============================================================================= 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 8.064 -2.570 12.972 -99.200 -91.000 PHE 31 1.000 3.047 3.138 7.245 -99.200 -91.000 HIS 37 0.900 2.413 7.238 5.100 -99.200 -91.000 HIS 41 0.900 1.353 11.963 4.560 -99.200 -91.000 HIS 42 0.900 4.276 7.815 0.099 -99.200 -91.000 TYR 49 0.840 3.359 2.279 -2.744 -99.200 -91.000 TRP 53 1.040 8.355 2.168 -4.579 -99.200 -91.000 TRP6 53 1.020 10.585 2.162 -3.863 -99.200 -91.000 TYR 59 0.840 4.765 -6.356 1.319 -99.200 -91.000 TYR 66 0.840 -5.857 -5.012 10.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jspA2 ALA 1 HA -0.22 -0.10 0.06 -0.75 4.34 3.33 2jspA2 ALA 1 HB3 -0.05 -0.01 0.09 -0.04 1.41 1.40 2jspA2 VAL 2 H 0.11 0.06 0.00 -0.55 8.24 7.87 2jspA2 VAL 2 HA 0.35 -0.04 0.30 -0.75 4.13 3.98 2jspA2 VAL 2 HB 0.07 0.04 -0.01 -0.04 2.12 2.18 2jspA2 VAL 2 HG13 0.03 0.06 -0.07 -0.04 0.97 0.95 2jspA2 VAL 2 HG23 0.16 -0.03 0.11 -0.04 0.95 1.15 2jspA2 ASN 3 H 0.16 0.15 0.06 -0.55 8.53 8.35 2jspA2 ASN 3 HA 0.11 0.00 0.66 -0.75 4.76 4.78 2jspA2 ASN 3 HB2 0.11 0.01 0.11 -0.04 2.88 3.07 2jspA2 ASN 3 HB3 0.06 0.03 0.21 -0.04 2.79 3.05 2jspA2 ASN 3 HD21 0.00 0.02 0.07 -0.04 7.03 7.08 2jspA2 ASN 3 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 2jspA2 VAL 4 H 0.06 0.63 -0.38 -0.55 8.24 8.00 2jspA2 VAL 4 HA 0.03 0.10 0.67 -0.75 4.13 4.17 2jspA2 VAL 4 HB 0.02 -0.01 -0.11 -0.04 2.12 1.99 2jspA2 VAL 4 HG13 0.01 0.07 0.05 -0.04 0.97 1.06 2jspA2 VAL 4 HG23 0.01 -0.01 0.02 -0.04 0.95 0.92 2jspA2 GLU 5 H 0.03 0.13 -0.19 -0.55 8.60 8.02 2jspA2 GLU 5 HA 0.02 -0.01 0.23 -0.75 4.29 3.77 2jspA2 GLU 5 HB2 0.01 -0.04 -0.06 -0.04 2.09 1.95 2jspA2 GLU 5 HB3 0.01 0.16 0.01 -0.04 1.99 2.14 2jspA2 GLU 5 HG2 0.01 0.04 0.02 -0.04 2.34 2.38 2jspA2 GLU 5 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.27 2jspA2 LYS 6 H 0.04 -0.00 -0.20 -0.55 8.42 7.70 2jspA2 LYS 6 HA 0.04 0.08 0.49 -0.75 4.32 4.17 2jspA2 LYS 6 HB2 0.05 0.08 -0.40 -0.04 1.87 1.55 2jspA2 LYS 6 HB3 0.07 0.01 -0.03 -0.04 1.79 1.80 2jspA2 LYS 6 HG2 0.04 -0.06 0.03 -0.04 1.46 1.43 2jspA2 LYS 6 HG3 0.03 0.15 0.26 -0.04 1.46 1.85 2jspA2 LYS 6 HD2 0.02 0.08 -0.01 -0.04 1.69 1.74 2jspA2 LYS 6 HD3 0.03 -0.00 -0.00 -0.04 1.68 1.66 2jspA2 LYS 6 HE2 0.02 -0.01 0.05 -0.04 2.99 3.01 2jspA2 LYS 6 HE3 0.01 -0.03 0.03 -0.04 2.99 2.95 2jspA2 GLN 7 H 0.10 0.21 0.01 -0.55 8.47 8.24 2jspA2 GLN 7 HA 0.18 0.02 0.29 -0.75 4.36 4.09 2jspA2 GLN 7 HB2 0.08 -0.09 -0.01 -0.04 2.15 2.08 2jspA2 GLN 7 HB3 0.07 0.18 0.06 -0.04 2.02 2.29 2jspA2 GLN 7 HG2 0.04 -0.01 -0.02 -0.04 2.40 2.38 2jspA2 GLN 7 HG3 0.16 0.02 -0.20 -0.04 2.39 2.33 2jspA2 GLN 7 HE21 -0.14 0.01 -0.05 -0.04 6.97 6.75 2jspA2 GLN 7 HE22 -0.41 0.02 -0.06 -0.04 7.69 7.20 2jspA2 LYS 8 H 0.19 0.36 -0.20 -0.55 8.42 8.21 2jspA2 LYS 8 HA 0.10 0.24 0.66 -0.75 4.32 4.57 2jspA2 LYS 8 HB2 0.10 0.02 -0.31 -0.04 1.87 1.63 2jspA2 LYS 8 HB3 0.06 -0.02 -0.28 -0.04 1.79 1.51 2jspA2 LYS 8 HG2 0.07 0.08 -0.30 -0.04 1.46 1.27 2jspA2 LYS 8 HG3 0.08 -0.02 -0.23 -0.04 1.46 1.26 2jspA2 LYS 8 HD2 0.04 -0.05 -0.03 -0.04 1.69 1.61 2jspA2 LYS 8 HD3 0.04 0.19 0.03 -0.04 1.68 1.90 2jspA2 LYS 8 HE2 0.04 0.00 -0.06 -0.04 2.99 2.93 2jspA2 LYS 8 HE3 0.02 -0.06 -0.03 -0.04 2.99 2.89 2jspA2 PRO 9 HA 0.19 -0.09 0.52 -0.51 4.44 4.55 2jspA2 PRO 9 HB2 0.18 0.04 0.01 -0.04 2.28 2.47 2jspA2 PRO 9 HB3 0.43 0.03 0.04 -0.04 2.02 2.47 2jspA2 PRO 9 HG2 0.09 -0.01 0.12 -0.04 2.03 2.20 2jspA2 PRO 