============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 21 0.900 8.363 -2.337 13.049 -99.200 -91.000 PHE 31 1.000 3.203 3.491 7.588 -99.200 -91.000 HIS 37 0.900 2.694 7.513 5.118 -99.200 -91.000 HIS 41 0.900 1.661 12.089 4.475 -99.200 -91.000 HIS 42 0.900 4.397 7.922 0.053 -99.200 -91.000 TYR 49 0.840 3.577 2.299 -2.592 -99.200 -91.000 TRP 53 1.040 8.258 1.667 -4.280 -99.200 -91.000 TRP6 53 1.020 10.520 1.759 -3.674 -99.200 -91.000 TYR 59 0.840 3.899 -4.855 0.363 -99.200 -91.000 TYR 66 0.840 -5.234 -5.913 3.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jspA18 ALA 1 HA 0.02 -0.01 0.11 -0.75 4.34 3.71 2jspA18 ALA 1 HB3 0.05 -0.03 0.04 -0.04 1.41 1.43 2jspA18 VAL 2 H 0.02 0.10 0.05 -0.55 8.24 7.86 2jspA18 VAL 2 HA 0.01 0.07 0.30 -0.75 4.13 3.76 2jspA18 VAL 2 HB -0.01 0.01 0.13 -0.04 2.12 2.21 2jspA18 VAL 2 HG13 -0.01 0.00 0.00 -0.04 0.97 0.93 2jspA18 VAL 2 HG23 -0.01 0.01 0.01 -0.04 0.95 0.92 2jspA18 ASN 3 H 0.05 0.04 -0.39 -0.55 8.53 7.68 2jspA18 ASN 3 HA 0.05 0.05 0.45 -0.75 4.76 4.56 2jspA18 ASN 3 HB2 0.09 -0.02 0.20 -0.04 2.88 3.11 2jspA18 ASN 3 HB3 0.09 -0.01 0.08 -0.04 2.79 2.91 2jspA18 ASN 3 HD21 0.18 0.01 0.07 -0.04 7.03 7.26 2jspA18 ASN 3 HD22 0.28 0.03 0.02 -0.04 7.74 8.03 2jspA18 VAL 4 H 0.03 0.57 -0.02 -0.55 8.24 8.26 2jspA18 VAL 4 HA 0.02 0.11 0.34 -0.75 4.13 3.84 2jspA18 VAL 4 HB 0.01 -0.04 0.18 -0.04 2.12 2.24 2jspA18 VAL 4 HG13 0.01 0.04 -0.01 -0.04 0.97 0.98 2jspA18 VAL 4 HG23 0.02 0.04 0.08 -0.04 0.95 1.04 2jspA18 GLU 5 H 0.03 0.66 -0.07 -0.55 8.60 8.67 2jspA18 GLU 5 HA 0.02 -0.03 0.28 -0.75 4.29 3.80 2jspA18 GLU 5 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 2jspA18 GLU 5 HB3 0.01 0.12 0.26 -0.04 1.99 2.34 2jspA18 GLU 5 HG2 0.02 0.02 -0.12 -0.04 2.34 2.22 2jspA18 GLU 5 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 2jspA18 LYS 6 H 0.05 0.05 -0.07 -0.55 8.42 7.89 2jspA18 LYS 6 HA 0.04 0.06 0.51 -0.75 4.32 4.17 2jspA18 LYS 6 HB2 0.03 0.18 -0.54 -0.04 1.87 1.50 2jspA18 LYS 6 HB3 0.03 -0.01 -0.12 -0.04 1.79 1.66 2jspA18 LYS 6 HG2 0.03 0.05 -0.08 -0.04 1.46 1.42 2jspA18 LYS 6 HG3 0.03 -0.02 0.08 -0.04 1.46 1.51 2jspA18 LYS 6 HD2 0.02 0.05 -0.03 -0.04 1.69 1.68 2jspA18 LYS 6 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2jspA18 LYS 6 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 2jspA18 LYS 6 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2jspA18 GLN 7 H 0.06 -0.02 0.05 -0.55 8.47 8.00 2jspA18 GLN 7 HA 0.08 0.19 0.29 -0.75 4.36 4.17 2jspA18 GLN 7 HB2 0.12 0.13 -0.13 -0.04 2.15 2.22 2jspA18 GLN 7 HB3 0.15 -0.11 -0.13 -0.04 2.02 1.89 2jspA18 GLN 7 HG2 0.18 0.26 0.19 -0.04 2.40 2.99 2jspA18 GLN 7 HG3 0.12 -0.07 0.14 -0.04 2.39 2.55 2jspA18 GLN 7 HE21 0.06 0.06 0.04 -0.04 6.97 7.09 2jspA18 GLN 7 HE22 0.03 -0.00 -0.00 -0.04 7.69 7.68 2jspA18 LYS 8 H 0.10 0.14 -0.25 -0.55 8.42 7.87 2jspA18 LYS 8 HA 0.09 0.11 -0.02 -0.75 4.32 3.74 2jspA18 LYS 8 HB2 0.04 0.00 0.01 -0.04 1.87 1.88 2jspA18 LYS 8 HB3 0.04 -0.01 -0.09 -0.04 1.79 1.69 2jspA18 LYS 8 HG2 0.05 -0.06 0.04 -0.04 1.46 1.45 2jspA18 LYS 8 HG3 0.05 0.06 -0.03 -0.04 1.46 1.51 2jspA18 LYS 8 HD2 0.03 0.07 0.04 -0.04 1.69 1.79 2jspA18 LYS 8 HD3 0.02 -0.08 -0.00 -0.04 1.68 1.58 2jspA18 LYS 8 HE2 0.03 -0.06 -0.01 -0.04 2.99 2.90 2jspA18 LYS 8 HE3 0.03 0.08 -0.04 -0.04 2.99 3.02 2jspA18 PRO 9 HA 0.18 -0.09 0.70 -0.51 4.44 4.71 2jspA18 PRO 9 HB2 0.21 0.03 0.06 -0.04 2.28 2.55 2jspA18 PRO 9 HB3 0.48 0.05 0.11 -0.04 2.02 2.62 2jspA18 PRO 9 HG2 0.10 0.01 0.14 -0.04 2.03 2.24 2jspA18 PRO 9 HG3 0.13 0.07 0.07 -0.04 2.03 2.26 2jspA18 PRO 9 HD2 0.09 0.13 0.16 -0.04 3.68 4.02 2jspA18 PRO 9 HD3 0.17 0.15 0.01 -0.04 3.65 3.94 2jspA18 ALA 10 H -0.18 0.05 0.16 -0.55 8.40 7.89 2jspA18 ALA 10 HA -0.07 0.08 0.45 -0.75 4.34 4.05 2jspA18 ALA 10 HB3 -0.16 0.00 -0.06 -0.04 1.41 1.15 2jspA18 VAL 11 H -0.03 0.51 -0.18 -0.55 8.24 7.99 2jspA18 VAL 11 HA 0.00 0.02 0.12 -0.75 4.13 3.52 2jspA18 VAL 11 HB -0.03 -0.20 0.17 -0.04 2.12 2.03 2jspA18 VAL 11 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.91 2jspA18 VAL 11 HG23 -0.07 0.05 -0.23 -0.04 0.95 0.67 2jspA18 SER 12 H -0.02 0.07 0.10 -0.55 8.46 8.07 2jspA18 SER 12 HA -0.00 0.22 0.72 -0.75 4.49 4.68 2jspA18 SER 12 HB2 0.02 0.08 0.11 -0.04 3.95 4.11 2jspA18 SER 12 HB3 -0.02 -0.04 0.04 -0.04 3.93 3.87 2jspA18 VAL 13 H -0.10 0.22 0.10 -0.55 8.24 7.91 2jspA18 VAL 13 HA -0.33 0.09 0.21 -0.75 4.13 3.34 2jspA18 VAL 13 HB -0.27 0.05 0.12 -0.04 2.12 1.98 2jspA18 VAL 13 HG13 -0.07 0.02 -0.01 -0.04 0.97 0.86 2jspA18 VAL 13 HG23 -0.55 0.02 0.01 -0.04 0.95 0.39 2jspA18 ARG 14 H -0.07 0.02 -0.45 -0.55 8.46 7.40 2jspA18 ARG 14 HA -0.04 0.05 0.36 -0.75 4.34 3.95 2jspA18 ARG 14 HB2 -0.03 0.00 -0.01 -0.04 1.90 1.82 2jspA18 ARG 14 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 2jspA18 ARG 14 HG2 -0.02 0.03 0.03 -0.04 1.67 1.67 2jspA18 ARG 14 HG3 -0.03 -0.08 0.00 -0.04 1.67 1.52 2jspA18 ARG 14 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 2jspA18 ARG 14 HD3 -0.01 0.01 -0.00 -0.04 3.22 3.17 2jspA18 LYS 15 H -0.07 0.45 -0.24 -0.55 8.42 8.01 2jspA18 LYS 15 HA -0.05 0.21 0.67 -0.75 4.32 4.40 2jspA18 LYS 15 HB2 -0.04 -0.07 -0.09 -0.04 1.87 1.63 2jspA18 LYS 15 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.73 2jspA18 LYS 15 HG2 -0.05 0.02 0.07 -0.04 1.46 1.45 2jspA18 LYS 15 HG3 -0.04 0.03 0.08 -0.04 1.46 1.49 2jspA18 LYS 15 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 2jspA18 LYS 15 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 2jspA18 LYS 15 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2jspA18 LYS 15 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2jspA18 SER 16 H -0.11 0.57 -0.14 -0.55 8.46 8.24 2jspA18 SER 16 HA -0.12 0.10 0.43 -0.75 4.49 4.14 2jspA18 SER 16 HB2 -0.35 -0.10 0.08 -0.04 3.95 3.54 2jspA18 SER 16 HB3 -0.16 0.01 0.09 -0.04 3.93 3.83 2jspA18 VAL 17 H -0.02 0.14 -0.09 -0.55 8.24 7.72 2jspA18 VAL 17 HA 0.00 0.04 0.68 -0.75 4.13 4.10 2jspA18 VAL 17 HB 0.03 0.01 0.15 -0.04 2.12 2.26 2jspA18 VAL 17 HG13 -0.00 -0.00 -0.01 -0.04 0.97 0.91 2jspA18 VAL 17 HG23 0.10 -0.01 -0.01 -0.04 0.95 0.99 2jspA18 GLN 18 H -0.13 0.42 0.29 -0.55 8.47 8.49 2jspA18 GLN 18 HA -0.16 0.15 0.61 -0.75 4.36 4.20 2jspA18 GLN 18 HB2 -0.62 0.16 0.02 -0.04 2.15 1.67 2jspA18 GLN 18 HB3 -0.48 -0.18 0.14 -0.04 2.02 1.46 2jspA18 GLN 18 HG2 -0.11 -0.01 -0.02 -0.04 2.40 2.22 2jspA18 GLN 18 HG3 -0.11 0.12 -0.59 -0.04 2.39 1.76 2jspA18 GLN 18 HE21 -0.06 0.34 -0.06 -0.04 6.97 7.14 2jspA18 GLN 18 HE22 -0.03 -0.09 -0.07 -0.04 7.69 7.46 2jspA18 ASP 19 H -0.41 0.17 0.08 -0.55 8.40 7.70 2jspA18 ASP 19 HA -0.07 0.04 0.29 -0.75 4.63 4.14 2jspA18 ASP 19 HB2 0.05 0.00 0.18 -0.04 2.71 2.90 2jspA18 ASP 19 HB3 0.03 0.03 0.09 -0.04 2.70 2.81 2jspA18 ASP 20 H -0.04 0.28 0.39 -0.55 8.40 8.48 2jspA18 ASP 20 HA 0.02 0.00 0.33 -0.75 4.63 4.23 2jspA18 ASP 20 HB2 0.04 0.00 -0.15 -0.04 2.71 2.56 2jspA18 ASP 20 HB3 0.06 -0.01 0.24 -0.04 2.70 2.95 2jspA18 HIS 21 H -0.10 0.32 -0.61 -0.55 8.41 7.47 2jspA18 HIS 21 HA 0.01 0.05 0.15 -0.75 4.63 4.09 2jspA18 HIS 21 HB2 -0.08 -0.08 -0.19 -0.04 3.26 2.88 2jspA18 