============================================================================= 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 8.041 -2.786 12.995 -99.200 -91.000 PHE 31 1.000 2.978 3.272 7.624 -99.200 -91.000 HIS 37 0.900 2.303 7.493 5.345 -99.200 -91.000 HIS 41 0.900 0.929 12.218 4.577 -99.200 -91.000 HIS 42 0.900 4.142 8.077 0.342 -99.200 -91.000 TYR 49 0.840 3.577 2.841 -2.801 -99.200 -91.000 TRP 53 1.040 7.842 1.688 -4.176 -99.200 -91.000 TRP6 53 1.020 10.070 2.221 -3.675 -99.200 -91.000 TYR 59 0.840 4.636 -6.597 1.164 -99.200 -91.000 TYR 66 0.840 -5.050 -4.297 10.168 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jspA4 ALA 1 HA -0.00 -0.08 0.19 -0.75 4.34 3.69 2jspA4 ALA 1 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 2jspA4 VAL 2 H 0.00 0.15 -0.05 -0.55 8.24 7.79 2jspA4 VAL 2 HA 0.03 0.08 0.41 -0.75 4.13 3.90 2jspA4 VAL 2 HB 0.05 0.26 0.08 -0.04 2.12 2.48 2jspA4 VAL 2 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.86 2jspA4 VAL 2 HG23 0.08 -0.02 -0.02 -0.04 0.95 0.95 2jspA4 ASN 3 H -0.01 0.16 0.10 -0.55 8.53 8.24 2jspA4 ASN 3 HA 0.03 0.01 0.31 -0.75 4.76 4.36 2jspA4 ASN 3 HB2 -0.04 0.06 0.13 -0.04 2.88 2.99 2jspA4 ASN 3 HB3 -0.02 0.04 0.05 -0.04 2.79 2.82 2jspA4 ASN 3 HD21 -0.05 0.04 0.02 -0.04 7.03 7.00 2jspA4 ASN 3 HD22 0.01 0.04 0.03 -0.04 7.74 7.78 2jspA4 VAL 4 H 0.02 0.15 0.13 -0.55 8.24 7.99 2jspA4 VAL 4 HA 0.02 0.04 0.40 -0.75 4.13 3.84 2jspA4 VAL 4 HB 0.01 -0.04 -0.06 -0.04 2.12 1.98 2jspA4 VAL 4 HG13 0.01 0.07 0.08 -0.04 0.97 1.09 2jspA4 VAL 4 HG23 0.01 0.00 0.08 -0.04 0.95 1.00 2jspA4 GLU 5 H 0.02 0.56 -0.63 -0.55 8.60 8.00 2jspA4 GLU 5 HA 0.02 0.14 0.65 -0.75 4.29 4.35 2jspA4 GLU 5 HB2 0.01 -0.02 0.12 -0.04 2.09 2.17 2jspA4 GLU 5 HB3 0.01 -0.04 -0.11 -0.04 1.99 1.81 2jspA4 GLU 5 HG2 0.01 0.12 0.01 -0.04 2.34 2.44 2jspA4 GLU 5 HG3 0.02 0.04 0.05 -0.04 2.34 2.40 2jspA4 LYS 6 H 0.04 0.09 -0.27 -0.55 8.42 7.72 2jspA4 LYS 6 HA 0.03 0.07 0.55 -0.75 4.32 4.23 2jspA4 LYS 6 HB2 0.04 0.24 -0.34 -0.04 1.87 1.77 2jspA4 LYS 6 HB3 0.07 -0.11 -0.17 -0.04 1.79 1.53 2jspA4 LYS 6 HG2 0.05 -0.09 -0.03 -0.04 1.46 1.35 2jspA4 LYS 6 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 2jspA4 LYS 6 HD2 0.02 0.09 0.23 -0.04 1.69 1.98 2jspA4 LYS 6 HD3 0.02 0.02 0.08 -0.04 1.68 1.77 2jspA4 LYS 6 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 2jspA4 LYS 6 HE3 0.00 -0.03 0.03 -0.04 2.99 2.95 2jspA4 GLN 7 H 0.07 -0.01 -0.03 -0.55 8.47 7.95 2jspA4 GLN 7 HA 0.15 0.15 0.15 -0.75 4.36 4.05 2jspA4 GLN 7 HB2 0.09 -0.13 0.16 -0.04 2.15 2.23 2jspA4 GLN 7 HB3 0.14 0.05 0.06 -0.04 2.02 2.24 2jspA4 GLN 7 HG2 0.18 0.25 0.17 -0.04 2.40 2.96 2jspA4 GLN 7 HG3 0.08 -0.21 0.09 -0.04 2.39 2.32 2jspA4 GLN 7 HE21 0.18 0.10 0.05 -0.04 6.97 7.26 2jspA4 GLN 7 HE22 0.12 -0.02 0.02 -0.04 7.69 7.78 2jspA4 LYS 8 H 0.09 0.50 0.13 -0.55 8.42 8.59 2jspA4 LYS 8 HA 0.10 0.17 0.67 -0.75 4.32 4.51 2jspA4 LYS 8 HB2 0.04 0.10 -0.01 -0.04 1.87 1.96 2jspA4 LYS 8 HB3 0.05 0.01 -0.02 -0.04 1.79 1.78 2jspA4 LYS 8 HG2 0.05 -0.01 -0.02 -0.04 1.46 1.44 2jspA4 LYS 8 HG3 0.05 0.05 -0.46 -0.04 1.46 1.05 2jspA4 LYS 8 HD2 0.02 0.01 -0.06 -0.04 1.69 1.63 2jspA4 LYS 8 HD3 0.03 -0.04 -0.03 -0.04 1.68 1.59 2jspA4 LYS 8 HE2 0.02 -0.05 -0.05 -0.04 2.99 2.87 2jspA4 LYS 8 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 2jspA4 PRO 9 HA 0.19 -0.13 0.70 -0.51 4.44 4.69 2jspA4 PRO 9 HB2 0.21 0.07 -0.00 -0.04 2.28 2.51 2jspA4 PRO 9 HB3 0.48 0.04 0.10 -0.04 2.02 2.60 