============================================================================= 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 8.140 -2.280 12.746 -99.200 -91.000 PHE 31 1.000 3.187 3.314 7.315 -99.200 -91.000 HIS 37 0.900 2.684 7.375 5.338 -99.200 -91.000 HIS 41 0.900 1.050 11.857 4.762 -99.200 -91.000 HIS 42 0.900 4.220 7.990 0.227 -99.200 -91.000 TYR 49 0.840 3.606 2.777 -2.765 -99.200 -91.000 TRP 53 1.040 8.693 2.235 -4.217 -99.200 -91.000 TRP6 53 1.020 10.941 2.551 -3.652 -99.200 -91.000 TYR 59 0.840 4.939 -7.648 1.279 -99.200 -91.000 TYR 66 0.840 -6.538 -5.047 9.574 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jspA12 ALA 1 HA -0.00 -0.01 0.19 -0.75 4.34 3.77 2jspA12 ALA 1 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 2jspA12 VAL 2 H 0.03 0.16 0.08 -0.55 8.24 7.96 2jspA12 VAL 2 HA 0.02 0.09 0.33 -0.75 4.13 3.82 2jspA12 VAL 2 HB 0.01 0.26 0.03 -0.04 2.12 2.38 2jspA12 VAL 2 HG13 0.02 -0.02 -0.04 -0.04 0.97 0.89 2jspA12 VAL 2 HG23 0.02 -0.02 0.09 -0.04 0.95 1.00 2jspA12 ASN 3 H 0.05 0.28 0.06 -0.55 8.53 8.37 2jspA12 ASN 3 HA 0.06 -0.06 0.09 -0.75 4.76 4.09 2jspA12 ASN 3 HB2 0.10 0.05 0.03 -0.04 2.88 3.02 2jspA12 ASN 3 HB3 0.09 0.14 0.02 -0.04 2.79 2.99 2jspA12 ASN 3 HD21 0.13 0.09 0.10 -0.04 7.03 7.31 2jspA12 ASN 3 HD22 0.11 -0.05 0.05 -0.04 7.74 7.82 2jspA12 VAL 4 H 0.03 0.42 -0.69 -0.55 8.24 7.46 2jspA12 VAL 4 HA 0.02 0.05 0.07 -0.75 4.13 3.51 2jspA12 VAL 4 HB 0.02 -0.02 -0.04 -0.04 2.12 2.04 2jspA12 VAL 4 HG13 0.02 0.06 -0.02 -0.04 0.97 0.99 2jspA12 VAL 4 HG23 0.01 0.00 -0.06 -0.04 0.95 0.86 2jspA12 GLU 5 H 0.03 0.08 -0.31 -0.55 8.60 7.86 2jspA12 GLU 5 HA 0.03 0.13 0.41 -0.75 4.29 4.10 2jspA12 GLU 5 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 2jspA12 GLU 5 HB3 0.02 0.15 0.10 -0.04 1.99 2.21 2jspA12 GLU 5 HG2 0.02 -0.04 -0.20 -0.04 2.34 2.07 2jspA12 GLU 5 HG3 0.02 -0.01 0.09 -0.04 2.34 2.39 2jspA12 LYS 6 H 0.05 0.29 -0.31 -0.55 8.42 7.89 2jspA12 LYS 6 HA 0.04 0.09 0.33 -0.75 4.32 4.03 2jspA12 LYS 6 HB2 0.04 0.03 -0.23 -0.04 1.87 1.68 2jspA12 LYS 6 HB3 0.06 -0.25 0.15 -0.04 1.79 1.71 2jspA12 LYS 6 HG2 0.04 -0.02 0.09 -0.04 1.46 1.53 2jspA12 LYS 6 HG3 0.03 0.16 0.22 -0.04 1.46 1.83 2jspA12 LYS 6 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 2jspA12 LYS 6 HD3 0.04 -0.08 0.03 -0.04 1.68 1.64 2jspA12 LYS 6 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2jspA12 LYS 6 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 2jspA12 GLN 7 H 0.09 0.05 -0.11 -0.55 8.47 7.95 2jspA12 GLN 7 HA 0.17 0.20 0.52 -0.75 4.36 4.50 2jspA12 GLN 7 HB2 0.28 -0.01 -0.10 -0.04 2.15 2.27 2jspA12 GLN 7 HB3 0.11 0.21 -0.22 -0.04 2.02 2.09 2jspA12 GLN 7 HG2 0.10 -0.15 -0.18 -0.04 2.40 2.13 2jspA12 GLN 7 HG3 0.20 -0.02 -0.15 -0.04 2.39 2.38 2jspA12 GLN 7 HE21 0.17 -0.04 -0.08 -0.04 6.97 6.97 2jspA12 GLN 7 HE22 -0.05 0.03 -0.05 -0.04 7.69 7.58 2jspA12 LYS 8 H 0.11 0.02 0.01 -0.55 8.42 8.01 2jspA12 LYS 8 HA 0.08 0.06 0.26 -0.75 4.32 3.96 2jspA12 LYS 8 HB2 0.08 -0.06 -0.10 -0.04 1.87 1.74 2jspA12 LYS 8 HB3 0.07 -0.00 -0.14 -0.04 1.79 1.67 2jspA12 LYS 8 HG2 0.03 0.08 -0.00 -0.04 1.46 1.52 2jspA12 LYS 8 HG3 0.03 0.04 -0.13 -0.04 1.46 1.35 2jspA12 LYS 8 HD2 0.04 -0.07 -0.23 -0.04 1.69 1.39 2jspA12 LYS 8 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.59 2jspA12 LYS 8 HE2 0.03 0.05 -0.04 -0.04 2.99 2.99 2jspA12 LYS 8 HE3 0.05 -0.04 0.01 -0.04 2.99 2.97 2jspA12 PRO 9 HA 0.16 0.01 0.65 -0.51 4.44 4.75 2jspA12 PRO 9 HB2 0.21 0.05 0.03 -0.04 2.28 2.52 2jspA12 PRO 9 HB3 0.44 0.06 0.06 -0.04 2.02 