============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 12 1.000 5.676 -3.996 -1.387 -99.200 -91.000 TYR 34 0.840 1.697 -9.319 -6.804 -99.200 -91.000 PHE 36 1.000 -6.211 -0.285 -5.956 -99.200 -91.000 TRP 37 1.040 -0.957 -1.911 -5.731 -99.200 -91.000 TRP6 37 1.020 -1.877 -0.970 -3.723 -99.200 -91.000 TYR 41 0.840 -9.004 -4.766 -9.547 -99.200 -91.000 HIS 69 0.900 8.566 -0.259 12.112 -99.200 -91.000 HIS 70 0.900 1.603 -0.292 14.081 -99.200 -91.000 PHE 76 1.000 8.699 0.860 2.126 -99.200 -91.000 HIS 80 0.900 12.324 0.932 -0.637 -99.200 -91.000 HIS 95 0.900 -2.583 11.552 7.762 -99.200 -91.000 PHE 118 1.000 -1.638 7.244 -1.656 -99.200 -91.000 HIS 123 0.900 -4.576 11.394 -12.491 -99.200 -91.000 TRP 127 1.040 5.668 13.286 -6.822 -99.200 -91.000 TRP6 127 1.020 6.410 11.412 -5.533 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpoA2 SER 1 HA -0.02 -0.03 0.18 -0.75 4.49 3.86 2jpoA2 SER 1 HB2 0.00 0.10 -0.03 -0.04 3.95 3.98 2jpoA2 SER 1 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.89 2jpoA2 PRO 2 HA -0.00 -0.01 0.50 -0.51 4.44 4.41 2jpoA2 PRO 2 HB2 -0.00 0.10 0.06 -0.04 2.28 2.39 2jpoA2 PRO 2 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 2jpoA2 PRO 2 HG2 -0.00 0.00 0.16 -0.04 2.03 2.15 2jpoA2 PRO 2 HG3 -0.03 0.05 0.14 -0.04 2.03 2.14 2jpoA2 PRO 2 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 2jpoA2 PRO 2 HD3 -0.03 0.10 0.16 -0.04 3.65 3.84 2jpoA2 GLU 3 H 0.00 0.10 0.19 -0.55 8.60 8.34 2jpoA2 GLU 3 HA 0.01 0.14 0.35 -0.75 4.29 4.04 2jpoA2 GLU 3 HB2 0.01 0.01 0.07 -0.04 2.09 2.14 2jpoA2 GLU 3 HB3 0.01 0.10 0.13 -0.04 1.99 2.18 2jpoA2 GLU 3 HG2 0.01 -0.21 0.14 -0.04 2.34 2.24 2jpoA2 GLU 3 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 2jpoA2 ILE 4 H 0.01 0.08 -0.02 -0.55 8.25 7.77 2jpoA2 ILE 4 HA 0.02 0.17 0.66 -0.75 4.18 4.28 2jpoA2 ILE 4 HB 0.02 -0.02 0.16 -0.04 1.89 2.01 2jpoA2 ILE 4 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.43 2jpoA2 ILE 4 HG13 0.01 -0.01 0.01 -0.04 1.21 1.19 2jpoA2 ILE 4 HG23 0.02 0.01 -0.16 -0.04 0.93 0.75 2jpoA2 ILE 4 HD13 0.01 0.00 0.03 -0.04 0.88 0.88 2jpoA2 MET 5 H 0.02 0.36 -0.20 -0.55 8.47 8.10 2jpoA2 MET 5 HA 0.01 0.10 0.81 -0.75 4.52 4.69 2jpoA2 MET 5 HB2 0.01 0.05 -0.02 -0.04 2.15 2.14 2jpoA2 MET 5 HB3 0.01 0.05 -0.13 -0.04 2.03 1.91 2jpoA2 MET 5 HG2 0.01 -0.24 -0.05 -0.04 2.63 2.30 2jpoA2 MET 5 HG3 0.00 0.11 0.01 -0.04 2.56 2.63 2jpoA2 MET 5 HE3 0.00 0.00 -0.01 -0.04 2.10 2.06 2jpoA2 LYS 6 H 0.01 0.11 0.10 -0.55 8.42 8.09 2jpoA2 LYS 6 HA 0.02 -0.03 0.38 -0.75 4.32 3.93 2jpoA2 LYS 6 HB2 -0.00 0.07 0.03 -0.04 1.87 1.92 2jpoA2 LYS 6 HB3 0.00 0.03 0.12 -0.04 1.79 1.90 2jpoA2 LYS 6 HG2 0.01 0.00 0.08 -0.04 1.46 1.51 2jpoA2 LYS 6 HG3 0.00 -0.04 0.04 -0.04 1.46 1.42 2jpoA2 LYS 6 HD2 -0.00 0.02 0.00 -0.04 1.69 1.67 2jpoA2 LYS 6 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2jpoA2 LYS 6 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 2jpoA2 LYS 6 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 2jpoA2 ASN 7 H 0.04 0.19 0.11 -0.55 8.53 8.32 2jpoA2 ASN 7 HA 0.07 0.32 0.82 -0.75 4.76 5.21 2jpoA2 ASN 7 HB2 0.07 -0.09 0.06 -0.04 2.88 2.87 2jpoA2 ASN 7 HB3 0.05 0.20 -0.16 -0.04 2.79 2.85 2jpoA2 ASN 7 HD21 0.03 0.03 -0.52 -0.04 7.03 6.54 2jpoA2 ASN 7 HD22 0.04 0.04 -0.16 -0.04 7.74 7.62 2jpoA2 LEU 8 H 0.12 0.29 0.18 -0.55 8.37 8.42 2jpoA2 LEU 8 HA 0.06 0.15 0.47 -0.75 4.35 4.28 2jpoA2 LEU 8 HB2 0.04 0.10 0.23 -0.04 1.64 1.96 2jpoA2 LEU 8 HB3 0.16 0.07 0.15 -0.04 1.64 1.98 2jpoA2 LEU 8 HG -0.29 0.03 0.04 -0.04 1.64 1.38 2jpoA2 LEU 8 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 2jpoA2 LEU 8 HD23 -0.77 -0.00 -0.02 -0.04 0.89 0.05 2jpoA2 SER 9 H 0.10 0.08 -0.57 -0.55 8.46 7.52 2jpoA2 SER 9 HA 0.30 0.07 0.10 -0.75 4.49 4.20 2jpoA2 SER 9 HB2 0.09 -0.01 0.04 -0.04 3.95 4.03 2jpoA2 SER 9 HB3 0.08 0.06 -0.03 -0.04 3.93 4.00 2jpoA2 ASN 10 H 0.08 0.18 -0.12 -0.55 8.53 8.13 2jpoA2 ASN 10 HA 0.08 0.11 0.58 -0.75 4.76 4.77 2jpoA2 ASN 10 HB2 0.05 0.07 -0.03 -0.04 2.88 2.92 2jpoA2 ASN 10 HB3 0.05 0.04 0.07 -0.04 2.79 2.91 2jpoA2 ASN 10 HD21 0.04 0.02 -0.01 -0.04 7.03 7.04 2jpoA2 ASN 10 HD22 0.05 0.04 -0.01 -0.04 7.74 7.77 2jpoA2 ASN 11 H 0.07 0.17 -0.12 -0.55 8.53 8.11 2jpoA2 ASN 11 HA 0.03 0.05 0.57 -0.75 4.76 4.66 2jpoA2 ASN 11 HB2 -0.00 0.18 0.29 -0.04 2.88 3.30 2jpoA2 ASN 11 HB3 -0.01 0.22 -0.03 -0.04 2.79 2.93 2jpoA2 ASN 11 HD21 0.03 -0.03 0.08 -0.04 7.03 7.06 2jpoA2 ASN 11 HD22 0.02 -0.01 0.00 -0.04 7.74 7.72 2jpoA2 PHE 12 H 0.10 0.66 0.12 -0.55 8.34 8.67 2jpoA2 PHE 12 HA -0.06 0.00 0.42 -0.75 4.62 4.24 2jpoA2 PHE 12 HB2 -0.03 0.05 -0.04 -0.04 3.15 3.08 2jpoA2 PHE 12 HB3 -0.06 0.09 0.03 -0.04 3.06 3.08 2jpoA2 PHE 12 HD2 -0.10 -0.07 -0.06 -0.04 7.28 7.01 2jpoA2 PHE 12 HE2 -0.20 -0.05 -0.11 -0.04 7.38 6.99 2jpoA2 PHE 12 HZ -0.24 0.05 0.02 -0.04 7.32 7.11 2jpoA2 GLY 13 H 0.18 0.51 -0.18 -0.55 8.43 8.39 2jpoA2 GLY 13 HA2 0.11 -0.02 0.35 -0.51 4.01 3.94 2jpoA2 GLY 13 HA3 0.12 0.08 0.30 -0.51 4.01 4.00 2jpoA2 LYS 14 H 0.08 0.38 -0.53 -0.55 8.42 7.80 2jpoA2 LYS 14 HA 0.05 -0.03 0.38 -0.75 4.32 3.97 2jpoA2 LYS 14 HB2 0.04 0.14 0.28 -0.04 1.87 2.30 2jpoA2 LYS 14 HB3 0.03 0.02 -0.01 -0.04 1.79 1.79 2jpoA2 LYS 14 HG2 0.03 -0.07 0.03 -0.04 1.46 1.40 2jpoA2 LYS 14 HG3 0.03 -0.02 0.04 -0.04 1.46 1.48 2jpoA2 LYS 14 HD2 0.02 0.00 0.02 -0.04 1.69 1.69 2jpoA2 LYS 14 HD3 0.02 0.02 0.01 -0.04 1.68 1.68 2jpoA2 LYS 14 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2jpoA2 LYS 14 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 