============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 19 0.840 4.685 -4.027 6.993 -99.200 -91.000 TYR 42 0.840 -1.741 -0.138 11.557 -99.200 -91.000 PHE 53 1.000 5.649 5.192 9.139 -99.200 -91.000 TRP 80 1.040 5.832 -10.407 -7.516 -99.200 -91.000 TRP6 80 1.020 4.389 -11.893 -6.391 -99.200 -91.000 PHE 81 1.000 5.979 -2.006 -8.457 -99.200 -91.000 HIS 82 0.900 4.095 -5.589 -16.016 -99.200 -91.000 TYR 97 0.840 -3.338 -8.581 -3.957 -99.200 -91.000 HIS 103 0.900 -6.313 -13.286 6.790 -99.200 -91.000 HIS 104 0.900 -5.891 -21.580 3.738 -99.200 -91.000 HIS 105 0.900 -11.794 -17.299 9.516 -99.200 -91.000 HIS 106 0.900 -14.441 -22.082 3.484 -99.200 -91.000 HIS 107 0.900 -6.443 -25.550 9.147 -99.200 -91.000 HIS 108 0.900 -7.166 -25.954 1.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqoA4 MET 1 HA -0.04 0.05 0.15 -0.75 4.52 3.93 2jqoA4 MET 1 HB2 -0.02 0.02 0.04 -0.04 2.15 2.15 2jqoA4 MET 1 HB3 -0.02 -0.25 0.19 -0.04 2.03 1.91 2jqoA4 MET 1 HG2 -0.02 -0.00 -0.01 -0.04 2.63 2.56 2jqoA4 MET 1 HG3 -0.01 0.05 0.02 -0.04 2.56 2.57 2jqoA4 MET 1 HE3 -0.02 0.00 0.05 -0.04 2.10 2.09 2jqoA4 ASN 2 H -0.01 0.19 0.10 -0.55 8.53 8.25 2jqoA4 ASN 2 HA 0.00 0.11 0.26 -0.75 4.76 4.38 2jqoA4 ASN 2 HB2 0.01 0.02 0.21 -0.04 2.88 3.08 2jqoA4 ASN 2 HB3 -0.01 0.02 0.14 -0.04 2.79 2.90 2jqoA4 ASN 2 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2jqoA4 ASN 2 HD22 0.00 0.02 0.00 -0.04 7.74 7.72 2jqoA4 LYS 3 H -0.01 0.15 -0.87 -0.55 8.42 7.14 2jqoA4 LYS 3 HA 0.01 0.21 0.83 -0.75 4.32 4.61 2jqoA4 LYS 3 HB2 -0.01 0.00 -0.03 -0.04 1.87 1.79 2jqoA4 LYS 3 HB3 -0.00 0.02 0.11 -0.04 1.79 1.88 2jqoA4 LYS 3 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 2jqoA4 LYS 3 HG3 -0.00 -0.10 -0.14 -0.04 1.46 1.18 2jqoA4 LYS 3 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 2jqoA4 LYS 3 HD3 -0.00 0.01 -0.00 -0.04 1.68 1.64 2jqoA4 LYS 3 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2jqoA4 LYS 3 HE3 -0.00 -0.02 -0.03 -0.04 2.99 2.89 2jqoA4 ASN 4 H -0.00 0.28 -0.04 -0.55 8.53 8.22 2jqoA4 ASN 4 HA -0.01 0.06 0.30 -0.75 4.76 4.35 2jqoA4 ASN 4 HB2 0.01 0.22 0.04 -0.04 2.88 3.10 2jqoA4 ASN 4 HB3 0.00 -0.04 0.21 -0.04 2.79 2.93 2jqoA4 ASN 4 HD21 0.02 -0.00 0.01 -0.04 7.03 7.02 2jqoA4 ASN 4 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.70 2jqoA4 GLU 5 H -0.02 0.12 -0.14 -0.55 8.60 8.02 2jqoA4 GLU 5 HA -0.01 0.03 0.23 -0.75 4.29 3.78 2jqoA4 GLU 5 HB2 -0.02 0.07 -0.06 -0.04 2.09 2.04 2jqoA4 GLU 5 HB3 -0.02 0.09 0.04 -0.04 1.99 2.05 2jqoA4 GLU 5 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.28 2jqoA4 GLU 5 HG3 -0.01 -0.15 -0.18 -0.04 2.34 1.96 2jqoA4 GLN 6 H -0.02 0.10 0.18 -0.55 8.47 8.18 2jqoA4 GLN 6 HA -0.03 0.16 0.71 -0.75 4.36 4.45 2jqoA4 GLN 6 HB2 -0.02 0.05 0.12 -0.04 2.15 2.27 2jqoA4 GLN 6 HB3 -0.02 -0.06 0.16 -0.04 2.02 2.06 2jqoA4 GLN 6 HG2 -0.02 -0.01 -0.21 -0.04 2.40 2.12 2jqoA4 GLN 6 HG3 -0.02 0.02 0.05 -0.04 2.39 2.39 2jqoA4 GLN 6 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 2jqoA4 GLN 6 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2jqoA4 ASN 7 H -0.02 0.05 0.08 -0.55 8.53 8.09 2jqoA4 ASN 7 HA -0.02 0.17 0.81 -0.75 4.76 4.96 2jqoA4 ASN 7 HB2 -0.02 0.03 -0.03 -0.04 2.88 2.82 2jqoA4 ASN 7 HB3 -0.01 -0.02 0.08 -0.04 2.79 2.80 2jqoA4 ASN 7 HD21 -0.01 -0.03 -0.22 -0.04 7.03 6.73 2jqoA4 ASN 7 HD22 -0.01 0.02 -0.12 -0.04 7.74 7.59 2jqoA4 GLY 8 H -0.02 0.18 -0.08 -0.55 8.43 7.96 2jqoA4 GLY 8 HA2 -0.02 0.03 0.30 -0.51 4.01 3.81 2jqoA4 GLY 8 HA3 -0.02 0.18 0.63 -0.51 4.01 4.29 2jqoA4 ASP 9 H -0.04 0.15 -0.10 -0.55 8.40 7.87 2jqoA4 ASP 9 HA -0.02 0.22 0.70 -0.75 4.63 4.78 2jqoA4 ASP 9 HB2 -0.07 -0.02 0.18 -0.04 2.71 2.76 2jqoA4 ASP 9 HB3 -0.06 -0.04 0.09 -0.04 2.70 2.66 2jqoA4 GLU 10 H -0.07 0.17 0.10 -0.55 8.60 8.26 2jqoA4 GLU 10 HA -0.06 0.05 0.28 -0.75 4.29 3.79 2jqoA4 GLU 10 HB2 -0.03 0.24 0.00 -0.04 2.09 2.26 2jqoA4 GLU 10 HB3 -0.03 -0.01 0.19 -0.04 1.99 2.09 2jqoA4 GLU 10 HG2 -0.04 0.04 0.04 -0.04 2.34 2.34 2jqoA4 GLU 10 HG3 -0.04 -0.11 -0.16 -0.04 2.34 1.99 2jqoA4 THR 11 H -0.04 -0.07 -0.63 -0.55 8.28 6.98 2jqoA4 THR 11 HA -0.02 0.12 0.62 -0.75 4.39 4.36 2jqoA4 THR 11 HB 0.05 0.06 -0.09 -0.04 4.32 4.30 2jqoA4 THR 11 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.18 2jqoA4 LYS 12 H -0.01 0.14 0.14 -0.55 8.42 8.13 2jqoA4 LYS 12 HA -0.05 0.04 0.45 -0.75 4.32 4.01 2jqoA4 LYS 12 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 2jqoA4 LYS 12 HB3 0.01 -0.02 0.13 -0.04 1.79 1.86 2jqoA4 LYS 12 HG2 