2.54 2jspA12 PRO 9 HG2 0.09 0.03 0.14 -0.04 2.03 2.25 2jspA12 PRO 9 HG3 0.12 0.07 0.06 -0.04 2.03 2.24 2jspA12 PRO 9 HD2 0.09 0.09 0.17 -0.04 3.68 3.99 2jspA12 PRO 9 HD3 0.16 0.04 0.07 -0.04 3.65 3.87 2jspA12 ALA 10 H -0.31 0.11 0.15 -0.55 8.40 7.81 2jspA12 ALA 10 HA -0.10 0.08 0.35 -0.75 4.34 3.91 2jspA12 ALA 10 HB3 -0.24 0.03 -0.02 -0.04 1.41 1.14 2jspA12 VAL 11 H -0.04 0.51 -0.57 -0.55 8.24 7.60 2jspA12 VAL 11 HA -0.00 -0.01 0.13 -0.75 4.13 3.49 2jspA12 VAL 11 HB -0.06 0.21 0.10 -0.04 2.12 2.33 2jspA12 VAL 11 HG13 -0.02 -0.09 0.09 -0.04 0.97 0.90 2jspA12 VAL 11 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.70 2jspA12 SER 12 H -0.02 0.06 0.07 -0.55 8.46 8.03 2jspA12 SER 12 HA 0.01 0.10 0.69 -0.75 4.49 4.53 2jspA12 SER 12 HB2 0.02 0.02 0.08 -0.04 3.95 4.03 2jspA12 SER 12 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.91 2jspA12 VAL 13 H -0.06 0.16 0.03 -0.55 8.24 7.83 2jspA12 VAL 13 HA -0.24 0.07 0.27 -0.75 4.13 3.47 2jspA12 VAL 13 HB -0.09 0.06 0.11 -0.04 2.12 2.16 2jspA12 VAL 13 HG13 -0.03 -0.06 0.05 -0.04 0.97 0.88 2jspA12 VAL 13 HG23 -0.20 0.03 -0.07 -0.04 0.95 0.67 2jspA12 ARG 14 H -0.08 0.02 -0.10 -0.55 8.46 7.75 2jspA12 ARG 14 HA -0.04 -0.01 0.36 -0.75 4.34 3.90 2jspA12 ARG 14 HB2 -0.04 -0.04 0.06 -0.04 1.90 1.84 2jspA12 ARG 14 HB3 -0.06 0.14 0.00 -0.04 1.80 1.85 2jspA12 ARG 14 HG2 -0.03 0.01 0.04 -0.04 1.67 1.65 2jspA12 ARG 14 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 2jspA12 ARG 14 HD2 -0.02 0.00 0.01 -0.04 3.22 3.17 2jspA12 ARG 14 HD3 -0.02 0.00 0.01 -0.04 3.22 3.18 2jspA12 LYS 15 H -0.08 0.16 0.05 -0.55 8.42 7.99 2jspA12 LYS 15 HA -0.04 0.09 0.74 -0.75 4.32 4.35 2jspA12 LYS 15 HB2 -0.05 -0.08 0.15 -0.04 1.87 1.85 2jspA12 LYS 15 HB3 -0.06 0.07 0.25 -0.04 1.79 2.01 2jspA12 LYS 15 HG2 -0.03 -0.04 0.07 -0.04 1.46 1.42 2jspA12 LYS 15 HG3 -0.01 0.06 0.08 -0.04 1.46 1.54 2jspA12 LYS 15 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 2jspA12 LYS 15 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.59 2jspA12 LYS 15 HE2 0.01 0.03 -0.06 -0.04 2.99 2.92 2jspA12 LYS 15 HE3 -0.01 -0.04 -0.47 -0.04 2.99 2.43 2jspA12 SER 16 H -0.28 0.34 -0.20 -0.55 8.46 7.77 2jspA12 SER 16 HA -0.21 0.06 0.54 -0.75 4.49 4.13 2jspA12 SER 16 HB2 -0.61 0.08 0.08 -0.04 3.95 3.45 2jspA12 SER 16 HB3 -1.24 -0.07 0.05 -0.04 3.93 2.63 2jspA12 VAL 17 H 0.05 0.09 -0.02 -0.55 8.24 7.81 2jspA12 VAL 17 HA 0.02 0.03 0.77 -0.75 4.13 4.19 2jspA12 VAL 17 HB 0.23 -0.01 0.16 -0.04 2.12 2.46 2jspA12 VAL 17 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 2jspA12 VAL 17 HG23 0.14 -0.00 0.02 -0.04 0.95 1.06 2jspA12 GLN 18 H -0.15 0.45 0.20 -0.55 8.47 8.44 2jspA12 GLN 18 HA -0.16 0.18 0.71 -0.75 4.36 4.33 2jspA12 GLN 18 HB2 -0.99 0.01 0.04 -0.04 2.15 1.16 2jspA12 GLN 18 HB3 -0.32 -0.07 0.12 -0.04 2.02 1.71 2jspA12 GLN 18 HG2 -0.12 0.22 -0.35 -0.04 2.40 2.11 2jspA12 GLN 18 HG3 -0.14 0.08 -0.24 -0.04 2.39 2.04 2jspA12 GLN 18 HE21 -0.06 0.05 -0.03 -0.04 6.97 6.89 2jspA12 GLN 18 HE22 -0.03 -0.04 -0.05 -0.04 7.69 7.53 2jspA12 ASP 19 H -0.45 0.18 0.08 -0.55 8.40 7.65 2jspA12 ASP 19 HA -0.08 0.06 0.41 -0.75 4.63 4.28 2jspA12 ASP 19 HB2 0.07 0.01 0.18 -0.04 2.71 2.93 2jspA12 ASP 19 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 2jspA12 ASP 20 H -0.05 0.37 0.34 -0.55 8.40 8.51 2jspA12 ASP 20 HA 0.03 -0.01 0.25 -0.75 4.63 4.15 2jspA12 ASP 20 HB2 0.06 0.09 -0.11 -0.04 2.71 2.71 2jspA12 ASP 20 HB3 0.07 -0.03 0.21 -0.04 2.70 2.91 2jspA12 HIS 21 H -0.14 0.18 -0.81 -0.55 8.41 7.08 2jspA12 HIS 21 HA 0.01 0.08 0.18 -0.75 4.63 4.14 2jspA12 HIS 21 HB2 -0.12 -0.05 -0.25 -0.04 3.26 2.79 2jspA12 HIS 21 HB3 -0.03 0.08 -0.34 -0.04 3.20 2.86 2jspA12 HIS 21 HD2 -0.11 0.04 -0.21 -0.04 6.97 6.64 2jspA12 HIS 21 HE1 -0.03 0.00 0.01 -0.04 7.75 7.69 2jspA12 ILE 22 H 0.09 0.65 0.13 -0.55 8.25 8.57 2jspA12 ILE 22 HA -0.01 0.31 0.86 -0.75 4.18 4.58 2jspA12 ILE 22 HB 0.11 -0.01 -0.03 -0.04 1.89 1.91 2jspA12 ILE 22 HG12 0.10 0.01 -0.20 -0.04 1.49 1.36 2jspA12 ILE 22 HG13 0.06 0.22 -0.15 -0.04 1.21 1.30 2jspA12 ILE 22 HG23 0.25 -0.00 -0.14 -0.04 0.93 1.00 2jspA12 ILE 22 HD13 0.24 -0.05 -0.11 -0.04 0.88 0.91 2jspA12 VAL 23 H -0.09 0.64 0.15 -0.55 8.24 8.39 2jspA12 VAL 23 HA -0.26 0.03 0.43 -0.75 4.13 3.57 2jspA12 VAL 23 HB -0.10 -0.02 -0.02 -0.04 2.12 1.94 2jspA12 VAL 23 HG13 -0.16 0.05 0.06 -0.04 0.97 0.88 2jspA12 VAL 23 HG23 -0.13 0.00 -0.13 -0.04 0.95 0.65 2jspA12 CYS 24 H -0.33 0.59 0.05 -0.55 8.50 8.26 2jspA12 CYS 24 HA 0.06 0.03 0.47 -0.75 4.58 4.38 2jspA12 CYS 24 HB2 -0.10 0.03 0.08 -0.04 2.97 2.93 2jspA12 CYS 24 HB3 -0.06 -0.20 0.18 -0.04 2.97 2.85 2jspA12 LEU 25 H -0.17 0.32 0.23 -0.55 8.37 8.20 2jspA12 LEU 25 HA -0.60 -0.07 0.65 -0.75 4.35 3.58 2jspA12 LEU 25 HB2 -0.55 0.01 0.15 -0.04 1.64 1.22 2jspA12 LEU 25 HB3 -2.30 0.01 0.09 -0.04 1.64 -0.60 2jspA12 LEU 25 HG -0.92 -0.01 0.04 -0.04 1.64 0.72 2jspA12 LEU 25 HD13 -1.27 -0.02 0.03 -0.04 0.93 -0.36 2jspA12 LEU 25 HD23 -0.35 0.02 0.00 -0.04 0.89 0.53 2jspA12 GLU 26 H -0.25 0.06 0.11 -0.55 8.60 7.97 2jspA12 GLU 26 HA 0.43 -0.03 0.12 -0.75 4.29 4.06 2jspA12 GLU 26 HB2 0.96 -0.09 -0.21 -0.04 2.09 2.71 2jspA12 GLU 26 HB3 0.38 0.09 -0.08 -0.04 1.99 2.35 2jspA12 GLU 26 HG2 0.33 0.06 0.19 -0.04 2.34 2.88 2jspA12 GLU 26 HG3 0.39 -0.08 0.05 -0.04 2.34 2.65 2jspA12 CYS 27 H 0.07 0.13 -0.32 -0.55 8.50 7.84 2jspA12 CYS 27 HA 0.22 0.13 0.77 -0.75 4.58 4.95 2jspA12 CYS 27 HB2 0.50 0.11 -0.24 -0.04 2.97 3.30 2jspA12 CYS 27 HB3 0.21 -0.11 0.06 -0.04 2.97 3.09 2jspA12 GLY 28 H -0.01 0.70 0.21 -0.55 8.43 8.79 2jspA12 GLY 28 HA2 -0.06 -0.02 0.32 -0.51 4.01 3.75 2jspA12 GLY 28 HA3 -0.01 0.12 0.79 -0.51 4.01 4.41 2jspA12 GLY 29 H -0.02 0.14 -0.27 -0.55 8.43 7.73 2jspA12 GLY 29 HA2 -0.13 0.05 0.50 -0.51 4.01 3.91 2jspA12 GLY 29 HA3 -0.12 0.04 0.25 -0.51 4.01 3.67 2jspA12 SER 30 H -0.26 0.16 0.19 -0.55 8.46 8.00 2jspA12 SER 30 HA -0.76 0.27 0.84 -0.75 4.49 4.08 2jspA12 SER 30 HB2 -0.26 -0.02 0.01 -0.04 3.95 3.64 2jspA12 SER 30 HB3 -0.07 -0.07 -0.22 -0.04 3.93 3.53 2jspA12 PHE 31 H -0.68 0.63 0.23 -0.55 8.34 7.97 2jspA12 PHE 31 HA -0.01 0.12 0.66 -0.75 4.62 4.64 2jspA12 PHE 31 HB2 -0.02 -0.14 0.03 -0.04 3.15 2.98 2jspA12 PHE 31 HB3 -0.05 0.16 -0.07 -0.04 3.06 3.05 2jspA12 PHE 31 HD2 -0.11 -0.10 -0.30 -0.04 7.28 6.74 2jspA12 PHE 31 HE2 -0.60 -0.01 -0.16 -0.04 7.38 6.57 2jspA12 PHE 31 HZ -0.23 0.00 -0.06 -0.04 7.32 7.00 2jspA12 LYS 32 H 0.18 0.21 0.19 -0.55 8.42 8.45 2jspA12 LYS 32 HA 0.14 0.14 0.47 -0.75 4.32 4.32 2jspA12 LYS 32 HB2 0.13 -0.04 0.18 -0.04 1.87 2.09 2jspA12 LYS 32 HB3 0.11 0.20 0.22 -0.04 1.79 2.28 2jspA12 LYS 32 HG2 0.12 -0.09 0.14 -0.04 1.46 1.59 2jspA12 LYS 32 HG3 0.10 -0.01 -0.03 -0.04 1.46 1.47 2jspA12 LYS 32 HD2 0.08 0.01 0.05 -0.04 1.69 1.79 2jspA12 LYS 32 HD3 0.08 0.05 0.09 -0.04 1.68 1.86 2jspA12 LYS 32 HE2 0.06 -0.01 0.02 -0.04 2.99 3.02 2jspA12 LYS 32 HE3 0.05 0.02 0.03 -0.04 2.99 3.05 2jspA12 SER 33 H 0.28 0.08 -0.59 -0.55 8.46 7.68 2jspA12 SER 33 HA -0.01 0.09 0.77 -0.75 4.49 4.58 2jspA12 SER 33 HB2 -0.11 -0.10 0.01 -0.04 3.95 3.71 2jspA12 SER 33 HB3 -0.05 0.12 -0.14 -0.04 3.93 