============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 7 1.000 2.939 23.192 -0.943 -99.200 -91.000 TYR 11 0.840 13.637 9.204 0.993 -99.200 -91.000 TYR 18 0.840 7.856 17.433 -5.198 -99.200 -91.000 PHE 19 1.000 4.603 26.554 -9.142 -99.200 -91.000 HIS 23 0.900 3.760 19.295 -8.234 -99.200 -91.000 HIS 27 0.900 8.258 13.321 -4.487 -99.200 -91.000 HIS 31 0.900 11.098 10.309 -1.683 -99.200 -91.000 TYR 37 0.840 10.059 1.141 8.071 -99.200 -91.000 PHE 41 1.000 12.151 -14.307 16.263 -99.200 -91.000 PHE 48 1.000 9.964 -7.248 6.533 -99.200 -91.000 HIS 57 0.900 8.914 -10.554 9.271 -99.200 -91.000 HIS 61 0.900 9.889 -13.600 13.367 -99.200 -91.000 PHE 67 1.000 -6.247 -9.157 9.200 -99.200 -91.000 PHE 76 1.000 -6.996 -17.862 7.647 -99.200 -91.000 HIS 81 0.900 -1.655 -15.126 3.209 -99.200 -91.000 HIS 85 0.900 -10.540 -19.779 5.280 -99.200 -91.000 HIS 89 0.900 -15.191 -21.544 5.250 -99.200 -91.000 PHE 95 1.000 -7.458 -15.596 -9.247 -99.200 -91.000 TRP 99 1.040 -3.433 -22.946 -21.302 -99.200 -91.000 TRP6 99 1.020 -1.877 -24.240 -22.590 -99.200 -91.000 PHE 106 1.000 -7.310 -24.079 -11.331 -99.200 -91.000 HIS 115 0.900 -5.204 -25.923 -15.182 -99.200 -91.000 HIS 116 0.900 -2.889 -20.493 -17.145 -99.200 -91.000 HIS 119 0.900 -4.114 -26.260 -20.023 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpaA3 ALA 1 HA -0.05 -0.01 0.19 -0.75 4.34 3.71 2jpaA3 ALA 1 HB3 -0.03 0.02 0.05 -0.04 1.41 1.42 2jpaA3 SER 2 H -0.01 0.28 0.12 -0.55 8.46 8.29 2jpaA3 SER 2 HA -0.02 0.13 0.40 -0.75 4.49 4.25 2jpaA3 SER 2 HB2 0.01 0.02 0.07 -0.04 3.95 4.00 2jpaA3 SER 2 HB3 -0.00 0.03 0.12 -0.04 3.93 4.03 2jpaA3 GLU 3 H -0.01 0.12 -0.30 -0.55 8.60 7.87 2jpaA3 GLU 3 HA 0.13 0.16 0.55 -0.75 4.29 4.38 2jpaA3 GLU 3 HB2 0.02 -0.13 0.19 -0.04 2.09 2.13 2jpaA3 GLU 3 HB3 0.01 0.05 0.07 -0.04 1.99 2.08 2jpaA3 GLU 3 HG2 -0.05 -0.14 -0.08 -0.04 2.34 2.02 2jpaA3 GLU 3 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 2jpaA3 LYS 4 H -0.06 0.46 -0.61 -0.55 8.42 7.65 2jpaA3 LYS 4 HA -0.27 0.19 0.98 -0.75 4.32 4.46 2jpaA3 LYS 4 HB2 -0.22 -0.15 0.06 -0.04 1.87 1.52 2jpaA3 LYS 4 HB3 -0.22 0.19 0.28 -0.04 1.79 1.99 2jpaA3 LYS 4 HG2 -1.36 0.06 -0.03 -0.04 1.46 0.08 2jpaA3 LYS 4 HG3 -0.77 -0.08 0.03 -0.04 1.46 0.61 2jpaA3 LYS 4 HD2 -0.17 -0.03 0.01 -0.04 1.69 1.46 2jpaA3 LYS 4 HD3 -0.16 -0.05 0.04 -0.04 1.68 1.47 2jpaA3 LYS 4 HE2 -0.00 -0.04 0.04 -0.04 2.99 2.95 2jpaA3 LYS 4 HE3 -0.11 0.05 0.11 -0.04 2.99 3.00 2jpaA3 ARG 5 H 0.02 0.26 -0.02 -0.55 8.46 8.16 2jpaA3 ARG 5 HA -0.04 0.11 0.58 -0.75 4.34 4.23 2jpaA3 ARG 5 HB2 -0.22 0.04 -0.04 -0.04 1.90 1.64 2jpaA3 ARG 5 HB3 -0.08 0.03 0.09 -0.04 1.80 1.80 2jpaA3 ARG 5 HG2 -0.10 -0.01 -0.09 -0.04 1.67 1.43 2jpaA3 ARG 5 HG3 -0.07 -0.02 -0.59 -0.04 1.67 0.94 2jpaA3 ARG 5 HD2 0.03 0.11 -0.03 -0.04 3.22 3.29 2jpaA3 ARG 5 HD3 -0.29 -0.10 -0.23 -0.04 3.22 2.56 2jpaA3 PRO 6 HA 0.17 0.16 0.50 -0.51 4.44 4.76 2jpaA3 PRO 6 HB2 0.00 0.04 0.08 -0.04 2.28 2.36 2jpaA3 PRO 6 HB3 0.06 0.00 0.14 -0.04 2.02 2.18 2jpaA3 PRO 6 HG2 -0.06 0.02 0.15 -0.04 2.03 2.09 2jpaA3 PRO 6 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 2jpaA3 PRO 6 HD2 -0.04 0.10 0.22 -0.04 3.68 3.91 2jpaA3 PRO 6 HD3 0.11 0.12 0.18 -0.04 3.65 4.02 2jpaA3 PHE 7 H 0.31 0.57 0.30 -0.55 8.34 8.97 2jpaA3 PHE 7 HA 0.10 0.20 0.79 -0.75 4.62 4.96 2jpaA3 PHE 7 HB2 0.25 -0.15 -0.14 -0.04 3.15 3.07 2jpaA3 PHE 7 HB3 0.16 -0.01 0.05 -0.04 3.06 3.22 2jpaA3 PHE 7 HD2 0.09 -0.01 -0.23 -0.04 7.28 7.09 2jpaA3 PHE 7 HE2 -0.00 0.04 -0.07 -0.04 7.38 7.31 2jpaA3 PHE 7 HZ -0.00 -0.00 -0.02 -0.04 7.32 7.25 2jpaA3 MET 8 H 0.35 0.21 0.13 -0.55 8.47 8.62 2jpaA3 MET 8 HA 0.23 0.17 0.63 -0.75 4.52 4.79 2jpaA3 MET 8 HB2 0.14 -0.10 -0.05 -0.04 2.15 2.10 2jpaA3 MET 8 HB3 0.13 0.15 0.05 -0.04 2.03 2.32 2jpaA3 MET 8 HG2 0.10 0.17 0.10 -0.04 2.63 2.96 2jpaA3 MET 8 HG3 0.10 -0.12 -0.39 -0.04 2.56 2.11 2jpaA3 MET 8 HE3 0.05 0.01 0.05 -0.04 2.10 2.17 2jpaA3 CYS 9 H 0.25 0.18 -0.25 -0.55 8.50 8.12 2jpaA3 CYS 9 HA 0.26 0.11 0.72 -0.75 4.58 4.91 2jpaA3 CYS 9 HB2 0.58 -0.01 -0.03 -0.04 2.97 3.46 2jpaA3 CYS 9 HB3 0.34 0.03 0.06 -0.04 2.97 3.35 2jpaA3 ALA 10 H 0.15 0.13 0.11 -0.55 8.40 8.24 2jpaA3 ALA 10 HA 0.08 0.16 0.45 -0.75 4.34 4.28 2jpaA3 ALA 10 HB3 0.07 0.01 0.06 -0.04 1.41 1.50 2jpaA3 TYR 11 H 0.14 -0.08 -0.29 -0.55 8.29 7.51 2jpaA3 TYR 11 HA -0.14 0.18 0.55 -0.75 4.56 4.40 2jpaA3 TYR 11 HB2 -0.53 -0.03 0.01 -0.04 3.06 2.48 2jpaA3 TYR 11 HB3 -0.82 -0.06 -0.08 -0.04 2.98 1.97 2jpaA3 TYR 11 HD2 -0.29 -0.01 -0.27 -0.04 7.15 6.55 2jpaA3 TYR 11 HE2 -0.02 0.09 -0.10 -0.04 6.85 6.77 2jpaA3 PRO 12 HA -0.11 0.13 0.31 -0.51 4.44 4.25 2jpaA3 PRO 12 HB2 -0.19 0.03 -0.00 -0.04 2.28 2.07 2jpaA3 PRO 12 HB3 -0.17 0.04 0.10 -0.04 2.02 1.96 2jpaA3 PRO 12 HG2 -0.66 0.00 0.10 -0.04 2.03 1.44 2jpaA3 PRO 12 HG3 -0.33 0.06 0.09 -0.04 2.03 1.81 2jpaA3 PRO 12 HD2 -1.25 0.07 0.21 -0.04 3.68 2.66 2jpaA3 PRO 12 HD3 -0.31 0.25 0.24 -0.04 3.65 3.78 2jpaA3 GLY 13 H -0.73 0.11 -0.21 -0.55 8.43 7.04 2jpaA3 GLY 13 HA2 0.03 0.17 0.62 -0.51 4.01 4.33 2jpaA3 GLY 13 HA3 0.12 0.01 0.34 -0.51 4.01 3.97 2jpaA3 CYS 14 H 0.11 