0.01 0.05 -0.20 -0.04 1.46 1.29 2jqoA4 LYS 12 HG3 -0.01 -0.00 0.03 -0.04 1.46 1.43 2jqoA4 LYS 12 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 2jqoA4 LYS 12 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2jqoA4 LYS 12 HE2 0.02 0.01 -0.04 -0.04 2.99 2.93 2jqoA4 LYS 12 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2jqoA4 MET 13 H -0.06 0.15 0.19 -0.55 8.47 8.21 2jqoA4 MET 13 HA 0.11 0.23 0.90 -0.75 4.52 5.01 2jqoA4 MET 13 HB2 -0.05 -0.04 -0.07 -0.04 2.15 1.96 2jqoA4 MET 13 HB3 0.04 -0.01 -0.12 -0.04 2.03 1.89 2jqoA4 MET 13 HG2 0.05 0.03 -0.32 -0.04 2.63 2.34 2jqoA4 MET 13 HG3 -0.05 0.20 -0.32 -0.04 2.56 2.35 2jqoA4 MET 13 HE3 -0.26 -0.04 -0.30 -0.04 2.10 1.45 2jqoA4 GLN 14 H -0.07 0.73 0.30 -0.55 8.47 8.88 2jqoA4 GLN 14 HA -0.04 0.06 0.55 -0.75 4.36 4.17 2jqoA4 GLN 14 HB2 -0.09 0.05 0.04 -0.04 2.15 2.11 2jqoA4 GLN 14 HB3 -0.73 -0.07 0.02 -0.04 2.02 1.19 2jqoA4 GLN 14 HG2 -0.29 0.07 -0.29 -0.04 2.40 1.85 2jqoA4 GLN 14 HG3 -0.07 -0.00 -0.01 -0.04 2.39 2.26 2jqoA4 GLN 14 HE21 0.06 0.06 -0.11 -0.04 6.97 6.94 2jqoA4 GLN 14 HE22 0.18 -0.03 -0.08 -0.04 7.69 7.72 2jqoA4 SER 15 H -0.01 0.14 0.22 -0.55 8.46 8.25 2jqoA4 SER 15 HA -0.37 0.24 0.62 -0.75 4.49 4.22 2jqoA4 SER 15 HB2 -0.02 -0.03 0.14 -0.04 3.95 4.00 2jqoA4 SER 15 HB3 -0.14 -0.01 -0.01 -0.04 3.93 3.73 2jqoA4 LEU 16 H -0.39 0.81 0.30 -0.55 8.37 8.55 2jqoA4 LEU 16 HA -0.08 0.11 0.80 -0.75 4.35 4.42 2jqoA4 LEU 16 HB2 -0.00 0.01 -0.30 -0.04 1.64 1.31 2jqoA4 LEU 16 HB3 0.15 -0.07 -0.01 -0.04 1.64 1.66 2jqoA4 LEU 16 HG 0.29 -0.05 -0.13 -0.04 1.64 1.72 2jqoA4 LEU 16 HD13 0.05 0.03 -0.32 -0.04 0.93 0.65 2jqoA4 LEU 16 HD23 0.05 -0.01 0.06 -0.04 0.89 0.94 2jqoA4 VAL 17 H -0.09 0.16 0.15 -0.55 8.24 7.91 2jqoA4 VAL 17 HA -0.21 0.08 1.07 -0.75 4.13 4.33 2jqoA4 VAL 17 HB -0.16 -0.05 0.09 -0.04 2.12 1.96 2jqoA4 VAL 17 HG13 -0.08 0.05 0.08 -0.04 0.97 0.98 2jqoA4 VAL 17 HG23 -0.25 0.01 -0.03 -0.04 0.95 0.64 2jqoA4 GLY 18 H -0.20 0.76 0.48 -0.55 8.43 8.92 2jqoA4 GLY 18 HA2 -0.06 0.38 0.84 -0.51 4.01 4.67 2jqoA4 GLY 18 HA3 -0.06 -0.07 0.18 -0.51 4.01 3.55 2jqoA4 TYR 19 H 0.14 0.85 0.33 -0.55 8.29 9.06 2jqoA4 TYR 19 HA -0.04 0.18 1.08 -0.75 4.56 5.02 2jqoA4 TYR 19 HB2 -0.10 -0.10 0.22 -0.04 3.06 3.04 2jqoA4 TYR 19 HB3 -0.02 0.07 -0.01 -0.04 2.98 2.99 2jqoA4 TYR 19 HD2 -0.05 0.27 -0.12 -0.04 7.15 7.21 2jqoA4 TYR 19 HE2 -0.04 0.02 0.05 -0.04 6.85 6.84 2jqoA4 VAL 20 H 0.02 0.58 0.26 -0.55 8.24 8.55 2jqoA4 VAL 20 HA 0.03 0.09 0.58 -0.75 4.13 4.07 2jqoA4 VAL 20 HB 0.01 0.05 0.26 -0.04 2.12 2.40 2jqoA4 VAL 20 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.65 2jqoA4 VAL 20 HG23 -0.06 -0.00 -0.09 -0.04 0.95 0.75 2jqoA4 VAL 21 H 0.05 0.47 0.40 -0.55 8.24 8.62 2jqoA4 VAL 21 HA 0.28 0.05 0.85 -0.75 4.13 4.56 2jqoA4 VAL 21 HB -0.01 0.03 -0.00 -0.04 2.12 2.10 2jqoA4 VAL 21 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.75 2jqoA4 VAL 21 HG23 -0.03 0.04 0.02 -0.04 0.95 0.94 2jqoA4 LEU 22 H 0.04 0.41 0.26 -0.55 8.37 8.53 2jqoA4 LEU 22 HA 0.05 0.23 0.99 -0.75 4.35 4.86 2jqoA4 LEU 22 HB2 0.02 -0.06 0.17 -0.04 1.64 1.73 2jqoA4 LEU 22 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 2jqoA4 LEU 22 HG 0.03 -0.02 -0.28 -0.04 1.64 1.34 2jqoA4 LEU 22 HD13 0.02 -0.01 -0.06 -0.04 0.93 0.84 2jqoA4 LEU 22 HD23 0.05 0.08 0.01 -0.04 0.89 0.98 2jqoA4 LYS 23 H 0.03 0.29 0.08 -0.55 8.42 8.26 2jqoA4 LYS 23 HA 0.02 0.15 1.01 -0.75 4.32 4.74 2jqoA4 LYS 23 HB2 0.01 0.03 -0.28 -0.04 1.87 1.59 2jqoA4 LYS 23 HB3 0.01 0.02 0.00 -0.04 1.79 1.79 2jqoA4 LYS 23 HG2 0.01 -0.01 -0.29 -0.04 1.46 1.13 2jqoA4 LYS 23 HG3 0.02 -0.08 -0.08 -0.04 1.46 1.28 2jqoA4 LYS 23 HD2 0.00 -0.07 -0.38 -0.04 1.69 1.20 2jqoA4 LYS 23 HD3 -0.00 -0.05 -0.20 -0.04 1.68 1.39 2jqoA4 LYS 23 HE2 0.01 -0.06 -0.07 -0.04 2.99 2.84 2jqoA4 LYS 23 HE3 -0.00 0.35 -0.01 -0.04 2.99 3.29 2jqoA4 ASP 24 H 0.02 0.66 0.24 -0.55 8.40 8.77 2jqoA4 ASP 24 HA 0.01 0.25 0.89 -0.75 4.63 5.03 2jqoA4 ASP 24 HB2 0.01 0.02 0.07 -0.04 2.71 2.77 2jqoA4 ASP 24 HB3 0.01 -0.03 0.21 -0.04 2.70 2.85 2jqoA4 ASN 25 H 0.02 0.09 -0.09 -0.55 8.53 8.01 2jqoA4 ASN 25 HA 0.03 0.07 0.21 -0.75 4.76 4.32 2jqoA4 ASN 25 HB2 0.01 0.22 -0.00 -0.04 2.88 3.07 2jqoA4 ASN 25 HB3 0.02 0.00 -0.08 -0.04 2.79 2.69 2jqoA4 ASN 25 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.92 2jqoA4 ASN 25 HD22 0.01 0.03 -0.07 -0.04 7.74 7.67 2jqoA4 GLU 26 H 0.02 0.67 0.05 -0.55 8.60 8.80 2jqoA4 GLU 26 HA 0.02 0.20 0.59 -0.75 4.29 4.35 2jqoA4 GLU 26 HB2 0.01 0.05 0.08 -0.04 2.09 2.19 