============================================================================= 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 -1.093 -16.670 -8.537 -99.200 -91.000 HIS 18 0.900 1.596 10.499 -9.573 -99.200 -91.000 HIS 22 0.900 0.272 16.109 -5.833 -99.200 -91.000 TRP 23 1.040 2.372 13.173 3.735 -99.200 -91.000 TRP6 23 1.020 2.071 10.803 3.691 -99.200 -91.000 HIS 35 0.900 9.748 0.695 8.488 -99.200 -91.000 HIS 36 0.900 4.171 2.289 9.330 -99.200 -91.000 HIS 45 0.900 9.144 -8.529 -6.215 -99.200 -91.000 PHE 47 1.000 0.051 -14.040 -2.624 -99.200 -91.000 PHE 64 1.000 -1.564 -2.603 1.486 -99.200 -91.000 HIS 83 0.900 -10.986 12.757 -2.457 -99.200 -91.000 HIS 86 0.900 -7.668 7.838 1.018 -99.200 -91.000 PHE 93 1.000 -4.938 -3.622 3.208 -99.200 -91.000 HIS 94 0.900 -10.481 -4.970 1.766 -99.200 -91.000 HIS 95 0.900 -7.650 -5.486 -7.113 -99.200 -91.000 HIS 101 0.900 -9.373 -12.803 1.250 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juaA1 MET 1 HA -0.40 -0.09 0.24 -0.75 4.52 3.52 2juaA1 MET 1 HB2 -0.09 0.20 0.09 -0.04 2.15 2.31 2juaA1 MET 1 HB3 -0.05 -0.02 0.12 -0.04 2.03 2.03 2juaA1 MET 1 HG2 -0.10 -0.17 -0.25 -0.04 2.63 2.07 2juaA1 MET 1 HG3 -0.05 -0.01 -0.08 -0.04 2.56 2.38 2juaA1 MET 1 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.99 2juaA1 TYR 2 H -1.41 0.13 0.12 -0.55 8.29 6.59 2juaA1 TYR 2 HA 0.04 0.13 0.45 -0.75 4.56 4.43 2juaA1 TYR 2 HB2 0.05 -0.31 0.17 -0.04 3.06 2.93 2juaA1 TYR 2 HB3 0.04 0.09 0.15 -0.04 2.98 3.22 2juaA1 TYR 2 HD2 0.07 -0.08 0.10 -0.04 7.15 7.20 2juaA1 TYR 2 HE2 0.18 0.05 0.08 -0.04 6.85 7.12 2juaA1 GLY 3 H 0.10 0.02 0.03 -0.55 8.43 8.04 2juaA1 GLY 3 HA2 0.03 0.02 0.28 -0.51 4.01 3.83 2juaA1 GLY 3 HA3 0.06 0.34 0.80 -0.51 4.01 4.71 2juaA1 LYS 4 H 0.19 0.21 -0.04 -0.55 8.42 8.22 2juaA1 LYS 4 HA 0.05 0.10 0.30 -0.75 4.32 4.02 2juaA1 LYS 4 HB2 0.14 -0.00 0.03 -0.04 1.87 2.00 2juaA1 LYS 4 HB3 0.06 0.07 0.06 -0.04 1.79 1.93 2juaA1 LYS 4 HG2 0.10 0.02 0.06 -0.04 1.46 1.60 2juaA1 LYS 4 HG3 0.18 -0.01 0.09 -0.04 1.46 1.68 2juaA1 LYS 4 HD2 0.03 0.03 0.01 -0.04 1.69 1.73 2juaA1 LYS 4 HD3 0.04 0.02 0.02 -0.04 1.68 1.71 2juaA1 LYS 4 HE2 0.02 -0.02 0.03 -0.04 2.99 2.98 2juaA1 LYS 4 HE3 -0.05 0.05 0.02 -0.04 2.99 2.96 2juaA1 LEU 5 H 0.11 -0.00 -0.63 -0.55 8.37 7.30 2juaA1 LEU 5 HA -0.01 0.03 0.33 -0.75 4.35 3.94 2juaA1 LEU 5 HB2 0.05 0.02 0.05 -0.04 1.64 1.71 2juaA1 LEU 5 HB3 0.03 0.01 -0.08 -0.04 1.64 1.57 2juaA1 LEU 5 HG 0.23 0.04 -0.11 -0.04 1.64 1.75 2juaA1 LEU 5 HD13 -0.18 -0.00 -0.05 -0.04 0.93 0.65 2juaA1 LEU 5 HD23 0.13 0.01 -0.07 -0.04 0.89 0.92 2juaA1 ASN 6 H -0.00 0.41 -0.05 -0.55 8.53 8.34 2juaA1 ASN 6 HA -0.12 -0.07 0.36 -0.75 4.76 4.18 2juaA1 ASN 6 HB2 -0.02 0.04 -0.06 -0.04 2.88 2.79 2juaA1 ASN 6 HB3 -0.06 -0.00 0.11 -0.04 2.79 2.79 2juaA1 ASN 6 HD21 0.01 -0.05 -0.07 -0.04 7.03 6.88 2juaA1 ASN 6 HD22 0.03 -0.13 0.08 -0.04 7.74 7.67 2juaA1 ASP 7 H -0.01 0.43 -0.57 -0.55 8.40 7.70 2juaA1 ASP 7 HA -0.03 -0.02 0.42 -0.75 4.63 4.25 2juaA1 ASP 7 HB2 -0.00 -0.06 0.17 -0.04 2.71 2.77 2juaA1 ASP 7 HB3 -0.03 -0.00 0.06 -0.04 2.70 2.69 2juaA1 LEU 8 H -0.02 0.42 0.09 -0.55 8.37 8.31 2juaA1 LEU 8 HA -0.01 0.05 0.45 -0.75 4.35 4.08 2juaA1 LEU 8 HB2 -0.01 -0.02 0.18 -0.04 1.64 1.75 2juaA1 LEU 8 HB3 0.03 -0.07 -0.08 -0.04 1.64 1.49 2juaA1 LEU 8 HG 0.03 -0.06 -0.13 -0.04 1.64 1.44 2juaA1 LEU 8 HD13 0.08 0.03 0.00 -0.04 0.93 1.00 2juaA1 LEU 8 HD23 0.01 0.02 -0.16 -0.04 0.89 0.72 2juaA1 LEU 9 H -0.03 0.85 -0.03 -0.55 8.37 8.61 2juaA1 LEU 9 HA -0.03 -0.02 0.38 -0.75 4.35 3.93 2juaA1 LEU 9 HB2 -0.10 -0.06 -0.10 -0.04 1.64 1.34 2juaA1 LEU 9 HB3 -0.14 -0.02 0.10 -0.04 1.64 1.54 2juaA1 LEU 9 HG -0.07 -0.01 0.07 -0.04 1.64 1.58 2juaA1 LEU 9 HD13 -0.38 -0.02 0.00 -0.04 0.93 0.50 2juaA1 LEU 9 HD23 -0.10 -0.02 -0.24 -0.04 0.89 0.49 2juaA1 GLU 10 H -0.06 0.67 0.10 -0.55 8.60 8.77 2juaA1 GLU 10 HA -0.04 -0.03 0.38 -0.75 4.29 3.85 2juaA1 GLU 10 HB2 -0.03 0.14 0.15 -0.04 2.09 2.31 2juaA1 GLU 10 HB3 -0.03 -0.05 0.01 -0.04 1.99 1.89 2juaA1 GLU 10 HG2 -0.06 -0.06 0.06 -0.04 2.34 2.24 2juaA1 GLU 10 HG3 -0.07 0.05 0.17 -0.04 2.34 2.45 2juaA1 ASP 11 H -0.02 0.48 -0.36 -0.55 8.40 7.96 2juaA1 ASP 11 HA 0.00 -0.03 0.43 -0.75 4.63 4.28 2juaA1 ASP 11 HB2 -0.02 0.13 0.20 -0.04 2.71 2.98 2juaA1 ASP 11 HB3 -0.02 -0.13 0.08 -0.04 2.70 2.60 2juaA1 LEU 12 H 0.01 0.46 -0.48 -0.55 