============================================================================= 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 -0.040 -16.808 -8.233 -99.200 -91.000 HIS 18 0.900 1.337 10.133 -10.144 -99.200 -91.000 HIS 22 0.900 0.763 14.609 -6.623 -99.200 -91.000 TRP 23 1.040 2.509 13.062 3.329 -99.200 -91.000 TRP6 23 1.020 2.085 10.715 3.494 -99.200 -91.000 HIS 35 0.900 11.599 3.915 7.143 -99.200 -91.000 HIS 36 0.900 4.330 2.227 9.624 -99.200 -91.000 HIS 45 0.900 8.598 -7.766 -6.084 -99.200 -91.000 PHE 47 1.000 0.052 -14.199 -2.248 -99.200 -91.000 PHE 64 1.000 -3.027 -1.923 1.527 -99.200 -91.000 HIS 83 0.900 -10.720 12.851 -1.535 -99.200 -91.000 HIS 86 0.900 -6.782 8.088 1.209 -99.200 -91.000 PHE 93 1.000 -5.851 -3.348 3.213 -99.200 -91.000 HIS 94 0.900 -11.931 -6.899 -0.612 -99.200 -91.000 HIS 95 0.900 -8.440 -4.016 -6.649 -99.200 -91.000 HIS 101 0.900 -11.653 -16.187 0.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2juaA4 MET 1 HA -0.56 -0.01 0.25 -0.75 4.52 3.45 2juaA4 MET 1 HB2 -0.14 0.05 0.05 -0.04 2.15 2.07 2juaA4 MET 1 HB3 -0.10 -0.00 0.10 -0.04 2.03 1.99 2juaA4 MET 1 HG2 -0.10 -0.08 -0.11 -0.04 2.63 2.31 2juaA4 MET 1 HG3 -0.04 -0.02 -0.12 -0.04 2.56 2.34 2juaA4 MET 1 HE3 0.01 0.01 -0.02 -0.04 2.10 2.05 2juaA4 TYR 2 H -1.68 0.15 0.11 -0.55 8.29 6.32 2juaA4 TYR 2 HA 0.02 0.11 0.41 -0.75 4.56 4.35 2juaA4 TYR 2 HB2 0.05 -0.32 0.16 -0.04 3.06 2.92 2juaA4 TYR 2 HB3 0.04 0.09 0.16 -0.04 2.98 3.22 2juaA4 TYR 2 HD2 0.07 -0.19 0.10 -0.04 7.15 7.08 2juaA4 TYR 2 HE2 0.07 0.06 0.05 -0.04 6.85 6.99 2juaA4 GLY 3 H 0.50 0.05 -0.01 -0.55 8.43 8.42 2juaA4 GLY 3 HA2 0.14 -0.00 0.27 -0.51 4.01 3.91 2juaA4 GLY 3 HA3 0.11 0.36 0.85 -0.51 4.01 4.82 2juaA4 LYS 4 H 0.18 0.18 -0.12 -0.55 8.42 8.11 2juaA4 LYS 4 HA 0.04 0.10 0.31 -0.75 4.32 4.02 2juaA4 LYS 4 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 2juaA4 LYS 4 HB3 -0.01 0.07 0.05 -0.04 1.79 1.85 2juaA4 LYS 4 HG2 0.06 0.04 0.03 -0.04 1.46 1.55 2juaA4 LYS 4 HG3 0.05 -0.02 0.07 -0.04 1.46 1.52 2juaA4 LYS 4 HD2 -0.05 0.04 0.02 -0.04 1.69 1.66 2juaA4 LYS 4 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 2juaA4 LYS 4 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2juaA4 LYS 4 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 2juaA4 LEU 5 H 0.16 0.06 -0.40 -0.55 8.37 7.65 2juaA4 LEU 5 HA 0.03 0.05 0.34 -0.75 4.35 4.02 2juaA4 LEU 5 HB2 0.16 -0.00 -0.01 -0.04 1.64 1.75 2juaA4 LEU 5 HB3 0.10 -0.01 -0.08 -0.04 1.64 1.61 2juaA4 LEU 5 HG 0.40 0.07 -0.10 -0.04 1.64 1.97 2juaA4 LEU 5 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 2juaA4 LEU 5 HD23 0.45 -0.00 -0.10 -0.04 0.89 1.19 2juaA4 ASN 6 H 0.08 0.34 -0.18 -0.55 8.53 8.23 2juaA4 ASN 6 HA -0.03 -0.08 0.34 -0.75 4.76 4.24 2juaA4 ASN 6 HB2 0.04 -0.02 0.11 -0.04 2.88 2.97 2juaA4 ASN 6 HB3 0.06 0.21 0.17 -0.04 2.79 3.19 2juaA4 ASN 6 HD21 0.02 0.01 -0.13 -0.04 7.03 6.89 2juaA4 ASN 6 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.66 2juaA4 ASP 7 H 0.03 0.65 -0.54 -0.55 8.40 8.00 2juaA4 ASP 7 HA 0.01 -0.02 0.47 -0.75 4.63 4.33 2juaA4 ASP 7 HB2 0.01 -0.04 0.15 -0.04 2.71 2.78 2juaA4 ASP 7 HB3 -0.01 0.01 0.09 -0.04 2.70 2.75 2juaA4 LEU 8 H 0.01 0.35 0.14 -0.55 8.37 8.31 2juaA4 LEU 8 HA 0.04 0.04 0.46 -0.75 4.35 4.14 2juaA4 LEU 8 HB2 0.00 -0.04 0.19 -0.04 1.64 1.75 2juaA4 LEU 8 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.49 2juaA4 LEU 8 HG 0.01 -0.02 -0.20 -0.04 1.64 1.38 2juaA4 LEU 8 HD13 0.13 0.00 -0.02 -0.04 0.93 1.00 2juaA4 LEU 8 HD23 -0.01 0.04 -0.11 -0.04 0.89 0.77 2juaA4 LEU 9 H -0.01 0.95 -0.08 -0.55 8.37 8.67 2juaA4 LEU 9 HA -0.04 -0.01 0.36 -0.75 4.35 3.91 2juaA4 LEU 9 HB2 -0.12 -0.06 -0.17 -0.04 1.64 1.25 2juaA4 LEU 9 HB3 -0.15 -0.02 0.05 -0.04 1.64 1.48 2juaA4 LEU 9 HG -0.16 -0.01 0.02 -0.04 1.64 1.45 2juaA4 LEU 9 HD13 -1.01 0.01 -0.05 -0.04 0.93 -0.17 2juaA4 LEU 9 HD23 -0.15 0.01 -0.26 -0.04 0.89 0.44 2juaA4 GLU 10 H -0.04 0.57 0.07 -0.55 8.60 8.66 2juaA4 GLU 10 HA -0.02 -0.02 0.32 -0.75 4.29 3.81 2juaA4 GLU 10 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 2juaA4 GLU 10 HB3 0.00 0.01 0.15 -0.04 1.99 2.11 2juaA4 GLU 10 HG2 0.01 0.00 -0.05 -0.04 2.34 2.26 2juaA4 GLU 10 HG3 0.00 -0.04 -0.11 -0.04 2.34 2.15 2juaA4 ASP 11 H 0.01 0.45 -0.20 -0.55 8.40 8.11 2juaA4 ASP 11 HA 0.03 -0.04 0.39 -0.75 4.63 4.26 2juaA4 