2jpoA2 ALA 15 H 0.06 0.62 -0.13 -0.55 8.40 8.40 2jpoA2 ALA 15 HA 0.03 0.04 0.41 -0.75 4.34 4.06 2jpoA2 ALA 15 HB3 0.03 0.02 0.03 -0.04 1.41 1.44 2jpoA2 MET 16 H 0.08 0.52 -0.17 -0.55 8.47 8.35 2jpoA2 MET 16 HA 0.06 -0.01 0.33 -0.75 4.52 4.15 2jpoA2 MET 16 HB2 0.06 0.14 0.08 -0.04 2.15 2.39 2jpoA2 MET 16 HB3 0.13 0.05 -0.05 -0.04 2.03 2.12 2jpoA2 MET 16 HG2 0.03 0.02 -0.04 -0.04 2.63 2.60 2jpoA2 MET 16 HG3 0.13 0.00 -0.05 -0.04 2.56 2.61 2jpoA2 MET 16 HE3 0.10 -0.00 -0.06 -0.04 2.10 2.11 2jpoA2 ASP 17 H 0.07 0.61 -0.29 -0.55 8.40 8.24 2jpoA2 ASP 17 HA 0.05 -0.02 0.46 -0.75 4.63 4.36 2jpoA2 ASP 17 HB2 0.06 0.00 0.08 -0.04 2.71 2.80 2jpoA2 ASP 17 HB3 0.05 0.14 0.23 -0.04 2.70 3.08 2jpoA2 GLN 18 H 0.04 0.72 -0.02 -0.55 8.47 8.66 2jpoA2 GLN 18 HA 0.02 0.01 0.43 -0.75 4.36 4.07 2jpoA2 GLN 18 HB2 0.02 0.14 0.21 -0.04 2.15 2.48 2jpoA2 GLN 18 HB3 0.02 -0.05 0.00 -0.04 2.02 1.95 2jpoA2 GLN 18 HG2 0.02 -0.04 0.04 -0.04 2.40 2.37 2jpoA2 GLN 18 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 2jpoA2 GLN 18 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.91 2jpoA2 GLN 18 HE22 0.02 -0.02 -0.08 -0.04 7.69 7.56 2jpoA2 CYS 19 H 0.03 0.63 -0.20 -0.55 8.50 8.42 2jpoA2 CYS 19 HA 0.02 0.03 0.47 -0.75 4.58 4.35 2jpoA2 CYS 19 HB2 0.04 0.12 0.17 -0.04 2.97 3.26 2jpoA2 CYS 19 HB3 0.02 -0.07 0.08 -0.04 2.97 2.97 2jpoA2 LYS 20 H 0.04 0.73 -0.08 -0.55 8.42 8.55 2jpoA2 LYS 20 HA 0.02 -0.21 0.44 -0.75 4.32 3.81 2jpoA2 LYS 20 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 2jpoA2 LYS 20 HB3 0.03 0.11 0.15 -0.04 1.79 2.03 2jpoA2 LYS 20 HG2 0.01 0.00 0.08 -0.04 1.46 1.51 2jpoA2 LYS 20 HG3 0.02 0.06 0.03 -0.04 1.46 1.53 2jpoA2 LYS 20 HD2 -0.00 -0.10 -0.05 -0.04 1.69 1.50 2jpoA2 LYS 20 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 2jpoA2 LYS 20 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 2jpoA2 LYS 20 HE3 0.02 0.10 -0.04 -0.04 2.99 3.03 2jpoA2 ASP 21 H 0.02 0.15 -1.10 -0.55 8.40 6.92 2jpoA2 ASP 21 HA 0.01 0.14 0.81 -0.75 4.63 4.83 2jpoA2 ASP 21 HB2 0.01 0.04 -0.01 -0.04 2.71 2.71 2jpoA2 ASP 21 HB3 0.01 0.01 0.21 -0.04 2.70 2.90 2jpoA2 GLU 22 H 0.01 0.75 0.28 -0.55 8.60 9.10 2jpoA2 GLU 22 HA 0.01 0.05 0.43 -0.75 4.29 4.02 2jpoA2 GLU 22 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 2jpoA2 GLU 22 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 2jpoA2 GLU 22 HG2 0.01 -0.03 0.05 -0.04 2.34 2.33 2jpoA2 GLU 22 HG3 0.01 0.08 0.16 -0.04 2.34 2.55 2jpoA2 LEU 23 H 0.01 0.33 -0.11 -0.55 8.37 8.06 2jpoA2 LEU 23 HA 0.01 0.14 0.79 -0.75 4.35 4.52 2jpoA2 LEU 23 HB2 0.01 0.02 0.01 -0.04 1.64 1.63 2jpoA2 LEU 23 HB3 0.01 -0.09 -0.01 -0.04 1.64 1.50 2jpoA2 LEU 23 HG 0.01 0.00 0.04 -0.04 1.64 1.66 2jpoA2 LEU 23 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.74 2jpoA2 LEU 23 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 2jpoA2 SER 24 H 0.01 0.03 -0.56 -0.55 8.46 7.39 2jpoA2 SER 24 HA 0.01 0.34 0.27 -0.75 4.49 4.35 2jpoA2 SER 24 HB2 0.00 0.07 -0.24 -0.04 3.95 3.73 2jpoA2 SER 24 HB3 0.00 -0.05 0.29 -0.04 3.93 4.13 2jpoA2 LEU 25 H 0.01 0.06 -0.05 -0.55 8.37 7.85 2jpoA2 LEU 25 HA 0.00 0.06 0.38 -0.75 4.35 4.04 2jpoA2 LEU 25 HB2 0.02 0.00 -0.02 -0.04 1.64 1.60 2jpoA2 LEU 25 HB3 0.01 -0.08 -0.07 -0.04 1.64 1.46 2jpoA2 LEU 25 HG 0.02 0.05 -0.23 -0.04 1.64 1.44 2jpoA2 LEU 25 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 2jpoA2 LEU 25 HD23 0.00 -0.01 -0.19 -0.04 0.89 0.66 2jpoA2 PRO 26 HA -0.01 0.24 0.46 -0.51 4.44 4.62 2jpoA2 PRO 26 HB2 -0.01 -0.15 0.04 -0.04 2.28 2.12 2jpoA2 PRO 26 HB3 -0.01 0.21 0.15 -0.04 2.02 2.33 2jpoA2 PRO 26 HG2 -0.01 -0.38 0.14 -0.04 2.03 1.73 2jpoA2 PRO 26 HG3 -0.01 0.14 0.11 -0.04 2.03 2.24 2jpoA2 PRO 26 HD2 -0.00 -0.02 0.22 -0.04 3.68 3.83 2jpoA2 PRO 26 HD3 -0.00 0.34 0.25 -0.04 3.65 4.20 2jpoA2 ASP 27 H -0.02 0.31 0.17 -0.55 8.40 8.31 2jpoA2 ASP 27 HA -0.04 0.10 0.25 -0.75 4.63 4.19 2jpoA2 ASP 27 HB2 -0.03 0.08 0.14 -0.04 2.71 2.86 2jpoA2 ASP 27 HB3 -0.03 0.03 0.03 -0.04 2.70 2.69 2jpoA2 SER 28 H -0.03 0.03 -0.68 -0.55 8.46 7.23 2jpoA2 SER 28 HA -0.05 0.14 0.56 -0.75 4.49 4.38 2jpoA2 SER 28 HB2 -0.02 0.07 0.07 -0.04 3.95 4.03 2jpoA2 SER 28 HB3 -0.02 -0.08 0.09 -0.04 3.93 3.88 2jpoA2 VAL 29 H -0.02 0.18 -0.05 -0.55 8.24 7.79 2jpoA2 VAL 29 HA -0.04 0.02 0.23 -0.75 4.13 3.58 2jpoA2 VAL 29 HB -0.01 0.14 0.08 -0.04 2.12 2.29 2jpoA2 VAL 29 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.64 2jpoA2 VAL 29 HG23 -0.00 -0.02 0.02 -0.04 0.95 0.91 2jpoA2 VAL 30 H -0.01 0.67 -0.18 -0.55 8.24 8.17 2jpoA2 VAL 30 HA 0.08 0.04 0.32 -0.75 4.13 3.82 2jpoA2 VAL 30 HB -0.02 -0.07 -0.04 -0.04 2.12 1.95 2jpoA2 VAL 30 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2jpoA2 VAL 30 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.68 2jpoA2 ALA 31 H -0.06 0.39 -0.33 -0.55 8.40 7.86 2jpoA2 ALA 31 HA -0.12 0.03 0.46 -0.75 4.34 3.96 2jpoA2 ALA 31 HB3 -0.10 0.02 0.15 -0.04 1.41 1.44 2jpoA2 ASP 32 H -0.14 0.65 -0.12 -0.55 8.40 8.24 2jpoA2 ASP 32 HA -0.48 0.01 0.28 -0.75 4.63 3.68 2jpoA2 ASP 32 HB2 -0.24 0.04 0.07 -0.04 2.71 2.54 2jpoA2 ASP 32 HB3 -0.96 -0.07 -0.05 -0.04 2.70 1.59 2jpoA2 LEU 33 H -0.05 0.56 -0.30 -0.55 8.37 8.05 2jpoA2 LEU 33 HA -0.11 -0.01 0.40 -0.75 4.35 3.88 2jpoA2 LEU 33 HB2 0.04 0.17 0.16 -0.04 1.64 1.97 2jpoA2 LEU 33 HB3 0.16 0.05 0.00 -0.04 1.64 1.81 2jpoA2 LEU 33 HG -0.01 -0.05 0.03 -0.04 1.64 1.56 2jpoA2 LEU 33 HD13 0.20 -0.00 -0.08 -0.04 0.93 1.01 2jpoA2 LEU 33 HD23 -0.32 -0.01 0.00 -0.04 0.89 0.52 2jpoA2 TYR 34 H 0.31 0.54 -0.09 -0.55 8.29 8.50 2jpoA2 