2jspA4 PRO 9 HG2 0.10 0.01 0.14 -0.04 2.03 2.23 2jspA4 PRO 9 HG3 0.13 0.06 0.07 -0.04 2.03 2.26 2jspA4 PRO 9 HD2 0.10 0.12 0.24 -0.04 3.68 4.09 2jspA4 PRO 9 HD3 0.17 0.15 0.06 -0.04 3.65 3.99 2jspA4 ALA 10 H -0.25 0.04 0.16 -0.55 8.40 7.81 2jspA4 ALA 10 HA -0.07 0.10 0.33 -0.75 4.34 3.95 2jspA4 ALA 10 HB3 -0.18 0.03 -0.02 -0.04 1.41 1.19 2jspA4 VAL 11 H -0.02 0.50 -0.28 -0.55 8.24 7.90 2jspA4 VAL 11 HA 0.01 0.02 0.17 -0.75 4.13 3.58 2jspA4 VAL 11 HB -0.05 0.18 0.11 -0.04 2.12 2.32 2jspA4 VAL 11 HG13 -0.01 -0.10 0.09 -0.04 0.97 0.91 2jspA4 VAL 11 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.71 2jspA4 SER 12 H -0.01 0.14 0.09 -0.55 8.46 8.13 2jspA4 SER 12 HA 0.03 0.14 0.79 -0.75 4.49 4.70 2jspA4 SER 12 HB2 0.04 0.02 0.01 -0.04 3.95 3.97 2jspA4 SER 12 HB3 0.00 -0.02 0.05 -0.04 3.93 3.92 2jspA4 VAL 13 H -0.03 0.17 0.03 -0.55 8.24 7.86 2jspA4 VAL 13 HA -0.21 0.06 0.21 -0.75 4.13 3.44 2jspA4 VAL 13 HB -0.06 0.09 0.11 -0.04 2.12 2.21 2jspA4 VAL 13 HG13 -0.02 -0.07 0.04 -0.04 0.97 0.88 2jspA4 VAL 13 HG23 -0.22 0.03 -0.01 -0.04 0.95 0.71 2jspA4 ARG 14 H -0.08 0.07 0.08 -0.55 8.46 7.97 2jspA4 ARG 14 HA -0.06 0.01 0.41 -0.75 4.34 3.94 2jspA4 ARG 14 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.89 2jspA4 ARG 14 HB3 -0.06 0.15 0.07 -0.04 1.80 1.92 2jspA4 ARG 14 HG2 -0.04 0.03 0.07 -0.04 1.67 1.69 2jspA4 ARG 14 HG3 -0.03 -0.03 0.06 -0.04 1.67 1.63 2jspA4 ARG 14 HD2 -0.02 -0.02 0.03 -0.04 3.22 3.17 2jspA4 ARG 14 HD3 -0.03 0.03 0.04 -0.04 3.22 3.22 2jspA4 LYS 15 H -0.09 0.25 0.30 -0.55 8.42 8.33 2jspA4 LYS 15 HA -0.07 0.09 0.55 -0.75 4.32 4.13 2jspA4 LYS 15 HB2 -0.06 -0.03 0.17 -0.04 1.87 1.91 2jspA4 LYS 15 HB3 -0.06 0.03 0.21 -0.04 1.79 1.93 2jspA4 LYS 15 HG2 -0.04 -0.05 -0.06 -0.04 1.46 1.27 2jspA4 LYS 15 HG3 -0.04 -0.04 0.04 -0.04 1.46 1.39 2jspA4 LYS 15 HD2 -0.05 -0.04 0.10 -0.04 1.69 1.66 2jspA4 LYS 15 HD3 -0.04 0.20 0.12 -0.04 1.68 1.92 2jspA4 LYS 15 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 2jspA4 LYS 15 HE3 -0.02 -0.04 0.02 -0.04 2.99 2.90 2jspA4 SER 16 H -0.24 0.33 -0.52 -0.55 8.46 7.49 2jspA4 SER 16 HA -0.17 0.06 0.44 -0.75 4.49 4.07 2jspA4 SER 16 HB2 -1.04 -0.01 -0.07 -0.04 3.95 2.78 2jspA4 SER 16 HB3 -0.34 -0.03 -0.02 -0.04 3.93 3.49 2jspA4 VAL 17 H -0.07 0.12 -0.25 -0.55 8.24 7.49 2jspA4 VAL 17 HA 0.05 0.04 0.72 -0.75 4.13 4.18 2jspA4 VAL 17 HB 0.06 -0.01 0.14 -0.04 2.12 2.28 2jspA4 VAL 17 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.88 2jspA4 VAL 17 HG23 0.21 -0.01 0.03 -0.04 0.95 1.14 2jspA4 GLN 18 H -0.12 0.54 0.22 -0.55 8.47 8.57 2jspA4 GLN 18 HA -0.16 0.18 0.70 -0.75 4.36 4.33 2jspA4 GLN 18 HB2 -0.62 0.12 0.03 -0.04 2.15 1.64 2jspA4 GLN 18 HB3 -0.45 -0.17 0.15 -0.04 2.02 1.52 2jspA4 GLN 18 HG2 -0.10 0.03 -0.03 -0.04 2.40 2.26 2jspA4 GLN 18 HG3 -0.10 0.13 -0.40 -0.04 2.39 1.97 2jspA4 GLN 18 HE21 -0.05 0.11 -0.09 -0.04 6.97 6.91 2jspA4 GLN 18 HE22 -0.00 -0.04 -0.09 -0.04 7.69 7.52 2jspA4 ASP 19 H -0.51 0.18 0.08 -0.55 8.40 7.60 2jspA4 ASP 19 HA -0.07 0.06 0.32 -0.75 4.63 4.18 2jspA4 ASP 19 HB2 0.09 0.01 0.20 -0.04 2.71 2.96 2jspA4 ASP 19 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 2jspA4 ASP 20 H -0.04 0.39 0.40 -0.55 8.40 8.61 2jspA4 ASP 20 HA 0.05 -0.03 0.27 -0.75 4.63 4.17 2jspA4 ASP 20 HB2 0.07 0.09 -0.10 -0.04 2.71 2.73 2jspA4 ASP 20 HB3 0.09 -0.03 0.22 -0.04 2.70 2.94 2jspA4 HIS 21 H -0.11 0.21 -0.66 -0.55 8.41 7.31 2jspA4 HIS 21 HA 0.06 0.18 0.47 -0.75 4.63 4.58 2jspA4 HIS 21 HB2 -0.03 -0.05 -0.21 -0.04 3.26 2.93 2jspA4 HIS 21 HB3 0.01 0.07 -0.34 -0.04 3.20 2.90 2jspA4 HIS 21 HD2 -0.06 0.03 -0.24 -0.04 6.97 6.66 2jspA4 HIS 21 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 2jspA4 ILE 22 H 0.18 0.85 0.23 -0.55 8.25 8.96 2jspA4 ILE 22 HA 0.06 0.33 0.88 -0.75 4.18 4.70 2jspA4 ILE 22 HB 0.12 -0.01 -0.15 -0.04 1.89 1.81 2jspA4 ILE 22 HG12 0.17 0.01 -0.32 -0.04 1.49 1.31 2jspA4 ILE 22 HG13 0.19 0.19 -0.08 -0.04 1.21 1.46 2jspA4 ILE 22 HG23 0.22 -0.01 -0.24 -0.04 0.93 0.86 2jspA4 ILE 22 HD13 0.17 -0.02 -0.22 -0.04 0.88 0.77 2jspA4 VAL 23 H -0.01 0.47 0.14 -0.55 8.24 8.29 2jspA4 VAL 23 HA -0.21 0.05 0.34 -0.75 4.13 3.56 2jspA4 VAL 23 HB -0.05 -0.03 -0.05 -0.04 2.12 1.94 2jspA4 VAL 23 HG13 -0.11 0.04 0.03 -0.04 0.97 0.89 2jspA4 VAL 23 HG23 -0.11 0.01 -0.13 -0.04 0.95 0.68 2jspA4 CYS 24 H -0.34 0.73 0.11 -0.55 8.50 8.46 2jspA4 CYS 24 HA 0.06 0.01 0.39 -0.75 4.58 4.28 2jspA4 CYS 24 HB2 -0.22 0.04 0.08 -0.04 2.97 2.82 2jspA4 CYS 24 HB3 -0.08 -0.16 0.14 -0.04 2.97 2.83 2jspA4 LEU 25 H -0.14 0.24 0.23 -0.55 8.37 8.16 2jspA4 LEU 25 HA -0.43 -0.05 0.69 -0.75 4.35 3.81 2jspA4 LEU 25 HB2 -0.44 0.00 0.14 -0.04 1.64 1.31 2jspA4 LEU 25 HB3 -2.12 0.02 0.10 -0.04 1.64 -0.40 2jspA4 LEU 25 HG -1.29 0.01 0.04 -0.04 1.64 0.36 2jspA4 LEU 25 HD13 -1.13 -0.03 0.04 -0.04 0.93 -0.23 2jspA4 LEU 25 HD23 -0.29 0.03 0.01 -0.04 0.89 0.60 2jspA4 GLU 26 H 0.02 0.06 0.13 -0.55 8.60 8.27 2jspA4 GLU 26 HA 0.35 0.01 -0.01 -0.75 4.29 3.88 2jspA4 GLU 26 HB2 0.81 -0.04 -0.25 -0.04 2.09 2.56 2jspA4 GLU 26 HB3 0.42 0.09 -0.17 -0.04 1.99 2.30 2jspA4 GLU 26 HG2 0.31 -0.03 0.07 -0.04 2.34 2.65 2jspA4 GLU 26 HG3 0.30 0.00 -0.06 -0.04 2.34 2.55 2jspA4 CYS 27 H 0.10 0.20 -0.58 -0.55 8.50 7.66 2jspA4 CYS 27 HA 0.21 0.03 0.63 -0.75 4.58 4.70 2jspA4 CYS 27 HB2 0.37 0.09 -0.15 -0.04 2.97 3.24 2jspA4 CYS 27 HB3 0.17 -0.08 -0.02 -0.04 2.97 3.00 2jspA4 GLY 28 H -0.02 0.79 0.16 -0.55 8.43 8.81 2jspA4 GLY 28 HA2 -0.05 -0.02 0.30 -0.51 4.01 3.73 2jspA4 GLY 28 HA3 -0.02 0.16 0.72 -0.51 4.01 4.36 2jspA4 GLY 29 H -0.06 0.14 -0.30 -0.55 8.43 7.67 2jspA4 GLY 29 HA2 -0.18 0.04 0.42 -0.51 4.01 3.78 2jspA4 GLY 29 HA3 -0.22 0.03 0.24 -0.51 4.01 3.55 2jspA4 SER 30 H -0.31 0.18 0.19 -0.55 8.46 7.96 2jspA4 SER 30 HA -0.68 0.25 0.80 -0.75 4.49 4.10 2jspA4 SER 30 HB2 -0.14 0.09 -0.16 -0.04 3.95 3.69 2jspA4 SER 30 HB3 -0.21 -0.02 -0.07 -0.04 3.93 3.60 2jspA4 PHE 31 H -0.22 0.56 0.19 -0.55 8.34 8.32 2jspA4 PHE 31 HA -0.03 0.12 0.62 -0.75 4.62 4.58 2jspA4 PHE 31 HB2 -0.05 -0.16 0.06 -0.04 3.15 2.97 2jspA4 PHE 31 HB3 -0.08 0.15 -0.11 -0.04 3.06 2.97 2jspA4 PHE 31 HD2 -0.14 -0.06 -0.26 -0.04 7.28 6.78 2jspA4 PHE 31 HE2 -0.63 0.00 -0.17 -0.04 7.38 6.54 2jspA4 PHE 31 HZ -0.15 -0.02 -0.04 -0.04 7.32 7.08 2jspA4 LYS 32 H 0.17 0.18 0.17 -0.55 8.42 8.39 2jspA4 LYS 32 HA 0.14 0.22 0.61 -0.75 4.32 4.53 2jspA4 LYS 32 HB2 0.18 -0.01 0.10 -0.04 1.87 2.10 2jspA4 LYS 32 HB3 0.13 0.11 0.19 -0.04 1.79 2.17 2jspA4 LYS 32 HG2 0.02 -0.06 0.07 -0.04 1.46 1.45 2jspA4 LYS 32 HG3 0.12 0.04 0.05 -0.04 1.46 1.62 2jspA4 LYS 32 HD2 0.07 0.06 0.08 -0.04 1.69 1.86 2jspA4 LYS 32 HD3 0.10 -0.03 0.19 -0.04 1.68 1.90 2jspA4 LYS 32 HE2 0.08 0.06 0.08 -0.04 2.99 3.17 2jspA4 LYS 32 HE3 0.04 -0.09 0.10 -0.04 2.99 3.00 2jspA4 SER 33 H -0.09 0.16 -0.18 -0.55 8.46 7.81 2jspA4 SER 33 HA -0.26 0.08 0.89 -0.75 4.49 4.44 2jspA4 SER 33 HB2 -0.36 0.07 -0.08 -0.04 3.95 3.54 2jspA4 SER 33 HB3 -0.25 0.01 0.11 -0.04 3.93 3.76 2jspA4 LEU 34 H -0.15 0.29 0.04 -0.55 8.37 8.00 2jspA4 LEU 34 HA -0.71 0.09 0.52 -0.75 4.35 3.50 2jspA4 LEU 34 HB2 0.18 0.03 -0.12 -0.04 1.64 1.69 2jspA4 LEU 34 HB3 -0.03 0.06 0.11 -0.04 1.64 1.74 2jspA4 LEU 34 HG 0.25 -0.03 -0.02 -0.04 1.64 1.80 2jspA4 LEU 34 HD13 0.13 -0.02 -0.19 -0.04 0.93 0.82 2jspA4 LEU 34 HD23 -0.16 -0.01 -0.12 -0.04 0.89 0.55 2jspA4 LYS 35 H -0.19 0.55 0.15 -0.55 8.42 8.38 2jspA4 LYS 35 HA -0.12 0.05 0.18 -0.75 4.32 3.67 2jspA4 LYS 35 HB2 -0.13 0.07 0.10 -0.04 1.87 1.87 2jspA4 LYS 35 HB3 -0.15 -0.06 0.09 -0.04 1.79 1.63 2jspA4 LYS 35 HG2 -0.08 0.02 -0.07 -0.04 1.46 1.30 2jspA4 LYS 35 HG3 -0.07 -0.02 0.08 -0.04 1.46 1.41 2jspA4 LYS 35 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 2jspA4 LYS 35 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.55 2jspA4 LYS 35 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 2jspA4 LYS 35 HE3 -0.08 -0.00 -0.07 -0.04 2.99 2.80 2jspA4 ARG 36 H -0.20 0.07 -0.22 -0.55 8.46 7.56 2jspA4 ARG 36 HA -0.10 0.05 0.25 -0.75 4.34 3.79 2jspA4 ARG 36 HB2 -0.14 -0.02 0.08 -0.04 1.90 1.77 2jspA4 ARG 36 HB3 -0.15 -0.02 0.08 -0.04 1.80 1.68 2jspA4 ARG 36 HG2 -0.07 0.03 -0.05 -0.04 1.67 1.54 2jspA4 ARG 36 HG3 -0.07 -0.01 0.00 -0.04 1.67 1.55 2jspA4 ARG 36 HD2 -0.07 -0.02 -0.00 -0.04 3.22 3.10 2jspA4 ARG 36 HD3 -0.06 0.03 -0.02 -0.04 3.22 3.12 2jspA4 HIS 37 H -0.19 0.13 -0.04 -0.55 8.41 7.76 2jspA4 HIS 37 HA -0.23 -0.00 0.31 -0.75 4.63 3.96 2jspA4 HIS 37 HB2 -0.35 -0.03 0.09 -0.04 3.26 2.93 2jspA4 HIS 37 HB3 -0.55 0.14 0.12 -0.04 3.20 2.86 2jspA4 HIS 37 HD2 0.27 0.03 -0.16 -0.04 6.97 7.07 2jspA4 HIS 37 HE1 0.15 0.01 -0.04 -0.04 7.75 7.83 2jspA4 LEU 38 H -0.09 0.69 -0.32 -0.55 8.37 8.10 2jspA4 LEU 38 HA 0.00 -0.06 0.37 -0.75 4.35 3.91 2jspA4 LEU 38 HB2 -0.19 0.04 -0.15 -0.04 1.64 1.29 2jspA4 LEU 38 HB3 -0.15 0.09 0.09 -0.04 1.64 1.63 2jspA4 LEU 38 HG -0.57 -0.11 -0.11 -0.04 1.64 0.81 2jspA4 LEU 38 HD13 -0.14 0.06 -0.25 -0.04 0.93 0.57 2jspA4 LEU 38 HD23 -1.20 -0.03 -0.02 -0.04 0.89 -0.40 2jspA4 THR 39 H -0.08 0.57 0.06 -0.55 8.28 8.28 2jspA4 THR 39 HA -0.01 -0.01 -0.20 -0.75 4.39 3.41 2jspA4 THR 39 HB -0.05 -0.03 0.06 -0.04 4.32 4.26 2jspA4 THR 39 HG23 -0.01 -0.06 -0.09 -0.04 1.22 1.02 2jspA4 THR 40 H -0.08 0.67 -0.11 -0.55 8.28 8.21 2jspA4 THR 40 HA -0.01 -0.04 0.60 -0.75 4.39 4.18 2jspA4 THR 40 HB -0.19 0.06 0.08 -0.04 4.32 4.23 2jspA4 THR 40 HG23 0.04 -0.03 -0.14 -0.04 1.22 1.06 2jspA4 HIS 41 H -0.13 0.81 0.22 -0.55 8.41 8.77 2jspA4 HIS 41 HA -0.17 0.07 0.73 -0.75 4.63 4.51 2jspA4 HIS 41 HB2 -0.68 0.12 0.20 -0.04 3.26 2.87 2jspA4 HIS 41 HB3 -0.53 -0.04 0.01 -0.04 3.20 2.59 2jspA4 HIS 41 HD2 -0.04 -0.03 -0.02 -0.04 6.97 6.84 2jspA4 HIS 41 HE1 -0.02 -0.02 -0.04 -0.04 7.75 7.63 2jspA4 HIS 42 H -0.39 0.09 0.16 -0.55 8.41 7.73 2jspA4 HIS 42 HA 0.06 -0.00 0.50 -0.75 4.63 4.44 2jspA4 HIS 42 HB2 -0.02 0.08 0.06 -0.04 3.26 3.35 2jspA4 HIS 42 HB3 0.17 -0.04 0.08 -0.04 3.20 3.36 2jspA4 HIS 42 HD2 -0.17 0.06 0.01 -0.04 6.97 6.83 2jspA4 HIS 42 HE1 0.22 0.12 -0.25 -0.04 7.75 7.80 2jspA4 SER 43 H 0.04 0.52 -0.38 -0.55 8.46 8.09 2jspA4 SER 43 HA 0.02 0.35 0.08 -0.75 4.49 4.18 2jspA4 SER 43 HB2 0.05 0.14 0.19 -0.04 3.95 4.29 2jspA4 SER 43 HB3 0.03 -0.24 0.14 -0.04 3.93 3.82 2jspA4 MET 44 H 0.03 0.06 0.03 -0.55 8.47 8.05 2jspA4 MET 44 HA 0.04 -0.00 0.29 -0.75 4.52 4.10 2jspA4 MET 44 HB2 0.14 0.22 -0.22 -0.04 2.15 2.24 2jspA4 MET 44 HB3 0.10 -0.15 0.08 -0.04 2.03 2.02 2jspA4 MET 44 HG2 0.06 -0.02 -0.04 -0.04 2.63 2.59 