============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 2 0.900 89.253 14.116 -2.561 -99.200 -91.000 TRP 5 1.040 76.371 14.552 -1.531 -99.200 -91.000 TRP6 5 1.020 74.829 14.363 -3.275 -99.200 -91.000 PHE 29 1.000 68.955 1.962 8.295 -99.200 -91.000 TYR 76 0.840 77.929 2.142 -9.109 -99.200 -91.000 HIS 77 0.900 76.192 -6.880 -7.311 -99.200 -91.000 HIS 90 0.900 71.714 -33.888 -9.342 -99.200 -91.000 HIS 91 0.900 75.953 -27.094 -9.120 -99.200 -91.000 HIS 92 0.900 79.575 -32.345 -7.561 -99.200 -91.000 HIS 93 0.900 72.129 -35.678 -4.671 -99.200 -91.000 HIS 94 0.900 82.404 -36.917 -3.918 -99.200 -91.000 HIS 95 0.900 77.241 -43.207 -7.479 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsxA2 MET 1 HA -0.26 -0.08 0.18 -0.75 4.52 3.59 2jsxA2 MET 1 HB2 -0.09 0.10 0.01 -0.04 2.15 2.13 2jsxA2 MET 1 HB3 -0.12 -0.04 0.13 -0.04 2.03 1.96 2jsxA2 MET 1 HG2 -0.08 -0.01 0.05 -0.04 2.63 2.55 2jsxA2 MET 1 HG3 -0.09 0.01 0.05 -0.04 2.56 2.48 2jsxA2 MET 1 HE3 -0.07 -0.00 0.03 -0.04 2.10 2.02 2jsxA2 HIS 2 H -0.16 0.13 0.15 -0.55 8.41 7.98 2jsxA2 HIS 2 HA -0.01 0.21 0.90 -0.75 4.63 4.98 2jsxA2 HIS 2 HB2 -0.02 -0.01 0.07 -0.04 3.26 3.26 2jsxA2 HIS 2 HB3 -0.01 -0.02 0.07 -0.04 3.20 3.19 2jsxA2 HIS 2 HD2 -0.00 0.16 -0.21 -0.04 6.97 6.87 2jsxA2 HIS 2 HE1 -0.00 -0.00 -0.02 -0.04 7.75 7.68 2jsxA2 THR 3 H 0.09 0.15 0.02 -0.55 8.28 7.99 2jsxA2 THR 3 HA 0.05 -0.00 0.34 -0.75 4.39 4.02 2jsxA2 THR 3 HB -0.02 0.20 0.13 -0.04 4.32 4.59 2jsxA2 THR 3 HG23 -0.00 -0.00 -0.05 -0.04 1.22 1.12 2jsxA2 ASN 4 H -0.09 0.62 -0.40 -0.55 8.53 8.11 2jsxA2 ASN 4 HA -0.59 0.01 0.68 -0.75 4.76 4.10 2jsxA2 ASN 4 HB2 -0.18 -0.00 0.09 -0.04 2.88 2.75 2jsxA2 ASN 4 HB3 -0.36 0.09 0.02 -0.04 2.79 2.50 2jsxA2 ASN 4 HD21 -0.48 0.04 0.02 -0.04 7.03 6.57 2jsxA2 ASN 4 HD22 -0.24 -0.04 0.00 -0.04 7.74 7.42 2jsxA2 TRP 5 H -0.83 0.15 0.15 -0.55 7.97 6.89 2jsxA2 TRP 5 HA -0.01 0.16 0.44 -0.75 4.62 4.46 2jsxA2 TRP 5 HB2 -0.01 0.01 -0.22 -0.04 3.23 2.97 2jsxA2 TRP 5 HB3 -0.00 -0.09 -0.27 -0.04 3.23 2.82 2jsxA2 TRP 5 HD1 0.00 0.03 0.01 -0.04 7.22 7.22 2jsxA2 TRP 5 HE1 0.00 -0.01 -0.00 -0.04 10.20 10.14 2jsxA2 TRP 5 HE3 -0.02 0.06 -0.70 -0.04 7.59 6.88 2jsxA2 TRP 5 HZ2 -0.00 -0.01 -0.03 -0.04 7.44 7.36 2jsxA2 TRP 5 HZ3 -0.01 -0.04 -0.14 -0.04 7.13 6.91 2jsxA2 TRP 5 HH2 -0.00 -0.01 -0.06 -0.04 7.19 7.08 2jsxA2 GLN 6 H 0.27 0.74 0.31 -0.55 8.47 9.24 2jsxA2 GLN 6 HA 0.18 0.15 0.97 -0.75 4.36 4.91 2jsxA2 GLN 6 HB2 -0.04 0.00 0.02 -0.04 2.15 2.09 2jsxA2 GLN 6 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 2jsxA2 GLN 6 HG2 0.06 0.24 0.06 -0.04 2.40 2.73 2jsxA2 GLN 6 HG3 0.02 -0.11 -0.04 -0.04 2.39 2.23 2jsxA2 GLN 6 HE21 0.03 0.32 -0.14 -0.04 6.97 7.14 2jsxA2 GLN 6 HE22 0.00 -0.20 -0.02 -0.04 7.69 7.44 2jsxA2 VAL 7 H 0.11 0.14 0.18 -0.55 8.24 8.12 2jsxA2 VAL 7 HA 0.02 0.45 1.09 -0.75 4.13 4.95 2jsxA2 VAL 7 HB 0.02 -0.00 -0.02 -0.04 2.12 2.09 2jsxA2 VAL 7 HG13 0.19 0.00 -0.15 -0.04 0.97 0.96 2jsxA2 VAL 7 HG23 0.09 -0.02 -0.06 -0.04 0.95 0.92 2jsxA2 CYS 8 H -0.02 0.69 0.38 -0.55 8.50 9.00 2jsxA2 CYS 8 HA -0.01 0.08 0.63 -0.75 4.58 4.53 2jsxA2 CYS 8 HB2 0.00 -0.06 0.04 -0.04 2.97 2.91 2jsxA2 CYS 8 HB3 -0.06 0.07 -0.09 -0.04 2.97 2.84 2jsxA2 SER 9 H 0.04 0.13 0.15 -0.55 8.46 8.23 2jsxA2 SER 9 HA 0.01 0.40 1.12 -0.75 4.49 5.27 2jsxA2 SER 9 HB2 0.03 0.02 0.04 -0.04 3.95 4.00 2jsxA2 SER 9 HB3 0.04 -0.04 0.15 -0.04 3.93 4.03 2jsxA2 LEU 10 H 0.01 0.77 0.37 -0.55 8.37 8.97 2jsxA2 LEU 10 HA 0.02 0.16 1.11 -0.75 4.35 4.88 2jsxA2 LEU 10 HB2 -0.00 -0.02 0.20 -0.04 1.64 1.78 2jsxA2 LEU 10 HB3 -0.01 0.03 -0.08 -0.04 1.64 1.55 2jsxA2 LEU 10 HG -0.01 0.03 -0.29 -0.04 1.64 1.33 2jsxA2 LEU 10 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 2jsxA2 LEU 10 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 2jsxA2 VAL 11 H 0.02 0.77 0.26 -0.55 8.24 8.75 2jsxA2 VAL 11 HA 0.01 0.12 0.87 -0.75 4.13 4.38 2jsxA2 VAL 11 HB 0.02 0.03 0.27 -0.04 2.12 2.40 2jsxA2 VAL 11 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.82 2jsxA2 VAL 11 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.86 2jsxA2 VAL 12 H 0.01 0.71 0.29 -0.55 8.24 8.70 2jsxA2 VAL 12 HA 0.01 0.14 0.91 -0.75 4.13 4.44 2jsxA2 VAL 12 HB 0.02 0.03 0.28 -0.04 2.12 2.41 2jsxA2 VAL 12 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 2jsxA2 VAL 12 HG23 0.01 0.02 -0.14 -0.04 0.95 0.80 2jsxA2 GLN 13 H 0.01 0.70 0.28 -0.55 8.47 8.92 2jsxA2 GLN 13 HA 0.01 0.27 0.95 -0.75 4.36 4.84 2jsxA2 GLN 13 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 2jsxA2 GLN 13 HB3 0.01 -0.13 0.33 -0.04 2.02 2.19 2jsxA2 GLN 13 HG2 0.01 0.11 -0.05 -0.04 2.40 2.42 2jsxA2 GLN 13 HG3 0.01 -0.04 -0.00 -0.04 2.39 2.31 2jsxA2 GLN 13 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 2jsxA2 GLN 13 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 2jsxA2 ALA 14 H 0.01 0.96 0.33 -0.55 8.40 9.15 2jsxA2 ALA 14 HA 0.01 0.01 1.04 -0.75 4.34 4.65 2jsxA2 ALA 14 HB3 0.01 0.02 -0.15 -0.04 1.41 1.25 2jsxA2 LYS 15 H 0.01 0.51 0.23 -0.55 8.42 8.61 2jsxA2 LYS 15 HA 0.01 0.05 0.52 -0.75 4.32 4.15 2jsxA2 LYS 15 HB2 0.01 0.05 0.18 -0.04 1.87 2.06 2jsxA2 LYS 15 HB3 0.00 -0.17 -0.02 -0.04 1.79 1.56 2jsxA2 LYS 15 HG2 0.00 0.01 0.04 -0.04 1.46 1.47 2jsxA2 LYS 15 HG3 0.01 0.01 0.07 -0.04 1.46 1.50 2jsxA2 LYS 15 HD2 0.01 -0.00 0.04 -0.04 1.69 1.69 2jsxA2 LYS 15 HD3 0.01 0.05 0.10 -0.04 1.68 1.80 2jsxA2 LYS 15 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 2jsxA2 LYS 15 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 2jsxA2 SER 16 H 0.00 0.19 0.25 -0.55 8.46 8.36 2jsxA2 SER 16 HA 0.00 0.13 0.32 -0.75 4.49 4.18 2jsxA2 SER 16 HB2 0.00 0.15 0.10 -0.04 3.95 4.17 2jsxA2 SER 16 HB3 0.00 -0.08 0.16 -0.04 3.93 3.97 2jsxA2 GLU 17 H 0.00 0.11 -0.10 -0.55 8.60 8.06 2jsxA2 GLU 17 HA 0.00 0.16 0.48 -0.75 4.29 4.18 2jsxA2 GLU 17 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 2jsxA2 GLU 17 HB3 0.00 0.02 0.08 -0.04 1.99 2.05 2jsxA2 GLU 17 HG2 0.00 -0.08 0.00 -0.04 2.34 2.22 2jsxA2 GLU 17 HG3 0.00 0.04 -0.22 -0.04 2.34 2.12 2jsxA2 ARG 18 H 0.00 0.32 -0.58 -0.55 8.46 7.65 2jsxA2 ARG 18 HA 0.00 0.17 0.72 -0.75 4.34 4.47 2jsxA2 ARG 18 HB2 0.00 -0.03 -0.02 -0.04 1.90 1.82 2jsxA2 ARG 18 HB3 0.01 0.14 0.04 -0.04 1.80 1.95 2jsxA2 ARG 18 HG2 0.01 -0.10 0.10 -0.04 1.67 1.63 2jsxA2 ARG 18 HG3 0.00 0.01 0.07 -0.04 1.67 1.72 2jsxA2 ARG 18 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2jsxA2 ARG 18 HD3 0.01 0.02 0.06 -0.04 3.22 3.27 2jsxA2 ILE 19 H 0.00 0.28 -0.39 -0.55 8.25 7.59 2jsxA2 ILE 19 HA 0.01 0.06 0.22 -0.75 4.18 3.72 2jsxA2 ILE 19 HB 0.00 0.14 0.13 -0.04 1.89 2.12 2jsxA2 ILE 19 HG12 0.01 0.16 0.02 -0.04 1.49 1.64 2jsxA2 ILE 19 HG13 0.01 -0.02 0.05 -0.04 1.21 1.20 2jsxA2 ILE 19 HG23 0.00 -0.03 -0.18 -0.04 0.93 0.68 2jsxA2 ILE 19 HD13 0.01 0.01 -0.24 -0.04 0.88 0.61 2jsxA2 SER 20 H 0.00 0.19 -0.28 -0.55 8.46 7.82 2jsxA2 SER 20 HA -0.00 0.08 0.25 -0.75 4.49 4.06 2jsxA2 SER 20 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 2jsxA2 SER 20 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95 2jsxA2 ASP 21 H -0.00 0.12 -0.28 -0.55 8.40 7.69 2jsxA2 ASP 21 HA -0.01 0.07 0.40 -0.75 4.63 4.33 2jsxA2 ASP 21 HB2 -0.00 0.13 