TYR 34 HA 0.24 0.01 0.48 -0.75 4.56 4.54 2jpoA2 TYR 34 HB2 0.01 0.15 0.19 -0.04 3.06 3.36 2jpoA2 TYR 34 HB3 0.04 -0.03 -0.03 -0.04 2.98 2.91 2jpoA2 TYR 34 HD2 0.01 0.10 0.02 -0.04 7.15 7.24 2jpoA2 TYR 34 HE2 -0.01 -0.02 -0.04 -0.04 6.85 6.73 2jpoA2 ASN 35 H 0.06 0.48 -0.34 -0.55 8.53 8.18 2jpoA2 ASN 35 HA 0.09 -0.00 0.34 -0.75 4.76 4.43 2jpoA2 ASN 35 HB2 -0.21 0.11 0.08 -0.04 2.88 2.82 2jpoA2 ASN 35 HB3 -0.01 -0.14 0.08 -0.04 2.79 2.67 2jpoA2 ASN 35 HD21 -0.07 -0.02 -0.09 -0.04 7.03 6.82 2jpoA2 ASN 35 HD22 -0.13 -0.05 -0.06 -0.04 7.74 7.46 2jpoA2 PHE 36 H 0.03 0.38 -0.39 -0.55 8.34 7.80 2jpoA2 PHE 36 HA 0.07 -0.02 0.25 -0.75 4.62 4.18 2jpoA2 PHE 36 HB2 -0.24 -0.02 0.07 -0.04 3.15 2.92 2jpoA2 PHE 36 HB3 -1.28 0.11 0.13 -0.04 3.06 1.97 2jpoA2 PHE 36 HD2 -1.33 -0.06 -0.18 -0.04 7.28 5.68 2jpoA2 PHE 36 HE2 -0.33 -0.07 -0.04 -0.04 7.38 6.90 2jpoA2 PHE 36 HZ -0.16 -0.03 -0.37 -0.04 7.32 6.71 2jpoA2 TRP 37 H -0.38 0.25 -0.16 -0.55 7.97 7.13 2jpoA2 TRP 37 HA -0.10 0.15 0.44 -0.75 4.62 4.35 2jpoA2 TRP 37 HB2 -0.00 -0.01 0.07 -0.04 3.23 3.25 2jpoA2 TRP 37 HB3 0.02 -0.01 0.07 -0.04 3.23 3.27 2jpoA2 TRP 37 HD1 -0.01 0.19 0.05 -0.04 7.22 7.40 2jpoA2 TRP 37 HE1 -0.08 0.02 -0.06 -0.04 10.20 10.03 2jpoA2 TRP 37 HE3 0.17 0.04 -0.09 -0.04 7.59 7.67 2jpoA2 TRP 37 HZ2 -0.08 -0.05 -0.04 -0.04 7.44 7.23 2jpoA2 TRP 37 HZ3 0.06 0.03 -0.05 -0.04 7.13 7.14 2jpoA2 TRP 37 HH2 -0.07 -0.04 -0.02 -0.04 7.19 7.02 2jpoA2 LYS 38 H 0.07 0.27 -0.93 -0.55 8.42 7.27 2jpoA2 LYS 38 HA 0.09 0.14 0.76 -0.75 4.32 4.56 2jpoA2 LYS 38 HB2 0.09 0.05 0.17 -0.04 1.87 2.14 2jpoA2 LYS 38 HB3 0.07 -0.05 0.07 -0.04 1.79 1.83 2jpoA2 LYS 38 HG2 0.10 -0.02 -0.03 -0.04 1.46 1.47 2jpoA2 LYS 38 HG3 0.18 0.09 -0.18 -0.04 1.46 1.51 2jpoA2 LYS 38 HD2 0.17 0.08 -0.28 -0.04 1.69 1.62 2jpoA2 LYS 38 HD3 0.09 -0.07 -0.06 -0.04 1.68 1.59 2jpoA2 LYS 38 HE2 0.10 -0.05 -0.06 -0.04 2.99 2.94 2jpoA2 LYS 38 HE3 0.08 -0.00 -0.04 -0.04 2.99 2.98 2jpoA2 ASP 39 H 0.04 0.12 0.13 -0.55 8.40 8.14 2jpoA2 ASP 39 HA 0.02 0.14 0.54 -0.75 4.63 4.57 2jpoA2 ASP 39 HB2 0.04 -0.06 0.22 -0.04 2.71 2.87 2jpoA2 ASP 39 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 2jpoA2 ASP 40 H 0.02 -0.10 0.15 -0.55 8.40 7.93 2jpoA2 ASP 40 HA -0.11 0.22 0.23 -0.75 4.63 4.21 2jpoA2 ASP 40 HB2 -0.02 0.09 -0.18 -0.04 2.71 2.56 2jpoA2 ASP 40 HB3 -0.04 -0.09 0.06 -0.04 2.70 2.58 2jpoA2 TYR 41 H 0.08 0.08 0.15 -0.55 8.29 8.05 2jpoA2 TYR 41 HA -0.02 0.01 0.36 -0.75 4.56 4.16 2jpoA2 TYR 41 HB2 -0.00 -0.04 0.04 -0.04 3.06 3.02 2jpoA2 TYR 41 HB3 -0.01 0.08 -0.21 -0.04 2.98 2.81 2jpoA2 TYR 41 HD2 0.09 0.01 -0.12 -0.04 7.15 7.09 2jpoA2 TYR 41 HE2 -0.04 -0.04 -0.14 -0.04 6.85 6.59 2jpoA2 VAL 42 H -0.80 0.14 0.14 -0.55 8.24 7.16 2jpoA2 VAL 42 HA -0.18 0.17 0.86 -0.75 4.13 4.23 2jpoA2 VAL 42 HB -0.22 -0.07 0.06 -0.04 2.12 1.85 2jpoA2 VAL 42 HG13 -0.09 0.03 -0.07 -0.04 0.97 0.80 2jpoA2 VAL 42 HG23 -0.13 0.04 -0.07 -0.04 0.95 0.74 2jpoA2 MET 43 H -0.08 0.22 0.07 -0.55 8.47 8.14 2jpoA2 MET 43 HA -0.10 -0.09 0.35 -0.75 4.52 3.93 2jpoA2 MET 43 HB2 -0.13 0.07 0.14 -0.04 2.15 2.19 2jpoA2 MET 43 HB3 -0.12 -0.01 0.00 -0.04 2.03 1.86 2jpoA2 MET 43 HG2 -0.35 -0.08 -0.03 -0.04 2.63 2.13 2jpoA2 MET 43 HG3 -0.48 0.06 0.02 -0.04 2.56 2.12 2jpoA2 MET 43 HE3 -1.61 0.01 -0.09 -0.04 2.10 0.37 2jpoA2 THR 44 H 0.03 0.08 0.27 -0.55 8.28 8.11 2jpoA2 THR 44 HA -0.04 0.24 0.81 -0.75 4.39 4.65 2jpoA2 THR 44 HB 0.00 -0.02 0.11 -0.04 4.32 4.37 2jpoA2 THR 44 HG23 -0.07 0.06 -0.12 -0.04 1.22 1.05 2jpoA2 ASP 45 H 0.03 0.03 0.12 -0.55 8.40 8.04 2jpoA2 ASP 45 HA 0.00 0.31 0.87 -0.75 4.63 5.06 2jpoA2 ASP 45 HB2 0.02 0.11 0.10 -0.04 2.71 2.89 2jpoA2 ASP 45 HB3 0.01 -0.20 -0.02 -0.04 2.70 2.44 2jpoA2 ARG 46 H -0.01 0.19 0.11 -0.55 8.46 8.21 2jpoA2 ARG 46 HA -0.03 0.20 0.63 -0.75 4.34 4.40 2jpoA2 ARG 46 HB2 -0.02 -0.09 0.01 -0.04 1.90 1.76 2jpoA2 ARG 46 HB3 -0.01 0.11 0.05 -0.04 1.80 1.91 2jpoA2 ARG 46 HG2 -0.01 -0.07 -0.01 -0.04 1.67 1.53 2jpoA2 ARG 46 HG3 -0.01 0.05 -0.03 -0.04 1.67 1.64 2jpoA2 ARG 46 HD2 -0.01 -0.05 0.11 -0.04 3.22 3.24 2jpoA2 ARG 46 HD3 -0.01 0.06 0.05 -0.04 3.22 3.28 2jpoA2 LEU 47 H -0.01 0.13 -0.06 -0.55 8.37 7.88 2jpoA2 LEU 47 HA -0.01 0.09 0.20 -0.75 4.35 3.87 2jpoA2 LEU 47 HB2 -0.00 -0.03 0.06 -0.04 1.64 1.63 2jpoA2 LEU 47 HB3 -0.00 0.06 -0.01 -0.04 1.64 1.64 2jpoA2 LEU 47 HG -0.00 -0.05 0.04 -0.04 1.64 1.58 2jpoA2 LEU 47 HD13 -0.00 0.03 0.01 -0.04 0.93 0.93 2jpoA2 LEU 47 HD23 -0.00 0.03 -0.04 -0.04 0.89 0.84 2jpoA2 ALA 48 H -0.02 0.09 -0.48 -0.55 8.40 7.44 2jpoA2 ALA 48 HA -0.05 0.09 0.39 -0.75 4.34 4.01 2jpoA2 ALA 48 HB3 -0.10 0.04 0.01 -0.04 1.41 1.32 2jpoA2 GLY 49 H -0.07 0.27 -0.25 -0.55 8.43 7.83 2jpoA2 GLY 49 HA2 -0.08 0.08 0.39 -0.51 4.01 3.89 2jpoA2 GLY 49 HA3 -0.06 0.23 0.33 -0.51 4.01 4.00 2jpoA2 CYS 50 H -0.03 0.27 -0.25 -0.55 8.50 7.94 2jpoA2 CYS 50 HA -0.01 0.04 0.42 -0.75 4.58 4.28 2jpoA2 CYS 50 HB2 -0.01 0.07 0.07 -0.04 2.97 3.06 2jpoA2 CYS 50 HB3 -0.00 0.05 -0.00 -0.04 2.97 2.97 2jpoA2 ALA 51 H -0.01 0.64 -0.09 -0.55 8.40 8.39 2jpoA2 ALA 51 HA 0.02 0.02 0.46 -0.75 4.34 4.08 2jpoA2 ALA 51 HB3 0.03 0.03 0.04 -0.04 1.41 1.47 2jpoA2 ILE 52 H 0.01 0.44 -0.17 -0.55 8.25 7.97 2jpoA2 ILE 52 HA 0.07 -0.00 0.36 -0.75 4.18 3.86 2jpoA2 ILE 52 HB 0.00 0.11 0.15 -0.04 1.89 2.11 2jpoA2 ILE 52 HG12 0.27 -0.03 -0.00 -0.04 1.49 1.69 2jpoA2 ILE 52 HG13 0.03 0.10 0.06 -0.04 1.21 1.35 2jpoA2 ILE 52 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 2jpoA2 ILE 52 HD13 -0.11 -0.01 -0.06 -0.04 0.88 0.66 2jpoA2 ASN 53 H 0.00 