8.37 7.81 2juaA1 LEU 12 HA 0.08 -0.01 0.57 -0.75 4.35 4.24 2juaA1 LEU 12 HB2 0.12 0.01 0.06 -0.04 1.64 1.78 2juaA1 LEU 12 HB3 0.01 0.10 0.27 -0.04 1.64 1.98 2juaA1 LEU 12 HG -0.04 -0.01 -0.36 -0.04 1.64 1.18 2juaA1 LEU 12 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 2juaA1 LEU 12 HD23 -0.22 -0.03 -0.07 -0.04 0.89 0.52 2juaA1 GLN 13 H -0.01 0.76 0.14 -0.55 8.47 8.82 2juaA1 GLN 13 HA 0.00 -0.02 0.37 -0.75 4.36 3.96 2juaA1 GLN 13 HB2 -0.01 -0.03 0.08 -0.04 2.15 2.15 2juaA1 GLN 13 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 2juaA1 GLN 13 HG2 -0.01 0.20 0.03 -0.04 2.40 2.58 2juaA1 GLN 13 HG3 -0.01 -0.05 -0.34 -0.04 2.39 1.94 2juaA1 GLN 13 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.87 2juaA1 GLN 13 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 2juaA1 GLU 14 H 0.01 0.42 -0.58 -0.55 8.60 7.90 2juaA1 GLU 14 HA 0.00 0.04 0.47 -0.75 4.29 4.05 2juaA1 GLU 14 HB2 0.03 0.10 0.17 -0.04 2.09 2.34 2juaA1 GLU 14 HB3 0.02 -0.04 0.02 -0.04 1.99 1.95 2juaA1 GLU 14 HG2 -0.01 -0.07 0.03 -0.04 2.34 2.25 2juaA1 GLU 14 HG3 -0.00 0.07 -0.05 -0.04 2.34 2.31 2juaA1 VAL 15 H 0.06 0.48 -0.00 -0.55 8.24 8.22 2juaA1 VAL 15 HA 0.13 0.00 0.32 -0.75 4.13 3.82 2juaA1 VAL 15 HB 0.07 -0.01 0.15 -0.04 2.12 2.29 2juaA1 VAL 15 HG13 0.07 -0.00 0.24 -0.04 0.97 1.23 2juaA1 VAL 15 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 2juaA1 LEU 16 H 0.07 0.33 -0.86 -0.55 8.37 7.36 2juaA1 LEU 16 HA 0.15 -0.02 0.43 -0.75 4.35 4.15 2juaA1 LEU 16 HB2 0.06 -0.05 0.03 -0.04 1.64 1.65 2juaA1 LEU 16 HB3 0.04 0.22 0.12 -0.04 1.64 1.99 2juaA1 LEU 16 HG 0.06 0.01 -0.14 -0.04 1.64 1.53 2juaA1 LEU 16 HD13 0.10 -0.02 0.01 -0.04 0.93 0.98 2juaA1 LEU 16 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 2juaA1 LYS 17 H 0.06 0.55 0.00 -0.55 8.42 8.48 2juaA1 LYS 17 HA 0.05 0.03 0.63 -0.75 4.32 4.28 2juaA1 LYS 17 HB2 -0.00 0.04 0.17 -0.04 1.87 2.04 2juaA1 LYS 17 HB3 -0.02 0.02 0.25 -0.04 1.79 1.99 2juaA1 LYS 17 HG2 -0.08 -0.01 -0.13 -0.04 1.46 1.19 2juaA1 LYS 17 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.44 2juaA1 LYS 17 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 2juaA1 LYS 17 HD3 -0.02 0.00 0.02 -0.04 1.68 1.65 2juaA1 LYS 17 HE2 -0.06 0.01 0.00 -0.04 2.99 2.90 2juaA1 LYS 17 HE3 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2juaA1 HIS 18 H 0.14 0.74 0.01 -0.55 8.41 8.76 2juaA1 HIS 18 HA 0.10 0.06 0.40 -0.75 4.63 4.44 2juaA1 HIS 18 HB2 0.06 0.02 -0.03 -0.04 3.26 3.28 2juaA1 HIS 18 HB3 0.08 -0.01 -0.02 -0.04 3.20 3.21 2juaA1 HIS 18 HD2 0.04 -0.00 -0.04 -0.04 6.97 6.92 2juaA1 HIS 18 HE1 0.08 0.01 -0.02 -0.04 7.75 7.77 2juaA1 VAL 19 H 0.19 0.12 -1.19 -0.55 8.24 6.81 2juaA1 VAL 19 HA 0.21 0.11 0.75 -0.75 4.13 4.45 2juaA1 VAL 19 HB 0.22 0.16 0.20 -0.04 2.12 2.66 2juaA1 VAL 19 HG13 0.43 -0.03 -0.18 -0.04 0.97 1.14 2juaA1 VAL 19 HG23 0.11 -0.05 -0.10 -0.04 0.95 0.87 2juaA1 ASN 20 H 0.19 0.50 0.06 -0.55 8.53 8.73 2juaA1 ASN 20 HA 0.24 -0.03 0.41 -0.75 4.76 4.62 2juaA1 ASN 20 HB2 0.07 0.08 0.16 -0.04 2.88 3.16 2juaA1 ASN 20 HB3 0.03 -0.04 0.13 -0.04 2.79 2.87 2juaA1 ASN 20 HD21 0.01 -0.06 0.07 -0.04 7.03 7.02 2juaA1 ASN 20 HD22 0.01 -0.04 0.07 -0.04 7.74 7.74 2juaA1 GLN 21 H 0.16 0.13 -0.75 -0.55 8.47 7.46 2juaA1 GLN 21 HA 0.02 0.13 0.68 -0.75 4.36 4.44 2juaA1 GLN 21 HB2 0.09 0.09 0.01 -0.04 2.15 2.30 2juaA1 GLN 21 HB3 -0.08 0.01 -0.11 -0.04 2.02 1.81 2juaA1 GLN 21 HG2 -0.05 -0.00 0.09 -0.04 2.40 2.40 2juaA1 GLN 21 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 2juaA1 GLN 21 HE21 -0.08 -0.00 0.00 -0.04 6.97 6.85 2juaA1 GLN 21 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.64 2juaA1 HIS 22 H 0.21 0.24 -0.40 -0.55 8.41 7.91 2juaA1 HIS 22 HA 0.07 0.20 0.82 -0.75 4.63 4.97 2juaA1 HIS 22 HB2 0.05 0.18 0.12 -0.04 3.26 3.58 2juaA1 HIS 22 HB3 0.01 -0.21 0.23 -0.04 3.20 3.18 2juaA1 HIS 22 HD2 -0.00 0.10 -0.04 -0.04 6.97 6.97 2juaA1 HIS 22 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 2juaA1 TRP 23 H 0.29 0.18 -0.38 -0.55 7.97 7.51 2juaA1 TRP 23 HA 0.06 0.05 0.61 -0.75 4.62 4.59 2juaA1 TRP 23 HB2 0.04 0.12 0.04 -0.04 3.23 3.38 2juaA1 TRP 23 HB3 0.02 -0.03 -0.02 -0.04 3.23 3.16 2juaA1 TRP 23 HD1 0.02 -0.15 -0.59 -0.04 7.22 6.46 2juaA1 TRP 23 HE1 0.01 0.05 -0.22 -0.04 10.20 10.00 2juaA1 TRP 23 HE3 0.05 0.09 -0.21 -0.04 7.59 7.47 2juaA1 TRP 23 HZ2 0.02 0.03 -0.16 -0.04 7.44 7.29 2juaA1 TRP 23 HZ3 0.05 0.01 -0.10 -0.04 7.13 7.04 2juaA1 TRP 23 HH2 0.04 -0.03 -0.11 -0.04 7.19 7.05 2juaA1 GLN 24 H -0.44 0.26 0.12 -0.55 8.47 7.87 2juaA1 GLN 24 HA 0.18 0.02 0.60 -0.75 4.36 4.41 2juaA1 GLN 24 HB2 0.02 0.07 -0.51 -0.04 2.15 1.69 2juaA1 GLN 24 HB3 -0.02 0.06 -0.23 -0.04 2.02 1.79 2juaA1 GLN 24 HG2 0.05 -0.11 0.08 -0.04 2.40 2.38 2juaA1 GLN 24 HG3 0.08 0.15 0.02 -0.04 2.39 2.59 2juaA1 GLN 24 HE21 0.06 0.13 -0.13 -0.04 6.97 6.99 2juaA1 GLN 24 HE22 0.03 -0.05 0.02 -0.04 7.69 7.66 2juaA1 GLY 25 H 0.11 0.07 0.15 -0.55 8.43 8.21 2juaA1 GLY 25 HA2 0.06 0.03 0.38 -0.51 4.01 3.97 2juaA1 GLY 25 HA3 0.04 0.33 0.82 -0.51 4.01 4.69 2juaA1 GLY 26 H 0.21 -0.04 -0.06 -0.55 8.43 8.00 2juaA1 GLY 26 HA2 0.10 0.06 0.34 -0.51 4.01 4.01 2juaA1 GLY 26 HA3 0.21 0.25 0.72 -0.51 4.01 4.69 2juaA1 GLN 27 H 0.08 0.22 0.14 -0.55 8.47 8.37 2juaA1 GLN 27 HA -0.04 0.11 0.33 -0.75 4.36 4.00 2juaA1 GLN 27 HB2 0.05 0.01 0.14 -0.04 2.15 2.31 2juaA1 GLN 27 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2juaA1 GLN 27 HG2 -0.04 0.02 0.06 -0.04 2.40 2.39 2juaA1 GLN 27 HG3 -0.05 0.01 0.16 -0.04 2.39 2.47 2juaA1 GLN 27 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 2juaA1 GLN 27 HE22 -0.01 0.02 0.05 -0.04 7.69 7.71 2juaA1 LYS 28 H -0.03 -0.10 -1.16 -0.55 8.42 6.58 2juaA1 LYS 28 HA -0.11 0.18 0.63 -0.75 4.32 4.27 2juaA1 LYS 28 HB2 -0.06 0.03 -0.01 -0.04 1.87 1.80 2juaA1 LYS 28 HB3 -0.04 0.05 0.02 -0.04 1.79 1.78 2juaA1 LYS 28 HG2 0.00 -0.14 -0.04 -0.04 1.46 1.24 2juaA1 LYS 28 HG3 0.00 0.03 -0.01 -0.04 1.46 1.44 2juaA1 LYS 28 HD2 -0.00 0.04 -0.03 -0.04 1.69 1.66 2juaA1 LYS 28 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.65 2juaA1 LYS 28 HE2 0.02 0.06 0.01 -0.04 2.99 3.03 2juaA1 LYS 28 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 2juaA1 ASN 29 H -0.14 0.57 0.01 -0.55 8.53 8.42 2juaA1 ASN 29 HA -0.19 0.07 0.54 -0.75 4.76 4.42 2juaA1 ASN 29 HB2 0.07 0.07 0.04 -0.04 2.88 3.02 2juaA1 ASN 29 HB3 0.13 -0.01 -0.01 -0.04 2.79 2.86 2juaA1 ASN 29 HD21 0.25 0.01 -0.03 -0.04 7.03 7.22 2juaA1 ASN 29 HD22 0.14 0.05 0.01 -0.04 7.74 7.90 2juaA1 MET 30 H -1.18 0.25 -0.15 -0.55 8.47 6.84 2juaA1 MET 30 HA -1.66 0.02 0.26 -0.75 4.52 2.38 2juaA1 MET 30 HB2 -0.85 -0.00 0.07 -0.04 2.15 1.33 2juaA1 MET 30 HB3 -0.47 0.11 -0.02 -0.04 2.03 1.61 2juaA1 MET 30 HG2 -0.22 0.01 -0.15 -0.04 2.63 2.22 2juaA1 MET 30 HG3 -0.27 -0.05 0.13 -0.04 2.56 2.32 2juaA1 MET 30 HE3 -0.04 -0.01 0.03 -0.04 2.10 2.04 2juaA1 ASN 31 H -0.37 0.09 -1.10 -0.55 8.53 6.60 2juaA1 ASN 31 HA -0.17 0.13 0.71 -0.75 4.76 4.67 2juaA1 ASN 31 HB2 -0.15 0.01 0.17 -0.04 2.88 2.87 2juaA1 ASN 31 HB3 -0.11 0.00 0.03 -0.04 2.79 2.68 2juaA1 ASN 31 HD21 -0.10 0.02 0.01 -0.04 7.03 6.93 2juaA1 ASN 31 HD22 -0.09 -0.01 0.03 -0.04 7.74 7.63 2juaA1 LYS 32 H -0.19 0.32 0.18 -0.55 8.42 8.17 2juaA1 LYS 32 HA -0.16 0.02 0.37 -0.75 4.32 3.79 2juaA1 LYS 32 HB2 -0.18 -0.00 0.20 -0.04 1.87 1.85 2juaA1 LYS 32 HB3 -0.23 0.00 0.03 -0.04 1.79 1.55 2juaA1 LYS 32 HG2 -0.13 0.00 0.08 -0.04 1.46 1.36 2juaA1 LYS 32 HG3 -0.12 -0.00 0.15 -0.04 1.46 1.44 2juaA1 LYS 32 HD2 -0.08 -0.00 0.02 -0.04 1.69 1.59 2juaA1 LYS 32 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.51 2juaA1 LYS 32 HE2 -0.05 -0.00 -0.01 -0.04 2.99 2.88 2juaA1 LYS 32 HE3 -0.10 -0.00 0.01 -0.04 2.99 2.85 2juaA1 VAL 33 H -0.28 0.76 -0.47 -0.55 8.24 7.70 2juaA1 VAL 33 HA -0.16 0.04 0.51 -0.75 4.13 3.77 2juaA1 VAL 33 HB 0.16 -0.07 -0.01 -0.04 2.12 2.15 2juaA1 VAL 33 HG13 -0.05 -0.05 -0.15 -0.04 0.97 0.68 2juaA1 VAL 33 HG23 -0.51 -0.03 -0.22 -0.04 0.95 0.15 2juaA1 ASP 34 H -0.16 0.39 -0.18 -0.55 8.40 7.89 2juaA1 ASP 34 HA -0.02 -0.06 0.41 -0.75 4.63 4.21 2juaA1 ASP 34 HB2 -0.09 0.14 0.29 -0.04 2.71 3.02 2juaA1 ASP 34 HB3 -0.07 0.12 0.24 -0.04 2.70 2.96 2juaA1 HIS 35 H 0.02 0.40 -0.60 -0.55 8.41 7.69 2juaA1 HIS 35 HA -0.02 0.04 0.53 -0.75 4.63 4.44 2juaA1 HIS 35 HB2 -0.04 -0.02 0.02 -0.04 3.26 3.17 2juaA1 HIS 35 HB3 -0.07 0.19 0.07 -0.04 3.20 3.35 2juaA1 HIS 35 HD2 -0.01 -0.00 -0.01 -0.04 6.97 6.90 2juaA1 HIS 35 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.71 2juaA1 HIS 36 H 0.13 0.33 -0.15 -0.55 8.41 8.18 2juaA1 HIS 36 HA 0.15 0.04 0.45 -0.75 4.63 4.52 2juaA1 HIS 36 HB2 0.05 0.10 0.29 -0.04 3.26 3.67 2juaA1 HIS 36 HB3 0.02 -0.00 0.01 -0.04 3.20 3.18 2juaA1 HIS 