============================================================================= 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 5.086 -4.281 -1.487 -99.200 -91.000 TYR 34 0.840 1.333 -10.216 -7.293 -99.200 -91.000 PHE 36 1.000 -5.755 -0.639 -6.159 -99.200 -91.000 TRP 37 1.040 -0.640 -2.694 -5.600 -99.200 -91.000 TRP6 37 1.020 -1.538 -1.038 -4.116 -99.200 -91.000 TYR 41 0.840 -8.411 -4.771 -10.792 -99.200 -91.000 HIS 69 0.900 9.232 0.965 11.948 -99.200 -91.000 HIS 70 0.900 2.391 1.242 14.792 -99.200 -91.000 PHE 76 1.000 8.650 0.676 2.390 -99.200 -91.000 HIS 80 0.900 12.281 0.789 -0.938 -99.200 -91.000 HIS 95 0.900 -2.143 12.086 8.143 -99.200 -91.000 PHE 118 1.000 -1.339 7.879 -1.587 -99.200 -91.000 HIS 123 0.900 -5.627 12.074 -11.496 -99.200 -91.000 TRP 127 1.040 4.960 13.797 -6.746 -99.200 -91.000 TRP6 127 1.020 5.769 11.927 -5.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpoA17 SER 1 HA 0.00 -0.04 0.17 -0.75 4.49 3.87 2jpoA17 SER 1 HB2 0.00 0.09 -0.03 -0.04 3.95 3.97 2jpoA17 SER 1 HB3 0.00 -0.04 0.04 -0.04 3.93 3.90 2jpoA17 PRO 2 HA 0.00 0.06 0.65 -0.51 4.44 4.64 2jpoA17 PRO 2 HB2 0.01 -0.06 0.03 -0.04 2.28 2.21 2jpoA17 PRO 2 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2jpoA17 PRO 2 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2jpoA17 PRO 2 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 2jpoA17 PRO 2 HD2 0.01 0.11 0.17 -0.04 3.68 3.92 2jpoA17 PRO 2 HD3 0.01 0.12 0.15 -0.04 3.65 3.88 2jpoA17 GLU 3 H 0.00 0.12 0.19 -0.55 8.60 8.37 2jpoA17 GLU 3 HA 0.01 0.18 0.32 -0.75 4.29 4.04 2jpoA17 GLU 3 HB2 0.00 0.08 0.13 -0.04 2.09 2.26 2jpoA17 GLU 3 HB3 0.00 -0.15 0.02 -0.04 1.99 1.83 2jpoA17 GLU 3 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 2jpoA17 GLU 3 HG3 0.01 0.01 -0.00 -0.04 2.34 2.31 2jpoA17 ILE 4 H 0.01 -0.01 -0.16 -0.55 8.25 7.55 2jpoA17 ILE 4 HA 0.01 -0.03 0.33 -0.75 4.18 3.75 2jpoA17 ILE 4 HB 0.02 -0.03 0.17 -0.04 1.89 2.01 2jpoA17 ILE 4 HG12 0.01 0.09 -0.34 -0.04 1.49 1.21 2jpoA17 ILE 4 HG13 0.02 0.20 -0.07 -0.04 1.21 1.31 2jpoA17 ILE 4 HG23 0.02 -0.01 0.01 -0.04 0.93 0.91 2jpoA17 ILE 4 HD13 0.02 -0.02 0.00 -0.04 0.88 0.84 2jpoA17 MET 5 H 0.01 -0.03 -0.20 -0.55 8.47 7.70 2jpoA17 MET 5 HA 0.01 0.18 0.37 -0.75 4.52 4.33 2jpoA17 MET 5 HB2 0.00 0.01 -0.06 -0.04 2.15 2.06 2jpoA17 MET 5 HB3 0.00 -0.02 0.09 -0.04 2.03 2.06 2jpoA17 MET 5 HG2 0.00 0.10 -0.05 -0.04 2.63 2.64 2jpoA17 MET 5 HG3 0.00 -0.11 -0.02 -0.04 2.56 2.39 2jpoA17 MET 5 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 2jpoA17 LYS 6 H 0.01 0.17 0.08 -0.55 8.42 8.14 2jpoA17 LYS 6 HA 0.03 0.02 0.52 -0.75 4.32 4.13 2jpoA17 LYS 6 HB2 0.01 0.03 0.20 -0.04 1.87 2.07 2jpoA17 LYS 6 HB3 0.02 -0.00 0.11 -0.04 1.79 1.88 2jpoA17 LYS 6 HG2 0.02 -0.01 0.00 -0.04 1.46 1.44 2jpoA17 LYS 6 HG3 0.02 0.02 0.04 -0.04 1.46 1.49 2jpoA17 LYS 6 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 2jpoA17 LYS 6 HD3 0.01 0.02 0.01 -0.04 1.68 1.68 2jpoA17 LYS 6 HE2 0.01 0.01 -0.02 -0.04 2.99 2.96 2jpoA17 LYS 6 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2jpoA17 ASN 7 H 0.04 0.54 0.21 -0.55 8.53 8.78 2jpoA17 ASN 7 HA 0.02 0.23 0.70 -0.75 4.76 4.95 2jpoA17 ASN 7 HB2 0.04 -0.00 0.12 -0.04 2.88 2.99 2jpoA17 ASN 7 HB3 0.01 0.05 0.19 -0.04 2.79 3.00 2jpoA17 ASN 7 HD21 0.01 0.07 -0.10 -0.04 7.03 6.97 2jpoA17 ASN 7 HD22 -0.00 -0.07 -0.09 -0.04 7.74 7.54 2jpoA17 LEU 8 H 0.09 0.24 -0.35 -0.55 8.37 7.80 2jpoA17 LEU 8 HA 0.10 0.09 0.27 -0.75 4.35 4.06 2jpoA17 LEU 8 HB2 0.23 0.10 0.14 -0.04 1.64 2.07 2jpoA17 LEU 8 HB3 0.34 0.06 -0.25 -0.04 1.64 1.75 2jpoA17 LEU 8 HG 0.08 0.02 0.00 -0.04 1.64 1.70 2jpoA17 LEU 8 HD13 0.27 0.02 -0.03 -0.04 0.93 1.15 2jpoA17 LEU 8 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 2jpoA17 SER 9 H 0.11 0.29 -0.82 -0.55 8.46 7.49 2jpoA17 SER 9 HA 0.14 0.09 0.18 -0.75 4.49 4.14 2jpoA17 SER 9 HB2 0.06 -0.02 0.17 -0.04 3.95 4.12 2jpoA17 SER 9 HB3 0.06 0.05 0.09 -0.04 3.93 4.09 2jpoA17 ASN 10 H 0.07 0.18 0.03 -0.55 8.53 8.26 2jpoA17 ASN 10 HA 0.06 0.07 0.29 -0.75 4.76 4.43 2jpoA17 ASN 10 HB2 0.04 0.02 -0.16 -0.04 2.88 2.74 2jpoA17 ASN 10 HB3 0.04 0.05 0.08 -0.04 2.79 2.91 2jpoA17 ASN 10 HD21 0.03 0.23 0.04 -0.04 7.03 7.30 2jpoA17 ASN 10 HD22 0.03 -0.01 0.03 -0.04 7.74 7.75 2jpoA17 ASN 11 H 0.07 0.14 -0.93 -0.55 8.53 7.27 2jpoA17 ASN 11 HA 0.01 0.14 0.71 -0.75 4.76 4.87 2jpoA17 ASN 11 HB2 0.01 0.14 0.17 -0.04 2.88 3.16 2jpoA17 ASN 11 HB3 -0.03 0.21 0.04 -0.04 2.79 2.97 2jpoA17 ASN 11 HD21 0.05 0.04 -0.02 -0.04 7.03 7.05 2jpoA17 ASN 11 HD22 0.03 0.01 -0.09 -0.04 7.74 7.66 2jpoA17 PHE 12 H 0.12 0.65 0.24 -0.55 8.34 8.80 2jpoA17 PHE 12 HA -0.07 -0.01 0.49 -0.75 4.62 4.27 2jpoA17 PHE 12 HB2 -0.04 0.21 0.24 -0.04 3.15 3.52 2jpoA17 PHE 12 HB3 -0.07 -0.01 0.09 -0.04 3.06 3.04 2jpoA17 PHE 12 HD2 -0.11 -0.00 -0.02 -0.04 7.28 7.11 2jpoA17 PHE 12 HE2 -0.21 -0.04 -0.03 -0.04 7.38 7.06 2jpoA17 PHE 12 HZ -0.38 -0.04 -0.04 -0.04 7.32 6.81 2jpoA17 GLY 13 H 0.17 0.47 -0.05 -0.55 8.43 8.47 2jpoA17 GLY 13 HA2 0.17 0.03 0.36 -0.51 4.01 4.05 2jpoA17 GLY 13 HA3 0.13 0.07 0.24 -0.51 4.01 3.95 2jpoA17 LYS 14 H 0.06 0.18 -0.66 -0.55 8.42 7.45 2jpoA17 LYS 14 HA 0.04 -0.00 0.44 -0.75 4.32 4.04 2jpoA17 LYS 14 HB2 0.02 0.14 0.29 -0.04 1.87 2.28 2jpoA17 LYS 14 HB3 -0.01 0.05 0.04 -0.04 1.79 1.84 2jpoA17 LYS 14 HG2 0.01 -0.11 0.02 -0.04 1.46 1.35 2jpoA17 LYS 14 HG3 0.02 -0.01 0.09 -0.04 1.46 1.52 2jpoA17 LYS 14 HD2 0.01 0.02 0.07 -0.04 1.69 1.75 2jpoA17 LYS 14 HD3 -0.01 0.05 0.08 -0.04 1.68 1.76 2jpoA17 LYS 14 HE2 0.00 -0.05 0.01 -0.04 2.99 2.91 2jpoA17 LYS 14 HE3 0.01 -0.02 0.02 -0.04 