9 HG3 0.13 0.05 0.05 -0.04 2.03 2.21 2jspA2 PRO 9 HD2 0.10 0.14 0.20 -0.04 3.68 4.08 2jspA2 PRO 9 HD3 0.18 0.20 -0.18 -0.04 3.65 3.81 2jspA2 ALA 10 H -0.22 -0.00 0.23 -0.55 8.40 7.85 2jspA2 ALA 10 HA -0.06 0.10 0.49 -0.75 4.34 4.11 2jspA2 ALA 10 HB3 -0.17 0.04 -0.01 -0.04 1.41 1.22 2jspA2 VAL 11 H -0.01 0.53 -0.42 -0.55 8.24 7.78 2jspA2 VAL 11 HA 0.01 -0.00 0.15 -0.75 4.13 3.53 2jspA2 VAL 11 HB -0.04 0.23 0.16 -0.04 2.12 2.43 2jspA2 VAL 11 HG13 -0.01 -0.11 0.11 -0.04 0.97 0.92 2jspA2 VAL 11 HG23 -0.02 -0.02 -0.15 -0.04 0.95 0.72 2jspA2 SER 12 H -0.01 0.04 0.11 -0.55 8.46 8.05 2jspA2 SER 12 HA 0.03 0.08 0.64 -0.75 4.49 4.48 2jspA2 SER 12 HB2 0.01 -0.01 0.11 -0.04 3.95 4.01 2jspA2 SER 12 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 2jspA2 VAL 13 H -0.03 0.08 0.07 -0.55 8.24 7.81 2jspA2 VAL 13 HA -0.21 0.12 0.42 -0.75 4.13 3.71 2jspA2 VAL 13 HB -0.09 0.10 0.12 -0.04 2.12 2.20 2jspA2 VAL 13 HG13 -0.03 0.01 0.02 -0.04 0.97 0.94 2jspA2 VAL 13 HG23 -0.22 -0.07 0.10 -0.04 0.95 0.72 2jspA2 ARG 14 H -0.13 0.17 0.05 -0.55 8.46 8.00 2jspA2 ARG 14 HA -0.04 0.04 0.40 -0.75 4.34 3.99 2jspA2 ARG 14 HB2 -0.03 -0.05 -0.11 -0.04 1.90 1.67 2jspA2 ARG 14 HB3 -0.04 0.19 0.21 -0.04 1.80 2.12 2jspA2 ARG 14 HG2 -0.02 0.04 -0.03 -0.04 1.67 1.62 2jspA2 ARG 14 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.66 2jspA2 ARG 14 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.13 2jspA2 ARG 14 HD3 -0.01 0.03 -0.01 -0.04 3.22 3.18 2jspA2 LYS 15 H -0.07 0.76 -0.24 -0.55 8.42 8.31 2jspA2 LYS 15 HA -0.04 0.17 0.53 -0.75 4.32 4.23 2jspA2 LYS 15 HB2 -0.04 -0.06 0.03 -0.04 1.87 1.77 2jspA2 LYS 15 HB3 -0.05 0.07 0.07 -0.04 1.79 1.83 2jspA2 LYS 15 HG2 -0.05 0.13 0.14 -0.04 1.46 1.64 2jspA2 LYS 15 HG3 -0.03 -0.04 0.04 -0.04 1.46 1.39 2jspA2 LYS 15 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 2jspA2 LYS 15 HD3 -0.03 0.01 0.02 -0.04 1.68 1.64 2jspA2 LYS 15 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.92 2jspA2 LYS 15 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.95 2jspA2 SER 16 H -0.17 -0.02 -0.48 -0.55 8.46 7.24 2jspA2 SER 16 HA -0.14 0.13 0.39 -0.75 4.49 4.11 2jspA2 SER 16 HB2 -0.78 -0.01 -0.07 -0.04 3.95 3.04 2jspA2 SER 16 HB3 -0.45 0.06 0.02 -0.04 3.93 3.52 2jspA2 VAL 17 H -0.00 0.06 -0.27 -0.55 8.24 7.48 2jspA2 VAL 17 HA 0.07 0.03 0.69 -0.75 4.13 4.17 2jspA2 VAL 17 HB 0.06 0.03 0.14 -0.04 2.12 2.30 2jspA2 VAL 17 HG13 0.02 -0.01 -0.06 -0.04 0.97 0.87 2jspA2 VAL 17 HG23 0.21 -0.01 0.02 -0.04 0.95 1.13 2jspA2 GLN 18 H -0.09 0.40 0.28 -0.55 8.47 8.51 2jspA2 GLN 18 HA -0.16 0.18 0.72 -0.75 4.36 4.34 2jspA2 GLN 18 HB2 -0.82 0.07 -0.00 -0.04 2.15 1.36 2jspA2 GLN 18 HB3 -0.47 -0.13 0.13 -0.04 2.02 1.51 2jspA2 GLN 18 HG2 -0.11 0.19 -0.22 -0.04 2.40 2.22 2jspA2 GLN 18 HG3 -0.11 0.08 -0.34 -0.04 2.39 1.99 2jspA2 GLN 18 HE21 -0.03 0.02 -0.03 -0.04 6.97 6.88 2jspA2 GLN 18 HE22 0.02 -0.03 -0.05 -0.04 7.69 7.58 2jspA2 ASP 19 H -0.39 0.18 0.09 -0.55 8.40 7.73 2jspA2 ASP 19 HA -0.05 0.05 0.39 -0.75 4.63 4.26 2jspA2 ASP 19 HB2 0.07 0.01 0.20 -0.04 2.71 2.95 2jspA2 ASP 19 HB3 0.05 0.03 0.11 -0.04 2.70 2.84 2jspA2 ASP 20 H -0.02 0.32 0.38 -0.55 8.40 8.53 2jspA2 ASP 20 HA 0.05 -0.05 0.27 -0.75 4.63 4.15 2jspA2 ASP 20 HB2 0.08 0.11 -0.11 -0.04 2.71 2.75 2jspA2 ASP 20 HB3 0.08 -0.03 0.21 -0.04 2.70 2.92 2jspA2 HIS 21 H -0.10 0.17 -0.82 -0.55 8.41 7.11 2jspA2 HIS 21 HA 0.04 0.18 0.51 -0.75 4.63 4.60 2jspA2 HIS 21 HB2 -0.06 -0.04 -0.18 -0.04 3.26 2.93 2jspA2 