36 HD2 0.05 0.00 -0.12 -0.04 6.97 6.86 2juaA1 HIS 36 HE1 -0.03 -0.02 -0.02 -0.04 7.75 7.64 2juaA1 LEU 37 H 0.07 0.50 -0.08 -0.55 8.37 8.31 2juaA1 LEU 37 HA -0.17 0.05 0.54 -0.75 4.35 4.02 2juaA1 LEU 37 HB2 -0.00 0.11 0.12 -0.04 1.64 1.83 2juaA1 LEU 37 HB3 -0.07 -0.03 -0.05 -0.04 1.64 1.45 2juaA1 LEU 37 HG -0.06 0.01 -0.04 -0.04 1.64 1.51 2juaA1 LEU 37 HD13 0.08 0.01 -0.04 -0.04 0.93 0.95 2juaA1 LEU 37 HD23 -0.19 -0.01 -0.04 -0.04 0.89 0.60 2juaA1 GLN 38 H -0.05 0.47 -0.02 -0.55 8.47 8.32 2juaA1 GLN 38 HA -0.07 -0.04 0.31 -0.75 4.36 3.81 2juaA1 GLN 38 HB2 -0.14 0.11 0.23 -0.04 2.15 2.32 2juaA1 GLN 38 HB3 -0.13 -0.03 -0.02 -0.04 2.02 1.80 2juaA1 GLN 38 HG2 -0.05 -0.08 0.08 -0.04 2.40 2.30 2juaA1 GLN 38 HG3 -0.04 0.09 0.19 -0.04 2.39 2.58 2juaA1 GLN 38 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.86 2juaA1 GLN 38 HE22 -0.04 -0.03 0.00 -0.04 7.69 7.58 2juaA1 ASN 39 H -0.16 0.36 -0.67 -0.55 8.53 7.50 2juaA1 ASN 39 HA -0.12 0.02 0.43 -0.75 4.76 4.34 2juaA1 ASN 39 HB2 -0.24 0.19 0.12 -0.04 2.88 2.91 2juaA1 ASN 39 HB3 -0.07 0.04 0.02 -0.04 2.79 2.73 2juaA1 ASN 39 HD21 0.09 0.03 0.01 -0.04 7.03 7.13 2juaA1 ASN 39 HD22 0.02 -0.03 0.01 -0.04 7.74 7.70 2juaA1 VAL 40 H -0.13 0.38 -0.15 -0.55 8.24 7.79 2juaA1 VAL 40 HA -0.12 0.01 0.60 -0.75 4.13 3.87 2juaA1 VAL 40 HB -0.37 -0.08 0.24 -0.04 2.12 1.86 2juaA1 VAL 40 HG13 -0.54 -0.03 -0.06 -0.04 0.97 0.29 2juaA1 VAL 40 HG23 -0.24 0.00 0.02 -0.04 0.95 0.69 2juaA1 ILE 41 H -0.16 0.46 0.02 -0.55 8.25 8.02 2juaA1 ILE 41 HA -0.08 -0.07 0.28 -0.75 4.18 3.56 2juaA1 ILE 41 HB -0.05 0.14 -0.07 -0.04 1.89 1.88 2juaA1 ILE 41 HG12 -0.12 -0.06 -0.04 -0.04 1.49 1.23 2juaA1 ILE 41 HG13 -0.09 0.02 -0.38 -0.04 1.21 0.72 2juaA1 ILE 41 HG23 -0.03 -0.01 -0.03 -0.04 0.93 0.82 2juaA1 ILE 41 HD13 -0.03 0.01 -0.06 -0.04 0.88 0.75 2juaA1 GLU 42 H -0.05 0.31 -1.03 -0.55 8.60 7.28 2juaA1 GLU 42 HA 0.06 -0.03 0.42 -0.75 4.29 3.99 2juaA1 GLU 42 HB2 -0.03 0.22 0.10 -0.04 2.09 2.34 2juaA1 GLU 42 HB3 -0.02 0.08 0.01 -0.04 1.99 2.03 2juaA1 GLU 42 HG2 -0.02 -0.00 0.01 -0.04 2.34 2.28 2juaA1 GLU 42 HG3 0.00 -0.07 0.04 -0.04 2.34 2.27 2juaA1 ASP 43 H -0.02 0.65 0.08 -0.55 8.40 8.56 2juaA1 ASP 43 HA 0.05 0.03 0.41 -0.75 4.63 4.36 2juaA1 ASP 43 HB2 0.01 0.09 0.23 -0.04 2.71 3.00 2juaA1 ASP 43 HB3 0.02 -0.07 0.18 -0.04 2.70 2.78 2juaA1 ILE 44 H 0.03 0.36 -0.19 -0.55 8.25 7.90 2juaA1 ILE 44 HA 0.14 -0.02 0.29 -0.75 4.18 3.84 2juaA1 ILE 44 HB 0.01 0.14 0.06 -0.04 1.89 2.06 2juaA1 ILE 44 HG12 0.07 -0.01 -0.09 -0.04 1.49 1.42 2juaA1 ILE 44 HG13 0.06 -0.04 -0.05 -0.04 1.21 1.14 2juaA1 ILE 44 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 2juaA1 ILE 44 HD13 -0.04 0.03 -0.21 -0.04 0.88 0.61 2juaA1 HIS 45 H 0.12 0.52 -0.22 -0.55 8.41 8.28 2juaA1 HIS 45 HA 0.03 -0.08 0.37 -0.75 4.63 4.20 2juaA1 HIS 45 HB2 0.00 0.16 0.17 -0.04 3.26 3.55 2juaA1 HIS 45 HB3 0.00 0.11 0.01 -0.04 3.20 3.28 2juaA1 HIS 45 HD2 -0.01 0.03 -0.00 -0.04 6.97 6.94 2juaA1 HIS 45 HE1 0.00 0.00 0.04 -0.04 7.75 7.75 2juaA1 ASP 46 H 0.13 0.45 -0.66 -0.55 8.40 7.77 2juaA1 ASP 46 HA 0.03 0.02 0.64 -0.75 4.63 4.57 2juaA1 ASP 46 HB2 0.05 0.06 0.14 -0.04 2.71 2.92 2juaA1 ASP 46 HB3 0.01 -0.10 0.18 -0.04 2.70 2.74 2juaA1 PHE 47 H 0.23 0.91 -0.31 -0.55 8.34 8.61 2juaA1 PHE 47 HA 0.02 -0.01 0.64 -0.75 4.62 4.50 2juaA1 PHE 47 HB2 0.04 -0.00 0.03 -0.04 3.15 3.18 2juaA1 PHE 47 HB3 0.04 0.08 0.11 -0.04 3.06 3.24 2juaA1 PHE 47 HD2 0.02 0.02 -0.29 -0.04 7.28 6.99 2juaA1 PHE 47 HE2 0.15 0.07 -0.18 -0.04 7.38 7.38 2juaA1 PHE 47 HZ 0.12 0.21 -0.16 -0.04 7.32 7.46 2juaA1 MET 48 H 0.17 0.34 -0.10 -0.55 8.47 8.33 2juaA1 MET 48 HA -0.04 0.02 0.49 -0.75 4.52 4.24 2juaA1 MET 48 HB2 -0.01 0.09 -0.02 -0.04 2.15 2.18 2juaA1 MET 48 HB3 0.06 -0.15 0.07 -0.04 2.03 1.98 2juaA1 MET 48 HG2 0.19 0.10 0.19 -0.04 2.63 3.07 2juaA1 MET 48 HG3 0.06 -0.08 0.11 -0.04 2.56 2.61 2juaA1 MET 48 HE3 0.02 0.02 -0.09 -0.04 2.10 2.01 2juaA1 GLN 49 H -0.00 0.15 -0.26 -0.55 8.47 7.82 2juaA1 GLN 49 HA -0.05 0.08 0.34 -0.75 4.36 3.98 2juaA1 GLN 49 HB2 -0.05 -0.02 0.12 -0.04 2.15 2.15 2juaA1 GLN 49 HB3 -0.05 0.03 0.04 -0.04 2.02 2.00 2juaA1 GLN 49 HG2 -0.04 0.01 0.07 -0.04 2.40 2.40 2juaA1 GLN 49 HG3 -0.01 0.00 0.16 -0.04 2.39 2.50 2juaA1 GLN 49 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.90 2juaA1 GLN 49 HE22 -0.07 -0.00 0.02 -0.04 7.69 