3.82 2jspA12 LEU 34 H 0.10 0.26 -0.06 -0.55 8.37 8.12 2jspA12 LEU 34 HA -0.23 0.04 0.41 -0.75 4.35 3.81 2jspA12 LEU 34 HB2 0.35 0.06 -0.03 -0.04 1.64 1.98 2jspA12 LEU 34 HB3 0.13 0.01 0.15 -0.04 1.64 1.89 2jspA12 LEU 34 HG 0.10 -0.03 -0.05 -0.04 1.64 1.62 2jspA12 LEU 34 HD13 0.21 -0.01 0.01 -0.04 0.93 1.10 2jspA12 LEU 34 HD23 0.23 0.04 -0.06 -0.04 0.89 1.06 2jspA12 LYS 35 H -0.05 0.69 0.08 -0.55 8.42 8.58 2jspA12 LYS 35 HA -0.04 0.02 0.10 -0.75 4.32 3.64 2jspA12 LYS 35 HB2 -0.06 0.02 0.02 -0.04 1.87 1.80 2jspA12 LYS 35 HB3 -0.09 0.00 -0.10 -0.04 1.79 1.56 2jspA12 LYS 35 HG2 -0.04 0.06 0.08 -0.04 1.46 1.52 2jspA12 LYS 35 HG3 -0.02 -0.06 0.07 -0.04 1.46 1.41 2jspA12 LYS 35 HD2 -0.06 0.03 -0.06 -0.04 1.69 1.56 2jspA12 LYS 35 HD3 -0.03 -0.02 0.02 -0.04 1.68 1.61 2jspA12 LYS 35 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 2jspA12 LYS 35 HE3 -0.09 0.01 -0.05 -0.04 2.99 2.82 2jspA12 ARG 36 H -0.14 0.04 -0.39 -0.55 8.46 7.41 2jspA12 ARG 36 HA -0.10 0.10 0.62 -0.75 4.34 4.20 2jspA12 ARG 36 HB2 -0.17 0.05 0.14 -0.04 1.90 1.88 2jspA12 ARG 36 HB3 -0.13 0.04 0.08 -0.04 1.80 1.74 2jspA12 ARG 36 HG2 -0.08 0.04 0.02 -0.04 1.67 1.61 2jspA12 ARG 36 HG3 -0.10 -0.06 -0.01 -0.04 1.67 1.47 2jspA12 ARG 36 HD2 -0.05 -0.01 -0.00 -0.04 3.22 3.12 2jspA12 ARG 36 HD3 -0.07 0.00 0.02 -0.04 3.22 3.13 2jspA12 HIS 37 H -0.32 0.29 0.05 -0.55 8.41 7.90 2jspA12 HIS 37 HA -0.37 -0.01 0.14 -0.75 4.63 3.64 2jspA12 HIS 37 HB2 -0.74 -0.03 0.09 -0.04 3.26 2.54 2jspA12 HIS 37 HB3 -1.07 0.06 0.14 -0.04 3.20 2.29 2jspA12 HIS 37 HD2 0.21 0.04 -0.22 -0.04 6.97 6.95 2jspA12 HIS 37 HE1 0.16 0.01 -0.02 -0.04 7.75 7.86 2jspA12 LEU 38 H -0.11 0.79 -0.08 -0.55 8.37 8.42 2jspA12 LEU 38 HA 0.02 -0.03 0.45 -0.75 4.35 4.03 2jspA12 LEU 38 HB2 -0.13 -0.08 0.02 -0.04 1.64 1.41 2jspA12 LEU 38 HB3 -0.10 -0.08 -0.06 -0.04 1.64 1.36 2jspA12 LEU 38 HG -0.49 -0.09 -0.08 -0.04 1.64 0.94 2jspA12 LEU 38 HD13 -0.06 0.01 -0.27 -0.04 0.93 0.57 2jspA12 LEU 38 HD23 -0.94 -0.00 -0.04 -0.04 0.89 -0.13 2jspA12 THR 39 H -0.08 0.21 -0.11 -0.55 8.28 7.75 2jspA12 THR 39 HA -0.04 -0.06 -0.13 -0.75 4.39 3.41 2jspA12 THR 39 HB -0.05 0.03 0.06 -0.04 4.32 4.31 2jspA12 THR 39 HG23 -0.02 -0.04 -0.08 -0.04 1.22 1.03 2jspA12 THR 40 H -0.12 0.60 -0.37 -0.55 8.28 7.84 2jspA12 THR 40 HA -0.05 0.00 0.58 -0.75 4.39 4.17 2jspA12 THR 40 HB -0.29 -0.02 -0.10 -0.04 4.32 3.87 2jspA12 THR 40 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 2jspA12 HIS 41 H -0.21 0.78 0.18 -0.55 8.41 8.62 2jspA12 HIS 41 HA -0.22 0.06 0.69 -0.75 4.63 4.40 2jspA12 HIS 41 HB2 -0.79 0.10 0.23 -0.04 3.26 2.76 2jspA12 HIS 41 HB3 -0.59 -0.01 0.07 -0.04 3.20 2.63 2jspA12 HIS 41 HD2 -0.17 -0.00 0.01 -0.04 6.97 6.76 2jspA12 HIS 41 HE1 -0.08 -0.03 -0.04 -0.04 7.75 7.56 2jspA12 HIS 42 H -0.39 0.12 0.20 -0.55 8.41 7.80 2jspA12 HIS 42 HA 0.00 0.00 0.50 -0.75 4.63 4.38 2jspA12 HIS 42 HB2 -0.19 0.08 0.06 -0.04 3.26 3.17 2jspA12 HIS 42 HB3 0.00 -0.05 0.10 -0.04 3.20 3.21 2jspA12 HIS 42 HD2 -0.08 0.06 0.06 -0.04 6.97 6.96 2jspA12 HIS 42 HE1 0.22 0.22 -0.10 -0.04 7.75 8.04 2jspA12 SER 43 H -0.01 0.32 -0.53 -0.55 8.46 7.68 2jspA12 SER 43 HA -0.02 0.33 0.14 -0.75 4.49 4.18 2jspA12 SER 43 HB2 0.01 0.11 0.21 -0.04 3.95 4.24 2jspA12 SER 43 HB3 0.00 -0.25 0.18 -0.04 3.93 3.82 2jspA12 MET 44 H 0.01 0.08 0.06 -0.55 8.47 8.08 2jspA12 MET 44 HA 0.03 -0.06 0.33 -0.75 4.52 4.07 2jspA12 MET 44 HB2 0.07 0.20 -0.11 -0.04 2.15 2.26 2jspA12 MET 44 HB3 0.07 -0.17 0.10 -0.04 2.03 1.99 2jspA12 MET 44 HG2 0.07 -0.05 -0.07 -0.04 2.63 2.54 2jspA12 