0.64 -0.13 -0.55 8.53 8.50 2jpoA2 ASN 53 HA -0.00 -0.01 0.29 -0.75 4.76 4.29 2jpoA2 ASN 53 HB2 -0.00 0.07 0.19 -0.04 2.88 3.09 2jpoA2 ASN 53 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.80 2jpoA2 ASN 53 HD21 -0.01 0.11 -0.05 -0.04 7.03 7.04 2jpoA2 ASN 53 HD22 -0.01 -0.04 -0.05 -0.04 7.74 7.60 2jpoA2 CYS 54 H 0.01 0.42 -0.39 -0.55 8.50 7.99 2jpoA2 CYS 54 HA 0.01 0.05 0.50 -0.75 4.58 4.39 2jpoA2 CYS 54 HB2 0.01 -0.01 0.06 -0.04 2.97 2.99 2jpoA2 CYS 54 HB3 0.02 0.10 0.19 -0.04 2.97 3.23 2jpoA2 LEU 55 H 0.02 0.64 -0.01 -0.55 8.37 8.48 2jpoA2 LEU 55 HA 0.01 -0.04 0.31 -0.75 4.35 3.88 2jpoA2 LEU 55 HB2 0.03 0.15 0.12 -0.04 1.64 1.90 2jpoA2 LEU 55 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.50 2jpoA2 LEU 55 HG 0.05 0.09 -0.06 -0.04 1.64 1.68 2jpoA2 LEU 55 HD13 0.07 -0.03 -0.13 -0.04 0.93 0.80 2jpoA2 LEU 55 HD23 0.07 -0.03 -0.12 -0.04 0.89 0.77 2jpoA2 ALA 56 H 0.00 0.54 -0.42 -0.55 8.40 7.98 2jpoA2 ALA 56 HA -0.02 0.02 0.34 -0.75 4.34 3.92 2jpoA2 ALA 56 HB3 -0.01 0.08 0.04 -0.04 1.41 1.48 2jpoA2 THR 57 H 0.01 0.40 -0.40 -0.55 8.28 7.74 2jpoA2 THR 57 HA 0.06 0.16 0.85 -0.75 4.39 4.70 2jpoA2 THR 57 HB -0.00 0.06 0.07 -0.04 4.32 4.41 2jpoA2 THR 57 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 2jpoA2 LYS 58 H -0.00 0.44 -0.47 -0.55 8.42 7.84 2jpoA2 LYS 58 HA 0.00 0.14 0.76 -0.75 4.32 4.47 2jpoA2 LYS 58 HB2 -0.00 0.16 0.07 -0.04 1.87 2.06 2jpoA2 LYS 58 HB3 -0.01 -0.19 0.16 -0.04 1.79 1.72 2jpoA2 LYS 58 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 2jpoA2 LYS 58 HG3 0.01 0.08 -0.34 -0.04 1.46 1.18 2jpoA2 LYS 58 HD2 0.01 0.01 -0.09 -0.04 1.69 1.59 2jpoA2 LYS 58 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.58 2jpoA2 LYS 58 HE2 0.01 0.04 -0.11 -0.04 2.99 2.89 2jpoA2 LYS 58 HE3 0.02 -0.08 -0.13 -0.04 2.99 2.75 2jpoA2 LEU 59 H -0.02 0.31 -0.30 -0.55 8.37 7.81 2jpoA2 LEU 59 HA -0.18 0.04 0.32 -0.75 4.35 3.77 2jpoA2 LEU 59 HB2 -0.18 0.07 -0.13 -0.04 1.64 1.35 2jpoA2 LEU 59 HB3 -0.29 -0.07 -0.32 -0.04 1.64 0.91 2jpoA2 LEU 59 HG -0.10 -0.02 -0.35 -0.04 1.64 1.13 2jpoA2 LEU 59 HD13 -0.10 0.04 -0.21 -0.04 0.93 0.61 2jpoA2 LEU 59 HD23 0.13 0.02 -0.14 -0.04 0.89 0.86 2jpoA2 ASP 60 H -0.06 0.11 -0.47 -0.55 8.40 7.43 2jpoA2 ASP 60 HA -0.10 0.19 0.21 -0.75 4.63 4.18 2jpoA2 ASP 60 HB2 0.00 0.02 0.07 -0.04 2.71 2.77 2jpoA2 ASP 60 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 2jpoA2 VAL 61 H -0.07 0.32 -0.76 -0.55 8.24 7.19 2jpoA2 VAL 61 HA -0.02 0.14 0.68 -0.75 4.13 4.17 2jpoA2 VAL 61 HB -0.01 0.08 0.08 -0.04 2.12 2.22 2jpoA2 VAL 61 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.82 2jpoA2 VAL 61 HG23 -0.00 -0.01 -0.16 -0.04 0.95 0.74 2jpoA2 VAL 62 H -0.09 0.65 0.13 -0.55 8.24 8.38 2jpoA2 VAL 62 HA -0.09 0.03 0.24 -0.75 4.13 3.55 2jpoA2 VAL 62 HB -0.28 0.07 0.12 -0.04 2.12 1.99 2jpoA2 VAL 62 HG13 -0.64 -0.04 -0.09 -0.04 0.97 0.16 2jpoA2 VAL 62 HG23 -0.08 0.04 -0.01 -0.04 0.95 0.85 2jpoA2 ASP 63 H -0.15 0.61 -0.22 -0.55 8.40 8.10 2jpoA2 ASP 63 HA -0.03 0.14 0.68 -0.75 4.63 4.67 2jpoA2 ASP 63 HB2 0.01 0.09 -0.13 -0.04 2.71 2.64 2jpoA2 ASP 63 HB3 -0.12 0.01 0.16 -0.04 2.70 2.70 2jpoA2 PRO 64 HA -0.02 0.22 0.51 -0.51 4.44 4.64 2jpoA2 PRO 64 HB2 0.00 0.01 0.06 -0.04 2.28 2.31 2jpoA2 PRO 64 HB3 -0.01 0.18 0.11 -0.04 2.02 2.26 2jpoA2 PRO 64 HG2 0.00 -0.01 -0.04 -0.04 2.03 1.95 2jpoA2 PRO 64 HG3 0.00 0.06 0.03 -0.04 2.03 2.08 2jpoA2 PRO 64 HD2 -0.00 0.02 0.08 -0.04 3.68 3.74 2jpoA2 PRO 64 HD3 -0.02 0.37 -0.20 -0.04 3.65 3.76 2jpoA2 ASP 65 H 0.01 -0.01 -0.42 -0.55 8.40 7.43 2jpoA2 ASP 65 HA 0.01 0.13 0.51 -0.75 4.63 4.52 2jpoA2 ASP 65 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 2jpoA2 ASP 65 HB3 0.03 -0.07 -0.04 -0.04 2.70 2.57 2jpoA2 GLY 66 H -0.00 0.18 -0.36 -0.55 8.43 7.70 2jpoA2 GLY 66 HA2 0.04 0.11 0.13 -0.51 4.01 3.78 2jpoA2 GLY 66 HA3 0.07 0.17 0.46 -0.51 4.01 4.20 2jpoA2 ASN 67 H 0.03 -0.05 -0.08 -0.55 8.53 7.89 2jpoA2 ASN 67 HA 0.10 0.15 0.27 -0.75 4.76 4.52 2jpoA2 ASN 67 HB2 0.31 -0.05 -0.08 -0.04 2.88 3.03 2jpoA2 ASN 67 HB3 0.13 -0.06 -0.51 -0.04 2.79 2.31 2jpoA2 ASN 67 HD21 0.04 0.06 -0.39 -0.04 7.03 6.70 2jpoA2 ASN 67 HD22 0.00 0.05 -0.21 -0.04 7.74 7.54 2jpoA2 LEU 68 H -0.12 0.01 0.00 -0.55 8.37 7.71 2jpoA2 LEU 68 HA -0.20 0.11 0.42 -0.75 4.35 3.93 2jpoA2 LEU 68 HB2 -0.55 -0.11 0.08 -0.04 1.64 1.01 2jpoA2 LEU 68 HB3 -0.40 0.12 0.10 -0.04 1.64 1.42 2jpoA2 LEU 68 HG -0.42 -0.02 -0.07 -0.04 1.64 1.09 2jpoA2 LEU 68 HD13 -0.33 0.03 -0.03 -0.04 0.93 0.56 2jpoA2 LEU 68 HD23 -1.37 -0.02 -0.06 -0.04 0.89 -0.60 2jpoA2 HIS 69 H -0.08 0.58 0.30 -0.55 8.41 8.66 2jpoA2 HIS 69 HA -0.11 0.05 0.40 -0.75 4.63 4.22 2jpoA2 HIS 69 HB2 -0.06 0.01 -0.02 -0.04 3.26 3.15 2jpoA2 HIS 69 HB3 -0.18 -0.11 0.16 -0.04 3.20 3.03 2jpoA2 HIS 69 HD2 -0.03 0.06 -0.33 -0.04 6.97 6.63 2jpoA2 HIS 69 HE1 -0.06 -0.07 -0.08 -0.04 7.75 7.50 2jpoA2 HIS 70 H -0.10 0.11 0.14 -0.55 8.41 8.02 2jpoA2 HIS 70 HA 0.02 0.30 0.60 -0.75 4.63 4.80 2jpoA2 HIS 70 HB2 0.04 -0.06 0.11 -0.04 3.26 3.31 2jpoA2 HIS 70 HB3 0.03 0.10 0.09 -0.04 3.20 3.37 2jpoA2 HIS 70 HD2 0.01 0.13 0.02 -0.04 6.97 7.08 2jpoA2 HIS 70 HE1 0.02 -0.02 0.03 -0.04 7.75 7.73 2jpoA2 GLY 71 H 0.11 0.88 0.34 -0.55 8.43 9.21 2jpoA2 GLY 71 HA2 0.10 0.02 0.26 -0.51 4.01 3.89 2jpoA2 GLY 71 HA3 0.11 0.02 0.46 -0.51 4.01 4.09 2jpoA2 ASN 72 H 0.07 0.54 -0.49 -0.55 8.53 8.10 2jpoA2 ASN 72 HA 0.07 0.02 0.79 -0.75 4.76 4.89 2jpoA2 ASN 72 HB2 0.09 0.25 -0.31 -0.04 2.88 2.87 2jpoA2 ASN 72 HB3 0.12 -0.06 0.01 -0.04 2.79 2.82 2jpoA2 ASN 72 HD21 0.12 0.08 -0.02 -0.04 7.03 7.17 2jpoA2 ASN 72 HD22 0.10 -0.03 0.03 -0.04 7.74 7.81 2jpoA2 ALA 73 H 0.05 0.24 -0.09 -0.55 8.40 8.05 2jpoA2 ALA 73 HA -0.00 0.14 0.68 -0.75 4.34 4.41 2jpoA2 ALA 73 HB3 0.06 0.06 -0.13 -0.04 1.41 1.36 2jpoA2 LYS 74 H 0.08 0.14 -0.30 -0.55 8.42 7.79 2jpoA2 LYS 74 HA 0.10 0.07 0.02 -0.75 4.32 3.76 2jpoA2 LYS 74 HB2 0.07 0.09 0.11 -0.04 1.87 2.10 2jpoA2 LYS 74 HB3 0.06 0.07 -0.03 -0.04 1.79 1.85 2jpoA2 LYS 74 HG2 0.06 -0.07 -0.11 -0.04 1.46 1.29 2jpoA2 LYS 74 HG3 0.07 0.01 -0.16 -0.04 1.46 1.33 2jpoA2 LYS 74 HD2 0.05 0.10 -0.02 -0.04 1.69 1.79 2jpoA2 LYS 74 HD3 0.05 0.02 -0.03 -0.04 1.68 1.67 2jpoA2 LYS 74 HE2 0.04 -0.10 -0.09 -0.04 2.99 2.80 2jpoA2 LYS 74 HE3 0.05 0.02 -0.22 -0.04 2.99 2.80 2jpoA2 ASP 75 H 0.09 0.20 -0.05 -0.55 8.40 8.09 2jpoA2 ASP 75 HA 0.05 0.06 0.32 -0.75 4.63 4.31 2jpoA2 ASP 75 HB2 0.09 0.05 0.12 -0.04 2.71 2.93 2jpoA2 ASP 75 HB3 0.10 0.08 -0.02 -0.04 2.70 2.82 2jpoA2 PHE 76 H 0.22 0.12 -0.73 -0.55 8.34 7.39 2jpoA2 PHE 76 HA 0.04 0.04 0.24 -0.75 4.62 4.19 2jpoA2 PHE 76 HB2 -0.03 -0.01 -0.26 -0.04 3.15 2.81 2jpoA2 PHE 76 HB3 0.00 0.12 -0.12 -0.04 3.06 3.02 2jpoA2 PHE 76 HD2 -0.02 -0.03 -0.14 -0.04 7.28 7.06 2jpoA2 PHE 76 HE2 -0.22 0.02 -0.18 -0.04 7.38 6.96 2jpoA2 PHE 76 HZ -0.65 -0.02 -0.04 -0.04 7.32 6.57 2jpoA2 ALA 77 H 0.23 0.67 -0.15 -0.55 8.40 8.60 2jpoA2 ALA 77 HA 0.05 -0.02 0.25 -0.75 4.34 3.87 2jpoA2 ALA 77 HB3 0.14 0.02 0.01 -0.04 1.41 1.53 2jpoA2 MET 78 H 0.04 0.56 -0.28 -0.55 8.47 8.25 2jpoA2 MET 78 HA -0.02 0.18 0.45 -0.75 4.52 4.38 2jpoA2 MET 78 HB2 0.00 0.16 0.14 -0.04 2.15 2.41 2jpoA2 MET 78 HB3 -0.01 -0.01 0.07 -0.04 2.03 2.03 2jpoA2 MET 78 HG2 0.03 0.02 -0.05 -0.04 2.63 2.59 2jpoA2 MET 78 HG3 0.03 -0.05 -0.15 -0.04 2.56 2.34 2jpoA2 MET 78 HE3 0.02 -0.03 -0.14 -0.04 2.10 1.91 2jpoA2 LYS 79 H -0.07 0.46 -0.23 -0.55 8.42 8.03 2jpoA2 LYS 79 HA -0.17 0.05 0.50 -0.75 4.32 3.94 2jpoA2 LYS 79 HB2 -0.20 0.06 0.13 -0.04 1.87 1.83 2jpoA2 LYS 79 HB3 -0.35 -0.08 0.13 -0.04 1.79 1.45 2jpoA2 LYS 79 HG2 -0.06 -0.02 0.00 -0.04 1.46 1.34 2jpoA2 LYS 79 HG3 -0.04 -0.08 -0.07 -0.04 1.46 1.22 2jpoA2 LYS 79 HD2 -0.05 -0.01 -0.04 -0.04 1.69 1.56 2jpoA2 LYS 79 HD3 -0.11 -0.03 0.01 -0.04 1.68 1.51 2jpoA2 LYS 79 HE2 -0.13 0.04 0.07 -0.04 2.99 2.93 2jpoA2 LYS 79 HE3 -0.07 -0.01 -0.04 -0.04 2.99 2.82 2jpoA2 HIS 80 H -0.12 0.27 -0.58 -0.55 8.41 7.44 2jpoA2 HIS 80 HA -0.16 0.17 0.87 -0.75 4.63 4.75 2jpoA2 HIS 80 HB2 -0.40 0.01 -0.05 -0.04 3.26 2.79 2jpoA2 HIS 80 HB3 -0.22 -0.15 0.11 -0.04 3.20 2.90 2jpoA2 HIS 80 HD2 -1.59 0.06 -0.18 -0.04 6.97 5.23 2jpoA2 HIS 80 HE1 -0.16 -0.14 0.10 -0.04 7.75 7.51 2jpoA2 GLY 81 H -0.04 0.25 0.19 -0.55 8.43 8.28 2jpoA2 GLY 81 HA2 -0.03 0.05 0.28 -0.51 4.01 3.79 2jpoA2 GLY 81 HA3 0.01 0.14 0.94 -0.51 4.01 4.60 2jpoA2 ALA 82 H -0.02 0.34 0.28 -0.55 8.40 8.45 2jpoA2 ALA 82 HA -0.11 0.16 0.78 -0.75 4.34 4.41 2jpoA2 ALA 82 HB3 0.07 -0.02 -0.13 -0.04 1.41 1.29 2jpoA2 ASP 83 H -0.06 0.11 0.25 -0.55 8.40 8.15 2jpoA2 ASP 83 HA -0.02 0.27 0.63 -0.75 4.63 4.76 2jpoA2 ASP 83 HB2 -0.05 -0.12 0.02 -0.04 2.71 2.52 2jpoA2 ASP 83 HB3 -0.03 -0.01 0.20 -0.04 2.70 2.83 2jpoA2 GLU 84 H -0.00 0.29 0.13 -0.55 8.60 8.47 2jpoA2 GLU 84 HA 0.03 0.04 0.23 -0.75 4.29 3.83 2jpoA2 GLU 84 HB2 0.00 0.01 0.15 -0.04 2.09 2.21 2jpoA2 GLU 84 HB3 0.01 0.09 -0.05 -0.04 1.99 1.99 2jpoA2 GLU 84 HG2 0.02 0.05 0.06 -0.04 2.34 2.43 2jpoA2 GLU 84 HG3 0.02 -0.04 0.04 -0.04 2.34 2.33 2jpoA2 THR 85 H -0.01 -0.01 -0.59 -0.55 8.28 7.12 2jpoA2 THR 85 HA 0.02 0.21 0.82 -0.75 4.39 4.69 2jpoA2 THR 85 HB -0.04 -0.09 0.14 -0.04 4.32 4.28 2jpoA2 THR 85 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 2jpoA2 MET 86 H -0.04 0.07 0.12 -0.55 8.47 8.06 2jpoA2 MET 86 HA 0.18 0.12 0.35 -0.75 4.52 4.42 2jpoA2 MET 86 HB2 -0.06 -0.23 0.26 -0.04 2.15 2.07 2jpoA2 MET 86 HB3 -0.01 0.08 0.06 -0.04 2.03 2.12 2jpoA2 MET 86 HG2 -0.90 0.11 0.08 -0.04 2.63 1.87 2jpoA2 MET 86 HG3 -0.28 -0.07 0.14 -0.04 2.56 2.31 2jpoA2 MET 86 HE3 -0.94 0.04 0.10 -0.04 2.10 1.27 2jpoA2 ALA 87 H 0.07 0.65 -0.07 -0.55 8.40 8.50 2jpoA2 ALA 87 HA 0.16 0.07 0.33 -0.75 4.34 4.14 2jpoA2 ALA 87 HB3 0.08 -0.01 -0.15 -0.04 1.41 1.28 2jpoA2 GLN 88 H 0.07 0.19 -0.48 -0.55 8.47 7.70 2jpoA2 GLN 88 HA 0.04 0.02 0.48 -0.75 4.36 4.15 2jpoA2 GLN 88 HB2 0.04 0.00 0.12 -0.04 2.15 2.28 2jpoA2 GLN 88 HB3 0.05 0.17 0.17 -0.04 2.02 2.37 2jpoA2 GLN 88 HG2 0.04 -0.05 0.06 -0.04 2.40 2.40 2jpoA2 GLN 88 HG3 0.04 0.02 0.05 -0.04 2.39 2.46 2jpoA2 GLN 88 HE21 0.04 -0.01 -0.18 -0.04 6.97 6.79 2jpoA2 GLN 88 HE22 0.04 0.05 -0.07 -0.04 7.69 7.67 2jpoA2 GLN 89 H 0.11 0.58 -0.11 -0.55 8.47 8.50 2jpoA2 GLN 89 HA 0.07 0.04 0.39 -0.75 4.36 4.10 2jpoA2 GLN 89 HB2 0.30 0.10 0.17 -0.04 2.15 2.68 2jpoA2 GLN 89 HB3 0.15 0.03 0.00 -0.04 2.02 2.17 2jpoA2 GLN 89 HG2 0.10 -0.02 0.01 -0.04 2.40 2.45 2jpoA2 GLN 89 HG3 0.18 -0.11 -0.17 -0.04 2.39 2.25 2jpoA2 GLN 89 HE21 0.34 -0.09 -0.01 -0.04 6.97 7.17 2jpoA2 GLN 89 HE22 0.30 0.12 0.06 -0.04 7.69 8.13 2jpoA2 LEU 90 H 0.16 0.47 -0.18 -0.55 8.37 8.27 2jpoA2 LEU 90 HA 0.02 0.05 0.34 -0.75 4.35 4.01 2jpoA2 LEU 90 HB2 0.19 0.09 0.09 -0.04 1.64 1.96 2jpoA2 LEU 90 HB3 0.36 -0.02 0.01 -0.04 1.64 1.96 2jpoA2 LEU 90 HG 0.30 0.24 0.06 -0.04 1.64 2.19 2jpoA2 LEU 90 HD13 0.24 -0.00 -0.09 -0.04 0.93 1.03 2jpoA2 LEU 90 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 2jpoA2 VAL 91 H 0.05 0.42 -0.21 -0.55 8.24 7.95 2jpoA2 VAL 91 HA -0.11 -0.01 0.43 -0.75 4.13 3.69 2jpoA2 VAL 91 HB -0.02 0.06 0.20 -0.04 2.12 2.32 2jpoA2 VAL 91 HG13 -0.18 