HIS 21 HB3 -0.02 0.13 -0.22 -0.04 3.20 3.05 2jspA18 HIS 21 HD2 -0.09 0.02 -0.23 -0.04 6.97 6.62 2jspA18 HIS 21 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.67 2jspA18 ILE 22 H 0.12 0.76 0.17 -0.55 8.25 8.75 2jspA18 ILE 22 HA 0.01 0.30 0.94 -0.75 4.18 4.67 2jspA18 ILE 22 HB 0.07 -0.04 -0.14 -0.04 1.89 1.74 2jspA18 ILE 22 HG12 0.13 0.03 -0.17 -0.04 1.49 1.44 2jspA18 ILE 22 HG13 0.10 0.06 -0.18 -0.04 1.21 1.16 2jspA18 ILE 22 HG23 0.22 -0.00 -0.30 -0.04 0.93 0.80 2jspA18 ILE 22 HD13 0.25 0.00 -0.18 -0.04 0.88 0.91 2jspA18 VAL 23 H -0.04 0.70 0.19 -0.55 8.24 8.54 2jspA18 VAL 23 HA -0.25 -0.01 0.45 -0.75 4.13 3.57 2jspA18 VAL 23 HB -0.06 -0.02 -0.02 -0.04 2.12 1.98 2jspA18 VAL 23 HG13 -0.11 0.03 0.01 -0.04 0.97 0.86 2jspA18 VAL 23 HG23 -0.11 -0.02 -0.11 -0.04 0.95 0.67 2jspA18 CYS 24 H -0.33 0.55 0.09 -0.55 8.50 8.26 2jspA18 CYS 24 HA 0.07 0.02 0.44 -0.75 4.58 4.36 2jspA18 CYS 24 HB2 -0.05 0.03 0.08 -0.04 2.97 2.99 2jspA18 CYS 24 HB3 -0.06 -0.15 0.14 -0.04 2.97 2.87 2jspA18 LEU 25 H -0.11 0.24 0.24 -0.55 8.37 8.19 2jspA18 LEU 25 HA -0.50 -0.06 0.70 -0.75 4.35 3.74 2jspA18 LEU 25 HB2 -0.57 -0.00 0.14 -0.04 1.64 1.17 2jspA18 LEU 25 HB3 -2.35 0.02 0.06 -0.04 1.64 -0.68 2jspA18 LEU 25 HG -0.99 -0.03 0.00 -0.04 1.64 0.58 2jspA18 LEU 25 HD13 -1.11 0.01 -0.06 -0.04 0.93 -0.27 2jspA18 LEU 25 HD23 -0.34 0.01 -0.06 -0.04 0.89 0.46 2jspA18 GLU 26 H -0.19 0.07 0.19 -0.55 8.60 8.12 2jspA18 GLU 26 HA 0.39 0.02 0.18 -0.75 4.29 4.12 2jspA18 GLU 26 HB2 0.93 -0.06 -0.21 -0.04 2.09 2.70 2jspA18 GLU 26 HB3 0.34 0.15 -0.00 -0.04 1.99 2.44 2jspA18 GLU 26 HG2 0.33 0.01 0.12 -0.04 2.34 2.76 2jspA18 GLU 26 HG3 0.37 -0.01 0.02 -0.04 2.34 2.68 2jspA18 CYS 27 H 0.07 0.17 -0.60 -0.55 8.50 7.60 2jspA18 CYS 27 HA 0.25 0.16 0.92 -0.75 4.58 5.15 2jspA18 CYS 27 HB2 0.54 0.11 -0.19 -0.04 2.97 3.39 2jspA18 CYS 27 HB3 0.21 -0.02 0.05 -0.04 2.97 3.17 2jspA18 GLY 28 H -0.00 0.68 0.14 -0.55 8.43 8.70 2jspA18 GLY 28 HA2 -0.04 0.02 0.31 -0.51 4.01 3.78 2jspA18 GLY 28 HA3 -0.01 0.14 0.69 -0.51 4.01 4.32 2jspA18 GLY 29 H -0.03 0.11 -0.33 -0.55 8.43 7.63 2jspA18 GLY 29 HA2 -0.15 0.02 0.37 -0.51 4.01 3.73 2jspA18 GLY 29 HA3 -0.16 0.02 0.25 -0.51 4.01 3.61 2jspA18 SER 30 H -0.29 0.14 0.19 -0.55 8.46 7.97 2jspA18 SER 30 HA -0.80 0.23 0.85 -0.75 4.49 4.01 2jspA18 SER 30 HB2 -0.17 0.08 -0.11 -0.04 3.95 3.71 2jspA18 SER 30 HB3 -0.22 -0.01 -0.05 -0.04 3.93 3.61 2jspA18 PHE 31 H -0.45 0.51 0.18 -0.55 8.34 8.03 2jspA18 PHE 31 HA -0.04 0.14 0.61 -0.75 4.62 4.58 2jspA18 PHE 31 HB2 -0.06 -0.12 0.06 -0.04 3.15 2.99 2jspA18 PHE 31 HB3 -0.09 0.16 -0.09 -0.04 3.06 3.00 2jspA18 PHE 31 HD2 -0.15 -0.09 -0.31 -0.04 7.28 6.68 2jspA18 PHE 31 HE2 -0.64 -0.02 -0.18 -0.04 7.38 6.50 2jspA18 PHE 31 HZ -0.14 -0.02 -0.05 -0.04 7.32 7.08 2jspA18 LYS 32 H 0.17 0.21 0.16 -0.55 8.42 8.41 2jspA18 LYS 32 HA 0.11 0.10 0.47 -0.75 4.32 4.25 2jspA18 LYS 32 HB2 0.06 0.01 0.14 -0.04 1.87 2.04 2jspA18 LYS 32 HB3 0.05 -0.03 0.14 -0.04 1.79 1.91 2jspA18 LYS 32 HG2 0.07 0.06 0.05 -0.04 1.46 1.60 2jspA18 LYS 32 HG3 0.07 0.05 0.11 -0.04 1.46 1.65 2jspA18 LYS 32 HD2 0.04 0.05 0.06 -0.04 1.69 1.81 2jspA18 LYS 32 HD3 0.03 -0.02 0.05 -0.04 1.68 1.71 2jspA18 LYS 32 HE2 0.04 -0.07 0.05 -0.04 2.99 2.96 2jspA18 LYS 32 HE3 0.04 0.00 0.03 -0.04 2.99 3.01 2jspA18 SER 33 H 0.16 0.12 -0.54 -0.55 8.46 7.66 2jspA18 SER 33 HA -0.07 0.03 0.82 -0.75 4.49 4.52 2jspA18 SER 33 HB2 -0.14 -0.08 0.01 -0.04 3.95 3.70 2jspA18 SER 33 HB3 -0.06 0.13 -0.11 -0.04 3.93 3.85 2jspA18 LEU 34 H -0.03 0.26 -0.04 -0.55 8.37 8.01 