============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 5 0.840 7.172 0.662 -8.027 -99.200 -91.000 TYR 8 0.840 15.129 3.005 -2.430 -99.200 -91.000 TYR 10 0.840 16.271 -7.983 -6.494 -99.200 -91.000 HIS 17 0.900 8.897 -13.192 4.570 -99.200 -91.000 PHE 33 1.000 -1.587 -3.386 -4.487 -99.200 -91.000 PHE 38 1.000 1.510 6.820 -8.487 -99.200 -91.000 TYR 51 0.840 -14.883 17.067 -10.159 -99.200 -91.000 HIS 77 0.900 -3.619 -2.865 10.227 -99.200 -91.000 TYR 89 0.840 9.202 13.053 5.809 -99.200 -91.000 PHE 106 1.000 8.007 0.752 -2.303 -99.200 -91.000 TYR 114 0.840 7.127 6.908 -10.521 -99.200 -91.000 HIS 118 0.900 -1.297 9.786 -12.345 -99.200 -91.000 TYR 132 0.840 -1.352 9.139 4.477 -99.200 -91.000 TYR 139 0.840 -1.176 -1.651 5.403 -99.200 -91.000 HIS 164 0.900 2.559 -19.871 -2.445 -99.200 -91.000 HIS 191 0.900 -11.295 -24.294 -15.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jssA4 ARG 1 HA -0.01 -0.12 0.23 -0.75 4.34 3.69 2jssA4 ARG 1 HB2 -0.00 -0.02 0.04 -0.04 1.90 1.88 2jssA4 ARG 1 HB3 -0.00 -0.05 -0.07 -0.04 1.80 1.64 2jssA4 ARG 1 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 2jssA4 ARG 1 HG3 -0.00 -0.01 0.04 -0.04 1.67 1.65 2jssA4 ARG 1 HD2 -0.00 -0.00 0.02 -0.04 3.22 3.19 2jssA4 ARG 1 HD3 -0.01 0.01 0.04 -0.04 3.22 3.23 2jssA4 LYS 2 H -0.01 0.01 0.08 -0.55 8.42 7.95 2jssA4 LYS 2 HA -0.00 -0.03 0.34 -0.75 4.32 3.88 2jssA4 LYS 2 HB2 0.00 -0.02 -0.20 -0.04 1.87 1.61 2jssA4 LYS 2 HB3 0.01 0.11 -0.02 -0.04 1.79 1.84 2jssA4 LYS 2 HG2 0.01 -0.01 0.03 -0.04 1.46 1.46 2jssA4 LYS 2 HG3 0.01 -0.14 0.15 -0.04 1.46 1.44 2jssA4 LYS 2 HD2 0.01 0.04 0.06 -0.04 1.69 1.75 2jssA4 LYS 2 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2jssA4 LYS 2 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2jssA4 LYS 2 HE3 0.01 0.03 0.00 -0.04 2.99 3.00 2jssA4 GLU 3 H 0.01 -0.03 0.11 -0.55 8.60 8.15 2jssA4 GLU 3 HA 0.02 -0.12 0.38 -0.75 4.29 3.82 2jssA4 GLU 3 HB2 0.02 -0.11 0.08 -0.04 2.09 2.04 2jssA4 GLU 3 HB3 0.01 0.14 -0.33 -0.04 1.99 1.76 2jssA4 GLU 3 HG2 -0.02 0.35 -0.04 -0.04 2.34 2.59 2jssA4 GLU 3 HG3 -0.01 -0.21 -0.14 -0.04 2.34 1.94 2jssA4 THR 4 H -0.02 -0.12 0.06 -0.55 8.28 7.64 2jssA4 THR 4 HA -0.16 0.26 0.51 -0.75 4.39 4.25 2jssA4 THR 4 HB -0.24 0.24 -0.00 -0.04 4.32 4.27 2jssA4 THR 4 HG23 0.05 -0.03 -0.19 -0.04 1.22 1.00 2jssA4 TYR 5 H -0.16 0.24 0.12 -0.55 8.29 7.93 2jssA4 TYR 5 HA -0.11 0.14 0.58 -0.75 4.56 4.42 2jssA4 TYR 5 HB2 -0.07 0.05 -0.01 -0.04 3.06 2.98 2jssA4 TYR 5 HB3 -0.43 0.00 0.10 -0.04 2.98 2.62 2jssA4 TYR 5 HD2 -0.19 -0.03 0.03 -0.04 7.15 6.92 2jssA4 TYR 5 HE2 0.03 0.07 -0.04 -0.04 6.85 6.87 2jssA4 SER 6 H 0.05 -0.12 -0.44 -0.55 8.46 7.40 2jssA4 SER 6 HA 0.07 0.08 0.31 -0.75 4.49 4.20 2jssA4 SER 6 HB2 0.13 0.11 0.01 -0.04 3.95 4.16 2jssA4 SER 6 HB3 0.06 -0.11 0.10 -0.04 3.93 3.94 2jssA4 SER 7 H 0.04 0.11 -0.34 -0.55 8.46 7.73 2jssA4 SER 7 HA 0.10 0.16 0.53 -0.75 4.49 4.53 2jssA4 SER 7 HB2 -0.16 0.06 0.04 -0.04 3.95 3.84 2jssA4 SER 7 HB3 -0.04 0.07 0.08 -0.04 3.93 4.00 2jssA4 TYR 8 H -0.00 0.10 0.11 -0.55 8.29 7.94 2jssA4 TYR 8 HA 0.01 0.08 0.35 -0.75 4.56 4.25 2jssA4 TYR 8 HB2 -0.20 -0.06 0.17 -0.04 3.06 2.92 2jssA4 TYR 8 HB3 -0.18 0.16 0.06 -0.04 2.98 2.97 2jssA4 TYR 8 HD2 -0.04 0.07 -0.02 -0.04 7.15 7.12 2jssA4 TYR 8 HE2 -0.02 0.04 -0.02 -0.04 6.85 6.82 2jssA4 ILE 9 H 0.08 0.63 -0.56 -0.55 8.25 7.85 2jssA4 ILE 9 HA 0.19 0.09 0.64 -0.75 4.18 4.35 2jssA4 ILE 9 HB 0.07 -0.09 -0.05 -0.04 1.89 1.78 2jssA4 ILE 9 HG12 0.06 0.03 -0.13 -0.04 1.49 1.41 2jssA4 ILE 9 HG13 0.22 0.00 -0.03 -0.04 1.21 1.36 2jssA4 ILE 9 HG23 0.02 0.03 -0.27 -0.04 0.93 0.67 2jssA4 ILE 9 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.79 2jssA4 TYR 10 H 0.15 0.46 -0.05 -0.55 8.29 8.31 2jssA4 TYR 10 HA 0.04 0.00 0.39 -0.75 4.56 4.24 2jssA4 TYR 10 HB2 -0.01 0.18 0.46 -0.04 3.06 3.65 2jssA4 TYR 10 HB3 -0.01 -0.06 0.03 -0.04 2.98 2.89 2jssA4 TYR 10 HD2 0.01 0.02 0.08 -0.04 7.15 7.22 2jssA4 TYR 10 HE2 0.01 -0.02 0.02 -0.04 6.85 6.81 2jssA4 LYS 11 H 0.14 0.25 -1.00 -0.55 8.42 7.26 2jssA4 LYS 11 HA 0.10 0.11 0.67 -0.75 4.32 4.44 2jssA4 LYS 11 HB2 0.13 0.17 0.17 -0.04 1.87 2.29 2jssA4 LYS 11 HB3 0.12 -0.00 0.05 -0.04 1.79 1.91 2jssA4 LYS 11 HG2 -0.02 -0.04 -0.02 -0.04 1.46 1.35 2jssA4 LYS 11 HG3 0.03 0.01 0.01 -0.04 1.46 1.48 2jssA4 LYS 11 HD2 0.06 0.02 -0.37 -0.04 1.69 1.36 2jssA4 LYS 11 HD3 0.01 0.12 -0.20 -0.04 1.68 1.57 2jssA4 LYS 11 HE2 -0.05 0.03 -0.06 -0.04 2.99 2.86 2jssA4 LYS 11 HE3 -0.08 -0.01 -0.09 -0.04 2.99 2.77 2jssA4 VAL 12 H 0.15 0.28 0.06 -0.55 8.24 8.17 2jssA4 VAL 12 HA 0.09 0.06 0.62 -0.75 4.13 4.14 2jssA4 VAL 12 HB 0.19 -0.01 0.20 -0.04 2.12 2.46 2jssA4 VAL 12 HG13 0.06 -0.02 0.05 -0.04 0.97 1.02 2jssA4 VAL 12 HG23 0.27 0.05 0.09 -0.04 0.95 1.32 2jssA4 LEU 13 H 0.08 0.32 -0.50 -0.55 8.37 7.72 2jssA4 LEU 13 HA 0.03 0.02 0.56 -0.75 4.35 4.20 2jssA4 LEU 13 HB2 -0.06 0.03 -0.05 -0.04 1.64 1.52 2jssA4 LEU 13 HB3 0.01 0.13 0.06 -0.04 1.64 1.80 2jssA4 LEU 13 HG -0.02 0.06 0.07 -0.04 1.64 1.71 2jssA4 LEU 13 HD13 -0.05 -0.06 -0.12 -0.04 0.93 0.65 2jssA4 LEU 13 HD23 -0.31 -0.06 -0.08 -0.04 0.89 0.40 2jssA4 LYS 14 H 0.09 0.22 -0.15 -0.55 8.42 8.03 2jssA4 LYS 14 HA 0.07 0.28 0.67 -0.75 4.32 4.59 2jssA4 LYS 14 HB2 0.09 0.07 0.21 -0.04 1.87 2.21 2jssA4 LYS 14 HB3 0.06 -0.04 -0.03 -0.04 1.79 1.74 2jssA4 LYS 14 HG2 0.07 -0.07 0.05 -0.04 1.46 1.48 2jssA4 LYS 14 HG3 0.07 0.03 0.10 -0.04 1.46 1.63 2jssA4 LYS 14 HD2 0.15 -0.07 -0.17 -0.04 1.69 1.55 2jssA4 LYS 14 HD3 0.26 0.02 0.07 -0.04 1.68 1.99 2jssA4 LYS 14 HE2 0.11 0.04 -0.06 -0.04 2.99 3.04 2jssA4 LYS 14 HE3 0.25 -0.03 -0.05 -0.04 2.99 3.12 2jssA4 GLN 15 H 0.05 0.29 -0.21 -0.55 8.47 8.05 2jssA4 GLN 15 HA 0.01 0.06 0.40 -0.75 4.36 4.07 2jssA4 GLN 15 HB2 0.04 -0.03 0.24 -0.04 2.15 2.35 2jssA4 GLN 15 HB3 0.01 -0.04 -0.02 -0.04 2.02 1.93 2jssA4 GLN 15 HG2 0.06 -0.01 0.05 -0.04 2.40 2.46 2jssA4 GLN 15 HG3 0.03 -0.06 0.01 -0.04 2.39 2.32 2jssA4 GLN 15 HE21 0.02 0.01 -0.10 -0.04 6.97 6.86 2jssA4 GLN 15 HE22 0.03 -0.02 -0.19 -0.04 7.69 7.47 2jssA4 THR 16 H -0.01 0.24 -0.20 -0.55 8.28 7.76 2jssA4 THR 16 HA -0.20 -0.03 0.31 -0.75 4.39 3.72 2jssA4 THR 16 HB -0.04 0.01 0.19 -0.04 4.32 4.45 2jssA4 THR 16 HG23 0.06 -0.07 -0.07 -0.04 1.22 1.09 2jssA4 HIS 17 H 0.00 0.21 -0.90 -0.55 8.41 7.18 2jssA4 HIS 17 HA 0.01 0.12 0.43 -0.75 4.63 4.44 2jssA4 HIS 17 HB2 -0.00 -0.04 -0.24 -0.04 3.26 2.94 2jssA4 HIS 17 HB3 -0.00 -0.12 -0.16 -0.04 3.20 2.87 2jssA4 HIS 17 HD2 -0.01 -0.10 -0.36 -0.04 6.97 6.45 2jssA4 HIS 17 HE1 -0.00 -0.07 0.06 -0.04 7.75 7.69 2jssA4 PRO 18 HA 0.06 0.16 0.58 -0.51 4.44 4.72 2jssA4 PRO 18 HB2 0.04 -0.03 0.05 -0.04 2.28 2.29 2jssA4 PRO 18 HB3 0.04 0.06 0.11 -0.04 2.02 2.19 2jssA4 PRO 18 HG2 0.05 -0.00 0.01 -0.04 2.03 2.04 2jssA4 PRO 18 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 2jssA4 PRO 18 HD2 0.16 0.06 0.16 -0.04 3.68 4.02 2jssA4 PRO 18 HD3 0.09 0.21 0.13 -0.04 3.65 4.03 2jssA4 ASP 19 H 0.07 0.15 -0.31 -0.55 8.40 7.76 2jssA4 ASP 19 HA 0.03 0.15 0.85 -0.75 4.63 4.89 2jssA4 ASP 19 HB2 -0.01 0.04 0.09 -0.04 2.71 2.79 2jssA4 ASP 19 HB3 -0.02 -0.07 0.12 -0.04 2.70 2.70 2jssA4 THR 20 H 0.04 0.31 -0.34 -0.55 8.28 7.75 2jssA4 THR 20 HA -0.01 0.23 0.82 -0.75 4.39 4.67 2jssA4 THR 20 HB 0.05 0.30 0.09 -0.04 4.32 4.72 2jssA4 THR 20 HG23 0.00 -0.05 -0.02 -0.04 1.22 1.11 2jssA4 GLY 21 H -0.00 0.94 0.19 -0.55 8.43 9.02 2jssA4 GLY 21 HA2 0.02 