0.55 -0.26 -0.55 8.50 8.35 2jpaA3 CYS 14 HA 0.26 0.14 0.63 -0.75 4.58 4.86 2jpaA3 CYS 14 HB2 0.57 0.07 -0.22 -0.04 2.97 3.35 2jpaA3 CYS 14 HB3 0.28 0.23 -0.13 -0.04 2.97 3.32 2jpaA3 ASN 15 H 0.11 0.09 0.17 -0.55 8.53 8.35 2jpaA3 ASN 15 HA 0.02 0.18 0.62 -0.75 4.76 4.82 2jpaA3 ASN 15 HB2 -0.06 0.06 0.14 -0.04 2.88 2.98 2jpaA3 ASN 15 HB3 -0.05 -0.00 0.17 -0.04 2.79 2.86 2jpaA3 ASN 15 HD21 -0.13 -0.13 0.12 -0.04 7.03 6.85 2jpaA3 ASN 15 HD22 -0.76 0.61 0.14 -0.04 7.74 7.68 2jpaA3 LYS 16 H 0.14 -0.04 -0.10 -0.55 8.42 7.87 2jpaA3 LYS 16 HA 0.19 -0.11 0.29 -0.75 4.32 3.94 2jpaA3 LYS 16 HB2 0.05 0.22 -0.17 -0.04 1.87 1.93 2jpaA3 LYS 16 HB3 0.08 -0.00 0.20 -0.04 1.79 2.03 2jpaA3 LYS 16 HG2 0.11 0.14 -0.05 -0.04 1.46 1.62 2jpaA3 LYS 16 HG3 0.10 -0.05 -0.33 -0.04 1.46 1.13 2jpaA3 LYS 16 HD2 0.03 -0.06 -0.03 -0.04 1.69 1.60 2jpaA3 LYS 16 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 2jpaA3 LYS 16 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.91 2jpaA3 LYS 16 HE3 0.01 -0.08 0.02 -0.04 2.99 2.91 2jpaA3 ARG 17 H -0.08 0.04 -0.30 -0.55 8.46 7.56 2jpaA3 ARG 17 HA 0.10 0.37 1.01 -0.75 4.34 5.07 2jpaA3 ARG 17 HB2 -0.09 -0.05 -0.07 -0.04 1.90 1.65 2jpaA3 ARG 17 HB3 -0.03 0.01 -0.04 -0.04 1.80 1.69 2jpaA3 ARG 17 HG2 0.03 0.03 0.03 -0.04 1.67 1.71 2jpaA3 ARG 17 HG3 0.03 0.13 -0.35 -0.04 1.67 1.44 2jpaA3 ARG 17 HD2 -0.02 -0.06 -0.04 -0.04 3.22 3.06 2jpaA3 ARG 17 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2jpaA3 TYR 18 H 0.23 0.71 0.13 -0.55 8.29 8.81 2jpaA3 TYR 18 HA 0.19 0.14 0.60 -0.75 4.56 4.74 2jpaA3 TYR 18 HB2 0.26 -0.00 -0.23 -0.04 3.06 3.05 2jpaA3 TYR 18 HB3 0.38 -0.13 0.06 -0.04 2.98 3.25 2jpaA3 TYR 18 HD2 -0.27 -0.10 -0.36 -0.04 7.15 6.38 2jpaA3 TYR 18 HE2 -0.36 -0.06 -0.05 -0.04 6.85 6.34 2jpaA3 PHE 19 H 1.12 0.05 0.15 -0.55 8.34 9.11 2jpaA3 PHE 19 HA 0.19 0.27 0.74 -0.75 4.62 5.06 2jpaA3 PHE 19 HB2 0.13 0.02 -0.11 -0.04 3.15 3.15 2jpaA3 PHE 19 HB3 0.07 -0.04 0.00 -0.04 3.06 3.05 2jpaA3 PHE 19 HD2 0.03 -0.00 -0.08 -0.04 7.28 7.18 2jpaA3 PHE 19 HE2 0.01 0.01 -0.04 -0.04 7.38 7.32 2jpaA3 PHE 19 HZ 0.01 0.02 -0.02 -0.04 7.32 7.29 2jpaA3 LYS 20 H 0.14 -0.04 0.14 -0.55 8.42 8.12 2jpaA3 LYS 20 HA -0.09 0.44 1.06 -0.75 4.32 4.98 2jpaA3 LYS 20 HB2 -0.70 0.09 -0.05 -0.04 1.87 1.16 2jpaA3 LYS 20 HB3 -0.52 -0.24 0.11 -0.04 1.79 1.10 2jpaA3 LYS 20 HG2 -0.15 0.00 0.02 -0.04 1.46 1.29 2jpaA3 LYS 20 HG3 -0.14 -0.18 0.03 -0.04 1.46 1.13 2jpaA3 LYS 20 HD2 -0.11 -0.01 -0.04 -0.04 1.69 1.48 2jpaA3 LYS 20 HD3 -0.18 0.19 -0.05 -0.04 1.68 1.60 2jpaA3 LYS 20 HE2 -0.26 0.02 -0.07 -0.04 2.99 2.64 2jpaA3 LYS 20 HE3 -0.13 -0.03 -0.02 -0.04 2.99 2.77 2jpaA3 LEU 21 H -0.10 0.74 0.30 -0.55 8.37 8.77 2jpaA3 LEU 21 HA -1.49 0.10 0.39 -0.75 4.35 2.59 2jpaA3 LEU 21 HB2 -0.15 0.13 0.19 -0.04 1.64 1.77 2jpaA3 LEU 21 HB3 -0.15 -0.10 0.21 -0.04 1.64 1.57 2jpaA3 LEU 21 HG -0.18 -0.04 -0.21 -0.04 1.64 1.17 2jpaA3 LEU 21 HD13 -0.21 0.01 0.03 -0.04 0.93 0.72 2jpaA3 LEU 21 HD23 0.00 0.01 0.00 -0.04 0.89 0.87 2jpaA3 SER 22 H -0.14 0.16 -0.03 -0.55 8.46 7.90 2jpaA3 SER 22 HA -0.09 0.13 0.43 -0.75 4.49 4.21 2jpaA3 SER 22 HB2 -0.03 0.06 -0.02 -0.04 3.95 3.93 2jpaA3 SER 22 HB3 -0.05 0.07 0.09 -0.04 3.93 3.99 2jpaA3 HIS 23 H 0.01 0.08 -0.16 -0.55 8.41 7.81 2jpaA3 HIS 23 HA -0.02 0.10 0.43 -0.75 4.63 4.38 2jpaA3 HIS 23 HB2 0.05 0.07 0.12 -0.04 3.26 3.46 2jpaA3 HIS 23 HB3 0.03 -0.00 0.11 -0.04 3.20 3.29 2jpaA3 HIS 23 HD2 0.18 0.27 0.08 -0.04 6.97 7.45 2jpaA3 HIS 23 HE1 0.21 0.11 0.01 -0.04 7.75 8.03 2jpaA3 LEU 24 H 0.08 0.50 -0.31 -0.55 8.37 8.09 2jpaA3 LEU 24 HA -0.69 0.03 0.52 -0.75 4.35 3.45 2jpaA3 LEU 24 HB2 0.08 -0.10 0.03 -0.04 1.64 1.61 2jpaA3 LEU 24 HB3 -0.26 0.18 0.12 -0.04 1.64 1.64 2jpaA3 LEU 24 HG 0.16 -0.04 -0.21 -0.04 1.64 1.51 2jpaA3 LEU 24 HD13 -0.06 0.03 -0.15 -0.04 0.93 0.72 2jpaA3 LEU 24 HD23 -0.37 -0.03 -0.12 -0.04 0.89 0.33 2jpaA3 GLN 25 H -0.14 0.50 -0.04 -0.55 8.47 8.24 2jpaA3 GLN 25 HA -0.09 0.02 0.45 -0.75 4.36 3.99 2jpaA3 GLN 25 HB2 -0.10 0.00 0.14 -0.04 2.15 2.15 2jpaA3 GLN 25 HB3 -0.09 0.01 0.32 -0.04 2.02 2.22 2jpaA3 GLN 25 HG2 -0.05 -0.04 0.01 -0.04 2.40 2.28 2jpaA3 GLN 25 HG3 -0.05 0.03 -0.21 -0.04 2.39 2.12 2jpaA3 GLN 25 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 2jpaA3 GLN 25 HE22 -0.02 -0.01 -0.01 -0.04 7.69 7.61 2jpaA3 MET 26 H -0.06 0.63 -0.16 -0.55 8.47 8.33 2jpaA3 MET 26 HA -0.06 0.04 0.47 -0.75 4.52 4.21 2jpaA3 MET 26 HB2 -0.02 0.09 0.15 -0.04 2.15 2.34 2jpaA3 MET 26 HB3 -0.03 0.04 0.04 -0.04 2.03 2.04 2jpaA3 MET 26 HG2 -0.03 -0.01 0.03 -0.04 2.63 2.58 2jpaA3 MET 26 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.51 2jpaA3 MET 26 HE3 -0.02 0.00 0.00 -0.04 2.10 2.04 2jpaA3 HIS 27 H -0.11 0.45 -0.16 -0.55 8.41 8.05 2jpaA3 HIS 27 HA -0.17 0.00 0.31 -0.75 4.63 4.02 2jpaA3 HIS 27 HB2 -0.42 0.02 0.16 -0.04 3.26 2.98 2jpaA3 HIS 27 HB3 -0.73 0.06 0.26 -0.04 3.20 2.75 2jpaA3 HIS 27 HD2 -0.29 0.01 -0.11 -0.04 6.97 6.53 2jpaA3 HIS 27 HE1 -0.17 0.03 -0.00 -0.04 7.75 7.57 2jpaA3 SER 28 H -0.20 0.70 -0.24 -0.55 8.46 8.17 2jpaA3 SER 28 HA -0.21 -0.07 0.26 -0.75 4.49 3.72 2jpaA3 SER 28 HB2 -0.08 0.22 0.16 -0.04 3.95 4.21 2jpaA3 SER 28 HB3 -0.03 -0.08 0.08 -0.04 3.93 3.86 2jpaA3 ARG 29 H -0.15 0.44 -0.39 -0.55 8.46 7.81 2jpaA3 ARG 29 HA -0.07 -0.03 0.34 -0.75 4.34 3.83 2jpaA3 ARG 29 HB2 -0.07 0.03 0.18 -0.04 1.90 1.99 2jpaA3 ARG 29 HB3 -0.09 0.17 0.14 -0.04 1.80 1.98 2jpaA3 ARG 29 HG2 -0.06 -0.02 -0.10 -0.04 1.67 1.45 2jpaA3 ARG 29 HG3 -0.04 -0.06 0.08 -0.04 1.67 1.61 2jpaA3 ARG 29 HD2 -0.03 -0.05 0.00 -0.04 3.22 3.10 2jpaA3 ARG 29 HD3 -0.04 -0.01 0.03 -0.04 3.22 3.17 2jpaA3 LYS 30 H -0.27 0.46 -0.24 -0.55 8.42 7.81 2jpaA3 LYS 30 HA -0.15 0.00 0.39 -0.75 4.32 3.81 2jpaA3 LYS 30 HB2 -0.19 -0.05 0.11 -0.04 1.87 1.70 2jpaA3 LYS 30 HB3 -0.24 0.03 0.17 -0.04 1.79 1.71 2jpaA3 LYS 30 HG2 -0.36 -0.06 0.06 -0.04 1.46 1.06 2jpaA3 LYS 30 HG3 -0.97 0.02 0.02 -0.04 1.46 0.49 2jpaA3 LYS 30 HD2 -0.52 -0.01 -0.37 -0.04 1.69 0.75 2jpaA3 LYS 30 HD3 -0.23 -0.02 -0.04 -0.04 1.68 1.34 2jpaA3 LYS 30 HE2 -0.11 -0.03 0.00 -0.04 2.99 2.80 2jpaA3 LYS 30 HE3 -1.08 -0.03 -0.04 -0.04 2.99 1.81 2jpaA3 HIS 31 H -0.30 0.37 -0.20 -0.55 8.41 7.74 2jpaA3 HIS 31 HA -0.43 0.08 0.47 -0.75 4.63 4.00 2jpaA3 HIS 31 HB2 -0.24 0.17 0.11 -0.04 3.26 3.26 2jpaA3 HIS 31 HB3 -0.47 -0.03 0.01 -0.04 3.20 2.66 2jpaA3 HIS 31 HD2 -0.16 -0.06 -0.04 -0.04 6.97 6.66 2jpaA3 HIS 31 HE1 0.07 0.23 -0.03 -0.04 7.75 7.97 2jpaA3 THR 32 H -0.05 0.40 -0.23 -0.55 8.28 7.85 2jpaA3 THR 32 HA 0.05 0.01 0.44 -0.75 4.39 4.14 2jpaA3 THR 32 HB 0.04 -0.13 0.11 -0.04 4.32 4.29 2jpaA3 THR 32 HG23 -0.01 0.00 0.11 -0.04 1.22 1.28 2jpaA3 GLY 33 H -0.03 0.27 -0.42 -0.55 8.43 7.70 2jpaA3 GLY 33 HA2 0.07 0.25 0.62 -0.51 4.01 4.44 2jpaA3 GLY 33 HA3 0.01 -0.04 0.25 -0.51 4.01 3.72 2jpaA3 GLU 34 H -0.05 0.50 -0.26 -0.55 8.60 8.24 2jpaA3 GLU 34 HA 0.01 0.12 0.77 -0.75 4.29 4.44 2jpaA3 GLU 34 HB2 -0.40 0.01 0.18 -0.04 2.09 1.84 2jpaA3 GLU 34 HB3 -0.07 -0.03 0.20 -0.04 1.99 2.05 2jpaA3 GLU 34 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.25 2jpaA3 GLU 34 HG3 -0.10 0.10 0.01 -0.04 2.34 2.31 2jpaA3 LYS 35 H 0.04 0.20 -0.31 -0.55 8.42 7.80 2jpaA3 LYS 35 HA 0.07 0.17 0.91 -0.75 4.32 4.71 2jpaA3 LYS 35 HB2 0.22 -0.04 0.04 -0.04 1.87 2.05 2jpaA3 LYS 35 HB3 0.04 -0.03 0.22 -0.04 1.79 1.98 2jpaA3 LYS 35 HG2 -0.21 0.07 -0.02 -0.04 1.46 1.26 2jpaA3 LYS 35 HG3 -0.01 0.02 0.09 -0.04 1.46 1.51 2jpaA3 LYS 35 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.63 2jpaA3 LYS 35 HD3 0.07 -0.03 0.02 -0.04 1.68 1.69 2jpaA3 LYS 35 HE2 0.08 -0.04 0.01 -0.04 2.99 3.00 2jpaA3 LYS 35 HE3 0.10 0.00 0.05 -0.04 2.99 3.10 2jpaA3 PRO 36 HA -0.01 0.06 0.37 -0.51 4.44 4.35 2jpaA3 PRO 36 HB2 -0.00 0.04 0.10 -0.04 2.28 2.38 2jpaA3 PRO 36 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 2jpaA3 PRO 36 HG2 -0.05 -0.02 -0.02 -0.04 2.03 1.89 2jpaA3 PRO 36 HG3 -0.01 0.01 0.02 -0.04 2.03 2.01 2jpaA3 PRO 36 HD2 -0.02 0.08 0.15 -0.04 3.68 3.84 2jpaA3 PRO 36 HD3 0.02 0.17 -0.33 -0.04 3.65 3.46 2jpaA3 TYR 37 H 0.23 0.57 0.22 -0.55 8.29 8.76 2jpaA3 TYR 37 HA 0.08 0.21 0.73 -0.75 4.56 4.83 2jpaA3 TYR 37 HB2 0.19 -0.13 -0.13 -0.04 3.06 2.96 2jpaA3 TYR 37 HB3 0.11 0.01 0.09 -0.04 2.98 3.15 2jpaA3 TYR 37 HD2 0.10 -0.06 -0.31 -0.04 7.15 6.84 2jpaA3 TYR 37 HE2 0.06 0.04 -0.09 -0.04 6.85 6.81 2jpaA3 GLN 38 H 0.26 0.24 0.17 -0.55 8.47 8.59 2jpaA3 GLN 38 HA 0.23 0.20 0.85 -0.75 4.36 4.89 2jpaA3 GLN 38 HB2 0.12 0.11 0.00 -0.04 2.15 2.33 2jpaA3 GLN 38 HB3 0.09 0.01 -0.08 -0.04 2.02 2.00 2jpaA3 GLN 38 HG2 0.10 -0.05 -0.05 -0.04 2.40 2.35 2jpaA3 GLN 38 HG3 0.13 -0.04 -0.22 -0.04 2.39 2.21 2jpaA3 GLN 38 HE21 0.11 0.62 -0.04 -0.04 6.97 7.62 2jpaA3 GLN 38 HE22 0.06 -0.08 -0.03 -0.04 7.69 7.60 2jpaA3 CYS 39 H 0.29 0.75 0.17 -0.55 8.50 9.17 2jpaA3 CYS 39 HA 0.27 0.04 0.58 -0.75 4.58 4.72 2jpaA3 CYS 39 HB2 0.50 0.07 0.09 -0.04 2.97 3.59 2jpaA3 CYS 39 HB3 0.33 -0.11 0.13 -0.04 2.97 3.28 2jpaA3 ASP 40 H 0.18 0.11 0.18 -0.55 8.40 8.33 2jpaA3 ASP 40 HA 0.10 0.22 0.62 -0.75 4.63 4.82 2jpaA3 ASP 40 HB2 0.09 0.05 0.08 -0.04 2.71 2.90 2jpaA3 ASP 40 HB3 0.11 -0.02 0.07 -0.04 2.70 2.82 2jpaA3 PHE 41 H 0.26 -0.03 -0.12 -0.55 8.34 7.90 2jpaA3 PHE 41 HA -0.07 0.14 0.58 -0.75 4.62 4.51 2jpaA3 PHE 41 HB2 -0.24 0.03 0.13 -0.04 3.15 3.02 2jpaA3 PHE 41 HB3 -0.31 -0.08 0.15 -0.04 3.06 2.79 2jpaA3 PHE 41 HD2 -0.28 -0.02 -0.08 -0.04 7.28 6.85 2jpaA3 PHE 41 HE2 -0.07 0.08 -0.03 -0.04 7.38 7.32 2jpaA3 PHE 41 HZ -0.03 0.07 0.00 -0.04 7.32 7.32 2jpaA3 LYS 42 H -0.20 0.27 0.23 -0.55 8.42 8.17 2jpaA3 LYS 42 HA -0.02 0.13 0.24 -0.75 4.32 3.91 2jpaA3 LYS 42 HB2 -0.16 -0.01 0.06 -0.04 1.87 1.72 2jpaA3 LYS 42 HB3 -0.07 0.04 0.10 -0.04 1.79 1.83 2jpaA3 LYS 42 HG2 -0.09 0.00 0.16 -0.04 1.46 1.50 2jpaA3 LYS 42 HG3 -0.06 0.00 0.06 -0.04 1.46 1.43 2jpaA3 LYS 42 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2jpaA3 LYS 42 HD3 0.00 -0.02 -0.15 -0.04 1.68 1.47 2jpaA3 LYS 42 HE2 0.00 0.14 0.12 -0.04 2.99 3.21 2jpaA3 LYS 42 HE3 -0.00 -0.05 0.04 -0.04 2.99 2.94 2jpaA3 ASP 43 H -0.44 -0.01 -0.46 -0.55 8.40 6.94 2jpaA3 ASP 43 HA -0.05 0.19 0.61 -0.75 4.63 4.63 2jpaA3 ASP 43 HB2 -0.15 -0.03 -0.04 -0.04 2.71 2.45 2jpaA3 ASP 43 HB3 0.01 0.05 0.10 -0.04 