2jqoA4 GLU 26 HB3 0.01 -0.01 0.04 -0.04 1.99 1.99 2jqoA4 GLU 26 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2jqoA4 GLU 26 HG3 0.01 0.03 -0.01 -0.04 2.34 2.33 2jqoA4 ARG 27 H 0.02 0.11 -0.21 -0.55 8.46 7.83 2jqoA4 ARG 27 HA 0.02 0.19 0.95 -0.75 4.34 4.74 2jqoA4 ARG 27 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.78 2jqoA4 ARG 27 HB3 0.01 0.08 -0.04 -0.04 1.80 1.81 2jqoA4 ARG 27 HG2 0.01 0.05 -0.15 -0.04 1.67 1.54 2jqoA4 ARG 27 HG3 0.01 -0.07 -0.16 -0.04 1.67 1.41 2jqoA4 ARG 27 HD2 0.01 0.02 -0.07 -0.04 3.22 3.14 2jqoA4 ARG 27 HD3 0.01 -0.01 -0.06 -0.04 3.22 3.11 2jqoA4 ALA 28 H 0.02 0.67 0.23 -0.55 8.40 8.77 2jqoA4 ALA 28 HA 0.02 0.15 0.84 -0.75 4.34 4.60 2jqoA4 ALA 28 HB3 0.03 0.01 -0.09 -0.04 1.41 1.32 2jqoA4 ILE 29 H 0.02 0.65 0.25 -0.55 8.25 8.62 2jqoA4 ILE 29 HA 0.01 0.20 1.09 -0.75 4.18 4.72 2jqoA4 ILE 29 HB 0.01 -0.08 0.19 -0.04 1.89 1.97 2jqoA4 ILE 29 HG12 0.01 0.06 -0.11 -0.04 1.49 1.40 2jqoA4 ILE 29 HG13 0.01 -0.08 -0.21 -0.04 1.21 0.90 2jqoA4 ILE 29 HG23 0.00 0.01 -0.19 -0.04 0.93 0.72 2jqoA4 ILE 29 HD13 0.01 0.00 -0.08 -0.04 0.88 0.78 2jqoA4 LEU 30 H 0.00 0.81 0.38 -0.55 8.37 9.02 2jqoA4 LEU 30 HA 0.01 0.32 1.05 -0.75 4.35 4.99 2jqoA4 LEU 30 HB2 0.01 0.03 -0.00 -0.04 1.64 1.64 2jqoA4 LEU 30 HB3 0.01 -0.06 -0.14 -0.04 1.64 1.40 2jqoA4 LEU 30 HG 0.01 0.03 -0.21 -0.04 1.64 1.43 2jqoA4 LEU 30 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.71 2jqoA4 LEU 30 HD23 0.01 0.00 -0.45 -0.04 0.89 0.41 2jqoA4 ILE 31 H 0.03 0.44 0.35 -0.55 8.25 8.52 2jqoA4 ILE 31 HA -0.04 0.42 1.08 -0.75 4.18 4.88 2jqoA4 ILE 31 HB -0.16 -0.09 0.10 -0.04 1.89 1.70 2jqoA4 ILE 31 HG12 -0.26 0.07 -0.09 -0.04 1.49 1.17 2jqoA4 ILE 31 HG13 -0.18 -0.03 -0.09 -0.04 1.21 0.87 2jqoA4 ILE 31 HG23 -0.36 -0.02 -0.18 -0.04 0.93 0.33 2jqoA4 ILE 31 HD13 -0.81 0.00 -0.07 -0.04 0.88 -0.03 2jqoA4 THR 32 H 0.01 0.78 0.31 -0.55 8.28 8.84 2jqoA4 THR 32 HA 0.03 0.22 0.55 -0.75 4.39 4.44 2jqoA4 THR 32 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 2jqoA4 THR 32 HG23 0.03 0.03 0.04 -0.04 1.22 1.29 2jqoA4 ASP 33 H 0.05 0.21 0.03 -0.55 8.40 8.14 2jqoA4 ASP 33 HA 0.53 0.02 0.37 -0.75 4.63 4.78 2jqoA4 ASP 33 HB2 0.12 0.22 -0.02 -0.04 2.71 2.99 2jqoA4 ASP 33 HB3 0.07 0.01 -0.03 -0.04 2.70 2.71 2jqoA4 THR 34 H -0.24 0.06 0.09 -0.55 8.28 7.65 2jqoA4 THR 34 HA -0.03 0.18 0.29 -0.75 4.39 4.08 2jqoA4 THR 34 HB -0.38 -0.03 -0.13 -0.04 4.32 3.74 2jqoA4 THR 34 HG23 0.10 0.02 0.04 -0.04 1.22 1.34 2jqoA4 LYS 35 H 0.01 -0.00 0.07 -0.55 8.42 7.94 2jqoA4 LYS 35 HA 0.10 -0.01 0.33 -0.75 4.32 3.99 2jqoA4 LYS 35 HB2 -0.00 0.17 0.06 -0.04 1.87 2.06 2jqoA4 LYS 35 HB3 0.02 0.03 0.16 -0.04 1.79 1.96 2jqoA4 LYS 35 HG2 0.03 -0.05 -0.16 -0.04 1.46 1.23 2jqoA4 LYS 35 HG3 0.02 0.03 -0.03 -0.04 1.46 1.45 2jqoA4 LYS 35 HD2 0.06 0.04 0.02 -0.04 1.69 1.77 2jqoA4 LYS 35 HD3 0.10 -0.08 0.07 -0.04 1.68 1.73 2jqoA4 LYS 35 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 2jqoA4 LYS 35 HE3 0.04 0.01 -0.01 -0.04 2.99 2.99 2jqoA4 ALA 36 H -0.42 -0.08 -0.10 -0.55 8.40 7.26 2jqoA4 ALA 36 HA -0.26 0.00 0.31 -0.75 4.34 3.64 2jqoA4 ALA 36 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 2jqoA4 PRO 37 HA -0.13 0.10 0.35 -0.51 4.44 4.26 2jqoA4 PRO 37 HB2 -0.41 0.06 -0.03 -0.04 2.28 1.85 2jqoA4 PRO 37 HB3 -0.42 0.01 0.04 -0.04 2.02 1.62 2jqoA4 PRO 37 HG2 -0.38 0.08 -0.07 -0.04 2.03 1.62 2jqoA4 PRO 37 HG3 -0.55 0.02 -0.03 -0.04 2.03 1.43 2jqoA4 PRO 37 HD2 -0.35 0.11 0.11 -0.04 3.68 3.50 2jqoA4 PRO 37 HD3 -0.80 -0.01 -0.00 -0.04 3.65 2.80 2jqoA4 GLY 38 H -0.02 0.05 0.16 -0.55 8.43 8.08 2jqoA4 GLY 38 HA2 0.08 0.30 0.66 -0.51 4.01 4.53 2jqoA4 GLY 38 HA3 0.05 -0.00 0.37 -0.51 4.01 3.91 2jqoA4 LYS 39 H 0.09 0.23 0.18 -0.55 8.42 8.37 2jqoA4 LYS 39 HA 0.31 0.16 0.34 -0.75 4.32 4.38 2jqoA4 LYS 39 HB2 0.05 0.07 0.14 -0.04 1.87 2.09 2jqoA4 LYS 39 HB3 0.06 -0.01 0.07 -0.04 1.79 1.87 2jqoA4 LYS 39 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.41 2jqoA4 LYS 39 HG3 0.01 0.06 0.04 -0.04 1.46 1.54 2jqoA4 LYS 39 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 2jqoA4 LYS 39 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2jqoA4 LYS 39 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 2jqoA4 LYS 39 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 2jqoA4 GLU 40 H 0.07 0.06 -0.24 -0.55 8.60 7.94 2jqoA4 GLU 40 HA 0.05 0.14 0.43 -0.75 4.29 4.16 2jqoA4 GLU 40 HB2 0.03 0.04 0.07 -0.04 2.09 2.19 2jqoA4 GLU 40 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2jqoA4 