HIS 21 HB3 -0.01 0.05 -0.31 -0.04 3.20 2.90 2jspA2 HIS 21 HD2 -0.07 0.03 -0.21 -0.04 6.97 6.68 2jspA2 HIS 21 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.70 2jspA2 ILE 22 H 0.16 0.84 0.26 -0.55 8.25 8.95 2jspA2 ILE 22 HA 0.07 0.28 0.85 -0.75 4.18 4.62 2jspA2 ILE 22 HB 0.11 -0.10 -0.09 -0.04 1.89 1.77 2jspA2 ILE 22 HG12 0.24 0.03 -0.11 -0.04 1.49 1.62 2jspA2 ILE 22 HG13 0.24 0.12 -0.02 -0.04 1.21 1.51 2jspA2 ILE 22 HG23 0.29 0.07 -0.16 -0.04 0.93 1.08 2jspA2 ILE 22 HD13 0.00 0.01 -0.38 -0.04 0.88 0.47 2jspA2 VAL 23 H 0.01 0.50 0.14 -0.55 8.24 8.34 2jspA2 VAL 23 HA -0.18 0.04 0.50 -0.75 4.13 3.73 2jspA2 VAL 23 HB -0.05 -0.01 0.00 -0.04 2.12 2.02 2jspA2 VAL 23 HG13 -0.10 0.03 0.03 -0.04 0.97 0.89 2jspA2 VAL 23 HG23 -0.09 -0.00 -0.08 -0.04 0.95 0.73 2jspA2 CYS 24 H -0.29 0.60 0.06 -0.55 8.50 8.33 2jspA2 CYS 24 HA 0.08 0.04 0.48 -0.75 4.58 4.43 2jspA2 CYS 24 HB2 -0.32 0.06 0.07 -0.04 2.97 2.75 2jspA2 CYS 24 HB3 -0.10 -0.18 0.13 -0.04 2.97 2.78 2jspA2 LEU 25 H -0.11 0.28 0.23 -0.55 8.37 8.22 2jspA2 LEU 25 HA -0.51 -0.06 0.75 -0.75 4.35 3.77 2jspA2 LEU 25 HB2 -0.49 0.01 0.14 -0.04 1.64 1.25 2jspA2 LEU 25 HB3 -2.04 0.01 -0.02 -0.04 1.64 -0.46 2jspA2 LEU 25 HG -0.64 -0.00 -0.02 -0.04 1.64 0.94 2jspA2 LEU 25 HD13 -0.81 -0.03 -0.02 -0.04 0.93 0.03 2jspA2 LEU 25 HD23 -0.26 0.01 -0.06 -0.04 0.89 0.54 2jspA2 GLU 26 H -0.35 0.11 0.13 -0.55 8.60 7.95 2jspA2 GLU 26 HA 0.38 -0.08 0.01 -0.75 4.29 3.85 2jspA2 GLU 26 HB2 0.78 -0.03 -0.23 -0.04 2.09 2.57 2jspA2 GLU 26 HB3 0.23 0.15 0.23 -0.04 1.99 2.57 2jspA2 GLU 26 HG2 0.36 0.03 -0.09 -0.04 2.34 2.60 2jspA2 GLU 26 HG3 0.43 -0.07 -0.03 -0.04 2.34 2.63 2jspA2 CYS 27 H 0.03 0.21 -0.27 -0.55 8.50 7.92 2jspA2 CYS 27 HA 0.21 0.28 0.80 -0.75 4.58 5.12 2jspA2 CYS 27 HB2 0.48 -0.00 -0.28 -0.04 2.97 3.13 2jspA2 CYS 27 HB3 0.17 -0.07 -0.01 -0.04 2.97 3.02 2jspA2 GLY 28 H -0.02 0.60 0.18 -0.55 8.43 8.64 2jspA2 GLY 28 HA2 -0.05 -0.01 0.31 -0.51 4.01 3.76 2jspA2 GLY 28 HA3 -0.01 0.14 0.69 -0.51 4.01 4.32 2jspA2 GLY 29 H -0.05 0.17 -0.26 -0.55 8.43 7.74 2jspA2 GLY 29 HA2 -0.15 0.02 0.43 -0.51 4.01 3.80 2jspA2 GLY 29 HA3 -0.18 0.04 0.24 -0.51 4.01 3.60 2jspA2 SER 30 H -0.27 0.15 0.19 -0.55 8.46 7.98 2jspA2 SER 30 HA -0.64 0.28 0.87 -0.75 4.49 4.24 2jspA2 SER 30 HB2 -0.18 -0.02 0.01 -0.04 3.95 3.71 2jspA2 SER 30 HB3 0.01 -0.06 -0.19 -0.04 3.93 3.65 2jspA2 PHE 31 H -0.39 0.60 0.26 -0.55 8.34 8.26 2jspA2 PHE 31 HA -0.03 0.12 0.63 -0.75 4.62 4.58 2jspA2 PHE 31 HB2 -0.06 -0.18 0.11 -0.04 3.15 2.98 2jspA2 PHE 31 HB3 -0.08 0.13 -0.08 -0.04 3.06 2.99 2jspA2 PHE 31 HD2 -0.14 -0.05 -0.24 -0.04 7.28 6.80 2jspA2 PHE 31 HE2 -0.78 0.01 -0.16 -0.04 7.38 6.41 2jspA2 PHE 31 HZ -0.28 -0.02 -0.05 -0.04 7.32 6.93 2jspA2 LYS 32 H 0.17 0.17 0.18 -0.55 8.42 8.39 2jspA2 LYS 32 HA 0.11 0.19 0.70 -0.75 4.32 4.57 2jspA2 LYS 32 HB2 0.05 -0.02 0.15 -0.04 1.87 2.01 2jspA2 LYS 32 HB3 0.05 -0.04 0.10 -0.04 1.79 1.86 2jspA2 LYS 32 HG2 0.10 0.37 0.18 -0.04 1.46 2.07 2jspA2 LYS 32 HG3 0.09 -0.04 0.09 -0.04 1.46 1.56 2jspA2 LYS 32 HD2 0.07 -0.03 0.06 -0.04 1.69 1.75 2jspA2 LYS 32 HD3 0.10 -0.04 0.06 -0.04 1.68 1.76 2jspA2 LYS 32 HE2 0.08 0.08 0.06 -0.04 2.99 3.17 2jspA2 LYS 32 HE3 0.06 -0.00 0.03 -0.04 2.99 3.03 2jspA2 SER 33 H -0.04 0.14 -0.04 -0.55 8.46 7.97 2jspA2 SER 33 HA -0.17 0.12 0.73 -0.75 4.49 4.43 2jspA2 SER 33 HB2 -0.24 -0.09 0.03 -0.04 3.95 3.61 2jspA2 SER 33 HB3 -0.29 0.07 0.04 -0.04 3.93 3.71 2jspA2 LEU 34 H -0.17 0.76 0.19 -0.55 8.37 8.61 