2.70 2.82 2jpaA3 CYS 44 H 0.13 0.32 -0.41 -0.55 8.50 8.00 2jpaA3 CYS 44 HA 0.22 0.21 0.83 -0.75 4.58 5.08 2jpaA3 CYS 44 HB2 0.47 0.03 -0.04 -0.04 2.97 3.39 2jpaA3 CYS 44 HB3 0.38 0.00 0.18 -0.04 2.97 3.48 2jpaA3 GLU 45 H 0.19 0.38 0.12 -0.55 8.60 8.74 2jpaA3 GLU 45 HA 0.12 0.13 0.26 -0.75 4.29 4.04 2jpaA3 GLU 45 HB2 0.05 0.16 -0.19 -0.04 2.09 2.08 2jpaA3 GLU 45 HB3 0.05 -0.03 0.16 -0.04 1.99 2.13 2jpaA3 GLU 45 HG2 0.05 -0.05 -0.14 -0.04 2.34 2.16 2jpaA3 GLU 45 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 2jpaA3 ARG 46 H 0.17 -0.10 -0.26 -0.55 8.46 7.72 2jpaA3 ARG 46 HA -0.07 0.16 0.49 -0.75 4.34 4.16 2jpaA3 ARG 46 HB2 -0.02 -0.12 0.02 -0.04 1.90 1.74 2jpaA3 ARG 46 HB3 -0.41 0.06 -0.04 -0.04 1.80 1.37 2jpaA3 ARG 46 HG2 -0.00 -0.03 -0.00 -0.04 1.67 1.59 2jpaA3 ARG 46 HG3 -0.10 0.03 0.04 -0.04 1.67 1.59 2jpaA3 ARG 46 HD2 0.01 0.09 -0.09 -0.04 3.22 3.19 2jpaA3 ARG 46 HD3 0.11 -0.07 -0.16 -0.04 3.22 3.06 2jpaA3 ARG 47 H -0.33 0.17 0.22 -0.55 8.46 7.97 2jpaA3 ARG 47 HA -0.07 0.20 1.11 -0.75 4.34 4.82 2jpaA3 ARG 47 HB2 -0.14 -0.06 0.14 -0.04 1.90 1.80 2jpaA3 ARG 47 HB3 -0.10 0.06 0.04 -0.04 1.80 1.77 2jpaA3 ARG 47 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.57 2jpaA3 ARG 47 HG3 0.01 0.10 0.02 -0.04 1.67 1.76 2jpaA3 ARG 47 HD2 -0.00 0.02 -0.47 -0.04 3.22 2.73 2jpaA3 ARG 47 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.11 2jpaA3 PHE 48 H 0.10 0.74 0.26 -0.55 8.34 8.89 2jpaA3 PHE 48 HA 0.04 0.17 0.85 -0.75 4.62 4.92 2jpaA3 PHE 48 HB2 0.15 0.01 -0.11 -0.04 3.15 3.16 2jpaA3 PHE 48 HB3 0.08 -0.14 0.03 -0.04 3.06 2.99 2jpaA3 PHE 48 HD2 0.03 -0.03 -0.26 -0.04 7.28 6.98 2jpaA3 PHE 48 HE2 -0.17 -0.01 -0.16 -0.04 7.38 6.99 2jpaA3 PHE 48 HZ -1.00 0.00 -0.10 -0.04 7.32 6.18 2jpaA3 SER 49 H 0.21 0.05 0.20 -0.55 8.46 8.38 2jpaA3 SER 49 HA 0.12 0.24 0.83 -0.75 4.49 4.94 2jpaA3 SER 49 HB2 0.06 0.26 0.17 -0.04 3.95 4.40 2jpaA3 SER 49 HB3 0.05 0.01 0.06 -0.04 3.93 4.01 2jpaA3 ARG 50 H 0.24 -0.06 0.17 -0.55 8.46 8.26 2jpaA3 ARG 50 HA 0.30 0.49 0.95 -0.75 4.34 5.33 2jpaA3 ARG 50 HB2 0.09 -0.01 0.05 -0.04 1.90 1.99 2jpaA3 ARG 50 HB3 0.04 -0.26 0.01 -0.04 1.80 1.55 2jpaA3 ARG 50 HG2 0.09 0.00 0.09 -0.04 1.67 1.81 2jpaA3 ARG 50 HG3 0.09 0.23 -0.21 -0.04 1.67 1.74 2jpaA3 ARG 50 HD2 0.03 -0.10 -0.00 -0.04 3.22 3.11 2jpaA3 ARG 50 HD3 0.03 0.07 -0.05 -0.04 3.22 3.23 2jpaA3 SER 51 H -0.01 0.34 0.18 -0.55 8.46 8.43 2jpaA3 SER 51 HA -1.02 0.12 0.35 -0.75 4.49 3.19 2jpaA3 SER 51 HB2 -0.31 0.15 0.15 -0.04 3.95 3.89 2jpaA3 SER 51 HB3 -0.13 -0.02 0.14 -0.04 3.93 3.87 2jpaA3 ASP 52 H -0.08 0.14 -0.09 -0.55 8.40 7.83 2jpaA3 ASP 52 HA -0.08 0.12 0.46 -0.75 4.63 4.37 2jpaA3 ASP 52 HB2 -0.03 0.04 0.05 -0.04 2.71 2.73 2jpaA3 ASP 52 HB3 -0.03 0.07 0.09 -0.04 2.70 2.79 2jpaA3 GLN 53 H -0.03 0.07 -0.40 -0.55 8.47 7.57 2jpaA3 GLN 53 HA -0.01 0.07 0.44 -0.75 4.36 4.11 2jpaA3 GLN 53 HB2 0.10 -0.05 0.17 -0.04 2.15 2.33 2jpaA3 GLN 53 HB3 0.23 0.05 0.15 -0.04 2.02 2.41 2jpaA3 GLN 53 HG2 0.29 0.04 0.05 -0.04 2.40 2.75 2jpaA3 GLN 53 HG3 0.12 0.03 0.07 -0.04 2.39 2.57 2jpaA3 GLN 53 HE21 0.23 0.05 0.04 -0.04 6.97 7.24 2jpaA3 GLN 53 HE22 0.07 0.08 0.09 -0.04 7.69 7.88 2jpaA3 LEU 54 H -0.16 0.48 -0.15 -0.55 8.37 8.00 2jpaA3 LEU 54 HA -1.17 0.03 0.36 -0.75 4.35 2.83 2jpaA3 LEU 54 HB2 -0.04 -0.03 -0.05 -0.04 1.64 1.47 2jpaA3 LEU 54 HB3 -0.30 0.13 0.13 -0.04 1.64 1.56 2jpaA3 LEU 54 HG -0.12 0.01 -0.27 -0.04 1.64 1.22 2jpaA3 LEU 54 HD13 0.05 -0.04 -0.19 -0.04 0.93 0.71 2jpaA3 LEU 54 HD23 0.04 0.00 -0.07 -0.04 0.89 0.83 2jpaA3 LYS 55 H -0.20 0.65 -0.02 -0.55 8.42 8.30 2jpaA3 LYS 55 HA -0.12 0.02 0.41 -0.75 4.32 3.88 2jpaA3 LYS 55 HB2 -0.10 -0.02 0.20 -0.04 1.87 1.91 2jpaA3 LYS 55 HB3 -0.08 0.00 0.02 -0.04 1.79 1.70 2jpaA3 LYS 55 HG2 -0.09 -0.02 0.04 -0.04 1.46 1.36 2jpaA3 LYS 55 HG3 -0.14 0.10 0.06 -0.04 1.46 1.44 2jpaA3 LYS 55 HD2 -0.05 0.01 -0.00 -0.04 1.69 1.60 2jpaA3 LYS 55 HD3 -0.06 0.01 -0.02 -0.04 1.68 1.56 2jpaA3 LYS 55 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2jpaA3 LYS 55 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.88 2jpaA3 ARG 56 H -0.12 0.62 -0.16 -0.55 8.46 8.25 2jpaA3 ARG 56 HA -0.05 0.06 0.52 -0.75 4.34 4.12 2jpaA3 ARG 56 HB2 -0.04 -0.01 0.17 -0.04 1.90 1.97 2jpaA3 ARG 56 HB3 -0.07 0.09 0.23 -0.04 1.80 2.01 2jpaA3 ARG 56 HG2 -0.04 0.02 -0.04 -0.04 1.67 1.56 2jpaA3 ARG 56 HG3 -0.05 -0.08 0.09 -0.04 1.67 1.59 2jpaA3 ARG 56 HD2 -0.01 0.08 0.00 -0.04 3.22 3.25 2jpaA3 ARG 56 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2jpaA3 HIS 57 H -0.20 0.53 -0.15 -0.55 8.41 8.03 2jpaA3 HIS 57 HA -0.16 -0.00 0.32 -0.75 4.63 4.04 2jpaA3 HIS 57 HB2 -0.44 -0.00 0.11 -0.04 3.26 2.89 2jpaA3 HIS 57 HB3 -0.96 0.09 0.24 -0.04 3.20 2.53 2jpaA3 HIS 57 HD2 -0.25 0.02 -0.07 -0.04 6.97 6.63 2jpaA3 HIS 57 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72 2jpaA3 GLN 58 H -0.29 0.72 -0.12 -0.55 8.47 8.23 2jpaA3 GLN 58 HA -0.37 -0.08 0.37 -0.75 4.36 3.53 2jpaA3 GLN 58 HB2 -0.14 0.20 0.20 -0.04 2.15 2.37 2jpaA3 GLN 58 HB3 -0.10 -0.04 0.04 -0.04 2.02 1.87 2jpaA3 GLN 58 HG2 -0.04 0.01 0.07 -0.04 2.40 2.39 2jpaA3 GLN 58 