2jspA4 MET 44 HG3 0.08 0.08 -0.29 -0.04 2.56 2.40 2jspA4 MET 44 HE3 0.23 0.05 -0.16 -0.04 2.10 2.18 2jspA4 THR 45 H 0.05 0.10 0.14 -0.55 8.28 8.02 2jspA4 THR 45 HA 0.02 0.12 0.67 -0.75 4.39 4.45 2jspA4 THR 45 HB 0.03 0.06 0.03 -0.04 4.32 4.40 2jspA4 THR 45 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 2jspA4 PRO 46 HA 0.06 0.11 0.26 -0.51 4.44 4.36 2jspA4 PRO 46 HB2 0.01 0.07 0.07 -0.04 2.28 2.39 2jspA4 PRO 46 HB3 -0.02 -0.00 0.14 -0.04 2.02 2.09 2jspA4 PRO 46 HG2 0.00 0.07 0.14 -0.04 2.03 2.21 2jspA4 PRO 46 HG3 -0.03 0.02 0.09 -0.04 2.03 2.08 2jspA4 PRO 46 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 2jspA4 PRO 46 HD3 -0.02 0.17 0.22 -0.04 3.65 3.98 2jspA4 GLU 47 H 0.04 0.18 -0.05 -0.55 8.60 8.23 2jspA4 GLU 47 HA 0.07 0.15 0.37 -0.75 4.29 4.13 2jspA4 GLU 47 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 2jspA4 GLU 47 HB3 0.04 0.03 -0.03 -0.04 1.99 1.98 2jspA4 GLU 47 HG2 0.04 0.08 0.05 -0.04 2.34 2.46 2jspA4 GLU 47 HG3 0.02 0.01 0.01 -0.04 2.34 2.34 2jspA4 GLU 48 H 0.07 0.07 -0.22 -0.55 8.60 7.97 2jspA4 GLU 48 HA 0.05 0.05 0.36 -0.75 4.29 4.00 2jspA4 GLU 48 HB2 0.06 -0.07 0.13 -0.04 2.09 2.17 2jspA4 GLU 48 HB3 0.08 0.06 0.05 -0.04 1.99 2.15 2jspA4 GLU 48 HG2 0.04 0.02 0.04 -0.04 2.34 2.39 2jspA4 GLU 48 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 2jspA4 TYR 49 H 0.21 0.54 -0.23 -0.55 8.29 8.27 2jspA4 TYR 49 HA 0.11 -0.01 0.30 -0.75 4.56 4.22 2jspA4 TYR 49 HB2 0.08 0.06 -0.07 -0.04 3.06 3.10 2jspA4 TYR 49 HB3 0.08 0.15 0.07 -0.04 2.98 3.24 2jspA4 TYR 49 HD2 0.12 0.06 -0.13 -0.04 7.15 7.16 2jspA4 TYR 49 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.77 2jspA4 ARG 50 H 0.20 0.50 -0.11 -0.55 8.46 8.49 2jspA4 ARG 50 HA 0.15 -0.03 0.35 -0.75 4.34 4.05 2jspA4 ARG 50 HB2 0.15 -0.05 0.01 -0.04 1.90 1.97 2jspA4 ARG 50 HB3 0.15 0.10 0.07 -0.04 1.80 2.08 2jspA4 ARG 50 HG2 0.08 -0.02 -0.01 -0.04 1.67 1.67 2jspA4 ARG 50 HG3 0.07 0.27 0.08 -0.04 1.67 2.04 2jspA4 ARG 50 HD2 0.06 -0.07 -0.57 -0.04 3.22 2.60 2jspA4 ARG 50 HD3 0.09 0.24 -0.05 -0.04 3.22 3.46 2jspA4 GLU 51 H 0.04 0.41 -0.36 -0.55 8.60 8.15 2jspA4 GLU 51 HA 0.01 -0.02 0.30 -0.75 4.29 3.82 2jspA4 GLU 51 HB2 0.00 -0.06 0.08 -0.04 2.09 2.07 2jspA4 GLU 51 HB3 0.02 0.05 0.14 -0.04 1.99 2.16 2jspA4 GLU 51 HG2 -0.01 0.20 0.16 -0.04 2.34 2.64 2jspA4 GLU 51 HG3 -0.03 -0.06 -0.09 -0.04 2.34 2.12 2jspA4 LYS 52 H -0.10 0.34 -0.11 -0.55 8.42 8.00 2jspA4 LYS 52 HA -0.20 0.01 0.26 -0.75 4.32 3.64 2jspA4 LYS 52 HB2 -0.37 -0.03 0.06 -0.04 1.87 1.50 2jspA4 LYS 52 HB3 -0.16 -0.02 0.09 -0.04 1.79 1.66 2jspA4 LYS 52 HG2 -0.33 0.41 0.19 -0.04 1.46 1.69 2jspA4 LYS 52 HG3 -0.82 -0.05 -0.08 -0.04 1.46 0.47 2jspA4 LYS 52 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 2jspA4 LYS 52 HD3 -0.22 -0.01 -0.02 -0.04 1.68 1.39 2jspA4 LYS 52 HE2 0.24 0.00 -0.07 -0.04 2.99 3.13 2jspA4 LYS 52 HE3 -0.33 -0.03 -0.08 -0.04 2.99 2.51 2jspA4 TRP 53 H -0.11 0.30 -0.19 -0.55 7.97 7.43 2jspA4 TRP 53 HA -0.09 0.08 0.63 -0.75 4.62 4.48 2jspA4 TRP 53 HB2 -0.16 0.09 0.08 -0.04 3.23 3.19 2jspA4 TRP 53 HB3 -0.08 -0.08 0.13 -0.04 3.23 3.16 2jspA4 TRP 53 HD1 -1.05 0.19 -0.05 -0.04 7.22 6.27 2jspA4 TRP 53 HE1 -0.25 0.03 -0.14 -0.04 10.20 9.79 2jspA4 TRP 53 HE3 -0.05 0.01 0.09 -0.04 7.59 7.60 2jspA4 TRP 53 HZ2 0.03 0.04 -0.09 -0.04 7.44 7.38 2jspA4 TRP 53 HZ3 -0.02 0.05 0.03 -0.04 7.13 7.14 2jspA4 TRP 53 HH2 0.01 -0.02 0.04 -0.04 7.19 7.18 2jspA4 ASP 54 H -0.01 0.48 -0.39 -0.55 8.40 7.93 2jspA4 ASP 