 1.68 1.72 2juaA19 LYS 56 HE2 -0.01 -0.05 0.10 -0.04 2.99 2.99 2juaA19 LYS 56 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 2juaA19 LEU 57 H 0.16 0.21 -0.57 -0.55 8.37 7.63 2juaA19 LEU 57 HA 0.21 0.12 0.60 -0.75 4.35 4.52 2juaA19 LEU 57 HB2 0.36 0.02 -0.06 -0.04 1.64 1.92 2juaA19 LEU 57 HB3 0.22 0.12 0.09 -0.04 1.64 2.03 2juaA19 LEU 57 HG 0.26 -0.06 -0.10 -0.04 1.64 1.69 2juaA19 LEU 57 HD13 0.08 -0.01 -0.27 -0.04 0.93 0.69 2juaA19 LEU 57 HD23 0.18 -0.00 -0.32 -0.04 0.89 0.70 2juaA19 GLN 58 H 0.13 0.46 0.03 -0.55 8.47 8.54 2juaA19 GLN 58 HA 0.13 -0.01 0.29 -0.75 4.36 4.02 2juaA19 GLN 58 HB2 0.08 0.10 0.16 -0.04 2.15 2.45 2juaA19 GLN 58 HB3 0.07 0.03 0.01 -0.04 2.02 2.08 2juaA19 GLN 58 HG2 0.07 0.04 0.05 -0.04 2.40 2.51 2juaA19 GLN 58 HG3 0.08 -0.01 0.07 -0.04 2.39 2.48 2juaA19 GLN 58 HE21 0.11 -0.06 0.04 -0.04 6.97 7.02 2juaA19 GLN 58 HE22 0.09 0.07 0.05 -0.04 7.69 7.87 2juaA19 GLU 59 H 0.10 -0.05 -1.70 -0.55 8.60 6.40 2juaA19 GLU 59 HA 0.04 0.08 0.49 -0.75 4.29 4.15 2juaA19 GLU 59 HB2 0.06 0.13 -0.01 -0.04 2.09 2.23 2juaA19 GLU 59 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.97 2juaA19 GLU 59 HG2 0.04 0.02 -0.02 -0.04 2.34 2.33 2juaA19 GLU 59 HG3 0.03 -0.00 0.02 -0.04 2.34 2.35 2juaA19 MET 60 H 0.09 0.35 0.13 -0.55 8.47 8.49 2juaA19 MET 60 HA -0.05 0.04 0.45 -0.75 4.52 4.21 2juaA19 MET 60 HB2 -0.06 -0.11 0.05 -0.04 2.15 1.98 2juaA19 MET 60 HB3 -0.02 0.08 0.15 -0.04 2.03 2.21 2juaA19 MET 60 HG2 0.13 0.21 0.29 -0.04 2.63 3.21 2juaA19 MET 60 HG3 0.22 0.10 0.10 -0.04 2.56 2.94 2juaA19 MET 60 HE3 0.21 0.02 -0.28 -0.04 2.10 2.01 2juaA19 MET 61 H 0.15 0.60 -0.50 -0.55 8.47 8.17 2juaA19 MET 61 HA 0.30 -0.05 0.23 -0.75 4.52 4.24 2juaA19 MET 61 HB2 0.28 -0.06 -0.05 -0.04 2.15 2.27 2juaA19 MET 61 HB3 0.15 0.32 0.01 -0.04 2.03 2.47 2juaA19 MET 61 HG2 0.34 -0.09 -0.14 -0.04 2.63 2.70 2juaA19 MET 61 HG3 0.18 -0.01 -0.06 -0.04 2.56 2.64 2juaA19 MET 61 HE3 0.08 -0.01 -0.10 -0.04 2.10 2.02 2juaA19 LYS 62 H 0.04 0.42 -0.50 -0.55 8.42 7.83 2juaA19 LYS 62 HA 0.01 0.04 0.37 -0.75 4.32 3.99 2juaA19 LYS 62 HB2 -0.04 0.05 0.14 -0.04 1.87 1.98 2juaA19 LYS 62 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 2juaA19 LYS 62 HG2 0.02 -0.04 0.02 -0.04 1.46 1.42 2juaA19 LYS 62 HG3 0.02 0.19 0.12 -0.04 1.46 1.76 2juaA19 