7.60 2juaA1 GLY 50 H -0.13 0.17 -0.19 -0.55 8.43 7.74 2juaA1 GLY 50 HA2 -0.10 0.19 0.55 -0.51 4.01 4.14 2juaA1 GLY 50 HA3 -0.14 -0.05 0.23 -0.51 4.01 3.55 2juaA1 GLY 51 H -0.21 0.07 -1.09 -0.55 8.43 6.66 2juaA1 GLY 51 HA2 -0.32 -0.06 0.40 -0.51 4.01 3.53 2juaA1 GLY 51 HA3 -0.25 0.08 0.36 -0.51 4.01 3.68 2juaA1 GLY 52 H -0.69 -0.05 -0.69 -0.55 8.43 6.46 2juaA1 GLY 52 HA2 -0.37 -0.02 0.35 -0.51 4.01 3.45 2juaA1 GLY 52 HA3 -0.14 0.20 0.57 -0.51 4.01 4.13 2juaA1 SER 53 H -1.23 0.20 0.06 -0.55 8.46 6.94 2juaA1 SER 53 HA -0.13 0.29 0.80 -0.75 4.49 4.70 2juaA1 SER 53 HB2 0.00 -0.09 0.14 -0.04 3.95 3.96 2juaA1 SER 53 HB3 -0.07 0.07 0.19 -0.04 3.93 4.08 2juaA1 GLY 54 H -0.01 0.35 -0.62 -0.55 8.43 7.60 2juaA1 GLY 54 HA2 0.18 -0.03 0.28 -0.51 4.01 3.94 2juaA1 GLY 54 HA3 0.11 0.19 0.27 -0.51 4.01 4.07 2juaA1 GLY 55 H 0.02 -0.08 -1.25 -0.55 8.43 6.57 2juaA1 GLY 55 HA2 0.05 0.17 0.67 -0.51 4.01 4.38 2juaA1 GLY 55 HA3 0.02 0.05 0.23 -0.51 4.01 3.81 2juaA1 LYS 56 H 0.03 0.45 0.20 -0.55 8.42 8.55 2juaA1 LYS 56 HA 0.04 0.18 0.71 -0.75 4.32 4.49 2juaA1 LYS 56 HB2 0.04 -0.01 0.08 -0.04 1.87 1.94 2juaA1 LYS 56 HB3 0.03 0.02 0.11 -0.04 1.79 1.91 2juaA1 LYS 56 HG2 0.00 -0.13 0.00 -0.04 1.46 1.29 2juaA1 LYS 56 HG3 -0.01 0.04 0.06 -0.04 1.46 1.51 2juaA1 LYS 56 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2juaA1 LYS 56 HD3 0.01 0.03 -0.00 -0.04 1.68 1.68 2juaA1 LYS 56 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 2juaA1 LYS 56 HE3 0.00 0.01 -0.10 -0.04 2.99 2.87 2juaA1 LEU 57 H 0.12 0.55 -0.12 -0.55 8.37 8.37 2juaA1 LEU 57 HA 0.15 0.09 0.51 -0.75 4.35 4.34 2juaA1 LEU 57 HB2 0.32 0.00 -0.13 -0.04 1.64 1.79 2juaA1 LEU 57 HB3 0.18 0.03 -0.01 -0.04 1.64 1.79 2juaA1 LEU 57 HG 0.19 -0.01 -0.12 -0.04 1.64 1.66 2juaA1 LEU 57 HD13 0.05 0.00 -0.23 -0.04 0.93 0.71 2juaA1 LEU 57 HD23 0.21 -0.01 -0.28 -0.04 0.89 0.77 2juaA1 GLN 58 H 0.12 0.32 -0.11 -0.55 8.47 8.25 2juaA1 GLN 58 HA 0.12 -0.01 0.27 -0.75 4.36 3.98 2juaA1 GLN 58 HB2 0.08 0.16 0.08 -0.04 2.15 2.43 2juaA1 GLN 58 HB3 0.08 0.01 0.06 -0.04 2.02 2.12 2juaA1 GLN 58 HG2 0.10 0.09 0.09 -0.04 2.40 2.64 2juaA1 GLN 58 HG3 0.10 -0.02 0.07 -0.04 2.39 2.50 2juaA1 GLN 58 HE21 0.11 0.04 -0.01 -0.04 6.97 7.07 2juaA1 GLN 58 HE22 0.07 -0.06 -0.06 -0.04 7.69 7.60 2juaA1 GLU 59 H 0.08 -0.10 -1.98 -0.55 8.60 6.06 2juaA1 GLU 59 HA 0.05 0.10 0.54 -0.75 4.29 4.23 2juaA1 GLU 59 HB2 0.05 0.27 0.12 -0.04 2.09 2.48 2juaA1 GLU 59 HB3 0.03 -0.04 0.01 -0.04 1.99 1.95 2juaA1 GLU 59 HG2 0.05 0.16 -0.06 -0.04 2.34 2.44 2juaA1 GLU 59 HG3 0.03 -0.03 0.07 -0.04 2.34 2.37 2juaA1 MET 60 H 0.06 0.36 0.18 -0.55 8.47 8.52 2juaA1 MET 60 HA -0.01 0.06 0.46 -0.75 4.52 4.27 2juaA1 MET 60 HB2 -0.08 -0.07 0.10 -0.04 2.15 2.06 2juaA1 MET 60 HB3 -0.01 0.09 0.16 -0.04 2.03 2.23 2juaA1 MET 60 HG2 0.05 -0.05 0.07 -0.04 2.63 2.67 2juaA1 MET 60 HG3 0.10 0.26 0.24 -0.04 2.56 3.12 2juaA1 MET 60 HE3 0.22 -0.02 -0.09 -0.04 2.10 2.17 2juaA1 MET 61 H 0.12 0.47 -0.62 -0.55 8.47 7.88 2juaA1 MET 61 HA 0.30 -0.03 0.25 -0.75 4.52 4.29 2juaA1 MET 61 HB2 0.20 -0.04 -0.07 -0.04 2.15 2.20 2juaA1 MET 61 HB3 0.13 0.22 -0.01 -0.04 2.03 2.33 2juaA1 MET 61 HG2 0.31 -0.04 -0.24 -0.04 2.63 2.62 2juaA1 MET 61 HG3 0.33 -0.03 -0.04 -0.04 2.56 2.78 2juaA1 MET 61 HE3 0.09 -0.00 -0.07 -0.04 2.10 2.07 2juaA1 LYS 62 H 0.06 0.38 -0.32 -0.55 8.42 7.99 2juaA1 LYS 62 HA 0.05 0.03 0.36 -0.75 4.32 4.00 2juaA1 LYS 62 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2juaA1 LYS 62 HB3 0.01 -0.01 0.01 -0.04 1.79 1.75 2juaA1 LYS 62 HG2 0.05 -0.04 0.02 -0.04 1.46 1.46 2juaA1 LYS 62 HG3 0.05 0.14 0.11 -0.04 1.46 1.71 2juaA1 LYS 62 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 2juaA1 LYS 62 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 2juaA1 LYS 62 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2juaA1 LYS 62 HE3 0.03 -0.01 0.00 -0.04 2.99 2.98 2juaA1 GLU 63 H -0.04 0.19 -0.17 -0.55 8.60 8.04 2juaA1 GLU 63 HA -0.21 0.01 0.38 -0.75 4.29 3.71 2juaA1 GLU 63 HB2 -0.10 -0.01 0.15 -0.04 2.09 2.09 2juaA1 GLU 63 HB3 -0.13 0.04 0.11 -0.04 1.99 1.97 2juaA1 GLU 63 HG2 -0.12 0.26 0.13 -0.04 2.34 2.58 2juaA1 GLU 63 HG3 -0.32 -0.12 0.13 -0.04 2.34 1.99 2juaA1 PHE 64 H -0.06 0.87 -0.32 -0.55 8.34 8.28 2juaA1 PHE 64 HA -0.35 -0.03 0.43 -0.75 4.62 3.92 2juaA1 PHE 64 HB2 -0.49 0.07 0.00 -0.04 3.15 2.69 2juaA1 PHE 