2.99 2.96 2jpoA17 ALA 15 H -0.01 0.64 -0.13 -0.55 8.40 8.35 2jpoA17 ALA 15 HA -0.01 -0.00 0.14 -0.75 4.34 3.71 2jpoA17 ALA 15 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 2jpoA17 MET 16 H 0.09 0.38 -0.46 -0.55 8.47 7.93 2jpoA17 MET 16 HA 0.09 0.00 0.43 -0.75 4.52 4.29 2jpoA17 MET 16 HB2 0.16 0.08 0.07 -0.04 2.15 2.42 2jpoA17 MET 16 HB3 0.19 0.09 0.04 -0.04 2.03 2.31 2jpoA17 MET 16 HG2 0.17 -0.02 -0.01 -0.04 2.63 2.73 2jpoA17 MET 16 HG3 0.33 0.01 -0.04 -0.04 2.56 2.82 2jpoA17 MET 16 HE3 0.12 -0.00 -0.05 -0.04 2.10 2.12 2jpoA17 ASP 17 H 0.07 0.53 -0.16 -0.55 8.40 8.29 2jpoA17 ASP 17 HA 0.05 -0.02 0.43 -0.75 4.63 4.33 2jpoA17 ASP 17 HB2 0.05 0.03 0.14 -0.04 2.71 2.88 2jpoA17 ASP 17 HB3 0.03 0.13 0.24 -0.04 2.70 3.06 2jpoA17 GLN 18 H 0.03 0.64 -0.03 -0.55 8.47 8.55 2jpoA17 GLN 18 HA 0.01 -0.01 0.23 -0.75 4.36 3.84 2jpoA17 GLN 18 HB2 0.00 0.15 0.08 -0.04 2.15 2.35 2jpoA17 GLN 18 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 2jpoA17 GLN 18 HG2 0.01 0.19 -0.07 -0.04 2.40 2.49 2jpoA17 GLN 18 HG3 -0.01 -0.03 -0.06 -0.04 2.39 2.26 2jpoA17 GLN 18 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 2jpoA17 GLN 18 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2jpoA17 CYS 19 H 0.03 0.48 -0.43 -0.55 8.50 8.04 2jpoA17 CYS 19 HA 0.02 0.04 0.60 -0.75 4.58 4.48 2jpoA17 CYS 19 HB2 0.04 0.10 0.15 -0.04 2.97 3.22 2jpoA17 CYS 19 HB3 0.03 -0.09 0.07 -0.04 2.97 2.94 2jpoA17 LYS 20 H 0.04 0.80 0.11 -0.55 8.42 8.82 2jpoA17 LYS 20 HA 0.03 -0.17 0.56 -0.75 4.32 3.99 2jpoA17 LYS 20 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 2jpoA17 LYS 20 HB3 0.03 0.07 0.11 -0.04 1.79 1.96 2jpoA17 LYS 20 HG2 0.02 0.00 0.10 -0.04 1.46 1.54 2jpoA17 LYS 20 HG3 0.03 0.03 0.03 -0.04 1.46 1.50 2jpoA17 LYS 20 HD2 0.01 -0.08 -0.06 -0.04 1.69 1.51 2jpoA17 LYS 20 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.59 2jpoA17 LYS 20 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 2jpoA17 LYS 20 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.93 2jpoA17 ASP 21 H 0.02 0.25 -0.71 -0.55 8.40 7.41 2jpoA17 ASP 21 HA 0.01 0.13 0.58 -0.75 4.63 4.59 2jpoA17 ASP 21 HB2 0.02 0.02 -0.14 -0.04 2.71 2.57 2jpoA17 ASP 21 HB3 0.01 0.03 0.04 -0.04 2.70 2.74 2jpoA17 GLU 22 H 0.01 0.70 0.24 -0.55 8.60 9.00 2jpoA17 GLU 22 HA 0.01 0.05 0.49 -0.75 4.29 4.08 2jpoA17 GLU 22 HB2 0.01 0.06 0.18 -0.04 2.09 2.29 2jpoA17 GLU 22 HB3 0.00 -0.04 0.05 -0.04 1.99 1.97 2jpoA17 GLU 22 HG2 0.00 -0.04 0.07 -0.04 2.34 2.34 2jpoA17 GLU 22 HG3 0.01 0.07 0.16 -0.04 2.34 2.54 2jpoA17 LEU 23 H 0.01 0.21 -0.21 -0.55 8.37 7.84 2jpoA17 LEU 23 HA 0.01 0.16 0.77 -0.75 4.35 4.53 2jpoA17 LEU 23 HB2 0.01 0.13 -0.00 -0.04 1.64 1.74 2jpoA17 LEU 23 HB3 0.01 -0.09 0.04 -0.04 1.64 1.55 2jpoA17 LEU 23 HG 0.01 -0.00 -0.00 -0.04 1.64 1.61 2jpoA17 LEU 23 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.73 2jpoA17 LEU 23 HD23 0.00 0.02 -0.17 -0.04 0.89 0.70 2jpoA17 SER 24 H 0.01 0.05 -0.66 -0.55 8.46 7.31 2jpoA17 SER 24 HA 0.01 0.28 0.30 -0.75 4.49 4.32 2jpoA17 SER 24 HB2 0.01 0.06 -0.15 -0.04 3.95 3.82 2jpoA17 SER 24 HB3 0.01 0.11 -0.07 -0.04 3.93 3.93 2jpoA17 LEU 25 H 0.02 0.07 -0.10 -0.55 8.37 7.81 2jpoA17 LEU 25 HA 0.01 0.07 0.36 -0.75 4.35 4.04 2jpoA17 LEU 25 HB2 0.03 -0.02 -0.03 -0.04 1.64 1.58 2jpoA17 LEU 25 HB3 0.02 -0.09 -0.07 -0.04 1.64 1.46 2jpoA17 LEU 25 HG 0.03 0.13 -0.25 -0.04 1.64 1.51 2jpoA17 LEU 25 HD13 0.03 -0.05 -0.12 -0.04 0.93 0.75 2jpoA17 LEU 25 HD23 0.01 0.00 -0.19 -0.04 0.89 0.68 2jpoA17 PRO 26 HA 0.00 0.23 0.40 -0.51 4.44 4.57 2jpoA17 PRO 26 HB2 0.00 -0.20 0.06 -0.04 2.28 2.11 2jpoA17 PRO 26 HB3 0.00 0.18 0.15 -0.04 2.02 2.32 2jpoA17 PRO 26 HG2 0.01 -0.20 0.12 -0.04 2.03 1.91 2jpoA17 PRO 26 HG3 0.00 0.13 0.12 -0.04 2.03 2.24 2jpoA17 PRO 26 HD2 0.01 -0.01 0.19 -0.04 3.68 3.84 2jpoA17 PRO 26 HD3 0.01 0.33 0.25 -0.04 3.65 4.20 2jpoA17 ASP 27 H -0.00 0.26 0.19 -0.55 8.40 8.29 2jpoA17 ASP 27 HA -0.02 0.13 0.30 -0.75 4.63 4.29 2jpoA17 ASP 27 HB2 -0.02 0.09 0.15 -0.04 2.71 2.90 2jpoA17 ASP 27 HB3 -0.02 0.00 0.08 -0.04 2.70 2.72 2jpoA17 SER 28 H -0.00 0.06 -0.31 -0.55 8.46 7.66 2jpoA17 SER 28 HA -0.02 0.15 0.54 -0.75 4.49 4.41 2jpoA17 SER 28 HB2 0.01 0.05 0.01 -0.04 3.95 3.98 2jpoA17 SER 28 HB3 0.00 0.08 0.08 -0.04 3.93 4.05 2jpoA17 VAL 29 H 0.01 0.10 -0.16 -0.55 8.24 7.64 2jpoA17 VAL 29 HA 0.01 0.01 0.30 -0.75 4.13 3.70 2jpoA17 VAL 29 HB 0.01 0.17 0.08 -0.04 2.12 2.35 2jpoA17 VAL 29 HG13 0.01 -0.01 -0.25 -0.04 0.97 0.68 2jpoA17 VAL 29 HG23 0.01 -0.03 0.02 -0.04 0.95 0.91 2jpoA17 VAL 30 H 0.02 0.62 -0.20 -0.55 8.24 8.12 2jpoA17 VAL 30 HA 0.10 0.04 0.37 -0.75 4.13 3.90 2jpoA17 VAL 30 HB -0.00 -0.03 0.06 -0.04 2.12 2.10 2jpoA17 VAL 30 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.80 2jpoA17 VAL 30 HG23 0.04 0.00 -0.19 -0.04 0.95 0.75 2jpoA17 ALA 31 H -0.03 0.57 -0.17 -0.55 8.40 8.23 2jpoA17 ALA 31 HA -0.09 0.03 0.39 -0.75 4.34 3.91 2jpoA17 ALA 31 HB3 -0.07 0.01 0.15 -0.04 1.41 1.46 2jpoA17 ASP 32 H -0.05 0.70 -0.19 -0.55 8.40 8.31 2jpoA17 ASP 32 HA -0.42 0.04 0.47 -0.75 4.63 3.96 2jpoA17 ASP 32 HB2 -0.03 0.07 0.08 -0.04 2.71 2.79 2jpoA17 ASP 32 HB3 -0.10 -0.06 -0.01 -0.04 2.70 2.48 2jpoA17 LEU 33 H 0.04 0.46 -0.29 -0.55 8.37 8.03 2jpoA17 LEU 33 HA -0.03 -0.00 0.57 -0.75 4.35 4.14 2jpoA17 LEU 33 HB2 0.15 0.14 0.24 -0.04 1.64 2.12 2jpoA17 LEU 33 HB3 0.24 0.00 -0.04 -0.04 1.64 1.79 2jpoA17 LEU 33 HG 0.01 -0.05 0.05 -0.04 1.64 1.61 2jpoA17 LEU 33 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 2jpoA17 LEU 33 HD23 0.24 -0.01 -0.06 -0.04 0.89 1.03 2jpoA17 TYR 34 H 0.33 0.50 -0.13 -0.55 8.29 8.44 2jpoA17 