ASP 11 HB2 0.04 0.21 0.22 -0.04 2.71 3.14 2juaA4 ASP 11 HB3 0.05 -0.10 0.03 -0.04 2.70 2.64 2juaA4 LEU 12 H 0.03 0.62 -0.26 -0.55 8.37 8.21 2juaA4 LEU 12 HA 0.03 -0.07 0.40 -0.75 4.35 3.95 2juaA4 LEU 12 HB2 0.07 0.00 0.13 -0.04 1.64 1.80 2juaA4 LEU 12 HB3 0.01 0.12 0.31 -0.04 1.64 2.04 2juaA4 LEU 12 HG -0.04 -0.01 -0.35 -0.04 1.64 1.20 2juaA4 LEU 12 HD13 -0.14 -0.03 -0.04 -0.04 0.93 0.68 2juaA4 LEU 12 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2juaA4 GLN 13 H -0.01 0.89 0.03 -0.55 8.47 8.84 2juaA4 GLN 13 HA -0.02 -0.04 0.38 -0.75 4.36 3.93 2juaA4 GLN 13 HB2 -0.01 -0.06 0.08 -0.04 2.15 2.12 2juaA4 GLN 13 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 2juaA4 GLN 13 HG2 -0.01 0.33 0.01 -0.04 2.40 2.68 2juaA4 GLN 13 HG3 -0.01 -0.07 -0.30 -0.04 2.39 1.97 2juaA4 GLN 13 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2juaA4 GLN 13 HE22 -0.00 0.02 -0.03 -0.04 7.69 7.63 2juaA4 GLU 14 H 0.00 0.34 -0.92 -0.55 8.60 7.48 2juaA4 GLU 14 HA -0.02 0.05 0.67 -0.75 4.29 4.23 2juaA4 GLU 14 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 2juaA4 GLU 14 HB3 0.02 0.16 0.32 -0.04 1.99 2.45 2juaA4 GLU 14 HG2 0.07 -0.00 -0.15 -0.04 2.34 2.22 2juaA4 GLU 14 HG3 -0.01 -0.11 -0.06 -0.04 2.34 2.11 2juaA4 VAL 15 H 0.03 0.76 0.22 -0.55 8.24 8.70 2juaA4 VAL 15 HA 0.08 -0.01 0.34 -0.75 4.13 3.78 2juaA4 VAL 15 HB 0.04 0.00 0.15 -0.04 2.12 2.27 2juaA4 VAL 15 HG13 0.03 0.05 0.16 -0.04 0.97 1.17 2juaA4 VAL 15 HG23 0.01 -0.05 -0.23 -0.04 0.95 0.64 2juaA4 LEU 16 H 0.01 0.32 -0.88 -0.55 8.37 7.28 2juaA4 LEU 16 HA 0.07 -0.02 0.33 -0.75 4.35 3.98 2juaA4 LEU 16 HB2 0.00 -0.05 0.01 -0.04 1.64 1.56 2juaA4 LEU 16 HB3 0.00 0.17 -0.00 -0.04 1.64 1.77 2juaA4 LEU 16 HG 0.02 0.04 -0.30 -0.04 1.64 1.35 2juaA4 LEU 16 HD13 0.07 -0.03 0.02 -0.04 0.93 0.95 2juaA4 LEU 16 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 2juaA4 LYS 17 H -0.01 0.56 -0.13 -0.55 8.42 8.29 2juaA4 LYS 17 HA -0.03 0.02 0.58 -0.75 4.32 4.13 2juaA4 LYS 17 HB2 -0.06 0.13 0.27 -0.04 1.87 2.17 2juaA4 LYS 17 HB3 -0.15 -0.01 0.19 -0.04 1.79 1.77 2juaA4 LYS 17 HG2 -0.14 -0.01 0.00 -0.04 1.46 1.27 2juaA4 LYS 17 HG3 -0.10 -0.07 0.06 -0.04 1.46 1.30 2juaA4 LYS 17 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.62 2juaA4 LYS 17 HD3 -0.04 -0.01 0.07 -0.04 1.68 1.67 2juaA4 LYS 17 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 2juaA4 LYS 17 HE3 -0.03 0.07 0.05 -0.04 2.99 3.04 2juaA4 HIS 18 H -0.02 0.52 -0.06 -0.55 8.41 8.31 2juaA4 HIS 18 HA -0.25 0.03 0.39 -0.75 4.63 4.05 2juaA4 HIS 18 HB2 -0.06 0.04 0.05 -0.04 3.26 3.25 2juaA4 HIS 18 HB3 -0.14 -0.03 0.10 -0.04 3.20 3.09 2juaA4 HIS 18 HD2 -0.02 -0.00 -0.04 -0.04 6.97 6.87 2juaA4 HIS 18 HE1 0.01 0.00 -0.01 -0.04 7.75 7.71 2juaA4 VAL 19 H 0.02 0.09 -1.55 -0.55 8.24 6.26 2juaA4 VAL 19 HA 0.09 0.08 0.78 -0.75 4.13 4.32 2juaA4 VAL 19 HB 0.12 0.16 0.06 -0.04 2.12 2.42 2juaA4 VAL 19 HG13 0.32 -0.03 -0.17 -0.04 0.97 1.05 2juaA4 VAL 19 HG23 0.05 0.03 -0.14 -0.04 0.95 0.85 2juaA4 ASN 20 H 0.07 0.36 0.14 -0.55 8.53 8.55 2juaA4 ASN 20 HA 0.12 -0.00 0.42 -0.75 4.76 4.54 2juaA4 ASN 20 HB2 0.02 0.11 0.31 -0.04 2.88 3.28 2juaA4 ASN 20 HB3 0.03 -0.02 0.11 -0.04 2.79 2.87 2juaA4 ASN 20 HD21 -0.00 0.02 0.06 -0.04 7.03 7.07 2juaA4 ASN 20 HD22 -0.03 -0.02 0.05 -0.04 7.74 7.70 2juaA4 GLN 21 H 0.08 0.13 -0.32 -0.55 8.47 7.81 2juaA4 GLN 21 HA 0.14 0.19 0.76 -0.75 4.36 4.69 2juaA4 GLN 21 HB2 0.14 -0.01 0.07 -0.04 2.15 2.31 2juaA4 GLN 21 HB3 0.24 0.02 -0.06 -0.04 2.02 2.18 2juaA4 GLN 21 HG2 0.07 0.01 -0.09 -0.04 2.40 2.35 2juaA4 GLN 21 HG3 0.07 -0.01 -0.01 -0.04 2.39 2.41 2juaA4 GLN 21 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.97 2juaA4 GLN 21 HE22 0.05 -0.01 0.00 -0.04 7.69 7.69 2juaA4 HIS 22 H 0.24 0.05 -0.20 -0.55 8.41 7.96 2juaA4 HIS 22 HA 0.07 0.06 0.35 -0.75 4.63 4.35 2juaA4 HIS 22 HB2 0.08 0.10 0.13 -0.04 3.26 3.53 2juaA4 HIS 22 HB3 0.03 -0.19 0.17 -0.04 3.20 3.16 2juaA4 HIS 22 HD2 0.09 -0.12 -0.12 -0.04 6.97 6.78 2juaA4 HIS 22 HE1 -0.00 -0.02 0.03 -0.04 7.75 7.71 2juaA4 TRP 23 H 0.34 0.04 -1.48 -0.55 7.97 6.33 2juaA4 TRP 23 HA 0.04 -0.09 0.41 -0.75 4.62 4.22 2juaA4 TRP 23 HB2 0.02 0.23 0.02 -0.04 3.23 3.47 2juaA4 TRP 23 HB3 0.02 0.02 -0.03 -0.04 3.23 3.20 2juaA4 TRP 23 HD1 -0.01 0.10 -0.22 -0.04 7.22 7.06 2juaA4 TRP 23 HE1 -0.03 -0.01 0.12 -0.04 10.20 10.25 