64 HB3 -1.96 0.06 0.09 -0.04 3.06 1.21 2juaA1 PHE 64 HD2 -0.28 -0.04 0.01 -0.04 7.28 6.92 2juaA1 PHE 64 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 2juaA1 PHE 64 HZ 0.06 0.01 -0.11 -0.04 7.32 7.24 2juaA1 GLN 65 H -0.17 0.84 0.09 -0.55 8.47 8.69 2juaA1 GLN 65 HA 0.01 -0.06 0.40 -0.75 4.36 3.96 2juaA1 GLN 65 HB2 0.19 0.06 0.11 -0.04 2.15 2.46 2juaA1 GLN 65 HB3 0.07 0.08 0.01 -0.04 2.02 2.13 2juaA1 GLN 65 HG2 0.10 0.02 0.01 -0.04 2.40 2.48 2juaA1 GLN 65 HG3 0.12 -0.09 0.12 -0.04 2.39 2.50 2juaA1 GLN 65 HE21 0.00 0.02 -0.03 -0.04 6.97 6.93 2juaA1 GLN 65 HE22 0.11 -0.02 -0.01 -0.04 7.69 7.72 2juaA1 GLN 66 H -0.04 0.29 -0.97 -0.55 8.47 7.20 2juaA1 GLN 66 HA 0.05 0.06 0.49 -0.75 4.36 4.20 2juaA1 GLN 66 HB2 -0.15 0.23 0.17 -0.04 2.15 2.36 2juaA1 GLN 66 HB3 -0.01 -0.08 0.02 -0.04 2.02 1.91 2juaA1 GLN 66 HG2 -0.02 0.04 -0.10 -0.04 2.40 2.28 2juaA1 GLN 66 HG3 -0.12 -0.09 -0.22 -0.04 2.39 1.92 2juaA1 GLN 66 HE21 0.02 -0.02 -0.04 -0.04 6.97 6.89 2juaA1 GLN 66 HE22 -0.03 -0.02 -0.09 -0.04 7.69 7.52 2juaA1 VAL 67 H 0.06 0.48 -0.15 -0.55 8.24 8.08 2juaA1 VAL 67 HA 0.21 0.07 0.65 -0.75 4.13 4.30 2juaA1 VAL 67 HB 0.15 0.01 0.10 -0.04 2.12 2.33 2juaA1 VAL 67 HG13 0.21 -0.03 0.02 -0.04 0.97 1.13 2juaA1 VAL 67 HG23 0.06 0.01 0.09 -0.04 0.95 1.08 2juaA1 LEU 68 H 0.10 0.51 0.07 -0.55 8.37 8.50 2juaA1 LEU 68 HA 0.12 -0.01 0.32 -0.75 4.35 4.03 2juaA1 LEU 68 HB2 0.09 0.00 0.04 -0.04 1.64 1.73 2juaA1 LEU 68 HB3 0.10 0.05 0.08 -0.04 1.64 1.83 2juaA1 LEU 68 HG 0.09 0.02 -0.08 -0.04 1.64 1.63 2juaA1 LEU 68 HD13 0.12 0.01 -0.36 -0.04 0.93 0.67 2juaA1 LEU 68 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2juaA1 ASP 69 H 0.10 0.36 -0.42 -0.55 8.40 7.89 2juaA1 ASP 69 HA 0.10 0.06 0.45 -0.75 4.63 4.48 2juaA1 ASP 69 HB2 0.08 0.08 0.08 -0.04 2.71 2.92 2juaA1 ASP 69 HB3 0.08 0.05 -0.06 -0.04 2.70 2.73 2juaA1 GLU 70 H 0.13 0.25 -0.74 -0.55 8.60 7.69 2juaA1 GLU 70 HA 0.11 0.11 0.63 -0.75 4.29 4.39 2juaA1 GLU 70 HB2 0.18 0.33 0.24 -0.04 2.09 2.80 2juaA1 GLU 70 HB3 0.22 -0.12 0.33 -0.04 1.99 2.39 2juaA1 GLU 70 HG2 0.38 -0.08 -0.14 -0.04 2.34 2.46 2juaA1 GLU 70 HG3 0.19 -0.00 0.00 -0.04 2.34 2.49 2juaA1 ILE 71 H 0.14 0.45 0.15 -0.55 8.25 8.44 2juaA1 ILE 71 HA -0.39 0.01 0.36 -0.75 4.18 3.40 2juaA1 ILE 71 HB 0.00 0.03 -0.06 -0.04 1.89 1.82 2juaA1 ILE 71 HG12 0.22 -0.06 0.10 -0.04 1.49 1.72 2juaA1 ILE 71 HG13 0.14 0.23 -0.03 -0.04 1.21 1.51 2juaA1 ILE 71 HG23 -0.66 -0.01 -0.00 -0.04 0.93 0.21 2juaA1 ILE 71 HD13 0.19 -0.02 -0.08 -0.04 0.88 0.92 2juaA1 LYS 72 H 0.09 0.36 -0.42 -0.55 8.42 7.89 2juaA1 LYS 72 HA -0.52 -0.04 0.28 -0.75 4.32 3.30 2juaA1 LYS 72 HB2 0.22 0.15 0.12 -0.04 1.87 2.32 2juaA1 LYS 72 HB3 0.04 0.07 -0.02 -0.04 1.79 1.84 2juaA1 LYS 72 HG2 -0.10 -0.00 -0.18 -0.04 1.46 1.14 2juaA1 LYS 72 HG3 -0.23 -0.05 0.01 -0.04 1.46 1.15 2juaA1 LYS 72 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.63 2juaA1 LYS 72 HD3 0.15 0.01 -0.04 -0.04 1.68 1.75 2juaA1 LYS 72 HE2 0.06 -0.02 -0.02 -0.04 2.99 2.96 2juaA1 LYS 72 HE3 0.02 0.08 -0.11 -0.04 2.99 2.94 2juaA1 GLN 73 H -0.03 0.46 -0.56 -0.55 8.47 7.79 2juaA1 GLN 73 HA -0.05 0.02 0.48 -0.75 4.36 4.06 2juaA1 GLN 73 HB2 0.02 0.06 0.17 -0.04 2.15 2.35 2juaA1 GLN 73 HB3 0.02 0.11 0.14 -0.04 2.02 2.25 2juaA1 GLN 73 HG2 0.03 -0.04 0.03 -0.04 2.40 2.38 2juaA1 GLN 73 HG3 -0.01 -0.03 0.11 -0.04 2.39 2.43 2juaA1 GLN 73 HE21 0.02 -0.02 0.04 -0.04 6.97 6.97 2juaA1 GLN 73 HE22 0.02 -0.02 0.03 -0.04 7.69 7.67 2juaA1 GLN 74 H -0.16 0.38 -0.18 -0.55 8.47 7.96 2juaA1 GLN 74 HA -0.11 0.08 0.55 -0.75 4.36 4.13 2juaA1 GLN 74 HB2 -0.61 0.07 0.17 -0.04 2.15 1.74 2juaA1 GLN 74 HB3 -0.64 0.03 0.19 -0.04 2.02 1.56 2juaA1 GLN 74 HG2 -0.09 0.09 0.01 -0.04 2.40 2.37 2juaA1 GLN 74 HG3 -0.87 -0.14 -0.03 -0.04 2.39 1.31 2juaA1 GLN 74 HE21 0.40 -0.00 -0.26 -0.04 6.97 7.07 2juaA1 GLN 74 HE22 0.31 0.00 -0.09 -0.04 7.69 7.87 2juaA1 LEU 75 H -0.20 0.40 -0.51 -0.55 8.37 7.51 2juaA1 LEU 75 HA -0.15 -0.09 0.27 -0.75 4.35 3.62 2juaA1 LEU 75 HB2 -0.19 0.42 0.11 -0.04 1.64 1.93 2juaA1 LEU 75 HB3 -0.13 -0.07 0.04 -0.04 1.64 1.44 2juaA1 LEU 75 HG -0.22 -0.00 -0.04 -0.04 1.64 1.33 2juaA1 LEU 75 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2juaA1 LEU 75 HD23 -0.27 0.02 -0.13 -0.04 0.89 0.47 2juaA1 GLN 76 H -0.10 0.24 -1.24 -0.55 8.47 6.83 2juaA1 GLN 76 HA -0.06 0.02 0.58 -0.75 