GLU 40 HG2 0.01 0.02 -0.21 -0.04 2.34 2.12 2jqoA4 GLU 40 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2jqoA4 ASP 41 H 0.04 0.15 -0.36 -0.55 8.40 7.67 2jqoA4 ASP 41 HA 0.03 0.08 0.47 -0.75 4.63 4.45 2jqoA4 ASP 41 HB2 -0.21 0.18 0.07 -0.04 2.71 2.71 2jqoA4 ASP 41 HB3 0.02 0.03 0.03 -0.04 2.70 2.73 2jqoA4 TYR 42 H 0.08 0.26 -0.28 -0.55 8.29 7.80 2jqoA4 TYR 42 HA 0.01 0.08 0.49 -0.75 4.56 4.39 2jqoA4 TYR 42 HB2 0.00 0.07 0.09 -0.04 3.06 3.18 2jqoA4 TYR 42 HB3 0.00 0.01 0.04 -0.04 2.98 2.99 2jqoA4 TYR 42 HD2 -0.01 0.02 -0.15 -0.04 7.15 6.97 2jqoA4 TYR 42 HE2 -0.03 0.05 -0.14 -0.04 6.85 6.69 2jqoA4 ASN 43 H 0.10 0.09 -0.57 -0.55 8.53 7.60 2jqoA4 ASN 43 HA 0.06 0.07 0.59 -0.75 4.76 4.73 2jqoA4 ASN 43 HB2 0.04 0.12 0.16 -0.04 2.88 3.17 2jqoA4 ASN 43 HB3 0.03 -0.08 0.02 -0.04 2.79 2.72 2jqoA4 ASN 43 HD21 0.03 -0.06 -0.02 -0.04 7.03 6.95 2jqoA4 ASN 43 HD22 0.04 -0.06 -0.13 -0.04 7.74 7.55 2jqoA4 LEU 44 H 0.04 0.21 -0.29 -0.55 8.37 7.78 2jqoA4 LEU 44 HA 0.02 -0.06 0.43 -0.75 4.35 3.98 2jqoA4 LEU 44 HB2 0.03 0.21 0.06 -0.04 1.64 1.89 2jqoA4 LEU 44 HB3 0.01 -0.15 -0.04 -0.04 1.64 1.42 2jqoA4 LEU 44 HG 0.02 0.31 0.13 -0.04 1.64 2.06 2jqoA4 LEU 44 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.80 2jqoA4 LEU 44 HD23 -0.00 -0.03 -0.03 -0.04 0.89 0.79 2jqoA4 SER 45 H 0.01 0.03 0.17 -0.55 8.46 8.12 2jqoA4 SER 45 HA 0.02 0.27 0.54 -0.75 4.49 4.57 2jqoA4 SER 45 HB2 0.01 -0.12 0.11 -0.04 3.95 3.90 2jqoA4 SER 45 HB3 0.01 -0.06 0.16 -0.04 3.93 4.00 2jqoA4 GLU 46 H 0.02 0.21 0.13 -0.55 8.60 8.41 2jqoA4 GLU 46 HA 0.02 0.13 0.29 -0.75 4.29 3.98 2jqoA4 GLU 46 HB2 0.02 0.07 0.11 -0.04 2.09 2.24 2jqoA4 GLU 46 HB3 0.01 -0.05 0.12 -0.04 1.99 2.03 2jqoA4 GLU 46 HG2 0.01 0.01 -0.27 -0.04 2.34 2.06 2jqoA4 GLU 46 HG3 0.01 0.02 -0.03 -0.04 2.34 2.30 2jqoA4 GLY 47 H 0.01 0.09 -0.16 -0.55 8.43 7.83 2jqoA4 GLY 47 HA2 0.01 0.13 0.35 -0.51 4.01 3.99 2jqoA4 GLY 47 HA3 0.00 0.07 0.26 -0.51 4.01 3.84 2jqoA4 GLN 48 H 0.01 0.04 -0.31 -0.55 8.47 7.66 2jqoA4 GLN 48 HA -0.01 0.09 0.35 -0.75 4.36 4.03 2jqoA4 GLN 48 HB2 0.01 0.04 0.09 -0.04 2.15 2.25 2jqoA4 GLN 48 HB3 -0.01 0.05 0.03 -0.04 2.02 2.04 2jqoA4 GLN 48 HG2 -0.01 0.06 0.01 -0.04 2.40 2.43 2jqoA4 GLN 48 HG3 0.00 -0.10 0.05 -0.04 2.39 2.30 2jqoA4 GLN 48 HE21 -0.00 0.02 0.01 -0.04 6.97 6.95 2jqoA4 GLN 48 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 2jqoA4 LEU 49 H 0.02 0.75 -0.21 -0.55 8.37 8.38 2jqoA4 LEU 49 HA 0.09 0.02 0.40 -0.75 4.35 4.10 2jqoA4 LEU 49 HB2 0.04 0.17 -0.11 -0.04 1.64 1.71 2jqoA4 LEU 49 HB3 0.05 0.05 0.01 -0.04 1.64 1.71 2jqoA4 LEU 49 HG 0.16 -0.08 -0.17 -0.04 1.64 1.52 2jqoA4 LEU 49 HD13 0.09 0.05 -0.02 -0.04 0.93 1.01 2jqoA4 LEU 49 HD23 -0.02 0.00 -0.14 -0.04 0.89 0.69 2jqoA4 MET 50 H 0.03 0.61 -0.21 -0.55 8.47 8.35 2jqoA4 MET 50 HA 0.06 0.02 0.25 -0.75 4.52 4.09 2jqoA4 MET 50 HB2 0.02 0.01 0.05 -0.04 2.15 2.20 2jqoA4 MET 50 HB3 0.01 0.07 0.09 -0.04 2.03 2.16 2jqoA4 MET 50 HG2 0.01 0.00 -0.14 -0.04 2.63 2.47 2jqoA4 MET 50 HG3 0.02 -0.01 0.01 -0.04 2.56 2.54 2jqoA4 MET 50 HE3 0.01 -0.01 -0.08 -0.04 2.10 1.98 2jqoA4 ASN 51 H -0.00 0.44 -0.29 -0.55 8.53 8.13 2jqoA4 ASN 51 HA -0.02 0.05 0.45 -0.75 4.76 4.49 2jqoA4 ASN 51 HB2 -0.03 0.06 0.15 -0.04 2.88 3.02 2jqoA4 ASN 51 HB3 -0.04 -0.04 0.01 -0.04 2.79 2.68 2jqoA4 ASN 51 HD21 -0.01 0.61 0.03 -0.04 7.03 7.62 2jqoA4 ASN 51 HD22 -0.01 -0.09 -0.03 -0.04 7.74 7.57 2jqoA4 LYS 52 H -0.06 0.27 -0.47 -0.55 8.42 7.60 2jqoA4 LYS 52 HA -0.20 0.12 0.74 -0.75 4.32 4.23 2jqoA4 LYS 52 HB2 -0.22 0.01 0.08 -0.04 1.87 1.70 2jqoA4 LYS 52 HB3 -0.38 0.05 0.19 -0.04 1.79 1.62 2jqoA4 LYS 52 HG2 -1.20 -0.01 -0.21 -0.04 1.46 0.00 2jqoA4 LYS 52 HG3 -0.40 -0.01 0.04 -0.04 1.46 1.04 2jqoA4 LYS 52 HD2 -0.26 -0.01 -0.01 -0.04 1.69 1.37 2jqoA4 LYS 52 HD3 -0.58 -0.01 -0.01 -0.04 1.68 1.04 2jqoA4 LYS 52 HE2 -0.67 0.00 -0.03 -0.04 2.99 2.25 2jqoA4 LYS 52 HE3 -0.29 0.01 -0.01 -0.04 2.99 2.66 2jqoA4 PHE 53 H -0.01 0.73 0.10 -0.55 8.34 8.61 2jqoA4 PHE 53 HA -0.03 0.14 0.66 -0.75 4.62 4.64 2jqoA4 PHE 53 HB2 -0.04 0.12 0.08 -0.04 3.15 3.27 2jqoA4 PHE 53 HB3 -0.03 -0.12 0.10 -0.04 3.06 2.97 2jqoA4 PHE 53 HD2 -0.06 0.07 0.02 -0.04 7.28 7.27 2jqoA4 PHE 53 HE2 -0.10 0.01 -0.01 -0.04 7.38 7.24 2jqoA4 PHE 53 HZ -0.11 -0.05 -0.01 -0.04 7.32 7.12 2jqoA4 LYS 54 H -0.00 0.34 -0.78 -0.55 8.42 7.42 2jqoA4 LYS 54 HA 0.04 0.14 0.31 -0.75 4.32 4.05 2jqoA4 LYS 54 HB2 -0.00 0.18 0.08 -0.04 1.87 2.08 2jqoA4 LYS 54 HB3 0.00 -0.07 0.04 -0.04 1.79 1.72 2jqoA4 LYS 54 HG2 -0.00 -0.02 -0.00 -0.04 1.46 1.39 2jqoA4 LYS 54 HG3 0.01 -0.06 -0.09 -0.04 1.46 1.28 2jqoA4 LYS 54 HD2 0.02 -0.05 0.14 -0.04 1.69 1.75 2jqoA4 LYS 54 HD3 0.01 0.09 -0.03 -0.04 1.68 1.71 2jqoA4 LYS 54 HE2 0.01 -0.06 -0.05 -0.04 2.99 2.84 2jqoA4 LYS 54 HE3 0.01 0.01 -0.09 -0.04 2.99 2.87 2jqoA4 ASN 55 H 0.04 0.11 -0.28 -0.55 8.53 7.86 2jqoA4 ASN 55 HA 0.03 0.18 0.64 -0.75 4.76 4.85 2jqoA4 ASN 55 HB2 0.04 0.00 0.04 -0.04 2.88 2.91 2jqoA4 ASN 55 HB3 0.03 0.01 0.13 -0.04 2.79 2.91 2jqoA4 ASN 55 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 2jqoA4 ASN 55 HD22 0.01 0.01 0.02 -0.04 7.74 7.73 2jqoA4 ASN 56 H 0.09 0.45 -0.29 -0.55 8.53 8.23 2jqoA4 ASN 56 HA 0.05 0.20 0.93 -0.75 4.76 5.19 2jqoA4 ASN 56 HB2 0.16 0.04 0.08 -0.04 2.88 3.12 2jqoA4 ASN 56 HB3 0.03 -0.23 0.22 -0.04 2.79 2.77 2jqoA4 ASN 56 HD21 0.20 -0.00 0.03 -0.04 7.03 7.21 2jqoA4 ASN 56 HD22 0.09 0.01 -0.00 -0.04 7.74 7.79 2jqoA4 ILE 57 H 0.06 0.23 -0.06 -0.55 8.25 7.93 2jqoA4 ILE 57 HA 0.01 0.19 0.95 -0.75 4.18 4.57 2jqoA4 ILE 57 HB 0.07 -0.01 -0.04 -0.04 1.89 1.87 2jqoA4 ILE 57 HG12 0.01 -0.02 -0.34 -0.04 1.49 1.10 2jqoA4 ILE 57 HG13 0.01 0.00 -0.13 -0.04 1.21 1.06 2jqoA4 ILE 57 HG23 0.04 0.00 0.09 -0.04 0.93 1.02 2jqoA4 ILE 57 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.70 2jqoA4 VAL 58 H 0.00 0.83 0.37 -0.55 8.24 8.89 2jqoA4 VAL 58 HA -0.01 0.36 0.96 -0.75 4.13 4.69 2jqoA4 VAL 58 HB -0.00 -0.07 0.03 -0.04 2.12 2.04 2jqoA4 VAL 58 HG13 -0.06 -0.02 -0.32 -0.04 0.97 0.53 2jqoA4 VAL 58 HG23 0.01 0.01 -0.28 -0.04 0.95 0.64 2jqoA4 ILE 59 H -0.02 0.66 0.21 -0.55 8.25 8.55 2jqoA4 ILE 59 HA -0.00 0.12 1.03 -0.75 4.18 4.57 2jqoA4 ILE 59 HB -0.01 0.02 0.15 -0.04 1.89 2.01 2jqoA4 ILE 59 HG12 0.00 -0.06 -0.09 -0.04 1.49 1.30 2jqoA4 ILE 59 HG13 -0.00 0.05 -0.12 -0.04 1.21 1.10 2jqoA4 ILE 59 HG23 -0.00 -0.02 -0.16 -0.04 0.93 0.71 2jqoA4 ILE 59 HD13 0.00 0.01 -0.07 -0.04 0.88 0.77 2jqoA4 VAL 60 H -0.00 0.68 0.42 -0.55 8.24 8.79 2jqoA4 VAL 60 HA -0.04 0.14 0.95 -0.75 4.13 4.43 2jqoA4 VAL 60 HB 0.01 -0.02 0.12 -0.04 2.12 2.20 2jqoA4 VAL 60 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.78 2jqoA4 VAL 60 HG23 0.04 0.01 -0.08 -0.04 0.95 0.88 2jqoA4 GLY 61 H -0.02 0.53 0.31 -0.55 8.43 8.70 2jqoA4 GLY 61 HA2 0.01 0.18 0.91 -0.51 4.01 4.60 2jqoA4 GLY 61 HA3 -0.00 -0.02 0.40 -0.51 4.01 3.88 2jqoA4 LEU 62 H 0.02 0.67 0.29 -0.55 8.37 8.81 2jqoA4 LEU 62 HA 0.04 0.12 0.81 -0.75 4.35 4.56 2jqoA4 LEU 62 HB2 0.04 0.14 -0.13 -0.04 1.64 1.65 2jqoA4 LEU 62 HB3 0.06 0.06 0.19 -0.04 1.64 1.91 2jqoA4 LEU 62 HG 0.06 -0.06 -0.39 -0.04 1.64 1.20 2jqoA4 LEU 62 HD13 0.07 -0.03 -0.26 -0.04 0.93 0.67 2jqoA4 LEU 62 HD23 0.16 -0.00 -0.16 -0.04 0.89 0.85 2jqoA4 SER 63 H 0.01 -0.01 -0.36 -0.55 8.46 7.56 2jqoA4 SER 63 HA 0.01 0.10 0.27 -0.75 4.49 4.11 2jqoA4 SER 63 HB2 0.01 -0.00 -0.03 -0.04 3.95 3.88 2jqoA4 SER 63 HB3 0.01 0.04 0.05 -0.04 3.93 3.98 2jqoA4 GLU 64 H -0.00 0.05 -0.38 -0.55 8.60 7.72 2jqoA4 GLU 64 HA -0.00 0.09 0.47 -0.75 4.29 4.09 2jqoA4 GLU 64 HB2 -0.03 0.14 0.12 -0.04 2.09 2.28 2jqoA4 GLU 64 HB3 -0.02 0.00 0.02 -0.04 1.99 1.95 2jqoA4 GLU 64 HG2 0.00 -0.09 -0.07 -0.04 2.34 2.14 2jqoA4 GLU 64 HG3 -0.00 0.01 -0.07 -0.04 2.34 2.23 2jqoA4 ILE 65 H -0.03 0.10 -0.14 -0.55 8.25 7.63 2jqoA4 ILE 65 HA -0.03 0.08 0.64 -0.75 4.18 4.11 2jqoA4 ILE 65 HB -0.05 0.03 0.12 -0.04 1.89 1.95 2jqoA4 ILE 65 HG12 -0.16 0.05 -0.07 -0.04 1.49 1.27 2jqoA4 ILE 65 HG13 -0.15 0.03 -0.03 -0.04 1.21 1.03 2jqoA4 ILE 65 HG23 -0.03 -0.07 -0.14 -0.04 0.93 0.65 2jqoA4 ILE 65 HD13 -0.72 -0.00 -0.23 -0.04 0.88 -0.12 2jqoA4 ASP 66 H 0.00 0.24 0.19 -0.55 8.40 8.29 2jqoA4 ASP 66 HA 0.02 0.23 0.56 -0.75 4.63 4.69 2jqoA4 ASP 66 HB2 0.01 -0.02 0.17 -0.04 2.71 2.84 2jqoA4 ASP 66 HB3 0.01 0.12 0.05 -0.04 2.70 2.84 2jqoA4 ASN 67 H 0.04 0.09 -0.56 -0.55 8.53 7.56 2jqoA4 ASN 67 HA 0.04 0.22 0.85 -0.75 4.76 5.12 2jqoA4 ASN 67 HB2 0.07 0.01 0.07 -0.04 2.88 2.99 2jqoA4 ASN 67 HB3 0.06 0.00 0.19 -0.04 2.79 3.01 2jqoA4 ASN 67 HD21 0.02 0.04 -0.01 -0.04 7.03 7.04 2jqoA4 ASN 67 HD22 0.04 0.01 0.02 -0.04 7.74 7.76 2jqoA4 THR 68 H 0.06 0.31 -0.39 -0.55 8.28 7.70 2jqoA4 THR 68 HA 0.15 0.09 0.36 -0.75 4.39 4.24 2jqoA4 THR 68 HB 0.09 -0.06 0.11 -0.04 4.32 4.42 2jqoA4 THR 68 HG23 0.19 -0.01 -0.00 -0.04 1.22 1.36 2jqoA4 ASP 69 H 0.04 0.12 -0.37 -0.55 8.40 7.63 2jqoA4 ASP 69 HA 0.01 0.16 0.58 -0.75 4.63 4.63 2jqoA4 ASP 69 HB2 0.01 -0.02 0.02 -0.04 2.71 2.69 2jqoA4 ASP 69 HB3 0.01 0.02 -0.05 -0.04 2.70 2.63 2jqoA4 ASP 70 H 0.03 0.11 -0.34 -0.55 8.40 7.66 2jqoA4 ASP 70 HA -0.03 0.09 0.53 -0.75 4.63 4.47 2jqoA4 ASP 70 HB2 0.05 0.13 0.09 -0.04 2.71 2.93 2jqoA4 ASP 70 HB3 0.02 -0.04 -0.02 -0.04 2.70 2.63 2jqoA4 LEU 71 H 0.00 0.07 -0.50 -0.55 8.37 7.40 2jqoA4 LEU 71 HA -0.04 0.01 0.43 -0.75 4.35 3.99 2jqoA4 LEU 71 HB2 -0.01 0.22 0.01 -0.04 1.64 1.81 2jqoA4 LEU 71 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.47 2jqoA4 LEU 71 HG -0.03 -0.06 -0.00 -0.04 1.64 1.50 2jqoA4 LEU 71 HD13 0.03 0.00 -0.05 -0.04 0.93 0.87 2jqoA4 LEU 71 HD23 -0.39 -0.01 -0.09 -0.04 0.89 0.35 2jqoA4 LYS 72 H -0.02 0.12 0.12 -0.55 8.42 8.09 2jqoA4 LYS 72 HA -0.02 0.17 0.68 -0.75 4.32 4.39 2jqoA4 LYS 72 HB2 -0.07 0.09 -0.29 -0.04 1.87 1.57 2jqoA4 LYS 72 HB3 -0.02 -0.01 -0.17 -0.04 1.79 1.55 2jqoA4 LYS 72 HG2 -0.04 0.04 0.02 -0.04 1.46 1.44 2jqoA4 LYS 72 HG3 -0.05 0.04 0.07 -0.04 1.46 1.48 2jqoA4 LYS 72 HD2 -0.10 0.01 -0.06 -0.04 1.69 1.49 2jqoA4 LYS 72 HD3 -0.05 0.02 -0.07 -0.04 1.68 1.54 2jqoA4 LYS 72 HE2 -0.06 -0.03 -0.01 -0.04 2.99 2.85 2jqoA4 LYS 72 HE3 -0.05 0.01 0.01 -0.04 2.99 2.91 2jqoA4 ARG 73 H -0.02 0.15 0.07 -0.55 8.46 8.11 2jqoA4 ARG 73 HA 0.04 0.13 0.52 -0.75 4.34 4.27 2jqoA4 ARG 73 HB2 -0.02 -0.03 0.19 -0.04 1.90 1.99 2jqoA4 ARG 73 HB3 0.04 0.22 0.10 -0.04 1.80 2.11 2jqoA4 ARG 73 HG2 0.03 -0.11 -0.15 -0.04 1.67 1.40 2jqoA4 ARG 73 HG3 0.01 -0.05 0.03 -0.04 1.67 1.61 2jqoA4 ARG 73 HD2 0.01 0.01 0.08 -0.04 3.22 3.28 2jqoA4 ARG 73 HD3 0.04 0.11 0.13 -0.04 3.22 3.46 2jqoA4 GLY 74 H 0.10 0.86 0.53 -0.55 8.43 9.36 2jqoA4 GLY 74 HA2 0.07 -0.05 0.31 -0.51 4.01 3.83 2jqoA4 GLY 74 HA3 -0.17 0.16 0.89 -0.51 4.01 4.37 2jqoA4 GLU 75 H 0.06 0.32 0.30 -0.55 8.60 8.73 2jqoA4 GLU 75 HA 0.03 0.23 0.86 -0.75 4.29 4.66 2jqoA4 GLU 75 HB2 0.03 0.04 -0.07 -0.04 2.09 2.05 2jqoA4 GLU 75 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 2jqoA4 GLU 75 HG2 -0.05 -0.03 -0.01 -0.04 2.34 2.21 2jqoA4 GLU 75 HG3 0.03 0.09 0.11 -0.04 2.34 2.53 2jqoA4 LYS 76 H -0.05 0.27 0.22 -0.55 8.42 8.30 2jqoA4 LYS 76 HA -0.20 0.17 1.19 -0.75 4.32 4.73 2jqoA4 LYS 76 HB2 -0.12 0.00 -0.07 -0.04 1.87 1.65 2jqoA4 LYS 76 HB3 -0.14 0.02 0.16 -0.04 1.79 1.78 2jqoA4 LYS 76 HG2 -0.35 0.02 -0.17 -0.04 1.46 0.92 2jqoA4 LYS 76 HG3 -0.93 0.01 -0.05 -0.04 1.46 0.45 2jqoA4 LYS 76 HD2 -0.22 -0.03 -0.03 -0.04 1.69 1.38 2jqoA4 LYS 76 HD3 -0.18 0.00 -0.04 -0.04 1.68 1.43 2jqoA4 LYS 76 HE2 -0.29 0.01 -0.06 -0.04 2.99 2.61 2jqoA4 LYS 76 HE3 -0.62 -0.01 -0.03 -0.04 2.99 2.28 2jqoA4 ILE 77 H -0.21 0.74 0.43 -0.55 8.25 8.65 2jqoA4 ILE 77 HA -0.19 0.20 1.10 -0.75 4.18 4.54 2jqoA4 ILE 77 HB -0.25 -0.04 -0.14 -0.04 1.89 1.42 2jqoA4 ILE 77 HG12 -0.14 0.03 0.00 -0.04 1.49 1.34 2jqoA4 ILE 77 HG13 -0.13 -0.02 -0.15 -0.04 1.21 0.88 2jqoA4 ILE 77 HG23 -0.29 -0.03 -0.21 -0.04 0.93 0.35 2jqoA4 ILE 77 HD13 -0.14 -0.01 -0.17 -0.04 0.88 0.52 2jqoA4 LYS 78 H -0.22 0.61 0.29 -0.55 8.42 8.54 2jqoA4 LYS 78 HA -0.30 0.16 1.12 -0.75 4.32 4.54 2jqoA4 LYS 78 HB2 -0.26 0.01 0.04 -0.04 1.87 1.62 2jqoA4 LYS 78 HB3 -0.38 -0.02 0.23 -0.04 1.79 1.57 2jqoA4 LYS 78 HG2 -0.96 0.04 -0.28 -0.04 1.46 0.22 2jqoA4 LYS 78 HG3 -0.38 -0.01 -0.14 -0.04 1.46 0.89 2jqoA4 LYS 78 HD2 -0.17 0.01 -0.08 -0.04 1.69 1.41 2jqoA4 LYS 78 HD3 -0.15 0.00 -0.04 -0.04 1.68 1.45 2jqoA4 LYS 78 HE2 -0.16 -0.01 0.01 -0.04 2.99 2.79 2jqoA4 LYS 78 HE3 -0.27 -0.01 -0.07 -0.04 2.99 2.59 2jqoA4 VAL 79 H -0.29 0.78 0.34 -0.55 8.24 8.51 2jqoA4 VAL 79 HA -0.19 0.08 0.86 -0.75 4.13 4.14 2jqoA4 VAL 79 HB 0.10 0.03 0.09 -0.04 2.12 2.30 2jqoA4 VAL 79 HG13 0.06 -0.01 -0.14 -0.04 0.97 0.84 2jqoA4 VAL 79 HG23 0.09 0.08 -0.11 -0.04 0.95 0.98 2jqoA4 TRP 80 H 0.15 0.82 0.33 -0.55 7.97 8.73 2jqoA4 TRP 80 HA -0.22 0.46 0.80 -0.75 4.62 4.90 2jqoA4 TRP 80 HB2 -0.07 -0.09 0.03 -0.04 3.23 3.06 2jqoA4 TRP 80 HB3 -0.12 -0.02 -0.14 -0.04 3.23 2.91 2jqoA4 TRP 80 HD1 -0.11 0.08 -0.47 -0.04 7.22 6.67 2jqoA4 TRP 80 HE1 -0.05 -0.01 -0.10 -0.04 10.20 10.00 2jqoA4 TRP 80 HE3 -0.01 -0.13 -0.40 -0.04 7.59 7.01 2jqoA4 TRP 80 HZ2 -0.02 -0.00 -0.09 -0.04 7.44 7.28 2jqoA4 TRP 80 HZ3 0.03 0.01 -0.40 -0.04 7.13 6.73 2jqoA4 TRP 80 HH2 0.00 -0.01 -0.10 -0.04 7.19 7.04 2jqoA4 PHE 81 H -0.47 0.58 0.21 -0.55 8.34 8.10 2jqoA4 PHE 81 HA -0.08 0.11 0.84 -0.75 4.62 4.73 2jqoA4 PHE 81 HB2 0.01 -0.04 0.15 -0.04 3.15 3.23 2jqoA4 PHE 81 HB3 0.00 -0.00 -0.09 -0.04 3.06 2.93 2jqoA4 PHE 81 HD2 0.03 -0.07 -0.45 -0.04 7.28 6.74 2jqoA4 PHE 81 HE2 0.01 -0.01 -0.26 -0.04 7.38 7.08 2jqoA4 PHE 81 HZ 0.01 0.02 -0.21 -0.04 7.32 7.10 2jqoA4 HIS 82 