54 HA 0.02 0.00 0.22 -0.75 4.63 4.12 2jspA4 ASP 54 HB2 0.03 0.06 0.13 -0.04 2.71 2.90 2jspA4 ASP 54 HB3 0.01 -0.09 0.16 -0.04 2.70 2.74 2jspA4 LEU 55 H 0.11 0.57 -0.16 -0.55 8.37 8.34 2jspA4 LEU 55 HA 0.09 0.03 0.02 -0.75 4.35 3.73 2jspA4 LEU 55 HB2 0.16 0.06 0.09 -0.04 1.64 1.91 2jspA4 LEU 55 HB3 0.17 -0.04 -0.02 -0.04 1.64 1.71 2jspA4 LEU 55 HG 0.04 -0.02 -0.03 -0.04 1.64 1.59 2jspA4 LEU 55 HD13 0.09 -0.01 -0.01 -0.04 0.93 0.96 2jspA4 LEU 55 HD23 0.16 0.01 -0.06 -0.04 0.89 0.97 2jspA4 PRO 56 HA 0.05 0.04 0.37 -0.51 4.44 4.39 2jspA4 PRO 56 HB2 0.04 0.01 0.11 -0.04 2.28 2.40 2jspA4 PRO 56 HB3 0.03 0.07 0.18 -0.04 2.02 2.26 2jspA4 PRO 56 HG2 0.03 -0.01 0.09 -0.04 2.03 2.10 2jspA4 PRO 56 HG3 0.02 0.02 0.11 -0.04 2.03 2.13 2jspA4 PRO 56 HD2 0.04 0.00 0.15 -0.04 3.68 3.83 2jspA4 PRO 56 HD3 0.04 0.30 0.16 -0.04 3.65 4.11 2jspA4 VAL 57 H 0.04 0.15 0.19 -0.55 8.24 8.07 2jspA4 VAL 57 HA 0.04 0.04 0.33 -0.75 4.13 3.79 2jspA4 VAL 57 HB 0.05 -0.04 -0.02 -0.04 2.12 2.07 2jspA4 VAL 57 HG13 0.09 0.03 -0.11 -0.04 0.97 0.94 2jspA4 VAL 57 HG23 0.03 0.01 0.11 -0.04 0.95 1.05 2jspA4 ASP 58 H 0.06 0.20 -0.38 -0.55 8.40 7.73 2jspA4 ASP 58 HA 0.07 0.12 0.20 -0.75 4.63 4.27 2jspA4 ASP 58 HB2 0.04 -0.07 0.13 -0.04 2.71 2.77 2jspA4 ASP 58 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.64 2jspA4 TYR 59 H 0.17 0.43 -0.38 -0.55 8.29 7.96 2jspA4 TYR 59 HA 0.02 0.03 0.21 -0.75 4.56 4.06 2jspA4 TYR 59 HB2 0.02 0.08 0.01 -0.04 3.06 3.12 2jspA4 TYR 59 HB3 0.03 -0.08 -0.04 -0.04 2.98 2.84 2jspA4 TYR 59 HD2 0.01 -0.04 -0.14 -0.04 7.15 6.94 2jspA4 TYR 59 HE2 -0.01 -0.06 -0.12 -0.04 6.85 6.62 2jspA4 PRO 60 HA -0.18 0.02 0.31 -0.51 4.44 4.08 2jspA4 PRO 60 HB2 -0.21 -0.04 -0.12 -0.04 2.28 1.87 2jspA4 PRO 60 HB3 -0.15 -0.01 0.02 -0.04 2.02 1.84 2jspA4 PRO 60 HG2 -0.45 0.07 0.07 -0.04 2.03 1.68 2jspA4 PRO 60 HG3 -0.18 0.05 0.04 -0.04 2.03 1.90 2jspA4 PRO 60 HD2 -0.63 0.06 0.14 -0.04 3.68 3.21 2jspA4 PRO 60 HD3 -0.19 0.17 0.07 -0.04 3.65 3.66 2jspA4 MET 61 H -0.11 0.12 0.12 -0.55 8.47 8.05 2jspA4 MET 61 HA -0.01 0.20 0.25 -0.75 4.52 4.20 2jspA4 MET 61 HB2 -0.06 -0.07 0.16 -0.04 2.15 2.14 2jspA4 MET 61 HB3 -0.05 -0.10 0.12 -0.04 2.03 1.95 2jspA4 MET 61 HG2 0.05 0.08 0.04 -0.04 2.63 2.76 2jspA4 MET 61 HG3 0.07 -0.01 0.03 -0.04 2.56 2.61 2jspA4 MET 61 HE3 0.30 0.09 -0.08 -0.04 2.10 2.37 2jspA4 VAL 62 H -0.16 0.70 -0.32 -0.55 8.24 7.91 2jspA4 VAL 62 HA -0.17 -0.04 0.87 -0.75 4.13 4.03 2jspA4 VAL 62 HB -0.13 0.07 -0.10 -0.04 2.12 1.92 2jspA4 VAL 62 HG13 -0.53 -0.01 0.10 -0.04 0.97 0.49 2jspA4 VAL 62 HG23 -0.15 -0.02 -0.23 -0.04 0.95 0.51 2jspA4 ALA 63 H -0.09 0.44 0.27 -0.55 8.40 8.47 2jspA4 ALA 63 HA 0.06 0.08 0.35 -0.75 4.34 4.08 2jspA4 ALA 63 HB3 0.17 0.02 0.08 -0.04 1.41 1.64 2jspA4 PRO 64 HA 0.03 0.12 0.17 -0.51 4.44 4.25 2jspA4 PRO 64 HB2 0.03 0.04 -0.05 -0.04 2.28 2.26 2jspA4 PRO 64 HB3 0.05 0.05 0.12 -0.04 2.02 2.19 2jspA4 PRO 64 HG2 0.03 -0.04 0.06 -0.04 2.03 2.04 2jspA4 PRO 64 HG3 0.02 0.10 0.08 -0.04 2.03 2.20 2jspA4 PRO 64 HD2 0.06 0.04 0.06 -0.04 3.68 3.80 2jspA4 PRO 64 HD3 0.05 0.16 0.18 -0.04 3.65 4.00 2jspA4 ALA 65 H 0.05 0.09 -0.13 -0.55 8.40 7.86 2jspA4 ALA 65 HA 0.03 0.16 0.60 -0.75 4.34 4.39 2jspA4 ALA 65 HB3 0.02 0.01 0.08 -0.04 1.41 1.47 2jspA4 TYR 66 H 0.14 0.55 -0.11 -0.55 8.29 8.33 2jspA4 TYR 66 HA -0.00 0.03 0.37 -0.75 4.56 4.20 2jspA4 TYR 66 HB2 -0.01 0.06 0.09 -0.04 3.06 3.15 2jspA4 TYR 66 HB3 -0.02 -0.13 0.08 -0.04 2.98 2.87 2jspA4 TYR 66 