LYS 62 HD2 0.00 -0.04 0.01 -0.04 1.69 1.63 2juaA19 LYS 62 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 2juaA19 LYS 62 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 2juaA19 LYS 62 HE3 0.00 0.14 0.11 -0.04 2.99 3.19 2juaA19 GLU 63 H -0.12 0.22 -0.05 -0.55 8.60 8.10 2juaA19 GLU 63 HA -0.46 0.03 0.43 -0.75 4.29 3.54 2juaA19 GLU 63 HB2 -0.24 0.01 0.18 -0.04 2.09 2.00 2juaA19 GLU 63 HB3 -0.32 0.03 0.01 -0.04 1.99 1.67 2juaA19 GLU 63 HG2 -0.36 0.15 0.13 -0.04 2.34 2.22 2juaA19 GLU 63 HG3 -1.22 -0.11 0.09 -0.04 2.34 1.06 2juaA19 PHE 64 H -0.16 1.11 -0.09 -0.55 8.34 8.65 2juaA19 PHE 64 HA -0.39 -0.06 0.34 -0.75 4.62 3.76 2juaA19 PHE 64 HB2 -0.66 0.12 -0.13 -0.04 3.15 2.44 2juaA19 PHE 64 HB3 -2.73 0.05 -0.08 -0.04 3.06 0.27 2juaA19 PHE 64 HD2 -0.25 -0.02 -0.05 -0.04 7.28 6.92 2juaA19 PHE 64 HE2 0.07 -0.03 -0.06 -0.04 7.38 7.33 2juaA19 PHE 64 HZ 0.09 0.03 -0.11 -0.04 7.32 7.29 2juaA19 GLN 65 H -0.18 0.78 -0.17 -0.55 8.47 8.36 2juaA19 GLN 65 HA 0.08 -0.03 0.45 -0.75 4.36 4.11 2juaA19 GLN 65 HB2 0.12 0.25 0.14 -0.04 2.15 2.63 2juaA19 GLN 65 HB3 0.07 0.01 -0.03 -0.04 2.02 2.03 2juaA19 GLN 65 HG2 0.12 -0.01 0.03 -0.04 2.40 2.49 2juaA19 GLN 65 HG3 0.31 -0.06 0.02 -0.04 2.39 2.62 2juaA19 GLN 65 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 2juaA19 GLN 65 HE22 0.04 -0.01 -0.02 -0.04 7.69 7.67 2juaA19 GLN 66 H -0.08 0.31 -0.68 -0.55 8.47 7.47 2juaA19 GLN 66 HA 0.04 0.09 0.60 -0.75 4.36 4.34 2juaA19 GLN 66 HB2 -0.22 0.07 0.20 -0.04 2.15 2.16 2juaA19 GLN 66 HB3 0.11 -0.08 0.05 -0.04 2.02 2.06 2juaA19 GLN 66 HG2 -0.03 0.03 -0.05 -0.04 2.40 2.32 2juaA19 GLN 66 HG3 -0.14 -0.09 -0.21 -0.04 2.39 1.91 2juaA19 GLN 66 HE21 0.02 0.03 -0.05 -0.04 6.97 6.92 2juaA19 GLN 66 HE22 0.04 -0.03 -0.02 -0.04 7.69 7.64 2juaA19 VAL 67 H 0.02 0.48 -0.13 -0.55 8.24 8.06 2juaA19 VAL 67 HA 0.18 0.08 0.59 -0.75 4.13 4.22 2juaA19 VAL 67 HB 0.13 -0.03 0.15 -0.04 2.12 2.32 2juaA19 VAL 67 HG13 0.18 -0.02 -0.01 -0.04 0.97 1.08 2juaA19 VAL 67 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 2juaA19 LEU 68 H 0.13 0.42 0.07 -0.55 8.37 8.44 2juaA19 LEU 68 HA 0.20 -0.03 0.34 -0.75 4.35 4.12 2juaA19 LEU 68 HB2 0.23 0.04 -0.00 -0.04 1.64 1.87 2juaA19 LEU 68 HB3 0.22 -0.05 0.09 -0.04 1.64 1.85 2juaA19 LEU 68 HG 0.12 -0.05 0.03 -0.04 1.64 