MET 44 HG3 0.04 -0.02 -0.06 -0.04 2.56 2.49 2jspA12 MET 44 HE3 0.19 -0.03 -0.14 -0.04 2.10 2.08 2jspA12 THR 45 H 0.04 0.07 0.14 -0.55 8.28 7.98 2jspA12 THR 45 HA 0.02 0.18 0.61 -0.75 4.39 4.44 2jspA12 THR 45 HB 0.03 -0.04 0.09 -0.04 4.32 4.36 2jspA12 THR 45 HG23 0.02 0.06 0.07 -0.04 1.22 1.32 2jspA12 PRO 46 HA 0.14 0.14 0.25 -0.51 4.44 4.46 2jspA12 PRO 46 HB2 0.06 0.10 0.04 -0.04 2.28 2.45 2jspA12 PRO 46 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 2jspA12 PRO 46 HG2 0.03 -0.05 0.15 -0.04 2.03 2.12 2jspA12 PRO 46 HG3 0.01 0.07 0.12 -0.04 2.03 2.18 2jspA12 PRO 46 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 2jspA12 PRO 46 HD3 0.01 0.25 0.22 -0.04 3.65 4.09 2jspA12 GLU 47 H 0.06 0.09 -0.12 -0.55 8.60 8.08 2jspA12 GLU 47 HA 0.06 0.13 0.37 -0.75 4.29 4.10 2jspA12 GLU 47 HB2 0.04 -0.04 0.08 -0.04 2.09 2.13 2jspA12 GLU 47 HB3 0.04 0.05 -0.04 -0.04 1.99 2.00 2jspA12 GLU 47 HG2 0.04 0.08 0.02 -0.04 2.34 2.44 2jspA12 GLU 47 HG3 0.03 0.01 -0.04 -0.04 2.34 2.29 2jspA12 GLU 48 H 0.07 0.05 -0.23 -0.55 8.60 7.95 2jspA12 GLU 48 HA 0.06 0.04 0.36 -0.75 4.29 4.00 2jspA12 GLU 48 HB2 0.07 -0.10 0.17 -0.04 2.09 2.18 2jspA12 GLU 48 HB3 0.10 0.09 0.06 -0.04 1.99 2.20 2jspA12 GLU 48 HG2 0.05 0.01 0.06 -0.04 2.34 2.41 2jspA12 GLU 48 HG3 0.05 0.03 0.07 -0.04 2.34 2.45 2jspA12 TYR 49 H 0.21 0.55 -0.24 -0.55 8.29 8.25 2jspA12 TYR 49 HA 0.09 0.01 0.17 -0.75 4.56 4.08 2jspA12 TYR 49 HB2 0.06 0.09 -0.08 -0.04 3.06 3.09 2jspA12 TYR 49 HB3 0.06 0.14 0.04 -0.04 2.98 3.19 2jspA12 TYR 49 HD2 0.09 -0.01 -0.05 -0.04 7.15 7.13 2jspA12 TYR 49 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.84 2jspA12 ARG 50 H 0.10 0.42 -0.22 -0.55 8.46 8.21 2jspA12 ARG 50 HA -0.06 -0.02 0.35 -0.75 4.34 3.85 2jspA12 ARG 50 HB2 0.04 -0.02 0.10 -0.04 1.90 1.98 2jspA12 ARG 50 HB3 0.06 0.11 0.09 -0.04 1.80 2.02 2jspA12 ARG 50 HG2 0.04 -0.11 0.07 -0.04 1.67 1.63 2jspA12 ARG 50 HG3 0.04 0.26 0.12 -0.04 1.67 2.05 2jspA12 ARG 50 HD2 0.02 -0.03 -0.49 -0.04 3.22 2.68 2jspA12 ARG 50 HD3 0.04 0.34 -0.06 -0.04 3.22 3.49 2jspA12 GLU 51 H 0.03 0.42 -0.28 -0.55 8.60 8.23 2jspA12 GLU 51 HA 0.01 -0.02 0.21 -0.75 4.29 3.73 2jspA12 GLU 51 HB2 0.02 -0.01 0.12 -0.04 2.09 2.19 2jspA12 GLU 51 HB3 0.02 0.13 0.15 -0.04 1.99 2.25 2jspA12 GLU 51 HG2 -0.00 0.01 -0.00 -0.04 2.34 2.30 2jspA12 GLU 51 HG3 0.01 -0.04 0.03 -0.04 2.34 2.29 2jspA12 LYS 52 H 0.01 0.33 -0.23 -0.55 8.42 7.97 2jspA12 LYS 52 HA -0.08 -0.01 0.28 -0.75 4.32 3.76 2jspA12 LYS 52 HB2 0.07 -0.04 0.08 -0.04 1.87 1.94 2jspA12 LYS 52 HB3 0.01 0.30 0.20 -0.04 1.79 2.25 2jspA12 LYS 52 HG2 0.19 0.01 -0.02 -0.04 1.46 1.60 2jspA12 LYS 52 HG3 -0.33 -0.02 -0.15 -0.04 1.46 0.92 2jspA12 LYS 52 HD2 -0.17 -0.01 0.08 -0.04 1.69 1.55 2jspA12 LYS 52 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.60 2jspA12 LYS 52 HE2 -0.17 0.01 -0.03 -0.04 2.99 2.76 2jspA12 LYS 52 HE3 -0.79 -0.01 -0.13 -0.04 2.99 2.01 2jspA12 TRP 53 H 0.04 0.34 -0.08 -0.55 7.97 7.73 2jspA12 TRP 53 HA -0.08 0.11 0.60 -0.75 4.62 4.49 2jspA12 TRP 53 HB2 -0.26 0.04 0.11 -0.04 3.23 3.08 2jspA12 TRP 53 HB3 -0.13 -0.06 0.18 -0.04 3.23 3.18 2jspA12 TRP 53 HD1 -0.56 0.11 -0.03 -0.04 7.22 6.70 2jspA12 TRP 53 HE1 0.08 0.07 -0.17 -0.04 10.20 10.14 2jspA12 TRP 53 HE3 -0.06 0.02 0.06 -0.04 7.59 7.57 2jspA12 TRP 53 HZ2 0.04 0.04 -0.04 -0.04 7.44 7.45 2jspA12 TRP 53 HZ3 -0.02 0.01 -0.01 -0.04 7.13 7.07 2jspA12 TRP 53 HH2 0.01 -0.06 -0.03 -0.04 7.19 7.07 2jspA12 ASP 54 H -0.00 0.44 -0.53 -0.55 8.40 7.76 2jspA12 ASP 54 HA 0.01 0.01 0.19 -0.75 4.63 4.09 2jspA12 ASP 