HG3 -0.04 0.01 0.02 -0.04 2.39 2.34 2jpaA3 GLN 58 HE21 0.21 -0.07 0.09 -0.04 6.97 7.16 2jpaA3 GLN 58 HE22 0.15 0.01 0.06 -0.04 7.69 7.87 2jpaA3 ARG 59 H -0.20 0.49 -0.50 -0.55 8.46 7.69 2jpaA3 ARG 59 HA -0.11 -0.09 0.47 -0.75 4.34 3.85 2jpaA3 ARG 59 HB2 -0.08 0.10 0.17 -0.04 1.90 2.05 2jpaA3 ARG 59 HB3 -0.04 0.10 0.14 -0.04 1.80 1.95 2jpaA3 ARG 59 HG2 -0.05 -0.08 0.15 -0.04 1.67 1.65 2jpaA3 ARG 59 HG3 -0.08 0.17 0.25 -0.04 1.67 1.98 2jpaA3 ARG 59 HD2 0.03 0.04 0.26 -0.04 3.22 3.51 2jpaA3 ARG 59 HD3 0.07 -0.03 0.23 -0.04 3.22 3.45 2jpaA3 ARG 60 H -0.36 0.58 -0.21 -0.55 8.46 7.92 2jpaA3 ARG 60 HA -0.19 0.01 0.39 -0.75 4.34 3.81 2jpaA3 ARG 60 HB2 -0.27 -0.04 0.15 -0.04 1.90 1.70 2jpaA3 ARG 60 HB3 -0.85 0.08 0.13 -0.04 1.80 1.11 2jpaA3 ARG 60 HG2 -0.46 0.01 -0.21 -0.04 1.67 0.96 2jpaA3 ARG 60 HG3 -0.16 -0.02 0.04 -0.04 1.67 1.48 2jpaA3 ARG 60 HD2 -0.03 -0.02 0.02 -0.04 3.22 3.15 2jpaA3 ARG 60 HD3 -0.34 -0.04 -0.03 -0.04 3.22 2.77 2jpaA3 HIS 61 H -0.45 0.29 -0.21 -0.55 8.41 7.49 2jpaA3 HIS 61 HA -0.41 0.16 0.69 -0.75 4.63 4.31 2jpaA3 HIS 61 HB2 -0.40 0.02 0.14 -0.04 3.26 2.99 2jpaA3 HIS 61 HB3 -0.91 -0.02 0.04 -0.04 3.20 2.26 2jpaA3 HIS 61 HD2 -0.24 -0.07 0.03 -0.04 6.97 6.64 2jpaA3 HIS 61 HE1 -0.03 0.06 -0.08 -0.04 7.75 7.66 2jpaA3 THR 62 H -0.12 0.64 0.20 -0.55 8.28 8.45 2jpaA3 THR 62 HA -0.02 0.06 0.50 -0.75 4.39 4.18 2jpaA3 THR 62 HB -0.04 -0.02 0.06 -0.04 4.32 4.28 2jpaA3 THR 62 HG23 -0.03 -0.00 0.03 -0.04 1.22 1.18 2jpaA3 GLY 63 H -0.09 0.42 -0.21 -0.55 8.43 8.01 2jpaA3 GLY 63 HA2 -0.05 0.07 0.18 -0.51 4.01 3.70 2jpaA3 GLY 63 HA3 -0.03 0.10 0.42 -0.51 4.01 3.99 2jpaA3 VAL 64 H -0.05 0.00 -0.31 -0.55 8.24 7.32 2jpaA3 VAL 64 HA -0.04 0.07 0.43 -0.75 4.13 3.83 2jpaA3 VAL 64 HB -0.05 -0.00 -0.03 -0.04 2.12 2.00 2jpaA3 VAL 64 HG13 -0.04 0.01 -0.08 -0.04 0.97 0.82 2jpaA3 VAL 64 HG23 -0.05 -0.02 0.07 -0.04 0.95 0.90 2jpaA3 LYS 65 H -0.04 0.24 0.05 -0.55 8.42 8.11 2jpaA3 LYS 65 HA 0.04 0.12 0.67 -0.75 4.32 4.39 2jpaA3 LYS 65 HB2 -0.04 0.05 -0.02 -0.04 1.87 1.82 2jpaA3 LYS 65 HB3 -0.00 -0.11 -0.46 -0.04 1.79 1.18 2jpaA3 LYS 65 HG2 -0.03 0.11 -0.22 -0.04 1.46 1.28 2jpaA3 LYS 65 HG3 0.05 -0.22 -0.42 -0.04 1.46 0.84 2jpaA3 LYS 65 HD2 -0.02 0.02 -0.92 -0.04 1.69 0.73 2jpaA3 LYS 65 HD3 -0.03 0.19 -0.26 -0.04 1.68 1.54 2jpaA3 LYS 65 HE2 -0.02 -0.01 -0.09 -0.04 2.99 2.83 2jpaA3 LYS 65 HE3 0.01 -0.13 -0.17 -0.04 2.99 2.65 2jpaA3 PRO 66 HA -0.13 0.11 0.34 -0.51 4.44 4.25 2jpaA3 PRO 66 HB2 -0.43 -0.00 -0.02 -0.04 2.28 1.79 2jpaA3 PRO 66 HB3 -0.20 0.02 0.01 -0.04 2.02 1.81 2jpaA3 PRO 66 HG2 -0.88 -0.04 -0.02 -0.04 2.03 1.06 2jpaA3 PRO 66 HG3 -0.26 0.03 -0.00 -0.04 2.03 1.76 2jpaA3 PRO 66 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 2jpaA3 PRO 66 HD3 -0.08 0.14 -0.35 -0.04 3.65 3.32 2jpaA3 PHE 67 H 0.08 0.45 -0.20 -0.55 8.34 8.10 2jpaA3 PHE 67 HA 0.06 0.11 0.57 -0.75 4.62 4.61 2jpaA3 PHE 67 HB2 0.16 -0.06 -0.08 -0.04 3.15 3.13 2jpaA3 PHE 67 HB3 0.13 -0.03 -0.08 -0.04 3.06 3.04 2jpaA3 PHE 67 HD2 0.04 0.07 -0.25 -0.04 7.28 7.10 2jpaA3 PHE 67 HE2 -0.01 0.13 -0.10 -0.04 7.38 7.36 2jpaA3 PHE 67 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2jpaA3 GLN 68 H 0.08 0.30 0.13 -0.55 8.47 8.44 2jpaA3 GLN 68 HA 0.04 0.25 0.86 -0.75 4.36 4.76 2jpaA3 GLN 68 HB2 -0.01 0.03 -0.09 -0.04 2.15 2.04 2jpaA3 GLN 68 HB3 0.02 -0.05 0.02 -0.04 2.02 1.97 2jpaA3 GLN 68 HG2 0.02 0.03 -0.48 -0.04 2.40 1.94 2jpaA3 GLN 68 HG3 -0.03 0.14 -0.45 -0.04 2.39 2.00 2jpaA3 GLN 68 HE21 -0.04 0.60 0.02 -0.04 6.97 7.50 2jpaA3 GLN 68 HE22 -0.03 -0.09 -0.02 -0.04 7.69 7.51 2jpaA3 CYS 69 H 0.11 0.79 0.22 -0.55 8.50 9.07 2jpaA3 CYS 69 HA 0.23 0.05 0.55 -0.75 4.58 4.65 2jpaA3 CYS 69 HB2 0.50 0.10 0.10 -0.04 2.97 3.63 2jpaA3 CYS 69 HB3 0.23 -0.14 0.17 -0.04 2.97 3.18 2jpaA3 LYS 70 H 0.10 0.17 0.20 -0.55 8.42 8.34 2jpaA3 LYS 70 HA 0.03 0.18 0.50 -0.75 4.32 4.28 2jpaA3 LYS 70 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 2jpaA3 LYS 70 HB3 0.01 0.04 0.13 -0.04 1.79 1.94 2jpaA3 LYS 70 HG2 0.06 0.03 0.08 -0.04 1.46 1.58 2jpaA3 LYS 70 HG3 0.03 -0.00 0.04 -0.04 1.46 1.49 2jpaA3 LYS 70 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.66 2jpaA3 LYS 70 HD3 0.02 0.01 0.02 -0.04 1.68 1.68 2jpaA3 LYS 70 HE2 0.04 -0.03 -0.62 -0.04 2.99 2.34 2jpaA3 LYS 70 HE3 0.05 0.17 -0.11 -0.04 2.99 3.06 2jpaA3 THR 71 H 0.05 -0.10 -0.33 -0.55 8.28 7.35 2jpaA3 THR 71 HA -0.09 0.23 0.64 -0.75 4.39 4.41 2jpaA3 THR 71 HB -0.70 -0.06 0.11 -0.04 4.32 3.62 2jpaA3 THR 71 HG23 -0.43 0.04 0.00 -0.04 1.22 0.79 2jpaA3 CYS 72 H 0.18 0.00 0.05 -0.55 8.50 8.18 2jpaA3 CYS 72 HA 0.08 0.23 0.55 -0.75 4.58 4.69 2jpaA3 CYS 72 HB2 0.15 0.06 0.12 -0.04 2.97 3.26 2jpaA3 CYS 72 HB3 0.38 0.04 0.06 -0.04 2.97 3.41 2jpaA3 GLN 73 H 0.07 0.02 -0.40 -0.55 8.47 7.61 2jpaA3 GLN 73 HA 0.01 0.24 0.24 -0.75 4.36 4.10 2jpaA3 GLN 73 HB2 -0.01 0.12 0.13 -0.04 2.15 2.35 2jpaA3 GLN 73 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 2jpaA3 GLN 73 HG2 0.01 0.03 -0.55 -0.04 2.40 1.85 2jpaA3 GLN 73 HG3 -0.00 -0.04 -0.12 -0.04 2.39 2.19 2jpaA3 GLN 73 HE21 0.00 0.39 -0.40 -0.04 6.97 6.92 2jpaA3 GLN 