0.15 0.56 -0.51 4.01 4.24 2jssA4 GLY 21 HA3 0.02 -0.06 0.23 -0.51 4.01 3.69 2jssA4 ILE 22 H -0.03 0.13 -0.51 -0.55 8.25 7.30 2jssA4 ILE 22 HA -0.03 -0.18 0.30 -0.75 4.18 3.52 2jssA4 ILE 22 HB -0.06 0.12 -0.15 -0.04 1.89 1.75 2jssA4 ILE 22 HG12 -0.02 -0.03 -0.33 -0.04 1.49 1.07 2jssA4 ILE 22 HG13 -0.02 -0.05 -0.10 -0.04 1.21 1.00 2jssA4 ILE 22 HG23 -0.13 0.06 -0.22 -0.04 0.93 0.60 2jssA4 ILE 22 HD13 -0.02 0.03 -0.21 -0.04 0.88 0.64 2jssA4 SER 23 H -0.01 -0.18 0.14 -0.55 8.46 7.87 2jssA4 SER 23 HA 0.00 0.22 0.36 -0.75 4.49 4.32 2jssA4 SER 23 HB2 0.01 -0.23 0.28 -0.04 3.95 3.96 2jssA4 SER 23 HB3 0.01 -0.20 0.09 -0.04 3.93 3.79 2jssA4 GLN 24 H 0.01 0.17 0.20 -0.55 8.47 8.31 2jssA4 GLN 24 HA 0.01 0.23 0.46 -0.75 4.36 4.31 2jssA4 GLN 24 HB2 0.02 0.12 0.18 -0.04 2.15 2.43 2jssA4 GLN 24 HB3 0.01 -0.13 0.24 -0.04 2.02 2.10 2jssA4 GLN 24 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 2jssA4 GLN 24 HG3 0.02 0.09 0.02 -0.04 2.39 2.48 2jssA4 GLN 24 HE21 0.02 0.02 -0.04 -0.04 6.97 6.93 2jssA4 GLN 24 HE22 0.01 0.06 0.01 -0.04 7.69 7.73 2jssA4 LYS 25 H 0.01 0.18 0.06 -0.55 8.42 8.12 2jssA4 LYS 25 HA 0.02 0.15 0.41 -0.75 4.32 4.14 2jssA4 LYS 25 HB2 0.01 -0.06 0.08 -0.04 1.87 1.86 2jssA4 LYS 25 HB3 0.02 0.07 0.05 -0.04 1.79 1.88 2jssA4 LYS 25 HG2 0.01 0.13 0.05 -0.04 1.46 1.61 2jssA4 LYS 25 HG3 0.01 0.03 0.07 -0.04 1.46 1.53 2jssA4 LYS 25 HD2 0.01 -0.16 0.14 -0.04 1.69 1.64 2jssA4 LYS 25 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 2jssA4 LYS 25 HE2 0.01 0.08 0.04 -0.04 2.99 3.08 2jssA4 LYS 25 HE3 0.01 0.02 0.04 -0.04 2.99 3.03 2jssA4 SER 26 H 0.01 0.01 -0.64 -0.55 8.46 7.29 2jssA4 SER 26 HA 0.02 0.02 0.26 -0.75 4.49 4.04 2jssA4 SER 26 HB2 0.00 0.19 -0.04 -0.04 3.95 4.05 2jssA4 SER 26 HB3 0.00 0.11 -0.07 -0.04 3.93 3.94 2jssA4 MET 27 H 0.01 0.50 -0.61 -0.55 8.47 7.82 2jssA4 MET 27 HA 0.03 0.02 0.49 -0.75 4.52 4.30 2jssA4 MET 27 HB2 -0.01 0.23 0.13 -0.04 2.15 2.46 2jssA4 MET 27 HB3 0.02 0.01 0.07 -0.04 2.03 2.10 2jssA4 MET 27 HG2 0.05 -0.16 0.10 -0.04 2.63 2.58 2jssA4 MET 27 HG3 -0.04 0.05 -0.00 -0.04 2.56 2.53 2jssA4 MET 27 HE3 -0.05 0.03 0.00 -0.04 2.10 2.04 2jssA4 SER 28 H 0.03 0.23 -0.30 -0.55 8.46 7.88 2jssA4 SER 28 HA 0.07 0.09 0.62 -0.75 4.49 4.52 2jssA4 SER 28 HB2 0.03 -0.02 0.04 -0.04 3.95 3.97 2jssA4 SER 28 HB3 0.03 0.00 0.13 -0.04 3.93 4.06 2jssA4 ILE 29 H 0.04 0.95 0.11 -0.55 8.25 8.80 2jssA4 ILE 29 HA 0.06 0.10 0.40 -0.75 4.18 3.98 2jssA4 ILE 29 HB 0.03 0.01 0.06 -0.04 1.89 1.95 2jssA4 ILE 29 HG12 0.02 0.07 -0.06 -0.04 1.49 1.49 2jssA4 ILE 29 HG13 0.03 0.11 -0.03 -0.04 1.21 1.28 2jssA4 ILE 29 HG23 0.02 -0.01 -0.14 -0.04 0.93 0.75 2jssA4 ILE 29 HD13 0.01 -0.03 -0.13 -0.04 0.88 0.68 2jssA4 LEU 30 H 0.06 0.46 -0.17 -0.55 8.37 8.17 2jssA4 LEU 30 HA 0.18 0.06 0.42 -0.75 4.35 4.26 2jssA4 LEU 30 HB2 0.06 0.23 0.16 -0.04 1.64 2.04 2jssA4 LEU 30 HB3 0.08 -0.01 -0.05 -0.04 1.64 1.62 2jssA4 LEU 30 HG 0.09 -0.02 0.02 -0.04 1.64 1.69 2jssA4 LEU 30 HD13 0.02 0.03 -0.04 -0.04 0.93 0.89 2jssA4 LEU 30 HD23 0.04 0.01 -0.07 -0.04 0.89 0.83 2jssA4 ASN 31 H 0.10 0.35 -0.35 -0.55 8.53 8.08 2jssA4 ASN 31 HA 0.09 -0.05 0.27 -0.75 4.76 4.31 2jssA4 ASN 31 HB2 0.14 0.11 0.21 -0.04 2.88 3.30 2jssA4 ASN 31 HB3 0.29 -0.05 -0.01 -0.04 2.79 2.98 2jssA4 ASN 31 HD21 0.14 -0.02 0.01 -0.04 7.03 7.11 2jssA4 ASN 31 HD22 0.17 -0.14 0.04 -0.04 7.74 7.76 2jssA4 SER 32 H 0.11 0.56 -0.59 -0.55 8.46 7.99 2jssA4 SER 32 HA 0.09 0.02 0.42 -0.75 4.49 4.27 2jssA4 SER 32 HB2 0.07 -0.00 0.09 -0.04 3.95 4.07 2jssA4 SER 32 HB3 0.09 -0.02 0.20 -0.04 3.93 4.16 2jssA4 PHE 33 H 0.20 0.62 -0.18 -0.55 8.34 8.43 2jssA4 PHE 33 HA 0.01 0.09 0.58 -0.75 4.62 4.54 2jssA4 PHE 33 HB2 -0.01 -0.05 0.12 -0.04 3.15 3.17 2jssA4 PHE 33 HB3 -0.01 0.07 0.32 -0.04 3.06 3.39 2jssA4 PHE 33 HD2 -0.03 0.03 0.03 -0.04 7.28 7.26 2jssA4 PHE 33 HE2 -0.08 0.03 -0.15 -0.04 7.38 7.14 2jssA4 PHE 33 HZ -0.10 -0.00 -0.09 -0.04 7.32 7.09 2jssA4 VAL 34 H 0.01 0.78 0.16 -0.55 8.24 8.63 2jssA4 VAL 34 HA -0.59 -0.03 0.29 -0.75 4.13 3.05 2jssA4 VAL 34 HB -0.14 0.16 -0.06 -0.04 2.12 2.04 2jssA4 VAL 34 HG13 -0.73 0.01 -0.18 -0.04 0.97 0.03 2jssA4 VAL 34 HG23 -0.16 -0.02 -0.02 -0.04 0.95 0.70 2jssA4 ASN 35 H 0.03 0.40 -0.86 -0.55 8.53 7.55 2jssA4 ASN 35 HA 0.32 -0.01 0.56 -0.75 4.76 4.88 2jssA4 ASN 35 HB2 0.27 -0.08 0.07 -0.04 2.88 3.10 2jssA4 ASN 35 HB3 0.12 0.07 0.18 -0.04 2.79 3.12 2jssA4 ASN 35 HD21 0.06 0.04 -0.07 -0.04 7.03 7.01 2jssA4 ASN 35 HD22 0.03 -0.02 -0.06 -0.04 7.74 7.65 2jssA4 ASP 36 H -0.00 0.55 0.03 -0.55 8.40 8.43 2jssA4 ASP 36 HA -0.04 0.02 0.62 -0.75 4.63 4.48 2jssA4 ASP 36 HB2 0.06 -0.03 0.34 -0.04 2.71 3.03 2jssA4 ASP 36 HB3 0.03 -0.02 0.10 -0.04 2.70 2.76 2jssA4 ILE 37 H -0.29 1.16 0.12 -0.55 8.25 8.69 2jssA4 ILE 37 HA -0.07 0.08 0.45 -0.75 4.18 3.89 2jssA4 ILE 37 HB -0.23 0.05 -0.00 -0.04 1.89 1.67 2jssA4 ILE 37 HG12 -0.17 -0.01 -0.26 -0.04 1.49 1.01 2jssA4 ILE 37 HG13 -0.05 -0.05 0.04 -0.04 1.21 1.11 2jssA4 ILE 37 HG23 -1.33 -0.01 -0.27 -0.04 0.93 -0.72 2jssA4 ILE 37 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 2jssA4 PHE 38 H -0.02 0.26 -0.75 -0.55 8.34 7.29 2jssA4 PHE 38 HA -0.06 -0.04 0.39 -0.75 4.62 4.16 2jssA4 PHE 38 HB2 0.01 -0.07 0.13 -0.04 3.15 3.18 2jssA4 PHE 38 HB3 -0.02 0.17 0.24 -0.04 3.06 3.41 2jssA4 PHE 38 HD2 0.03 -0.01 0.05 -0.04 7.28 7.31 2jssA4 PHE 38 HE2 -0.01 -0.02 -0.09 -0.04 7.38 7.22 2jssA4 PHE 38 HZ 0.08 0.05 -0.26 -0.04 7.32 7.15 2jssA4 GLU 39 H -0.27 0.36 -0.36 -0.55 8.60 7.78 2jssA4 GLU 39 HA -0.87 0.03 0.43 -0.75 4.29 3.13 2jssA4 GLU 39 HB2 -0.22 0.11 0.21 -0.04 2.09 2.15 2jssA4 GLU 39 HB3 -0.25 -0.03 -0.03 -0.04 1.99 1.64 2jssA4 GLU 39 HG2 -1.06 -0.05 -0.04 -0.04 2.34 1.15 2jssA4 GLU 39 HG3 -0.56 0.19 0.08 -0.04 2.34 2.01 2jssA4 ARG 40 H -0.12 0.90 0.09 -0.55 8.46 8.79 2jssA4 ARG 40 HA -0.03 0.02 0.33 -0.75 4.34 3.90 2jssA4 ARG 40 HB2 -0.02 0.14 0.11 -0.04 1.90 2.09 2jssA4 ARG 40 HB3 -0.00 -0.03 0.00 -0.04 1.80 1.73 2jssA4 ARG 40 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 2jssA4 ARG 40 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 2jssA4 ARG 40 HD2 0.04 0.06 -0.00 -0.04 3.22 3.27 2jssA4 ARG 40 HD3 0.04 -0.06 -0.03 -0.04 3.22 3.14 2jssA4 ILE 41 H -0.04 0.45 -0.49 -0.55 8.25 7.62 2jssA4 ILE 41 HA 0.03 0.04 0.47 -0.75 4.18 3.98 2jssA4 ILE 41 HB 0.05 0.20 0.15 -0.04 1.89 2.25 2jssA4 ILE 41 HG12 0.07 -0.05 -0.07 -0.04 1.49 1.40 2jssA4 ILE 41 HG13 0.04 0.02 -0.07 -0.04 1.21 1.16 2jssA4 ILE 41 HG23 0.11 -0.03 -0.08 -0.04 0.93 0.88 2jssA4 ILE 41 HD13 0.06 0.01 -0.03 -0.04 0.88 0.88 2jssA4 ALA 42 H 0.02 0.40 0.05 -0.55 8.40 8.33 2jssA4 ALA 42 HA 0.09 -0.10 0.30 -0.75 4.34 3.87 2jssA4 ALA 42 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2jssA4 THR 43 H -0.04 0.59 -0.95 -0.55 8.28 7.33 2jssA4 THR 43 HA 0.08 0.08 0.53 -0.75 4.39 4.34 2jssA4 THR 43 HB -0.00 0.06 0.03 -0.04 4.32 4.36 2jssA4 THR 43 HG23 0.04 -0.02 -0.14 -0.04 1.22 1.05 2jssA4 GLU 44 H 0.02 0.59 0.12 -0.55 8.60 8.77 2jssA4 GLU 44 HA 0.03 0.01 0.45 -0.75 4.29 4.02 2jssA4 GLU 44 HB2 0.02 0.15 0.31 -0.04 2.09 2.53 2jssA4 GLU 44 HB3 0.02 -0.09 0.07 -0.04 1.99 1.95 2jssA4 GLU 44 HG2 0.01 0.02 0.05 -0.04 2.34 2.39 2jssA4 GLU 44 HG3 0.01 -0.06 0.07 -0.04 2.34 2.32 2jssA4 ALA 45 H 0.04 0.87 -0.18 -0.55 8.40 8.59 2jssA4 ALA 45 HA 0.03 0.03 0.31 -0.75 4.34 3.96 2jssA4 ALA 45 HB3 0.05 -0.02 -0.16 -0.04 1.41 1.24 2jssA4 SER 46 H 0.05 0.42 -0.41 -0.55 8.46 7.97 2jssA4 SER 46 HA 0.04 -0.02 0.40 -0.75 4.49 4.16 2jssA4 SER 46 HB2 0.06 -0.07 0.21 -0.04 3.95 4.12 2jssA4 SER 46 HB3 0.04 0.09 0.27 -0.04 3.93 4.29 2jssA4 LYS 47 H 0.05 0.25 -0.73 -0.55 8.42 7.44 2jssA4 LYS 47 HA 0.10 0.09 0.65 -0.75 4.32 4.41 2jssA4 LYS 47 HB2 0.05 0.15 0.04 -0.04 1.87 2.07 2jssA4 LYS 47 HB3 0.05 -0.02 0.22 -0.04 1.79 2.00 2jssA4 LYS 47 HG2 0.06 -0.02 -0.03 -0.04 1.46 1.43 2jssA4 LYS 47 HG3 0.22 -0.07 -0.03 -0.04 1.46 1.54 2jssA4 LYS 47 HD2 0.08 0.04 -0.02 -0.04 1.69 1.75 2jssA4 LYS 47 HD3 0.06 -0.00 -0.05 -0.04 1.68 1.64 2jssA4 LYS 47 HE2 0.17 -0.02 -0.03 -0.04 2.99 3.08 2jssA4 LYS 47 HE3 0.23 -0.01 -0.01 -0.04 2.99 3.15 2jssA4 LEU 48 H 0.06 0.92 0.23 -0.55 8.37 9.03 2jssA4 LEU 48 HA 0.09 0.02 0.41 -0.75 4.35 4.12 2jssA4 LEU 48 HB2 0.03 -0.05 0.14 -0.04 1.64 1.72 2jssA4 LEU 48 HB3 0.02 0.03 0.15 -0.04 1.64 1.80 2jssA4 LEU 48 HG 0.04 0.25 0.20 -0.04 1.64 2.09 2jssA4 LEU 48 HD13 0.03 -0.02 -0.24 -0.04 0.93 0.66 2jssA4 LEU 48 HD23 0.02 -0.00 0.01 -0.04 0.89 0.87 2jssA4 ALA 49 H 0.07 0.24 -1.19 -0.55 8.40 6.98 2jssA4 ALA 49 HA 0.04 -0.12 0.53 -0.75 4.34 4.04 2jssA4 ALA 49 HB3 0.03 0.05 -0.15 -0.04 1.41 1.30 2jssA4 ALA 50 H 0.07 0.44 -0.10 -0.55 8.40 8.26 2jssA4 ALA 50 HA -0.05 0.03 0.47 -0.75 4.34 4.04 2jssA4 ALA 50 HB3 -0.05 0.04 0.18 -0.04 1.41 1.54 2jssA4 TYR 51 H 0.18 0.24 -0.47 -0.55 8.29 7.70 2jssA4 TYR 51 HA -0.00 0.16 0.72 -0.75 4.56 4.69 2jssA4 TYR 51 HB2 0.00 0.00 0.08 -0.04 3.06 3.10 2jssA4 TYR 51 HB3 0.00 -0.02 -0.03 -0.04 2.98 2.89 2jssA4 TYR 51 HD2 -0.00 0.10 -0.03 -0.04 7.15 7.17 2jssA4 TYR 51 HE2 -0.00 -0.01 -0.03 -0.04 6.85 6.76 2jssA4 ASN 52 H 0.13 0.58 -0.03 -0.55 8.53 8.66 2jssA4 ASN 52 HA 0.06 0.09 0.54 -0.75 4.76 4.69 2jssA4 ASN 52 HB2 0.05 0.04 0.22 -0.04 2.88 3.15 2jssA4 ASN 52 HB3 0.04 -0.13 0.16 -0.04 2.79 2.82 2jssA4 ASN 52 HD21 0.02 -0.04 0.08 -0.04 7.03 7.05 2jssA4 ASN 52 HD22 0.02 0.04 0.37 -0.04 7.74 8.13 2jssA4 LYS 53 H 0.03 0.23 -0.72 -0.55 8.42 7.40 2jssA4 LYS 53 HA -0.01 0.11 0.27 -0.75 4.32 3.94 2jssA4 LYS 53 HB2 0.01 0.14 0.13 -0.04 1.87 2.10 2jssA4 LYS 53 HB3 -0.00 -0.11 0.16 -0.04 1.79 1.79 2jssA4 LYS 53 HG2 -0.02 0.03 -0.11 -0.04 1.46 1.32 2jssA4 LYS 53 HG3 0.01 0.12 -0.65 -0.04 1.46 0.90 2jssA4 LYS 53 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 2jssA4 LYS 53 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.54 2jssA4 LYS 53 HE2 0.01 0.11 -0.03 -0.04 2.99 3.04 2jssA4 LYS 53 HE3 0.00 -0.08 -0.02 -0.04 2.99 2.86 2jssA4 LYS 54 H 0.02 0.04 -0.70 -0.55 8.42 7.22 2jssA4 LYS 54 HA 0.01 0.07 0.37 -0.75 4.32 4.01 2jssA4 LYS 54 HB2 0.02 0.01 0.02 -0.04 1.87 1.88 2jssA4 LYS 54 HB3 0.01 -0.06 0.05 -0.04 1.79 1.75 2jssA4 LYS 54 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2jssA4 LYS 54 HG3 0.02 0.20 -0.07 -0.04 1.46 1.56 2jssA4 LYS 54 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 2jssA4 LYS 54 HD3 0.01 -0.10 -0.03 -0.04 1.68 1.51 2jssA4 LYS 54 HE2 0.01 0.08 0.01 -0.04 2.99 3.05 2jssA4 LYS 54 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 2jssA4 SER 55 H 0.01 1.09 -0.05 -0.55 8.46 8.96 2jssA4 SER 55 HA 0.01 0.09 0.22 -0.75 4.49 4.05 2jssA4 SER 55 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 2jssA4 SER 55 HB3 0.01 -0.11 0.00 -0.04 3.93 3.79 2jssA4 THR 56 H 0.01 0.14 -0.37 -0.55 8.28 7.52 2jssA4 THR 56 HA 0.02 -0.12 0.44 -0.75 4.39 3.98 2jssA4 THR 56 HB 0.01 0.02 0.15 -0.04 4.32 4.46 2jssA4 THR 56 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.12 2jssA4 ILE 57 H 0.03 0.38 0.44 -0.55 8.25 8.55 2jssA4 ILE 57 HA 0.02 0.11 0.39 -0.75 4.18 3.95 2jssA4 ILE 57 HB 0.05 -0.16 0.26 -0.04 1.89 1.99 2jssA4 ILE 57 HG12 0.03 0.27 0.11 -0.04 1.49 1.86 2jssA4 ILE 57 HG13 0.05 0.01 0.10 -0.04 1.21 1.33 2jssA4 ILE 57 HG23 0.05 -0.03 -0.06 -0.04 0.93 0.85 2jssA4 ILE 57 HD13 0.04 -0.01 -0.19 -0.04 0.88 0.68 2jssA4 SER 58 H -0.00 0.30 0.40 -0.55 8.46 8.61 2jssA4 SER 58 HA -0.00 0.12 0.63 -0.75 4.49 4.47 2jssA4 SER 58 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 2jssA4 SER 58 HB3 -0.02 -0.10 0.19 -0.04 3.93 3.96 2jssA4 ALA 59 H -0.06 0.07 0.25 -0.55 8.40 8.12 2jssA4 ALA 59 HA -0.32 0.06 0.50 -0.75 4.34 3.83 2jssA4 ALA 59 HB3 -0.23 -0.00 0.15 -0.04 1.41 1.29 2jssA4 ARG 60 H -0.09 0.04 -0.41 -0.55 8.46 7.44 2jssA4 ARG 60 HA -0.11 0.10 0.42 -0.75 4.34 4.00 2jssA4 ARG 60 HB2 -0.05 0.00 0.07 -0.04 1.90 1.88 2jssA4 ARG 60 HB3 -0.04 0.01 0.01 -0.04 1.80 1.74 2jssA4 ARG 60 HG2 -0.03 -0.01 0.09 -0.04 1.67 1.67 2jssA4 ARG 60 HG3 -0.02 0.03 0.01 -0.04 1.67 1.65 2jssA4 ARG 60 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 2jssA4 ARG 60 HD3 -0.02 -0.01 -0.37 -0.04 3.22 2.78 2jssA4 GLU 61 H -0.06 0.34 -0.20 -0.55 8.60 8.14 2jssA4 GLU 61 HA -0.01 0.12 0.48 -0.75 4.29 4.13 2jssA4 GLU 61 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 2jssA4 GLU 61 HB3 0.01 0.05 -0.03 -0.04 1.99 1.98 2jssA4 GLU 61 HG2 0.01 0.17 -0.01 -0.04 2.34 2.48 2jssA4 GLU 61 HG3 0.01 0.04 -0.01 -0.04 2.34 2.33 2jssA4 ILE 62 H -0.05 0.36 -0.08 -0.55 8.25 7.93 2jssA4 ILE 62 HA 0.05 0.03 0.32 -0.75 4.18 3.82 2jssA4 ILE 62 HB 0.19 0.02 -0.08 -0.04 1.89 1.98 2jssA4 ILE 62 HG12 -0.20 0.04 0.12 -0.04 1.49 1.40 2jssA4 ILE 62 HG13 -0.14 -0.02 0.03 -0.04 1.21 1.04 2jssA4 ILE 62 HG23 0.10 -0.01 -0.10 -0.04 0.93 0.88 2jssA4 ILE 62 HD13 0.01 -0.03 -0.27 -0.04 0.88 0.55 2jssA4 GLN 63 H -0.18 0.44 -0.39 -0.55 8.47 7.79 2jssA4 GLN 63 HA 0.13 -0.01 0.30 -0.75 4.36 4.02 2jssA4 GLN 63 HB2 -0.11 0.04 0.20 -0.04 2.15 2.23 2jssA4 GLN 63 HB3 -0.01 -0.02 -0.04 -0.04 2.02 1.91 2jssA4 GLN 63 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.33 2jssA4 GLN 63 HG3 -0.83 0.01 0.07 -0.04 2.39 1.59 2jssA4 GLN 63 HE21 -0.06 -0.05 -0.09 -0.04 6.97 6.73 2jssA4 GLN 63 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.60 2jssA4 THR 64 H -0.02 0.47 -0.18 -0.55 8.28 8.00 2jssA4 THR 64 HA 0.02 0.02 0.32 -0.75 4.39 3.99 2jssA4 THR 64 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 2jssA4 THR 64 HG23 -0.00 0.03 0.09 -0.04 1.22 1.30 2jssA4 ALA 65 H 0.03 0.47 -0.14 -0.55 8.40 8.21 2jssA4 ALA 65 HA 0.03 0.03 0.34 -0.75 4.34 3.99 2jssA4 ALA 65 HB3 0.04 -0.01 0.08 -0.04 1.41 1.48 2jssA4 VAL 66 H 0.09 0.94 0.01 -0.55 8.24 8.73 2jssA4 VAL 66 HA 0.09 -0.11 0.36 -0.75 4.13 3.72 2jssA4 VAL 66 HB 0.21 0.18 0.13 -0.04 2.12 2.59 2jssA4 VAL 66 HG13 0.14 -0.03 -0.14 -0.04 0.97 0.89 2jssA4 VAL 66 HG23 0.16 -0.04 0.00 -0.04 0.95 1.03 2jssA4 ARG 67 H 0.07 0.72 -0.43 -0.55 8.46 8.27 2jssA4 ARG 67 HA 0.06 -0.08 0.57 -0.75 4.34 4.14 2jssA4 ARG 67 HB2 0.04 0.09 0.16 -0.04 1.90 2.14 2jssA4 ARG 67 HB3 0.03 -0.08 0.04 -0.04 1.80 1.75 2jssA4 ARG 67 HG2 0.05 -0.10 -0.04 -0.04 1.67 1.55 2jssA4 ARG 67 HG3 0.08 0.07 -0.08 -0.04 1.67 1.70 2jssA4 ARG 67 HD2 0.03 -0.06 -0.34 -0.04 3.22 2.81 2jssA4 ARG 67 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.13 2jssA4 LEU 68 H 0.04 0.60 0.10 -0.55 8.37 8.56 2jssA4 LEU 68 HA 0.02 0.09 0.71 -0.75 4.35 4.42 2jssA4 LEU 68 HB2 0.02 -0.04 0.06 -0.04 1.64 1.63 2jssA4 LEU 68 HB3 0.01 -0.06 0.05 -0.04 1.64 1.61 2jssA4 LEU 68 HG 0.02 0.14 -0.10 -0.04 1.64 1.66 2jssA4 LEU 68 HD13 0.01 -0.05 -0.16 -0.04 0.93 0.68 2jssA4 LEU 68 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 2jssA4 ILE 69 H 0.04 0.95 0.09 -0.55 8.25 8.79 2jssA4 ILE 69 HA 0.03 0.06 0.47 -0.75 4.18 3.99 2jssA4 ILE 69 HB 0.05 -0.10 0.04 -0.04 1.89 1.85 2jssA4 ILE 69 