2juaA4 TRP 23 HE3 -0.00 0.13 -0.13 -0.04 7.59 7.54 2juaA4 TRP 23 HZ2 -0.04 -0.02 -0.14 -0.04 7.44 7.19 2juaA4 TRP 23 HZ3 -0.02 -0.02 -0.10 -0.04 7.13 6.94 2juaA4 TRP 23 HH2 -0.04 -0.05 -0.13 -0.04 7.19 6.93 2juaA4 GLN 24 H -0.42 0.07 0.03 -0.55 8.47 7.60 2juaA4 GLN 24 HA 0.19 0.18 0.46 -0.75 4.36 4.44 2juaA4 GLN 24 HB2 -0.01 0.15 -0.48 -0.04 2.15 1.77 2juaA4 GLN 24 HB3 -0.02 -0.12 -0.02 -0.04 2.02 1.82 2juaA4 GLN 24 HG2 0.06 0.21 0.03 -0.04 2.40 2.65 2juaA4 GLN 24 HG3 0.01 -0.10 -0.05 -0.04 2.39 2.21 2juaA4 GLN 24 HE21 0.02 -0.04 0.08 -0.04 6.97 6.99 2juaA4 GLN 24 HE22 0.03 0.07 0.06 -0.04 7.69 7.81 2juaA4 GLY 25 H 0.03 0.09 0.04 -0.55 8.43 8.04 2juaA4 GLY 25 HA2 0.03 0.08 0.41 -0.51 4.01 4.02 2juaA4 GLY 25 HA3 0.03 0.06 0.38 -0.51 4.01 3.98 2juaA4 GLY 26 H 0.29 0.30 0.44 -0.55 8.43 8.91 2juaA4 GLY 26 HA2 0.09 0.19 0.99 -0.51 4.01 4.76 2juaA4 GLY 26 HA3 0.13 -0.05 0.40 -0.51 4.01 3.98 2juaA4 GLN 27 H 0.05 0.27 0.05 -0.55 8.47 8.29 2juaA4 GLN 27 HA -0.05 0.16 0.39 -0.75 4.36 4.12 2juaA4 GLN 27 HB2 0.04 0.05 0.05 -0.04 2.15 2.24 2juaA4 GLN 27 HB3 -0.02 -0.00 0.00 -0.04 2.02 1.96 2juaA4 GLN 27 HG2 -0.05 -0.02 0.07 -0.04 2.40 2.35 2juaA4 GLN 27 HG3 -0.04 0.04 0.11 -0.04 2.39 2.46 2juaA4 GLN 27 HE21 -0.00 -0.04 0.00 -0.04 6.97 6.89 2juaA4 GLN 27 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2juaA4 LYS 28 H -0.04 -0.00 -0.56 -0.55 8.42 7.26 2juaA4 LYS 28 HA -0.13 0.20 0.63 -0.75 4.32 4.26 2juaA4 LYS 28 HB2 -0.08 0.03 -0.02 -0.04 1.87 1.76 2juaA4 LYS 28 HB3 -0.06 0.07 0.05 -0.04 1.79 1.80 2juaA4 LYS 28 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.40 2juaA4 LYS 28 HG3 -0.03 -0.10 0.05 -0.04 1.46 1.34 2juaA4 LYS 28 HD2 -0.03 0.02 -0.02 -0.04 1.69 1.63 2juaA4 LYS 28 HD3 -0.03 0.04 0.01 -0.04 1.68 1.66 2juaA4 LYS 28 HE2 0.00 0.02 0.03 -0.04 2.99 3.01 2juaA4 LYS 28 HE3 0.02 -0.03 0.03 -0.04 2.99 2.97 2juaA4 ASN 29 H -0.09 0.18 -0.08 -0.55 8.53 8.00 2juaA4 ASN 29 HA -0.18 0.02 0.38 -0.75 4.76 4.23 2juaA4 ASN 29 HB2 0.14 0.16 0.07 -0.04 2.88 3.21 2juaA4 ASN 29 HB3 0.10 -0.00 0.02 -0.04 2.79 2.86 2juaA4 ASN 29 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 2juaA4 ASN 29 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 2juaA4 MET 30 H -0.74 0.24 -0.55 -0.55 8.47 6.86 2juaA4 MET 30 HA -1.53 0.01 0.30 -0.75 4.52 2.54 2juaA4 MET 30 HB2 -0.91 0.03 0.08 -0.04 2.15 1.30 2juaA4 MET 30 HB3 -0.43 0.13 -0.00 -0.04 2.03 1.69 2juaA4 MET 30 HG2 -0.23 0.10 0.07 -0.04 2.63 2.53 2juaA4 MET 30 HG3 -0.32 -0.07 0.01 -0.04 2.56 2.13 2juaA4 MET 30 HE3 -0.19 -0.03 0.09 -0.04 2.10 1.92 2juaA4 ASN 31 H -0.36 0.45 -0.60 -0.55 8.53 7.48 2juaA4 ASN 31 HA -0.22 0.13 0.79 -0.75 4.76 4.70 2juaA4 ASN 31 HB2 -0.23 0.09 0.16 -0.04 2.88 2.86 2juaA4 ASN 31 HB3 -0.25 -0.02 0.03 -0.04 2.79 2.51 2juaA4 ASN 31 HD21 -0.10 0.02 0.01 -0.04 7.03 6.91 2juaA4 ASN 31 HD22 -0.12 -0.02 0.02 -0.04 7.74 7.58 2juaA4 LYS 32 H -0.28 0.34 0.14 -0.55 8.42 8.06 2juaA4 LYS 32 HA -0.31 0.06 0.42 -0.75 4.32 3.75 2juaA4 LYS 32 HB2 -0.20 -0.02 0.06 -0.04 1.87 1.67 2juaA4 LYS 32 HB3 -0.20 0.01 0.10 -0.04 1.79 1.66 2juaA4 LYS 32 HG2 -0.19 0.15 0.05 -0.04 1.46 1.43 2juaA4 LYS 32 HG3 -0.12 -0.02 -0.05 -0.04 1.46 1.23 2juaA4 LYS 32 HD2 -0.14 0.02 0.01 -0.04 1.69 1.54 2juaA4 LYS 32 HD3 -0.23 -0.02 -0.08 -0.04 1.68 1.31 2juaA4 LYS 32 HE2 -0.13 0.01 -0.02 -0.04 2.99 2.81 2juaA4 LYS 32 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 2juaA4 VAL 33 H -0.33 0.74 -0.36 -0.55 8.24 7.74 2juaA4 VAL 33 HA -0.26 0.10 0.68 -0.75 4.13 3.90 2juaA4 VAL 33 HB 0.08 -0.08 -0.02 -0.04 2.12 2.06 2juaA4 VAL 33 HG13 -0.08 -0.06 -0.13 -0.04 0.97 0.66 2juaA4 VAL 33 HG23 -0.62 -0.03 -0.12 -0.04 0.95 0.14 2juaA4 ASP 34 H -0.22 0.34 -0.20 -0.55 8.40 7.78 2juaA4 ASP 34 HA -0.01 -0.04 0.37 -0.75 4.63 4.19 2juaA4 ASP 34 HB2 -0.09 0.16 0.25 -0.04 2.71 2.99 2juaA4 ASP 34 HB3 -0.02 0.08 0.25 -0.04 2.70 2.97 2juaA4 HIS 35 H 0.09 0.40 -0.45 -0.55 8.41 7.91 2juaA4 HIS 35 HA 0.01 0.02 0.34 -0.75 4.63 4.25 2juaA4 HIS 35 HB2 -0.01 0.10 0.02 -0.04 3.26 3.33 2juaA4 HIS 35 HB3 0.07 -0.01 -0.07 -0.04 3.20 3.15 2juaA4 HIS 35 HD2 0.00 -0.01 -0.02 -0.04 6.97 6.90 2juaA4 HIS 35 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 2juaA4 HIS 36 H 0.15 0.24 -0.34 -0.55 8.41 7.92 2juaA4 HIS 36 HA 0.02 0.03 0.38 -0.75 4.63 4.30 2juaA4 HIS 36 HB2 