2jspA2 LEU 34 HA -0.93 0.07 0.58 -0.75 4.35 3.32 2jspA2 LEU 34 HB2 0.22 0.06 0.03 -0.04 1.64 1.91 2jspA2 LEU 34 HB3 -0.00 0.11 0.27 -0.04 1.64 1.97 2jspA2 LEU 34 HG -0.05 -0.03 -0.08 -0.04 1.64 1.44 2jspA2 LEU 34 HD13 0.07 -0.03 0.02 -0.04 0.93 0.94 2jspA2 LEU 34 HD23 0.22 0.04 0.00 -0.04 0.89 1.11 2jspA2 LYS 35 H -0.17 0.13 -0.12 -0.55 8.42 7.71 2jspA2 LYS 35 HA -0.08 0.07 0.19 -0.75 4.32 3.74 2jspA2 LYS 35 HB2 -0.11 -0.04 0.06 -0.04 1.87 1.74 2jspA2 LYS 35 HB3 -0.12 -0.07 0.09 -0.04 1.79 1.65 2jspA2 LYS 35 HG2 -0.04 -0.02 0.07 -0.04 1.46 1.43 2jspA2 LYS 35 HG3 -0.06 0.07 0.01 -0.04 1.46 1.44 2jspA2 LYS 35 HD2 -0.06 0.04 -0.37 -0.04 1.69 1.26 2jspA2 LYS 35 HD3 -0.04 0.02 -0.03 -0.04 1.68 1.59 2jspA2 LYS 35 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.93 2jspA2 LYS 35 HE3 -0.07 -0.06 -0.05 -0.04 2.99 2.77 2jspA2 ARG 36 H -0.15 0.03 -0.12 -0.55 8.46 7.67 2jspA2 ARG 36 HA -0.09 0.07 0.35 -0.75 4.34 3.92 2jspA2 ARG 36 HB2 -0.10 0.07 0.01 -0.04 1.90 1.84 2jspA2 ARG 36 HB3 -0.10 0.02 0.07 -0.04 1.80 1.75 2jspA2 ARG 36 HG2 -0.16 -0.04 -0.01 -0.04 1.67 1.42 2jspA2 ARG 36 HG3 -0.23 -0.03 -0.06 -0.04 1.67 1.30 2jspA2 ARG 36 HD2 -0.11 0.04 0.00 -0.04 3.22 3.11 2jspA2 ARG 36 HD3 -0.10 0.00 0.02 -0.04 3.22 3.10 2jspA2 HIS 37 H -0.18 0.13 -0.06 -0.55 8.41 7.75 2jspA2 HIS 37 HA -0.28 -0.00 0.33 -0.75 4.63 3.92 2jspA2 HIS 37 HB2 -0.40 -0.02 0.11 -0.04 3.26 2.92 2jspA2 HIS 37 HB3 -0.61 0.09 0.14 -0.04 3.20 2.78 2jspA2 HIS 37 HD2 0.19 0.02 -0.22 -0.04 6.97 6.92 2jspA2 HIS 37 HE1 0.20 0.03 -0.03 -0.04 7.75 7.91 2jspA2 LEU 38 H -0.08 0.82 -0.33 -0.55 8.37 8.23 2jspA2 LEU 38 HA 0.04 -0.07 0.41 -0.75 4.35 3.98 2jspA2 LEU 38 HB2 -0.17 -0.09 -0.11 -0.04 1.64 1.23 2jspA2 LEU 38 HB3 -0.12 0.13 0.06 -0.04 1.64 1.67 2jspA2 LEU 38 HG -0.48 -0.11 -0.08 -0.04 1.64 0.93 2jspA2 LEU 38 HD13 -0.08 0.06 -0.32 -0.04 0.93 0.54 2jspA2 LEU 38 HD23 -1.08 -0.03 -0.00 -0.04 0.89 -0.26 2jspA2 THR 39 H -0.08 0.51 0.05 -0.55 8.28 8.21 2jspA2 THR 39 HA -0.02 -0.01 -0.27 -0.75 4.39 3.34 2jspA2 THR 39 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 2jspA2 THR 39 HG23 -0.02 -0.05 -0.09 -0.04 1.22 1.02 2jspA2 THR 40 H -0.10 0.62 -0.21 -0.55 8.28 8.04 2jspA2 THR 40 HA -0.03 -0.01 0.58 -0.75 4.39 4.16 2jspA2 THR 40 HB -0.28 -0.00 0.06 -0.04 4.32 4.06 2jspA2 THR 40 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 2jspA2 HIS 41 H -0.21 0.79 0.21 -0.55 8.41 8.66 2jspA2 HIS 41 HA -0.21 0.07 0.64 -0.75 4.63 4.38 2jspA2 HIS 41 HB2 -0.78 0.09 0.21 -0.04 3.26 2.74 2jspA2 HIS 41 HB3 -0.57 -0.02 0.01 -0.04 3.20 2.59 2jspA2 HIS 41 HD2 -0.15 0.01 0.00 -0.04 6.97 6.78 2jspA2 HIS 41 HE1 -0.06 -0.03 -0.04 -0.04 7.75 7.58 2jspA2 HIS 42 H -0.40 0.13 0.18 -0.55 8.41 7.78 2jspA2 HIS 42 HA 0.02 -0.03 0.49 -0.75 4.63 4.36 2jspA2 HIS 42 HB2 -0.12 0.12 0.09 -0.04 3.26 3.32 2jspA2 HIS 42 HB3 0.04 -0.09 0.13 -0.04 3.20 3.23 2jspA2 HIS 42 HD2 -0.09 0.06 0.03 -0.04 6.97 6.93 2jspA2 HIS 42 HE1 0.18 0.13 -0.26 -0.04 7.75 7.76 2jspA2 SER 43 H 0.00 0.22 -0.62 -0.55 8.46 7.51 2jspA2 SER 43 HA -0.00 0.40 0.13 -0.75 4.49 4.26 2jspA2 SER 43 HB2 0.03 0.11 0.21 -0.04 3.95 4.26 2jspA2 SER 43 HB3 0.01 -0.25 0.17 -0.04 3.93 3.82 2jspA2 MET 44 H 0.02 0.08 0.04 -0.55 8.47 8.07 2jspA2 MET 44 HA 0.03 -0.05 0.28 -0.75 4.52 4.02 2jspA2 MET 44 HB2 0.08 0.20 -0.13 -0.04 2.15 2.27 2jspA2 MET 44 HB3 0.07 -0.19 0.12 -0.04 2.03 1.99 2jspA2 MET 44 HG2 0.07 -0.04 -0.08 -0.04 2.63 2.54 2jspA2 MET 44 HG3 0.05 -0.02 -0.06 -0.04 