H 0.22 0.16 0.22 -0.55 8.41 8.47 2jqoA4 HIS 82 HA 0.11 0.19 0.92 -0.75 4.63 5.09 2jqoA4 HIS 82 HB2 0.10 -0.02 0.16 -0.04 3.26 3.47 2jqoA4 HIS 82 HB3 0.08 0.04 0.05 -0.04 3.20 3.33 2jqoA4 HIS 82 HD2 0.04 0.11 -0.02 -0.04 6.97 7.06 2jqoA4 HIS 82 HE1 0.02 0.01 -0.04 -0.04 7.75 7.70 2jqoA4 THR 83 H 0.33 0.12 0.19 -0.55 8.28 8.37 2jqoA4 THR 83 HA 0.27 0.17 0.59 -0.75 4.39 4.67 2jqoA4 THR 83 HB 0.13 0.10 -0.21 -0.04 4.32 4.30 2jqoA4 THR 83 HG23 0.07 -0.02 -0.13 -0.04 1.22 1.10 2jqoA4 ARG 84 H 0.06 0.24 0.12 -0.55 8.46 8.34 2jqoA4 ARG 84 HA -0.28 0.15 0.96 -0.75 4.34 4.41 2jqoA4 ARG 84 HB2 -0.47 -0.01 -0.17 -0.04 1.90 1.21 2jqoA4 ARG 84 HB3 -0.05 0.01 -0.02 -0.04 1.80 1.70 2jqoA4 ARG 84 HG2 -0.13 0.05 -0.27 -0.04 1.67 1.28 2jqoA4 ARG 84 HG3 -0.35 -0.03 -0.27 -0.04 1.67 0.98 2jqoA4 ARG 84 HD2 -0.10 0.02 -0.22 -0.04 3.22 2.87 2jqoA4 ARG 84 HD3 -0.15 -0.00 -0.17 -0.04 3.22 2.85 2jqoA4 LYS 85 H -0.11 0.65 0.35 -0.55 8.42 8.76 2jqoA4 LYS 85 HA -0.02 0.09 0.71 -0.75 4.32 4.34 2jqoA4 LYS 85 HB2 -0.03 -0.04 0.10 -0.04 1.87 1.87 2jqoA4 LYS 85 HB3 -0.04 0.09 0.26 -0.04 1.79 2.06 2jqoA4 LYS 85 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.37 2jqoA4 LYS 85 HG3 -0.02 -0.01 -0.32 -0.04 1.46 1.08 2jqoA4 LYS 85 HD2 -0.01 -0.04 0.05 -0.04 1.69 1.66 2jqoA4 LYS 85 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2jqoA4 LYS 85 HE2 -0.00 0.07 -0.10 -0.04 2.99 2.92 2jqoA4 LYS 85 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 2jqoA4 GLU 86 H -0.01 0.21 0.15 -0.55 8.60 8.40 2jqoA4 GLU 86 HA -0.01 0.04 0.60 -0.75 4.29 4.17 2jqoA4 GLU 86 HB2 0.00 0.02 0.22 -0.04 2.09 2.29 2jqoA4 GLU 86 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 2jqoA4 GLU 86 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2jqoA4 GLU 86 HG3 0.00 0.04 0.07 -0.04 2.34 2.42 2jqoA4 SER 87 H -0.02 0.37 0.07 -0.55 8.46 8.34 2jqoA4 SER 87 HA -0.01 0.11 0.57 -0.75 4.49 4.41 2jqoA4 SER 87 HB2 -0.01 0.29 -0.01 -0.04 3.95 4.18 2jqoA4 SER 87 HB3 -0.01 -0.00 -0.01 -0.04 3.93 3.87 2jqoA4 ASN 88 H -0.01 -0.10 -0.47 -0.55 8.53 7.41 2jqoA4 ASN 88 HA 0.00 -0.05 0.28 -0.75 4.76 4.24 2jqoA4 ASN 88 HB2 0.00 -0.06 -0.12 -0.04 2.88 2.67 2jqoA4 ASN 88 HB3 -0.00 0.24 0.16 -0.04 2.79 3.15 2jqoA4 ASN 88 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 2jqoA4 ASN 88 HD22 0.00 -0.04 -0.02 -0.04 7.74 7.64 2jqoA4 PRO 89 HA 0.00 0.11 0.39 -0.51 4.44 4.44 2jqoA4 PRO 89 HB2 0.00 0.20 0.03 -0.04 2.28 2.48 2jqoA4 PRO 89 HB3 0.01 0.08 0.16 -0.04 2.02 2.23 2jqoA4 PRO 89 HG2 0.00 -0.04 -0.02 -0.04 2.03 1.93 2jqoA4 PRO 89 HG3 0.01 -0.02 0.03 -0.04 2.03 2.00 2jqoA4 PRO 89 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 2jqoA4 PRO 89 HD3 0.00 0.07 0.14 -0.04 3.65 3.82 2jqoA4 PRO 90 HA -0.03 -0.04 0.64 -0.51 4.44 4.51 2jqoA4 PRO 90 HB2 -0.05 -0.01 -0.07 -0.04 2.28 2.12 2jqoA4 PRO 90 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 2jqoA4 PRO 90 HG2 -0.01 0.10 0.11 -0.04 2.03 2.20 2jqoA4 PRO 90 HG3 0.00 0.05 0.05 -0.04 2.03 2.10 2jqoA4 PRO 90 HD2 0.01 0.35 0.33 -0.04 3.68 4.33 2jqoA4 PRO 90 HD3 0.00 0.07 0.23 -0.04 3.65 3.91 2jqoA4 SER 91 H -0.05 0.60 0.46 -0.55 8.46 8.92 2jqoA4 SER 91 HA -0.06 0.28 0.97 -0.75 4.49 4.92 2jqoA4 SER 91 HB2 -0.04 -0.03 0.09 -0.04 3.95 3.94 2jqoA4 SER 91 HB3 -0.03 0.06 0.00 -0.04 3.93 3.92 2jqoA4 ALA 92 H -0.10 0.49 0.27 -0.55 8.40 8.51 2jqoA4 ALA 92 HA -0.13 0.06 0.71 -0.75 4.34 4.23 2jqoA4 ALA 92 HB3 -0.45 0.03 0.02 -0.04 1.41 0.97 2jqoA4 THR 93 H -0.05 0.20 0.20 -0.55 8.28 8.07 2jqoA4 THR 93 HA -0.01 -0.03 0.96 -0.75 4.39 4.56 2jqoA4 THR 93 HB 0.01 0.01 0.19 -0.04 4.32 4.49 2jqoA4 THR 93 HG23 0.00 0.01 -0.03 -0.04 1.22 1.16 2jqoA4 ILE 94 H 0.02 0.35 0.33 -0.55 8.25 8.40 2jqoA4 ILE 94 HA 0.12 0.08 0.71 -0.75 4.18 4.34 2jqoA4 ILE 94 HB 0.11 0.06 -0.02 -0.04 1.89 2.00 2jqoA4 ILE 94 HG12 0.06 0.07 0.07 -0.04 1.49 1.64 2jqoA4 ILE 94 HG13 0.03 -0.03 -0.04 -0.04 1.21 1.13 2jqoA4 ILE 94 HG23 0.15 0.01 -0.12 -0.04 0.93 0.93 2jqoA4 ILE 94 HD13 0.24 -0.00 -0.15 -0.04 0.88 0.93 2jqoA4 GLN 95 H 0.05 0.33 0.37 -0.55 8.47 8.68 2jqoA4 GLN 95 HA -0.04 0.13 0.79 -0.75 4.36 4.48 2jqoA4 GLN 95 HB2 -0.08 0.05 0.13 -0.04 2.15 2.20 2jqoA4 GLN 95 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.01 2jqoA4 GLN 95 HG2 -0.00 -0.00 -0.04 -0.04 2.40 2.31 2jqoA4 GLN 95 HG3 -0.00 0.03 -0.20 -0.04 2.39 2.17 2jqoA4 GLN 95 HE21 0.06 0.00 -0.00 -0.04 6.97 6.99 2jqoA4 GLN 95 HE22 0.20 -0.01 0.02 -0.04 7.69 7.86 2jqoA4 LYS 96 H 0.07 0.28 0.28 -0.55 8.42 8.50 2jqoA4 LYS 96 