0.14 -0.04 2.71 2.94 2jsxA2 ASP 21 HB3 -0.01 0.02 -0.03 -0.04 2.70 2.65 2jsxA2 ILE 22 H 0.00 0.57 -0.09 -0.55 8.25 8.18 2jsxA2 ILE 22 HA 0.01 0.04 0.34 -0.75 4.18 3.82 2jsxA2 ILE 22 HB 0.01 0.06 0.01 -0.04 1.89 1.93 2jsxA2 ILE 22 HG12 0.02 -0.03 -0.09 -0.04 1.49 1.35 2jsxA2 ILE 22 HG13 0.01 0.15 0.02 -0.04 1.21 1.35 2jsxA2 ILE 22 HG23 0.04 -0.00 -0.15 -0.04 0.93 0.77 2jsxA2 ILE 22 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.66 2jsxA2 SER 23 H 0.00 0.72 -0.17 -0.55 8.46 8.47 2jsxA2 SER 23 HA 0.01 -0.02 0.27 -0.75 4.49 4.00 2jsxA2 SER 23 HB2 -0.00 0.10 0.09 -0.04 3.95 4.09 2jsxA2 SER 23 HB3 -0.00 -0.04 0.02 -0.04 3.93 3.87 2jsxA2 THR 24 H -0.02 0.36 -0.45 -0.55 8.28 7.63 2jsxA2 THR 24 HA -0.03 0.05 0.31 -0.75 4.39 3.96 2jsxA2 THR 24 HB -0.04 0.12 0.14 -0.04 4.32 4.50 2jsxA2 THR 24 HG23 -0.04 -0.02 -0.01 -0.04 1.22 1.11 2jsxA2 GLN 25 H -0.04 0.35 -0.13 -0.55 8.47 8.10 2jsxA2 GLN 25 HA -0.18 0.04 0.41 -0.75 4.36 3.87 2jsxA2 GLN 25 HB2 -0.01 0.10 0.24 -0.04 2.15 2.43 2jsxA2 GLN 25 HB3 -0.02 -0.00 -0.01 -0.04 2.02 1.96 2jsxA2 GLN 25 HG2 -0.08 -0.02 0.01 -0.04 2.40 2.27 2jsxA2 GLN 25 HG3 -0.05 0.07 0.04 -0.04 2.39 2.40 2jsxA2 GLN 25 HE21 -0.01 0.16 -0.46 -0.04 6.97 6.61 2jsxA2 GLN 25 HE22 0.00 -0.06 -0.17 -0.04 7.69 7.43 2jsxA2 LEU 26 H 0.02 0.69 -0.06 -0.55 8.37 8.47 2jsxA2 LEU 26 HA 0.41 0.05 0.35 -0.75 4.35 4.40 2jsxA2 LEU 26 HB2 0.06 0.04 0.01 -0.04 1.64 1.70 2jsxA2 LEU 26 HB3 0.12 -0.07 -0.09 -0.04 1.64 1.55 2jsxA2 LEU 26 HG 0.08 0.30 -0.01 -0.04 1.64 1.96 2jsxA2 LEU 26 HD13 0.04 -0.04 -0.16 -0.04 0.93 0.73 2jsxA2 LEU 26 HD23 0.16 -0.01 -0.05 -0.04 0.89 0.95 2jsxA2 ASN 27 H -0.02 0.39 -0.31 -0.55 8.53 8.04 2jsxA2 ASN 27 HA 0.01 0.06 0.47 -0.75 4.76 4.54 2jsxA2 ASN 27 HB2 -0.02 0.07 0.20 -0.04 2.88 3.09 2jsxA2 ASN 27 HB3 -0.05 0.13 0.13 -0.04 2.79 2.96 2jsxA2 ASN 27 HD21 -0.01 -0.08 0.11 -0.04 7.03 7.01 2jsxA2 ASN 27 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.72 2jsxA2 ALA 28 H -0.18 0.24 -0.53 -0.55 8.40 7.38 2jsxA2 ALA 28 HA -0.12 -0.02 0.35 -0.75 4.34 3.80 2jsxA2 ALA 28 HB3 -0.29 0.03 0.11 -0.04 1.41 1.21 2jsxA2 PHE 29 H -0.07 0.31 -0.49 -0.55 8.34 7.54 2jsxA2 PHE 29 HA -0.02 0.06 0.50 -0.75 4.62 4.41 2jsxA2 PHE 29 HB2 -0.03 0.18 0.08 -0.04 3.15 3.34 2jsxA2 PHE 29 HB3 -0.03 -0.03 -0.00 -0.04 3.06 2.96 2jsxA2 PHE 29 HD2 -0.02 0.03 0.05 -0.04 7.28 7.30 2jsxA2 PHE 29 HE2 -0.01 -0.07 -0.12 -0.04 7.38 7.14 2jsxA2 PHE 29 HZ -0.01 -0.00 -0.10 -0.04 7.32 7.16 2jsxA2 PRO 30 HA 0.02 0.05 0.49 -0.51 4.44 4.48 2jsxA2 PRO 30 HB2 0.02 -0.02 0.14 -0.04 2.28 2.38 2jsxA2 PRO 30 HB3 0.01 0.00 0.12 -0.04 2.02 2.12 2jsxA2 PRO 30 HG2 0.06 -0.01 0.11 -0.04 2.03 2.15 2jsxA2 PRO 30 HG3 0.05 0.07 0.12 -0.04 2.03 2.23 2jsxA2 PRO 30 HD2 0.17 0.06 0.20 -0.04 3.68 4.06 2jsxA2 PRO 30 HD3 0.20 0.19 0.26 -0.04 3.65 4.26 2jsxA2 GLY 31 H -0.03 0.21 0.22 -0.55 8.43 8.29 2jsxA2 GLY 31 HA2 -0.11 -0.01 0.36 -0.51 4.01 3.74 2jsxA2 GLY 31 HA3 -0.09 0.11 0.36 -0.51 4.01 3.88 2jsxA2 CYS 32 H 0.02 0.39 -0.71 -0.55 8.50 7.66 2jsxA2 CYS 32 HA -0.02 0.12 0.73 -0.75 4.58 4.65 2jsxA2 CYS 32 HB2 0.17 0.17 0.05 -0.04 2.97 3.31 2jsxA2 CYS 32 HB3 0.07 -0.08 -0.11 -0.04 2.97 2.81 2jsxA2 GLU 33 H -0.03 0.69 0.28 -0.55 8.60 8.99 2jsxA2 GLU 33 HA -0.00 0.25 0.98 -0.75 4.29 4.76 2jsxA2 GLU 33 HB2 -0.04 0.02 -0.12 -0.04 2.09 1.91 2jsxA2 GLU 33 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.88 2jsxA2 GLU 33 HG2 -0.01 0.08 -0.09 -0.04 2.34 2.26 2jsxA2 GLU 33 HG3 -0.02 0.05 0.07 -0.04 2.34 2.40 2jsxA2 VAL 34 H 0.00 0.21 0.07 -0.55 8.24 7.97 2jsxA2 VAL 34 HA 0.01 0.13 