0.01 0.15 0.24 -0.04 3.26 3.62 2juaA4 HIS 36 HB3 -0.01 -0.07 -0.03 -0.04 3.20 3.05 2juaA4 HIS 36 HD2 0.03 -0.02 -0.10 -0.04 6.97 6.83 2juaA4 HIS 36 HE1 0.02 -0.02 0.01 -0.04 7.75 7.71 2juaA4 LEU 37 H 0.09 0.52 -0.08 -0.55 8.37 8.35 2juaA4 LEU 37 HA -0.05 -0.04 0.45 -0.75 4.35 3.96 2juaA4 LEU 37 HB2 0.00 0.12 0.12 -0.04 1.64 1.84 2juaA4 LEU 37 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 2juaA4 LEU 37 HG -0.14 -0.03 -0.01 -0.04 1.64 1.41 2juaA4 LEU 37 HD13 -0.03 0.02 -0.06 -0.04 0.93 0.82 2juaA4 LEU 37 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.59 2juaA4 GLN 38 H 0.02 0.64 0.04 -0.55 8.47 8.62 2juaA4 GLN 38 HA -0.00 -0.07 0.29 -0.75 4.36 3.83 2juaA4 GLN 38 HB2 -0.01 0.18 0.14 -0.04 2.15 2.42 2juaA4 GLN 38 HB3 -0.05 -0.04 -0.04 -0.04 2.02 1.86 2juaA4 GLN 38 HG2 -0.01 -0.06 0.05 -0.04 2.40 2.34 2juaA4 GLN 38 HG3 0.00 -0.00 0.10 -0.04 2.39 2.44 2juaA4 GLN 38 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 2juaA4 GLN 38 HE22 -0.03 -0.01 -0.03 -0.04 7.69 7.57 2juaA4 ASN 39 H 0.02 0.28 -1.09 -0.55 8.53 7.19 2juaA4 ASN 39 HA -0.00 0.03 0.58 -0.75 4.76 4.62 2juaA4 ASN 39 HB2 0.00 0.01 0.08 -0.04 2.88 2.93 2juaA4 ASN 39 HB3 0.00 0.23 0.18 -0.04 2.79 3.16 2juaA4 ASN 39 HD21 -0.01 0.02 0.01 -0.04 7.03 7.00 2juaA4 ASN 39 HD22 -0.00 -0.04 -0.00 -0.04 7.74 7.65 2juaA4 VAL 40 H -0.00 0.46 0.22 -0.55 8.24 8.37 2juaA4 VAL 40 HA 0.03 0.02 0.56 -0.75 4.13 3.98 2juaA4 VAL 40 HB -0.05 -0.08 0.23 -0.04 2.12 2.17 2juaA4 VAL 40 HG13 0.08 -0.03 -0.07 -0.04 0.97 0.91 2juaA4 VAL 40 HG23 -0.03 0.04 0.01 -0.04 0.95 0.93 2juaA4 ILE 41 H -0.02 0.32 0.01 -0.55 8.25 8.01 2juaA4 ILE 41 HA 0.00 -0.04 0.28 -0.75 4.18 3.67 2juaA4 ILE 41 HB 0.01 0.11 -0.10 -0.04 1.89 1.87 2juaA4 ILE 41 HG12 -0.04 -0.05 -0.03 -0.04 1.49 1.33 2juaA4 ILE 41 HG13 -0.03 0.05 -0.27 -0.04 1.21 0.92 2juaA4 ILE 41 HG23 -0.03 -0.01 -0.04 -0.04 0.93 0.81 2juaA4 ILE 41 HD13 -0.02 0.01 -0.10 -0.04 0.88 0.74 2juaA4 GLU 42 H 0.03 0.28 -0.91 -0.55 8.60 7.46 2juaA4 GLU 42 HA 0.12 -0.04 0.39 -0.75 4.29 4.00 2juaA4 GLU 42 HB2 0.03 0.31 0.15 -0.04 2.09 2.54 2juaA4 GLU 42 HB3 0.04 0.07 0.02 -0.04 1.99 2.08 2juaA4 GLU 42 HG2 0.05 -0.06 0.03 -0.04 2.34 2.31 2juaA4 GLU 42 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36 2juaA4 ASP 43 H 0.05 0.65 -0.01 -0.55 8.40 8.55 2juaA4 ASP 43 HA 0.09 0.01 0.41 -0.75 4.63 4.38 2juaA4 ASP 43 HB2 0.06 0.08 0.23 -0.04 2.71 3.03 2juaA4 ASP 43 HB3 0.06 -0.01 0.18 -0.04 2.70 2.89 2juaA4 ILE 44 H 0.07 0.42 -0.26 -0.55 8.25 7.92 2juaA4 ILE 44 HA 0.13 0.00 0.35 -0.75 4.18 3.91 2juaA4 ILE 44 HB 0.01 0.21 0.11 -0.04 1.89 2.18 2juaA4 ILE 44 HG12 -0.01 -0.03 -0.07 -0.04 1.49 1.34 2juaA4 ILE 44 HG13 0.03 -0.03 -0.08 -0.04 1.21 1.09 2juaA4 ILE 44 HG23 0.01 -0.02 -0.21 -0.04 0.93 0.68 2juaA4 ILE 44 HD13 0.04 0.01 -0.15 -0.04 0.88 0.73 2juaA4 HIS 45 H 0.11 0.58 -0.10 -0.55 8.41 8.45 2juaA4 HIS 45 HA 0.08 -0.06 0.36 -0.75 4.63 4.26 2juaA4 HIS 45 HB2 0.04 0.14 0.18 -0.04 3.26 3.58 2juaA4 HIS 45 HB3 0.04 0.03 -0.02 -0.04 3.20 3.21 2juaA4 HIS 45 HD2 0.02 0.03 -0.02 -0.04 6.97 6.95 2juaA4 HIS 45 HE1 0.03 -0.00 0.02 -0.04 7.75 7.75 2juaA4 ASP 46 H 0.17 0.42 -0.76 -0.55 8.40 7.69 2juaA4 ASP 46 HA 0.08 0.02 0.64 -0.75 4.63 4.62 2juaA4 ASP 46 HB2 0.10 0.20 0.18 -0.04 2.71 3.15 2juaA4 ASP 46 HB3 0.08 -0.09 0.08 -0.04 2.70 2.73 2juaA4 PHE 47 H 0.27 0.81 -0.23 -0.55 8.34 8.64 2juaA4 PHE 47 HA 0.08 -0.05 0.52 -0.75 4.62 4.42 2juaA4 PHE 47 HB2 0.07 0.01 0.10 -0.04 3.15 3.28 2juaA4 PHE 47 HB3 0.09 0.02 0.07 -0.04 3.06 3.19 2juaA4 PHE 47 HD2 0.10 -0.05 -0.15 -0.04 7.28 7.14 2juaA4 PHE 47 HE2 0.00 0.02 -0.09 -0.04 7.38 7.27 2juaA4 PHE 47 HZ 0.03 0.16 0.06 -0.04 7.32 7.53 2juaA4 MET 48 H 0.20 0.29 -0.31 -0.55 8.47 8.11 2juaA4 MET 48 HA 0.15 0.06 0.53 -0.75 4.52 4.50 2juaA4 MET 48 HB2 0.10 0.09 0.05 -0.04 2.15 2.35 2juaA4 MET 48 HB3 0.12 -0.05 0.02 -0.04 2.03 2.08 2juaA4 MET 48 HG2 0.26 -0.10 -0.04 -0.04 2.63 2.70 2juaA4 MET 48 HG3 0.24 0.25 0.13 -0.04 2.56 3.15 2juaA4 MET 48 HE3 0.24 0.05 0.05 -0.04 2.10 2.40 2juaA4 GLN 49 H 0.04 0.20 -0.02 -0.55 8.47 8.14 2juaA4 GLN 49 HA -0.06 0.18 0.59 -0.75 4.36 4.32 2juaA4 GLN 49 HB2 -0.03 0.03 0.04 -0.04 2.15 2.15 2juaA4 GLN 49 HB3 -0.02 0.01 0.10 -0.04 2.02 2.08 2juaA4 GLN 49 HG2 -0.00 0.03 0.08 -0.04 2.40 2.46 2juaA4 GLN 49 HG3 0.03 -0.07 0.24 -0.04 