HA -0.05 0.15 0.72 -0.75 4.32 4.38 2jqoA4 LYS 96 HB2 0.30 -0.02 0.04 -0.04 1.87 2.16 2jqoA4 LYS 96 HB3 0.32 0.04 0.01 -0.04 1.79 2.12 2jqoA4 LYS 96 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 2jqoA4 LYS 96 HG3 -0.02 -0.07 -0.44 -0.04 1.46 0.90 2jqoA4 LYS 96 HD2 -0.15 -0.01 -0.09 -0.04 1.69 1.40 2jqoA4 LYS 96 HD3 -0.18 0.02 -0.06 -0.04 1.68 1.42 2jqoA4 LYS 96 HE2 -0.13 -0.00 -0.03 -0.04 2.99 2.78 2jqoA4 LYS 96 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.83 2jqoA4 TYR 97 H 0.10 0.29 0.16 -0.55 8.29 8.30 2jqoA4 TYR 97 HA -0.10 0.22 0.50 -0.75 4.56 4.43 2jqoA4 TYR 97 HB2 -0.08 -0.02 -0.19 -0.04 3.06 2.72 2jqoA4 TYR 97 HB3 -0.02 0.04 -0.08 -0.04 2.98 2.88 2jqoA4 TYR 97 HD2 0.03 0.01 -0.21 -0.04 7.15 6.95 2jqoA4 TYR 97 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 2jqoA4 GLU 98 H -0.16 0.77 0.22 -0.55 8.60 8.89 2jqoA4 GLU 98 HA 0.20 0.17 0.96 -0.75 4.29 4.86 2jqoA4 GLU 98 HB2 0.39 0.04 0.01 -0.04 2.09 2.49 2jqoA4 GLU 98 HB3 -0.07 -0.01 0.19 -0.04 1.99 2.05 2jqoA4 GLU 98 HG2 0.01 -0.04 -0.37 -0.04 2.34 1.89 2jqoA4 GLU 98 HG3 0.10 0.04 -0.04 -0.04 2.34 2.40 2jqoA4 LEU 99 H 0.03 0.20 0.00 -0.55 8.37 8.06 2jqoA4 LEU 99 HA -0.17 0.06 0.67 -0.75 4.35 4.16 2jqoA4 LEU 99 HB2 -0.13 -0.02 0.03 -0.04 1.64 1.47 2jqoA4 LEU 99 HB3 -0.05 -0.02 0.05 -0.04 1.64 1.57 2jqoA4 LEU 99 HG -0.12 -0.02 -0.04 -0.04 1.64 1.42 2jqoA4 LEU 99 HD13 -0.00 -0.00 -0.11 -0.04 0.93 0.77 2jqoA4 LEU 99 HD23 -0.08 0.02 -0.31 -0.04 0.89 0.48 2jqoA4 LEU 100 H -0.13 0.40 0.36 -0.55 8.37 8.46 2jqoA4 LEU 100 HA -0.08 -0.06 0.31 -0.75 4.35 3.77 2jqoA4 LEU 100 HB2 -0.12 0.10 0.24 -0.04 1.64 1.82 2jqoA4 LEU 100 HB3 -0.09 -0.02 0.02 -0.04 1.64 1.51 2jqoA4 LEU 100 HG -0.15 0.03 0.07 -0.04 1.64 1.55 2jqoA4 LEU 100 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 2jqoA4 LEU 100 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.69 2jqoA4 LEU 101 H -0.08 0.06 0.17 -0.55 8.37 7.98 2jqoA4 LEU 101 HA -0.09 -0.05 0.40 -0.75 4.35 3.85 2jqoA4 LEU 101 HB2 -0.14 0.23 0.01 -0.04 1.64 1.70 2jqoA4 LEU 101 HB3 -0.13 0.06 0.01 -0.04 1.64 1.54 2jqoA4 LEU 101 HG -0.06 0.02 -0.04 -0.04 1.64 1.52 2jqoA4 LEU 101 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 2jqoA4 LEU 101 HD23 -0.05 -0.02 -0.12 -0.04 0.89 0.65 2jqoA4 GLU 102 H -0.16 0.05 0.09 -0.55 8.60 8.04 2jqoA4 GLU 102 HA -0.21 0.02 0.43 -0.75 4.29 3.77 2jqoA4 GLU 102 HB2 -0.75 0.03 0.10 -0.04 2.09 1.43 2jqoA4 GLU 102 HB3 -0.73 -0.06 0.03 -0.04 1.99 1.20 2jqoA4 GLU 102 HG2 -0.14 0.01 0.06 -0.04 2.34 2.22 2jqoA4 GLU 102 HG3 -0.14 -0.03 0.11 -0.04 2.34 2.24 2jqoA4 HIS 103 H -0.05 0.09 0.17 -0.55 8.41 8.08 2jqoA4 HIS 103 HA -0.01 0.14 0.29 -0.75 4.63 4.30 2jqoA4 HIS 103 HB2 0.08 -0.14 0.10 -0.04 3.26 3.26 2jqoA4 HIS 103 HB3 0.13 0.03 -0.03 -0.04 3.20 3.29 2jqoA4 HIS 103 HD2 -0.03 -0.08 0.07 -0.04 6.97 6.88 2jqoA4 HIS 103 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.67 2jqoA4 HIS 104 H 0.12 -0.02 -0.11 -0.55 8.41 7.85 2jqoA4 HIS 104 HA 0.06 -0.07 0.30 -0.75 4.63 4.17 2jqoA4 HIS 104 HB2 -0.05 0.26 -0.44 -0.04 3.26 2.99 2jqoA4 HIS 104 HB3 -0.10 -0.05 -0.04 -0.04 3.20 2.97 2jqoA4 HIS 104 HD2 -0.05 -0.05 0.06 -0.04 6.97 6.89 2jqoA4 HIS 104 HE1 -0.09 0.01 0.02 -0.04 7.75 7.65 2jqoA4 HIS 105 H 0.28 0.04 0.03 -0.55 8.41 8.21 2jqoA4 HIS 105 HA 0.02 0.27 0.82 -0.75 4.63 4.99 2jqoA4 HIS 105 HB2 -0.09 -0.05 0.05 -0.04 3.26 3.13 2jqoA4 HIS 105 HB3 -0.12 0.02 0.06 -0.04 3.20 3.12 2jqoA4 HIS 105 HD2 0.04 -0.12 -0.24 -0.04 6.97 6.60 2jqoA4 HIS 105 HE1 -0.01 -0.00 -0.02 -0.04 7.75 7.67 2jqoA4 HIS 106 H 0.15 -0.04 -0.04 -0.55 8.41 7.93 2jqoA4 HIS 106 HA 0.06 0.18 0.75 -0.75 4.63 4.87 2jqoA4 HIS 106 HB2 0.06 -0.04 0.15 -0.04 3.26 3.39 2jqoA4 HIS 106 HB3 0.07 0.05 -0.00 -0.04 3.20 3.27 2jqoA4 HIS 106 HD2 0.09 -0.05 0.02 -0.04 6.97 6.99 2jqoA4 HIS 106 HE1 0.04 0.02 -0.02 -0.04 7.75 7.74 2jqoA4 HIS 107 H 0.11 0.21 -0.12 -0.55 8.41 8.07 2jqoA4 HIS 107 HA -0.25 0.12 0.37 -0.75 4.63 4.11 2jqoA4 HIS 107 HB2 -0.06 0.12 -0.07 -0.04 3.26 3.21 2jqoA4 HIS 107 HB3 -0.04 -0.03 0.10 -0.04 3.20 3.19 2jqoA4 HIS 107 HD2 -0.04 0.18 0.01 -0.04 6.97 7.07 2jqoA4 HIS 107 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 2jqoA4 HIS 108 H -0.93 0.26 0.10 -0.55 8.41 7.30 2jqoA4 HIS 108 HA -0.10 0.21 0.38 -0.75 4.63 4.37 2jqoA4 HIS 108 HB2 -0.10 0.00 0.06 -0.04 3.26 3.18 2jqoA4 HIS 108 HB3 -0.08 0.06 -0.06 -0.04 3.20 3.08 2jqoA4 HIS 108 HD2 -0.08 -0.01 -0.21 -0.04 6.97 6.62 2jqoA4 HIS 108 HE1 0.01 -0.01 0.01 -0.04 7.75 7.71