54 HB2 0.02 0.05 0.16 -0.04 2.71 2.90 2jspA12 ASP 54 HB3 0.01 -0.10 0.17 -0.04 2.70 2.73 2jspA12 LEU 55 H 0.04 0.53 -0.21 -0.55 8.37 8.19 2jspA12 LEU 55 HA 0.03 0.02 0.14 -0.75 4.35 3.78 2jspA12 LEU 55 HB2 0.02 -0.06 0.16 -0.04 1.64 1.72 2jspA12 LEU 55 HB3 0.05 -0.04 0.01 -0.04 1.64 1.62 2jspA12 LEU 55 HG 0.02 0.05 -0.01 -0.04 1.64 1.65 2jspA12 LEU 55 HD13 -0.14 0.02 0.00 -0.04 0.93 0.77 2jspA12 LEU 55 HD23 -0.13 -0.00 -0.00 -0.04 0.89 0.71 2jspA12 PRO 56 HA 0.03 0.02 0.38 -0.51 4.44 4.37 2jspA12 PRO 56 HB2 0.04 0.01 0.10 -0.04 2.28 2.39 2jspA12 PRO 56 HB3 0.03 0.06 0.18 -0.04 2.02 2.24 2jspA12 PRO 56 HG2 0.04 -0.00 0.09 -0.04 2.03 2.11 2jspA12 PRO 56 HG3 0.02 0.02 0.10 -0.04 2.03 2.13 2jspA12 PRO 56 HD2 0.01 -0.01 0.19 -0.04 3.68 3.83 2jspA12 PRO 56 HD3 0.02 0.33 0.20 -0.04 3.65 4.16 2jspA12 VAL 57 H 0.04 0.13 0.17 -0.55 8.24 8.03 2jspA12 VAL 57 HA 0.03 0.01 0.27 -0.75 4.13 3.69 2jspA12 VAL 57 HB 0.04 -0.04 -0.05 -0.04 2.12 2.03 2jspA12 VAL 57 HG13 0.07 0.04 -0.19 -0.04 0.97 0.84 2jspA12 VAL 57 HG23 0.01 -0.00 0.06 -0.04 0.95 0.98 2jspA12 ASP 58 H 0.05 0.21 -0.40 -0.55 8.40 7.72 2jspA12 ASP 58 HA 0.06 0.07 0.26 -0.75 4.63 4.27 2jspA12 ASP 58 HB2 0.04 -0.05 0.13 -0.04 2.71 2.78 2jspA12 ASP 58 HB3 0.04 -0.01 0.04 -0.04 2.70 2.72 2jspA12 TYR 59 H 0.17 0.25 -0.21 -0.55 8.29 7.95 2jspA12 TYR 59 HA 0.00 0.04 0.26 -0.75 4.56 4.11 2jspA12 TYR 59 HB2 -0.01 0.07 0.03 -0.04 3.06 3.11 2jspA12 TYR 59 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.85 2jspA12 TYR 59 HD2 -0.00 0.05 -0.14 -0.04 7.15 7.01 2jspA12 TYR 59 HE2 -0.01 0.00 -0.04 -0.04 6.85 6.76 2jspA12 PRO 60 HA -0.03 -0.00 0.38 -0.51 4.44 4.28 2jspA12 PRO 60 HB2 -0.09 -0.07 -0.00 -0.04 2.28 2.08 2jspA12 PRO 60 HB3 -0.10 0.01 0.12 -0.04 2.02 2.01 2jspA12 PRO 60 HG2 -0.42 0.06 0.06 -0.04 2.03 1.69 2jspA12 PRO 60 HG3 -0.29 0.05 0.06 -0.04 2.03 1.81 2jspA12 PRO 60 HD2 -1.36 0.05 0.17 -0.04 3.68 2.50 2jspA12 PRO 60 HD3 -0.31 0.16 0.17 -0.04 3.65 3.63 2jspA12 MET 61 H 0.02 0.11 0.16 -0.55 8.47 8.22 2jspA12 MET 61 HA 0.12 0.21 0.56 -0.75 4.52 4.65 2jspA12 MET 61 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 2jspA12 MET 61 HB3 0.04 -0.17 0.15 -0.04 2.03 2.01 2jspA12 MET 61 HG2 0.15 -0.01 -0.02 -0.04 2.63 2.71 2jspA12 MET 61 HG3 0.19 0.06 -0.04 -0.04 2.56 2.73 2jspA12 MET 61 HE3 0.22 -0.03 -0.11 -0.04 2.10 2.14 2jspA12 VAL 62 H -0.00 0.27 -0.47 -0.55 8.24 7.48 2jspA12 VAL 62 HA -0.06 0.05 0.90 -0.75 4.13 4.26 2jspA12 VAL 62 HB -0.08 0.09 -0.04 -0.04 2.12 2.05 2jspA12 VAL 62 HG13 -0.52 -0.00 0.08 -0.04 0.97 0.49 2jspA12 VAL 62 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.65 2jspA12 ALA 63 H 0.01 0.23 0.23 -0.55 8.40 8.32 2jspA12 ALA 63 HA 0.09 0.05 0.39 -0.75 4.34 4.12 2jspA12 ALA 63 HB3 0.20 0.04 0.10 -0.04 1.41 1.70 2jspA12 PRO 64 HA 0.02 0.10 0.23 -0.51 4.44 4.27 2jspA12 PRO 64 HB2 0.01 0.08 -0.03 -0.04 2.28 2.30 2jspA12 PRO 64 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2jspA12 PRO 64 HG2 0.03 -0.01 0.05 -0.04 2.03 2.06 2jspA12 PRO 64 HG3 0.01 0.07 0.11 -0.04 2.03 2.17 2jspA12 PRO 64 HD2 0.07 0.08 0.08 -0.04 3.68 3.86 2jspA12 PRO 64 HD3 0.04 0.14 0.08 -0.04 3.65 3.87 2jspA12 ALA 65 H 0.04 0.07 -0.21 -0.55 8.40 7.76 2jspA12 ALA 65 HA 0.03 0.24 0.69 -0.75 4.34 4.53 2jspA12 ALA 65 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2jspA12 TYR 66 H 0.15 0.56 -0.19 -0.55 8.29 8.26 2jspA12 TYR 66 HA 0.00 0.03 0.41 -0.75 4.56 4.25 2jspA12 TYR 66 HB2 0.01 0.00 0.05 -0.04 3.06 3.08 2jspA12 TYR 66 HB3 -0.00 -0.08 -0.03 -0.04 2.98 2.83 