2.39 2.55 2juaA4 GLN 49 HE21 -0.02 -0.02 -0.16 -0.04 6.97 6.73 2juaA4 GLN 49 HE22 -0.02 -0.00 -0.16 -0.04 7.69 7.47 2juaA4 GLY 50 H -0.02 0.31 -0.14 -0.55 8.43 8.03 2juaA4 GLY 50 HA2 -0.05 0.03 0.34 -0.51 4.01 3.83 2juaA4 GLY 50 HA3 -0.07 0.03 0.41 -0.51 4.01 3.87 2juaA4 GLY 51 H -0.13 0.01 -1.86 -0.55 8.43 5.90 2juaA4 GLY 51 HA2 -0.16 0.06 0.32 -0.51 4.01 3.73 2juaA4 GLY 51 HA3 -0.10 0.04 0.36 -0.51 4.01 3.81 2juaA4 GLY 52 H -0.20 0.35 -1.34 -0.55 8.43 6.70 2juaA4 GLY 52 HA2 -0.54 0.03 0.26 -0.51 4.01 3.25 2juaA4 GLY 52 HA3 -0.12 0.15 0.61 -0.51 4.01 4.14 2juaA4 SER 53 H -0.29 0.18 0.03 -0.55 8.46 7.83 2juaA4 SER 53 HA -0.00 0.23 0.63 -0.75 4.49 4.59 2juaA4 SER 53 HB2 0.08 -0.08 0.24 -0.04 3.95 4.16 2juaA4 SER 53 HB3 0.03 0.03 0.24 -0.04 3.93 4.19 2juaA4 GLY 54 H 0.06 0.70 -0.58 -0.55 8.43 8.06 2juaA4 GLY 54 HA2 0.28 -0.04 0.27 -0.51 4.01 4.02 2juaA4 GLY 54 HA3 0.14 0.19 0.29 -0.51 4.01 4.12 2juaA4 GLY 55 H 0.07 -0.10 -1.34 -0.55 8.43 6.50 2juaA4 GLY 55 HA2 0.05 0.16 0.64 -0.51 4.01 4.35 2juaA4 GLY 55 HA3 0.04 0.04 0.23 -0.51 4.01 3.81 2juaA4 LYS 56 H 0.08 0.55 0.20 -0.55 8.42 8.71 2juaA4 LYS 56 HA 0.05 0.16 0.67 -0.75 4.32 4.45 2juaA4 LYS 56 HB2 0.07 -0.01 0.21 -0.04 1.87 2.10 2juaA4 LYS 56 HB3 0.08 0.00 0.01 -0.04 1.79 1.84 2juaA4 LYS 56 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 2juaA4 LYS 56 HG3 0.04 0.02 0.05 -0.04 1.46 1.53 2juaA4 LYS 56 HD2 0.05 0.00 0.05 -0.04 1.69 1.75 2juaA4 LYS 56 HD3 0.04 -0.02 0.12 -0.04 1.68 1.78 2juaA4 LYS 56 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 2juaA4 LYS 56 HE3 0.02 0.00 0.02 -0.04 2.99 3.00 2juaA4 LEU 57 H 0.15 0.44 -0.12 -0.55 8.37 8.31 2juaA4 LEU 57 HA 0.10 0.08 0.44 -0.75 4.35 4.21 2juaA4 LEU 57 HB2 0.31 0.04 -0.06 -0.04 1.64 1.89 2juaA4 LEU 57 HB3 0.09 0.02 0.01 -0.04 1.64 1.72 2juaA4 LEU 57 HG -0.01 -0.01 -0.11 -0.04 1.64 1.47 2juaA4 LEU 57 HD13 -0.58 0.01 -0.18 -0.04 0.93 0.14 2juaA4 LEU 57 HD23 -0.02 -0.02 -0.30 -0.04 0.89 0.51 2juaA4 GLN 58 H 0.08 0.34 -0.13 -0.55 8.47 8.21 2juaA4 GLN 58 HA 0.04 -0.03 0.25 -0.75 4.36 3.87 2juaA4 GLN 58 HB2 0.04 0.12 0.00 -0.04 2.15 2.28 2juaA4 GLN 58 HB3 0.03 -0.01 0.10 -0.04 2.02 2.09 2juaA4 GLN 58 HG2 0.06 0.17 0.16 -0.04 2.40 2.75 2juaA4 GLN 58 HG3 0.04 0.03 0.06 -0.04 2.39 2.48 2juaA4 GLN 58 HE21 -0.04 -0.03 -0.01 -0.04 6.97 6.85 2juaA4 GLN 58 HE22 -0.01 0.04 0.02 -0.04 7.69 7.71 2juaA4 GLU 59 H 0.06 -0.06 -2.05 -0.55 8.60 5.99 2juaA4 GLU 59 HA 0.04 0.09 0.52 -0.75 4.29 4.18 2juaA4 GLU 59 HB2 0.04 0.08 0.06 -0.04 2.09 2.24 2juaA4 GLU 59 HB3 0.04 0.06 0.14 -0.04 1.99 2.18 2juaA4 GLU 59 HG2 0.03 -0.02 0.02 -0.04 2.34 2.33 2juaA4 GLU 59 HG3 0.02 -0.07 0.04 -0.04 2.34 2.29 2juaA4 MET 60 H 0.05 0.45 0.19 -0.55 8.47 8.62 2juaA4 MET 60 HA 0.03 0.04 0.52 -0.75 4.52 4.36 2juaA4 MET 60 HB2 0.05 -0.10 0.12 -0.04 2.15 2.17 2juaA4 MET 60 HB3 0.05 0.10 0.18 -0.04 2.03 2.32 2juaA4 MET 60 HG2 0.06 -0.04 0.02 -0.04 2.63 2.63 2juaA4 MET 60 HG3 0.06 0.30 0.17 -0.04 2.56 3.05 2juaA4 MET 60 HE3 0.04 0.00 -0.12 -0.04 2.10 1.98 2juaA4 MET 61 H 0.07 0.44 -0.43 -0.55 8.47 8.01 2juaA4 MET 61 HA 0.20 -0.04 0.23 -0.75 4.52 4.15 2juaA4 MET 61 HB2 0.08 -0.06 -0.02 -0.04 2.15 2.11 2juaA4 MET 61 HB3 0.07 0.27 -0.04 -0.04 2.03 2.29 2juaA4 MET 61 HG2 0.29 -0.06 -0.02 -0.04 2.63 2.80 2juaA4 MET 61 HG3 0.01 -0.03 -0.03 -0.04 2.56 2.48 2juaA4 MET 61 HE3 -0.10 -0.01 -0.06 -0.04 2.10 1.88 2juaA4 LYS 62 H 0.08 0.33 -0.69 -0.55 8.42 7.59 2juaA4 LYS 62 HA 0.11 0.04 0.38 -0.75 4.32 4.10 2juaA4 LYS 62 HB2 0.04 0.19 0.15 -0.04 1.87 2.21 2juaA4 LYS 62 HB3 0.03 -0.03 -0.02 -0.04 1.79 1.74 2juaA4 LYS 62 HG2 0.04 -0.03 0.01 -0.04 1.46 1.45 2juaA4 LYS 62 HG3 0.05 -0.01 -0.00 -0.04 1.46 1.45 2juaA4 LYS 62 HD2 0.03 0.09 0.07 -0.04 1.69 1.83 2juaA4 LYS 62 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 2juaA4 LYS 62 HE2 0.02 -0.00 0.01 -0.04 2.99 2.97 2juaA4 LYS 62 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 2juaA4 GLU 63 H 0.03 0.18 0.03 -0.55 8.60 8.30 2juaA4 GLU 63 HA -0.05 0.01 0.38 -0.75 4.29 3.87 2juaA4 GLU 63 HB2 -0.04 0.03 0.19 -0.04 2.09 2.23 2juaA4 GLU 63 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 2juaA4 GLU 63 HG2 -0.08 0.19 0.07 -0.04 2.34 2.48 2juaA4 GLU 63 HG3 -0.08 -0.12 -0.09 -0.04 2.34 2.00 2juaA4 PHE 64 H 0.10 0.71 -0.17 -0.55 8.34 8.43 2juaA4 PHE 