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 2jspA4 TYR 66 HE2 -0.01 -0.01 -0.05 -0.04 6.85 6.74 2jspA4 ALA 67 H 0.22 0.05 0.04 -0.55 8.40 8.15 2jspA4 ALA 67 HA -0.00 0.09 0.14 -0.75 4.34 3.82 2jspA4 ALA 67 HB3 -0.03 0.05 0.15 -0.04 1.41 1.54 2jspA4 GLU 68 H 0.05 0.35 0.10 -0.55 8.60 8.55 2jspA4 GLU 68 HA 0.02 0.14 0.64 -0.75 4.29 4.34 2jspA4 GLU 68 HB2 0.07 -0.07 -0.39 -0.04 2.09 1.66 2jspA4 GLU 68 HB3 0.01 0.04 -0.08 -0.04 1.99 1.91 2jspA4 GLU 68 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.29 2jspA4 GLU 68 HG3 0.01 -0.05 0.11 -0.04 2.34 2.36 2jspA4 ALA 69 H -0.00 0.17 0.09 -0.55 8.40 8.11 2jspA4 ALA 69 HA -0.02 -0.00 0.17 -0.75 4.34 3.74 2jspA4 ALA 69 HB3 -0.04 0.06 -0.07 -0.04 1.41 1.31 2jspA4 ARG 70 H 0.00 0.03 -0.24 -0.55 8.46 7.70 2jspA4 ARG 70 HA 0.00 0.04 0.23 -0.75 4.34 3.86 2jspA4 ARG 70 HB2 0.00 -0.04 0.07 -0.04 1.90 1.90 2jspA4 ARG 70 HB3 0.00 0.06 0.04 -0.04 1.80 1.87 2jspA4 ARG 70 HG2 0.00 0.04 -0.04 -0.04 1.67 1.64 2jspA4 ARG 70 HG3 0.01 -0.05 -0.16 -0.04 1.67 1.43 2jspA4 ARG 70 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2jspA4 ARG 70 HD3 0.00 0.02 -0.03 -0.04 3.22 3.17 2jspA4 SER 71 H 0.00 0.20 0.29 -0.55 8.46 8.41 2jspA4 SER 71 HA 0.01 -0.03 0.42 -0.75 4.49 4.13 2jspA4 SER 71 HB2 0.01 -0.03 -0.02 -0.04 3.95 3.87 2jspA4 SER 71 HB3 0.00 0.08 -0.18 -0.04 3.93 3.79 2jspA4 ARG 72 H 0.01 0.09 0.16 -0.55 8.46 8.16 2jspA4 ARG 72 HA 0.01 0.04 0.25 -0.75 4.34 3.88 2jspA4 ARG 72 HB2 0.01 -0.10 -0.00 -0.04 1.90 1.77 2jspA4 ARG 72 HB3 0.01 0.21 0.23 -0.04 1.80 2.20 2jspA4 ARG 72 HG2 0.01 0.02 0.19 -0.04 1.67 1.85 2jspA4 ARG 72 HG3 0.02 -0.01 0.12 -0.04 1.67 1.76 2jspA4 ARG 72 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 2jspA4 ARG 72 HD3 0.01 -0.04 0.04 -0.04 3.22 3.19 2jspA4 LEU 73 H -0.01 0.09 -0.70 -0.55 8.37 7.21 2jspA4 LEU 73 HA -0.01 -0.21 -0.15 -0.75 4.35 3.23 2jspA4 LEU 73 HB2 -0.01 -0.14 -0.05 -0.04 1.64 1.41 2jspA4 LEU 73 HB3 -0.02 0.04 -0.17 -0.04 1.64 1.45 2jspA4 LEU 73 HG -0.00 0.08 -0.25 -0.04 1.64 1.42 2jspA4 LEU 73 HD13 -0.00 -0.00 -0.29 -0.04 0.93 0.60 2jspA4 LEU 73 HD23 -0.00 0.04 -0.10 -0.04 0.89 0.80 2jspA4 ALA 74 H -0.00 0.08 -0.16 -0.55 8.40 7.78 2jspA4 ALA 74 HA 0.00 0.13 0.50 -0.75 4.34 4.22 2jspA4 ALA 74 HB3 0.00 0.03 0.06 -0.04 1.41 1.47 2jspA4 LYS 75 H 0.00 0.21 -0.02 -0.55 8.42 8.06 2jspA4 LYS 75 HA 0.00 -0.01 0.34 -0.75 4.32 3.91 2jspA4 LYS 75 HB2 0.00 0.03 0.04 -0.04 1.87 1.90 2jspA4 LYS 75 HB3 0.00 0.06 -0.20 -0.04 1.79 1.61 2jspA4 LYS 75 HG2 0.00 -0.03 -0.04 -0.04 1.46 1.35 2jspA4 LYS 75 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 2jspA4 LYS 75 HD2 0.00 0.01 -0.00 -0.04 1.69 1.66 2jspA4 LYS 75 HD3 0.00 0.02 0.06 -0.04 1.68 1.72 2jspA4 LYS 75 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.91 2jspA4 LYS 75 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2jspA4 GLU 76 H 0.00 0.09 0.03 -0.55 8.60 8.18 2jspA4 GLU 76 HA -0.00 0.10 0.58 -0.75 4.29 4.21 2jspA4 GLU 76 HB2 -0.00 0.08 -0.19 -0.04 2.09 1.94 2jspA4 GLU 76 HB3 -0.01 -0.07 0.19 -0.04 1.99 2.06 2jspA4 GLU 76 HG2 -0.00 -0.10 0.12 -0.04 2.34 2.32 2jspA4 GLU 76 HG3 0.00 0.34 0.31 -0.04 2.34 2.94 2jspA4 MET 77 H 0.00 0.17 0.10 -0.55 8.47 8.19 2jspA4 MET 77 HA 0.00 0.06 0.40 -0.75 4.52 4.23 2jspA4 MET 77 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 2jspA4 MET 77 HB3 0.01 -0.02 0.11 -0.04 2.03 2.09 2jspA4 MET 77 HG2 0.00 0.12 0.07 -0.04 2.63 2.78 2jspA4 MET 77 HG3 0.01 0.04 -0.01 -0.04 2.56 2.55 