TYR 34 HA 0.17 0.02 0.47 -0.75 4.56 4.47 2jpoA17 TYR 34 HB2 -0.01 0.15 0.18 -0.04 3.06 3.34 2jpoA17 TYR 34 HB3 0.01 -0.02 -0.00 -0.04 2.98 2.93 2jpoA17 TYR 34 HD2 0.04 0.09 0.00 -0.04 7.15 7.24 2jpoA17 TYR 34 HE2 0.04 -0.02 -0.04 -0.04 6.85 6.79 2jpoA17 ASN 35 H -0.06 0.34 -0.29 -0.55 8.53 7.97 2jpoA17 ASN 35 HA -0.07 0.01 0.35 -0.75 4.76 4.31 2jpoA17 ASN 35 HB2 -0.91 0.06 0.10 -0.04 2.88 2.09 2jpoA17 ASN 35 HB3 -0.40 -0.07 0.02 -0.04 2.79 2.30 2jpoA17 ASN 35 HD21 -0.38 -0.08 -0.12 -0.04 7.03 6.41 2jpoA17 ASN 35 HD22 -0.14 -0.04 -0.14 -0.04 7.74 7.38 2jpoA17 PHE 36 H -0.11 0.41 -0.39 -0.55 8.34 7.70 2jpoA17 PHE 36 HA -0.02 0.03 0.21 -0.75 4.62 4.08 2jpoA17 PHE 36 HB2 -0.30 0.02 0.12 -0.04 3.15 2.95 2jpoA17 PHE 36 HB3 -1.17 0.11 0.12 -0.04 3.06 2.09 2jpoA17 PHE 36 HD2 -1.71 -0.01 -0.08 -0.04 7.28 5.43 2jpoA17 PHE 36 HE2 -0.42 -0.04 0.02 -0.04 7.38 6.90 2jpoA17 PHE 36 HZ -0.17 -0.03 -0.20 -0.04 7.32 6.87 2jpoA17 TRP 37 H -0.29 0.32 -0.22 -0.55 7.97 7.23 2jpoA17 TRP 37 HA -0.15 0.18 0.69 -0.75 4.62 4.57 2jpoA17 TRP 37 HB2 -0.13 -0.00 0.02 -0.04 3.23 3.07 2jpoA17 TRP 37 HB3 -0.10 -0.04 0.11 -0.04 3.23 3.16 2jpoA17 TRP 37 HD1 -0.13 0.07 0.01 -0.04 7.22 7.13 2jpoA17 TRP 37 HE1 0.01 -0.04 -0.07 -0.04 10.20 10.06 2jpoA17 TRP 37 HE3 -0.03 0.05 -0.06 -0.04 7.59 7.50 2jpoA17 TRP 37 HZ2 0.06 -0.03 -0.05 -0.04 7.44 7.37 2jpoA17 TRP 37 HZ3 0.11 0.02 -0.11 -0.04 7.13 7.11 2jpoA17 TRP 37 HH2 0.11 -0.01 -0.05 -0.04 7.19 7.20 2jpoA17 LYS 38 H -0.01 0.32 -0.60 -0.55 8.42 7.57 2jpoA17 LYS 38 HA 0.05 0.04 0.65 -0.75 4.32 4.30 2jpoA17 LYS 38 HB2 0.00 0.08 0.21 -0.04 1.87 2.12 2jpoA17 LYS 38 HB3 0.02 -0.07 0.00 -0.04 1.79 1.70 2jpoA17 LYS 38 HG2 0.05 -0.04 0.01 -0.04 1.46 1.43 2jpoA17 LYS 38 HG3 0.08 0.17 -0.06 -0.04 1.46 1.60 2jpoA17 LYS 38 HD2 0.02 -0.04 -0.15 -0.04 1.69 1.47 2jpoA17 LYS 38 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 2jpoA17 LYS 38 HE2 0.13 -0.01 -0.11 -0.04 2.99 2.97 2jpoA17 LYS 38 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.88 2jpoA17 ASP 39 H -0.01 0.15 -0.10 -0.55 8.40 7.89 2jpoA17 ASP 39 HA -0.01 0.21 0.83 -0.75 4.63 4.92 2jpoA17 ASP 39 HB2 0.01 -0.01 -0.28 -0.04 2.71 2.39 2jpoA17 ASP 39 HB3 0.01 -0.11 0.07 -0.04 2.70 2.64 2jpoA17 ASP 40 H 0.01 0.10 -0.08 -0.55 8.40 7.88 2jpoA17 ASP 40 HA -0.09 0.18 0.57 -0.75 4.63 4.54 2jpoA17 ASP 40 HB2 -0.02 0.01 -0.24 -0.04 2.71 2.42 2jpoA17 ASP 40 HB3 -0.02 -0.06 0.13 -0.04 2.70 2.72 2jpoA17 TYR 41 H -0.04 0.39 0.11 -0.55 8.29 8.20 2jpoA17 TYR 41 HA -0.03 0.12 0.73 -0.75 4.56 4.63 2jpoA17 TYR 41 HB2 -0.02 0.00 -0.07 -0.04 3.06 2.93 2jpoA17 TYR 41 HB3 -0.06 0.16 -0.20 -0.04 2.98 2.84 2jpoA17 TYR 41 HD2 0.07 0.00 -0.26 -0.04 7.15 6.93 2jpoA17 TYR 41 HE2 0.01 -0.07 -0.18 -0.04 6.85 6.57 2jpoA17 VAL 42 H -0.79 0.18 0.10 -0.55 8.24 7.18 2jpoA17 VAL 42 HA 0.04 0.14 0.89 -0.75 4.13 4.46 2jpoA17 VAL 42 HB -0.21 -0.03 0.04 -0.04 2.12 1.88 2jpoA17 VAL 42 HG13 -0.11 0.01 -0.14 -0.04 0.97 0.70 2jpoA17 VAL 42 HG23 -0.03 0.01 -0.12 -0.04 0.95 0.77 2jpoA17 MET 43 H -0.04 0.19 0.14 -0.55 8.47 8.22 2jpoA17 MET 43 HA 0.07 -0.00 0.53 -0.75 4.52 4.36 2jpoA17 MET 43 HB2 -0.27 0.05 0.04 -0.04 2.15 1.93 2jpoA17 MET 43 HB3 -0.12 -0.06 -0.02 -0.04 2.03 1.78 2jpoA17 MET 43 HG2 -0.03 -0.01 -0.07 -0.04 2.63 2.48 2jpoA17 MET 43 HG3 -0.28 0.06 -0.00 -0.04 2.56 2.29 2jpoA17 MET 43 HE3 -1.20 0.00 0.01 -0.04 2.10 0.87 2jpoA17 THR 44 H 0.00 -0.08 0.20 -0.55 8.28 7.86 2jpoA17 THR 44 HA -0.05 0.23 0.78 -0.75 4.39 4.60 2jpoA17 THR 44 HB -0.03 0.01 0.02 -0.04 4.32 4.28 2jpoA17 THR 44 HG23 -0.08 0.06 -0.24 -0.04 1.22 0.92 2jpoA17 ASP 45 H 0.00 -0.05 0.17 -0.55 8.40 7.98 2jpoA17 ASP 45 HA -0.01 0.16 0.59 -0.75 4.63 4.62 2jpoA17 ASP 45 HB2 0.01 0.08 0.14 -0.04 2.71 2.90 2jpoA17 ASP 45 HB3 -0.00 -0.14 0.04 -0.04 2.70 2.55 2jpoA17 ARG 46 H -0.01 0.20 0.19 -0.55 8.46 8.29 2jpoA17 ARG 46 HA -0.03 0.17 0.32 -0.75 4.34 4.06 2jpoA17 ARG 46 HB2 -0.01 -0.08 -0.04 -0.04 1.90 1.72 2jpoA17 ARG 46 HB3 -0.01 0.11 0.08 -0.04 1.80 1.93 2jpoA17 ARG 46 HG2 -0.01 0.01 -0.11 -0.04 1.67 1.53 2jpoA17 ARG 46 HG3 -0.01 0.05 -0.01 -0.04 1.67 1.66 2jpoA17 ARG 46 HD2 -0.01 0.08 0.09 -0.04 3.22 3.34 2jpoA17 ARG 46 HD3 -0.01 -0.16 0.13 -0.04 3.22 3.14 2jpoA17 LEU 47 H -0.01 0.07 -0.23 -0.55 8.37 7.65 2jpoA17 LEU 47 HA -0.00 0.09 0.28 -0.75 4.35 3.96 2jpoA17 LEU 47 HB2 0.00 -0.06 0.04 -0.04 1.64 1.57 2jpoA17 LEU 47 HB3 0.00 0.07 -0.01 -0.04 1.64 1.66 2jpoA17 LEU 47 HG -0.00 -0.06 0.04 -0.04 1.64 1.58 2jpoA17 LEU 47 HD13 0.00 0.03 0.03 -0.04 0.93 0.95 2jpoA17 LEU 47 HD23 0.00 0.03 -0.02 -0.04 0.89 0.86 2jpoA17 ALA 48 H -0.02 0.24 -0.46 -0.55 8.40 7.62 2jpoA17 ALA 48 HA -0.01 0.07 0.38 -0.75 4.34 4.02 2jpoA17 ALA 48 HB3 -0.08 0.02 0.06 -0.04 1.41 1.37 2jpoA17 GLY 49 H -0.05 0.35 -0.17 -0.55 8.43 8.02 2jpoA17 GLY 49 HA2 -0.04 0.02 0.33 -0.51 4.01 3.81 2jpoA17 GLY 49 HA3 -0.04 0.32 0.37 -0.51 4.01 4.15 2jpoA17 CYS 50 H -0.01 0.23 -0.42 -0.55 8.50 7.75 2jpoA17 CYS 50 HA 0.00 0.07 0.58 -0.75 4.58 4.48 2jpoA17 CYS 50 HB2 0.00 0.14 0.10 -0.04 2.97 3.17 2jpoA17 CYS 50 HB3 0.00 0.03 -0.02 -0.04 2.97 2.94 2jpoA17 ALA 51 H 0.01 0.53 -0.10 -0.55 8.40 8.29 2jpoA17 ALA 51 HA 0.03 0.02 0.39 -0.75 4.34 4.02 2jpoA17 ALA 51 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 2jpoA17 ILE 52 H 0.03 0.43 -0.14 -0.55 8.25 8.03 2jpoA17 ILE 52 HA 0.09 0.01 0.30 -0.75 4.18 3.83 2jpoA17 ILE 52 HB 0.03 0.08 0.11 -0.04 1.89 2.07 2jpoA17 ILE 52 HG12 0.27 -0.02 -0.03 -0.04 1.49 1.66 2jpoA17 ILE 52 HG13 0.04 0.16 0.00 -0.04 1.21 1.38 2jpoA17 ILE 52 HG23 0.11 0.00 -0.14 -0.04 0.93 0.86 2jpoA17 ILE 