2.56 2.48 2jspA2 MET 44 HE3 0.17 -0.03 -0.12 -0.04 2.10 2.07 2jspA2 THR 45 H 0.04 0.04 0.13 -0.55 8.28 7.95 2jspA2 THR 45 HA 0.02 0.21 0.69 -0.75 4.39 4.55 2jspA2 THR 45 HB 0.03 0.07 0.11 -0.04 4.32 4.49 2jspA2 THR 45 HG23 0.02 0.03 0.03 -0.04 1.22 1.25 2jspA2 PRO 46 HA 0.17 0.12 0.28 -0.51 4.44 4.49 2jspA2 PRO 46 HB2 0.07 0.11 0.08 -0.04 2.28 2.50 2jspA2 PRO 46 HB3 0.03 0.00 0.13 -0.04 2.02 2.14 2jspA2 PRO 46 HG2 0.02 0.04 0.17 -0.04 2.03 2.22 2jspA2 PRO 46 HG3 -0.00 0.05 0.13 -0.04 2.03 2.16 2jspA2 PRO 46 HD2 0.02 0.10 0.26 -0.04 3.68 4.02 2jspA2 PRO 46 HD3 -0.00 0.22 0.22 -0.04 3.65 4.06 2jspA2 GLU 47 H 0.06 0.16 -0.09 -0.55 8.60 8.17 2jspA2 GLU 47 HA 0.06 0.16 0.31 -0.75 4.29 4.06 2jspA2 GLU 47 HB2 0.04 0.14 0.09 -0.04 2.09 2.32 2jspA2 GLU 47 HB3 0.04 -0.06 -0.05 -0.04 1.99 1.87 2jspA2 GLU 47 HG2 0.03 0.10 -0.05 -0.04 2.34 2.38 2jspA2 GLU 47 HG3 0.02 -0.04 -0.35 -0.04 2.34 1.93 2jspA2 GLU 48 H 0.08 0.06 -0.20 -0.55 8.60 7.99 2jspA2 GLU 48 HA 0.06 0.07 0.43 -0.75 4.29 4.09 2jspA2 GLU 48 HB2 0.05 -0.10 0.14 -0.04 2.09 2.14 2jspA2 GLU 48 HB3 0.08 0.05 0.13 -0.04 1.99 2.21 2jspA2 GLU 48 HG2 0.05 0.01 0.08 -0.04 2.34 2.44 2jspA2 GLU 48 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 2jspA2 TYR 49 H 0.21 0.56 -0.14 -0.55 8.29 8.37 2jspA2 TYR 49 HA 0.10 -0.00 0.31 -0.75 4.56 4.22 2jspA2 TYR 49 HB2 0.07 0.05 -0.03 -0.04 3.06 3.11 2jspA2 TYR 49 HB3 0.05 0.11 0.07 -0.04 2.98 3.18 2jspA2 TYR 49 HD2 0.10 0.01 -0.02 -0.04 7.15 7.21 2jspA2 TYR 49 HE2 -0.01 -0.00 -0.06 -0.04 6.85 6.74 2jspA2 ARG 50 H 0.09 0.49 -0.20 -0.55 8.46 8.28 2jspA2 ARG 50 HA -0.19 -0.01 0.34 -0.75 4.34 3.73 2jspA2 ARG 50 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 2jspA2 ARG 50 HB3 0.04 0.12 0.04 -0.04 1.80 1.95 2jspA2 ARG 50 HG2 0.04 -0.06 0.03 -0.04 1.67 1.64 2jspA2 ARG 50 HG3 0.03 0.35 0.11 -0.04 1.67 2.12 2jspA2 ARG 50 HD2 0.02 -0.03 -0.59 -0.04 3.22 2.58 2jspA2 ARG 50 HD3 0.03 0.21 -0.10 -0.04 3.22 3.31 2jspA2 GLU 51 H 0.03 0.35 -0.39 -0.55 8.60 8.05 2jspA2 GLU 51 HA 0.01 -0.01 0.32 -0.75 4.29 3.86 2jspA2 GLU 51 HB2 0.03 -0.01 0.12 -0.04 2.09 2.18 2jspA2 GLU 51 HB3 0.03 0.15 0.16 -0.04 1.99 2.29 2jspA2 GLU 51 HG2 0.00 0.01 -0.04 -0.04 2.34 2.27 2jspA2 GLU 51 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 2jspA2 LYS 52 H 0.04 0.32 -0.15 -0.55 8.42 8.07 2jspA2 LYS 52 HA -0.05 0.00 0.35 -0.75 4.32 3.87 2jspA2 LYS 52 HB2 0.08 -0.05 0.10 -0.04 1.87 1.97 2jspA2 LYS 52 HB3 0.16 0.27 0.22 -0.04 1.79 2.39 2jspA2 LYS 52 HG2 0.20 -0.03 -0.00 -0.04 1.46 1.59 2jspA2 LYS 52 HG3 -0.15 0.01 -0.19 -0.04 1.46 1.09 2jspA2 LYS 52 HD2 -0.16 0.02 0.07 -0.04 1.69 1.57 2jspA2 LYS 52 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2jspA2 LYS 52 HE2 -0.06 -0.04 -0.02 -0.04 2.99 2.82 2jspA2 LYS 52 HE3 -0.57 0.00 -0.11 -0.04 2.99 2.28 2jspA2 TRP 53 H 0.09 0.36 -0.15 -0.55 7.97 7.72 2jspA2 TRP 53 HA -0.07 0.09 0.50 -0.75 4.62 4.39 2jspA2 TRP 53 HB2 -0.30 0.06 0.08 -0.04 3.23 3.02 2jspA2 TRP 53 HB3 -0.14 -0.05 0.12 -0.04 3.23 3.12 2jspA2 TRP 53 HD1 -0.24 0.09 -0.06 -0.04 7.22 6.96 2jspA2 TRP 53 HE1 0.12 0.01 -0.17 -0.04 10.20 10.11 2jspA2 TRP 53 HE3 -0.06 0.02 0.02 -0.04 7.59 7.53 2jspA2 TRP 53 HZ2 0.05 -0.02 -0.14 -0.04 7.44 7.29 2jspA2 TRP 53 HZ3 -0.02 0.05 -0.02 -0.04 7.13 7.10 2jspA2 TRP 53 HH2 0.01 -0.02 -0.07 -0.04 7.19 7.08 2jspA2 ASP 54 H -0.01 0.39 -0.71 -0.55 8.40 7.53 2jspA2 ASP 54 HA 0.01 -0.01 0.16 -0.75 4.63 4.04 2jspA2 ASP 54 HB2 0.00 -0.10 0.21 -0.04 2.71 2.78 