HG12 0.03 0.04 -0.06 -0.04 1.49 1.46 2jssA4 ILE 69 HG13 0.04 -0.18 -0.31 -0.04 1.21 0.72 2jssA4 ILE 69 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.69 2jssA4 ILE 69 HD13 0.02 -0.02 -0.20 -0.04 0.88 0.65 2jssA4 LEU 70 H 0.06 0.35 0.03 -0.55 8.37 8.26 2jssA4 LEU 70 HA 0.06 0.10 0.48 -0.75 4.35 4.23 2jssA4 LEU 70 HB2 0.08 0.33 0.21 -0.04 1.64 2.22 2jssA4 LEU 70 HB3 0.09 -0.36 -0.01 -0.04 1.64 1.32 2jssA4 LEU 70 HG 0.08 0.03 0.03 -0.04 1.64 1.74 2jssA4 LEU 70 HD13 0.14 -0.03 -0.11 -0.04 0.93 0.88 2jssA4 LEU 70 HD23 0.08 -0.00 -0.05 -0.04 0.89 0.87 2jssA4 PRO 71 HA 0.03 0.19 0.27 -0.51 4.44 4.41 2jssA4 PRO 71 HB2 0.03 -0.23 -0.01 -0.04 2.28 2.03 2jssA4 PRO 71 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 2jssA4 PRO 71 HG2 0.01 -0.15 -0.08 -0.04 2.03 1.77 2jssA4 PRO 71 HG3 0.02 0.22 0.01 -0.04 2.03 2.23 2jssA4 PRO 71 HD2 0.04 -0.08 0.14 -0.04 3.68 3.73 2jssA4 PRO 71 HD3 0.03 0.39 0.18 -0.04 3.65 4.21 2jssA4 GLY 72 H 0.06 -0.16 -0.79 -0.55 8.43 6.99 2jssA4 GLY 72 HA2 0.05 0.18 0.33 -0.51 4.01 4.05 2jssA4 GLY 72 HA3 0.04 0.23 0.80 -0.51 4.01 4.57 2jssA4 GLU 73 H 0.05 0.26 -0.08 -0.55 8.60 8.28 2jssA4 GLU 73 HA 0.09 0.10 0.34 -0.75 4.29 4.07 2jssA4 GLU 73 HB2 0.06 0.08 0.11 -0.04 2.09 2.29 2jssA4 GLU 73 HB3 0.06 -0.09 0.08 -0.04 1.99 2.01 2jssA4 GLU 73 HG2 0.14 -0.00 -0.19 -0.04 2.34 2.25 2jssA4 GLU 73 HG3 0.12 0.03 0.04 -0.04 2.34 2.49 2jssA4 LEU 74 H 0.09 0.07 -0.24 -0.55 8.37 7.75 2jssA4 LEU 74 HA 0.26 0.09 0.34 -0.75 4.35 4.29 2jssA4 LEU 74 HB2 0.12 0.00 -0.01 -0.04 1.64 1.71 2jssA4 LEU 74 HB3 0.16 0.06 0.02 -0.04 1.64 1.84 2jssA4 LEU 74 HG 0.05 -0.09 0.02 -0.04 1.64 1.58 2jssA4 LEU 74 HD13 -0.01 0.02 -0.02 -0.04 0.93 0.87 2jssA4 LEU 74 HD23 0.02 0.00 -0.04 -0.04 0.89 0.84 2jssA4 ALA 75 H 0.11 -0.07 -0.38 -0.55 8.40 7.52 2jssA4 ALA 75 HA 0.11 -0.01 0.32 -0.75 4.34 4.01 2jssA4 ALA 75 HB3 0.07 0.05 0.08 -0.04 1.41 1.57 2jssA4 LYS 76 H 0.07 0.71 -0.11 -0.55 8.42 8.54 2jssA4 LYS 76 HA -0.01 -0.03 0.35 -0.75 4.32 3.88 2jssA4 LYS 76 HB2 0.03 0.20 0.17 -0.04 1.87 2.23 2jssA4 LYS 76 HB3 -0.08 -0.04 0.04 -0.04 1.79 1.67 2jssA4 LYS 76 HG2 0.03 0.08 -0.00 -0.04 1.46 1.52 2jssA4 LYS 76 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 2jssA4 LYS 76 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2jssA4 LYS 76 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 2jssA4 LYS 76 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 2jssA4 LYS 76 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 2jssA4 HIS 77 H 0.14 0.47 -0.27 -0.55 8.41 8.20 2jssA4 HIS 77 HA -0.23 0.01 0.51 -0.75 4.63 4.17 2jssA4 HIS 77 HB2 -0.21 0.14 0.21 -0.04 3.26 3.36 2jssA4 HIS 77 HB3 -1.03 -0.05 0.02 -0.04 3.20 2.10 2jssA4 HIS 77 HD2 0.01 0.19 -0.02 -0.04 6.97 7.11 2jssA4 HIS 77 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 2jssA4 ALA 78 H -0.01 0.65 0.03 -0.55 8.40 8.52 2jssA4 ALA 78 HA -0.21 0.02 0.49 -0.75 4.34 3.88 2jssA4 ALA 78 HB3 0.12 -0.01 0.04 -0.04 1.41 1.51 2jssA4 VAL 79 H -0.03 1.02 -0.04 -0.55 8.24 8.64 2jssA4 VAL 79 HA 0.11 0.03 0.53 -0.75 4.13 4.05 2jssA4 VAL 79 HB 0.01 0.07 0.05 -0.04 2.12 2.21 2jssA4 VAL 79 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 2jssA4 VAL 79 HG23 0.09 0.01 -0.12 -0.04 0.95 0.88 2jssA4 SER 80 H -0.09 0.54 -0.09 -0.55 8.46 8.27 2jssA4 SER 80 HA -0.04 0.02 0.51 -0.75 4.49 4.24 2jssA4 SER 80 HB2 -0.11 0.11 0.17 -0.04 3.95 4.07 2jssA4 SER 80 HB3 -0.15 0.05 0.14 -0.04 3.93 3.93 2jssA4 GLU 81 H -0.16 0.49 -0.11 -0.55 8.60 8.27 2jssA4 GLU 81 HA -0.09 0.05 0.39 -0.75 4.29 3.89 2jssA4 GLU 81 HB2 -0.20 0.08 0.13 -0.04 2.09 2.06 2jssA4 GLU 81 HB3 -0.20 0.02 0.01 -0.04 1.99 1.78 2jssA4 GLU 81 HG2 -0.09 0.02 -0.04 -0.04 2.34 2.19 2jssA4 GLU 81 HG3 -0.10 -0.05 -0.06 -0.04 2.34 2.08 2jssA4 GLY 82 H -0.19 0.32 -0.52 -0.55 8.43 7.49 2jssA4 GLY 82 HA2 -0.28 -0.02 0.36 -0.51 4.01 3.56 2jssA4 GLY 82 HA3 -0.69 0.13 0.28 -0.51 4.01 3.22 2jssA4 THR 83 H 0.06 0.49 -0.24 -0.55 8.28 8.04 2jssA4 THR 83 HA 0.17 0.02 0.50 -0.75 4.39 4.33 2jssA4 THR 83 HB 0.06 -0.04 0.03 -0.04 4.32 4.33 2jssA4 THR 83 HG23 0.14 0.00 0.06 -0.04 1.22 1.38 2jssA4 ARG 84 H 0.02 0.41 0.08 -0.55 8.46 8.41 2jssA4 ARG 84 HA 0.02 -0.03 0.33 -0.75 4.34 3.91 2jssA4 ARG 84 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.98 2jssA4 ARG 84 HB3 -0.02 0.14 0.11 -0.04 1.80 1.98 2jssA4 ARG 84 HG2 -0.01 0.01 -0.01 -0.04 1.67 1.61 2jssA4 ARG 84 HG3 -0.00 0.03 -0.21 -0.04 1.67 1.45 2jssA4 ARG 84 HD2 0.01 -0.12 0.16 -0.04 3.22 3.23 2jssA4 ARG 84 HD3 0.00 -0.00 0.07 -0.04 3.22 3.25 2jssA4 ALA 85 H 0.01 0.24 -0.93 -0.55 8.40 7.17 2jssA4 ALA 85 HA 0.03 0.04 0.44 -0.75 4.34 4.09 2jssA4 ALA 85 HB3 -0.03 0.05 0.08 -0.04 1.41 1.46 2jssA4 VAL 86 H 0.09 0.46 0.00 -0.55 8.24 8.24 2jssA4 VAL 86 HA 0.29 -0.09 0.34 -0.75 4.13 3.92 2jssA4 VAL 86 HB 0.12 0.10 0.20 -0.04 2.12 2.50 2jssA4 VAL 86 HG13 0.13 -0.04 -0.08 -0.04 0.97 0.94 2jssA4 VAL 86 HG23 0.19 -0.01 0.09 -0.04 0.95 1.18 2jssA4 THR 87 H 0.07 0.51 -0.51 -0.55 8.28 7.81 2jssA4 THR 87 HA 0.04 -0.01 0.33 -0.75 4.39 4.00 2jssA4 THR 87 HB 0.03 0.09 0.22 -0.04 4.32 4.62 2jssA4 THR 87 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.12 2jssA4 LYS 88 H 0.05 0.48 0.10 -0.55 8.42 8.50 2jssA4 LYS 88 HA 0.03 -0.03 0.30 -0.75 4.32 3.87 2jssA4 LYS 88 HB2 0.03 -0.05 0.12 -0.04 1.87 1.94 2jssA4 LYS 88 HB3 0.05 0.11 0.19 -0.04 1.79 2.10 2jssA4 LYS 88 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 2jssA4 LYS 88 HG3 0.07 0.16 -0.30 -0.04 1.46 1.36 2jssA4 LYS 88 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.64 2jssA4 LYS 88 HD3 0.03 -0.08 0.02 -0.04 1.68 1.61 2jssA4 LYS 88 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2jssA4 LYS 88 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 2jssA4 TYR 89 H 0.17 0.69 -0.21 -0.55 8.29 8.39 2jssA4 TYR 89 HA 0.01 0.15 0.15 -0.75 4.56 4.12 2jssA4 TYR 89 HB2 0.01 0.05 -0.01 -0.04 3.06 3.07 2jssA4 TYR 89 HB3 0.02 0.09 0.10 -0.04 2.98 3.15 2jssA4 TYR 89 HD2 0.01 0.01 -0.23 -0.04 7.15 6.90 2jssA4 TYR 89 HE2 0.01 -0.10 -0.02 -0.04 6.85 6.70 2jssA4 SER 90 H 0.00 0.71 -0.10 -0.55 8.46 8.52 2jssA4 SER 90 HA -0.34 0.03 0.82 -0.75 4.49 4.25 2jssA4 SER 90 HB2 -0.16 -0.08 0.11 -0.04 3.95 3.79 2jssA4 SER 90 HB3 -0.31 -0.13 0.04 -0.04 3.93 3.49 2jssA4 SER 91 H -0.02 0.94 0.06 -0.55 8.46 8.90 2jssA4 SER 91 HA -0.03 0.04 0.63 -0.75 4.49 4.38 2jssA4 SER 91 HB2 0.01 -0.06 -0.23 -0.04 3.95 3.62 2jssA4 SER 91 HB3 -0.00 -0.08 0.06 -0.04 3.93 3.86 2jssA4 SER 92 H -0.03 0.35 -0.35 -0.55 8.46 7.88 2jssA4 SER 92 HA -0.00 0.09 0.44 -0.75 4.49 4.26 2jssA4 SER 92 HB2 0.01 -0.03 0.14 -0.04 3.95 4.02 2jssA4 SER 92 HB3 0.01 0.36 0.11 -0.04 3.93 4.38 2jssA4 THR 93 H -0.01 0.15 0.07 -0.55 8.28 7.94 2jssA4 THR 93 HA -0.01 0.22 0.57 -0.75 4.39 4.41 2jssA4 THR 93 HB -0.00 0.04 0.11 -0.04 4.32 4.42 2jssA4 THR 93 HG23 -0.01 0.00 0.14 -0.04 1.22 1.32 2jssA4 GLN 94 H -0.05 0.13 -0.83 -0.55 8.47 7.17 2jssA4 GLN 94 HA -0.10 0.06 0.25 -0.75 4.36 3.81 2jssA4 GLN 94 HB2 -0.04 0.15 -0.02 -0.04 2.15 2.21 2jssA4 GLN 94 HB3 -0.06 -0.09 0.13 -0.04 2.02 1.96 2jssA4 GLN 94 HG2 -0.05 -0.06 -0.07 -0.04 2.40 2.19 2jssA4 GLN 94 HG3 -0.06 0.20 -0.14 -0.04 2.39 2.35 2jssA4 GLN 94 HE21 -0.03 0.17 -0.06 -0.04 6.97 7.01 2jssA4 GLN 94 HE22 -0.02 -0.11 0.02 -0.04 7.69 7.53 2jssA4 ALA 95 H -0.02 -0.09 -1.44 -0.55 8.40 6.31 2jssA4 ALA 95 HA -0.01 0.02 0.74 -0.75 4.34 4.34 2jssA4 