64 HA -0.20 -0.07 0.31 -0.75 4.62 3.91 2juaA4 PHE 64 HB2 -0.33 -0.05 -0.05 -0.04 3.15 2.68 2juaA4 PHE 64 HB3 -0.62 0.19 0.04 -0.04 3.06 2.63 2juaA4 PHE 64 HD2 -0.77 -0.01 -0.29 -0.04 7.28 6.17 2juaA4 PHE 64 HE2 -0.22 0.03 -0.15 -0.04 7.38 7.00 2juaA4 PHE 64 HZ -0.15 0.10 -0.15 -0.04 7.32 7.07 2juaA4 GLN 65 H 0.29 0.58 -0.29 -0.55 8.47 8.50 2juaA4 GLN 65 HA 0.45 -0.05 0.48 -0.75 4.36 4.48 2juaA4 GLN 65 HB2 0.47 0.11 0.15 -0.04 2.15 2.84 2juaA4 GLN 65 HB3 0.20 0.06 0.04 -0.04 2.02 2.29 2juaA4 GLN 65 HG2 0.14 -0.01 0.03 -0.04 2.40 2.53 2juaA4 GLN 65 HG3 0.27 -0.08 0.13 -0.04 2.39 2.66 2juaA4 GLN 65 HE21 -0.22 -0.00 -0.01 -0.04 6.97 6.69 2juaA4 GLN 65 HE22 0.11 -0.03 0.00 -0.04 7.69 7.73 2juaA4 GLN 66 H 0.10 0.65 -0.39 -0.55 8.47 8.28 2juaA4 GLN 66 HA 0.11 0.05 0.58 -0.75 4.36 4.34 2juaA4 GLN 66 HB2 0.04 0.10 0.24 -0.04 2.15 2.48 2juaA4 GLN 66 HB3 0.14 -0.08 0.06 -0.04 2.02 2.10 2juaA4 GLN 66 HG2 0.06 0.24 -0.14 -0.04 2.40 2.53 2juaA4 GLN 66 HG3 -0.02 -0.10 -0.13 -0.04 2.39 2.10 2juaA4 GLN 66 HE21 0.07 0.04 -0.11 -0.04 6.97 6.92 2juaA4 GLN 66 HE22 0.05 -0.02 -0.03 -0.04 7.69 7.65 2juaA4 VAL 67 H 0.05 0.50 -0.08 -0.55 8.24 8.17 2juaA4 VAL 67 HA 0.12 0.06 0.61 -0.75 4.13 4.17 2juaA4 VAL 67 HB -0.09 0.04 0.06 -0.04 2.12 2.09 2juaA4 VAL 67 HG13 0.09 -0.02 -0.00 -0.04 0.97 1.00 2juaA4 VAL 67 HG23 -0.00 0.02 -0.03 -0.04 0.95 0.90 2juaA4 LEU 68 H 0.02 0.51 0.05 -0.55 8.37 8.40 2juaA4 LEU 68 HA 0.12 -0.02 0.28 -0.75 4.35 3.99 2juaA4 LEU 68 HB2 0.22 0.05 0.06 -0.04 1.64 1.93 2juaA4 LEU 68 HB3 0.21 0.08 0.07 -0.04 1.64 1.95 2juaA4 LEU 68 HG 0.24 0.01 -0.06 -0.04 1.64 1.79 2juaA4 LEU 68 HD13 0.16 0.00 -0.35 -0.04 0.93 0.70 2juaA4 LEU 68 HD23 0.19 -0.03 0.01 -0.04 0.89 1.02 2juaA4 ASP 69 H 0.11 0.28 -0.60 -0.55 8.40 7.64 2juaA4 ASP 69 HA 0.05 0.04 0.44 -0.75 4.63 4.41 2juaA4 ASP 69 HB2 0.08 0.09 0.08 -0.04 2.71 2.92 2juaA4 ASP 69 HB3 0.07 0.08 0.00 -0.04 2.70 2.81 2juaA4 GLU 70 H 0.08 0.29 -0.21 -0.55 8.60 8.21 2juaA4 GLU 70 HA 0.05 0.02 0.45 -0.75 4.29 4.07 2juaA4 GLU 70 HB2 0.12 0.04 0.32 -0.04 2.09 2.53 2juaA4 GLU 70 HB3 0.17 -0.09 0.01 -0.04 1.99 2.04 2juaA4 GLU 70 HG2 0.09 0.16 0.14 -0.04 2.34 2.68 2juaA4 GLU 70 HG3 0.06 -0.04 0.04 -0.04 2.34 2.37 2juaA4 ILE 71 H 0.05 0.56 -0.01 -0.55 8.25 8.29 2juaA4 ILE 71 HA -0.44 -0.02 0.33 -0.75 4.18 3.29 2juaA4 ILE 71 HB -0.17 0.07 -0.11 -0.04 1.89 1.64 2juaA4 ILE 71 HG12 0.17 -0.08 0.02 -0.04 1.49 1.56 2juaA4 ILE 71 HG13 0.06 0.17 -0.24 -0.04 1.21 1.16 2juaA4 ILE 71 HG23 -0.76 -0.02 -0.02 -0.04 0.93 0.09 2juaA4 ILE 71 HD13 0.13 -0.02 -0.11 -0.04 0.88 0.85 2juaA4 LYS 72 H -0.14 0.37 -0.60 -0.55 8.42 7.50 2juaA4 LYS 72 HA -0.63 -0.04 0.33 -0.75 4.32 3.23 2juaA4 LYS 72 HB2 -0.05 0.24 0.18 -0.04 1.87 2.20 2juaA4 LYS 72 HB3 -0.07 0.15 0.13 -0.04 1.79 1.96 2juaA4 LYS 72 HG2 -0.13 -0.04 -0.10 -0.04 1.46 1.15 2juaA4 LYS 72 HG3 -0.11 -0.04 0.01 -0.04 1.46 1.28 2juaA4 LYS 72 HD2 0.00 -0.03 -0.04 -0.04 1.69 1.58 2juaA4 LYS 72 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2juaA4 LYS 72 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2juaA4 LYS 72 HE3 -0.04 0.03 -0.13 -0.04 2.99 2.81 2juaA4 GLN 73 H -0.09 0.51 -0.18 -0.55 8.47 8.16 2juaA4 GLN 73 HA -0.07 0.02 0.38 -0.75 4.36 3.93 2juaA4 GLN 73 HB2 -0.02 0.16 0.21 -0.04 2.15 2.46 2juaA4 GLN 73 HB3 -0.01 -0.06 -0.03 -0.04 2.02 1.88 2juaA4 GLN 73 HG2 0.00 -0.03 0.04 -0.04 2.40 2.37 2juaA4 GLN 73 HG3 -0.02 -0.03 0.10 -0.04 2.39 2.40 2juaA4 GLN 73 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 2juaA4 GLN 73 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 2juaA4 GLN 74 H -0.21 0.35 -0.53 -0.55 8.47 7.53 2juaA4 GLN 74 HA -0.12 -0.01 0.38 -0.75 4.36 3.85 2juaA4 GLN 74 HB2 -0.63 0.24 0.13 -0.04 2.15 1.85 2juaA4 GLN 74 HB3 -0.59 -0.16 -0.07 -0.04 2.02 1.16 2juaA4 GLN 74 HG2 -0.09 0.14 0.03 -0.04 2.40 2.44 2juaA4 GLN 74 HG3 -0.70 -0.06 -0.00 -0.04 2.39 1.58 2juaA4 GLN 74 HE21 0.62 -0.01 0.01 -0.04 6.97 7.56 2juaA4 GLN 74 HE22 0.54 -0.05 0.24 -0.04 7.69 8.37 2juaA4 LEU 75 H -0.29 0.50 -0.21 -0.55 8.37 7.81 2juaA4 LEU 75 HA -0.16 -0.12 0.25 -0.75 4.35 3.57 2juaA4 LEU 75 HB2 -0.24 0.37 0.13 -0.04 1.64 1.85 2juaA4 LEU 75 HB3 -0.11 -0.05 0.03 -0.04 1.64 1.48 2juaA4 LEU 75 HG -0.40 0.01 -0.04 -0.04 1.64 1.17 2juaA4 LEU 75 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.78 