2jspA12 TYR 66 HD2 0.01 0.02 -0.11 -0.04 7.15 7.03 2jspA12 TYR 66 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 2jspA12 ALA 67 H 0.23 0.08 -0.32 -0.55 8.40 7.84 2jspA12 ALA 67 HA 0.01 0.08 0.08 -0.75 4.34 3.76 2jspA12 ALA 67 HB3 -0.01 0.05 0.23 -0.04 1.41 1.64 2jspA12 GLU 68 H 0.04 0.39 0.08 -0.55 8.60 8.56 2jspA12 GLU 68 HA 0.02 0.03 0.17 -0.75 4.29 3.75 2jspA12 GLU 68 HB2 0.05 0.07 -0.02 -0.04 2.09 2.16 2jspA12 GLU 68 HB3 0.01 0.04 0.06 -0.04 1.99 2.05 2jspA12 GLU 68 HG2 0.01 0.06 0.13 -0.04 2.34 2.50 2jspA12 GLU 68 HG3 0.01 -0.24 0.19 -0.04 2.34 2.26 2jspA12 ALA 69 H -0.01 0.04 0.09 -0.55 8.40 7.98 2jspA12 ALA 69 HA -0.02 -0.05 0.29 -0.75 4.34 3.81 2jspA12 ALA 69 HB3 -0.05 0.07 0.04 -0.04 1.41 1.43 2jspA12 ARG 70 H -0.01 -0.05 -0.17 -0.55 8.46 7.68 2jspA12 ARG 70 HA -0.01 0.24 0.75 -0.75 4.34 4.57 2jspA12 ARG 70 HB2 -0.00 0.09 -0.32 -0.04 1.90 1.62 2jspA12 ARG 70 HB3 -0.00 -0.11 -0.09 -0.04 1.80 1.56 2jspA12 ARG 70 HG2 -0.00 0.00 -0.07 -0.04 1.67 1.55 2jspA12 ARG 70 HG3 -0.00 -0.01 -0.18 -0.04 1.67 1.43 2jspA12 ARG 70 HD2 -0.00 0.11 0.07 -0.04 3.22 3.35 2jspA12 ARG 70 HD3 -0.00 0.01 -0.04 -0.04 3.22 3.14 2jspA12 SER 71 H -0.00 0.04 -0.34 -0.55 8.46 7.61 2jspA12 SER 71 HA -0.00 0.14 0.48 -0.75 4.49 4.35 2jspA12 SER 71 HB2 -0.00 0.17 -0.06 -0.04 3.95 4.03 2jspA12 SER 71 HB3 -0.00 -0.09 0.01 -0.04 3.93 3.81 2jspA12 ARG 72 H -0.00 0.19 0.01 -0.55 8.46 8.10 2jspA12 ARG 72 HA -0.00 0.19 0.68 -0.75 4.34 4.46 2jspA12 ARG 72 HB2 -0.00 -0.03 0.19 -0.04 1.90 2.02 2jspA12 ARG 72 HB3 0.00 0.08 0.15 -0.04 1.80 1.99 2jspA12 ARG 72 HG2 -0.00 0.07 -0.00 -0.04 1.67 1.70 2jspA12 ARG 72 HG3 -0.00 -0.07 -0.11 -0.04 1.67 1.46 2jspA12 ARG 72 HD2 -0.00 -0.02 0.02 -0.04 3.22 3.18 2jspA12 ARG 72 HD3 0.00 0.03 0.02 -0.04 3.22 3.23 2jspA12 LEU 73 H -0.00 0.30 0.10 -0.55 8.37 8.22 2jspA12 LEU 73 HA 0.00 0.21 0.46 -0.75 4.35 4.27 2jspA12 LEU 73 HB2 -0.00 -0.02 0.18 -0.04 1.64 1.75 2jspA12 LEU 73 HB3 -0.01 -0.17 0.09 -0.04 1.64 1.51 2jspA12 LEU 73 HG -0.01 0.03 -0.27 -0.04 1.64 1.36 2jspA12 LEU 73 HD13 -0.02 0.03 -0.01 -0.04 0.93 0.89 2jspA12 LEU 73 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.78 2jspA12 ALA 74 H 0.00 0.14 -0.03 -0.55 8.40 7.96 2jspA12 ALA 74 HA 0.00 0.20 0.91 -0.75 4.34 4.70 2jspA12 ALA 74 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2jspA12 LYS 75 H -0.00 0.15 -0.06 -0.55 8.42 7.95 2jspA12 LYS 75 HA -0.00 0.11 0.69 -0.75 4.32 4.36 2jspA12 LYS 75 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 2jspA12 LYS 75 HB3 0.00 -0.00 -0.00 -0.04 1.79 1.74 2jspA12 LYS 75 HG2 -0.01 -0.10 -0.04 -0.04 1.46 1.28 2jspA12 LYS 75 HG3 -0.00 0.03 0.02 -0.04 1.46 1.46 2jspA12 LYS 75 HD2 -0.01 0.04 0.12 -0.04 1.69 1.80 2jspA12 LYS 75 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.64 2jspA12 LYS 75 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2jspA12 LYS 75 HE3 0.00 -0.06 0.01 -0.04 2.99 2.90 2jspA12 GLU 76 H 0.01 0.08 0.04 -0.55 8.60 8.17 2jspA12 GLU 76 HA 0.01 -0.02 0.25 -0.75 4.29 3.77 2jspA12 GLU 76 HB2 0.01 -0.00 -0.03 -0.04 2.09 2.02 2jspA12 GLU 76 HB3 0.01 0.16 0.21 -0.04 1.99 2.32 2jspA12 GLU 76 HG2 0.01 -0.23 0.16 -0.04 2.34 2.24 2jspA12 GLU 76 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2jspA12 MET 77 H 0.01 0.08 0.09 -0.55 8.47 8.10 2jspA12 MET 77 HA 0.01 -0.03 0.64 -0.75 4.52 4.38 2jspA12 MET 77 HB2 0.01 0.11 0.12 -0.04 2.15 2.35 2jspA12 MET 77 HB3 0.02 -0.08 0.15 -0.04 2.03 2.08 2jspA12 MET 77 HG2 0.01 -0.00 -0.09 -0.04 2.63 2.50 2jspA12 MET 77 HG3 0.01 0.14 -0.01 -0.04 2.56 