2jspA4 MET 77 HE3 0.01 0.01 0.01 -0.04 2.10 2.08 2jspA4 GLY 78 H -0.00 -0.01 -0.47 -0.55 8.43 7.41 2jspA4 GLY 78 HA2 -0.00 0.03 0.18 -0.51 4.01 3.71 2jspA4 GLY 78 HA3 -0.00 0.05 0.62 -0.51 4.01 4.17 2jspA4 LEU 79 H -0.00 -0.01 0.11 -0.55 8.37 7.93 2jspA4 LEU 79 HA 0.00 0.21 0.55 -0.75 4.35 4.36 2jspA4 LEU 79 HB2 0.00 -0.08 0.12 -0.04 1.64 1.64 2jspA4 LEU 79 HB3 0.00 0.02 -0.04 -0.04 1.64 1.59 2jspA4 LEU 79 HG 0.00 0.02 -0.01 -0.04 1.64 1.61 2jspA4 LEU 79 HD13 0.00 0.03 0.05 -0.04 0.93 0.98 2jspA4 LEU 79 HD23 0.00 0.03 -0.25 -0.04 0.89 0.63 2jspA4 GLY 80 H -0.00 0.02 0.16 -0.55 8.43 8.06 2jspA4 GLY 80 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 2jspA4 GLY 80 HA3 0.01 0.09 0.44 -0.51 4.01 4.03 2jspA4 GLN 81 H 0.00 0.04 -0.01 -0.55 8.47 7.95 2jspA4 GLN 81 HA 0.00 0.18 0.19 -0.75 4.36 3.98 2jspA4 GLN 81 HB2 0.00 0.07 0.11 -0.04 2.15 2.29 2jspA4 GLN 81 HB3 0.00 0.00 -0.03 -0.04 2.02 1.95 2jspA4 GLN 81 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 2jspA4 GLN 81 HG3 -0.00 -0.09 0.06 -0.04 2.39 2.32 2jspA4 GLN 81 HE21 0.00 0.01 0.02 -0.04 6.97 6.95 2jspA4 GLN 81 HE22 0.00 0.01 0.02 -0.04 7.69 7.68 2jspA4 ARG 82 H 0.01 0.58 0.07 -0.55 8.46 8.57 2jspA4 ARG 82 HA 0.00 -0.00 0.46 -0.75 4.34 4.05 2jspA4 ARG 82 HB2 0.01 0.08 0.04 -0.04 1.90 1.99 2jspA4 ARG 82 HB3 0.01 -0.00 -0.09 -0.04 1.80 1.67 2jspA4 ARG 82 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.53 2jspA4 ARG 82 HG3 0.00 0.15 0.01 -0.04 1.67 1.79 2jspA4 ARG 82 HD2 0.00 0.25 0.09 -0.04 3.22 3.52 2jspA4 ARG 82 HD3 0.00 -0.19 0.07 -0.04 3.22 3.06 2jspA4 ARG 83 H 0.00 0.10 0.18 -0.55 8.46 8.19 2jspA4 ARG 83 HA 0.00 0.16 0.52 -0.75 4.34 4.27 2jspA4 ARG 83 HB2 0.00 0.04 0.01 -0.04 1.90 1.91 2jspA4 ARG 83 HB3 0.00 0.01 0.07 -0.04 1.80 1.83 2jspA4 ARG 83 HG2 0.00 -0.07 0.09 -0.04 1.67 1.65 2jspA4 ARG 83 HG3 0.00 0.00 -0.25 -0.04 1.67 1.38 2jspA4 ARG 83 HD2 0.00 0.02 -0.03 -0.04 3.22 3.17 2jspA4 ARG 83 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 2jspA4 LYS 84 H 0.00 -0.02 -0.03 -0.55 8.42 7.82 2jspA4 LYS 84 HA 0.00 0.03 0.27 -0.75 4.32 3.87 2jspA4 LYS 84 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 2jspA4 LYS 84 HB3 0.01 0.12 0.04 -0.04 1.79 1.92 2jspA4 LYS 84 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 2jspA4 LYS 84 HG3 0.01 0.05 -0.04 -0.04 1.46 1.44 2jspA4 LYS 84 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2jspA4 LYS 84 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2jspA4 LYS 84 HE2 0.02 0.07 -0.03 -0.04 2.99 3.01 2jspA4 LYS 84 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2jspA4 ALA 85 H -0.00 0.13 -0.13 -0.55 8.40 7.85 2jspA4 ALA 85 HA -0.00 0.16 0.70 -0.75 4.34 4.44 2jspA4 ALA 85 HB3 -0.00 0.02 -0.03 -0.04 1.41 1.35 2jspA4 ASN 86 H -0.01 0.32 0.07 -0.55 8.53 8.37 2jspA4 ASN 86 HA -0.01 0.09 0.39 -0.75 4.76 4.48 2jspA4 ASN 86 HB2 -0.02 0.01 -0.01 -0.04 2.88 2.82 2jspA4 ASN 86 HB3 -0.03 0.03 0.02 -0.04 2.79 2.76 2jspA4 ASN 86 HD21 -0.06 0.11 0.05 -0.04 7.03 7.10 2jspA4 ASN 86 HD22 -0.06 -0.02 0.04 -0.04 7.74 7.66 2jspA4 ARG 87 H -0.02 0.13 0.01 -0.55 8.46 8.03 2jspA4 ARG 87 HA -0.01 0.04 0.17 -0.75 4.34 3.79 2jspA4 ARG 87 HB2 -0.02 0.02 0.06 -0.04 1.90 1.93 2jspA4 ARG 87 HB3 -0.02 0.01 0.03 -0.04 1.80 1.78 2jspA4 ARG 87 HG2 -0.04 -0.04 -0.29 -0.04 1.67 1.27 2jspA4 ARG 87 HG3 -0.02 0.17 -0.15 -0.04 1.67 1.62 2jspA4 ARG 87 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 2jspA4 ARG 87 HD3 -0.04 0.01 -0.05 -0.04 3.22 3.11