2jspA2 ASP 54 HB3 -0.01 0.04 0.11 -0.04 2.70 2.80 2jspA2 LEU 55 H 0.04 0.60 -0.23 -0.55 8.37 8.24 2jspA2 LEU 55 HA 0.04 0.05 0.07 -0.75 4.35 3.76 2jspA2 LEU 55 HB2 0.00 0.06 0.10 -0.04 1.64 1.77 2jspA2 LEU 55 HB3 0.06 -0.05 -0.05 -0.04 1.64 1.56 2jspA2 LEU 55 HG -0.07 -0.01 -0.04 -0.04 1.64 1.47 2jspA2 LEU 55 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.75 2jspA2 LEU 55 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.87 2jspA2 PRO 56 HA 0.03 0.02 0.35 -0.51 4.44 4.33 2jspA2 PRO 56 HB2 0.03 0.02 0.09 -0.04 2.28 2.38 2jspA2 PRO 56 HB3 0.02 0.07 0.17 -0.04 2.02 2.24 2jspA2 PRO 56 HG2 0.01 -0.03 0.10 -0.04 2.03 2.08 2jspA2 PRO 56 HG3 0.00 0.02 0.11 -0.04 2.03 2.12 2jspA2 PRO 56 HD2 0.01 0.02 0.17 -0.04 3.68 3.83 2jspA2 PRO 56 HD3 0.02 0.29 0.20 -0.04 3.65 4.12 2jspA2 VAL 57 H 0.03 0.14 0.18 -0.55 8.24 8.05 2jspA2 VAL 57 HA 0.03 0.03 0.32 -0.75 4.13 3.75 2jspA2 VAL 57 HB 0.04 -0.03 0.03 -0.04 2.12 2.11 2jspA2 VAL 57 HG13 0.07 0.02 -0.14 -0.04 0.97 0.88 2jspA2 VAL 57 HG23 0.02 0.01 0.08 -0.04 0.95 1.03 2jspA2 ASP 58 H 0.05 0.19 -0.33 -0.55 8.40 7.76 2jspA2 ASP 58 HA 0.05 0.09 0.21 -0.75 4.63 4.22 2jspA2 ASP 58 HB2 0.03 -0.06 0.12 -0.04 2.71 2.75 2jspA2 ASP 58 HB3 0.03 -0.04 -0.04 -0.04 2.70 2.61 2jspA2 TYR 59 H 0.15 0.40 -0.43 -0.55 8.29 7.85 2jspA2 TYR 59 HA 0.00 0.04 0.25 -0.75 4.56 4.10 2jspA2 TYR 59 HB2 -0.01 0.09 0.01 -0.04 3.06 3.11 2jspA2 TYR 59 HB3 -0.02 -0.08 -0.07 -0.04 2.98 2.77 2jspA2 TYR 59 HD2 -0.01 -0.04 -0.12 -0.04 7.15 6.94 2jspA2 TYR 59 HE2 -0.00 -0.04 -0.08 -0.04 6.85 6.68 2jspA2 PRO 60 HA -0.17 -0.01 0.34 -0.51 4.44 4.09 2jspA2 PRO 60 HB2 -0.22 0.01 -0.02 -0.04 2.28 2.01 2jspA2 PRO 60 HB3 -0.16 -0.12 0.07 -0.04 2.02 1.77 2jspA2 PRO 60 HG2 -0.61 0.00 0.04 -0.04 2.03 1.41 2jspA2 PRO 60 HG3 -0.22 0.22 0.08 -0.04 2.03 2.06 2jspA2 PRO 60 HD2 -0.71 0.03 0.16 -0.04 3.68 3.12 2jspA2 PRO 60 HD3 -0.20 0.21 0.17 -0.04 3.65 3.79 2jspA2 MET 61 H -0.10 0.11 0.23 -0.55 8.47 8.17 2jspA2 MET 61 HA 0.02 0.26 0.63 -0.75 4.52 4.68 2jspA2 MET 61 HB2 -0.02 0.01 0.16 -0.04 2.15 2.26 2jspA2 MET 61 HB3 -0.04 -0.25 0.16 -0.04 2.03 1.86 2jspA2 MET 61 HG2 0.12 -0.04 0.01 -0.04 2.63 2.67 2jspA2 MET 61 HG3 0.18 0.08 0.00 -0.04 2.56 2.78 2jspA2 MET 61 HE3 0.25 -0.01 -0.10 -0.04 2.10 2.19 2jspA2 VAL 62 H -0.12 0.09 -0.09 -0.55 8.24 7.57 2jspA2 VAL 62 HA -0.16 0.09 0.91 -0.75 4.13 4.22 2jspA2 VAL 62 HB -0.14 -0.16 0.08 -0.04 2.12 1.85 2jspA2 VAL 62 HG13 -0.64 0.03 0.05 -0.04 0.97 0.37 2jspA2 VAL 62 HG23 -0.16 0.00 -0.10 -0.04 0.95 0.65 2jspA2 ALA 63 H -0.11 0.64 0.36 -0.55 8.40 8.74 2jspA2 ALA 63 HA 0.04 0.12 0.35 -0.75 4.34 4.10 2jspA2 ALA 63 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 2jspA2 PRO 64 HA 0.01 0.13 0.17 -0.51 4.44 4.23 2jspA2 PRO 64 HB2 0.02 0.05 -0.02 -0.04 2.28 2.29 2jspA2 PRO 64 HB3 0.03 0.06 0.13 -0.04 2.02 2.20 2jspA2 PRO 64 HG2 0.03 -0.04 0.09 -0.04 2.03 2.07 2jspA2 PRO 64 HG3 0.01 0.19 0.14 -0.04 2.03 2.33 2jspA2 PRO 64 HD2 0.06 0.09 0.03 -0.04 3.68 3.81 2jspA2 PRO 64 HD3 0.04 0.20 0.03 -0.04 3.65 3.87 2jspA2 ALA 65 H 0.06 0.09 -0.08 -0.55 8.40 7.92 2jspA2 ALA 65 HA 0.03 0.08 0.70 -0.75 4.34 4.39 2jspA2 ALA 65 HB3 0.02 0.03 0.08 -0.04 1.41 1.49 2jspA2 TYR 66 H 0.15 0.74 -0.05 -0.55 8.29 8.58 2jspA2 TYR 66 HA -0.01 0.04 0.03 -0.75 4.56 3.87 2jspA2 TYR 66 HB2 -0.01 0.08 -0.01 -0.04 3.06 3.08 2jspA2 TYR 66 HB3 -0.02 -0.14 -0.08 -0.04 2.98 2.70 2jspA2 TYR 66 HD2 -0.01 -0.03 -0.10 -0.04 7.15 6.97 2jspA2 TYR 66 