2.65 2jspA12 MET 77 HE3 0.02 0.00 0.03 -0.04 2.10 2.11 2jspA12 GLY 78 H 0.01 0.09 0.17 -0.55 8.43 8.15 2jspA12 GLY 78 HA2 0.00 0.15 0.58 -0.51 4.01 4.23 2jspA12 GLY 78 HA3 0.00 0.01 0.27 -0.51 4.01 3.78 2jspA12 LEU 79 H 0.00 0.06 0.00 -0.55 8.37 7.90 2jspA12 LEU 79 HA 0.00 0.13 0.67 -0.75 4.35 4.40 2jspA12 LEU 79 HB2 0.00 -0.04 -0.04 -0.04 1.64 1.53 2jspA12 LEU 79 HB3 0.00 0.01 -0.11 -0.04 1.64 1.51 2jspA12 LEU 79 HG 0.00 -0.02 -0.37 -0.04 1.64 1.21 2jspA12 LEU 79 HD13 -0.00 0.00 -0.08 -0.04 0.93 0.81 2jspA12 LEU 79 HD23 0.00 0.03 0.04 -0.04 0.89 0.92 2jspA12 GLY 80 H 0.00 0.15 0.06 -0.55 8.43 8.09 2jspA12 GLY 80 HA2 0.01 0.07 0.47 -0.51 4.01 4.05 2jspA12 GLY 80 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 2jspA12 GLN 81 H 0.00 0.18 0.14 -0.55 8.47 8.25 2jspA12 GLN 81 HA 0.01 0.13 0.61 -0.75 4.36 4.35 2jspA12 GLN 81 HB2 0.01 -0.03 -0.01 -0.04 2.15 2.07 2jspA12 GLN 81 HB3 0.01 0.04 -0.01 -0.04 2.02 2.02 2jspA12 GLN 81 HG2 0.01 0.02 0.06 -0.04 2.40 2.44 2jspA12 GLN 81 HG3 0.01 0.12 -0.37 -0.04 2.39 2.10 2jspA12 GLN 81 HE21 0.01 -0.04 -0.13 -0.04 6.97 6.77 2jspA12 GLN 81 HE22 0.01 0.01 -0.04 -0.04 7.69 7.62 2jspA12 ARG 82 H 0.00 0.27 0.14 -0.55 8.46 8.32 2jspA12 ARG 82 HA 0.00 0.10 0.59 -0.75 4.34 4.28 2jspA12 ARG 82 HB2 -0.00 0.00 -0.24 -0.04 1.90 1.62 2jspA12 ARG 82 HB3 -0.00 0.04 -0.07 -0.04 1.80 1.73 2jspA12 ARG 82 HG2 -0.00 0.03 -0.08 -0.04 1.67 1.58 2jspA12 ARG 82 HG3 -0.00 -0.05 -0.11 -0.04 1.67 1.47 2jspA12 ARG 82 HD2 -0.00 0.00 0.12 -0.04 3.22 3.29 2jspA12 ARG 82 HD3 -0.00 0.02 0.01 -0.04 3.22 3.20 2jspA12 ARG 83 H -0.00 0.21 -0.07 -0.55 8.46 8.04 2jspA12 ARG 83 HA -0.00 0.11 0.51 -0.75 4.34 4.20 2jspA12 ARG 83 HB2 0.00 -0.06 -0.25 -0.04 1.90 1.56 2jspA12 ARG 83 HB3 0.00 -0.02 0.09 -0.04 1.80 1.83 2jspA12 ARG 83 HG2 0.00 0.14 0.14 -0.04 1.67 1.91 2jspA12 ARG 83 HG3 0.00 -0.02 0.00 -0.04 1.67 1.62 2jspA12 ARG 83 HD2 -0.00 -0.08 -0.01 -0.04 3.22 3.08 2jspA12 ARG 83 HD3 -0.00 0.03 0.02 -0.04 3.22 3.23 2jspA12 LYS 84 H -0.00 0.26 -0.10 -0.55 8.42 8.02 2jspA12 LYS 84 HA -0.00 0.17 0.61 -0.75 4.32 4.34 2jspA12 LYS 84 HB2 -0.00 0.01 -0.04 -0.04 1.87 1.79 2jspA12 LYS 84 HB3 -0.00 0.06 0.11 -0.04 1.79 1.92 2jspA12 LYS 84 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 2jspA12 LYS 84 HG3 -0.00 0.03 0.04 -0.04 1.46 1.48 2jspA12 LYS 84 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 2jspA12 LYS 84 HD3 -0.00 -0.08 0.04 -0.04 1.68 1.59 2jspA12 LYS 84 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 2jspA12 LYS 84 HE3 -0.00 0.03 0.00 -0.04 2.99 2.98 2jspA12 ALA 85 H -0.00 0.18 -0.22 -0.55 8.40 7.81 2jspA12 ALA 85 HA -0.00 0.06 0.35 -0.75 4.34 4.00 2jspA12 ALA 85 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2jspA12 ASN 86 H -0.01 0.27 0.44 -0.55 8.53 8.69 2jspA12 ASN 86 HA -0.01 0.12 0.59 -0.75 4.76 4.70 2jspA12 ASN 86 HB2 -0.01 -0.06 -0.39 -0.04 2.88 2.38 2jspA12 ASN 86 HB3 -0.01 -0.02 -0.14 -0.04 2.79 2.58 2jspA12 ASN 86 HD21 -0.01 0.01 -0.06 -0.04 7.03 6.93 2jspA12 ASN 86 HD22 -0.02 0.03 0.02 -0.04 7.74 7.74 2jspA12 ARG 87 H -0.01 0.02 0.12 -0.55 8.46 8.05 2jspA12 ARG 87 HA -0.01 0.17 0.49 -0.75 4.34 4.25 2jspA12 ARG 87 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 2jspA12 ARG 87 HB3 -0.00 -0.01 0.12 -0.04 1.80 1.86 2jspA12 ARG 87 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 2jspA12 ARG 87 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 2jspA12 ARG 87 HD2 -0.01 0.05 0.07 -0.04 3.22 3.29 2jspA12 ARG 87 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20