0.70 -0.75 4.13 4.22 2jsxA2 VAL 34 HB 0.00 0.01 0.13 -0.04 2.12 2.22 2jsxA2 VAL 34 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.66 2jsxA2 VAL 34 HG23 0.02 0.01 -0.05 -0.04 0.95 0.89 2jsxA2 ALA 35 H 0.00 0.64 0.41 -0.55 8.40 8.90 2jsxA2 ALA 35 HA -0.00 0.14 0.62 -0.75 4.34 4.34 2jsxA2 ALA 35 HB3 -0.00 -0.02 0.07 -0.04 1.41 1.42 2jsxA2 VAL 36 H 0.01 0.21 0.20 -0.55 8.24 8.11 2jsxA2 VAL 36 HA 0.00 0.22 0.92 -0.75 4.13 4.52 2jsxA2 VAL 36 HB 0.01 -0.08 0.15 -0.04 2.12 2.16 2jsxA2 VAL 36 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 2jsxA2 VAL 36 HG23 0.01 0.01 -0.08 -0.04 0.95 0.85 2jsxA2 SER 37 H 0.00 0.27 0.12 -0.55 8.46 8.31 2jsxA2 SER 37 HA 0.01 0.20 1.09 -0.75 4.49 5.03 2jsxA2 SER 37 HB2 0.00 0.00 0.12 -0.04 3.95 4.04 2jsxA2 SER 37 HB3 0.00 -0.00 -0.01 -0.04 3.93 3.87 2jsxA2 ASP 38 H 0.01 0.85 0.20 -0.55 8.40 8.92 2jsxA2 ASP 38 HA 0.00 0.18 0.99 -0.75 4.63 5.05 2jsxA2 ASP 38 HB2 0.01 0.05 -0.03 -0.04 2.71 2.70 2jsxA2 ASP 38 HB3 0.01 -0.01 0.27 -0.04 2.70 2.93 2jsxA2 ALA 39 H 0.00 0.25 -0.03 -0.55 8.40 8.07 2jsxA2 ALA 39 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2jsxA2 ALA 39 HB3 0.00 0.03 0.07 -0.04 1.41 1.47 2jsxA2 PRO 40 HA 0.00 0.08 0.37 -0.51 4.44 4.38 2jsxA2 PRO 40 HB2 0.00 0.07 -0.04 -0.04 2.28 2.27 2jsxA2 PRO 40 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2jsxA2 PRO 40 HG2 0.00 -0.12 0.00 -0.04 2.03 1.88 2jsxA2 PRO 40 HG3 0.00 0.10 0.06 -0.04 2.03 2.15 2jsxA2 PRO 40 HD2 0.00 -0.09 0.09 -0.04 3.68 3.64 2jsxA2 PRO 40 HD3 0.00 0.17 0.11 -0.04 3.65 3.89 2jsxA2 SER 41 H 0.00 0.08 -0.24 -0.55 8.46 7.76 2jsxA2 SER 41 HA 0.00 0.17 0.69 -0.75 4.49 4.60 2jsxA2 SER 41 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 2jsxA2 SER 41 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2jsxA2 GLY 42 H 0.01 0.17 -0.15 -0.55 8.43 7.91 2jsxA2 GLY 42 HA2 0.01 -0.01 0.31 -0.51 4.01 3.80 2jsxA2 GLY 42 HA3 0.01 0.24 0.77 -0.51 4.01 4.51 2jsxA2 GLN 43 H 0.01 0.28 0.15 -0.55 8.47 8.36 2jsxA2 GLN 43 HA 0.01 0.50 1.11 -0.75 4.36 5.22 2jsxA2 GLN 43 HB2 0.01 -0.09 0.09 -0.04 2.15 2.12 2jsxA2 GLN 43 HB3 0.01 -0.01 -0.12 -0.04 2.02 1.87 2jsxA2 GLN 43 HG2 0.01 0.04 -0.19 -0.04 2.40 2.22 2jsxA2 GLN 43 HG3 0.01 0.01 -0.37 -0.04 2.39 2.00 2jsxA2 GLN 43 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 2jsxA2 GLN 43 HE22 0.01 0.07 -0.08 -0.04 7.69 7.65 2jsxA2 LEU 44 H 0.01 0.83 0.37 -0.55 8.37 9.03 2jsxA2 LEU 44 HA 0.01 0.19 1.07 -0.75 4.35 4.86 2jsxA2 LEU 44 HB2 0.02 0.01 0.12 -0.04 1.64 1.75 2jsxA2 LEU 44 HB3 0.01 0.02 -0.04 -0.04 1.64 1.59 2jsxA2 LEU 44 HG 0.01 0.00 -0.36 -0.04 1.64 1.25 2jsxA2 LEU 44 HD13 0.02 0.01 -0.13 -0.04 0.93 0.78 2jsxA2 LEU 44 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.77 2jsxA2 ILE 45 H 0.01 0.81 0.32 -0.55 8.25 8.84 2jsxA2 ILE 45 HA 0.01 0.31 1.02 -0.75 4.18 4.77 2jsxA2 ILE 45 HB 0.01 -0.21 0.32 -0.04 1.89 1.98 2jsxA2 ILE 45 HG12 0.01 0.03 -0.08 -0.04 1.49 1.42 2jsxA2 ILE 45 HG13 0.01 -0.01 -0.01 -0.04 1.21 1.16 2jsxA2 ILE 45 HG23 0.01 -0.00 -0.14 -0.04 0.93 0.76 2jsxA2 ILE 45 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2jsxA2 VAL 46 H 0.01 0.68 0.37 -0.55 8.24 8.75 2jsxA2 VAL 46 HA 0.01 0.23 1.07 -0.75 4.13 4.68 2jsxA2 VAL 46 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 2jsxA2 VAL 46 HG13 0.02 0.02 -0.37 -0.04 0.97 0.59 2jsxA2 VAL 46 HG23 0.03 0.02 -0.25 -0.04 0.95 0.71 2jsxA2 VAL 47 H -0.01 0.81 0.38 -0.55 8.24 8.86 2jsxA2 VAL 47 HA -0.02 0.25 1.19 -0.75 4.13 4.81 2jsxA2 VAL 47 HB -0.03 0.04 0.18 -0.04 2.12 2.26 2jsxA2 VAL 47 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 