0.01 -0.08 -0.04 0.97 0.68 2jpoA2 VAL 91 HG23 -0.15 -0.02 0.02 -0.04 0.95 0.77 2jpoA2 ASP 92 H -0.03 0.66 -0.18 -0.55 8.40 8.30 2jpoA2 ASP 92 HA -0.00 -0.01 0.34 -0.75 4.63 4.21 2jpoA2 ASP 92 HB2 0.02 0.06 0.11 -0.04 2.71 2.85 2jpoA2 ASP 92 HB3 0.01 0.11 0.09 -0.04 2.70 2.88 2jpoA2 ILE 93 H -0.04 0.44 -0.22 -0.55 8.25 7.88 2jpoA2 ILE 93 HA -0.08 0.06 0.58 -0.75 4.18 3.98 2jpoA2 ILE 93 HB -0.60 0.09 0.09 -0.04 1.89 1.43 2jpoA2 ILE 93 HG12 -0.20 -0.01 -0.06 -0.04 1.49 1.18 2jpoA2 ILE 93 HG13 -0.21 0.14 -0.07 -0.04 1.21 1.02 2jpoA2 ILE 93 HG23 -0.55 -0.00 -0.07 -0.04 0.93 0.27 2jpoA2 ILE 93 HD13 -0.49 -0.01 -0.22 -0.04 0.88 0.12 2jpoA2 ILE 94 H 0.13 0.45 -0.20 -0.55 8.25 8.08 2jpoA2 ILE 94 HA 0.31 0.06 0.41 -0.75 4.18 4.20 2jpoA2 ILE 94 HB 0.35 -0.01 -0.00 -0.04 1.89 2.19 2jpoA2 ILE 94 HG12 0.11 0.02 -0.09 -0.04 1.49 1.49 2jpoA2 ILE 94 HG13 0.17 -0.04 -0.00 -0.04 1.21 1.29 2jpoA2 ILE 94 HG23 0.08 0.03 0.03 -0.04 0.93 1.03 2jpoA2 ILE 94 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 2jpoA2 HIS 95 H 0.07 0.65 -0.02 -0.55 8.41 8.57 2jpoA2 HIS 95 HA 0.06 0.02 0.49 -0.75 4.63 4.44 2jpoA2 HIS 95 HB2 0.05 0.04 0.12 -0.04 3.26 3.43 2jpoA2 HIS 95 HB3 0.04 -0.03 0.03 -0.04 3.20 3.20 2jpoA2 HIS 95 HD2 0.06 -0.06 -0.13 -0.04 6.97 6.80 2jpoA2 HIS 95 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.73 2jpoA2 GLY 96 H 0.12 0.45 -0.36 -0.55 8.43 8.10 2jpoA2 GLY 96 HA2 0.07 -0.01 0.34 -0.51 4.01 3.90 2jpoA2 GLY 96 HA3 0.05 0.11 0.35 -0.51 4.01 4.01 2jpoA2 CYS 97 H 0.10 0.69 -0.11 -0.55 8.50 8.63 2jpoA2 CYS 97 HA 0.06 0.02 0.32 -0.75 4.58 4.22 2jpoA2 CYS 97 HB2 0.17 0.08 0.14 -0.04 2.97 3.32 2jpoA2 CYS 97 HB3 0.12 -0.06 0.02 -0.04 2.97 3.01 2jpoA2 GLU 98 H 0.12 0.69 -0.13 -0.55 8.60 8.73 2jpoA2 GLU 98 HA 0.06 -0.04 0.39 -0.75 4.29 3.95 2jpoA2 GLU 98 HB2 0.06 -0.09 0.06 -0.04 2.09 2.08 2jpoA2 GLU 98 HB3 0.11 0.09 0.09 -0.04 1.99 2.25 2jpoA2 GLU 98 HG2 0.09 0.15 0.18 -0.04 2.34 2.71 2jpoA2 GLU 98 HG3 0.03 0.00 -0.14 -0.04 2.34 2.19 2jpoA2 LYS 99 H 0.06 0.45 -0.21 -0.55 8.42 8.16 2jpoA2 LYS 99 HA 0.02 -0.01 0.48 -0.75 4.32 4.05 2jpoA2 LYS 99 HB2 0.04 0.20 0.19 -0.04 1.87 2.26 2jpoA2 LYS 99 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 2jpoA2 LYS 99 HG2 0.02 -0.06 0.01 -0.04 1.46 1.39 2jpoA2 LYS 99 HG3 0.01 -0.05 0.04 -0.04 1.46 1.42 2jpoA2 LYS 99 HD2 0.02 0.20 0.06 -0.04 1.69 1.93 2jpoA2 LYS 99 HD3 -0.01 -0.08 0.00 -0.04 1.68 1.54 2jpoA2 LYS 99 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jpoA2 LYS 99 HE3 0.01 -0.04 -0.21 -0.04 2.99 2.71 2jpoA2 SER 100 H 0.04 0.52 -0.05 -0.55 8.46 8.43 2jpoA2 SER 100 HA 0.02 -0.02 0.31 -0.75 4.49 4.04 2jpoA2 SER 100 HB2 0.04 0.04 0.10 -0.04 3.95 4.08 2jpoA2 SER 100 HB3 0.02 -0.08 -0.00 -0.04 3.93 3.82 2jpoA2 ALA 101 H 0.03 0.30 -0.57 -0.55 8.40 7.61 2jpoA2 ALA 101 HA 0.02 -0.06 0.42 -0.75 4.34 3.96 2jpoA2 ALA 101 HB3 0.03 -0.01 0.12 -0.04 1.41 1.50 2jpoA2 PRO 102 HA 0.01 0.15 0.40 -0.51 4.44 4.49 2jpoA2 PRO 102 HB2 0.00 0.01 0.00 -0.04 2.28 2.25 2jpoA2 PRO 102 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2jpoA2 PRO 102 HG2 0.00 -0.04 -0.03 -0.04 2.03 1.92 2jpoA2 PRO 102 HG3 0.00 0.01 0.06 -0.04 2.03 2.06 2jpoA2 PRO 102 HD2 0.01 0.00 0.24 -0.04 3.68 3.89 2jpoA2 PRO 102 HD3 0.01 0.20 0.24 -0.04 3.65 4.06 2jpoA2 PRO 103 HA 0.00 0.10 0.47 -0.51 4.44 4.50 2jpoA2 PRO 103 HB2 0.00 -0.03 0.15 -0.04 2.28 2.37 2jpoA2 PRO 103 HB3 0.00 0.06 0.12 -0.04 2.02 2.15 2jpoA2 PRO 103 HG2 0.00 -0.00 0.15 -0.04 2.03 2.14 2jpoA2 PRO 103 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 2jpoA2 PRO 103 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 2jpoA2 PRO 103 HD3 0.00 0.19 0.17 -0.04 3.65 3.97 2jpoA2 ASN 104 H 0.00 0.53 0.08 -0.55 8.53 8.60 2jpoA2 ASN 104 HA -0.00 0.07 0.33 -0.75 4.76 4.41 2jpoA2 ASN 104 HB2 -0.00 0.11 -0.09 -0.04 2.88 2.86 2jpoA2 ASN 104 HB3 -0.00 0.04 0.02 -0.04 2.79 2.80 2jpoA2 ASN 104 HD21 -0.00 0.08 -0.13 -0.04 7.03 6.93 2jpoA2 ASN 104 HD22 -0.01 -0.09 -0.09 -0.04 7.74 7.51 2jpoA2 ASP 105 H -0.00 0.18 -0.02 -0.55 8.40 8.02 2jpoA2 ASP 105 HA 0.00 0.11 0.59 -0.75 4.63 4.58 2jpoA2 ASP 105 HB2 -0.00 -0.01 0.18 -0.04 2.71 2.84 2jpoA2 ASP 105 HB3 -0.00 0.01 0.04 -0.04 2.70 2.71 2jpoA2 ASP 106 H -0.00 0.46 0.38 -0.55 8.40 8.68 2jpoA2 ASP 106 HA -0.00 0.09 0.65 -0.75 4.63 4.61 2jpoA2 ASP 106 HB2 -0.00 0.16 -0.18 -0.04 2.71 2.64 2jpoA2 ASP 106 HB3 -0.01 -0.17 0.04 -0.04 2.70 2.53 2jpoA2 LYS 107 H -0.01 0.22 0.16 -0.55 8.42 8.24 2jpoA2 LYS 107 HA -0.01 0.19 0.12 -0.75 4.32 3.88 2jpoA2 LYS 107 HB2 -0.01 0.12 0.07 -0.04 1.87 2.02 2jpoA2 LYS 107 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 2jpoA2 LYS 107 HG2 -0.01 -0.21 0.14 -0.04 1.46 1.34 2jpoA2 LYS 107 HG3 -0.01 0.07 -0.10 -0.04 1.46 1.38 2jpoA2 LYS 107 HD2 -0.01 0.07 -0.00 -0.04 1.69 1.71 2jpoA2 LYS 107 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 2jpoA2 LYS 107 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2jpoA2 LYS 107 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2jpoA2 CYS 108 H -0.01 -0.01 0.01 -0.55 8.50 7.94 2jpoA2 CYS 108 HA -0.02 0.27 0.52 -0.75 4.58 4.60 2jpoA2 CYS 108 HB2 -0.02 -0.04 0.02 -0.04 2.97 2.89 2jpoA2 CYS 108 HB3 -0.02 0.07 -0.02 -0.04 2.97 2.96 2jpoA2 MET 109 H -0.01 -0.04 -0.23 -0.55 8.47 7.63 2jpoA2 MET 109 HA -0.02 0.10 0.17 -0.75 4.52 4.01 2jpoA2 MET 109 HB2 -0.01 0.04 -0.00 -0.04 2.15 2.14 2jpoA2 MET 109 HB3 -0.01 0.12 -0.01 -0.04 2.03 2.09 2jpoA2 MET 109 HG2 -0.02 -0.14 -0.06 -0.04 2.63 2.38 2jpoA2 MET 109 HG3 -0.01 0.00 -0.00 -0.04 2.56 