ALA 95 HB3 -0.00 0.02 0.02 -0.04 1.41 1.40 2jssA4 GLN 96 H 0.02 0.07 -0.04 -0.55 8.47 7.97 2jssA4 GLN 96 HA 0.02 0.12 0.38 -0.75 4.36 4.12 2jssA4 GLN 96 HB2 0.02 0.10 -0.33 -0.04 2.15 1.90 2jssA4 GLN 96 HB3 0.04 -0.00 -0.02 -0.04 2.02 1.99 2jssA4 GLN 96 HG2 0.03 -0.06 0.07 -0.04 2.40 2.40 2jssA4 GLN 96 HG3 0.02 0.04 0.11 -0.04 2.39 2.52 2jssA4 GLN 96 HE21 0.02 -0.00 0.02 -0.04 6.97 6.96 2jssA4 GLN 96 HE22 0.02 0.02 0.01 -0.04 7.69 7.70 2jssA4 SER 97 H 0.03 0.11 0.08 -0.55 8.46 8.14 2jssA4 SER 97 HA 0.04 0.03 0.45 -0.75 4.49 4.26 2jssA4 SER 97 HB2 0.05 0.00 0.02 -0.04 3.95 3.98 2jssA4 SER 97 HB3 0.04 0.02 0.07 -0.04 3.93 4.01 2jssA4 SER 98 H 0.06 0.21 0.18 -0.55 8.46 8.36 2jssA4 SER 98 HA 0.17 0.14 0.51 -0.75 4.49 4.56 2jssA4 SER 98 HB2 0.07 0.06 0.12 -0.04 3.95 4.16 2jssA4 SER 98 HB3 0.08 0.06 0.16 -0.04 3.93 4.19 2jssA4 SER 99 H 0.03 0.07 -0.15 -0.55 8.46 7.87 2jssA4 SER 99 HA -0.05 0.11 0.52 -0.75 4.49 4.32 2jssA4 SER 99 HB2 0.01 -0.11 0.10 -0.04 3.95 3.91 2jssA4 SER 99 HB3 0.08 0.02 0.06 -0.04 3.93 4.04 2jssA4 ALA 100 H 0.05 -0.03 -0.80 -0.55 8.40 7.08 2jssA4 ALA 100 HA 0.04 0.20 0.73 -0.75 4.34 4.56 2jssA4 ALA 100 HB3 0.05 0.06 0.01 -0.04 1.41 1.49 2jssA4 ARG 101 H 0.08 0.56 0.32 -0.55 8.46 8.86 2jssA4 ARG 101 HA 0.09 0.13 0.58 -0.75 4.34 4.39 2jssA4 ARG 101 HB2 0.09 -0.03 -0.22 -0.04 1.90 1.70 2jssA4 ARG 101 HB3 0.27 -0.15 -0.03 -0.04 1.80 1.85 2jssA4 ARG 101 HG2 0.14 0.12 0.05 -0.04 1.67 1.94 2jssA4 ARG 101 HG3 0.04 -0.11 -0.05 -0.04 1.67 1.51 2jssA4 ARG 101 HD2 -0.20 -0.01 -0.07 -0.04 3.22 2.89 2jssA4 ARG 101 HD3 -0.11 -0.04 -0.02 -0.04 3.22 3.00 2jssA4 ALA 102 H 0.09 0.19 0.10 -0.55 8.40 8.23 2jssA4 ALA 102 HA -0.20 0.03 0.32 -0.75 4.34 3.73 2jssA4 ALA 102 HB3 -0.22 -0.04 0.08 -0.04 1.41 1.19 2jssA4 GLY 103 H 0.04 0.02 -1.22 -0.55 8.43 6.72 2jssA4 GLY 103 HA2 0.03 0.11 0.18 -0.51 4.01 3.81 2jssA4 GLY 103 HA3 0.02 0.09 0.46 -0.51 4.01 4.07 2jssA4 LEU 104 H -0.02 -0.05 -0.41 -0.55 8.37 7.35 2jssA4 LEU 104 HA -0.00 0.25 0.69 -0.75 4.35 4.54 2jssA4 LEU 104 HB2 -0.06 -0.10 -0.14 -0.04 1.64 1.30 2jssA4 LEU 104 HB3 -0.04 -0.13 0.05 -0.04 1.64 1.47 2jssA4 LEU 104 HG -0.06 0.13 -0.77 -0.04 1.64 0.90 2jssA4 LEU 104 HD13 -0.11 -0.00 -0.33 -0.04 0.93 0.45 2jssA4 LEU 104 HD23 -0.05 0.07 -0.07 -0.04 0.89 0.80 2jssA4 GLN 105 H 0.04 0.14 -0.03 -0.55 8.47 8.08 2jssA4 GLN 105 HA 0.05 0.18 0.65 -0.75 4.36 4.48 2jssA4 GLN 105 HB2 0.25 -0.03 0.17 -0.04 2.15 2.50 2jssA4 GLN 105 HB3 0.12 0.15 -0.10 -0.04 2.02 2.15 2jssA4 GLN 105 HG2 0.18 -0.04 0.05 -0.04 2.40 2.54 2jssA4 GLN 105 HG3 0.13 0.05 -0.04 -0.04 2.39 2.48 2jssA4 GLN 105 HE21 0.03 0.10 -0.16 -0.04 6.97 6.90 2jssA4 GLN 105 HE22 0.06 0.04 -0.17 -0.04 7.69 7.58 2jssA4 PHE 106 H -0.09 0.20 0.04 -0.55 8.34 7.93 2jssA4 PHE 106 HA -0.20 0.22 0.83 -0.75 4.62 4.71 2jssA4 PHE 106 HB2 -0.12 -0.02 -0.07 -0.04 3.15 2.89 2jssA4 PHE 106 HB3 -0.16 -0.01 -0.10 -0.04 3.06 2.74 2jssA4 PHE 106 HD2 -0.06 0.14 -0.05 -0.04 7.28 7.27 2jssA4 PHE 106 HE2 -0.18 0.03 -0.06 -0.04 7.38 7.12 2jssA4 PHE 106 HZ -0.24 -0.02 -0.08 -0.04 7.32 6.93 2jssA4 PRO 107 HA -0.42 0.02 0.45 -0.51 4.44 3.98 2jssA4 PRO 107 HB2 -0.26 -0.04 0.18 -0.04 2.28 2.12 2jssA4 PRO 107 HB3 -0.16 0.04 0.14 -0.04 2.02 2.00 2jssA4 PRO 107 HG2 -0.15 0.08 0.07 -0.04 2.03 1.99 2jssA4 PRO 107 HG3 -0.05 0.05 0.12 -0.04 2.03 2.11 2jssA4 PRO 107 HD2 -0.72 0.15 0.15 -0.04 3.68 3.22 2jssA4 PRO 107 HD3 -0.71 0.17 0.20 -0.04 3.65 3.27 2jssA4 VAL 108 H -0.26 0.23 0.34 -0.55 8.24 8.00 2jssA4 VAL 108 HA -0.14 0.16 0.53 -0.75 4.13 3.93 2jssA4 VAL 108 HB -0.10 -0.07 0.07 -0.04 2.12 1.99 2jssA4 VAL 108 HG13 -0.07 0.01 -0.05 -0.04 0.97 0.81 2jssA4 VAL 108 HG23 -0.15 0.11 -0.05 -0.04 0.95 0.82 2jssA4 GLY 109 H -0.11 0.05 0.04 -0.55 8.43 7.86 2jssA4 GLY 109 HA2 -0.07 0.21 0.61 -0.51 4.01 4.25 2jssA4 GLY 109 HA3 -0.05 0.11 0.28 -0.51 4.01 3.83 2jssA4 ARG 110 H -0.16 -0.04 -0.13 -0.55 8.46 7.57 2jssA4 ARG 110 HA -0.18 0.20 0.42 -0.75 4.34 4.03 2jssA4 ARG 110 HB2 -0.13 -0.05 0.10 -0.04 1.90 1.77 2jssA4 ARG 110 HB3 -0.36 0.02 -0.00 -0.04 1.80 1.42 2jssA4 ARG 110 HG2 -0.06 0.04 -0.01 -0.04 1.67 1.59 2jssA4 ARG 110 HG3 -0.03 0.05 0.03 -0.04 1.67 1.67 2jssA4 ARG 110 HD2 -0.11 -0.04 -0.05 -0.04 3.22 2.98 2jssA4 ARG 110 HD3 0.01 0.10 -0.01 -0.04 3.22 3.28 2jssA4 ILE 111 H -0.40 0.23 -0.32 -0.55 8.25 7.22 2jssA4 ILE 111 HA -1.34 0.14 0.55 -0.75 4.18 2.77 2jssA4 ILE 111 HB -0.25 0.19 0.15 -0.04 1.89 1.93 2jssA4 ILE 111 HG12 -0.28 0.03 -0.01 -0.04 1.49 1.19 2jssA4 ILE 111 HG13 -0.34 -0.11 -0.00 -0.04 1.21 0.72 2jssA4 ILE 111 HG23 -0.33 -0.00 -0.13 -0.04 0.93 0.43 2jssA4 ILE 111 HD13 0.08 0.01 -0.08 -0.04 0.88 0.85 2jssA4 LYS 112 H -0.21 0.30 -0.29 -0.55 8.42 7.67 2jssA4 LYS 112 HA -0.04 -0.02 0.35 -0.75 4.32 3.85 2jssA4 LYS 112 HB2 -0.05 -0.00 0.24 -0.04 1.87 2.01 2jssA4 LYS 112 HB3 -0.07 0.03 0.22 -0.04 1.79 1.93 2jssA4 LYS 112 HG2 0.01 -0.06 0.14 -0.04 1.46 1.51 2jssA4 LYS 112 HG3 0.00 -0.02 0.06 -0.04 1.46 1.47 2jssA4 LYS 112 HD2 -0.00 -0.03 -0.03 -0.04 1.69 1.59 2jssA4 LYS 112 HD3 -0.01 0.09 -0.41 -0.04 1.68 1.30 2jssA4 LYS 112 HE2 0.03 -0.11 0.01 -0.04 2.99 2.87 2jssA4 LYS 112 HE3 0.02 0.09 -0.00 -0.04 2.99 3.06 2jssA4 ARG 113 H -0.20 0.01 -1.39 -0.55 8.46 6.33 2jssA4 ARG 113 HA 0.04 0.06 0.52 -0.75 4.34 4.20 2jssA4 ARG 113 HB2 -0.09 0.06 0.22 -0.04 1.90 2.06 2jssA4 ARG 113 HB3 0.16 -0.00 -0.02 -0.04 1.80 1.90 2jssA4 ARG 113 HG2 0.05 -0.01 0.04 -0.04 1.67 1.71 2jssA4 ARG 113 HG3 0.00 -0.01 0.00 -0.04 1.67 1.63 2jssA4 ARG 113 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.16 2jssA4 ARG 113 HD3 -0.00 -0.07 -0.07 -0.04 3.22 3.04 2jssA4 TYR 114 H -0.15 0.31 -0.01 -0.55 8.29 7.88 2jssA4 TYR 114 HA 0.10 0.08 0.45 -0.75 4.56 4.43 2jssA4 TYR 114 HB2 -0.38 0.03 0.15 -0.04 3.06 2.83 2jssA4 TYR 114 HB3 0.12 -0.00 0.07 -0.04 2.98 3.13 2jssA4 TYR 114 HD2 -0.28 -0.06 -0.09 -0.04 7.15 6.67 2jssA4 TYR 114 HE2 -0.16 -0.05 -0.05 -0.04 6.85 6.54 2jssA4 LEU 115 H 0.11 0.52 -0.35 -0.55 8.37 8.10 2jssA4 LEU 115 HA 0.32 0.00 0.53 -0.75 4.35 4.45 2jssA4 LEU 115 HB2 0.08 0.13 0.11 -0.04 1.64 1.91 2jssA4 LEU 115 HB3 0.12 -0.03 -0.02 -0.04 1.64 1.67 2jssA4 LEU 115 HG 0.15 0.04 -0.11 -0.04 1.64 1.68 2jssA4 LEU 115 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 2jssA4 LEU 115 HD23 0.28 0.01 -0.03 -0.04 0.89 1.12 2jssA4 LYS 116 H 0.10 0.46 -0.21 -0.55 8.42 8.21 2jssA4 LYS 116 HA 0.07 -0.04 0.26 -0.75 4.32 3.86 2jssA4 LYS 116 HB2 0.05 0.12 0.19 -0.04 1.87 2.20 2jssA4 LYS 116 HB3 0.06 0.06 -0.02 -0.04 1.79 1.85 2jssA4 LYS 116 HG2 0.04 -0.01 -0.05 -0.04 1.46 1.40 2jssA4 LYS 116 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.41 2jssA4 LYS 116 HD2 0.04 0.05 -0.09 -0.04 1.69 1.65 2jssA4 LYS 116 HD3 0.04 -0.13 -0.05 -0.04 1.68 1.50 2jssA4 LYS 116 HE2 0.03 0.09 -0.08 -0.04 2.99 2.98 2jssA4 LYS 116 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 2jssA4 ARG 117 H 0.15 0.34 -0.44 -0.55 8.46 7.96 2jssA4 ARG 117 HA 0.07 0.17 0.72 -0.75 4.34 4.54 2jssA4 ARG 117 HB2 0.07 -0.02 0.06 -0.04 1.90 1.98 2jssA4 ARG 117 HB3 0.09 -0.01 0.02 -0.04 1.80 1.86 2jssA4 ARG 117 HG2 0.14 -0.05 -0.02 -0.04 1.67 1.70 2jssA4 ARG 117 HG3 0.22 0.11 0.06 -0.04 1.67 2.02 2jssA4 ARG 117 HD2 0.14 -0.06 -0.10 -0.04 3.22 3.16 2jssA4 ARG 117 HD3 0.13 0.04 -0.43 -0.04 3.22 2.93 2jssA4 HIS 118 H 0.26 0.27 -0.17 -0.55 8.41 8.23 2jssA4 HIS 118 HA 0.06 0.19 0.78 -0.75 4.63 