2jsxA2 VAL 47 HG23 -0.00 -0.03 -0.08 -0.04 0.95 0.80 2jsxA2 VAL 48 H -0.04 0.60 0.35 -0.55 8.24 8.61 2jsxA2 VAL 48 HA -0.08 0.60 1.00 -0.75 4.13 4.89 2jsxA2 VAL 48 HB -0.05 -0.09 0.09 -0.04 2.12 2.03 2jsxA2 VAL 48 HG13 -0.06 0.00 -0.26 -0.04 0.97 0.61 2jsxA2 VAL 48 HG23 -0.04 0.00 -0.21 -0.04 0.95 0.66 2jsxA2 GLU 49 H -0.19 0.46 0.21 -0.55 8.60 8.54 2jsxA2 GLU 49 HA -0.07 0.38 1.06 -0.75 4.29 4.91 2jsxA2 GLU 49 HB2 -0.42 -0.01 -0.18 -0.04 2.09 1.44 2jsxA2 GLU 49 HB3 -0.52 -0.04 -0.14 -0.04 1.99 1.25 2jsxA2 GLU 49 HG2 -0.80 -0.03 -0.03 -0.04 2.34 1.44 2jsxA2 GLU 49 HG3 -2.18 -0.02 -0.07 -0.04 2.34 0.03 2jsxA2 ALA 50 H 0.04 0.71 0.25 -0.55 8.40 8.85 2jsxA2 ALA 50 HA 0.01 0.20 0.94 -0.75 4.34 4.73 2jsxA2 ALA 50 HB3 0.00 -0.01 -0.14 -0.04 1.41 1.23 2jsxA2 GLU 51 H 0.07 0.12 0.09 -0.55 8.60 8.33 2jsxA2 GLU 51 HA 0.16 0.12 0.36 -0.75 4.29 4.18 2jsxA2 GLU 51 HB2 0.06 -0.20 0.23 -0.04 2.09 2.14 2jsxA2 GLU 51 HB3 0.08 0.04 0.05 -0.04 1.99 2.11 2jsxA2 GLU 51 HG2 0.08 -0.00 0.10 -0.04 2.34 2.47 2jsxA2 GLU 51 HG3 0.06 0.02 0.06 -0.04 2.34 2.44 2jsxA2 ASP 52 H 0.05 0.01 0.10 -0.55 8.40 8.01 2jsxA2 ASP 52 HA 0.05 0.37 0.72 -0.75 4.63 5.01 2jsxA2 ASP 52 HB2 0.03 -0.09 0.10 -0.04 2.71 2.70 2jsxA2 ASP 52 HB3 0.03 -0.07 0.13 -0.04 2.70 2.74 2jsxA2 SER 53 H 0.03 0.25 0.18 -0.55 8.46 8.37 2jsxA2 SER 53 HA -0.00 0.18 0.31 -0.75 4.49 4.22 2jsxA2 SER 53 HB2 0.03 -0.03 0.14 -0.04 3.95 4.04 2jsxA2 SER 53 HB3 0.02 0.06 0.07 -0.04 3.93 4.05 2jsxA2 GLU 54 H 0.02 0.11 -0.05 -0.55 8.60 8.14 2jsxA2 GLU 54 HA 0.01 0.15 0.46 -0.75 4.29 4.15 2jsxA2 GLU 54 HB2 0.01 0.07 0.05 -0.04 2.09 2.17 2jsxA2 GLU 54 HB3 0.01 0.06 0.08 -0.04 1.99 2.11 2jsxA2 GLU 54 HG2 0.02 -0.10 0.07 -0.04 2.34 2.29 2jsxA2 GLU 54 HG3 0.01 0.03 -0.08 -0.04 2.34 2.26 2jsxA2 THR 55 H 0.01 0.02 -0.36 -0.55 8.28 7.40 2jsxA2 THR 55 HA 0.00 0.10 0.39 -0.75 4.39 4.12 2jsxA2 THR 55 HB 0.02 0.16 0.05 -0.04 4.32 4.51 2jsxA2 THR 55 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 2jsxA2 LEU 56 H 0.00 0.40 -0.36 -0.55 8.37 7.86 2jsxA2 LEU 56 HA -0.02 0.05 0.34 -0.75 4.35 3.96 2jsxA2 LEU 56 HB2 -0.01 0.07 -0.02 -0.04 1.64 1.64 2jsxA2 LEU 56 HB3 -0.01 0.24 0.16 -0.04 1.64 1.98 2jsxA2 LEU 56 HG -0.03 -0.05 -0.22 -0.04 1.64 1.30 2jsxA2 LEU 56 HD13 -0.03 -0.00 -0.11 -0.04 0.93 0.75 2jsxA2 LEU 56 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.63 2jsxA2 ILE 57 H -0.01 0.49 -0.14 -0.55 8.25 8.04 2jsxA2 ILE 57 HA -0.02 0.01 0.32 -0.75 4.18 3.74 2jsxA2 ILE 57 HB -0.01 0.12 0.18 -0.04 1.89 2.15 2jsxA2 ILE 57 HG12 0.01 0.32 0.09 -0.04 1.49 1.87 2jsxA2 ILE 57 HG13 0.01 -0.04 -0.01 -0.04 1.21 1.13 2jsxA2 ILE 57 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2jsxA2 ILE 57 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.81 2jsxA2 GLN 58 H -0.02 0.57 -0.17 -0.55 8.47 8.31 2jsxA2 GLN 58 HA -0.03 0.00 0.34 -0.75 4.36 3.92 2jsxA2 GLN 58 HB2 -0.02 0.14 0.15 -0.04 2.15 2.38 2jsxA2 GLN 58 HB3 -0.02 -0.02 0.02 -0.04 2.02 1.97 2jsxA2 GLN 58 HG2 -0.01 0.25 0.08 -0.04 2.40 2.69 2jsxA2 GLN 58 HG3 -0.01 -0.06 0.00 -0.04 2.39 2.29 2jsxA2 GLN 58 HE21 -0.00 -0.01 -0.02 -0.04 6.97 6.90 2jsxA2 GLN 58 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2jsxA2 THR 59 H -0.04 0.43 -0.34 -0.55 8.28 7.78 2jsxA2 THR 59 HA -0.09 0.03 0.43 -0.75 4.39 4.00 2jsxA2 THR 59 HB -0.06 0.13 0.16 -0.04 4.32 4.51 2jsxA2 THR 59 HG23 -0.07 -0.00 -0.06 -0.04 1.22 1.05 2jsxA2 ILE 60 H -0.07 0.66 -0.05 -0.55 8.25 8.24 2jsxA2 ILE 60 HA -0.13 -0.01 0.27 -0.75 4.18 3.56 2jsxA2 ILE 60 HB -0.05 0.10 0.12 -0.04 1.89 2.01 2jsxA2 