73 HE22 0.00 0.36 -0.24 -0.04 7.69 7.77 2jpaA3 ARG 74 H 0.00 -0.15 -0.38 -0.55 8.46 7.38 2jpaA3 ARG 74 HA -0.21 0.13 0.41 -0.75 4.34 3.92 2jpaA3 ARG 74 HB2 -0.28 -0.13 0.03 -0.04 1.90 1.48 2jpaA3 ARG 74 HB3 -0.79 0.05 -0.08 -0.04 1.80 0.93 2jpaA3 ARG 74 HG2 -0.15 0.07 -0.00 -0.04 1.67 1.54 2jpaA3 ARG 74 HG3 -0.04 0.04 -0.06 -0.04 1.67 1.56 2jpaA3 ARG 74 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 2jpaA3 ARG 74 HD3 -0.06 -0.06 -0.02 -0.04 3.22 3.05 2jpaA3 LYS 75 H -0.38 0.18 0.18 -0.55 8.42 7.85 2jpaA3 LYS 75 HA -0.18 0.15 0.82 -0.75 4.32 4.35 2jpaA3 LYS 75 HB2 -0.15 -0.05 0.13 -0.04 1.87 1.76 2jpaA3 LYS 75 HB3 -0.09 0.22 -0.01 -0.04 1.79 1.88 2jpaA3 LYS 75 HG2 -0.07 0.00 -0.18 -0.04 1.46 1.17 2jpaA3 LYS 75 HG3 -0.11 0.05 -0.07 -0.04 1.46 1.29 2jpaA3 LYS 75 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 2jpaA3 LYS 75 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.55 2jpaA3 LYS 75 HE2 -0.05 0.18 0.04 -0.04 2.99 3.11 2jpaA3 LYS 75 HE3 -0.05 -0.02 -0.03 -0.04 2.99 2.86 2jpaA3 PHE 76 H 0.09 0.73 0.15 -0.55 8.34 8.76 2jpaA3 PHE 76 HA 0.05 0.19 0.86 -0.75 4.62 4.97 2jpaA3 PHE 76 HB2 0.12 0.06 0.05 -0.04 3.15 3.34 2jpaA3 PHE 76 HB3 0.09 -0.17 0.10 -0.04 3.06 3.03 2jpaA3 PHE 76 HD2 0.02 0.08 -0.05 -0.04 7.28 7.29 2jpaA3 PHE 76 HE2 -0.26 -0.01 -0.07 -0.04 7.38 7.00 2jpaA3 PHE 76 HZ -0.93 0.01 -0.06 -0.04 7.32 6.29 2jpaA3 SER 77 H 0.26 0.17 0.16 -0.55 8.46 8.50 2jpaA3 SER 77 HA 0.25 0.20 0.85 -0.75 4.49 5.03 2jpaA3 SER 77 HB2 0.05 0.05 0.17 -0.04 3.95 4.19 2jpaA3 SER 77 HB3 0.06 0.14 -0.04 -0.04 3.93 4.05 2jpaA3 ARG 78 H 0.12 0.11 -0.05 -0.55 8.46 8.10 2jpaA3 ARG 78 HA -0.28 0.23 0.88 -0.75 4.34 4.42 2jpaA3 ARG 78 HB2 -0.43 -0.03 0.10 -0.04 1.90 1.50 2jpaA3 ARG 78 HB3 -0.45 -0.12 0.05 -0.04 1.80 1.23 2jpaA3 ARG 78 HG2 -0.18 0.03 0.03 -0.04 1.67 1.51 2jpaA3 ARG 78 HG3 -0.08 0.16 -0.47 -0.04 1.67 1.24 2jpaA3 ARG 78 HD2 -0.08 0.10 -0.06 -0.04 3.22 3.13 2jpaA3 ARG 78 HD3 -0.14 -0.01 -0.05 -0.04 3.22 2.97 2jpaA3 SER 79 H -0.89 0.29 0.13 -0.55 8.46 7.44 2jpaA3 SER 79 HA -0.84 0.12 0.38 -0.75 4.49 3.39 2jpaA3 SER 79 HB2 -0.26 0.07 0.03 -0.04 3.95 3.75 2jpaA3 SER 79 HB3 -0.73 0.09 0.09 -0.04 3.93 3.34 2jpaA3 ASP 80 H -0.32 0.10 -0.16 -0.55 8.40 7.47 2jpaA3 ASP 80 HA -0.11 0.14 0.41 -0.75 4.63 4.31 2jpaA3 ASP 80 HB2 -0.08 0.07 0.04 -0.04 2.71 2.70 2jpaA3 ASP 80 HB3 -0.13 0.05 0.09 -0.04 2.70 2.67 2jpaA3 HIS 81 H -0.27 0.10 -0.30 -0.55 8.41 7.39 2jpaA3 HIS 81 HA -0.16 0.11 0.52 -0.75 4.63 4.34 2jpaA3 HIS 81 HB2 -0.16 0.05 0.15 -0.04 3.26 3.25 2jpaA3 HIS 81 HB3 -0.25 0.05 0.03 -0.04 3.20 2.99 2jpaA3 HIS 81 HD2 -0.08 -0.01 -0.14 -0.04 6.97 6.70 2jpaA3 HIS 81 HE1 -0.00 0.06 -0.01 -0.04 7.75 7.75 2jpaA3 LEU 82 H -0.22 0.42 -0.08 -0.55 8.37 7.95 2jpaA3 LEU 82 HA -0.51 0.07 0.45 -0.75 4.35 3.59 2jpaA3 LEU 82 HB2 0.09 0.03 0.03 -0.04 1.64 1.74 2jpaA3 LEU 82 HB3 -0.10 0.03 0.12 -0.04 1.64 1.65 2jpaA3 LEU 82 HG 0.20 -0.06 -0.08 -0.04 1.64 1.67 2jpaA3 LEU 82 HD13 0.37 0.07 -0.38 -0.04 0.93 0.95 2jpaA3 LEU 82 HD23 0.11 0.01 -0.26 -0.04 0.89 0.70 2jpaA3 LYS 83 H -0.11 0.66 -0.08 -0.55 8.42 8.34 2jpaA3 LYS 83 HA -0.01 0.05 0.44 -0.75 4.32 4.04 2jpaA3 LYS 83 HB2 -0.05 0.03 0.12 -0.04 1.87 1.93 2jpaA3 LYS 83 HB3 -0.05 0.04 0.11 -0.04 1.79 1.85 2jpaA3 LYS 83 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 2jpaA3 LYS 83 HG3 -0.01 -0.01 0.07 -0.04 1.46 1.47 2jpaA3 LYS 83 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2jpaA3 LYS 83 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2jpaA3 LYS 83 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 2jpaA3 LYS 83 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2jpaA3 THR 84 H -0.06 0.30 -0.37 -0.55 8.28 7.60 2jpaA3 THR 84 HA 0.00 0.09 0.53 -0.75 4.39 4.26 2jpaA3 THR 84 HB -0.04 0.04 0.30 -0.04 4.32 4.57 2jpaA3 THR 84 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.13 2jpaA3 HIS 85 H -0.11 0.72 -0.03 -0.55 8.41 8.44 2jpaA3 HIS 85 HA -0.12 0.01 0.32 -0.75 4.63 4.08 2jpaA3 HIS 85 HB2 -0.39 -0.02 0.11 -0.04 3.26 2.92 2jpaA3 HIS 85 HB3 -0.54 0.09 0.23 -0.04 3.20 2.94 2jpaA3 HIS 85 HD2 0.16 0.06 -0.09 -0.04 6.97 7.06 2jpaA3 HIS 85 HE1 -0.01 0.02 -0.01 -0.04 7.75 7.71 2jpaA3 THR 86 H -0.05 0.43 -0.42 -0.55 8.28 7.70 2jpaA3 THR 86 HA -0.06 -0.05 0.41 -0.75 4.39 3.94 2jpaA3 THR 86 HB -0.01 0.27 0.19 -0.04 4.32 4.72 2jpaA3 THR 86 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 2jpaA3 ARG 87 H -0.06 0.47 -0.30 -0.55 8.46 8.01 2jpaA3 ARG 87 HA -0.03 -0.04 0.40 -0.75 4.34 3.92 2jpaA3 ARG 87 HB2 -0.01 0.20 0.24 -0.04 1.90 2.29 2jpaA3 ARG 87 HB3 -0.00 0.18 0.21 -0.04 1.80 2.14 2jpaA3 ARG 87 HG2 -0.01 -0.10 0.08 -0.04 1.67 1.60 2jpaA3 ARG 87 HG3 -0.00 0.19 0.19 -0.04 1.67 2.00 2jpaA3 ARG 87 HD2 0.01 0.05 0.05 -0.04 3.22 3.30 2jpaA3 ARG 87 HD3 0.00 -0.09 0.03 -0.04 3.22 3.12 2jpaA3 THR 88 H -0.18 0.34 -0.40 -0.55 8.28 7.50 2jpaA3 THR 88 HA -0.09 0.04 0.45 -0.75 4.39 4.03 2jpaA3 THR 88 HB -0.45 0.24 0.21 -0.04 4.32 4.27 2jpaA3 THR 88 HG23 -0.19 -0.02 -0.04 -0.04 1.22 0.93 2jpaA3 HIS 89 H -0.20 0.36 -0.13 -0.55 8.41 7.90 2jpaA3 HIS 89 HA -0.05 0.09 