2juaA4 LEU 75 HD23 -0.45 0.04 -0.07 -0.04 0.89 0.36 2juaA4 GLN 76 H -0.10 0.22 -1.42 -0.55 8.47 6.63 2juaA4 GLN 76 HA -0.03 0.06 0.57 -0.75 4.36 4.20 2juaA4 GLN 76 HB2 -0.04 0.09 0.24 -0.04 2.15 2.41 2juaA4 GLN 76 HB3 -0.02 -0.08 0.19 -0.04 2.02 2.07 2juaA4 GLN 76 HG2 -0.04 -0.05 -0.05 -0.04 2.40 2.23 2juaA4 GLN 76 HG3 -0.06 0.16 0.04 -0.04 2.39 2.48 2juaA4 GLN 76 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.90 2juaA4 GLN 76 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 2juaA4 GLY 77 H -0.04 0.55 -0.19 -0.55 8.43 8.21 2juaA4 GLY 77 HA2 -0.01 0.08 0.37 -0.51 4.01 3.93 2juaA4 GLY 77 HA3 -0.02 -0.01 0.48 -0.51 4.01 3.95 2juaA4 GLY 78 H -0.01 0.17 0.13 -0.55 8.43 8.18 2juaA4 GLY 78 HA2 -0.02 0.11 0.54 -0.51 4.01 4.14 2juaA4 GLY 78 HA3 -0.01 0.07 0.44 -0.51 4.01 4.00 2juaA4 ASP 79 H -0.04 0.52 -0.98 -0.55 8.40 7.36 2juaA4 ASP 79 HA -0.05 0.33 0.77 -0.75 4.63 4.93 2juaA4 ASP 79 HB2 -0.12 0.17 -0.16 -0.04 2.71 2.56 2juaA4 ASP 79 HB3 -0.16 -0.13 0.07 -0.04 2.70 2.44 2juaA4 ASN 80 H -0.02 0.21 -0.30 -0.55 8.53 7.88 2juaA4 ASN 80 HA 0.07 0.06 0.35 -0.75 4.76 4.48 2juaA4 ASN 80 HB2 -0.02 0.02 0.12 -0.04 2.88 2.96 2juaA4 ASN 80 HB3 -0.01 0.06 0.14 -0.04 2.79 2.94 2juaA4 ASN 80 HD21 -0.02 0.03 0.04 -0.04 7.03 7.04 2juaA4 ASN 80 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.69 2juaA4 SER 81 H -0.00 -0.04 -1.38 -0.55 8.46 6.49 2juaA4 SER 81 HA 0.04 0.14 0.61 -0.75 4.49 4.52 2juaA4 SER 81 HB2 -0.03 0.07 0.13 -0.04 3.95 4.08 2juaA4 SER 81 HB3 0.28 0.04 0.02 -0.04 3.93 4.23 2juaA4 LEU 82 H 0.02 0.36 0.16 -0.55 8.37 8.36 2juaA4 LEU 82 HA 0.05 0.01 0.48 -0.75 4.35 4.13 2juaA4 LEU 82 HB2 -0.12 0.17 0.18 -0.04 1.64 1.83 2juaA4 LEU 82 HB3 -0.10 -0.05 -0.02 -0.04 1.64 1.44 2juaA4 LEU 82 HG -0.06 -0.05 0.02 -0.04 1.64 1.51 2juaA4 LEU 82 HD13 0.02 -0.02 -0.13 -0.04 0.93 0.76 2juaA4 LEU 82 HD23 -0.58 0.00 -0.04 -0.04 0.89 0.23 2juaA4 HIS 83 H 0.10 0.38 -0.38 -0.55 8.41 7.97 2juaA4 HIS 83 HA 0.11 0.00 0.22 -0.75 4.63 4.21 2juaA4 HIS 83 HB2 -0.01 -0.03 0.04 -0.04 3.26 3.22 2juaA4 HIS 83 HB3 0.01 0.11 -0.09 -0.04 3.20 3.18 2juaA4 HIS 83 HD2 -0.02 0.02 0.02 -0.04 6.97 6.94 2juaA4 HIS 83 HE1 0.02 -0.01 0.00 -0.04 7.75 7.73 2juaA4 ASN 84 H 0.11 0.40 -0.94 -0.55 8.53 7.55 2juaA4 ASN 84 HA 0.07 0.11 0.73 -0.75 4.76 4.92 2juaA4 ASN 84 HB2 0.03 0.03 0.08 -0.04 2.88 2.99 2juaA4 ASN 84 HB3 0.02 -0.05 0.08 -0.04 2.79 2.80 2juaA4 ASN 84 HD21 0.01 0.04 -0.01 -0.04 7.03 7.02 2juaA4 ASN 84 HD22 0.03 -0.02 -0.08 -0.04 7.74 7.64 2juaA4 VAL 85 H 0.06 0.22 0.20 -0.55 8.24 8.17 2juaA4 VAL 85 HA 0.02 0.11 0.73 -0.75 4.13 4.24 2juaA4 VAL 85 HB 0.05 -0.04 0.03 -0.04 2.12 2.12 2juaA4 VAL 85 HG13 0.06 -0.01 0.00 -0.04 0.97 0.98 2juaA4 VAL 85 HG23 0.04 0.12 -0.01 -0.04 0.95 1.05 2juaA4 HIS 86 H 0.08 0.44 0.30 -0.55 8.41 8.69 2juaA4 HIS 86 HA -0.06 -0.04 0.29 -0.75 4.63 4.08 2juaA4 HIS 86 HB2 -0.16 -0.04 -0.04 -0.04 3.26 2.98 2juaA4 HIS 86 HB3 -0.13 0.10 -0.33 -0.04 3.20 2.80 2juaA4 HIS 86 HD2 -0.08 -0.07 -0.04 -0.04 6.97 6.74 2juaA4 HIS 86 HE1 -0.13 0.02 -0.10 -0.04 7.75 7.50 2juaA4 GLU 87 H -0.05 0.24 -1.09 -0.55 8.60 7.16 2juaA4 GLU 87 HA -0.32 0.02 0.36 -0.75 4.29 3.59 2juaA4 GLU 87 HB2 0.00 0.36 0.03 -0.04 2.09 2.44 2juaA4 GLU 87 HB3 -0.01 0.10 -0.08 -0.04 1.99 1.95 2juaA4 GLU 87 HG2 -0.05 -0.11 0.12 -0.04 2.34 2.25 2juaA4 GLU 87 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.33 2juaA4 ASN 88 H -0.05 0.78 -0.37 -0.55 8.53 8.34 2juaA4 ASN 88 HA 0.01 0.04 0.50 -0.75 4.76 4.56 2juaA4 ASN 88 HB2 0.01 0.23 0.24 -0.04 2.88 3.33 2juaA4 ASN 88 HB3 0.04 -0.07 -0.01 -0.04 2.79 2.72 2juaA4 ASN 88 HD21 0.04 -0.07 0.10 -0.04 7.03 7.07 2juaA4 ASN 88 HD22 0.04 0.01 0.05 -0.04 7.74 7.80 2juaA4 ILE 89 H -0.03 0.27 -0.07 -0.55 8.25 7.87 2juaA4 ILE 89 HA 0.09 -0.01 0.24 -0.75 4.18 3.75 2juaA4 ILE 89 HB -0.06 0.15 0.07 -0.04 1.89 2.01 2juaA4 ILE 89 HG12 -0.07 -0.02 0.01 -0.04 1.49 1.36 2juaA4 ILE 89 HG13 -0.04 0.02 -0.04 -0.04 1.21 1.11 2juaA4 ILE 89 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.57 2juaA4 ILE 89 HD13 -0.36 -0.01 -0.05 -0.04 0.88 0.41 2juaA4 LYS 90 H -0.07 0.27 -0.50 -0.55 8.42 7.56 2juaA4 LYS 90 HA 0.23 -0.01 0.33 -0.75 4.32 4.12 2juaA4 LYS 90 HB2 -0.08 0.01 0.06 -0.04 1.87 1.82 2juaA4 LYS 90 HB3 -0.07 0.14 0.10 -0.04 1.79 1.92 2juaA4 LYS 90 HG2 -0.01 0.00 -0.25 -0.04 1.46 1.16 2juaA4 LYS 90 HG3 0.04 -0.04 -0.00 -0.04 1.46 1.41 2juaA4 LYS 90 HD2 -0.00 -0.02 -0.03 -0.04 1.69 1.60 2juaA4 LYS 90 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2juaA4 LYS 90 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2juaA4 LYS 90 HE3 -0.05 0.08 0.03 -0.04 2.99 3.01 2juaA4 GLU 91 H -0.02 0.41 -0.03 -0.55 8.60 8.41 2juaA4 GLU 91 HA -0.16 -0.00 0.44 -0.75 4.29 3.82 2juaA4 GLU 91 HB2 -0.03 0.06 0.23 -0.04 2.09 2.31 2juaA4 GLU 91 HB3 -0.19 -0.04 -0.00 -0.04 1.99 1.71 2juaA4 GLU 91 HG2 -0.08 -0.04 0.04 -0.04 2.34 2.21 2juaA4 GLU 91 HG3 -0.05 0.08 0.11 -0.04 2.34 2.45 2juaA4 ILE 92 H 0.05 0.88 0.01 -0.55 8.25 8.64 2juaA4 ILE 92 HA 0.21 -0.04 0.26 -0.75 4.18 3.86 2juaA4 ILE 92 HB 0.19 0.08 -0.26 -0.04 1.89 1.86 2juaA4 ILE 92 HG12 0.15 0.00 -0.04 -0.04 1.49 1.56 2juaA4 ILE 92 HG13 0.10 -0.04 -0.18 -0.04 1.21 1.05 2juaA4 ILE 92 HG23 0.26 -0.03 -0.12 -0.04 0.93 1.00 2juaA4 ILE 92 HD13 0.14 -0.01 -0.01 -0.04 0.88 0.96 2juaA4 PHE 93 H 0.16 0.39 -1.14 -0.55 8.34 7.20 2juaA4 PHE 93 HA -1.06 -0.07 0.46 -0.75 4.62 3.20 2juaA4 PHE 93 HB2 -0.06 0.29 0.23 -0.04 3.15 3.56 2juaA4 PHE 93 HB3 -0.24 -0.03 0.24 -0.04 3.06 3.00 2juaA4 PHE 93 HD2 -0.36 -0.05 -0.01 -0.04 7.28 6.81 2juaA4 PHE 93 HE2 -0.13 -0.06 -0.05 -0.04 7.38 7.10 2juaA4 PHE 93 HZ -0.05 0.28 0.07 -0.04 7.32 7.58 2juaA4 HIS 94 H 0.00 0.45 0.15 -0.55 8.41 8.46 2juaA4 HIS 94 HA -0.16 -0.04 0.39 -0.75 4.63 4.06 2juaA4 HIS 94 HB2 -0.19 0.04 0.16 -0.04 3.26 3.24 2juaA4 HIS 94 HB3 -0.17 0.05 0.03 -0.04 3.20 3.05 2juaA4 HIS 94 HD2 -0.17 0.02 0.02 -0.04 6.97 6.79 2juaA4 HIS 94 HE1 -0.13 0.02 -0.03 -0.04 7.75 7.57 2juaA4 HIS 95 H 0.03 0.24 -1.41 -0.55 8.41 6.72 2juaA4 HIS 95 HA 0.03 0.12 0.61 -0.75 4.63 4.64 2juaA4 HIS 95 HB2 0.04 0.18 0.04 -0.04 3.26 3.48 2juaA4 HIS 95 HB3 0.01 -0.09 -0.02 -0.04 3.20 3.06 2juaA4 HIS 95 HD2 0.03 -0.05 -0.20 -0.04 6.97 6.71 2juaA4 HIS 95 HE1 -0.02 -0.01 -0.09 -0.04 7.75 7.59 2juaA4 LEU 96 H 0.03 0.58 -0.01 -0.55 8.37 8.42 2juaA4 LEU 96 HA -0.08 0.09 0.67 -0.75 4.35 4.28 2juaA4 LEU 96 HB2 -0.05 0.20 0.20 -0.04 1.64 1.95 2juaA4 LEU 96 HB3 -0.10 -0.02 0.07 -0.04 1.64 1.54 2juaA4 LEU 96 HG -0.06 -0.01 -0.02 -0.04 1.64 1.51 2juaA4 LEU 96 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.74 2juaA4 LEU 96 HD23 -0.36 -0.02 -0.09 -0.04 0.89 0.38 2juaA4 GLU 97 H -0.08 0.40 0.08 -0.55 8.60 8.45 2juaA4 GLU 97 HA -0.10 0.01 0.27 -0.75 4.29 3.72 2juaA4 GLU 97 HB2 -0.21 0.01 0.08 -0.04 2.09 1.92 2juaA4 GLU 97 HB3 -0.30 0.05 0.03 -0.04 1.99 1.74 2juaA4 GLU 97 HG2 -0.15 0.05 -0.23 -0.04 2.34 1.97 2juaA4 GLU 97 HG3 -0.10 -0.04 0.11 -0.04 2.34 2.27 2juaA4 GLU 98 H 0.01 0.00 -1.65 -0.55 8.60 6.41 2juaA4 GLU 98 HA 0.06 0.09 0.58 -0.75 4.29 4.27 2juaA4 GLU 98 HB2 0.13 0.12 0.02 -0.04 2.09 2.32 2juaA4 GLU 98 HB3 0.06 0.17 -0.05 -0.04 1.99 2.13 2juaA4 GLU 98 HG2 0.04 -0.05 0.07 -0.04 2.34 2.35 2juaA4 GLU 98 HG3 0.04 0.00 -0.01 -0.04 2.34 2.33 2juaA4 LEU 99 H -0.07 0.63 0.03 -0.55 8.37 8.41 2juaA4 LEU 99 HA -0.07 0.08 0.57 -0.75 4.35 4.17 2juaA4 LEU 99 HB2 -0.19 0.08 0.20 -0.04 1.64 1.69 2juaA4 LEU 99 HB3 -0.17 -0.07 0.12 -0.04 1.64 1.47 2juaA4 LEU 99 HG -0.08 0.05 -0.03 -0.04 1.64 1.55 2juaA4 LEU 99 HD13 -0.06 0.00 -0.04 -0.04 0.93 0.79 2juaA4 LEU 99 HD23 -0.17 -0.03 0.05 -0.04 0.89 0.70 2juaA4 VAL 100 H -0.04 0.10 -0.76 -0.55 8.24 6.99 2juaA4 VAL 100 HA 0.24 0.21 0.85 -0.75 4.13 4.68 2juaA4 VAL 100 HB 0.08 -0.08 -0.01 -0.04 2.12 2.07 2juaA4 VAL 100 HG13 -0.31 0.00 -0.26 -0.04 0.97 0.35 2juaA4 VAL 100 HG23 0.04 0.03 -0.16 -0.04 0.95 0.81 2juaA4 HIS 101 H 0.10 0.23 -0.03 -0.55 8.41 8.17 2juaA4 HIS 101 HA 0.01 0.04 0.46 -0.75 4.63 4.39 2juaA4 HIS 101 HB2 -0.01 0.09 0.20 -0.04 3.26 3.49 2juaA4 HIS 101 HB3 0.01 -0.01 0.08 -0.04 3.20 3.23 2juaA4 HIS 101 HD2 -0.00 -0.02 0.05 -0.04 6.97 6.95 2juaA4 HIS 101 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 2juaA4 ARG 102 H 0.06 0.04 -0.47 -0.55 8.46 7.54 2juaA4 ARG 102 HA -0.04 0.18 0.52 -0.75 4.34 4.24 2juaA4 ARG 102 HB2 -0.00 0.01 0.02 -0.04 1.90 1.89 2juaA4 ARG 102 HB3 0.01 -0.01 0.03 -0.04 1.80 1.78 2juaA4 ARG 102 HG2 0.10 -0.10 -0.19 -0.04 1.67 1.44 2juaA4 ARG 102 HG3 0.04 0.33 0.10 -0.04 1.67 2.10 2juaA4 ARG 102 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 2juaA4 ARG 102 HD3 0.04 -0.02 -0.00 -0.04 3.22 3.21