4.91 2jssA4 HIS 118 HB2 0.21 -0.03 0.07 -0.04 3.26 3.48 2jssA4 HIS 118 HB3 0.27 -0.10 0.05 -0.04 3.20 3.37 2jssA4 HIS 118 HD2 -0.08 0.01 -0.35 -0.04 6.97 6.50 2jssA4 HIS 118 HE1 -0.08 -0.02 -0.04 -0.04 7.75 7.58 2jssA4 ALA 119 H 0.24 0.18 0.24 -0.55 8.40 8.51 2jssA4 ALA 119 HA 0.13 0.04 0.37 -0.75 4.34 4.13 2jssA4 ALA 119 HB3 0.11 -0.09 0.11 -0.04 1.41 1.50 2jssA4 THR 120 H 0.03 0.01 -1.40 -0.55 8.28 6.38 2jssA4 THR 120 HA -0.04 0.12 0.33 -0.75 4.39 4.05 2jssA4 THR 120 HB 0.02 -0.24 -0.30 -0.04 4.32 3.75 2jssA4 THR 120 HG23 -0.01 -0.10 -0.15 -0.04 1.22 0.93 2jssA4 GLY 121 H 0.02 -0.02 -0.04 -0.55 8.43 7.84 2jssA4 GLY 121 HA2 0.02 0.10 0.42 -0.51 4.01 4.05 2jssA4 GLY 121 HA3 0.00 0.14 0.67 -0.51 4.01 4.32 2jssA4 ARG 122 H 0.01 0.01 0.01 -0.55 8.46 7.94 2jssA4 ARG 122 HA 0.02 0.19 0.64 -0.75 4.34 4.44 2jssA4 ARG 122 HB2 0.01 -0.01 0.20 -0.04 1.90 2.06 2jssA4 ARG 122 HB3 0.01 0.10 -0.08 -0.04 1.80 1.79 2jssA4 ARG 122 HG2 0.00 -0.04 -0.18 -0.04 1.67 1.41 2jssA4 ARG 122 HG3 0.00 -0.01 -0.12 -0.04 1.67 1.50 2jssA4 ARG 122 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 2jssA4 ARG 122 HD3 0.00 0.02 -0.05 -0.04 3.22 3.15 2jssA4 THR 123 H 0.03 0.01 0.00 -0.55 8.28 7.77 2jssA4 THR 123 HA 0.01 0.15 0.46 -0.75 4.39 4.26 2jssA4 THR 123 HB 0.03 -0.25 0.14 -0.04 4.32 4.21 2jssA4 THR 123 HG23 0.02 0.06 0.02 -0.04 1.22 1.27 2jssA4 ARG 124 H 0.02 0.04 0.09 -0.55 8.46 8.07 2jssA4 ARG 124 HA 0.02 0.28 0.78 -0.75 4.34 4.67 2jssA4 ARG 124 HB2 0.02 -0.17 0.09 -0.04 1.90 1.80 2jssA4 ARG 124 HB3 0.02 0.02 -0.05 -0.04 1.80 1.74 2jssA4 ARG 124 HG2 0.01 -0.01 -0.22 -0.04 1.67 1.41 2jssA4 ARG 124 HG3 0.01 -0.02 -0.05 -0.04 1.67 1.57 2jssA4 ARG 124 HD2 0.01 -0.04 -0.04 -0.04 3.22 3.12 2jssA4 ARG 124 HD3 0.01 0.08 -0.04 -0.04 3.22 3.23 2jssA4 VAL 125 H 0.03 -0.01 0.12 -0.55 8.24 7.83 2jssA4 VAL 125 HA 0.04 0.08 0.35 -0.75 4.13 3.84 2jssA4 VAL 125 HB 0.04 0.24 0.23 -0.04 2.12 2.59 2jssA4 VAL 125 HG13 0.05 -0.02 0.01 -0.04 0.97 0.97 2jssA4 VAL 125 HG23 0.05 0.01 -0.46 -0.04 0.95 0.51 2jssA4 GLY 126 H 0.03 0.06 -0.05 -0.55 8.43 7.93 2jssA4 GLY 126 HA2 0.03 0.18 0.39 -0.51 4.01 4.10 2jssA4 GLY 126 HA3 0.03 0.02 0.28 -0.51 4.01 3.84 2jssA4 SER 127 H 0.06 0.25 0.19 -0.55 8.46 8.42 2jssA4 SER 127 HA 0.12 0.02 0.40 -0.75 4.49 4.27 2jssA4 SER 127 HB2 0.35 0.02 0.15 -0.04 3.95 4.42 2jssA4 SER 127 HB3 0.11 0.06 0.18 -0.04 3.93 4.24 2jssA4 LYS 128 H 0.06 -0.06 -1.18 -0.55 8.42 6.68 2jssA4 LYS 128 HA 0.08 0.15 0.42 -0.75 4.32 4.23 2jssA4 LYS 128 HB2 -0.00 -0.30 0.22 -0.04 1.87 1.74 2jssA4 LYS 128 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 2jssA4 LYS 128 HG2 0.04 0.03 -0.03 -0.04 1.46 1.46 2jssA4 LYS 128 HG3 0.03 -0.05 -0.07 -0.04 1.46 1.34 2jssA4 LYS 128 HD2 0.00 -0.08 0.06 -0.04 1.69 1.63 2jssA4 LYS 128 HD3 0.01 0.09 0.02 -0.04 1.68 1.76 2jssA4 LYS 128 HE2 0.01 0.08 0.01 -0.04 2.99 3.04 2jssA4 LYS 128 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2jssA4 ALA 129 H 0.06 0.16 -0.83 -0.55 8.40 7.24 2jssA4 ALA 129 HA 0.06 0.13 0.73 -0.75 4.34 4.51 2jssA4 ALA 129 HB3 0.05 0.07 -0.11 -0.04 1.41 1.38 2jssA4 ALA 130 H 0.04 0.27 0.04 -0.55 8.40 8.21 2jssA4 ALA 130 HA 0.00 0.06 0.33 -0.75 4.34 3.98 2jssA4 ALA 130 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2jssA4 ILE 131 H -0.04 0.24 -0.24 -0.55 8.25 7.66 2jssA4 ILE 131 HA -0.15 0.02 0.45 -0.75 4.18 3.74 2jssA4 ILE 131 HB -0.51 0.01 0.09 -0.04 1.89 1.43 2jssA4 ILE 131 HG12 -0.05 0.04 -0.28 -0.04 1.49 1.16 2jssA4 ILE 131 HG13 -0.18 -0.07 0.00 -0.04 1.21 0.92 2jssA4 ILE 131 HG23 0.05 0.03 0.01 -0.04 0.93 0.98 2jssA4 ILE 131 HD13 -0.16 0.05 -0.20 -0.04 0.88 0.53 2jssA4 TYR 132 H 0.17 0.19 -0.26 -0.55 8.29 7.83 2jssA4 TYR 132 HA -0.02 0.05 0.39 -0.75 4.56 4.23 2jssA4 TYR 132 HB2 0.01 0.01 0.09 -0.04 3.06 3.13 2jssA4 TYR 132 HB3 0.02 -0.00 -0.04 -0.04 2.98 2.92 2jssA4 TYR 132 HD2 0.02 0.00 -0.07 -0.04 7.15 7.05 2jssA4 TYR 132 HE2 0.01 0.01 -0.23 -0.04 6.85 6.60 2jssA4 LEU 133 H 0.05 0.38 -0.80 -0.55 8.37 7.44 2jssA4 LEU 133 HA 0.04 0.11 0.65 -0.75 4.35 4.38 2jssA4 LEU 133 HB2 0.02 0.14 0.10 -0.04 1.64 1.86 2jssA4 LEU 133 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.47 2jssA4 LEU 133 HG 0.16 0.01 0.03 -0.04 1.64 1.80 2jssA4 LEU 133 HD13 0.16 -0.01 -0.21 -0.04 0.93 0.83 2jssA4 LEU 133 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2jssA4 THR 134 H -0.06 0.41 0.06 -0.55 8.28 8.14 2jssA4 THR 134 HA -0.11 0.05 0.60 -0.75 4.39 4.18 2jssA4 THR 134 HB -0.02 -0.11 0.01 -0.04 4.32 4.16 2jssA4 THR 134 HG23 -0.06 0.04 -0.15 -0.04 1.22 1.01 2jssA4 ALA 135 H -0.12 0.57 -0.15 -0.55 8.40 8.16 2jssA4 ALA 135 HA -0.13 0.12 0.48 -0.75 4.34 4.06 2jssA4 ALA 135 HB3 -0.20 0.02 -0.07 -0.04 1.41 1.12 2jssA4 VAL 136 H -0.16 0.39 -0.20 -0.55 8.24 7.72 2jssA4 VAL 136 HA 0.05 0.10 0.49 -0.75 4.13 4.01 2jssA4 VAL 136 HB 0.02 -0.06 0.06 -0.04 2.12 2.10 2jssA4 VAL 136 HG13 -0.17 0.05 0.06 -0.04 0.97 0.87 2jssA4 VAL 136 HG23 -0.02 0.02 0.03 -0.04 0.95 0.95 2jssA4 LEU 137 H -0.16 0.33 -0.42 -0.55 8.37 7.57 2jssA4 LEU 137 HA -0.22 0.05 0.50 -0.75 4.35 3.93 2jssA4 LEU 137 HB2 -0.41 0.06 0.19 -0.04 1.64 1.44 2jssA4 LEU 137 HB3 -0.46 -0.09 -0.00 -0.04 1.64 1.05 2jssA4 LEU 137 HG -0.10 0.06 0.09 -0.04 1.64 1.65 2jssA4 LEU 137 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 2jssA4 LEU 137 HD23 -0.21 0.01 -0.02 -0.04 0.89 0.63 2jssA4 GLU 138 H -0.45 0.42 -0.20 -0.55 8.60 7.82 2jssA4 GLU 138 HA -0.48 -0.04 0.33 -0.75 4.29 3.35 2jssA4 GLU 138 HB2 -0.44 -0.04 0.12 -0.04 2.09 1.69 2jssA4 GLU 138 HB3 -0.19 0.15 0.07 -0.04 1.99 1.99 2jssA4 GLU 138 HG2 -0.14 -0.05 0.09 -0.04 2.34 2.20 2jssA4 GLU 138 HG3 -0.08 -0.06 0.00 -0.04 2.34 2.16 2jssA4 TYR 139 H -0.06 0.17 -0.93 -0.55 8.29 6.92 2jssA4 TYR 139 HA -0.08 0.09 0.46 -0.75 4.56 4.28 2jssA4 TYR 139 HB2 -0.08 0.04 0.04 -0.04 3.06 3.02 2jssA4 TYR 139 HB3 -0.10 0.06 0.16 -0.04 2.98 3.06 2jssA4 TYR 139 HD2 -0.04 0.00 -0.01 -0.04 7.15 7.06 2jssA4 TYR 139 HE2 -0.06 -0.01 -0.06 -0.04 6.85 6.68 2jssA4 LEU 140 H -0.25 0.53 0.01 -0.55 8.37 8.12 2jssA4 LEU 140 HA -0.56 0.08 0.59 -0.75 4.35 3.70 2jssA4 LEU 140 HB2 -0.07 0.10 0.17 -0.04 1.64 1.81 2jssA4 LEU 140 HB3 0.02 -0.05 0.01 -0.04 1.64 1.58 2jssA4 LEU 140 HG -1.22 -0.02 -0.05 -0.04 1.64 0.31 2jssA4 LEU 140 HD13 0.01 0.02 -0.02 -0.04 0.93 0.90 2jssA4 LEU 140 HD23 -0.30 -0.02 -0.00 -0.04 0.89 0.53 2jssA4 THR 141 H -0.13 0.82 0.12 -0.55 8.28 8.55 2jssA4 THR 141 HA 0.10 -0.04 0.35 -0.75 4.39 4.04 2jssA4 THR 141 HB -0.24 -0.00 -0.06 -0.04 4.32 3.98 2jssA4 THR 141 HG23 0.06 -0.03 -0.11 -0.04 1.22 1.10 2jssA4 ALA 142 H -0.11 0.33 -0.37 -0.55 8.40 7.70 2jssA4 ALA 142 HA -0.01 0.01 0.38 -0.75 4.34 3.96 2jssA4 ALA 142 HB3 -0.03 0.03 0.15 -0.04 1.41 1.51 2jssA4 GLU 143 H -0.09 0.38 -0.42 -0.55 8.60 7.92 2jssA4 GLU 143 HA -0.03 -0.01 0.39 -0.75 4.29 3.88 2jssA4 GLU 143 HB2 -0.16 0.18 0.22 -0.04 2.09 2.30 2jssA4 GLU 143 HB3 -0.20 0.08 0.21 -0.04 1.99 2.04 2jssA4 GLU 143 HG2 -0.10 -0.04 -0.11 -0.04 2.34 2.05 2jssA4 GLU 143 HG3 -0.05 -0.02 0.09 -0.04 2.34 2.31 2jssA4 VAL 144 H -0.07 0.69 -0.21 -0.55 8.24 8.10 2jssA4 VAL 144 HA -0.08 0.00 0.41 -0.75 4.13 3.71 2jssA4 VAL 144 HB -0.02 0.10 0.10 -0.04 2.12 2.26 2jssA4 VAL 144 HG13 -0.08 -0.04 -0.05 -0.04 0.97 0.76 2jssA4 VAL 144 HG23 -0.19 -0.01 -0.01 -0.04 0.95 0.71 2jssA4 LEU 145 H 0.00 0.50 -0.22 -0.55 8.37 8.11 2jssA4 LEU 145 HA 0.03 -0.13 0.54 -0.75 4.35 