0.59 -0.75 4.63 4.51 2jpaA3 HIS 89 HB2 -0.11 0.09 0.18 -0.04 3.26 3.38 2jpaA3 HIS 89 HB3 -0.04 -0.02 0.07 -0.04 3.20 3.17 2jpaA3 HIS 89 HD2 -0.06 -0.03 0.01 -0.04 6.97 6.85 2jpaA3 HIS 89 HE1 0.09 0.04 -0.03 -0.04 7.75 7.80 2jpaA3 THR 90 H -0.01 0.33 -0.15 -0.55 8.28 7.90 2jpaA3 THR 90 HA 0.01 0.11 0.57 -0.75 4.39 4.33 2jpaA3 THR 90 HB -0.01 -0.08 0.09 -0.04 4.32 4.28 2jpaA3 THR 90 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 2jpaA3 GLY 91 H -0.02 0.24 -0.38 -0.55 8.43 7.72 2jpaA3 GLY 91 HA2 -0.02 0.02 0.26 -0.51 4.01 3.76 2jpaA3 GLY 91 HA3 -0.01 0.02 0.39 -0.51 4.01 3.90 2jpaA3 GLU 92 H -0.02 0.20 -0.34 -0.55 8.60 7.89 2jpaA3 GLU 92 HA -0.03 0.07 0.37 -0.75 4.29 3.94 2jpaA3 GLU 92 HB2 -0.02 0.06 -0.01 -0.04 2.09 2.08 2jpaA3 GLU 92 HB3 -0.02 -0.08 0.16 -0.04 1.99 2.01 2jpaA3 GLU 92 HG2 -0.03 -0.03 -0.03 -0.04 2.34 2.20 2jpaA3 GLU 92 HG3 -0.04 -0.03 -0.19 -0.04 2.34 2.03 2jpaA3 LYS 93 H -0.04 0.21 0.02 -0.55 8.42 8.07 2jpaA3 LYS 93 HA 0.04 0.12 0.56 -0.75 4.32 4.28 2jpaA3 LYS 93 HB2 -0.06 0.02 -0.02 -0.04 1.87 1.77 2jpaA3 LYS 93 HB3 -0.06 -0.08 -0.67 -0.04 1.79 0.94 2jpaA3 LYS 93 HG2 -0.02 -0.13 -0.38 -0.04 1.46 0.89 2jpaA3 LYS 93 HG3 -0.03 0.10 -0.62 -0.04 1.46 0.86 2jpaA3 LYS 93 HD2 -0.10 -0.00 -0.05 -0.04 1.69 1.49 2jpaA3 LYS 93 HD3 -0.15 0.09 -0.02 -0.04 1.68 1.56 2jpaA3 LYS 93 HE2 -0.07 -0.03 -0.02 -0.04 2.99 2.82 2jpaA3 LYS 93 HE3 -0.05 -0.07 -0.11 -0.04 2.99 2.73 2jpaA3 PRO 94 HA -0.12 0.14 0.47 -0.51 4.44 4.42 2jpaA3 PRO 94 HB2 -0.37 -0.00 -0.00 -0.04 2.28 1.86 2jpaA3 PRO 94 HB3 -0.18 0.02 0.01 -0.04 2.02 1.83 2jpaA3 PRO 94 HG2 -0.96 -0.03 -0.04 -0.04 2.03 0.96 2jpaA3 PRO 94 HG3 -0.26 0.03 -0.02 -0.04 2.03 1.74 2jpaA3 PRO 94 HD2 0.03 0.12 0.25 -0.04 3.68 4.03 2jpaA3 PRO 94 HD3 -0.06 0.14 -0.31 -0.04 3.65 3.37 2jpaA3 PHE 95 H 0.03 0.50 -0.12 -0.55 8.34 8.20 2jpaA3 PHE 95 HA 0.06 0.11 0.44 -0.75 4.62 4.48 2jpaA3 PHE 95 HB2 0.14 -0.07 -0.03 -0.04 3.15 3.16 2jpaA3 PHE 95 HB3 0.09 -0.00 -0.02 -0.04 3.06 3.08 2jpaA3 PHE 95 HD2 0.04 0.09 -0.32 -0.04 7.28 7.05 2jpaA3 PHE 95 HE2 0.01 0.15 -0.13 -0.04 7.38 7.37 2jpaA3 PHE 95 HZ 0.01 0.03 -0.02 -0.04 7.32 7.29 2jpaA3 SER 96 H 0.07 0.43 0.17 -0.55 8.46 8.58 2jpaA3 SER 96 HA 0.10 0.20 0.66 -0.75 4.49 4.69 2jpaA3 SER 96 HB2 0.07 -0.05 0.06 -0.04 3.95 3.99 2jpaA3 SER 96 HB3 0.07 0.08 -0.03 -0.04 3.93 4.01 2jpaA3 CYS 97 H 0.19 0.71 0.20 -0.55 8.50 9.06 2jpaA3 CYS 97 HA 0.51 0.02 0.38 -0.75 4.58 4.74 2jpaA3 CYS 97 HB2 0.40 0.09 0.11 -0.04 2.97 3.53 2jpaA3 CYS 97 HB3 0.37 -0.13 0.12 -0.04 2.97 3.29 2jpaA3 ARG 98 H 0.55 0.10 0.17 -0.55 8.46 8.72 2jpaA3 ARG 98 HA 0.12 0.19 0.55 -0.75 4.34 4.44 2jpaA3 ARG 98 HB2 -0.03 -0.04 0.08 -0.04 1.90 1.87 2jpaA3 ARG 98 HB3 -0.06 0.01 0.08 -0.04 1.80 1.79 2jpaA3 ARG 98 HG2 0.06 -0.02 0.02 -0.04 1.67 1.68 2jpaA3 ARG 98 HG3 0.09 0.05 -0.00 -0.04 1.67 1.76 2jpaA3 ARG 98 HD2 0.27 0.19 -0.07 -0.04 3.22 3.57 2jpaA3 ARG 98 HD3 0.44 -0.06 0.03 -0.04 3.22 3.59 2jpaA3 TRP 99 H 0.50 -0.06 -0.17 -0.55 7.97 7.70 2jpaA3 TRP 99 HA -0.12 0.15 0.50 -0.75 4.62 4.39 2jpaA3 TRP 99 HB2 -0.22 -0.08 -0.01 -0.04 3.23 2.88 2jpaA3 TRP 99 HB3 -0.32 0.05 -0.07 -0.04 3.23 2.84 2jpaA3 TRP 99 HD1 -0.27 -0.19 0.06 -0.04 7.22 6.78 2jpaA3 TRP 99 HE1 -0.51 -0.01 0.04 -0.04 10.20 9.67 2jpaA3 TRP 99 HE3 -0.24 -0.02 0.00 -0.04 7.59 7.29 2jpaA3 TRP 99 HZ2 -0.09 0.03 0.03 -0.04 7.44 7.37 2jpaA3 TRP 99 HZ3 -0.03 0.01 0.01 -0.04 7.13 7.08 2jpaA3 TRP 99 HH2 -0.03 -0.00 0.01 -0.04 7.19 7.13 2jpaA3 PRO 100 HA 0.08 0.14 0.34 -0.51 4.44 4.49 2jpaA3 PRO 100 HB2 0.05 0.04 -0.00 -0.04 2.28 2.32 2jpaA3 PRO 100 HB3 0.02 0.06 0.10 -0.04 2.02 2.17 2jpaA3 PRO 100 HG2 0.07 -0.05 0.13 -0.04 2.03 2.13 2jpaA3 PRO 100 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 2jpaA3 PRO 100 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 2jpaA3 PRO 100 HD3 -0.06 0.26 0.25 -0.04 3.65 4.06 2jpaA3 SER 101 H 0.17 0.13 -0.08 -0.55 8.46 8.13 2jpaA3 SER 101 HA 0.11 0.13 0.48 -0.75 4.49 4.45 2jpaA3 SER 101 HB2 0.12 0.04 0.15 -0.04 3.95 4.22 2jpaA3 SER 101 HB3 0.12 -0.02 0.10 -0.04 3.93 4.08 2jpaA3 CYS 102 H 0.15 0.65 -0.57 -0.55 8.50 8.18 2jpaA3 CYS 102 HA 0.16 0.08 0.44 -0.75 4.58 4.51 2jpaA3 CYS 102 HB2 0.49 0.18 -0.09 -0.04 2.97 3.51 2jpaA3 CYS 102 HB3 0.39 0.06 -0.21 -0.04 2.97 3.16 2jpaA3 GLN 103 H 0.23 0.30 0.06 -0.55 8.47 8.51 2jpaA3 GLN 103 HA 0.13 0.15 0.31 -0.75 4.36 4.19 2jpaA3 GLN 103 HB2 0.06 0.13 0.04 -0.04 2.15 2.34 2jpaA3 GLN 103 HB3 0.05 -0.04 0.20 -0.04 2.02 2.19 2jpaA3 GLN 103 HG2 0.10 0.06 -0.06 -0.04 2.40 2.46 2jpaA3 GLN 103 HG3 0.06 -0.05 0.00 -0.04 2.39 2.36 2jpaA3 GLN 103 HE21 0.15 0.43 -0.12 -0.04 6.97 7.38 2jpaA3 GLN 103 HE22 0.11 0.07 -0.10 -0.04 7.69 7.73 2jpaA3 LYS 104 H 0.11 -0.07 -0.28 -0.55 8.42 7.63 2jpaA3 LYS 104 HA -0.12 0.14 0.50 -0.75 4.32 4.08 2jpaA3 LYS 104 HB2 -0.17 -0.07 0.02 -0.04 1.87 1.60 2jpaA3 LYS 104 HB3 -0.49 0.02 -0.04 -0.04 1.79 1.23 2jpaA3 LYS 104 HG2 -0.14 -0.00 -0.01 -0.04 1.46 1.26 2jpaA3 LYS 104 HG3 -0.12 0.05 0.01 -0.04 1.46 1.36 2jpaA3 LYS 104 HD2 0.00 0.04 -0.02 -0.04 1.69 1.66 2jpaA3 LYS 104 HD3 0.05 0.01 -0.13 -0.04 