52 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.65 2jpoA17 ASN 53 H 0.02 0.61 -0.11 -0.55 8.53 8.49 2jpoA17 ASN 53 HA 0.01 -0.01 0.31 -0.75 4.76 4.31 2jpoA17 ASN 53 HB2 0.00 -0.07 0.12 -0.04 2.88 2.89 2jpoA17 ASN 53 HB3 0.01 0.11 0.18 -0.04 2.79 3.05 2jpoA17 ASN 53 HD21 0.00 0.52 -0.12 -0.04 7.03 7.39 2jpoA17 ASN 53 HD22 0.00 -0.18 -0.13 -0.04 7.74 7.40 2jpoA17 CYS 54 H 0.01 0.50 -0.42 -0.55 8.50 8.04 2jpoA17 CYS 54 HA -0.00 0.05 0.50 -0.75 4.58 4.37 2jpoA17 CYS 54 HB2 0.01 -0.02 0.04 -0.04 2.97 2.95 2jpoA17 CYS 54 HB3 0.01 0.15 0.18 -0.04 2.97 3.27 2jpoA17 LEU 55 H 0.00 0.62 -0.02 -0.55 8.37 8.43 2jpoA17 LEU 55 HA -0.05 -0.03 0.37 -0.75 4.35 3.88 2jpoA17 LEU 55 HB2 -0.00 0.24 0.15 -0.04 1.64 1.99 2jpoA17 LEU 55 HB3 -0.09 -0.07 -0.09 -0.04 1.64 1.34 2jpoA17 LEU 55 HG -0.03 -0.07 -0.06 -0.04 1.64 1.44 2jpoA17 LEU 55 HD13 0.03 0.03 -0.20 -0.04 0.93 0.75 2jpoA17 LEU 55 HD23 0.12 -0.02 -0.17 -0.04 0.89 0.78 2jpoA17 ALA 56 H -0.02 0.35 -0.56 -0.55 8.40 7.61 2jpoA17 ALA 56 HA -0.07 0.05 0.33 -0.75 4.34 3.89 2jpoA17 ALA 56 HB3 -0.01 0.09 0.06 -0.04 1.41 1.51 2jpoA17 THR 57 H -0.03 0.37 -0.44 -0.55 8.28 7.64 2jpoA17 THR 57 HA 0.00 0.13 0.78 -0.75 4.39 4.56 2jpoA17 THR 57 HB -0.01 0.02 0.04 -0.04 4.32 4.33 2jpoA17 THR 57 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2jpoA17 LYS 58 H -0.06 0.56 -0.38 -0.55 8.42 7.99 2jpoA17 LYS 58 HA -0.04 0.12 0.68 -0.75 4.32 4.32 2jpoA17 LYS 58 HB2 -0.06 0.09 0.13 -0.04 1.87 1.98 2jpoA17 LYS 58 HB3 -0.05 -0.17 0.19 -0.04 1.79 1.72 2jpoA17 LYS 58 HG2 -0.02 -0.00 0.01 -0.04 1.46 1.41 2jpoA17 LYS 58 HG3 -0.02 0.13 -0.43 -0.04 1.46 1.10 2jpoA17 LYS 58 HD2 -0.01 0.03 -0.20 -0.04 1.69 1.46 2jpoA17 LYS 58 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 2jpoA17 LYS 58 HE2 -0.00 -0.04 -0.14 -0.04 2.99 2.78 2jpoA17 LYS 58 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jpoA17 LEU 59 H -0.07 0.28 -0.22 -0.55 8.37 7.81 2jpoA17 LEU 59 HA -0.24 0.04 0.42 -0.75 4.35 3.82 2jpoA17 LEU 59 HB2 -0.10 0.07 -0.13 -0.04 1.64 1.44 2jpoA17 LEU 59 HB3 -0.24 -0.01 -0.11 -0.04 1.64 1.23 2jpoA17 LEU 59 HG -0.14 -0.09 -0.33 -0.04 1.64 1.04 2jpoA17 LEU 59 HD13 -0.17 0.06 -0.08 -0.04 0.93 0.71 2jpoA17 LEU 59 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2jpoA17 ASP 60 H -0.06 0.03 -0.64 -0.55 8.40 7.18 2jpoA17 ASP 60 HA -0.05 0.19 0.23 -0.75 4.63 4.26 2jpoA17 ASP 60 HB2 -0.01 0.04 -0.02 -0.04 2.71 2.67 2jpoA17 ASP 60 HB3 -0.01 0.04 -0.02 -0.04 2.70 2.67 2jpoA17 VAL 61 H -0.09 0.39 -0.40 -0.55 8.24 7.59 2jpoA17 VAL 61 HA -0.04 0.18 0.79 -0.75 4.13 4.31 2jpoA17 VAL 61 HB -0.05 -0.04 0.03 -0.04 2.12 2.03 2jpoA17 VAL 61 HG13 -0.06 0.03 -0.05 -0.04 0.97 0.85 2jpoA17 VAL 61 HG23 -0.02 -0.00 -0.03 -0.04 0.95 0.85 2jpoA17 VAL 62 H -0.17 0.49 0.12 -0.55 8.24 8.12 2jpoA17 VAL 62 HA -0.21 0.12 0.29 -0.75 4.13 3.57 2jpoA17 VAL 62 HB -0.42 0.02 0.07 -0.04 2.12 1.74 2jpoA17 VAL 62 HG13 -0.42 0.08 0.00 -0.04 0.97 0.60 2jpoA17 VAL 62 HG23 -1.05 -0.03 -0.06 -0.04 0.95 -0.23 2jpoA17 ASP 63 H -0.19 0.25 -0.25 -0.55 8.40 7.66 2jpoA17 ASP 63 HA -0.01 0.10 0.71 -0.75 4.63 4.68 2jpoA17 ASP 63 HB2 -0.16 0.04 -0.12 -0.04 2.71 2.44 2jpoA17 ASP 63 HB3 -0.19 0.12 0.26 -0.04 2.70 2.85 2jpoA17 PRO 64 HA -0.01 0.13 0.53 -0.51 4.44 4.58 2jpoA17 PRO 64 HB2 0.00 -0.02 0.03 -0.04 2.28 2.25 2jpoA17 PRO 64 HB3 -0.01 0.25 0.15 -0.04 2.02 2.38 2jpoA17 PRO 64 HG2 0.01 -0.04 -0.08 -0.04 2.03 1.87 2jpoA17 PRO 64 HG3 -0.01 0.06 -0.01 -0.04 2.03 2.03 2jpoA17 PRO 64 HD2 -0.01 0.05 -0.15 -0.04 3.68 3.53 2jpoA17 PRO 64 HD3 -0.04 0.22 -0.54 -0.04 3.65 3.25 2jpoA17 ASP 65 H 0.02 0.00 -0.46 -0.55 8.40 7.41 2jpoA17 ASP 65 HA 0.02 0.10 0.48 -0.75 4.63 4.48 2jpoA17 ASP 65 HB2 0.06 -0.10 0.01 -0.04 2.71 2.64 2jpoA17 ASP 65 HB3 0.03 0.05 -0.03 -0.04 2.70 2.71 2jpoA17 GLY 66 H 0.00 0.18 -0.28 -0.55 8.43 7.79 2jpoA17 GLY 66 HA2 0.06 0.10 0.12 -0.51 4.01 3.78 2jpoA17 GLY 66 HA3 0.08 0.16 0.49 -0.51 4.01 4.24 2jpoA17 ASN 67 H -0.04 -0.06 0.02 -0.55 8.53 7.90 2jpoA17 ASN 67 HA 0.06 0.21 0.67 -0.75 4.76 4.94 2jpoA17 ASN 67 HB2 0.21 -0.04 -0.11 -0.04 2.88 2.90 2jpoA17 ASN 67 HB3 0.09 -0.05 -0.46 -0.04 2.79 2.34 2jpoA17 ASN 67 HD21 0.10 -0.11 -0.12 -0.04 7.03 6.86 2jpoA17 ASN 67 HD22 0.05 0.09 -0.28 -0.04 7.74 7.55 2jpoA17 LEU 68 H -0.12 -0.02 0.09 -0.55 8.37 7.77 2jpoA17 LEU 68 HA -0.20 0.09 0.55 -0.75 4.35 4.03 2jpoA17 LEU 68 HB2 -0.75 -0.06 0.10 -0.04 1.64 0.89 2jpoA17 LEU 68 HB3 -0.41 0.09 0.14 -0.04 1.64 1.42 2jpoA17 LEU 68 HG -0.37 0.02 -0.17 -0.04 1.64 1.08 2jpoA17 LEU 68 HD13 -0.31 0.03 -0.10 -0.04 0.93 0.51 2jpoA17 LEU 68 HD23 -1.04 -0.01 -0.06 -0.04 0.89 -0.27 2jpoA17 HIS 69 H -0.14 0.35 0.12 -0.55 8.41 8.19 2jpoA17 HIS 69 HA -0.11 0.07 0.41 -0.75 4.63 4.25 2jpoA17 HIS 69 HB2 -0.13 0.02 -0.11 -0.04 3.26 3.00 2jpoA17 HIS 69 HB3 -0.29 -0.03 0.05 -0.04 3.20 2.89 2jpoA17 HIS 69 HD2 -0.03 -0.05 -0.10 -0.04 6.97 6.75 2jpoA17 HIS 69 HE1 -0.03 -0.04 -0.23 -0.04 7.75 7.40 2jpoA17 HIS 70 H -0.10 0.11 0.10 -0.55 8.41 7.97 2jpoA17 HIS 70 HA 0.01 0.14 0.48 -0.75 4.63 4.50 2jpoA17 HIS 70 HB2 0.02 0.14 0.09 -0.04 3.26 3.48 2jpoA17 HIS 70 HB3 0.01 0.09 0.16 -0.04 3.20 3.42 2jpoA17 HIS 70 HD2 0.03 0.03 -0.11 -0.04 6.97 6.88 2jpoA17 HIS 70 HE1 0.01 -0.01 0.02 -0.04 7.75 7.72 2jpoA17 GLY 71 H 0.13 0.71 0.36 -0.55 8.43 9.09 2jpoA17 GLY 71 HA2 0.11 0.01 0.30 -0.51 4.01 3.92 2jpoA17 GLY 71 HA3 0.14 0.04 0.47 -0.51 4.01 4.15 2jpoA17 ASN 72 H 0.06 0.42 -0.19 -0.55 8.53 8.28 2jpoA17 ASN 72 HA 0.07 -0.02 0.67 -0.75 4.76 4.73 2jpoA17 ASN 72 HB2 0.07 0.23 -0.39 -0.04 2.88 2.75 2jpoA17 ASN 72 HB3 0.12 0.00 0.07 -0.04 2.79 2.94 2jpoA17 ASN 72 HD21 0.16 0.17 0.17 -0.04 7.03 7.49 2jpoA17 ASN 72 HD22 0.12 -0.01 0.07 -0.04 7.74 7.88 2jpoA17 ALA 73 H 0.05 0.20 0.01 -0.55 8.40 8.12 2jpoA17 ALA 73 HA 0.07 0.12 0.59 -0.75 4.34 4.36 2jpoA17 ALA 73 HB3 0.07 0.07 -0.16 -0.04 1.41 1.35 2jpoA17 LYS 74 H 0.08 0.09 -0.49 -0.55 8.42 7.54 2jpoA17 LYS 74 HA 0.08 0.02 0.19 -0.75 4.32 3.86 2jpoA17 LYS 74 HB2 0.06 0.08 0.05 -0.04 1.87 2.03 2jpoA17 LYS 74 HB3 0.07 0.04 0.07 -0.04 1.79 1.92 2jpoA17 LYS 74 HG2 0.05 0.05 -0.09 -0.04 1.46 1.43 2jpoA17 LYS 74 HG3 0.05 -0.11 -0.09 -0.04 1.46 1.28 2jpoA17 LYS 74 HD2 0.05 -0.07 -0.14 -0.04 1.69 1.48 2jpoA17 LYS 74 HD3 0.05 0.05 -0.12 -0.04 1.68 1.62 2jpoA17 LYS 74 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.94 2jpoA17 LYS 74 HE3 0.05 0.05 -0.03 -0.04 2.99 3.01 2jpoA17 ASP 75 H 0.09 0.27 -0.10 -0.55 8.40 8.12 2jpoA17 ASP 75 HA 0.06 0.02 0.33 -0.75 4.63 4.29 2jpoA17 ASP 75 HB2 0.10 -0.00 0.11 -0.04 2.71 2.88 2jpoA17 ASP 75 HB3 0.10 0.35 0.08 -0.04 2.70 3.19 2jpoA17 PHE 76 H 0.17 0.17 -0.78 -0.55 8.34 7.35 2jpoA17 PHE 76 HA 0.03 0.02 0.17 -0.75 4.62 4.09 2jpoA17 PHE 76 HB2 -0.10 -0.01 -0.24 -0.04 3.15 2.76 2jpoA17 PHE 76 HB3 -0.05 0.10 -0.04 -0.04 3.06 3.02 2jpoA17 PHE 76 HD2 -0.08 -0.04 -0.14 -0.04 7.28 6.98 2jpoA17 PHE 76 HE2 -0.16 0.04 -0.15 -0.04 7.38 7.07 2jpoA17 PHE 76 HZ -0.32 -0.02 -0.06 -0.04 7.32 6.88 2jpoA17 ALA 77 H 0.11 0.45 -0.37 -0.55 8.40 8.04 2jpoA17 ALA 77 HA -0.04 0.04 0.44 -0.75 4.34 4.04 2jpoA17 ALA 77 HB3 0.09 0.02 -0.00 -0.04 1.41 1.48 2jpoA17 MET 78 H 0.03 0.57 -0.07 -0.55 8.47 8.44 2jpoA17 MET 78 HA -0.01 0.03 0.33 -0.75 4.52 4.12 2jpoA17 MET 78 HB2 0.01 0.12 0.13 -0.04 2.15 2.37 2jpoA17 MET 78 HB3 -0.00 0.00 0.06 -0.04 2.03 2.04 2jpoA17 MET 78 HG2 0.02 -0.11 -0.10 -0.04 2.63 2.40 2jpoA17 MET 78 HG3 0.03 0.04 -0.18 -0.04 2.56 2.41 2jpoA17 MET 78 HE3 0.03 -0.03 -0.19 -0.04 2.10 1.87 2jpoA17 LYS 79 H -0.03 0.53 -0.25 -0.55 8.42 8.12 2jpoA17 LYS 79 HA -0.09 0.08 0.31 -0.75 4.32 3.86 2jpoA17 LYS 79 HB2 -0.02 0.14 0.05 -0.04 1.87 2.00 2jpoA17 LYS 79 HB3 -0.10 -0.02 0.03 -0.04 1.79 1.66 2jpoA17 LYS 79 HG2 -0.04 -0.02 -0.03 -0.04 1.46 1.32 2jpoA17 LYS 79 HG3 -0.02 -0.01 -0.04 -0.04 1.46 1.35 2jpoA17 LYS 79 HD2 -0.06 -0.00 -0.00 -0.04 1.69 1.59 2jpoA17 LYS 79 HD3 -0.13 -0.02 0.06 -0.04 1.68 1.55 2jpoA17 LYS 79 HE2 -0.15 0.06 0.05 -0.04 2.99 2.91 2jpoA17 LYS 79 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 2jpoA17 HIS 80 H -0.06 0.18 -1.00 -0.55 8.41 6.99 2jpoA17 HIS 80 HA -0.13 0.11 0.75 -0.75 4.63 4.61 2jpoA17 HIS 80 HB2 -0.35 0.18 -0.03 -0.04 3.26 3.02 2jpoA17 HIS 80 HB3 -0.18 -0.13 -0.05 -0.04 3.20 2.79 2jpoA17 HIS 80 HD2 -0.72 0.06 -0.23 -0.04 6.97 6.04 2jpoA17 HIS 80 HE1 -0.04 0.09 -0.04 -0.04 7.75 7.71 2jpoA17 GLY 81 H -0.01 0.38 0.18 -0.55 8.43 8.44 2jpoA17 GLY 81 HA2 -0.02 0.02 0.36 -0.51 4.01 3.87 2jpoA17 GLY 81 HA3 0.02 0.12 0.88 -0.51 4.01 4.52 2jpoA17 ALA 82 H -0.01 0.29 0.22 -0.55 8.40 8.36 2jpoA17 ALA 82 HA -0.04 0.13 0.38 -0.75 4.34 4.06 2jpoA17 ALA 82 HB3 0.06 -0.03 -0.07 -0.04 1.41 1.32 2jpoA17 ASP 83 H -0.05 0.13 0.24 -0.55 8.40 8.18 2jpoA17 ASP 83 HA -0.02 0.28 0.58 -0.75 4.63 4.72 2jpoA17 ASP 83 HB2 -0.07 -0.11 0.07 -0.04 2.71 2.56 2jpoA17 ASP 83 HB3 -0.04 -0.03 0.18 -0.04 2.70 2.76 2jpoA17 GLU 84 H -0.01 0.29 0.13 -0.55 8.60 8.46 2jpoA17 GLU 84 HA 0.02 0.07 0.36 -0.75 4.29 3.99 2jpoA17 GLU 84 HB2 -0.00 0.00 0.09 -0.04 2.09 2.14 2jpoA17 GLU 84 HB3 0.01 0.09 0.03 -0.04 1.99 2.08 2jpoA17 GLU 84 HG2 0.02 0.05 0.04 -0.04 2.34 2.40 2jpoA17 GLU 84 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 2jpoA17 THR 85 H -0.03 -0.06 -0.55 -0.55 8.28 7.10 2jpoA17 THR 85 HA 0.00 0.20 0.65 -0.75 4.39 4.49 2jpoA17 THR 85 HB -0.08 -0.14 0.12 -0.04 4.32 4.18 2jpoA17 THR 85 HG23 -0.06 0.04 -0.06 -0.04 1.22 1.11 2jpoA17 MET 86 H -0.08 0.04 0.01 -0.55 8.47 7.90 2jpoA17 MET 86 HA 0.07 0.13 0.29 -0.75 4.52 4.25 2jpoA17 MET 86 HB2 -0.04 -0.19 0.26 -0.04 2.15 2.14 2jpoA17 MET 86 HB3 0.06 0.09 0.06 -0.04 2.03 2.20 2jpoA17 MET 86 HG2 -1.10 0.11 0.05 -0.04 2.63 1.65 2jpoA17 MET 86 HG3 -0.35 -0.07 0.10 -0.04 2.56 2.21 2jpoA17 MET 86 HE3 -0.42 0.05 0.06 -0.04 2.10 1.74 2jpoA17 ALA 87 H 0.05 0.67 0.01 -0.55 8.40 8.59 2jpoA17 ALA 87 HA 0.14 0.02 0.25 -0.75 4.34 3.99 2jpoA17 ALA 87 HB3 0.07 -0.01 -0.04 -0.04 1.41 1.38 2jpoA17 GLN 88 H 0.06 0.26 -0.51 -0.55 8.47 7.73 2jpoA17 GLN 88 HA 0.04 0.03 0.61 -0.75 4.36 4.29 2jpoA17 GLN 88 HB2 0.04 -0.04 0.13 -0.04 2.15 2.24 2jpoA17 GLN 88 HB3 0.04 0.25 0.21 -0.04 2.02 2.48 2jpoA17 GLN 88 HG2 0.04 -0.00 0.01 -0.04 2.40 2.41 2jpoA17 GLN 88 HG3 0.05 0.02 -0.25 -0.04 2.39 2.16 2jpoA17 GLN 88 HE21 0.05 -0.07 0.04 -0.04 6.97 6.94 2jpoA17 GLN 88 HE22 0.08 0.02 -0.02 -0.04 7.69 7.74 2jpoA17 GLN 89 H 0.09 0.47 -0.09 -0.55 8.47 8.40 2jpoA17 GLN 89 HA 0.07 0.05 0.45 -0.75 4.36 4.17 2jpoA17 GLN 89 HB2 0.26 0.01 0.14 -0.04 2.15 2.52 2jpoA17 GLN 89 HB3 0.18 0.00 -0.00 -0.04 2.02 2.16 2jpoA17 GLN 89 HG2 0.08 -0.01 -0.01 -0.04 2.40 2.41 2jpoA17 GLN 89 HG3 0.08 -0.03 -0.18 -0.04 2.39 2.22 2jpoA17 GLN 89 HE21 0.15 -0.10 -0.07 -0.04 6.97 6.91 2jpoA17 GLN 89 HE22 0.23 0.08 -0.02 -0.04 7.69 7.95 2jpoA17 LEU 90 H 0.19 0.68 -0.04 -0.55 8.37 8.66 2jpoA17 LEU 90 HA 0.08 0.05 0.44 -0.75 4.35 4.17 2jpoA17 LEU 90 HB2 0.20 0.06 0.09 -0.04 1.64 1.95 2jpoA17 LEU 90 HB3 0.29 -0.02 -0.08 -0.04 1.64 1.79 2jpoA17 LEU 90 HG 0.36 0.02 -0.03 -0.04 1.64 1.95 2jpoA17 LEU 90 HD13 0.49 -0.01 -0.12 -0.04 0.93 1.24 2jpoA17 LEU 90 HD23 0.26 -0.01 -0.17 -0.04 0.89 0.93 2jpoA17 VAL 91 H 0.06 0.52 -0.10 -0.55 8.24 8.17 2jpoA17 VAL 