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 2jspA2 ALA 67 H 0.12 0.03 -0.41 -0.55 8.40 7.59 2jspA2 ALA 67 HA -0.02 0.16 0.28 -0.75 4.34 4.00 2jspA2 ALA 67 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 2jspA2 GLU 68 H 0.00 0.30 0.01 -0.55 8.60 8.37 2jspA2 GLU 68 HA 0.00 0.09 0.29 -0.75 4.29 3.92 2jspA2 GLU 68 HB2 0.00 -0.04 -0.22 -0.04 2.09 1.79 2jspA2 GLU 68 HB3 0.00 0.06 0.10 -0.04 1.99 2.11 2jspA2 GLU 68 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 2jspA2 GLU 68 HG3 -0.00 -0.00 0.04 -0.04 2.34 2.33 2jspA2 ALA 69 H 0.02 -0.02 -0.26 -0.55 8.40 7.58 2jspA2 ALA 69 HA -0.01 0.03 0.16 -0.75 4.34 3.76 2jspA2 ALA 69 HB3 -0.01 0.07 0.17 -0.04 1.41 1.60 2jspA2 ARG 70 H 0.01 0.29 -0.17 -0.55 8.46 8.04 2jspA2 ARG 70 HA -0.03 0.27 0.66 -0.75 4.34 4.49 2jspA2 ARG 70 HB2 -0.00 0.22 -0.25 -0.04 1.90 1.82 2jspA2 ARG 70 HB3 0.00 -0.14 0.04 -0.04 1.80 1.66 2jspA2 ARG 70 HG2 -0.00 -0.08 -0.05 -0.04 1.67 1.50 2jspA2 ARG 70 HG3 -0.01 0.07 -0.04 -0.04 1.67 1.65 2jspA2 ARG 70 HD2 -0.00 0.06 -0.06 -0.04 3.22 3.18 2jspA2 ARG 70 HD3 0.00 -0.01 -0.07 -0.04 3.22 3.10 2jspA2 SER 71 H -0.06 0.24 -0.11 -0.55 8.46 7.98 2jspA2 SER 71 HA -0.07 -0.12 0.38 -0.75 4.49 3.93 2jspA2 SER 71 HB2 -0.03 0.25 0.01 -0.04 3.95 4.14 2jspA2 SER 71 HB3 -0.04 0.04 0.27 -0.04 3.93 4.16 2jspA2 ARG 72 H 0.03 0.03 -0.11 -0.55 8.46 7.85 2jspA2 ARG 72 HA 0.19 0.01 0.17 -0.75 4.34 3.96 2jspA2 ARG 72 HB2 -0.02 -0.11 -0.07 -0.04 1.90 1.66 2jspA2 ARG 72 HB3 0.01 0.14 -0.01 -0.04 1.80 1.90 2jspA2 ARG 72 HG2 0.12 0.06 0.10 -0.04 1.67 1.91 2jspA2 ARG 72 HG3 0.37 -0.01 0.00 -0.04 1.67 1.99 2jspA2 ARG 72 HD2 0.08 -0.05 -0.00 -0.04 3.22 3.21 2jspA2 ARG 72 HD3 0.03 0.03 0.02 -0.04 3.22 3.25 2jspA2 LEU 73 H 0.03 -0.02 -0.49 -0.55 8.37 7.35 2jspA2 LEU 73 HA 0.01 0.02 0.21 -0.75 4.35 3.83 2jspA2 LEU 73 HB2 0.02 -0.13 -0.26 -0.04 1.64 1.23 2jspA2 LEU 73 HB3 0.02 0.07 0.20 -0.04 1.64 1.88 2jspA2 LEU 73 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 2jspA2 LEU 73 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2jspA2 LEU 73 HD23 0.00 0.00 0.01 -0.04 0.89 0.87 2jspA2 ALA 74 H 0.00 0.52 -0.21 -0.55 8.40 8.16 2jspA2 ALA 74 HA 0.00 -0.00 0.65 -0.75 4.34 4.23 2jspA2 ALA 74 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2jspA2 LYS 75 H 0.00 0.21 -0.04 -0.55 8.42 8.04 2jspA2 LYS 75 HA 0.00 0.09 0.71 -0.75 4.32 4.37 2jspA2 LYS 75 HB2 -0.01 0.03 -0.16 -0.04 1.87 1.69 2jspA2 LYS 75 HB3 0.00 -0.01 0.12 -0.04 1.79 1.85 2jspA2 LYS 75 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.33 2jspA2 LYS 75 HG3 -0.01 0.06 -0.05 -0.04 1.46 1.43 2jspA2 LYS 75 HD2 0.00 0.07 -0.08 -0.04 1.69 1.64 2jspA2 LYS 75 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 2jspA2 LYS 75 HE2 0.01 -0.01 -0.14 -0.04 2.99 2.81 2jspA2 LYS 75 HE3 0.01 -0.03 -0.18 -0.04 2.99 2.75 2jspA2 GLU 76 H 0.01 0.26 -0.00 -0.55 8.60 8.32 2jspA2 GLU 76 HA 0.01 0.00 0.18 -0.75 4.29 3.73 2jspA2 GLU 76 HB2 0.01 0.08 0.08 -0.04 2.09 2.22 2jspA2 GLU 76 HB3 0.01 0.19 0.27 -0.04 1.99 2.41 2jspA2 GLU 76 HG2 0.01 -0.12 -0.19 -0.04 2.34 2.00 2jspA2 GLU 76 HG3 0.01 0.08 -0.30 -0.04 2.34 2.08 2jspA2 MET 77 H 0.01 0.15 0.07 -0.55 8.47 8.16 2jspA2 MET 77 HA 0.02 -0.06 0.75 -0.75 4.52 4.48 2jspA2 MET 77 HB2 0.03 -0.02 -0.00 -0.04 2.15 2.11 2jspA2 MET 77 HB3 0.03 0.01 0.00 -0.04 2.03 2.03 2jspA2 MET 77 HG2 0.02 0.04 -0.02 -0.04 2.63 2.63 2jspA2 MET 77 HG3 0.01 -0.01 0.08 -0.04 2.56 2.61 2jspA2 MET 77 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2jspA2 