1.68 1.57 2jpaA3 LYS 104 HE2 0.10 -0.07 -0.02 -0.04 2.99 2.95 2jpaA3 LYS 104 HE3 0.07 0.01 -0.01 -0.04 2.99 3.02 2jpaA3 LYS 105 H -0.37 0.19 0.14 -0.55 8.42 7.82 2jpaA3 LYS 105 HA -0.08 0.19 0.75 -0.75 4.32 4.43 2jpaA3 LYS 105 HB2 -0.14 -0.04 0.05 -0.04 1.87 1.69 2jpaA3 LYS 105 HB3 -0.07 0.23 -0.15 -0.04 1.79 1.77 2jpaA3 LYS 105 HG2 -0.03 0.03 -0.39 -0.04 1.46 1.02 2jpaA3 LYS 105 HG3 -0.08 0.01 -0.08 -0.04 1.46 1.27 2jpaA3 LYS 105 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 2jpaA3 LYS 105 HD3 -0.03 0.03 -0.03 -0.04 1.68 1.61 2jpaA3 LYS 105 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2jpaA3 LYS 105 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.88 2jpaA3 PHE 106 H 0.16 0.67 0.04 -0.55 8.34 8.66 2jpaA3 PHE 106 HA 0.01 0.21 0.82 -0.75 4.62 4.91 2jpaA3 PHE 106 HB2 0.05 0.08 0.04 -0.04 3.15 3.28 2jpaA3 PHE 106 HB3 -0.01 -0.20 0.09 -0.04 3.06 2.91 2jpaA3 PHE 106 HD2 -0.05 0.09 -0.08 -0.04 7.28 7.20 2jpaA3 PHE 106 HE2 -0.35 0.01 -0.13 -0.04 7.38 6.86 2jpaA3 PHE 106 HZ -0.55 0.03 -0.10 -0.04 7.32 6.65 2jpaA3 ALA 107 H 0.20 0.16 0.14 -0.55 8.40 8.36 2jpaA3 ALA 107 HA 0.22 0.20 0.86 -0.75 4.34 4.87 2jpaA3 ALA 107 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 2jpaA3 ARG 108 H 0.17 0.09 -0.09 -0.55 8.46 8.08 2jpaA3 ARG 108 HA -0.16 0.23 0.83 -0.75 4.34 4.49 2jpaA3 ARG 108 HB2 -0.13 -0.15 0.05 -0.04 1.90 1.63 2jpaA3 ARG 108 HB3 -0.15 -0.02 0.07 -0.04 1.80 1.66 2jpaA3 ARG 108 HG2 -0.00 0.19 -0.18 -0.04 1.67 1.63 2jpaA3 ARG 108 HG3 0.02 -0.07 -0.32 -0.04 1.67 1.26 2jpaA3 ARG 108 HD2 -0.02 0.08 -0.07 -0.04 3.22 3.17 2jpaA3 ARG 108 HD3 -0.05 -0.04 -0.04 -0.04 3.22 3.05 2jpaA3 SER 109 H -1.00 0.24 0.12 -0.55 8.46 7.28 2jpaA3 SER 109 HA -1.25 0.15 0.40 -0.75 4.49 3.03 2jpaA3 SER 109 HB2 -0.25 0.07 0.00 -0.04 3.95 3.73 2jpaA3 SER 109 HB3 -0.44 0.10 0.09 -0.04 3.93 3.64 2jpaA3 ASP 110 H -0.29 0.11 -0.08 -0.55 8.40 7.59 2jpaA3 ASP 110 HA -0.16 0.11 0.34 -0.75 4.63 4.17 2jpaA3 ASP 110 HB2 -0.11 0.09 -0.01 -0.04 2.71 2.64 2jpaA3 ASP 110 HB3 -0.11 0.06 0.07 -0.04 2.70 2.68 2jpaA3 GLU 111 H -0.25 0.03 -0.45 -0.55 8.60 7.39 2jpaA3 GLU 111 HA -0.24 0.09 0.45 -0.75 4.29 3.84 2jpaA3 GLU 111 HB2 -0.09 0.05 0.16 -0.04 2.09 2.17 2jpaA3 GLU 111 HB3 -0.22 0.06 -0.01 -0.04 1.99 1.78 2jpaA3 GLU 111 HG2 -0.05 0.08 0.03 -0.04 2.34 2.35 2jpaA3 GLU 111 HG3 -0.08 -0.05 0.01 -0.04 2.34 2.17 2jpaA3 LEU 112 H -0.34 0.43 -0.16 -0.55 8.37 7.75 2jpaA3 LEU 112 HA -0.69 0.05 0.40 -0.75 4.35 3.35 2jpaA3 LEU 112 HB2 0.07 0.04 0.05 -0.04 1.64 1.76 2jpaA3 LEU 112 HB3 -0.18 0.10 0.13 -0.04 1.64 1.65 2jpaA3 LEU 112 HG -0.67 -0.05 -0.18 -0.04 1.64 0.69 2jpaA3 LEU 112 HD13 0.21 0.00 -0.11 -0.04 0.93 0.99 2jpaA3 LEU 112 HD23 0.23 -0.00 -0.25 -0.04 0.89 0.82 2jpaA3 VAL 113 H -0.26 0.52 -0.09 -0.55 8.24 7.86 2jpaA3 VAL 113 HA -0.09 0.03 0.39 -0.75 4.13 3.71 2jpaA3 VAL 113 HB -0.12 0.05 0.18 -0.04 2.12 2.19 2jpaA3 VAL 113 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 2jpaA3 VAL 113 HG23 -0.07 0.02 -0.05 -0.04 0.95 0.82 2jpaA3 ARG 114 H -0.19 0.64 -0.16 -0.55 8.46 8.20 2jpaA3 ARG 114 HA -0.09 0.02 0.38 -0.75 4.34 3.91 2jpaA3 ARG 114 HB2 -0.12 -0.01 0.11 -0.04 1.90 1.83 2jpaA3 ARG 114 HB3 -0.20 0.10 0.17 -0.04 1.80 1.84 2jpaA3 ARG 114 HG2 -0.11 0.03 -0.20 -0.04 1.67 1.35 2jpaA3 ARG 114 HG3 -0.08 -0.02 0.00 -0.04 1.67 1.54 2jpaA3 ARG 114 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2jpaA3 ARG 114 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.08 2jpaA3 HIS 115 H -0.31 0.58 -0.15 -0.55 8.41 7.99 2jpaA3 HIS 115 HA -0.22 0.02 0.27 -0.75 4.63 3.94 2jpaA3 HIS 115 HB2 -0.96 0.02 0.07 -0.04 3.26 2.36 2jpaA3 HIS 115 HB3 -0.50 0.08 0.18 -0.04 3.20 2.92 2jpaA3 HIS 115 HD2 0.30 -0.04 -0.10 -0.04 6.97 7.08 2jpaA3 HIS 115 HE1 -0.15 0.04 -0.05 -0.04 7.75 7.55 2jpaA3 HIS 116 H -0.10 0.69 -0.12 -0.55 8.41 8.34 2jpaA3 HIS 116 HA -0.15 -0.03 0.40 -0.75 4.63 4.09 2jpaA3 HIS 116 HB2 0.09 0.18 0.16 -0.04 3.26 3.65 2jpaA3 HIS 116 HB3 0.28 -0.05 0.05 -0.04 3.20 3.44 2jpaA3 HIS 116 HD2 0.15 -0.01 -0.03 -0.04 6.97 7.04 2jpaA3 HIS 116 HE1 0.37 -0.31 0.13 -0.04 7.75 7.89 2jpaA3 ASN 117 H -0.01 0.40 -0.40 -0.55 8.53 7.97 2jpaA3 ASN 117 HA 0.03 -0.02 0.34 -0.75 4.76 4.37 2jpaA3 ASN 117 HB2 -0.01 0.07 0.14 -0.04 2.88 3.04 2jpaA3 ASN 117 HB3 -0.05 0.08 0.08 -0.04 2.79 2.86 2jpaA3 ASN 117 HD21 -0.01 0.05 0.23 -0.04 7.03 7.26 2jpaA3 ASN 117 HD22 -0.00 -0.05 0.06 -0.04 7.74 7.70 2jpaA3 MET 118 H -0.19 0.42 -0.52 -0.55 8.47 7.63 2jpaA3 MET 118 HA -0.12 0.12 0.82 -0.75 4.52 4.58 2jpaA3 MET 118 HB2 -0.21 0.07 0.04 -0.04 2.15 2.00 2jpaA3 MET 118 HB3 -0.15 -0.07 0.14 -0.04 2.03 1.91 2jpaA3 MET 118 HG2 -0.08 -0.01 -0.07 -0.04 2.63 2.43 2jpaA3 MET 118 HG3 -0.10 0.09 -0.20 -0.04 2.56 2.31 2jpaA3 MET 118 HE3 -0.05 -0.01 -0.05 -0.04 2.10 1.94 2jpaA3 HIS 119 H -0.29 0.40 -0.27 -0.55 8.41 7.71 2jpaA3 HIS 119 HA -0.62 0.06 0.21 -0.75 4.63 3.53 2jpaA3 HIS 119 HB2 -0.97 0.05 0.20 -0.04 3.26 2.50 2jpaA3 HIS 119 HB3 -1.88 -0.02 0.11 -0.04 3.20 1.37 2jpaA3 HIS 119 HD2 -0.77 -0.04 -0.14 -0.04 6.97 5.97 2jpaA3 HIS 119 HE1 -0.07 0.14 -0.07 -0.04 7.75 7.72