91 HA -0.09 -0.02 0.41 -0.75 4.13 3.67 2jpoA17 VAL 91 HB -0.03 0.15 0.19 -0.04 2.12 2.39 2jpoA17 VAL 91 HG13 -0.16 0.04 -0.03 -0.04 0.97 0.78 2jpoA17 VAL 91 HG23 -0.26 -0.02 0.03 -0.04 0.95 0.66 2jpoA17 ASP 92 H -0.01 0.53 -0.39 -0.55 8.40 7.98 2jpoA17 ASP 92 HA 0.07 0.00 0.39 -0.75 4.63 4.33 2jpoA17 ASP 92 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 2jpoA17 ASP 92 HB3 0.02 0.16 0.13 -0.04 2.70 2.97 2jpoA17 ILE 93 H -0.08 0.40 -0.21 -0.55 8.25 7.82 2jpoA17 ILE 93 HA -0.14 0.06 0.59 -0.75 4.18 3.93 2jpoA17 ILE 93 HB -0.87 0.07 0.16 -0.04 1.89 1.20 2jpoA17 ILE 93 HG12 -0.26 0.23 0.08 -0.04 1.49 1.50 2jpoA17 ILE 93 HG13 -0.78 -0.07 -0.02 -0.04 1.21 0.30 2jpoA17 ILE 93 HG23 -0.67 -0.01 -0.02 -0.04 0.93 0.20 2jpoA17 ILE 93 HD13 -0.22 -0.01 -0.12 -0.04 0.88 0.49 2jpoA17 ILE 94 H 0.07 0.50 -0.07 -0.55 8.25 8.21 2jpoA17 ILE 94 HA 0.21 0.03 0.32 -0.75 4.18 3.99 2jpoA17 ILE 94 HB 0.41 0.00 0.03 -0.04 1.89 2.29 2jpoA17 ILE 94 HG12 0.14 0.03 -0.01 -0.04 1.49 1.60 2jpoA17 ILE 94 HG13 0.16 -0.04 0.03 -0.04 1.21 1.33 2jpoA17 ILE 94 HG23 0.06 0.04 0.05 -0.04 0.93 1.03 2jpoA17 ILE 94 HD13 0.22 -0.00 -0.03 -0.04 0.88 1.03 2jpoA17 HIS 95 H 0.07 0.70 -0.03 -0.55 8.41 8.61 2jpoA17 HIS 95 HA 0.05 0.01 0.40 -0.75 4.63 4.34 2jpoA17 HIS 95 HB2 0.04 0.08 0.06 -0.04 3.26 3.40 2jpoA17 HIS 95 HB3 0.04 -0.03 0.03 -0.04 3.20 3.19 2jpoA17 HIS 95 HD2 0.06 -0.05 -0.03 -0.04 6.97 6.91 2jpoA17 HIS 95 HE1 0.05 -0.02 -0.01 -0.04 7.75 7.72 2jpoA17 GLY 96 H 0.10 0.18 -0.96 -0.55 8.43 7.20 2jpoA17 GLY 96 HA2 0.05 0.06 0.61 -0.51 4.01 4.23 2jpoA17 GLY 96 HA3 0.03 0.12 0.34 -0.51 4.01 4.00 2jpoA17 CYS 97 H 0.05 0.75 0.21 -0.55 8.50 8.96 2jpoA17 CYS 97 HA 0.04 0.01 0.34 -0.75 4.58 4.22 2jpoA17 CYS 97 HB2 0.12 0.04 0.19 -0.04 2.97 3.28 2jpoA17 CYS 97 HB3 0.10 -0.05 0.08 -0.04 2.97 3.05 2jpoA17 GLU 98 H 0.10 0.74 -0.13 -0.55 8.60 8.76 2jpoA17 GLU 98 HA 0.06 -0.03 0.29 -0.75 4.29 3.85 2jpoA17 GLU 98 HB2 0.11 0.12 0.04 -0.04 2.09 2.32 2jpoA17 GLU 98 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 2jpoA17 GLU 98 HG2 0.11 -0.01 0.03 -0.04 2.34 2.43 2jpoA17 GLU 98 HG3 0.11 -0.03 -0.05 -0.04 2.34 2.33 2jpoA17 LYS 99 H 0.05 0.31 -0.67 -0.55 8.42 7.55 2jpoA17 LYS 99 HA 0.02 0.08 0.72 -0.75 4.32 4.39 2jpoA17 LYS 99 HB2 0.03 0.19 0.14 -0.04 1.87 2.19 2jpoA17 LYS 99 HB3 0.02 -0.07 0.00 -0.04 1.79 1.70 2jpoA17 LYS 99 HG2 0.01 0.00 0.04 -0.04 1.46 1.48 2jpoA17 LYS 99 HG3 0.01 -0.07 0.02 -0.04 1.46 1.38 2jpoA17 LYS 99 HD2 0.01 0.03 -0.29 -0.04 1.69 1.40 2jpoA17 LYS 99 HD3 0.04 0.01 -0.21 -0.04 1.68 1.47 2jpoA17 LYS 99 HE2 -0.03 -0.05 -0.00 -0.04 2.99 2.87 2jpoA17 LYS 99 HE3 -0.03 -0.06 -0.04 -0.04 2.99 2.82 2jpoA17 SER 100 H 0.03 0.38 0.10 -0.55 8.46 8.42 2jpoA17 SER 100 HA 0.01 0.08 0.60 -0.75 4.49 4.42 2jpoA17 SER 100 HB2 0.01 0.05 -0.02 -0.04 3.95 3.95 2jpoA17 SER 100 HB3 0.02 -0.05 -0.03 -0.04 3.93 3.83 2jpoA17 ALA 101 H 0.03 0.40 -0.06 -0.55 8.40 8.21 2jpoA17 ALA 101 HA 0.02 -0.07 0.26 -0.75 4.34 3.80 2jpoA17 ALA 101 HB3 0.03 0.00 -0.01 -0.04 1.41 1.38 2jpoA17 PRO 102 HA 0.00 0.17 0.41 -0.51 4.44 4.51 2jpoA17 PRO 102 HB2 -0.00 0.01 -0.08 -0.04 2.28 2.17 2jpoA17 PRO 102 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2jpoA17 PRO 102 HG2 0.00 -0.03 0.00 -0.04 2.03 1.96 2jpoA17 PRO 102 HG3 -0.00 0.01 0.03 -0.04 2.03 2.04 2jpoA17 PRO 102 HD2 0.01 0.02 0.16 -0.04 3.68 3.84 2jpoA17 PRO 102 HD3 0.01 0.14 0.14 -0.04 3.65 3.90 2jpoA17 PRO 103 HA 0.00 0.12 0.53 -0.51 4.44 4.58 2jpoA17 PRO 103 HB2 0.00 -0.03 0.15 -0.04 2.28 2.37 2jpoA17 PRO 103 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2jpoA17 PRO 103 HG2 -0.00 -0.01 0.15 -0.04 2.03 2.12 2jpoA17 PRO 103 HG3 -0.00 0.04 0.10 -0.04 2.03 2.13 2jpoA17 PRO 103 HD2 -0.00 0.04 0.16 -0.04 3.68 3.84 2jpoA17 PRO 103 HD3 0.00 0.22 0.17 -0.04 3.65 4.00 2jpoA17 ASN 104 H 0.00 0.51 -0.10 -0.55 8.53 8.39 2jpoA17 ASN 104 HA -0.00 0.08 0.51 -0.75 4.76 4.60 2jpoA17 ASN 104 HB2 -0.00 0.11 -0.21 -0.04 2.88 2.74 2jpoA17 ASN 104 HB3 -0.00 -0.02 -0.06 -0.04 2.79 2.67 2jpoA17 ASN 104 HD21 -0.00 -0.05 -0.13 -0.04 7.03 6.81 2jpoA17 ASN 104 HD22 -0.01 -0.05 -0.12 -0.04 7.74 7.52 2jpoA17 ASP 105 H 0.00 0.18 0.06 -0.55 8.40 8.09 2jpoA17 ASP 105 HA 0.00 0.10 0.75 -0.75 4.63 4.73 2jpoA17 ASP 105 HB2 0.00 0.05 0.08 -0.04 2.71 2.81 2jpoA17 ASP 105 HB3 0.00 0.04 0.12 -0.04 2.70 2.82 2jpoA17 ASP 106 H 0.00 0.36 0.27 -0.55 8.40 8.48 2jpoA17 ASP 106 HA -0.00 0.17 0.12 -0.75 4.63 4.17 2jpoA17 ASP 106 HB2 -0.00 0.20 -0.01 -0.04 2.71 2.86 2jpoA17 ASP 106 HB3 -0.00 -0.57 0.08 -0.04 2.70 2.16 2jpoA17 LYS 107 H -0.00 0.20 0.14 -0.55 8.42 8.20 2jpoA17 LYS 107 HA 0.00 0.16 0.43 -0.75 4.32 4.15 2jpoA17 LYS 107 HB2 -0.00 -0.05 0.09 -0.04 1.87 1.87 2jpoA17 LYS 107 HB3 -0.00 0.08 0.01 -0.04 1.79 1.84 2jpoA17 LYS 107 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.42 2jpoA17 LYS 107 HG3 -0.00 0.06 0.02 -0.04 1.46 1.50 2jpoA17 LYS 107 HD2 -0.00 0.04 0.04 -0.04 1.69 1.72 2jpoA17 LYS 107 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2jpoA17 LYS 107 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2jpoA17 LYS 107 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.97 2jpoA17 CYS 108 H -0.00 -0.08 -0.27 -0.55 8.50 7.60 2jpoA17 CYS 108 HA -0.01 0.33 0.46 -0.75 4.58 4.60 2jpoA17 CYS 108 HB2 -0.01 -0.05 -0.06 -0.04 2.97 2.81 2jpoA17 CYS 108 HB3 -0.01 0.21 -0.08 -0.04 2.97 3.04 2jpoA17 MET 109 H -0.01 -0.05 -0.09 -0.55 8.47 7.78 2jpoA17 MET 109 HA -0.02 0.14 0.51 -0.75 4.52 4.39 2jpoA17 MET 109 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 2jpoA17 MET 109 HB3 -0.01 0.12 -0.05 -0.04 2.03 2.05 2jpoA17 MET 109 HG2 -0.01 -0.14 -0.07 -0.04 2.63 2.37 2jpoA17 MET 109 HG3 -0.01 0.06 -0.01 -0.04 2.56 2.56 2jpoA17 MET 109 HE3 -0.03 0.00 -0.06 -0.04 2.10 1.98 2jpoA17 LYS 110 H -0.00 0.13 0.06 -0.55 8.42 8.06 2jpoA17 LYS 110 HA 0.01 0.10 0.33 -0.75 4.32 4.00 2jpoA17 LYS 110 HB2 0.02 0.08 0.12 -0.04 1.87 2.04 2jpoA17 LYS 110 HB3 0.01 0.21 0.30 -0.04 1.79 2.27 2jpoA17 LYS 110 HG2 0.01 -0.09 0.17 -0.04 1.46 1.50 2jpoA17 LYS 110 HG3 0.01 -0.12 0.01 -0.04 1.46 1.32 2jpoA17 LYS 110 HD2 0.02 0.01 -0.04 -0.04 1.69 1.63 2jpoA17 LYS 110 HD3 0.03 -0.01 -0.12 -0.04 1.68 1.53 2jpoA17 LYS 110 HE2 0.02 0.08 0.00 -0.04 2.99 3.05 2jpoA17 LYS 110 HE3 0.01 -0.10 0.03 -0.04 2.99 2.89 2jpoA17 THR 111 H 0.00 0.14 -0.53 -0.55 8.28 7.35 2jpoA17 THR 111 HA 0.03 0.05 0.25 -0.75 4.39 3.96 2jpoA17 THR 111 HB -0.01 0.09 -0.04 -0.04 4.32 4.32 2jpoA17 THR 111 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 2jpoA17 ILE 112 H -0.03 0.45 -0.31 -0.55 8.25 7.82 2jpoA17 ILE 112 HA -0.14 0.02 0.51 -0.75 4.18 3.82 2jpoA17 ILE 112 HB -0.05 0.17 0.16 -0.04 1.89 2.12 2jpoA17 ILE 112 HG12 -0.18 -0.08 -0.05 -0.04 1.49 1.13 2jpoA17 ILE 112 HG13 -0.09 0.00 0.05 -0.04 1.21 1.13 2jpoA17 ILE 112 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.61 2jpoA17 ILE 112 HD13 -0.06 -0.07 -0.08 -0.04 0.88 0.63 2jpoA17 ASP 113 H -0.01 0.37 -0.07 -0.55 8.40 8.15 2jpoA17 ASP 113 HA 0.01 0.03 0.37 -0.75 4.63 4.29 2jpoA17 ASP 113 HB2 0.01 0.09 0.18 -0.04 2.71 2.95 2jpoA17 ASP 113 HB3 0.01 0.03 0.05 -0.04 2.70 2.75 2jpoA17 VAL 114 H 0.04 0.74 0.00 -0.55 8.24 8.47 2jpoA17 VAL 114 HA 0.08 0.03 0.35 -0.75 4.13 3.84 2jpoA17 VAL 114 HB 0.06 0.04 0.06 -0.04 2.12 2.24 2jpoA17 VAL 114 HG13 0.11 -0.02 -0.11 -0.04 0.97 0.91 2jpoA17 VAL 114 HG23 0.05 0.00 -0.10 -0.04 0.95 0.87 2jpoA17 ALA 115 H 0.08 0.50 -0.26 -0.55 8.40 8.17 2jpoA17 ALA 115 HA 0.21 -0.02 0.43 -0.75 4.34 4.20 2jpoA17 ALA 115 HB3 0.12 0.02 0.14 -0.04 1.41 1.65 2jpoA17 MET 116 H 0.14 0.67 -0.00 -0.55 8.47 8.74 2jpoA17 MET 116 HA 0.20 0.03 0.48 -0.75 4.52 4.48 2jpoA17 MET 116 HB2 0.09 -0.04 0.10 -0.04 2.15 2.26 2jpoA17 MET 116 HB3 0.20 -0.03 0.15 -0.04 2.03 2.31 2jpoA17 MET 116 HG2 0.04 0.05 0.10 -0.04 2.63 2.78 2jpoA17 MET 116 HG3 0.05 0.13 0.01 -0.04 2.56 2.71 2jpoA17 MET 116 HE3 -0.01 -0.03 -0.03 -0.04 2.10 2.00 2jpoA17 CYS 117 H 0.10 0.55 -0.26 -0.55 8.50 8.35 2jpoA17 CYS 117 HA 0.03 -0.00 0.46 -0.75 4.58 4.32 2jpoA17 CYS 117 HB2 0.04 0.04 0.08 -0.04 2.97 3.09 2jpoA17 CYS 117 HB3 0.09 0.11 0.22 -0.04 2.97 3.35 2jpoA17 PHE 118 H 0.25 0.62 -0.07 -0.55 8.34 8.59 2jpoA17 PHE 118 HA 0.03 -0.02 0.31 -0.75 4.62 4.18 2jpoA17 PHE 118 HB2 0.08 0.06 0.14 -0.04 3.15 3.39 2jpoA17 PHE 118 HB3 0.11 0.12 0.19 -0.04 3.06 3.44 2jpoA17 PHE 118 HD2 0.03 0.02 -0.18 -0.04 7.28 7.11 2jpoA17 PHE 118 HE2 -0.03 -0.00 -0.04 -0.04 7.38 7.28 2jpoA17 PHE 118 HZ 0.01 -0.09 -0.03 -0.04 7.32 7.17 2jpoA17 LYS 119 H 0.26 0.42 -0.13 -0.55 8.42 8.41 2jpoA17 LYS 119 HA 0.17 -0.02 0.31 -0.75 4.32 4.03 2jpoA17 LYS 119 HB2 0.06 -0.01 0.12 -0.04 1.87 2.00 2jpoA17 LYS 119 HB3 0.01 0.09 0.10 -0.04 1.79 1.95 2jpoA17 LYS 119 HG2 0.03 0.01 -0.11 -0.04 1.46 1.35 2jpoA17 LYS 119 HG3 0.04 -0.05 0.09 -0.04 1.46 1.50 2jpoA17 LYS 119 HD2 -0.04 0.02 0.03 -0.04 1.69 1.66 2jpoA17 LYS 119 HD3 -0.05 -0.03 0.03 -0.04 1.68 1.59 2jpoA17 LYS 119 HE2 -0.36 0.01 0.05 -0.04 2.99 2.65 2jpoA17 LYS 119 HE3 -0.13 -0.03 0.02 -0.04 2.99 2.80 2jpoA17 LYS 120 H 0.04 0.45 -0.22 -0.55 8.42 8.13 2jpoA17 LYS 120 HA -0.14 0.01 0.53 -0.75 4.32 3.96 2jpoA17 LYS 120 HB2 -0.04 0.13 0.24 -0.04 1.87 2.16 2jpoA17 LYS 120 HB3 -0.12 -0.04 0.03 -0.04 1.79 1.61 2jpoA17 LYS 120 HG2 -0.10 -0.04 0.02 -0.04 1.46 1.29 2jpoA17 LYS 120 HG3 -0.25 -0.04 0.07 -0.04 1.46 1.20 2jpoA17 LYS 120 HD2 -0.07 -0.05 -0.01 -0.04 1.69 1.52 2jpoA17 LYS 120 HD3 -0.03 0.04 0.05 -0.04 1.68 1.70 2jpoA17 LYS 120 HE2 -0.01 0.08 -0.11 -0.04 2.99 2.90 2jpoA17 LYS 120 HE3 -0.05 -0.06 -0.03 -0.04 2.99 2.81 2jpoA17 GLU 121 H -0.03 0.75 -0.03 -0.55 8.60 8.75 2jpoA17 GLU 121 HA -0.05 -0.01 0.31 -0.75 4.29 3.79 2jpoA17 GLU 121 HB2 -0.14 0.12 0.16 -0.04 2.09 2.20 2jpoA17 GLU 121 HB3 -0.13 -0.09 0.10 -0.04 1.99 1.83 2jpoA17 GLU 121 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.23 2jpoA17 GLU 121 HG3 -0.04 0.08 0.02 -0.04 2.34 2.36 2jpoA17 ILE 122 H -0.05 0.48 -0.31 -0.55 8.25 7.82 2jpoA17 ILE 122 HA -0.21 -0.08 0.45 -0.75 4.18 3.58 2jpoA17 ILE 122 HB -0.03 0.31 0.19 -0.04 1.89 2.32 2jpoA17 ILE 122 HG12 -0.33 -0.11 -0.01 -0.04 1.49 1.01 2jpoA17 ILE 122 HG13 -0.04 0.25 -0.04 -0.04 1.21 1.35 2jpoA17 ILE 122 HG23 -0.31 -0.04 0.07 -0.04 0.93 0.60 2jpoA17 ILE 122 HD13 0.11 -0.03 -0.02 -0.04 0.88 0.90 2jpoA17 HIS 123 H 0.22 0.63 -0.36 -0.55 8.41 8.34 2jpoA17 HIS 123 HA -0.05 0.00 0.42 -0.75 4.63 4.25 2jpoA17 HIS 123 HB2 -0.04 0.12 0.11 -0.04 3.26 3.40 2jpoA17 HIS 123 HB3 -0.03 -0.08 0.07 -0.04 3.20 3.12 2jpoA17 HIS 123 HD2 -0.02 -0.05 0.04 -0.04 6.97 6.90 2jpoA17 HIS 123 HE1 -0.03 -0.03 0.01 -0.04 7.75 7.65 2jpoA17 LYS 124 H 0.00 0.58 -0.28 -0.55 8.42 8.16 2jpoA17 LYS 124 HA 0.03 0.13 0.79 -0.75 4.32 4.50 2jpoA17 LYS 124 HB2 0.01 -0.05 0.10 -0.04 1.87 1.89 2jpoA17 LYS 124 HB3 0.01 -0.03 0.06 -0.04 1.79 1.79 2jpoA17 LYS 124 HG2 -0.04 0.18 0.10 -0.04 1.46 1.66 2jpoA17 LYS 124 HG3 -0.01 -0.08 -0.13 -0.04 1.46 1.21 2jpoA17 LYS 124 HD2 -0.01 -0.06 0.01 -0.04 1.69 1.59 2jpoA17 LYS 124 HD3 -0.04 0.06 0.09 -0.04 1.68 1.75 2jpoA17 LYS 124 HE2 -0.08 -0.01 -0.05 -0.04 2.99 2.81 2jpoA17 LYS 124 HE3 -0.02 -0.04 -0.05 -0.04 2.99 2.83 2jpoA17 LEU 125 H -0.06 0.30 -0.10 -0.55 