1.70 2juaA19 LEU 68 HD13 0.12 0.10 -0.17 -0.04 0.93 0.94 2juaA19 LEU 68 HD23 0.24 0.03 -0.09 -0.04 0.89 1.02 2juaA19 ASP 69 H 0.08 0.14 -1.02 -0.55 8.40 7.06 2juaA19 ASP 69 HA 0.02 0.06 0.52 -0.75 4.63 4.47 2juaA19 ASP 69 HB2 0.05 0.11 0.06 -0.04 2.71 2.90 2juaA19 ASP 69 HB3 0.05 0.11 0.01 -0.04 2.70 2.82 2juaA19 GLU 70 H 0.08 0.44 -0.14 -0.55 8.60 8.43 2juaA19 GLU 70 HA 0.06 0.09 0.63 -0.75 4.29 4.31 2juaA19 GLU 70 HB2 0.18 -0.03 0.29 -0.04 2.09 2.49 2juaA19 GLU 70 HB3 0.19 -0.11 0.05 -0.04 1.99 2.08 2juaA19 GLU 70 HG2 0.10 0.00 0.04 -0.04 2.34 2.44 2juaA19 GLU 70 HG3 0.16 0.03 0.07 -0.04 2.34 2.56 2juaA19 ILE 71 H 0.02 0.63 0.01 -0.55 8.25 8.37 2juaA19 ILE 71 HA -0.43 0.06 0.49 -0.75 4.18 3.54 2juaA19 ILE 71 HB -0.26 0.03 -0.06 -0.04 1.89 1.56 2juaA19 ILE 71 HG12 0.15 -0.03 -0.02 -0.04 1.49 1.55 2juaA19 ILE 71 HG13 0.06 0.07 -0.20 -0.04 1.21 1.10 2juaA19 ILE 71 HG23 -0.68 -0.01 -0.03 -0.04 0.93 0.17 2juaA19 ILE 71 HD13 0.18 -0.02 -0.12 -0.04 0.88 0.88 2juaA19 LYS 72 H -0.30 0.44 -0.16 -0.55 8.42 7.84 2juaA19 LYS 72 HA -0.74 -0.05 0.28 -0.75 4.32 3.06 2juaA19 LYS 72 HB2 -0.31 0.05 0.14 -0.04 1.87 1.70 2juaA19 LYS 72 HB3 -0.15 0.06 0.10 -0.04 1.79 1.76 2juaA19 LYS 72 HG2 -0.10 0.03 -0.30 -0.04 1.46 1.04 2juaA19 LYS 72 HG3 -0.16 -0.06 -0.05 -0.04 1.46 1.16 2juaA19 LYS 72 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 2juaA19 LYS 72 HD3 0.01 0.02 -0.02 -0.04 1.68 1.65 2juaA19 LYS 72 HE2 -0.02 0.02 -0.05 -0.04 2.99 2.90 2juaA19 LYS 72 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.85 2juaA19 GLN 73 H -0.14 0.23 -0.66 -0.55 8.47 7.36 2juaA19 GLN 73 HA -0.09 0.01 0.36 -0.75 4.36 3.89 2juaA19 GLN 73 HB2 -0.04 0.02 0.11 -0.04 2.15 2.20 2juaA19 GLN 73 HB3 -0.04 0.17 0.11 -0.04 2.02 2.23 2juaA19 GLN 73 HG2 -0.01 0.00 -0.11 -0.04 2.40 2.24 2juaA19 GLN 73 HG3 -0.04 -0.03 0.06 -0.04 2.39 2.33 2juaA19 GLN 73 HE21 0.02 -0.00 0.02 -0.04 6.97 6.97 2juaA19 GLN 73 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 2juaA19 GLN 74 H -0.21 0.28 -0.14 -0.55 8.47 7.85 2juaA19 GLN 74 HA -0.15 0.04 0.48 -0.75 4.36 3.97 2juaA19 GLN 74 HB2 -0.58 0.03 0.20 -0.04 2.15 1.77 2juaA19 GLN 74 HB3 -0.63 -0.06 0.13 -0.04 2.02 1.41 2juaA19 GLN 74 HG2 -0.24 0.21 0.25 -0.04 2.40 2.58 2juaA19 GLN 74 HG3 -1.44 -0.17 0.04 -0.04 2.39 