ILE 60 HG12 -0.05 -0.05 -0.06 -0.04 1.49 1.29 2jsxA2 ILE 60 HG13 -0.05 0.31 -0.02 -0.04 1.21 1.40 2jsxA2 ILE 60 HG23 -0.05 -0.02 -0.13 -0.04 0.93 0.68 2jsxA2 ILE 60 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.64 2jsxA2 GLU 61 H -0.08 0.62 -0.24 -0.55 8.60 8.35 2jsxA2 GLU 61 HA -0.07 0.01 0.41 -0.75 4.29 3.88 2jsxA2 GLU 61 HB2 -0.06 0.14 0.12 -0.04 2.09 2.25 2jsxA2 GLU 61 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.86 2jsxA2 GLU 61 HG2 -0.05 -0.06 -0.01 -0.04 2.34 2.18 2jsxA2 GLU 61 HG3 -0.04 0.21 -0.06 -0.04 2.34 2.40 2jsxA2 SER 62 H -0.14 0.46 -0.16 -0.55 8.46 8.08 2jsxA2 SER 62 HA -0.09 0.01 0.34 -0.75 4.49 3.99 2jsxA2 SER 62 HB2 -0.08 0.01 0.14 -0.04 3.95 3.98 2jsxA2 SER 62 HB3 -0.28 0.12 0.15 -0.04 3.93 3.87 2jsxA2 VAL 63 H -0.44 0.54 -0.22 -0.55 8.24 7.57 2jsxA2 VAL 63 HA -1.11 0.05 0.39 -0.75 4.13 2.70 2jsxA2 VAL 63 HB -0.23 0.13 0.10 -0.04 2.12 2.08 2jsxA2 VAL 63 HG13 -0.07 -0.03 -0.11 -0.04 0.97 0.72 2jsxA2 VAL 63 HG23 -0.45 0.08 -0.07 -0.04 0.95 0.46 2jsxA2 ARG 64 H -0.16 0.50 -0.28 -0.55 8.46 7.97 2jsxA2 ARG 64 HA -0.04 0.01 0.36 -0.75 4.34 3.92 2jsxA2 ARG 64 HB2 -0.06 0.15 0.11 -0.04 1.90 2.05 2jsxA2 ARG 64 HB3 -0.03 -0.07 0.09 -0.04 1.80 1.74 2jsxA2 ARG 64 HG2 -0.04 -0.09 -0.04 -0.04 1.67 1.46 2jsxA2 ARG 64 HG3 -0.08 0.27 0.03 -0.04 1.67 1.86 2jsxA2 ARG 64 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2jsxA2 ARG 64 HD3 -0.05 -0.07 -0.07 -0.04 3.22 2.98 2jsxA2 ASN 65 H -0.07 0.32 -0.79 -0.55 8.53 7.45 2jsxA2 ASN 65 HA 0.01 0.03 0.43 -0.75 4.76 4.47 2jsxA2 ASN 65 HB2 0.03 0.37 0.14 -0.04 2.88 3.39 2jsxA2 ASN 65 HB3 0.05 -0.11 0.09 -0.04 2.79 2.78 2jsxA2 ASN 65 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.90 2jsxA2 ASN 65 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 2jsxA2 VAL 66 H 0.06 0.37 -0.57 -0.55 8.24 7.55 2jsxA2 VAL 66 HA 0.07 0.08 0.82 -0.75 4.13 4.34 2jsxA2 VAL 66 HB 0.09 0.05 0.15 -0.04 2.12 2.38 2jsxA2 VAL 66 HG13 0.05 -0.06 -0.14 -0.04 0.97 0.79 2jsxA2 VAL 66 HG23 0.24 0.03 -0.05 -0.04 0.95 1.13 2jsxA2 GLU 67 H 0.03 0.26 -0.02 -0.55 8.60 8.32 2jsxA2 GLU 67 HA 0.01 0.19 0.46 -0.75 4.29 4.21 2jsxA2 GLU 67 HB2 0.01 -0.03 0.20 -0.04 2.09 2.23 2jsxA2 GLU 67 HB3 0.01 0.00 0.12 -0.04 1.99 2.08 2jsxA2 GLU 67 HG2 0.01 0.12 -0.14 -0.04 2.34 2.28 2jsxA2 GLU 67 HG3 0.02 0.21 -0.15 -0.04 2.34 2.39 2jsxA2 GLY 68 H 0.02 0.57 -0.07 -0.55 8.43 8.41 2jsxA2 GLY 68 HA2 0.01 0.18 0.53 -0.51 4.01 4.22 2jsxA2 GLY 68 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 2jsxA2 VAL 69 H 0.01 0.18 0.20 -0.55 8.24 8.08 2jsxA2 VAL 69 HA 0.01 0.03 0.64 -0.75 4.13 4.05 2jsxA2 VAL 69 HB 0.01 0.07 0.02 -0.04 2.12 2.18 2jsxA2 VAL 69 HG13 0.01 -0.04 -0.33 -0.04 0.97 0.57 2jsxA2 VAL 69 HG23 0.02 0.04 -0.02 -0.04 0.95 0.94 2jsxA2 LEU 70 H 0.01 0.70 0.46 -0.55 8.37 8.99 2jsxA2 LEU 70 HA 0.01 0.12 0.70 -0.75 4.35 4.42 2jsxA2 LEU 70 HB2 0.01 0.03 0.17 -0.04 1.64 1.80 2jsxA2 LEU 70 HB3 0.01 -0.03 0.03 -0.04 1.64 1.61 2jsxA2 LEU 70 HG 0.01 -0.04 -0.03 -0.04 1.64 1.54 2jsxA2 LEU 70 HD13 0.01 -0.01 -0.08 -0.04 0.93 0.81 2jsxA2 LEU 70 HD23 0.01 0.00 -0.13 -0.04 0.89 0.73 2jsxA2 ALA 71 H 0.01 0.43 0.25 -0.55 8.40 8.55 2jsxA2 ALA 71 HA 0.00 0.21 0.99 -0.75 4.34 4.79 2jsxA2 ALA 71 HB3 0.01 0.00 0.02 -0.04 1.41 1.40 2jsxA2 VAL 72 H -0.00 0.26 0.06 -0.55 8.24 8.01 2jsxA2 VAL 72 HA 0.00 0.33 1.24 -0.75 4.13 4.95 2jsxA2 VAL 72 HB -0.01 0.01 -0.04 -0.04 2.12 2.04 2jsxA2 VAL 72 HG13 -0.02 0.01 0.06 -0.04 0.97 0.98 2jsxA2 VAL 72 HG23 -0.02 -0.01 -0.20 -0.04 0.95 0.69 2jsxA2 SER 73 H 0.01 0.77 0.23 -0.55 8.46 8.92 2jsxA2 