8.37 7.96 2jpoA17 LEU 125 HA 0.12 0.05 0.60 -0.75 4.35 4.36 2jpoA17 LEU 125 HB2 -0.37 0.21 0.23 -0.04 1.64 1.66 2jpoA17 LEU 125 HB3 -0.35 -0.13 0.03 -0.04 1.64 1.14 2jpoA17 LEU 125 HG -0.14 0.06 0.02 -0.04 1.64 1.53 2jpoA17 LEU 125 HD13 -0.45 -0.02 -0.04 -0.04 0.93 0.38 2jpoA17 LEU 125 HD23 0.18 -0.01 -0.08 -0.04 0.89 0.95 2jpoA17 ASN 126 H -0.10 0.70 0.16 -0.55 8.53 8.74 2jpoA17 ASN 126 HA -0.06 0.05 0.29 -0.75 4.76 4.29 2jpoA17 ASN 126 HB2 0.07 0.12 0.08 -0.04 2.88 3.11 2jpoA17 ASN 126 HB3 0.02 -0.08 0.12 -0.04 2.79 2.80 2jpoA17 ASN 126 HD21 0.04 0.14 -1.07 -0.04 7.03 6.10 2jpoA17 ASN 126 HD22 0.02 0.19 -0.27 -0.04 7.74 7.65 2jpoA17 TRP 127 H 0.11 0.02 -0.79 -0.55 7.97 6.76 2jpoA17 TRP 127 HA -0.01 0.19 0.71 -0.75 4.62 4.76 2jpoA17 TRP 127 HB2 0.01 -0.05 0.09 -0.04 3.23 3.23 2jpoA17 TRP 127 HB3 0.00 0.03 0.05 -0.04 3.23 3.28 2jpoA17 TRP 127 HD1 -0.00 0.21 -0.09 -0.04 7.22 7.30 2jpoA17 TRP 127 HE1 0.00 0.01 -0.03 -0.04 10.20 10.14 2jpoA17 TRP 127 HE3 0.02 0.14 -0.27 -0.04 7.59 7.44 2jpoA17 TRP 127 HZ2 0.04 -0.02 -0.04 -0.04 7.44 7.38 2jpoA17 TRP 127 HZ3 0.04 -0.03 0.02 -0.04 7.13 7.12 2jpoA17 TRP 127 HH2 0.06 -0.06 -0.04 -0.04 7.19 7.11 2jpoA17 VAL 128 H 0.29 0.20 0.03 -0.55 8.24 8.21 2jpoA17 VAL 128 HA -0.30 0.15 0.58 -0.75 4.13 3.82 2jpoA17 VAL 128 HB 0.03 -0.06 0.09 -0.04 2.12 2.13 2jpoA17 VAL 128 HG13 -0.04 0.06 -0.01 -0.04 0.97 0.94 2jpoA17 VAL 128 HG23 -0.05 0.02 -0.22 -0.04 0.95 0.66 2jpoA17 PRO 129 HA 0.34 0.07 0.64 -0.51 4.44 4.99 2jpoA17 PRO 129 HB2 0.01 0.09 -0.07 -0.04 2.28 2.26 2jpoA17 PRO 129 HB3 0.16 -0.04 0.07 -0.04 2.02 2.18 2jpoA17 PRO 129 HG2 -0.10 0.05 -0.03 -0.04 2.03 1.91 2jpoA17 PRO 129 HG3 -1.05 0.00 -0.03 -0.04 2.03 0.91 2jpoA17 PRO 129 HD2 -0.24 0.16 0.14 -0.04 3.68 3.69 2jpoA17 PRO 129 HD3 -0.95 0.16 -0.02 -0.04 3.65 2.79 2jpoA17 ASN 130 H 0.16 0.10 0.15 -0.55 8.53 8.39 2jpoA17 ASN 130 HA 0.04 0.15 0.54 -0.75 4.76 4.74 2jpoA17 ASN 130 HB2 0.05 -0.13 0.05 -0.04 2.88 2.81 2jpoA17 ASN 130 HB3 0.01 -0.10 0.07 -0.04 2.79 2.73 2jpoA17 ASN 130 HD21 0.07 -0.07 -0.02 -0.04 7.03 6.97 2jpoA17 ASN 130 HD22 0.07 0.12 0.10 -0.04 7.74 7.99 2jpoA17 MET 131 H -0.02 0.22 0.18 -0.55 8.47 8.29 2jpoA17 MET 131 HA -0.07 0.17 0.39 -0.75 4.52 4.26 2jpoA17 MET 131 HB2 -0.20 -0.09 0.12 -0.04 2.15 1.93 2jpoA17 MET 131 HB3 -0.26 0.07 0.07 -0.04 2.03 1.87 2jpoA17 MET 131 HG2 -0.04 -0.07 0.19 -0.04 2.63 2.68 2jpoA17 MET 131 HG3 -0.09 0.00 0.10 -0.04 2.56 2.53 2jpoA17 MET 131 HE3 0.05 -0.01 0.04 -0.04 2.10 2.15 2jpoA17 ASP 132 H -0.07 0.13 -0.11 -0.55 8.40 7.80 2jpoA17 ASP 132 HA 0.13 0.07 0.24 -0.75 4.63 4.31 2jpoA17 ASP 132 HB2 -0.17 0.06 -0.12 -0.04 2.71 2.44 2jpoA17 ASP 132 HB3 0.27 0.04 0.00 -0.04 2.70 2.97 2jpoA17 LEU 133 H 0.00 0.05 -0.33 -0.55 8.37 7.55 2jpoA17 LEU 133 HA 0.11 0.04 0.32 -0.75 4.35 4.07 2jpoA17 LEU 133 HB2 0.08 0.14 0.03 -0.04 1.64 1.85 2jpoA17 LEU 133 HB3 0.15 0.00 -0.11 -0.04 1.64 1.64 2jpoA17 LEU 133 HG 0.06 -0.01 -0.05 -0.04 1.64 1.60 2jpoA17 LEU 133 HD13 0.26 -0.02 0.05 -0.04 0.93 1.17 2jpoA17 LEU 133 HD23 0.10 0.01 -0.11 -0.04 0.89 0.85 2jpoA17 VAL 134 H -0.05 0.52 -0.25 -0.55 8.24 7.92 2jpoA17 VAL 134 HA -0.36 -0.00 0.32 -0.75 4.13 3.33 2jpoA17 VAL 134 HB -0.08 0.13 0.12 -0.04 2.12 2.25 2jpoA17 VAL 134 HG13 0.06 -0.01 -0.12 -0.04 0.97 0.86 2jpoA17 VAL 134 HG23 0.05 0.03 -0.06 -0.04 0.95 0.93 2jpoA17 ILE 135 H -0.30 0.53 -0.13 -0.55 8.25 7.80 2jpoA17 ILE 135 HA -0.39 0.02 0.31 -0.75 4.18 3.38 2jpoA17 ILE 135 HB -0.17 0.01 0.12 -0.04 1.89 1.81 2jpoA17 ILE 135 HG12 -3.06 -0.03 -0.02 -0.04 1.49 -1.66 2jpoA17 ILE 135 HG13 -1.23 0.09 0.07 -0.04 1.21 0.10 2jpoA17 ILE 135 HG23 -0.18 -0.01 -0.12 -0.04 0.93 0.57 2jpoA17 ILE 135 HD13 -1.33 -0.03 -0.11 -0.04 0.88 -0.62 2jpoA17 GLY 136 H -0.08 0.60 -0.03 -0.55 8.43 8.37 2jpoA17 GLY 136 HA2 -0.32 -0.02 0.25 -0.51 4.01 3.41 2jpoA17 GLY 136 HA3 -0.09 0.08 0.23 -0.51 4.01 3.72 2jpoA17 GLU 137 H -0.10 0.51 -0.46 -0.55 8.60 8.01 2jpoA17 GLU 137 HA 0.00 -0.06 0.52 -0.75 4.29 3.99 2jpoA17 GLU 137 HB2 0.05 0.04 0.03 -0.04 2.09 2.16 2jpoA17 GLU 137 HB3 -0.20 0.15 0.09 -0.04 1.99 1.98 2jpoA17 GLU 137 HG2 0.32 0.00 -0.30 -0.04 2.34 2.32 2jpoA17 GLU 137 HG3 0.15 -0.00 -0.14 -0.04 2.34 2.31 2jpoA17 VAL 138 H -0.19 0.53 0.07 -0.55 8.24 8.10 2jpoA17 VAL 138 HA 0.02 -0.00 0.52 -0.75 4.13 3.92 2jpoA17 VAL 138 HB -0.07 0.08 0.17 -0.04 2.12 2.26 2jpoA17 VAL 138 HG13 0.09 0.01 -0.01 -0.04 0.97 1.03 2jpoA17 VAL 138 HG23 0.09 -0.01 0.02 -0.04 0.95 1.00 2jpoA17 LEU 139 H -0.08 0.64 -0.22 -0.55 8.37 8.16 2jpoA17 LEU 139 HA -0.03 -0.00 0.32 -0.75 4.35 3.88 2jpoA17 LEU 139 HB2 -0.18 0.12 -0.12 -0.04 1.64 1.42 2jpoA17 LEU 139 HB3 -0.14 -0.02 -0.09 -0.04 1.64 1.34 2jpoA17 LEU 139 HG -0.13 0.12 -0.28 -0.04 1.64 1.31 2jpoA17 LEU 139 HD13 -0.28 -0.01 -0.24 -0.04 0.93 0.36 2jpoA17 LEU 139 HD23 -0.04 -0.04 -0.19 -0.04 0.89 0.58 2jpoA17 ALA 140 H -0.03 0.25 -0.63 -0.55 8.40 7.44 2jpoA17 ALA 140 HA 0.03 0.13 0.82 -0.75 4.34 4.56 2jpoA17 ALA 140 HB3 0.02 -0.03 0.15 -0.04 1.41 1.51 2jpoA17 GLU 141 H 0.04 0.37 0.07 -0.55 8.60 8.54 2jpoA17 GLU 141 HA 0.10 0.04 0.72 -0.75 4.29 4.40 2jpoA17 GLU 141 HB2 0.09 0.04 0.19 -0.04 2.09 2.37 2jpoA17 GLU 141 HB3 0.09 0.00 -0.00 -0.04 1.99 2.03 2jpoA17 GLU 141 HG2 0.18 -0.05 0.02 -0.04 2.34 2.45 2jpoA17 GLU 141 HG3 0.19 -0.02 -0.11 -0.04 2.34 2.36 2jpoA17 VAL 142 H 0.04 0.38 -0.05 -0.55 8.24 8.06 2jpoA17 VAL 142 HA 0.02 0.06 0.16 -0.75 4.13 3.62 2jpoA17 VAL 142 HB 0.02 0.15 0.06 -0.04 2.12 2.30 2jpoA17 VAL 142 HG13 0.01 -0.01 0.00 -0.04 0.97 0.93 2jpoA17 VAL 142 HG23 0.04 -0.02 -0.01 -0.04 0.95 0.92