2.51 2jpoA2 MET 109 HE3 -0.02 0.02 -0.10 -0.04 2.10 1.96 2jpoA2 LYS 110 H -0.00 0.43 -0.04 -0.55 8.42 8.26 2jpoA2 LYS 110 HA 0.00 0.14 0.74 -0.75 4.32 4.45 2jpoA2 LYS 110 HB2 0.00 0.01 0.35 -0.04 1.87 2.19 2jpoA2 LYS 110 HB3 0.00 0.04 0.19 -0.04 1.79 1.98 2jpoA2 LYS 110 HG2 0.02 -0.09 -0.00 -0.04 1.46 1.35 2jpoA2 LYS 110 HG3 0.01 0.11 0.04 -0.04 1.46 1.57 2jpoA2 LYS 110 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 2jpoA2 LYS 110 HD3 0.02 0.15 0.01 -0.04 1.68 1.82 2jpoA2 LYS 110 HE2 0.01 0.05 -0.02 -0.04 2.99 2.99 2jpoA2 LYS 110 HE3 0.00 -0.12 0.02 -0.04 2.99 2.85 2jpoA2 THR 111 H -0.00 0.22 -0.30 -0.55 8.28 7.65 2jpoA2 THR 111 HA 0.02 0.03 0.20 -0.75 4.39 3.89 2jpoA2 THR 111 HB -0.01 0.13 0.17 -0.04 4.32 4.57 2jpoA2 THR 111 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.14 2jpoA2 ILE 112 H -0.02 0.29 -0.38 -0.55 8.25 7.58 2jpoA2 ILE 112 HA -0.10 -0.02 0.49 -0.75 4.18 3.80 2jpoA2 ILE 112 HB -0.04 0.13 0.14 -0.04 1.89 2.08 2jpoA2 ILE 112 HG12 -0.14 -0.07 0.01 -0.04 1.49 1.24 2jpoA2 ILE 112 HG13 -0.09 -0.01 0.06 -0.04 1.21 1.13 2jpoA2 ILE 112 HG23 -0.05 0.01 -0.11 -0.04 0.93 0.74 2jpoA2 ILE 112 HD13 -0.05 -0.07 -0.03 -0.04 0.88 0.69 2jpoA2 ASP 113 H 0.00 0.43 -0.11 -0.55 8.40 8.18 2jpoA2 ASP 113 HA 0.03 0.01 0.47 -0.75 4.63 4.38 2jpoA2 ASP 113 HB2 0.01 0.00 0.19 -0.04 2.71 2.87 2jpoA2 ASP 113 HB3 0.02 0.12 0.23 -0.04 2.70 3.03 2jpoA2 VAL 114 H 0.04 0.53 -0.09 -0.55 8.24 8.17 2jpoA2 VAL 114 HA 0.10 0.07 0.14 -0.75 4.13 3.68 2jpoA2 VAL 114 HB 0.06 0.00 0.03 -0.04 2.12 2.17 2jpoA2 VAL 114 HG13 0.11 -0.03 -0.15 -0.04 0.97 0.86 2jpoA2 VAL 114 HG23 0.05 0.10 -0.11 -0.04 0.95 0.95 2jpoA2 ALA 115 H 0.07 0.61 -0.24 -0.55 8.40 8.29 2jpoA2 ALA 115 HA 0.20 -0.02 0.40 -0.75 4.34 4.17 2jpoA2 ALA 115 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2jpoA2 MET 116 H 0.17 0.59 -0.04 -0.55 8.47 8.64 2jpoA2 MET 116 HA 0.16 0.05 0.58 -0.75 4.52 4.56 2jpoA2 MET 116 HB2 0.04 -0.01 0.08 -0.04 2.15 2.22 2jpoA2 MET 116 HB3 0.23 -0.08 0.13 -0.04 2.03 2.28 2jpoA2 MET 116 HG2 0.07 0.17 0.20 -0.04 2.63 3.03 2jpoA2 MET 116 HG3 0.05 0.06 0.04 -0.04 2.56 2.67 2jpoA2 MET 116 HE3 -0.00 -0.04 -0.04 -0.04 2.10 1.98 2jpoA2 CYS 117 H 0.11 0.78 -0.05 -0.55 8.50 8.80 2jpoA2 CYS 117 HA 0.05 0.00 0.46 -0.75 4.58 4.34 2jpoA2 CYS 117 HB2 0.06 0.00 0.02 -0.04 2.97 3.01 2jpoA2 CYS 117 HB3 0.10 0.11 0.08 -0.04 2.97 3.22 2jpoA2 PHE 118 H 0.28 0.47 -0.33 -0.55 8.34 8.21 2jpoA2 PHE 118 HA 0.04 0.01 0.25 -0.75 4.62 4.17 2jpoA2 PHE 118 HB2 0.11 0.13 0.12 -0.04 3.15 3.46 2jpoA2 PHE 118 HB3 0.15 0.13 0.22 -0.04 3.06 3.52 2jpoA2 PHE 118 HD2 0.07 0.02 -0.19 -0.04 7.28 7.13 2jpoA2 PHE 118 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.35 2jpoA2 PHE 118 HZ -0.01 -0.07 -0.01 -0.04 7.32 7.19 2jpoA2 LYS 119 H 0.31 0.39 -0.02 -0.55 8.42 8.55 2jpoA2 LYS 119 HA 0.06 -0.03 0.43 -0.75 4.32 4.02 2jpoA2 LYS 119 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 2jpoA2 LYS 119 HB3 0.12 -0.05 0.10 -0.04 1.79 1.92 2jpoA2 LYS 119 HG2 -0.22 -0.02 0.06 -0.04 1.46 1.24 2jpoA2 LYS 119 HG3 0.00 0.12 0.15 -0.04 1.46 1.69 2jpoA2 LYS 119 HD2 -0.20 0.02 0.03 -0.04 1.69 1.50 2jpoA2 LYS 119 HD3 -0.16 -0.02 -0.08 -0.04 1.68 1.38 2jpoA2 LYS 119 HE2 -0.60 0.06 -0.04 -0.04 2.99 2.38 2jpoA2 LYS 119 HE3 -1.55 -0.11 -0.04 -0.04 2.99 1.24 2jpoA2 LYS 120 H 0.05 0.39 -0.51 -0.55 8.42 7.80 2jpoA2 LYS 120 HA 0.08 0.02 0.59 -0.75 4.32 4.26 2jpoA2 LYS 120 HB2 0.02 0.11 0.23 -0.04 1.87 2.19 2jpoA2 LYS 120 HB3 0.00 -0.08 0.03 -0.04 1.79 1.71 2jpoA2 LYS 120 HG2 -0.02 -0.07 0.04 -0.04 1.46 1.37 2jpoA2 LYS 120 HG3 -0.01 0.04 0.02 -0.04 1.46 1.48 2jpoA2 LYS 120 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.50 2jpoA2 LYS 120 HD3 0.01 0.04 -0.30 -0.04 1.68 1.39 2jpoA2 LYS 120 HE2 0.00 0.04 -0.00 -0.04 2.99 2.98 2jpoA2 LYS 120 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2jpoA2 GLU 121 H -0.03 0.67 0.00 -0.55 8.60 8.70 2jpoA2 GLU 121 HA -0.03 -0.01 0.39 -0.75 4.29 3.89 2jpoA2 GLU 121 HB2 -0.14 0.20 0.19 -0.04 2.09 2.29 2jpoA2 GLU 121 HB3 -0.15 -0.10 0.07 -0.04 1.99 1.77 2jpoA2 GLU 121 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.28 2jpoA2 GLU 121 HG3 -0.04 -0.02 -0.00 -0.04 2.34 2.24 2jpoA2 ILE 122 H -0.12 0.35 -0.35 -0.55 8.25 7.58 2jpoA2 ILE 122 HA -0.31 -0.01 0.52 -0.75 4.18 3.62 2jpoA2 ILE 122 HB -0.15 0.26 0.17 -0.04 1.89 2.13 2jpoA2 ILE 122 HG12 -0.37 -0.08 -0.04 -0.04 1.49 0.97 2jpoA2 ILE 122 HG13 -0.28 0.19 -0.23 -0.04 1.21 0.85 2jpoA2 ILE 122 HG23 -0.28 -0.01 0.05 -0.04 0.93 0.64 2jpoA2 ILE 122 HD13 0.17 -0.02 -0.04 -0.04 0.88 0.95 2jpoA2 HIS 123 H 0.01 0.43 -0.40 -0.55 8.41 7.91 2jpoA2 HIS 123 HA -0.06 0.01 0.37 -0.75 4.63 4.20 2jpoA2 HIS 123 HB2 -0.05 0.25 0.15 -0.04 3.26 3.56 2jpoA2 HIS 123 HB3 -0.04 -0.08 0.12 -0.04 3.20 3.16 2jpoA2 HIS 123 HD2 -0.06 0.26 0.20 -0.04 6.97 7.33 2jpoA2 HIS 123 HE1 -0.03 -0.04 0.02 -0.04 7.75 7.66 2jpoA2 LYS 124 H -0.06 0.54 -0.58 -0.55 8.42 7.77 2jpoA2 LYS 124 HA 0.01 0.14 0.79 -0.75 4.32 4.51 2jpoA2 LYS 124 HB2 0.00 -0.05 0.16 -0.04 1.87 1.94 2jpoA2 LYS 124 HB3 0.01 0.00 -0.06 -0.04 1.79 1.70 2jpoA2 LYS 124 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 2jpoA2 LYS 124 HG3 -0.04 0.12 0.07 -0.04 1.46 1.57 2jpoA2 LYS 124 HD2 -0.07 -0.02 0.00 -0.04 1.69 1.56 2jpoA2 LYS 124 HD3 -0.06 0.02 -0.19 -0.04 1.68 1.41 2jpoA2 LYS 124 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 2jpoA2 LYS 124 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 2jpoA2 LEU 125 H -0.12 0.44 -0.02 -0.55 8.37 8.12 2jpoA2 