4.03 2jssA4 LEU 145 HB2 0.04 0.18 0.14 -0.04 1.64 1.96 2jssA4 LEU 145 HB3 0.09 -0.01 0.02 -0.04 1.64 1.69 2jssA4 LEU 145 HG 0.03 0.10 0.00 -0.04 1.64 1.72 2jssA4 LEU 145 HD13 0.04 0.01 -0.10 -0.04 0.93 0.83 2jssA4 LEU 145 HD23 0.02 -0.04 -0.08 -0.04 0.89 0.74 2jssA4 GLU 146 H 0.04 0.70 -0.01 -0.55 8.60 8.78 2jssA4 GLU 146 HA 0.39 0.06 0.35 -0.75 4.29 4.34 2jssA4 GLU 146 HB2 0.04 0.01 0.20 -0.04 2.09 2.30 2jssA4 GLU 146 HB3 0.10 -0.01 0.01 -0.04 1.99 2.05 2jssA4 GLU 146 HG2 0.01 0.15 0.00 -0.04 2.34 2.47 2jssA4 GLU 146 HG3 0.01 -0.05 -0.06 -0.04 2.34 2.19 2jssA4 LEU 147 H 0.02 0.51 -0.07 -0.55 8.37 8.28 2jssA4 LEU 147 HA 0.02 0.04 0.35 -0.75 4.35 4.00 2jssA4 LEU 147 HB2 -0.02 0.04 0.18 -0.04 1.64 1.80 2jssA4 LEU 147 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 2jssA4 LEU 147 HG -0.01 0.06 0.11 -0.04 1.64 1.75 2jssA4 LEU 147 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.86 2jssA4 LEU 147 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.84 2jssA4 ALA 148 H 0.00 0.44 -0.08 -0.55 8.40 8.22 2jssA4 ALA 148 HA 0.07 0.02 0.44 -0.75 4.34 4.13 2jssA4 ALA 148 HB3 0.02 0.01 0.02 -0.04 1.41 1.41 2jssA4 GLY 149 H -0.00 0.24 0.13 -0.55 8.43 8.25 2jssA4 GLY 149 HA2 -0.10 -0.08 0.38 -0.51 4.01 3.71 2jssA4 GLY 149 HA3 -0.03 0.13 0.33 -0.51 4.01 3.93 2jssA4 ASN 150 H -0.22 0.59 -0.15 -0.55 8.53 8.21 2jssA4 ASN 150 HA -0.46 -0.01 0.46 -0.75 4.76 3.99 2jssA4 ASN 150 HB2 -0.36 -0.01 0.16 -0.04 2.88 2.63 2jssA4 ASN 150 HB3 -0.08 0.14 0.09 -0.04 2.79 2.90 2jssA4 ASN 150 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.95 2jssA4 ASN 150 HD22 -0.01 -0.05 0.02 -0.04 7.74 7.67 2jssA4 ALA 151 H -0.12 0.42 -0.45 -0.55 8.40 7.70 2jssA4 ALA 151 HA -0.02 0.09 0.81 -0.75 4.34 4.46 2jssA4 ALA 151 HB3 0.17 -0.03 0.18 -0.04 1.41 1.68 2jssA4 ALA 152 H -0.38 1.02 0.29 -0.55 8.40 8.79 2jssA4 ALA 152 HA -1.24 0.04 0.67 -0.75 4.34 3.05 2jssA4 ALA 152 HB3 -0.46 -0.00 0.23 -0.04 1.41 1.13 2jssA4 LYS 153 H -0.23 0.54 0.01 -0.55 8.42 8.19 2jssA4 LYS 153 HA -0.10 0.01 0.57 -0.75 4.32 4.05 2jssA4 LYS 153 HB2 -0.08 -0.14 0.00 -0.04 1.87 1.62 2jssA4 LYS 153 HB3 -0.13 0.14 0.17 -0.04 1.79 1.93 2jssA4 LYS 153 HG2 -0.20 -0.03 0.10 -0.04 1.46 1.30 2jssA4 LYS 153 HG3 -0.11 -0.08 -0.29 -0.04 1.46 0.94 2jssA4 LYS 153 HD2 -0.10 -0.04 -0.05 -0.04 1.69 1.45 2jssA4 LYS 153 HD3 -0.36 0.01 -0.37 -0.04 1.68 0.91 2jssA4 LYS 153 HE2 -0.25 -0.01 -0.05 -0.04 2.99 2.64 2jssA4 LYS 153 HE3 -0.26 0.03 -0.02 -0.04 2.99 2.71 2jssA4 ASP 154 H -0.14 0.17 -0.38 -0.55 8.40 7.50 2jssA4 ASP 154 HA -0.05 0.09 0.56 -0.75 4.63 4.48 2jssA4 ASP 154 HB2 -0.08 0.06 0.18 -0.04 2.71 2.83 2jssA4 ASP 154 HB3 -0.05 0.07 0.15 -0.04 2.70 2.82 2jssA4 LEU 155 H -0.08 0.11 -0.38 -0.55 8.37 7.47 2jssA4 LEU 155 HA 0.00 0.16 0.84 -0.75 4.35 4.60 2jssA4 LEU 155 HB2 0.11 0.09 0.10 -0.04 1.64 1.90 2jssA4 LEU 155 HB3 0.06 -0.08 0.14 -0.04 1.64 1.71 2jssA4 LEU 155 HG 0.01 0.02 -0.04 -0.04 1.64 1.60 2jssA4 LEU 155 HD13 0.09 -0.03 0.04 -0.04 0.93 0.99 2jssA4 LEU 155 HD23 0.01 0.04 -0.16 -0.04 0.89 0.73 2jssA4 LYS 156 H -0.08 0.13 -0.35 -0.55 8.42 7.57 2jssA4 LYS 156 HA 0.00 0.11 0.88 -0.75 4.32 4.56 2jssA4 LYS 156 HB2 -0.07 0.02 0.27 -0.04 1.87 2.05 2jssA4 LYS 156 HB3 0.02 -0.12 0.08 -0.04 1.79 1.73 2jssA4 LYS 156 HG2 0.07 -0.05 -0.30 -0.04 1.46 1.15 2jssA4 LYS 156 HG3 0.23 -0.13 0.01 -0.04 1.46 1.54 2jssA4 LYS 156 HD2 0.06 0.20 0.06 -0.04 1.69 1.97 2jssA4 LYS 156 HD3 0.17 -0.02 -0.11 -0.04 1.68 1.68 2jssA4 LYS 156 HE2 0.12 -0.07 -0.01 -0.04 2.99 2.98 2jssA4 LYS 156 HE3 0.08 -0.06 -0.00 -0.04 2.99 2.97 2jssA4 VAL 157 H -0.09 0.85 0.42 -0.55 8.24 8.87 2jssA4 VAL 157 HA -0.03 0.17 0.46 -0.75 4.13 3.97 2jssA4 VAL 157 HB -0.02 -0.20 0.07 -0.04 2.12 1.93 2jssA4 VAL 157 HG13 -0.01 0.06 0.16 -0.04 0.97 1.14 2jssA4 VAL 157 HG23 -0.01 0.04 -0.32 -0.04 0.95 0.62 2jssA4 LYS 158 H -0.02 0.18 0.14 -0.55 8.42 8.17 2jssA4 LYS 158 HA -0.03 0.42 0.20 -0.75 4.32 4.16 2jssA4 LYS 158 HB2 0.00 -0.01 -0.01 -0.04 1.87 1.81 2jssA4 LYS 158 HB3 0.01 -0.13 -0.05 -0.04 1.79 1.58 2jssA4 LYS 158 HG2 0.01 0.03 0.05 -0.04 1.46 1.51 2jssA4 LYS 158 HG3 -0.01 0.06 0.09 -0.04 1.46 1.56 2jssA4 LYS 158 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 2jssA4 LYS 158 HD3 0.01 0.06 0.03 -0.04 1.68 1.74 2jssA4 LYS 158 HE2 -0.01 0.07 0.09 -0.04 2.99 3.11 2jssA4 LYS 158 HE3 -0.00 -0.12 0.10 -0.04 2.99 2.93 2jssA4 ARG 159 H -0.03 -0.09 -1.31 -0.55 8.46 6.48 2jssA4 ARG 159 HA -0.02 -0.01 0.45 -0.75 4.34 4.01 2jssA4 ARG 159 HB2 -0.02 0.12 -0.12 -0.04 1.90 1.84 2jssA4 ARG 159 HB3 -0.01 -0.20 -0.01 -0.04 1.80 1.54 2jssA4 ARG 159 HG2 -0.01 -0.05 -0.22 -0.04 1.67 1.36 2jssA4 ARG 159 HG3 -0.00 0.08 -0.09 -0.04 1.67 1.62 2jssA4 ARG 159 HD2 0.00 -0.01 -0.23 -0.04 3.22 2.94 2jssA4 ARG 159 HD3 0.01 0.09 -0.12 -0.04 3.22 3.15 2jssA4 ILE 160 H -0.01 -0.17 0.14 -0.55 8.25 7.66 2jssA4 ILE 160 HA -0.07 0.32 0.88 -0.75 4.18 4.56 2jssA4 ILE 160 HB -0.01 -0.31 0.12 -0.04 1.89 1.65 2jssA4 ILE 160 HG12 -0.07 0.08 -0.15 -0.04 1.49 1.31 2jssA4 ILE 160 HG13 -0.05 0.13 -0.48 -0.04 1.21 0.76 2jssA4 ILE 160 HG23 0.02 -0.00 -0.20 -0.04 0.93 0.72 2jssA4 ILE 160 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.77 2jssA4 THR 161 H 0.01 -0.16 0.20 -0.55 8.28 7.77 2jssA4 THR 161 HA 0.02 0.00 0.45 -0.75 4.39 4.10 2jssA4 THR 161 HB 0.02 0.07 0.10 -0.04 4.32 4.48 2jssA4 THR 161 HG23 0.02 0.04 -0.25 -0.04 1.22 0.98 2jssA4 PRO 162 HA 0.01 0.06 0.23 -0.51 4.44 4.23 2jssA4 PRO 162 HB2 0.00 0.02 -0.05 -0.04 2.28 2.21 2jssA4 PRO 162 HB3 0.00 0.06 0.05 -0.04 2.02 2.09 2jssA4 PRO 162 HG2 0.01 0.16 0.02 -0.04 2.03 2.18 2jssA4 PRO 162 HG3 0.01 0.03 -0.02 -0.04 2.03 2.00 2jssA4 PRO 162 HD2 0.01 0.22 0.18 -0.04 3.68 4.05 2jssA4 PRO 162 HD3 0.01 -0.06 0.14 -0.04 3.65 3.71 2jssA4 ARG 163 H 0.02 0.01 -1.13 -0.55 8.46 6.80 2jssA4 ARG 163 HA -0.02 0.06 0.55 -0.75 4.34 4.18 2jssA4 ARG 163 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 2jssA4 ARG 163 HB3 0.05 0.08 0.19 -0.04 1.80 2.08 2jssA4 ARG 163 HG2 -0.07 0.09 -0.02 -0.04 1.67 1.63 2jssA4 ARG 163 HG3 -0.10 -0.04 -0.06 -0.04 1.67 1.42 2jssA4 ARG 163 HD2 -0.04 0.06 0.02 -0.04 3.22 3.22 2jssA4 ARG 163 HD3 -0.03 -0.06 0.08 -0.04 3.22 3.17 2jssA4 HIS 164 H 0.14 0.51 0.20 -0.55 8.41 8.71 2jssA4 HIS 164 HA -0.02 0.09 0.43 -0.75 4.63 4.37 2jssA4 HIS 164 HB2 -0.02 0.14 0.22 -0.04 3.26 3.56 2jssA4 HIS 164 HB3 -0.03 -0.04 0.10 -0.04 3.20 3.19 2jssA4 HIS 164 HD2 -0.02 0.00 0.09 -0.04 6.97 6.99 2jssA4 HIS 164 HE1 -0.03 0.15 -0.19 -0.04 7.75 7.65 2jssA4 LEU 165 H 0.04 0.18 -0.76 -0.55 8.37 7.29 2jssA4 LEU 165 HA -0.01 0.15 0.50 -0.75 4.35 4.24 2jssA4 LEU 165 HB2 -0.00 -0.01 -0.06 -0.04 1.64 1.53 2jssA4 LEU 165 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.55 2jssA4 LEU 165 HG 0.03 0.01 -0.22 -0.04 1.64 1.42 2jssA4 LEU 165 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 2jssA4 LEU 165 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.78 2jssA4 GLN 166 H -0.02 0.38 -0.37 -0.55 8.47 7.92 2jssA4 GLN 166 HA -0.03 -0.06 0.48 -0.75 4.36 4.00 2jssA4 GLN 166 HB2 -0.03 0.01 0.23 -0.04 2.15 2.32 2jssA4 GLN 166 HB3 -0.05 0.14 0.19 -0.04 2.02 2.27 2jssA4 GLN 166 HG2 -0.02 0.14 -0.34 -0.04 2.40 2.14 2jssA4 GLN 166 HG3 -0.03 0.02 -0.10 -0.04 2.39 2.24 2jssA4 GLN 166 HE21 -0.02 0.07 0.04 -0.04 6.97 7.02 2jssA4 GLN 166 HE22 -0.02 0.06 0.09 -0.04 7.69 7.79 2jssA4 LEU 167 H -0.07 0.39 -0.13 -0.55 