0.77 2juaA19 GLN 74 HE21 0.39 0.57 0.12 -0.04 6.97 8.00 2juaA19 GLN 74 HE22 0.23 0.02 0.06 -0.04 7.69 7.97 2juaA19 LEU 75 H -0.28 0.38 -0.26 -0.55 8.37 7.67 2juaA19 LEU 75 HA -0.17 -0.14 0.29 -0.75 4.35 3.58 2juaA19 LEU 75 HB2 -0.22 0.41 0.10 -0.04 1.64 1.89 2juaA19 LEU 75 HB3 -0.23 -0.06 0.03 -0.04 1.64 1.34 2juaA19 LEU 75 HG -0.23 -0.01 -0.02 -0.04 1.64 1.34 2juaA19 LEU 75 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.72 2juaA19 LEU 75 HD23 -0.29 0.02 -0.10 -0.04 0.89 0.47 2juaA19 GLN 76 H -0.13 0.60 -1.05 -0.55 8.47 7.35 2juaA19 GLN 76 HA -0.07 -0.04 0.42 -0.75 4.36 3.92 2juaA19 GLN 76 HB2 -0.07 0.11 0.22 -0.04 2.15 2.37 2juaA19 GLN 76 HB3 -0.05 -0.06 0.18 -0.04 2.02 2.06 2juaA19 GLN 76 HG2 -0.03 -0.04 0.19 -0.04 2.40 2.48 2juaA19 GLN 76 HG3 -0.04 -0.04 0.10 -0.04 2.39 2.37 2juaA19 GLN 76 HE21 -0.02 -0.01 0.05 -0.04 6.97 6.95 2juaA19 GLN 76 HE22 -0.01 -0.04 0.04 -0.04 7.69 7.64 2juaA19 GLY 77 H -0.08 0.47 -1.00 -0.55 8.43 7.28 2juaA19 GLY 77 HA2 -0.02 0.09 0.55 -0.51 4.01 4.11 2juaA19 GLY 77 HA3 -0.03 -0.05 0.24 -0.51 4.01 3.66 2juaA19 GLY 78 H -0.00 0.14 0.06 -0.55 8.43 8.09 2juaA19 GLY 78 HA2 0.01 0.12 0.55 -0.51 4.01 4.19 2juaA19 GLY 78 HA3 0.02 0.04 0.43 -0.51 4.01 3.99 2juaA19 ASP 79 H -0.04 0.70 -0.70 -0.55 8.40 7.82 2juaA19 ASP 79 HA 0.03 0.29 0.82 -0.75 4.63 5.02 2juaA19 ASP 79 HB2 -0.13 -0.14 0.12 -0.04 2.71 2.53 2juaA19 ASP 79 HB3 -0.14 0.13 0.08 -0.04 2.70 2.73 2juaA19 ASN 80 H 0.02 0.22 -0.36 -0.55 8.53 7.86 2juaA19 ASN 80 HA 0.06 0.07 0.35 -0.75 4.76 4.48 2juaA19 ASN 80 HB2 0.03 0.03 -0.04 -0.04 2.88 2.86 2juaA19 ASN 80 HB3 0.05 0.04 0.13 -0.04 2.79 2.97 2juaA19 ASN 80 HD21 0.04 0.01 -0.05 -0.04 7.03 7.00 2juaA19 ASN 80 HD22 0.04 0.02 0.00 -0.04 7.74 7.76 2juaA19 SER 81 H 0.02 -0.02 -1.19 -0.55 8.46 6.73 2juaA19 SER 81 HA -0.11 0.15 0.60 -0.75 4.49 4.38 2juaA19 SER 81 HB2 -0.10 0.02 0.09 -0.04 3.95 3.92 2juaA19 SER 81 HB3 -0.20 0.07 0.03 -0.04 3.93 3.79 2juaA19 LEU 82 H 0.00 0.34 0.15 -0.55 8.37 8.31 2juaA19 LEU 82 HA 0.04 0.00 0.48 -0.75 4.35 4.11 2juaA19 LEU 82 HB2 -0.10 0.19 0.22 -0.04 1.64 1.92 2juaA19 LEU 82 HB3 -0.05 -0.06 -0.01 -0.04 1.64 1.47 2juaA19 LEU 82 HG -0.04 -0.08 0.05 -0.04 1.64 1.52 2juaA19 LEU 82 HD13 0.05 0.04 -0.01 -0.04 0.93 0.97 2juaA19 LEU 82 HD23 -0.54 0.01 0.01 -0.04 0.89 0.32 2juaA19 HIS 83 H 0.09 0.40 -0.34 -0.55 8.41 8.02 2juaA19 HIS 83 HA 0.09 -0.00 0.26 -0.75 4.63 4.22 2juaA19 HIS 83 HB2 -0.01 -0.02 0.06 -0.04 3.26 3.25 2juaA19 HIS 83 HB3 -0.02 0.15 -0.06 -0.04 3.20 3.23 2juaA19 HIS 83 HD2 -0.01 0.00 0.02 -0.04 6.97 6.94 2juaA19 HIS 83 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73 2juaA19 ASN 84 H 0.05 0.39 -0.92 -0.55 8.53 7.50 2juaA19 ASN 84 HA -0.06 0.12 0.73 -0.75 4.76 4.79 2juaA19 ASN 84 HB2 -0.07 0.03 0.06 -0.04 2.88 2.86 2juaA19 ASN 84 HB3 -0.07 -0.05 0.08 -0.04 2.79 2.71 2juaA19 ASN 84 HD21 -0.09 -0.06 0.07 -0.04 7.03 6.91 2juaA19 ASN 84 HD22 -0.06 0.03 0.08 -0.04 7.74 7.75 2juaA19 VAL 85 H 0.03 0.23 0.18 -0.55 8.24 8.13 2juaA19 VAL 85 HA 0.02 0.12 0.71 -0.75 4.13 4.22 2juaA19 VAL 85 HB 0.08 -0.08 0.09 -0.04 2.12 2.17 2juaA19 VAL 85 HG13 0.11 -0.02 0.01 -0.04 0.97 1.03 2juaA19 VAL 85 HG23 0.03 0.08 -0.11 -0.04 0.95 0.90 2juaA19 HIS 86 H 0.12 0.56 0.27 -0.55 8.41 8.82 2juaA19 HIS 86 HA 0.04 -0.05 0.35 -0.75 4.63 4.21 2juaA19 HIS 86 HB2 -0.06 -0.07 -0.02 -0.04 3.26 3.07 2juaA19 HIS 86 HB3 -0.01 0.13 -0.19 -0.04 3.20 3.08 2juaA19 HIS 86 HD2 0.01 0.03 -0.18 -0.04 6.97 6.79 2juaA19 HIS 86 HE1 0.02 0.02 -0.02 -0.04 7.75 7.73 2juaA19 GLU 87 H -0.06 0.30 -0.73 -0.55 8.60 7.56 2juaA19 GLU 87 HA -0.41 0.00 0.33 -0.75 4.29 3.46 2juaA19 GLU 87 HB2 -0.07 0.29 0.02 -0.04 2.09 2.28 2juaA19 GLU 87 HB3 -0.09 -0.02 -0.05 -0.04 1.99 1.79 2juaA19 GLU 87 HG2 -0.08 0.01 0.06 -0.04 2.34 2.29 2juaA19 GLU 87 HG3 -0.11 -0.08 0.07 -0.04 2.34 2.18 2juaA19 ASN 88 H -0.04 0.60 -0.71 -0.55 8.53 7.83 2juaA19 ASN 88 HA -0.02 0.08 0.52 -0.75 4.76 4.59 2juaA19 ASN 88 HB2 0.05 0.08 0.29 -0.04 2.88 3.26 2juaA19 ASN 88 HB3 0.05 -0.05 0.09 -0.04 2.79 2.83 2juaA19 ASN 88 HD21 0.03 -0.08 0.13 -0.04 7.03 7.07 2juaA19 ASN 88 HD22 -0.01 0.01 0.07 -0.04 7.74 7.78 2juaA19 ILE 89 H 0.08 0.30 0.06 -0.55 8.25 8.14 2juaA19 ILE 89 HA 0.17 -0.06 0.36 -0.75 4.18 3.89 2juaA19 ILE 89 HB 0.16 0.13 0.14 -0.04 1.89 2.28 2juaA19 ILE 89 HG12 0.22 -0.00 0.08 -0.04 1.49 1.74 2juaA19 ILE 89 HG13 0.18 0.07 0.04 -0.04 1.21 1.46 2juaA19 ILE 89 HG23 0.29 -0.01 -0.09 -0.04 0.93 1.07 2juaA19 ILE 89 HD13 0.27 -0.02 -0.00 -0.04 0.88 1.09 2juaA19 LYS 90 H -0.01 0.31 -0.39 -0.55 8.42 7.77 2juaA19 LYS 90 HA 0.05 -0.04 0.30 -0.75 4.32 3.88 2juaA19 LYS 90 HB2 -0.08 -0.00 0.06 -0.04 1.87 1.81 2juaA19 LYS 90 HB3 -0.09 0.18 0.04 -0.04 1.79 1.88 2juaA19 LYS 90 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.27 2juaA19 LYS 90 HG3 -0.01 -0.03 -0.00 -0.04 1.46 1.38 2juaA19 LYS 90 HD2 -0.06 0.05 -0.08 -0.04 1.69 1.57 2juaA19 LYS 90 HD3 -0.04 -0.02 -0.05 -0.04 1.68 1.52 2juaA19 LYS 90 HE2 -0.08 -0.02 -0.01 -0.04 2.99 2.84 2juaA19 LYS 90 HE3 -0.07 0.03 0.01 -0.04 2.99 2.92 2juaA19 GLU 91 H -0.04 0.44 -0.17 -0.55 8.60 8.28 2juaA19 GLU 91 HA -0.15 0.06 0.59 -0.75 4.29 4.04 2juaA19 GLU 91 HB2 -0.09 0.00 0.10 -0.04 2.09 2.06 2juaA19 GLU 91 HB3 -0.05 0.04 0.16 -0.04 1.99 2.10 2juaA19 GLU 91 HG2 -0.34 -0.04 -0.06 -0.04 2.34 1.86 2juaA19 GLU 91 HG3 -0.18 -0.02 0.00 -0.04 2.34 2.10 2juaA19 ILE 92 H 0.01 0.98 0.02 -0.55 8.25 8.71 2juaA19 ILE 92 HA 0.12 0.04 0.37 -0.75 4.18 3.96 2juaA19 ILE 92 HB 0.09 -0.02 -0.35 -0.04 1.89 1.57 2juaA19 ILE 92 HG12 0.08 0.01 -0.06 -0.04 1.49 1.48 2juaA19 ILE 92 HG13 0.08 0.04 -0.11 -0.04 1.21 1.17 2juaA19 ILE 92 HG23 0.17 -0.04 -0.21 -0.04 0.93 0.82 2juaA19 ILE 92 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.77 2juaA19 PHE 93 H 0.05 0.63 0.15 -0.55 8.34 8.62 2juaA19 PHE 93 HA -0.99 -0.06 0.35 -0.75 4.62 3.17 2juaA19 PHE 93 HB2 -0.91 -0.10 0.04 -0.04 3.15 2.14 2juaA19 PHE 93 HB3 -0.30 0.25 -0.03 -0.04 3.06 2.94 2juaA19 PHE 93 HD2 -0.83 -0.01 -0.07 -0.04 7.28 6.32 2juaA19 PHE 93 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.16 2juaA19 PHE 93 HZ -0.01 0.02 -0.02 -0.04 7.32 7.26 2juaA19 HIS 94 H -0.21 0.48 -0.37 -0.55 8.41 7.77 2juaA19 HIS 94 HA -0.76 -0.06 0.37 -0.75 4.63 3.43 2juaA19 HIS 94 HB2 -0.39 0.09 0.15 -0.04 3.26 3.08 2juaA19 HIS 94 HB3 -0.33 0.11 0.05 -0.04 3.20 2.99 2juaA19 HIS 94 HD2 -0.21 0.03 0.00 -0.04 6.97 6.74 2juaA19 HIS 94 HE1 -0.23 -0.00 -0.02 -0.04 7.75 7.44 2juaA19 HIS 95 H -0.10 0.39 -0.94 -0.55 8.41 7.22 2juaA19 HIS 95 HA -0.21 0.07 0.54 -0.75 4.63 4.28 2juaA19 HIS 95 HB2 -0.09 0.23 0.29 -0.04 3.26 3.65 2juaA19 HIS 95 HB3 -0.09 -0.14 -0.02 -0.04 3.20 2.90 2juaA19 HIS 95 HD2 -0.06 -0.04 -0.11 -0.04 6.97 6.71 2juaA19 HIS 95 HE1 -0.11 -0.02 -0.02 -0.04 7.75 7.56 2juaA19 LEU 96 H -0.08 0.50 -0.16 -0.55 8.37 8.08 2juaA19 LEU 96 HA -0.12 0.05 0.54 -0.75 4.35 4.06 2juaA19 