2jspA18 LEU 34 HA -0.34 0.07 0.45 -0.75 4.35 3.78 2jspA18 LEU 34 HB2 0.27 0.04 -0.10 -0.04 1.64 1.81 2jspA18 LEU 34 HB3 0.04 -0.01 0.12 -0.04 1.64 1.74 2jspA18 LEU 34 HG 0.32 -0.03 0.01 -0.04 1.64 1.90 2jspA18 LEU 34 HD13 0.24 -0.01 -0.14 -0.04 0.93 0.99 2jspA18 LEU 34 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.71 2jspA18 LYS 35 H -0.16 0.64 0.14 -0.55 8.42 8.48 2jspA18 LYS 35 HA -0.11 0.02 0.25 -0.75 4.32 3.73 2jspA18 LYS 35 HB2 -0.20 0.05 0.10 -0.04 1.87 1.78 2jspA18 LYS 35 HB3 -0.13 -0.06 0.11 -0.04 1.79 1.67 2jspA18 LYS 35 HG2 -0.07 0.01 0.05 -0.04 1.46 1.41 2jspA18 LYS 35 HG3 -0.10 -0.02 0.04 -0.04 1.46 1.34 2jspA18 LYS 35 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 2jspA18 LYS 35 HD3 -0.04 0.01 -0.02 -0.04 1.68 1.59 2jspA18 LYS 35 HE2 -0.06 -0.03 -0.19 -0.04 2.99 2.67 2jspA18 LYS 35 HE3 -0.05 0.02 -0.28 -0.04 2.99 2.64 2jspA18 ARG 36 H -0.15 0.06 -0.14 -0.55 8.46 7.68 2jspA18 ARG 36 HA -0.08 0.06 0.33 -0.75 4.34 3.90 2jspA18 ARG 36 HB2 -0.09 0.06 0.01 -0.04 1.90 1.84 2jspA18 ARG 36 HB3 -0.08 0.01 0.07 -0.04 1.80 1.75 2jspA18 ARG 36 HG2 -0.13 -0.02 0.01 -0.04 1.67 1.50 2jspA18 ARG 36 HG3 -0.23 0.07 -0.03 -0.04 1.67 1.43 2jspA18 ARG 36 HD2 -0.13 0.04 -0.02 -0.04 3.22 3.07 2jspA18 ARG 36 HD3 -0.11 0.00 0.01 -0.04 3.22 3.08 2jspA18 HIS 37 H -0.22 0.18 -0.04 -0.55 8.41 7.78 2jspA18 HIS 37 HA -0.26 -0.00 0.34 -0.75 4.63 3.96 2jspA18 HIS 37 HB2 -0.55 -0.04 0.10 -0.04 3.26 2.73 2jspA18 HIS 37 HB3 -0.65 0.13 0.14 -0.04 3.20 2.78 2jspA18 HIS 37 HD2 0.23 0.02 -0.13 -0.04 6.97 7.04 2jspA18 HIS 37 HE1 -0.05 0.01 -0.01 -0.04 7.75 7.65 2jspA18 LEU 38 H -0.10 0.76 -0.30 -0.55 8.37 8.19 2jspA18 LEU 38 HA -0.04 -0.07 0.42 -0.75 4.35 3.90 2jspA18 LEU 38 HB2 -0.19 -0.06 -0.10 -0.04 1.64 1.25 2jspA18 LEU 38 HB3 -0.14 0.12 0.12 -0.04 1.64 1.70 2jspA18 LEU 38 HG -0.56 -0.13 -0.08 -0.04 1.64 0.83 2jspA18 LEU 38 HD13 -0.10 0.05 -0.27 -0.04 0.93 0.57 2jspA18 LEU 38 HD23 -1.07 -0.03 -0.00 -0.04 0.89 -0.26 2jspA18 THR 39 H -0.08 0.57 0.08 -0.55 8.28 8.30 2jspA18 THR 39 HA -0.03 -0.03 -0.17 -0.75 4.39 3.41 2jspA18 THR 39 HB -0.04 -0.01 -0.01 -0.04 4.32 4.22 2jspA18 THR 39 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 2jspA18 THR 40 H -0.08 0.60 -0.22 -0.55 8.28 8.03 2jspA18 THR 40 HA -0.01 0.01 0.65 -0.75 4.39 4.28 2jspA18 THR 40 HB -0.12 -0.02 0.05 -0.04 4.32 4.18 2jspA18 THR 40 HG23 0.10 -0.02 -0.15 -0.04 1.22 1.10 2jspA18 HIS 41 H -0.15 0.82 0.25 -0.55 8.41 8.79 2jspA18 HIS 41 HA -0.20 0.11 0.72 -0.75 4.63 4.51 2jspA18 HIS 41 HB2 -0.77 0.08 0.23 -0.04 3.26 2.75 2jspA18 HIS 41 HB3 -0.58 -0.03 0.05 -0.04 3.20 2.60 2jspA18 HIS 41 HD2 -0.06 -0.04 0.02 -0.04 6.97 6.85 2jspA18 HIS 41 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 2jspA18 HIS 42 H -0.40 0.11 0.20 -0.55 8.41 7.78 2jspA18 HIS 42 HA 0.01 -0.00 0.50 -0.75 4.63 4.38 2jspA18 HIS 42 HB2 -0.14 0.09 0.10 -0.04 3.26 3.26 2jspA18 HIS 42 HB3 0.02 -0.06 0.11 -0.04 3.20 3.24 2jspA18 HIS 42 HD2 -0.27 0.07 0.04 -0.04 6.97 6.77 2jspA18 HIS 42 HE1 0.18 0.08 -0.26 -0.04 7.75 7.70 2jspA18 SER 43 H -0.01 0.22 -0.59 -0.55 8.46 7.53 2jspA18 SER 43 HA -0.01 0.39 0.14 -0.75 4.49 4.26 2jspA18 SER 43 HB2 0.02 0.12 0.22 -0.04 3.95 4.27 2jspA18 SER 43 HB3 0.01 -0.26 0.18 -0.04 3.93 3.82 2jspA18 MET 44 H 0.01 0.09 0.05 -0.55 8.47 8.08 2jspA18 MET 44 HA 0.03 -0.05 0.29 -0.75 4.52 4.03 2jspA18 MET 44 HB2 0.07 0.23 -0.17 -0.04 2.15 2.24 2jspA18 MET 44 HB3 0.07 -0.16 0.08 -0.04 2.03 1.98 2jspA18 MET 44 HG2 0.05 -0.05 -0.04 -0.04 2.63 2.54 2jspA18 MET 44 HG3 0.05 