8.37 8.02 2jssA4 LEU 167 HA -0.05 0.09 0.45 -0.75 4.35 4.09 2jssA4 LEU 167 HB2 -0.08 0.09 0.07 -0.04 1.64 1.67 2jssA4 LEU 167 HB3 -0.06 0.03 0.01 -0.04 1.64 1.58 2jssA4 LEU 167 HG -0.08 -0.05 -0.03 -0.04 1.64 1.44 2jssA4 LEU 167 HD13 -0.23 0.04 -0.01 -0.04 0.93 0.69 2jssA4 LEU 167 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.78 2jssA4 ALA 168 H -0.03 0.29 -0.35 -0.55 8.40 7.76 2jssA4 ALA 168 HA -0.04 0.09 0.49 -0.75 4.34 4.12 2jssA4 ALA 168 HB3 -0.03 0.02 0.12 -0.04 1.41 1.47 2jssA4 ILE 169 H -0.06 0.23 -0.56 -0.55 8.25 7.31 2jssA4 ILE 169 HA -0.12 0.13 0.86 -0.75 4.18 4.29 2jssA4 ILE 169 HB -0.06 0.03 0.22 -0.04 1.89 2.04 2jssA4 ILE 169 HG12 -0.17 -0.03 -0.06 -0.04 1.49 1.18 2jssA4 ILE 169 HG13 -0.10 0.02 -0.15 -0.04 1.21 0.94 2jssA4 ILE 169 HG23 -0.08 -0.03 -0.11 -0.04 0.93 0.67 2jssA4 ILE 169 HD13 -0.06 -0.06 -0.13 -0.04 0.88 0.59 2jssA4 ARG 170 H -0.05 0.35 0.22 -0.55 8.46 8.43 2jssA4 ARG 170 HA -0.04 0.10 0.51 -0.75 4.34 4.16 2jssA4 ARG 170 HB2 -0.02 0.04 0.09 -0.04 1.90 1.96 2jssA4 ARG 170 HB3 -0.03 -0.09 0.11 -0.04 1.80 1.76 2jssA4 ARG 170 HG2 -0.03 -0.11 0.15 -0.04 1.67 1.65 2jssA4 ARG 170 HG3 -0.03 0.11 -0.05 -0.04 1.67 1.66 2jssA4 ARG 170 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.13 2jssA4 ARG 170 HD3 -0.02 -0.09 -0.07 -0.04 3.22 3.00 2jssA4 GLY 171 H -0.04 0.07 -0.44 -0.55 8.43 7.46 2jssA4 GLY 171 HA2 -0.03 0.02 0.40 -0.51 4.01 3.89 2jssA4 GLY 171 HA3 -0.04 0.23 0.36 -0.51 4.01 4.05 2jssA4 ASP 172 H -0.05 0.16 -0.30 -0.55 8.40 7.66 2jssA4 ASP 172 HA -0.03 0.02 0.46 -0.75 4.63 4.32 2jssA4 ASP 172 HB2 -0.07 0.15 0.12 -0.04 2.71 2.87 2jssA4 ASP 172 HB3 -0.05 -0.25 0.03 -0.04 2.70 2.39 2jssA4 ASP 173 H -0.02 0.16 0.23 -0.55 8.40 8.21 2jssA4 ASP 173 HA -0.02 0.19 0.37 -0.75 4.63 4.42 2jssA4 ASP 173 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 2jssA4 ASP 173 HB3 -0.01 -0.11 0.15 -0.04 2.70 2.69 2jssA4 GLU 174 H -0.02 0.07 -0.04 -0.55 8.60 8.07 2jssA4 GLU 174 HA -0.01 0.17 0.39 -0.75 4.29 4.09 2jssA4 GLU 174 HB2 -0.01 -0.09 0.10 -0.04 2.09 2.05 2jssA4 GLU 174 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2jssA4 GLU 174 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 2jssA4 GLU 174 HG3 -0.00 0.06 0.07 -0.04 2.34 2.43 2jssA4 LEU 175 H -0.04 0.05 -0.14 -0.55 8.37 7.70 2jssA4 LEU 175 HA -0.05 0.04 0.33 -0.75 4.35 3.92 2jssA4 LEU 175 HB2 -0.09 0.10 0.13 -0.04 1.64 1.74 2jssA4 LEU 175 HB3 -0.16 0.01 0.05 -0.04 1.64 1.50 2jssA4 LEU 175 HG -0.07 -0.11 0.07 -0.04 1.64 1.48 2jssA4 LEU 175 HD13 -0.12 0.03 0.06 -0.04 0.93 0.86 2jssA4 LEU 175 HD23 -0.15 0.00 0.01 -0.04 0.89 0.71 2jssA4 ASP 176 H -0.05 0.57 -0.24 -0.55 8.40 8.13 2jssA4 ASP 176 HA -0.05 -0.26 0.41 -0.75 4.63 3.97 2jssA4 ASP 176 HB2 -0.04 0.38 0.18 -0.04 2.71 3.19 2jssA4 ASP 176 HB3 -0.03 0.11 0.08 -0.04 2.70 2.82 2jssA4 SER 177 H -0.02 0.42 -0.47 -0.55 8.46 7.84 2jssA4 SER 177 HA -0.00 -0.02 0.46 -0.75 4.49 4.17 2jssA4 SER 177 HB2 -0.01 0.05 0.19 -0.04 3.95 4.14 2jssA4 SER 177 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 2jssA4 LEU 178 H -0.01 0.54 -0.54 -0.55 8.37 7.82 2jssA4 LEU 178 HA 0.03 0.18 0.83 -0.75 4.35 4.63 2jssA4 LEU 178 HB2 0.04 0.06 0.07 -0.04 1.64 1.77 2jssA4 LEU 178 HB3 0.02 -0.03 -0.09 -0.04 1.64 1.49 2jssA4 LEU 178 HG -0.00 0.11 -0.01 -0.04 1.64 1.69 2jssA4 LEU 178 HD13 0.17 -0.04 -0.24 -0.04 0.93 0.79 2jssA4 LEU 178 HD23 0.04 -0.05 -0.05 -0.04 0.89 0.79 2jssA4 ILE 179 H -0.03 0.70 0.30 -0.55 8.25 8.67 2jssA4 ILE 179 HA 0.05 0.10 0.64 -0.75 4.18 4.21 2jssA4 ILE 179 HB -0.12 0.01 -0.01 -0.04 1.89 1.74 2jssA4 ILE 179 HG12 -0.67 -0.04 -0.03 -0.04 1.49 0.71 2jssA4 ILE 179 HG13 -0.22 0.06 -0.08 -0.04 1.21 0.93 2jssA4 ILE 179 HG23 -0.12 -0.04 -0.08 -0.04 0.93 0.64 2jssA4 ILE 179 HD13 -0.40 -0.01 -0.03 -0.04 0.88 0.40 2jssA4 ARG 180 H -0.03 0.15 0.10 -0.55 8.46 8.13 2jssA4 ARG 180 HA -0.01 -0.10 0.25 -0.75 4.34 3.72 2jssA4 ARG 180 HB2 0.01 0.00 0.13 -0.04 1.90 2.00 2jssA4 ARG 180 HB3 -0.00 0.00 0.07 -0.04 1.80 1.83 2jssA4 ARG 180 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 2jssA4 ARG 180 HG3 0.00 0.11 -0.44 -0.04 1.67 1.30 2jssA4 ARG 180 HD2 0.03 0.15 -1.04 -0.04 3.22 2.32 2jssA4 ARG 180 HD3 0.03 0.08 -0.48 -0.04 3.22 2.81 2jssA4 ALA 181 H 0.00 -0.17 -0.86 -0.55 8.40 6.83 2jssA4 ALA 181 HA 0.05 0.24 0.51 -0.75 4.34 4.38 2jssA4 ALA 181 HB3 0.08 -0.03 0.02 -0.04 1.41 1.44 2jssA4 THR 182 H 0.02 0.03 -0.07 -0.55 8.28 7.71 2jssA4 THR 182 HA 0.01 0.28 0.55 -0.75 4.39 4.48 2jssA4 THR 182 HB 0.02 -0.05 0.18 -0.04 4.32 4.43 2jssA4 THR 182 HG23 0.02 0.04 -0.17 -0.04 1.22 1.08 2jssA4 ILE 183 H -0.00 0.24 -0.17 -0.55 8.25 7.77 2jssA4 ILE 183 HA -0.01 0.02 0.40 -0.75 4.18 3.84 2jssA4 ILE 183 HB -0.01 -0.03 0.21 -0.04 1.89 2.02 2jssA4 ILE 183 HG12 -0.01 -0.06 -0.04 -0.04 1.49 1.34 2jssA4 ILE 183 HG13 -0.01 0.09 -0.06 -0.04 1.21 1.19 2jssA4 ILE 183 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2jssA4 ILE 183 HD13 -0.02 0.03 0.02 -0.04 0.88 0.87 2jssA4 ALA 184 H 0.00 1.10 -0.27 -0.55 8.40 8.68 2jssA4 ALA 184 HA -0.01 0.19 0.66 -0.75 4.34 4.43 2jssA4 ALA 184 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2jssA4 SER 185 H -0.01 0.10 -0.31 -0.55 8.46 7.69 2jssA4 SER 185 HA -0.01 0.18 0.39 -0.75 4.49 4.30 2jssA4 SER 185 HB2 -0.00 -0.04 -0.03 -0.04 3.95 3.84 2jssA4 SER 185 HB3 -0.00 0.25 0.11 -0.04 3.93 4.25 2jssA4 GLY 186 H -0.01 0.14 -0.02 -0.55 8.43 7.99 2jssA4 GLY 186 HA2 -0.01 0.18 0.45 -0.51 4.01 4.11 2jssA4 GLY 186 HA3 -0.01 0.11 0.09 -0.51 4.01 3.69 2jssA4 GLY 187 H -0.01 -0.16 -0.41 -0.55 8.43 7.30 2jssA4 GLY 187 HA2 -0.01 0.02 0.37 -0.51 4.01 3.88 2jssA4 GLY 187 HA3 -0.01 0.17 0.38 -0.51 4.01 4.04 2jssA4 VAL 188 H -0.01 1.53 0.42 -0.55 8.24 9.64 2jssA4 VAL 188 HA 0.01 0.16 0.73 -0.75 4.13 4.28 2jssA4 VAL 188 HB -0.01 0.01 -0.07 -0.04 2.12 2.01 2jssA4 VAL 188 HG13 -0.01 0.04 -0.03 -0.04 0.97 0.92 2jssA4 VAL 188 HG23 0.00 -0.00 0.06 -0.04 0.95 0.97 2jssA4 LEU 189 H -0.00 0.06 0.03 -0.55 8.37 7.91 2jssA4 LEU 189 HA 0.00 0.15 0.62 -0.75 4.35 4.37 2jssA4 LEU 189 HB2 -0.01 0.00 0.03 -0.04 1.64 1.62 2jssA4 LEU 189 HB3 -0.02 0.05 0.02 -0.04 1.64 1.66 2jssA4 LEU 189 HG -0.02 -0.05 0.06 -0.04 1.64 1.58 2jssA4 LEU 189 HD13 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2jssA4 LEU 189 HD23 -0.03 0.02 -0.02 -0.04 0.89 0.82 2jssA4 PRO 190 HA 0.00 0.19 0.46 -0.51 4.44 4.59 2jssA4 PRO 190 HB2 0.02 0.06 -0.00 -0.04 2.28 2.31 2jssA4 PRO 190 HB3 0.00 0.02 0.02 -0.04 2.02 2.02 2jssA4 PRO 190 HG2 0.03 0.14 -0.11 -0.04 2.03 2.05 2jssA4 PRO 190 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.98 2jssA4 PRO 190 HD2 0.03 0.15 -0.55 -0.04 3.68 3.27 2jssA4 PRO 190 HD3 0.00 -0.00 0.02 -0.04 3.65 3.63 2jssA4 HIS 191 H 0.11 0.10 -0.65 -0.55 8.41 7.42 2jssA4 HIS 191 HA -0.01 0.06 0.38 -0.75 4.63 4.31 2jssA4 HIS 191 HB2 -0.01 0.01 0.05 -0.04 3.26 3.28 2jssA4 HIS 191 HB3 -0.01 0.10 -0.03 -0.04 3.20 3.22 2jssA4 HIS 191 HD2 -0.01 0.00 0.05 -0.04 6.97 6.97 2jssA4 HIS 191 HE1 -0.00 -0.02 -0.03 -0.04 7.75 7.65 2jssA4 ILE 192 H 0.01 0.20 -0.49 -0.55 8.25 7.41 2jssA4 ILE 192 HA -0.18 0.19 0.58 -0.75 4.18 4.02 2jssA4 ILE 192 HB -0.02 0.06 0.05 -0.04 1.89 1.93 2jssA4 ILE 192 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 2jssA4 ILE 192 HG13 0.01 -0.02 -0.02 -0.04 1.21 1.14 2jssA4 ILE 192 HG23 -0.05 -0.01 0.02 -0.04 0.93 0.85 2jssA4 ILE 192 HD13 -0.12 0.01 -0.29 -0.04 0.88 0.44