LEU 96 HB2 0.03 0.15 0.15 -0.04 1.64 1.92 2juaA19 LEU 96 HB3 0.04 -0.01 0.02 -0.04 1.64 1.65 2juaA19 LEU 96 HG -0.07 -0.02 -0.02 -0.04 1.64 1.49 2juaA19 LEU 96 HD13 0.19 -0.00 -0.09 -0.04 0.93 0.98 2juaA19 LEU 96 HD23 -0.41 -0.01 -0.08 -0.04 0.89 0.34 2juaA19 GLU 97 H -0.12 0.37 -0.03 -0.55 8.60 8.27 2juaA19 GLU 97 HA 0.04 -0.02 0.27 -0.75 4.29 3.82 2juaA19 GLU 97 HB2 -0.05 -0.03 0.07 -0.04 2.09 2.04 2juaA19 GLU 97 HB3 -0.07 0.12 0.03 -0.04 1.99 2.03 2juaA19 GLU 97 HG2 0.03 0.06 -0.13 -0.04 2.34 2.26 2juaA19 GLU 97 HG3 0.07 -0.06 0.14 -0.04 2.34 2.45 2juaA19 GLU 98 H -0.06 -0.02 -1.98 -0.55 8.60 6.00 2juaA19 GLU 98 HA -0.01 0.08 0.63 -0.75 4.29 4.23 2juaA19 GLU 98 HB2 -0.09 0.13 0.05 -0.04 2.09 2.15 2juaA19 GLU 98 HB3 -0.01 0.09 0.06 -0.04 1.99 2.09 2juaA19 GLU 98 HG2 -0.03 -0.05 -0.02 -0.04 2.34 2.21 2juaA19 GLU 98 HG3 -0.12 -0.02 0.04 -0.04 2.34 2.20 2juaA19 LEU 99 H -0.09 0.47 0.18 -0.55 8.37 8.39 2juaA19 LEU 99 HA -0.07 0.05 0.40 -0.75 4.35 3.97 2juaA19 LEU 99 HB2 -0.34 0.08 0.18 -0.04 1.64 1.52 2juaA19 LEU 99 HB3 -0.25 -0.04 0.04 -0.04 1.64 1.34 2juaA19 LEU 99 HG -0.14 0.06 0.06 -0.04 1.64 1.58 2juaA19 LEU 99 HD13 -0.23 -0.00 -0.02 -0.04 0.93 0.64 2juaA19 LEU 99 HD23 -0.17 -0.02 0.04 -0.04 0.89 0.69 2juaA19 VAL 100 H 0.03 0.11 -0.93 -0.55 8.24 6.90 2juaA19 VAL 100 HA 0.16 0.18 0.80 -0.75 4.13 4.51 2juaA19 VAL 100 HB 0.20 -0.09 0.04 -0.04 2.12 2.23 2juaA19 VAL 100 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.91 2juaA19 VAL 100 HG23 0.11 0.05 -0.11 -0.04 0.95 0.97 2juaA19 HIS 101 H 0.13 0.30 -0.05 -0.55 8.41 8.25 2juaA19 HIS 101 HA 0.01 -0.02 0.38 -0.75 4.63 4.25 2juaA19 HIS 101 HB2 -0.01 0.22 0.28 -0.04 3.26 3.71 2juaA19 HIS 101 HB3 -0.02 0.02 0.11 -0.04 3.20 3.26 2juaA19 HIS 101 HD2 -0.02 0.00 -0.08 -0.04 6.97 6.82 2juaA19 HIS 101 HE1 0.00 -0.03 0.03 -0.04 7.75 7.71 2juaA19 ARG 102 H 0.06 0.22 -0.70 -0.55 8.46 7.49 2juaA19 ARG 102 HA -0.01 0.03 0.18 -0.75 4.34 3.78 2juaA19 ARG 102 HB2 -0.00 0.08 -0.05 -0.04 1.90 1.89 2juaA19 ARG 102 HB3 -0.01 -0.04 0.03 -0.04 1.80 1.74 2juaA19 ARG 102 HG2 0.03 -0.04 -0.05 -0.04 1.67 1.58 2juaA19 ARG 102 HG3 0.00 0.13 -0.01 -0.04 1.67 1.75 2juaA19 ARG 102 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2juaA19 ARG 102 HD3 -0.03 -0.03 -0.00 -0.04 3.22 3.13