SER 73 HA 0.03 0.17 0.99 -0.75 4.49 4.92 2jsxA2 SER 73 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 2jsxA2 SER 73 HB3 0.04 0.04 0.00 -0.04 3.93 3.96 2jsxA2 LEU 74 H 0.04 0.24 0.16 -0.55 8.37 8.27 2jsxA2 LEU 74 HA 0.04 0.14 0.81 -0.75 4.35 4.59 2jsxA2 LEU 74 HB2 0.00 0.08 0.09 -0.04 1.64 1.77 2jsxA2 LEU 74 HB3 0.11 -0.03 0.09 -0.04 1.64 1.77 2jsxA2 LEU 74 HG 0.02 0.05 -0.03 -0.04 1.64 1.65 2jsxA2 LEU 74 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 2jsxA2 LEU 74 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.90 2jsxA2 VAL 75 H 0.07 0.66 0.37 -0.55 8.24 8.79 2jsxA2 VAL 75 HA 0.06 0.07 0.30 -0.75 4.13 3.81 2jsxA2 VAL 75 HB 0.06 0.19 0.22 -0.04 2.12 2.54 2jsxA2 VAL 75 HG13 0.11 -0.01 0.02 -0.04 0.97 1.05 2jsxA2 VAL 75 HG23 0.06 -0.01 0.06 -0.04 0.95 1.02 2jsxA2 TYR 76 H 0.19 0.04 -0.55 -0.55 8.29 7.42 2jsxA2 TYR 76 HA 0.03 0.20 0.67 -0.75 4.56 4.72 2jsxA2 TYR 76 HB2 0.03 -0.05 0.01 -0.04 3.06 3.02 2jsxA2 TYR 76 HB3 0.05 -0.00 0.03 -0.04 2.98 3.01 2jsxA2 TYR 76 HD2 0.03 -0.01 0.03 -0.04 7.15 7.17 2jsxA2 TYR 76 HE2 0.02 -0.01 0.03 -0.04 6.85 6.85 2jsxA2 HIS 77 H 0.12 0.47 -0.48 -0.55 8.41 7.98 2jsxA2 HIS 77 HA -0.04 0.12 0.70 -0.75 4.63 4.66 2jsxA2 HIS 77 HB2 0.04 -0.01 -0.11 -0.04 3.26 3.14 2jsxA2 HIS 77 HB3 0.02 0.00 0.16 -0.04 3.20 3.34 2jsxA2 HIS 77 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 2jsxA2 HIS 77 HE1 -0.00 0.01 -0.07 -0.04 7.75 7.64 2jsxA2 GLN 78 H -0.29 0.20 -0.02 -0.55 8.47 7.81 2jsxA2 GLN 78 HA -0.06 0.11 0.80 -0.75 4.36 4.46 2jsxA2 GLN 78 HB2 -0.15 0.03 0.15 -0.04 2.15 2.13 2jsxA2 GLN 78 HB3 -0.08 -0.02 0.00 -0.04 2.02 1.88 2jsxA2 GLN 78 HG2 -0.13 -0.01 -0.09 -0.04 2.40 2.13 2jsxA2 GLN 78 HG3 -0.09 0.01 -0.01 -0.04 2.39 2.25 2jsxA2 GLN 78 HE21 -0.07 -0.02 -0.08 -0.04 6.97 6.77 2jsxA2 GLN 78 HE22 -0.01 0.06 -0.02 -0.04 7.69 7.68 2jsxA2 GLN 79 H 0.00 0.24 0.15 -0.55 8.47 8.32 2jsxA2 GLN 79 HA -0.03 0.13 0.65 -0.75 4.36 4.35 2jsxA2 GLN 79 HB2 0.17 -0.01 0.08 -0.04 2.15 2.34 2jsxA2 GLN 79 HB3 0.06 -0.09 0.16 -0.04 2.02 2.11 2jsxA2 GLN 79 HG2 0.05 -0.05 -0.02 -0.04 2.40 2.34 2jsxA2 GLN 79 HG3 0.03 0.25 -0.24 -0.04 2.39 2.40 2jsxA2 GLN 79 HE21 0.02 0.23 0.04 -0.04 6.97 7.22 2jsxA2 GLN 79 HE22 0.04 -0.16 0.11 -0.04 7.69 7.64 2jsxA2 GLU 80 H -0.00 -0.02 0.05 -0.55 8.60 8.08 2jsxA2 GLU 80 HA -0.01 0.02 0.26 -0.75 4.29 3.81 2jsxA2 GLU 80 HB2 -0.03 0.28 -0.03 -0.04 2.09 2.27 2jsxA2 GLU 80 HB3 -0.02 -0.15 0.17 -0.04 1.99 1.95 2jsxA2 GLU 80 HG2 -0.03 -0.00 -0.06 -0.04 2.34 2.21 2jsxA2 GLU 80 HG3 -0.05 -0.10 -0.64 -0.04 2.34 1.51 2jsxA2 GLU 81 H -0.01 0.10 0.14 -0.55 8.60 8.28 2jsxA2 GLU 81 HA 0.00 0.13 0.55 -0.75 4.29 4.22 2jsxA2 GLU 81 HB2 -0.00 0.02 0.07 -0.04 2.09 2.14 2jsxA2 GLU 81 HB3 -0.00 -0.02 0.10 -0.04 1.99 2.03 2jsxA2 GLU 81 HG2 -0.01 -0.05 0.10 -0.04 2.34 2.34 2jsxA2 GLU 81 HG3 -0.01 0.08 -0.11 -0.04 2.34 2.26 2jsxA2 GLN 82 H -0.01 -0.02 -0.16 -0.55 8.47 7.74 2jsxA2 GLN 82 HA -0.00 0.01 0.34 -0.75 4.36 3.95 2jsxA2 GLN 82 HB2 -0.01 -0.09 0.07 -0.04 2.15 2.08 2jsxA2 GLN 82 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 2jsxA2 GLN 82 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.25 2jsxA2 GLN 82 HG3 -0.01 0.04 -0.32 -0.04 2.39 2.06 2jsxA2 GLN 82 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2jsxA2 GLN 82 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 2jsxA2 GLY 83 H 0.01 0.16 0.24 -0.55 8.43 8.28 2jsxA2 GLY 83 HA2 0.01 0.19 0.86 -0.51 4.01 4.56 2jsxA2 GLY 83 HA3 0.02 -0.01 0.23 -0.51 4.01 3.74 2jsxA2 GLU 84 H 0.02 0.14 0.06 -0.55 8.60 8.27 2jsxA2 GLU 84 HA 0.01 