4.36 4.15 2juaA1 GLN 76 HB2 -0.04 0.03 0.12 -0.04 2.15 2.21 2juaA1 GLN 76 HB3 -0.03 0.05 0.26 -0.04 2.02 2.26 2juaA1 GLN 76 HG2 -0.02 -0.03 0.06 -0.04 2.40 2.38 2juaA1 GLN 76 HG3 -0.02 -0.06 -0.06 -0.04 2.39 2.21 2juaA1 GLN 76 HE21 -0.03 0.03 0.02 -0.04 6.97 6.95 2juaA1 GLN 76 HE22 -0.03 -0.03 0.00 -0.04 7.69 7.59 2juaA1 GLY 77 H -0.06 0.45 0.22 -0.55 8.43 8.49 2juaA1 GLY 77 HA2 -0.02 0.03 0.29 -0.51 4.01 3.79 2juaA1 GLY 77 HA3 -0.02 0.13 0.65 -0.51 4.01 4.26 2juaA1 GLY 78 H -0.01 0.18 0.10 -0.55 8.43 8.15 2juaA1 GLY 78 HA2 -0.02 0.10 0.45 -0.51 4.01 4.03 2juaA1 GLY 78 HA3 0.01 0.06 0.41 -0.51 4.01 3.98 2juaA1 ASP 79 H -0.05 0.50 -1.38 -0.55 8.40 6.92 2juaA1 ASP 79 HA -0.01 0.19 0.54 -0.75 4.63 4.59 2juaA1 ASP 79 HB2 -0.11 0.20 -0.12 -0.04 2.71 2.64 2juaA1 ASP 79 HB3 -0.13 -0.17 0.09 -0.04 2.70 2.45 2juaA1 ASN 80 H -0.05 0.17 -0.73 -0.55 8.53 7.37 2juaA1 ASN 80 HA -0.07 0.06 0.32 -0.75 4.76 4.32 2juaA1 ASN 80 HB2 -0.05 0.02 0.04 -0.04 2.88 2.85 2juaA1 ASN 80 HB3 -0.06 0.02 0.04 -0.04 2.79 2.75 2juaA1 ASN 80 HD21 -0.05 -0.02 0.04 -0.04 7.03 6.96 2juaA1 ASN 80 HD22 -0.07 0.02 0.03 -0.04 7.74 7.67 2juaA1 SER 81 H -0.11 0.01 -1.18 -0.55 8.46 6.63 2juaA1 SER 81 HA -0.26 0.12 0.58 -0.75 4.49 4.18 2juaA1 SER 81 HB2 -0.42 0.04 0.12 -0.04 3.95 3.66 2juaA1 SER 81 HB3 -0.64 0.05 0.01 -0.04 3.93 3.31 2juaA1 LEU 82 H -0.08 0.37 0.14 -0.55 8.37 8.25 2juaA1 LEU 82 HA -0.01 -0.00 0.48 -0.75 4.35 4.06 2juaA1 LEU 82 HB2 -0.12 0.20 0.21 -0.04 1.64 1.89 2juaA1 LEU 82 HB3 -0.08 -0.03 -0.05 -0.04 1.64 1.44 2juaA1 LEU 82 HG -0.10 -0.11 0.04 -0.04 1.64 1.42 2juaA1 LEU 82 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2juaA1 LEU 82 HD23 -0.55 0.02 0.01 -0.04 0.89 0.34 2juaA1 HIS 83 H 0.04 0.41 -0.32 -0.55 8.41 7.99 2juaA1 HIS 83 HA 0.01 0.00 0.24 -0.75 4.63 4.13 2juaA1 HIS 83 HB2 -0.07 -0.02 0.06 -0.04 3.26 3.19 2juaA1 HIS 83 HB3 -0.05 0.16 -0.05 -0.04 3.20 3.21 2juaA1 HIS 83 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.86 2juaA1 HIS 83 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.69 2juaA1 ASN 84 H -0.01 0.38 -0.92 -0.55 8.53 7.44 2juaA1 ASN 84 HA -0.07 0.10 0.68 -0.75 4.76 4.72 2juaA1 ASN 84 HB2 -0.09 0.19 0.16 -0.04 2.88 3.09 2juaA1 ASN 84 HB3 -0.06 -0.07 0.06 -0.04 2.79 2.67 2juaA1 ASN 84 HD21 -0.06 -0.03 0.02 -0.04 7.03 6.91 2juaA1 ASN 84 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.65 2juaA1 VAL 85 H -0.02 0.26 0.17 -0.55 8.24 8.11 2juaA1 VAL 85 HA 0.01 0.11 0.76 -0.75 4.13 4.25 2juaA1 VAL 85 HB 0.05 -0.05 0.10 -0.04 2.12 2.18 2juaA1 VAL 85 HG13 0.10 -0.01 -0.00 -0.04 0.97 1.02 2juaA1 VAL 85 HG23 -0.02 0.08 -0.09 -0.04 0.95 0.89 2juaA1 HIS 86 H 0.08 0.65 0.27 -0.55 8.41 8.87 2juaA1 HIS 86 HA 0.00 -0.06 0.29 -0.75 4.63 4.11 2juaA1 HIS 86 HB2 -0.07 -0.06 -0.08 -0.04 3.26 3.01 2juaA1 HIS 86 HB3 -0.04 0.13 -0.27 -0.04 3.20 2.97 2juaA1 HIS 86 HD2 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2juaA1 HIS 86 HE1 -0.01 0.02 -0.10 -0.04 7.75 7.61 2juaA1 GLU 87 H -0.02 0.23 -1.00 -0.55 8.60 7.26 2juaA1 GLU 87 HA -0.25 0.02 0.38 -0.75 4.29 3.68 2juaA1 GLU 87 HB2 -0.11 0.29 0.01 -0.04 2.09 2.25 2juaA1 GLU 87 HB3 -0.08 -0.00 -0.09 -0.04 1.99 1.77 2juaA1 GLU 87 HG2 -0.11 -0.03 0.02 -0.04 2.34 2.18 2juaA1 GLU 87 HG3 -0.15 0.03 0.04 -0.04 2.34 2.22 2juaA1 ASN 88 H -0.06 0.68 -0.30 -0.55 8.53 8.30 2juaA1 ASN 88 HA -0.02 0.04 0.46 -0.75 4.76 4.48 2juaA1 ASN 88 HB2 0.03 -0.11 0.22 -0.04 2.88 2.97 2juaA1 ASN 88 HB3 0.02 -0.03 0.10 -0.04 2.79 2.83 2juaA1 ASN 88 HD21 0.04 -0.08 0.13 -0.04 7.03 7.08 2juaA1 ASN 88 HD22 0.03 0.04 0.11 -0.04 7.74 7.88 2juaA1 ILE 89 H 0.01 0.29 -0.02 -0.55 8.25 7.98 2juaA1 ILE 89 HA 0.13 -0.06 0.31 -0.75 4.18 3.80 2juaA1 ILE 89 HB -0.03 0.16 0.07 -0.04 1.89 2.05 2juaA1 ILE 89 HG12 0.19 -0.02 0.04 -0.04 1.49 1.66 2juaA1 ILE 89 HG13 0.10 0.06 -0.01 -0.04 1.21 1.32 2juaA1 ILE 89 HG23 0.12 -0.01 -0.15 -0.04 0.93 0.85 2juaA1 ILE 89 HD13 0.22 -0.00 -0.06 -0.04 0.88 0.99 2juaA1 LYS 90 H -0.14 0.29 -0.55 -0.55 8.42 7.47 2juaA1 LYS 90 HA -0.02 -0.04 0.30 -0.75 4.32 3.80 2juaA1 LYS 90 HB2 -0.18 0.05 0.09 -0.04 1.87 1.79 2juaA1 LYS 90 HB3 -0.07 0.09 0.13 -0.04 1.79 1.90 2juaA1 LYS 90 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.37 2juaA1 LYS 90 HG3 0.00 -0.04 -0.04 -0.04 1.46 1.34 2juaA1 LYS 90 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2juaA1 