GLY 78 H 0.02 -0.02 0.11 -0.55 8.43 8.00 2jspA2 GLY 78 HA2 0.02 -0.02 0.25 -0.51 4.01 3.74 2jspA2 GLY 78 HA3 0.01 0.13 0.57 -0.51 4.01 4.22 2jspA2 LEU 79 H 0.01 0.09 0.10 -0.55 8.37 8.02 2jspA2 LEU 79 HA 0.01 0.05 0.64 -0.75 4.35 4.30 2jspA2 LEU 79 HB2 0.01 -0.00 0.02 -0.04 1.64 1.63 2jspA2 LEU 79 HB3 0.00 0.01 -0.17 -0.04 1.64 1.45 2jspA2 LEU 79 HG 0.01 -0.04 -0.06 -0.04 1.64 1.51 2jspA2 LEU 79 HD13 0.00 0.01 -0.04 -0.04 0.93 0.87 2jspA2 LEU 79 HD23 0.00 0.01 0.01 -0.04 0.89 0.88 2jspA2 GLY 80 H 0.00 0.09 0.06 -0.55 8.43 8.03 2jspA2 GLY 80 HA2 0.00 0.09 0.29 -0.51 4.01 3.89 2jspA2 GLY 80 HA3 0.00 -0.01 0.31 -0.51 4.01 3.80 2jspA2 GLN 81 H 0.00 0.17 0.08 -0.55 8.47 8.18 2jspA2 GLN 81 HA 0.00 0.15 0.55 -0.75 4.36 4.31 2jspA2 GLN 81 HB2 0.00 0.02 -0.21 -0.04 2.15 1.92 2jspA2 GLN 81 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 2jspA2 GLN 81 HG2 0.00 0.07 0.07 -0.04 2.40 2.50 2jspA2 GLN 81 HG3 0.00 0.01 -0.03 -0.04 2.39 2.34 2jspA2 GLN 81 HE21 0.00 0.03 -0.04 -0.04 6.97 6.92 2jspA2 GLN 81 HE22 0.00 -0.01 -0.11 -0.04 7.69 7.54 2jspA2 ARG 82 H 0.00 0.24 -0.04 -0.55 8.46 8.11 2jspA2 ARG 82 HA 0.00 0.11 0.51 -0.75 4.34 4.21 2jspA2 ARG 82 HB2 0.00 -0.03 0.03 -0.04 1.90 1.87 2jspA2 ARG 82 HB3 0.00 0.05 -0.05 -0.04 1.80 1.76 2jspA2 ARG 82 HG2 0.00 0.01 -0.07 -0.04 1.67 1.57 2jspA2 ARG 82 HG3 0.00 0.01 0.14 -0.04 1.67 1.79 2jspA2 ARG 82 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.17 2jspA2 ARG 82 HD3 0.00 0.00 -0.05 -0.04 3.22 3.13 2jspA2 ARG 83 H 0.00 0.24 -0.15 -0.55 8.46 8.00 2jspA2 ARG 83 HA 0.00 0.14 0.74 -0.75 4.34 4.47 2jspA2 ARG 83 HB2 0.00 -0.03 -0.01 -0.04 1.90 1.82 2jspA2 ARG 83 HB3 0.00 0.04 0.17 -0.04 1.80 1.98 2jspA2 ARG 83 HG2 0.00 0.01 0.00 -0.04 1.67 1.64 2jspA2 ARG 83 HG3 0.00 0.02 0.08 -0.04 1.67 1.73 2jspA2 ARG 83 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2jspA2 ARG 83 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2jspA2 LYS 84 H 0.00 0.16 -0.10 -0.55 8.42 7.92 2jspA2 LYS 84 HA 0.00 -0.03 0.28 -0.75 4.32 3.82 2jspA2 LYS 84 HB2 0.00 0.00 -0.05 -0.04 1.87 1.79 2jspA2 LYS 84 HB3 0.00 0.11 -0.13 -0.04 1.79 1.72 2jspA2 LYS 84 HG2 0.00 -0.03 -0.24 -0.04 1.46 1.15 2jspA2 LYS 84 HG3 0.00 -0.01 -0.11 -0.04 1.46 1.31 2jspA2 LYS 84 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.61 2jspA2 LYS 84 HD3 0.00 0.02 -0.03 -0.04 1.68 1.64 2jspA2 LYS 84 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2jspA2 LYS 84 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 2jspA2 ALA 85 H 0.00 0.10 -0.01 -0.55 8.40 7.95 2jspA2 ALA 85 HA 0.00 0.19 0.41 -0.75 4.34 4.18 2jspA2 ALA 85 HB3 0.00 0.00 0.05 -0.04 1.41 1.43 2jspA2 ASN 86 H 0.00 0.47 0.09 -0.55 8.53 8.55 2jspA2 ASN 86 HA 0.00 0.05 0.79 -0.75 4.76 4.85 2jspA2 ASN 86 HB2 0.00 0.06 0.06 -0.04 2.88 2.96 2jspA2 ASN 86 HB3 0.00 0.02 0.02 -0.04 2.79 2.79 2jspA2 ASN 86 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 2jspA2 ASN 86 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.66 2jspA2 ARG 87 H 0.00 0.17 -0.02 -0.55 8.46 8.06 2jspA2 ARG 87 HA 0.00 0.15 0.41 -0.75 4.34 4.14 2jspA2 ARG 87 HB2 0.00 0.03 0.06 -0.04 1.90 1.95 2jspA2 ARG 87 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 2jspA2 ARG 87 HG2 0.00 0.00 0.06 -0.04 1.67 1.70 2jspA2 ARG 87 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2jspA2 ARG 87 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2jspA2 ARG 87 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20