0.09 0.38 -0.75 4.29 4.01 2jsxA2 GLU 84 HB2 0.01 -0.14 0.19 -0.04 2.09 2.11 2jsxA2 GLU 84 HB3 0.01 0.03 0.06 -0.04 1.99 2.04 2jsxA2 GLU 84 HG2 0.02 0.01 0.10 -0.04 2.34 2.43 2jsxA2 GLU 84 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 2jsxA2 GLU 85 H 0.01 0.16 -0.07 -0.55 8.60 8.16 2jsxA2 GLU 85 HA 0.02 0.12 0.63 -0.75 4.29 4.31 2jsxA2 GLU 85 HB2 -0.05 0.00 0.01 -0.04 2.09 2.02 2jsxA2 GLU 85 HB3 -0.01 0.11 -0.10 -0.04 1.99 1.95 2jsxA2 GLU 85 HG2 -0.01 -0.09 -0.01 -0.04 2.34 2.20 2jsxA2 GLU 85 HG3 -0.02 0.01 0.12 -0.04 2.34 2.41 2jsxA2 THR 86 H 0.06 0.25 -0.01 -0.55 8.28 8.03 2jsxA2 THR 86 HA 0.03 0.28 0.91 -0.75 4.39 4.85 2jsxA2 THR 86 HB 0.05 0.01 0.12 -0.04 4.32 4.46 2jsxA2 THR 86 HG23 0.03 -0.00 -0.08 -0.04 1.22 1.13 2jsxA2 PRO 87 HA 0.23 0.07 0.30 -0.51 4.44 4.53 2jsxA2 PRO 87 HB2 -0.00 0.05 0.24 -0.04 2.28 2.53 2jsxA2 PRO 87 HB3 -0.10 0.02 0.09 -0.04 2.02 1.99 2jsxA2 PRO 87 HG2 0.01 0.05 0.01 -0.04 2.03 2.06 2jsxA2 PRO 87 HG3 -0.02 0.05 0.08 -0.04 2.03 2.10 2jsxA2 PRO 87 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 2jsxA2 PRO 87 HD3 -0.01 0.33 0.21 -0.04 3.65 4.14 2jsxA2 ARG 88 H 0.11 0.44 -0.73 -0.55 8.46 7.73 2jsxA2 ARG 88 HA 0.04 0.22 0.79 -0.75 4.34 4.63 2jsxA2 ARG 88 HB2 0.03 0.01 -0.02 -0.04 1.90 1.87 2jsxA2 ARG 88 HB3 0.02 0.01 0.15 -0.04 1.80 1.93 2jsxA2 ARG 88 HG2 0.02 0.06 -0.09 -0.04 1.67 1.62 2jsxA2 ARG 88 HG3 0.03 -0.09 -0.24 -0.04 1.67 1.34 2jsxA2 ARG 88 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 2jsxA2 ARG 88 HD3 0.02 0.01 -0.01 -0.04 3.22 3.19 2jsxA2 SER 89 H 0.04 0.11 -0.25 -0.55 8.46 7.82 2jsxA2 SER 89 HA -0.08 0.21 0.82 -0.75 4.49 4.68 2jsxA2 SER 89 HB2 -0.64 0.01 -0.06 -0.04 3.95 3.21 2jsxA2 SER 89 HB3 -0.25 -0.01 0.04 -0.04 3.93 3.67 2jsxA2 HIS 90 H -0.08 0.18 0.04 -0.55 8.41 8.01 2jsxA2 HIS 90 HA -0.17 0.14 0.80 -0.75 4.63 4.65 2jsxA2 HIS 90 HB2 -0.11 0.03 0.03 -0.04 3.26 3.17 2jsxA2 HIS 90 HB3 -0.12 0.02 0.17 -0.04 3.20 3.22 2jsxA2 HIS 90 HD2 -0.26 0.04 -0.07 -0.04 6.97 6.63 2jsxA2 HIS 90 HE1 -0.05 -0.01 -0.10 -0.04 7.75 7.54 2jsxA2 HIS 91 H -0.25 0.29 0.04 -0.55 8.41 7.95 2jsxA2 HIS 91 HA -0.15 0.16 0.69 -0.75 4.63 4.57 2jsxA2 HIS 91 HB2 -0.55 0.00 0.15 -0.04 3.26 2.83 2jsxA2 HIS 91 HB3 -0.38 0.00 0.02 -0.04 3.20 2.80 2jsxA2 HIS 91 HD2 -0.16 0.18 0.02 -0.04 6.97 6.96 2jsxA2 HIS 91 HE1 -0.05 -0.00 -0.10 -0.04 7.75 7.56 2jsxA2 HIS 92 H -0.40 0.23 0.14 -0.55 8.41 7.84 2jsxA2 HIS 92 HA -0.31 0.09 0.38 -0.75 4.63 4.04 2jsxA2 HIS 92 HB2 0.02 -0.29 0.10 -0.04 3.26 3.05 2jsxA2 HIS 92 HB3 -0.02 0.27 0.09 -0.04 3.20 3.50 2jsxA2 HIS 92 HD2 0.06 0.02 -0.25 -0.04 6.97 6.76 2jsxA2 HIS 92 HE1 0.01 0.03 -0.06 -0.04 7.75 7.70 2jsxA2 HIS 93 H 0.09 0.19 0.08 -0.55 8.41 8.23 2jsxA2 HIS 93 HA 0.10 0.24 0.88 -0.75 4.63 5.10 2jsxA2 HIS 93 HB2 0.10 -0.02 0.00 -0.04 3.26 3.31 2jsxA2 HIS 93 HB3 0.09 0.07 0.12 -0.04 3.20 3.43 2jsxA2 HIS 93 HD2 0.05 0.05 0.04 -0.04 6.97 7.07 2jsxA2 HIS 93 HE1 0.17 0.01 -0.04 -0.04 7.75 7.84 2jsxA2 HIS 94 H 0.24 -0.10 -0.14 -0.55 8.41 7.86 2jsxA2 HIS 94 HA -0.04 -0.07 0.34 -0.75 4.63 4.10 2jsxA2 HIS 94 HB2 0.05 -0.01 -0.19 -0.04 3.26 3.08 2jsxA2 HIS 94 HB3 0.06 0.21 0.31 -0.04 3.20 3.74 2jsxA2 HIS 94 HD2 0.01 0.02 -0.04 -0.04 6.97 6.92 2jsxA2 HIS 94 HE1 -0.07 0.01 -0.03 -0.04 7.75 7.62 2jsxA2 HIS 95 H -0.06 0.13 0.02 -0.55 8.41 7.96 2jsxA2 HIS 95 HA -0.09 0.20 0.30 -0.75 4.63 4.29 2jsxA2 HIS 95 HB2 0.05 0.16 -0.22 -0.04 3.26 3.21 2jsxA2 HIS 95 HB3 0.03 -0.06 -0.06 -0.04 3.20 3.07 2jsxA2 HIS 95 HD2 0.01 -0.01 0.01 -0.04 6.97 6.93 2jsxA2 HIS 95 HE1 0.01 0.00 0.00 -0.04 7.75 7.73