LEU 125 HA 0.05 0.10 0.82 -0.75 4.35 4.57 2jpoA2 LEU 125 HB2 -0.43 0.30 0.22 -0.04 1.64 1.69 2jpoA2 LEU 125 HB3 -0.68 -0.14 0.02 -0.04 1.64 0.80 2jpoA2 LEU 125 HG -0.24 0.08 -0.05 -0.04 1.64 1.39 2jpoA2 LEU 125 HD13 -0.72 -0.00 0.02 -0.04 0.93 0.18 2jpoA2 LEU 125 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.82 2jpoA2 ASN 126 H -0.07 0.25 0.03 -0.55 8.53 8.20 2jpoA2 ASN 126 HA 0.02 0.06 0.27 -0.75 4.76 4.36 2jpoA2 ASN 126 HB2 0.12 0.07 0.14 -0.04 2.88 3.17 2jpoA2 ASN 126 HB3 0.07 -0.04 0.11 -0.04 2.79 2.88 2jpoA2 ASN 126 HD21 0.03 0.09 -0.16 -0.04 7.03 6.94 2jpoA2 ASN 126 HD22 0.04 0.04 -0.28 -0.04 7.74 7.49 2jpoA2 TRP 127 H 0.11 0.05 -0.71 -0.55 7.97 6.87 2jpoA2 TRP 127 HA -0.01 0.18 0.76 -0.75 4.62 4.79 2jpoA2 TRP 127 HB2 -0.00 -0.02 0.05 -0.04 3.23 3.21 2jpoA2 TRP 127 HB3 -0.01 0.03 0.00 -0.04 3.23 3.21 2jpoA2 TRP 127 HD1 -0.01 0.28 -0.09 -0.04 7.22 7.36 2jpoA2 TRP 127 HE1 -0.01 -0.00 0.01 -0.04 10.20 10.15 2jpoA2 TRP 127 HE3 0.01 0.15 -0.29 -0.04 7.59 7.41 2jpoA2 TRP 127 HZ2 0.01 -0.00 0.03 -0.04 7.44 7.44 2jpoA2 TRP 127 HZ3 0.02 -0.06 -0.00 -0.04 7.13 7.05 2jpoA2 TRP 127 HH2 0.04 -0.06 -0.06 -0.04 7.19 7.06 2jpoA2 VAL 128 H 0.26 0.18 0.05 -0.55 8.24 8.18 2jpoA2 VAL 128 HA -0.18 0.21 0.79 -0.75 4.13 4.20 2jpoA2 VAL 128 HB 0.06 -0.06 0.15 -0.04 2.12 2.23 2jpoA2 VAL 128 HG13 -0.00 0.01 -0.05 -0.04 0.97 0.89 2jpoA2 VAL 128 HG23 -0.04 0.01 -0.12 -0.04 0.95 0.76 2jpoA2 PRO 129 HA 0.20 0.06 0.61 -0.51 4.44 4.81 2jpoA2 PRO 129 HB2 -0.06 -0.00 -0.08 -0.04 2.28 2.10 2jpoA2 PRO 129 HB3 -0.58 -0.01 0.03 -0.04 2.02 1.42 2jpoA2 PRO 129 HG2 -0.16 0.05 0.00 -0.04 2.03 1.88 2jpoA2 PRO 129 HG3 -0.54 0.04 -0.02 -0.04 2.03 1.47 2jpoA2 PRO 129 HD2 -0.33 0.16 0.20 -0.04 3.68 3.67 2jpoA2 PRO 129 HD3 -1.01 0.16 -0.14 -0.04 3.65 2.62 2jpoA2 ASN 130 H 0.17 0.07 0.14 -0.55 8.53 8.36 2jpoA2 ASN 130 HA 0.05 0.19 0.46 -0.75 4.76 4.71 2jpoA2 ASN 130 HB2 0.07 -0.21 0.09 -0.04 2.88 2.79 2jpoA2 ASN 130 HB3 0.03 -0.13 0.12 -0.04 2.79 2.76 2jpoA2 ASN 130 HD21 0.08 -0.11 0.05 -0.04 7.03 7.01 2jpoA2 ASN 130 HD22 0.08 0.16 0.16 -0.04 7.74 8.09 2jpoA2 MET 131 H 0.00 0.21 0.18 -0.55 8.47 8.31 2jpoA2 MET 131 HA -0.11 0.16 0.40 -0.75 4.52 4.22 2jpoA2 MET 131 HB2 -0.06 -0.06 0.11 -0.04 2.15 2.10 2jpoA2 MET 131 HB3 -0.25 0.02 0.03 -0.04 2.03 1.79 2jpoA2 MET 131 HG2 -0.01 -0.01 0.12 -0.04 2.63 2.70 2jpoA2 MET 131 HG3 -0.04 0.00 0.05 -0.04 2.56 2.54 2jpoA2 MET 131 HE3 -0.01 -0.02 -0.03 -0.04 2.10 2.00 2jpoA2 ASP 132 H 0.01 0.07 -0.20 -0.55 8.40 7.73 2jpoA2 ASP 132 HA 0.29 0.09 0.54 -0.75 4.63 4.80 2jpoA2 ASP 132 HB2 -0.55 0.05 -0.05 -0.04 2.71 2.12 2jpoA2 ASP 132 HB3 -0.30 0.02 0.09 -0.04 2.70 2.46 2jpoA2 LEU 133 H 0.04 0.09 -0.15 -0.55 8.37 7.80 2jpoA2 LEU 133 HA 0.18 0.01 0.20 -0.75 4.35 3.97 2jpoA2 LEU 133 HB2 0.11 -0.03 0.08 -0.04 1.64 1.77 2jpoA2 LEU 133 HB3 0.13 0.09 -0.14 -0.04 1.64 1.68 2jpoA2 LEU 133 HG 0.30 0.02 -0.07 -0.04 1.64 1.85 2jpoA2 LEU 133 HD13 0.13 -0.00 -0.10 -0.04 0.93 0.92 2jpoA2 LEU 133 HD23 0.32 0.01 -0.04 -0.04 0.89 1.14 2jpoA2 VAL 134 H -0.00 0.64 -0.27 -0.55 8.24 8.06 2jpoA2 VAL 134 HA 0.04 0.04 0.43 -0.75 4.13 3.88 2jpoA2 VAL 134 HB -0.09 0.02 0.06 -0.04 2.12 2.07 2jpoA2 VAL 134 HG13 0.27 -0.00 -0.11 -0.04 0.97 1.09 2jpoA2 VAL 134 HG23 0.09 0.04 -0.11 -0.04 0.95 0.93 2jpoA2 ILE 135 H -0.28 0.48 -0.12 -0.55 8.25 7.78 2jpoA2 ILE 135 HA -0.69 0.05 0.42 -0.75 4.18 3.21 2jpoA2 ILE 135 HB -0.15 0.11 0.17 -0.04 1.89 1.98 2jpoA2 ILE 135 HG12 -3.40 -0.04 -0.01 -0.04 1.49 -1.99 2jpoA2 ILE 135 HG13 -1.16 0.04 0.09 -0.04 1.21 0.15 2jpoA2 ILE 135 HG23 -0.35 -0.02 -0.06 -0.04 0.93 0.45 2jpoA2 ILE 135 HD13 -1.23 -0.01 -0.01 -0.04 0.88 -0.42 2jpoA2 GLY 136 H -0.06 0.75 -0.04 -0.55 8.43 8.53 2jpoA2 GLY 136 HA2 -0.37 -0.01 0.28 -0.51 4.01 3.41 2jpoA2 GLY 136 HA3 -0.14 0.02 0.20 -0.51 4.01 3.58 2jpoA2 GLU 137 H -0.13 0.38 -0.50 -0.55 8.60 7.80 2jpoA2 GLU 137 HA -0.03 -0.03 0.35 -0.75 4.29 3.82 2jpoA2 GLU 137 HB2 -0.00 0.17 0.07 -0.04 2.09 2.28 2jpoA2 GLU 137 HB3 -0.35 0.06 0.02 -0.04 1.99 1.68 2jpoA2 GLU 137 HG2 0.30 0.11 -0.30 -0.04 2.34 2.41 2jpoA2 GLU 137 HG3 0.08 -0.03 -0.12 -0.04 2.34 2.23 2jpoA2 VAL 138 H -0.27 0.33 -0.06 -0.55 8.24 7.69 2jpoA2 VAL 138 HA -0.05 0.03 0.38 -0.75 4.13 3.74 2jpoA2 VAL 138 HB -0.14 0.08 0.14 -0.04 2.12 2.16 2jpoA2 VAL 138 HG13 0.10 0.04 0.06 -0.04 0.97 1.13 2jpoA2 VAL 138 HG23 0.06 -0.01 -0.02 -0.04 0.95 0.94 2jpoA2 LEU 139 H -0.10 0.50 -0.13 -0.55 8.37 8.10 2jpoA2 LEU 139 HA -0.04 -0.01 0.28 -0.75 4.35 3.83 2jpoA2 LEU 139 HB2 -0.17 0.10 0.00 -0.04 1.64 1.54 2jpoA2 LEU 139 HB3 -0.15 -0.00 -0.22 -0.04 1.64 1.22 2jpoA2 LEU 139 HG -0.06 -0.02 -0.42 -0.04 1.64 1.10 2jpoA2 LEU 139 HD13 -0.02 0.03 -0.05 -0.04 0.93 0.84 2jpoA2 LEU 139 HD23 -0.13 -0.03 -0.20 -0.04 0.89 0.50 2jpoA2 ALA 140 H -0.08 0.43 -0.32 -0.55 8.40 7.88 2jpoA2 ALA 140 HA 0.01 0.11 0.42 -0.75 4.34 4.13 2jpoA2 ALA 140 HB3 -0.01 -0.05 0.01 -0.04 1.41 1.31 2jpoA2 GLU 141 H 0.01 0.42 -0.20 -0.55 8.60 8.28 2jpoA2 GLU 141 HA 0.07 -0.02 0.59 -0.75 4.29 4.18 2jpoA2 GLU 141 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 2jpoA2 GLU 141 HB3 0.06 0.05 0.10 -0.04 1.99 2.15 2jpoA2 GLU 141 HG2 0.20 -0.05 -0.11 -0.04 2.34 2.34 2jpoA2 GLU 141 HG3 0.10 -0.00 -0.13 -0.04 2.34 2.27 2jpoA2 VAL 142 H 0.01 0.56 -0.03 -0.55 8.24 8.23 2jpoA2 VAL 142 HA 0.00 0.03 0.25 -0.75 4.13 3.66 2jpoA2 VAL 142 HB -0.00 0.10 -0.03 -0.04 2.12 2.16 2jpoA2 VAL 142 HG13 -0.00 -0.02 -0.07 -0.04 0.97 0.84 2jpoA2 VAL 142 HG23 0.02 -0.03 -0.03 -0.04 0.95 0.86