0.10 -0.30 -0.04 2.56 2.38 2jspA18 MET 44 HE3 0.15 0.06 -0.15 -0.04 2.10 2.12 2jspA18 THR 45 H 0.04 0.07 0.12 -0.55 8.28 7.96 2jspA18 THR 45 HA 0.02 0.18 0.64 -0.75 4.39 4.47 2jspA18 THR 45 HB 0.04 -0.07 0.03 -0.04 4.32 4.28 2jspA18 THR 45 HG23 0.02 0.03 0.07 -0.04 1.22 1.30 2jspA18 PRO 46 HA 0.13 0.13 0.24 -0.51 4.44 4.43 2jspA18 PRO 46 HB2 -0.01 0.08 0.07 -0.04 2.28 2.39 2jspA18 PRO 46 HB3 -0.02 0.03 0.14 -0.04 2.02 2.12 2jspA18 PRO 46 HG2 0.02 -0.04 0.14 -0.04 2.03 2.11 2jspA18 PRO 46 HG3 -0.03 0.06 0.11 -0.04 2.03 2.14 2jspA18 PRO 46 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 2jspA18 PRO 46 HD3 -0.01 0.25 0.23 -0.04 3.65 4.08 2jspA18 GLU 47 H 0.06 0.11 -0.09 -0.55 8.60 8.13 2jspA18 GLU 47 HA 0.07 0.12 0.32 -0.75 4.29 4.05 2jspA18 GLU 47 HB2 0.05 -0.05 0.12 -0.04 2.09 2.17 2jspA18 GLU 47 HB3 0.05 0.06 0.01 -0.04 1.99 2.06 2jspA18 GLU 47 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 2jspA18 GLU 47 HG3 0.04 0.02 0.05 -0.04 2.34 2.42 2jspA18 GLU 48 H 0.08 0.08 -0.27 -0.55 8.60 7.94 2jspA18 GLU 48 HA 0.07 0.04 0.29 -0.75 4.29 3.93 2jspA18 GLU 48 HB2 0.06 -0.10 0.13 -0.04 2.09 2.15 2jspA18 GLU 48 HB3 0.09 0.09 0.04 -0.04 1.99 2.17 2jspA18 GLU 48 HG2 0.05 0.02 0.02 -0.04 2.34 2.39 2jspA18 GLU 48 HG3 0.06 0.02 0.06 -0.04 2.34 2.43 2jspA18 TYR 49 H 0.22 0.51 -0.17 -0.55 8.29 8.30 2jspA18 TYR 49 HA 0.11 0.02 0.34 -0.75 4.56 4.28 2jspA18 TYR 49 HB2 0.08 0.08 -0.05 -0.04 3.06 3.13 2jspA18 TYR 49 HB3 0.07 0.13 0.09 -0.04 2.98 3.23 2jspA18 TYR 49 HD2 0.13 0.01 -0.03 -0.04 7.15 7.21 2jspA18 TYR 49 HE2 0.12 -0.01 -0.08 -0.04 6.85 6.85 2jspA18 ARG 50 H 0.13 0.52 -0.17 -0.55 8.46 8.40 2jspA18 ARG 50 HA -0.05 -0.03 0.36 -0.75 4.34 3.87 2jspA18 ARG 50 HB2 0.11 -0.03 0.10 -0.04 1.90 2.04 2jspA18 ARG 50 HB3 0.11 0.06 0.07 -0.04 1.80 2.00 2jspA18 ARG 50 HG2 0.08 -0.09 0.04 -0.04 1.67 1.66 2jspA18 ARG 50 HG3 0.06 0.30 0.10 -0.04 1.67 2.09 2jspA18 ARG 50 HD2 0.04 -0.04 -0.61 -0.04 3.22 2.57 2jspA18 ARG 50 HD3 0.07 0.29 -0.06 -0.04 3.22 3.48 2jspA18 GLU 51 H 0.05 0.37 -0.37 -0.55 8.60 8.10 2jspA18 GLU 51 HA 0.01 -0.01 0.29 -0.75 4.29 3.83 2jspA18 GLU 51 HB2 0.04 0.01 0.12 -0.04 2.09 2.22 2jspA18 GLU 51 HB3 0.03 0.11 0.15 -0.04 1.99 2.24 2jspA18 GLU 51 HG2 0.00 0.01 -0.01 -0.04 2.34 2.30 2jspA18 GLU 51 HG3 0.01 -0.04 0.04 -0.04 2.34 2.31 2jspA18 LYS 52 H 0.02 0.32 -0.17 -0.55 8.42 8.04 2jspA18 LYS 52 HA -0.09 0.00 0.30 -0.75 4.32 3.78 2jspA18 LYS 52 HB2 0.05 -0.04 0.10 -0.04 1.87 1.94 2jspA18 LYS 52 HB3 0.08 0.29 0.23 -0.04 1.79 2.36 2jspA18 LYS 52 HG2 0.16 0.00 -0.01 -0.04 1.46 1.57 2jspA18 LYS 52 HG3 -0.42 -0.01 -0.17 -0.04 1.46 0.82 2jspA18 LYS 52 HD2 -0.25 -0.00 0.04 -0.04 1.69 1.44 2jspA18 LYS 52 HD3 -0.06 -0.01 0.01 -0.04 1.68 1.58 2jspA18 LYS 52 HE2 -0.06 0.01 -0.04 -0.04 2.99 2.87 2jspA18 LYS 52 HE3 -0.65 -0.02 -0.09 -0.04 2.99 2.18 2jspA18 TRP 53 H 0.03 0.34 -0.12 -0.55 7.97 7.67 2jspA18 TRP 53 HA -0.09 0.08 0.46 -0.75 4.62 4.32 2jspA18 TRP 53 HB2 -0.31 0.04 0.11 -0.04 3.23 3.04 2jspA18 TRP 53 HB3 -0.17 -0.07 0.16 -0.04 3.23 3.12 2jspA18 TRP 53 HD1 -0.57 0.13 -0.02 -0.04 7.22 6.71 2jspA18 TRP 53 HE1 0.12 0.05 -0.16 -0.04 10.20 10.16 2jspA18 TRP 53 HE3 -0.08 -0.00 0.08 -0.04 7.59 7.54 2jspA18 TRP 53 HZ2 0.05 0.01 -0.01 -0.04 7.44 7.45 2jspA18 TRP 53 HZ3 -0.03 0.04 -0.00 -0.04 7.13 7.10 2jspA18 TRP 53 HH2 0.01 -0.04 0.06 -0.04 7.19 7.18 2jspA18 ASP 54 H -0.03 0.40 -0.62 -0.55 8.40 7.60 2jspA18 ASP 54 HA 0.00 -0.00 0.20 -0.75 4.63 4.07 2jspA18 ASP 54 HB2 -0.01 0.04 0.15 -0.04 2.71 2.84 2jspA18 ASP 54 HB3 -0.01 -0.10 0.17 -0.04 2.70 2.72 2jspA18 LEU 55 H 0.05 0.61 -0.21 -0.55 8.37 8.28 2jspA18 LEU 55 HA 0.02 0.04 0.02 -0.75 4.35 3.67 2jspA18 LEU 55 HB2 0.05 0.09 0.12 -0.04 1.64 1.85 2jspA18 LEU 55 HB3 0.10 -0.10 0.07 -0.04 1.64 1.67 2jspA18 LEU 55 HG -0.26 -0.04 -0.01 -0.04 1.64 1.29 2jspA18 LEU 55 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2jspA18 LEU 55 HD23 -0.23 -0.00 -0.02 -0.04 0.89 0.59 2jspA18 PRO 56 HA 0.03 0.01 0.31 -0.51 4.44 4.28 2jspA18 PRO 56 HB2 0.02 0.01 0.09 -0.04 2.28 2.36 2jspA18 PRO 56 HB3 0.01 0.07 0.17 -0.04 2.02 2.23 2jspA18 PRO 56 HG2 -0.00 -0.01 0.08 -0.04 2.03 2.05 2jspA18 PRO 56 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 2jspA18 PRO 56 HD2 -0.02 -0.03 0.14 -0.04 3.68 3.74 2jspA18 PRO 56 HD3 0.01 0.34 0.17 -0.04 3.65 4.13 2jspA18 VAL 57 H 0.04 0.13 0.14 -0.55 8.24 8.00 2jspA18 VAL 57 HA 0.04 0.00 0.26 -0.75 4.13 3.68 2jspA18 VAL 57 HB 0.04 -0.04 -0.05 -0.04 2.12 2.02 2jspA18 VAL 57 HG13 0.07 0.04 -0.19 -0.04 0.97 0.84 2jspA18 VAL 57 HG23 0.04 0.00 0.04 -0.04 0.95 0.99 2jspA18 ASP 58 H 0.08 0.35 -0.46 -0.55 8.40 7.82 2jspA18 ASP 58 HA 0.12 0.06 0.26 -0.75 4.63 4.31 2jspA18 ASP 58 HB2 0.06 -0.06 0.15 -0.04 2.71 2.82 2jspA18 ASP 58 HB3 0.06 -0.01 0.03 -0.04 2.70 2.75 2jspA18 TYR 59 H 0.29 0.20 -0.13 -0.55 8.29 8.09 2jspA18 TYR 59 HA 0.03 0.07 0.17 -0.75 4.56 4.08 2jspA18 TYR 59 HB2 0.01 0.02 0.03 -0.04 3.06 3.08 2jspA18 TYR 59 HB3 0.01 0.08 0.04 -0.04 2.98 3.06 2jspA18 TYR 59 HD2 -0.01 -0.02 -0.09 -0.04 7.15 6.99 2jspA18 TYR 59 HE2 -0.01 -0.02 -0.14 -0.04 6.85 6.64 2jspA18 PRO 60 HA -0.25 0.03 0.49 -0.51 4.44 4.19 2jspA18 PRO 60 HB2 -0.13 -0.03 0.02 -0.04 2.28 2.09 2jspA18 PRO 60 HB3 0.19 0.03 0.09 -0.04 2.02 2.29 2jspA18 PRO 60 HG2 -0.01 0.06 0.14 -0.04 2.03 2.18 2jspA18 PRO 60 HG3 0.07 0.04 0.08 -0.04 2.03 2.18 2jspA18 PRO 60 HD2 0.08 0.07 0.19 -0.04 3.68 3.98 2jspA18 PRO 60 HD3 0.03 0.16 0.13 -0.04 3.65 3.93 2jspA18 MET 61 H -0.44 0.16 0.17 -0.55 8.47 7.81 2jspA18 MET 61 HA -0.30 0.20 0.41 -0.75 4.52 4.08 2jspA18 MET 61 HB2 -0.21 -0.02 0.17 -0.04 2.15 2.05 2jspA18 MET 61 HB3 -0.11 -0.18 0.22 -0.04 2.03 1.92 2jspA18 MET 61 HG2 0.14 -0.00 -0.01 -0.04 2.63 2.72 2jspA18 MET 61 HG3 0.06 0.07 -0.07 -0.04 2.56 2.58 2jspA18 MET 61 HE3 0.29 0.01 -0.09 -0.04 2.10 2.27 2jspA18 VAL 62 H -0.30 0.46 -0.61 -0.55 8.24 7.24 2jspA18 VAL 62 HA -0.12 -0.08 0.79 -0.75 4.13 3.97 2jspA18 VAL 62 HB -0.48 0.01 0.05 -0.04 2.12 1.66 2jspA18 VAL 62 HG13 0.02 0.04 0.15 -0.04 0.97 1.13 2jspA18 VAL 62 HG23 -0.51 -0.04 -0.16 -0.04 0.95 0.20 2jspA18 ALA 63 H 0.01 0.61 0.24 -0.55 8.40 8.72 2jspA18 ALA 63 HA 0.04 0.03 0.40 -0.75 4.34 4.06 2jspA18 ALA 63 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 2jspA18 PRO 64 HA 0.04 0.11 0.38 -0.51 4.44 4.46 2jspA18 PRO 64 HB2 0.01 0.04 0.26 -0.04 2.28 2.55 2jspA18 PRO 64 HB3 0.01 0.04 0.15 -0.04 2.02 2.19 2jspA18 PRO 64 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 2jspA18 PRO 64 HG3 -0.02 0.19 0.19 -0.04 2.03 2.35 2jspA18 PRO 64 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 2jspA18 PRO 64 HD3 0.02 0.15 0.12 -0.04 3.65 3.90 2jspA18 ALA 65 H 0.07 0.66 0.43 -0.55 8.40 9.01 2jspA18 ALA 65 HA 0.04 0.06 0.18 -0.75 4.34 3.86 2jspA18 ALA 65 HB3 0.03 0.04 0.03 -0.04 1.41 1.47 2jspA18 TYR 66 H 0.15 0.18 0.23 -0.55 8.29 8.29 2jspA18 TYR 66 HA -0.01 0.03 0.19 -0.75 4.56 4.01 2jspA18 TYR 66 HB2 -0.03 0.03 0.09 -0.04 3.06 3.11 2jspA18 TYR 66 HB3 -0.04 0.01 0.09 -0.04 2.98 3.01 2jspA18 TYR 66 HD2 -0.04 0.02 -0.01 -0.04 7.15 7.08 2jspA18 TYR 66 