LYS 90 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.57 2juaA1 LYS 90 HE2 -0.04 0.04 0.00 -0.04 2.99 2.95 2juaA1 LYS 90 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.94 2juaA1 GLU 91 H -0.02 0.39 -0.00 -0.55 8.60 8.42 2juaA1 GLU 91 HA 0.04 0.04 0.49 -0.75 4.29 4.11 2juaA1 GLU 91 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 2juaA1 GLU 91 HB3 0.15 -0.04 0.00 -0.04 1.99 2.06 2juaA1 GLU 91 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 2juaA1 GLU 91 HG3 0.00 0.03 0.05 -0.04 2.34 2.37 2juaA1 ILE 92 H 0.04 0.84 -0.03 -0.55 8.25 8.55 2juaA1 ILE 92 HA 0.05 -0.00 0.30 -0.75 4.18 3.78 2juaA1 ILE 92 HB 0.08 0.03 -0.43 -0.04 1.89 1.52 2juaA1 ILE 92 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.39 2juaA1 ILE 92 HG13 0.04 0.02 -0.14 -0.04 1.21 1.09 2juaA1 ILE 92 HG23 0.23 -0.03 -0.22 -0.04 0.93 0.88 2juaA1 ILE 92 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2juaA1 PHE 93 H 0.03 0.77 0.03 -0.55 8.34 8.61 2juaA1 PHE 93 HA -0.96 -0.08 0.37 -0.75 4.62 3.21 2juaA1 PHE 93 HB2 -1.33 -0.12 0.06 -0.04 3.15 1.73 2juaA1 PHE 93 HB3 -0.51 0.29 0.08 -0.04 3.06 2.87 2juaA1 PHE 93 HD2 -0.78 -0.02 -0.02 -0.04 7.28 6.42 2juaA1 PHE 93 HE2 -0.14 -0.03 -0.05 -0.04 7.38 7.11 2juaA1 PHE 93 HZ -0.11 0.01 -0.02 -0.04 7.32 7.17 2juaA1 HIS 94 H -0.20 0.56 -0.20 -0.55 8.41 8.03 2juaA1 HIS 94 HA -0.59 -0.05 0.41 -0.75 4.63 3.63 2juaA1 HIS 94 HB2 -0.26 0.32 0.20 -0.04 3.26 3.48 2juaA1 HIS 94 HB3 -0.21 -0.01 0.01 -0.04 3.20 2.94 2juaA1 HIS 94 HD2 -0.25 -0.06 0.03 -0.04 6.97 6.65 2juaA1 HIS 94 HE1 -0.14 -0.01 -0.01 -0.04 7.75 7.55 2juaA1 HIS 95 H 0.05 0.35 -0.92 -0.55 8.41 7.34 2juaA1 HIS 95 HA -0.05 0.05 0.51 -0.75 4.63 4.38 2juaA1 HIS 95 HB2 -0.02 0.22 0.27 -0.04 3.26 3.69 2juaA1 HIS 95 HB3 -0.02 -0.14 -0.03 -0.04 3.20 2.97 2juaA1 HIS 95 HD2 -0.03 0.01 -0.20 -0.04 6.97 6.71 2juaA1 HIS 95 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.62 2juaA1 LEU 96 H 0.04 0.50 -0.07 -0.55 8.37 8.30 2juaA1 LEU 96 HA -0.08 0.02 0.46 -0.75 4.35 4.00 2juaA1 LEU 96 HB2 0.17 0.15 0.16 -0.04 1.64 2.08 2juaA1 LEU 96 HB3 0.07 -0.02 0.04 -0.04 1.64 1.69 2juaA1 LEU 96 HG -0.01 -0.02 -0.01 -0.04 1.64 1.56 2juaA1 LEU 96 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.91 2juaA1 LEU 96 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.31 2juaA1 GLU 97 H -0.12 0.35 -0.05 -0.55 8.60 8.24 2juaA1 GLU 97 HA -0.28 -0.04 0.25 -0.75 4.29 3.47 2juaA1 GLU 97 HB2 -0.16 0.12 0.01 -0.04 2.09 2.01 2juaA1 GLU 97 HB3 -0.39 0.03 0.06 -0.04 1.99 1.65 2juaA1 GLU 97 HG2 -0.04 -0.04 -0.01 -0.04 2.34 2.21 2juaA1 GLU 97 HG3 -0.05 -0.04 0.02 -0.04 2.34 2.23 2juaA1 GLU 98 H -0.17 0.04 -1.78 -0.55 8.60 6.14 2juaA1 GLU 98 HA -0.08 0.09 0.64 -0.75 4.29 4.19 2juaA1 GLU 98 HB2 -0.19 0.16 0.15 -0.04 2.09 2.16 2juaA1 GLU 98 HB3 -0.15 -0.06 -0.02 -0.04 1.99 1.72 2juaA1 GLU 98 HG2 -0.06 -0.05 0.05 -0.04 2.34 2.24 2juaA1 GLU 98 HG3 -0.11 0.08 -0.01 -0.04 2.34 2.26 2juaA1 LEU 99 H -0.14 0.55 0.18 -0.55 8.37 8.42 2juaA1 LEU 99 HA -0.05 0.07 0.45 -0.75 4.35 4.07 2juaA1 LEU 99 HB2 -0.22 0.07 0.19 -0.04 1.64 1.64 2juaA1 LEU 99 HB3 -0.12 -0.08 0.06 -0.04 1.64 1.46 2juaA1 LEU 99 HG -0.01 0.08 0.01 -0.04 1.64 1.68 2juaA1 LEU 99 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 2juaA1 LEU 99 HD23 0.06 -0.03 0.04 -0.04 0.89 0.91 2juaA1 VAL 100 H -0.14 0.12 -0.85 -0.55 8.24 6.83 2juaA1 VAL 100 HA 0.25 0.20 0.86 -0.75 4.13 4.68 2juaA1 VAL 100 HB 0.34 -0.11 0.01 -0.04 2.12 2.31 2juaA1 VAL 100 HG13 -0.10 0.01 -0.26 -0.04 0.97 0.57 2juaA1 VAL 100 HG23 -0.07 0.06 -0.16 -0.04 0.95 0.74 2juaA1 HIS 101 H -0.12 0.15 -0.17 -0.55 8.41 7.73 2juaA1 HIS 101 HA 0.03 0.02 0.39 -0.75 4.63 4.32 2juaA1 HIS 101 HB2 -0.03 0.02 0.24 -0.04 3.26 3.45 2juaA1 HIS 101 HB3 -0.02 -0.06 0.23 -0.04 3.20 3.31 2juaA1 HIS 101 HD2 -0.05 -0.07 -0.08 -0.04 6.97 6.73 2juaA1 HIS 101 HE1 0.03 -0.08 0.02 -0.04 7.75 7.67 2juaA1 ARG 102 H 0.10 0.01 -1.69 -0.55 8.46 6.32 2juaA1 ARG 102 HA 0.03 0.07 0.19 -0.75 4.34 3.88 2juaA1 ARG 102 HB2 0.05 0.01 0.03 -0.04 1.90 1.95 2juaA1 ARG 102 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 2juaA1 ARG 102 HG2 0.01 0.01 -0.26 -0.04 1.67 1.39 2juaA1 ARG 102 HG3 0.09 -0.00 -0.26 -0.04 1.67 1.45 2juaA1 ARG 102 HD2 -0.05 0.14 0.08 -0.04 3.22 3.35 2juaA1 ARG 102 HD3 0.02 -0.02 0.06 -0.04 3.22 3.24