HE2 -0.03 0.02 -0.00 -0.04 6.85 6.79 2jspA18 ALA 67 H 0.06 0.19 -0.13 -0.55 8.40 7.97 2jspA18 ALA 67 HA -0.09 0.10 0.47 -0.75 4.34 4.06 2jspA18 ALA 67 HB3 -0.11 0.02 0.00 -0.04 1.41 1.28 2jspA18 GLU 68 H -0.03 0.19 0.10 -0.55 8.60 8.31 2jspA18 GLU 68 HA 0.00 0.12 0.45 -0.75 4.29 4.11 2jspA18 GLU 68 HB2 -0.01 0.02 0.11 -0.04 2.09 2.17 2jspA18 GLU 68 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 2jspA18 GLU 68 HG2 -0.00 -0.00 -0.02 -0.04 2.34 2.28 2jspA18 GLU 68 HG3 0.00 0.03 0.00 -0.04 2.34 2.33 2jspA18 ALA 69 H -0.01 -0.04 -0.42 -0.55 8.40 7.39 2jspA18 ALA 69 HA 0.01 -0.01 0.14 -0.75 4.34 3.73 2jspA18 ALA 69 HB3 0.03 0.05 -0.08 -0.04 1.41 1.37 2jspA18 ARG 70 H -0.00 0.11 -0.03 -0.55 8.46 7.98 2jspA18 ARG 70 HA 0.01 0.17 0.84 -0.75 4.34 4.60 2jspA18 ARG 70 HB2 0.00 0.09 -0.17 -0.04 1.90 1.78 2jspA18 ARG 70 HB3 -0.00 -0.01 0.02 -0.04 1.80 1.77 2jspA18 ARG 70 HG2 0.00 0.01 -0.09 -0.04 1.67 1.55 2jspA18 ARG 70 HG3 0.00 0.02 0.03 -0.04 1.67 1.69 2jspA18 ARG 70 HD2 -0.00 0.02 -0.03 -0.04 3.22 3.17 2jspA18 ARG 70 HD3 -0.00 -0.00 -0.05 -0.04 3.22 3.12 2jspA18 SER 71 H 0.01 0.20 0.11 -0.55 8.46 8.23 2jspA18 SER 71 HA 0.01 0.04 0.34 -0.75 4.49 4.12 2jspA18 SER 71 HB2 0.00 0.00 0.01 -0.04 3.95 3.92 2jspA18 SER 71 HB3 0.00 0.11 -0.11 -0.04 3.93 3.88 2jspA18 ARG 72 H 0.01 0.09 -0.10 -0.55 8.46 7.91 2jspA18 ARG 72 HA 0.02 0.04 0.15 -0.75 4.34 3.79 2jspA18 ARG 72 HB2 0.01 0.01 -0.30 -0.04 1.90 1.57 2jspA18 ARG 72 HB3 0.01 -0.02 0.04 -0.04 1.80 1.78 2jspA18 ARG 72 HG2 0.01 -0.02 -0.02 -0.04 1.67 1.61 2jspA18 ARG 72 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 2jspA18 ARG 72 HD2 0.02 0.00 -0.02 -0.04 3.22 3.18 2jspA18 ARG 72 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 2jspA18 LEU 73 H 0.00 0.30 -0.73 -0.55 8.37 7.39 2jspA18 LEU 73 HA -0.01 -0.01 0.35 -0.75 4.35 3.92 2jspA18 LEU 73 HB2 -0.01 -0.15 -0.00 -0.04 1.64 1.43 2jspA18 LEU 73 HB3 -0.01 0.16 0.25 -0.04 1.64 2.00 2jspA18 LEU 73 HG -0.05 0.09 -0.00 -0.04 1.64 1.64 2jspA18 LEU 73 HD13 -0.06 -0.05 0.06 -0.04 0.93 0.84 2jspA18 LEU 73 HD23 -0.10 0.03 0.05 -0.04 0.89 0.83 2jspA18 ALA 74 H -0.01 0.39 0.25 -0.55 8.40 8.48 2jspA18 ALA 74 HA -0.01 0.01 0.38 -0.75 4.34 3.97 2jspA18 ALA 74 HB3 -0.02 0.04 -0.00 -0.04 1.41 1.39 2jspA18 LYS 75 H -0.00 0.13 0.13 -0.55 8.42 8.11 2jspA18 LYS 75 HA 0.00 0.03 0.34 -0.75 4.32 3.94 2jspA18 LYS 75 HB2 -0.01 -0.04 -0.16 -0.04 1.87 1.63 2jspA18 LYS 75 HB3 -0.01 0.11 0.08 -0.04 1.79 1.94 2jspA18 LYS 75 HG2 0.00 -0.08 0.04 -0.04 1.46 1.38 2jspA18 LYS 75 HG3 -0.00 -0.01 0.04 -0.04 1.46 1.45 2jspA18 LYS 75 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2jspA18 LYS 75 HD3 -0.01 0.14 0.04 -0.04 1.68 1.82 2jspA18 LYS 75 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2jspA18 LYS 75 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 2jspA18 GLU 76 H 0.01 0.06 0.06 -0.55 8.60 8.18 2jspA18 GLU 76 HA 0.02 0.06 0.38 -0.75 4.29 4.00 2jspA18 GLU 76 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 2jspA18 GLU 76 HB3 0.01 -0.01 0.15 -0.04 1.99 2.11 2jspA18 GLU 76 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 2jspA18 GLU 76 HG3 0.02 -0.01 -0.09 -0.04 2.34 2.21 2jspA18 MET 77 H 0.03 0.16 0.23 -0.55 8.47 8.34 2jspA18 MET 77 HA 0.04 -0.01 0.28 -0.75 4.52 4.07 2jspA18 MET 77 HB2 0.03 -0.06 0.22 -0.04 2.15 2.30 2jspA18 MET 77 HB3 0.03 -0.04 0.06 -0.04 2.03 2.05 2jspA18 MET 77 HG2 0.02 0.12 -0.41 -0.04 2.63 2.32 2jspA18 MET 77 HG3 0.02 -0.01 0.06 -0.04 2.56 2.60 2jspA18 MET 77 HE3 0.02 -0.00 -0.06 -0.04 2.10 2.02 2jspA18 GLY 78 H 0.02 0.60 -0.39 -0.55 8.43 8.11 2jspA18 GLY 78 HA2 0.01 -0.01 0.14 -0.51 4.01 3.65 2jspA18 GLY 78 HA3 0.01 0.01 0.23 -0.51 4.01 3.75 2jspA18 LEU 79 H 0.02 0.27 0.49 -0.55 8.37 8.60 2jspA18 LEU 79 HA 0.02 0.16 0.67 -0.75 4.35 4.44 2jspA18 LEU 79 HB2 0.03 -0.01 -0.11 -0.04 1.64 1.51 2jspA18 LEU 79 HB3 0.02 -0.08 0.00 -0.04 1.64 1.54 2jspA18 LEU 79 HG 0.04 -0.06 -0.02 -0.04 1.64 1.57 2jspA18 LEU 79 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2jspA18 LEU 79 HD23 0.06 0.04 0.02 -0.04 0.89 0.97 2jspA18 GLY 80 H 0.01 0.09 0.25 -0.55 8.43 8.24 2jspA18 GLY 80 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2jspA18 GLY 80 HA3 0.01 0.11 0.54 -0.51 4.01 4.16 2jspA18 GLN 81 H 0.01 -0.01 0.04 -0.55 8.47 7.96 2jspA18 GLN 81 HA 0.00 0.06 0.45 -0.75 4.36 4.11 2jspA18 GLN 81 HB2 0.00 -0.05 0.02 -0.04 2.15 2.08 2jspA18 GLN 81 HB3 0.00 -0.04 0.07 -0.04 2.02 2.01 2jspA18 GLN 81 HG2 -0.01 -0.03 -0.06 -0.04 2.40 2.26 2jspA18 GLN 81 HG3 -0.01 0.31 -0.16 -0.04 2.39 2.50 2jspA18 GLN 81 HE21 -0.02 0.05 -0.04 -0.04 6.97 6.91 2jspA18 GLN 81 HE22 -0.02 -0.03 -0.02 -0.04 7.69 7.58 2jspA18 ARG 82 H -0.00 0.10 0.17 -0.55 8.46 8.18 2jspA18 ARG 82 HA 0.00 0.04 0.48 -0.75 4.34 4.10 2jspA18 ARG 82 HB2 -0.00 0.02 0.12 -0.04 1.90 2.00 2jspA18 ARG 82 HB3 -0.00 0.00 -0.01 -0.04 1.80 1.75 2jspA18 ARG 82 HG2 -0.00 0.10 -0.10 -0.04 1.67 1.63 2jspA18 ARG 82 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 2jspA18 ARG 82 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 2jspA18 ARG 82 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 2jspA18 ARG 83 H 0.00 0.14 0.15 -0.55 8.46 8.20 2jspA18 ARG 83 HA -0.00 0.17 0.67 -0.75 4.34 4.43 2jspA18 ARG 83 HB2 0.00 0.03 0.02 -0.04 1.90 1.91 2jspA18 ARG 83 HB3 0.00 -0.02 0.15 -0.04 1.80 1.90 2jspA18 ARG 83 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2jspA18 ARG 83 HG3 0.01 -0.04 -0.01 -0.04 1.67 1.59 2jspA18 ARG 83 HD2 0.00 -0.03 -0.15 -0.04 3.22 3.00 2jspA18 ARG 83 HD3 0.00 0.07 -0.20 -0.04 3.22 3.04 2jspA18 LYS 84 H -0.00 0.35 0.20 -0.55 8.42 8.41 2jspA18 LYS 84 HA -0.00 0.06 0.58 -0.75 4.32 4.20 2jspA18 LYS 84 HB2 -0.00 -0.02 -0.17 -0.04 1.87 1.63 2jspA18 LYS 84 HB3 -0.01 0.04 -0.04 -0.04 1.79 1.74 2jspA18 LYS 84 HG2 -0.01 0.13 -0.02 -0.04 1.46 1.52 2jspA18 LYS 84 HG3 -0.00 -0.02 0.08 -0.04 1.46 1.48 2jspA18 LYS 84 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2jspA18 LYS 84 HD3 -0.01 0.02 -0.08 -0.04 1.68 1.57 2jspA18 LYS 84 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2jspA18 LYS 84 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 2jspA18 ALA 85 H -0.01 0.11 0.13 -0.55 8.40 8.09 2jspA18 ALA 85 HA -0.01 0.17 0.80 -0.75 4.34 4.55 2jspA18 ALA 85 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 2jspA18 ASN 86 H -0.03 0.29 0.23 -0.55 8.53 8.48 2jspA18 ASN 86 HA -0.03 0.06 0.67 -0.75 4.76 4.71 2jspA18 ASN 86 HB2 -0.04 -0.09 0.14 -0.04 2.88 2.85 2jspA18 ASN 86 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.68 2jspA18 ASN 86 HD21 -0.05 -0.18 0.00 -0.04 7.03 6.76 2jspA18 ASN 86 HD22 -0.08 0.08 0.05 -0.04 7.74 7.75 2jspA18 ARG 87 H -0.05 0.08 0.07 -0.55 8.46 8.00 2jspA18 ARG 87 HA -0.05 0.10 0.33 -0.75 4.34 3.96 2jspA18 ARG 87 HB2 -0.04 -0.01 0.09 -0.04 1.90 1.90 2jspA18 ARG 87 HB3 -0.07 0.01 0.11 -0.04 1.80 1.81 2jspA18 ARG 87 HG2 -0.08 0.03 0.05 -0.04 1.67 1.64 2jspA18 ARG 87 HG3 -0.04 0.01 0.05 -0.04 1.67 1.64 2jspA18 ARG 87 HD2 -0.03 -0.02 0.03 -0.04 3.22 3.16 2jspA18 ARG 87 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.16