============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 6 0.840 -7.173 -0.865 -13.441 -99.200 -91.000 PHE 24 1.000 4.487 3.589 6.897 -99.200 -91.000 TYR 30 0.840 -1.507 13.137 3.355 -99.200 -91.000 TYR 34 0.840 6.878 7.877 -4.003 -99.200 -91.000 PHE 56 1.000 7.752 7.825 2.358 -99.200 -91.000 PHE 72 1.000 4.812 -4.543 -8.016 -99.200 -91.000 PHE 73 1.000 0.698 -11.291 -4.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpsA2 MET 1 HA 0.01 0.02 0.18 -0.75 4.52 3.98 2jpsA2 MET 1 HB2 0.02 -0.08 0.05 -0.04 2.15 2.10 2jpsA2 MET 1 HB3 0.01 0.04 -0.07 -0.04 2.03 1.97 2jpsA2 MET 1 HG2 0.01 0.02 0.02 -0.04 2.63 2.65 2jpsA2 MET 1 HG3 0.01 -0.01 0.01 -0.04 2.56 2.54 2jpsA2 MET 1 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 2jpsA2 SER 2 H 0.02 0.05 0.03 -0.55 8.46 8.01 2jpsA2 SER 2 HA 0.01 0.24 0.93 -0.75 4.49 4.92 2jpsA2 SER 2 HB2 0.01 0.03 -0.06 -0.04 3.95 3.89 2jpsA2 SER 2 HB3 0.01 -0.09 0.14 -0.04 3.93 3.95 2jpsA2 GLN 3 H 0.02 0.13 0.05 -0.55 8.47 8.12 2jpsA2 GLN 3 HA 0.09 0.20 0.90 -0.75 4.36 4.80 2jpsA2 GLN 3 HB2 0.00 0.03 0.19 -0.04 2.15 2.33 2jpsA2 GLN 3 HB3 -0.00 -0.04 0.14 -0.04 2.02 2.07 2jpsA2 GLN 3 HG2 -0.02 -0.09 -0.54 -0.04 2.40 1.71 2jpsA2 GLN 3 HG3 -0.07 0.11 -0.04 -0.04 2.39 2.36 2jpsA2 GLN 3 HE21 0.03 0.27 0.06 -0.04 6.97 7.30 2jpsA2 GLN 3 HE22 -0.02 -0.00 0.02 -0.04 7.69 7.65 2jpsA2 GLU 4 H 0.07 0.28 -0.11 -0.55 8.60 8.29 2jpsA2 GLU 4 HA 0.05 0.17 0.74 -0.75 4.29 4.50 2jpsA2 GLU 4 HB2 0.03 0.14 -0.01 -0.04 2.09 2.21 2jpsA2 GLU 4 HB3 0.03 0.03 -0.02 -0.04 1.99 1.99 2jpsA2 GLU 4 HG2 0.03 -0.09 0.03 -0.04 2.34 2.27 2jpsA2 GLU 4 HG3 0.03 0.06 -0.02 -0.04 2.34 2.37 2jpsA2 GLN 5 H 0.06 0.17 0.06 -0.55 8.47 8.22 2jpsA2 GLN 5 HA -0.03 0.07 0.37 -0.75 4.36 4.02 2jpsA2 GLN 5 HB2 -0.12 0.07 0.06 -0.04 2.15 2.11 2jpsA2 GLN 5 HB3 -0.02 0.05 0.12 -0.04 2.02 2.14 2jpsA2 GLN 5 HG2 0.15 -0.11 0.08 -0.04 2.40 2.48 2jpsA2 GLN 5 HG3 -0.25 0.06 -0.12 -0.04 2.39 2.04 2jpsA2 GLN 5 HE21 0.05 -0.03 0.04 -0.04 6.97 6.99 2jpsA2 GLN 5 HE22 0.04 0.06 0.02 -0.04 7.69 7.77 2jpsA2 TYR 6 H 0.25 0.07 -0.45 -0.55 8.29 7.61 2jpsA2 TYR 6 HA -0.01 0.10 0.43 -0.75 4.56 4.33 2jpsA2 TYR 6 HB2 -0.01 0.01 -0.02 -0.04 3.06 2.99 2jpsA2 TYR 6 HB3 -0.02 0.05 -0.07 -0.04 2.98 2.90 2jpsA2 TYR 6 HD2 -0.01 -0.08 -0.03 -0.04 7.15 6.98 2jpsA2 TYR 6 HE2 -0.01 0.03 -0.16 -0.04 6.85 6.66 2jpsA2 THR 7 H 0.13 0.14 -0.34 -0.55 8.28 7.65 2jpsA2 THR 7 HA 0.06 0.02 0.38 -0.75 4.39 4.09 2jpsA2 THR 7 HB 0.05 0.05 0.24 -0.04 4.32 4.62 2jpsA2 THR 7 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.15 2jpsA2 GLU 8 H 0.03 0.82 -0.13 -0.55 8.60 8.78 2jpsA2 GLU 8 HA 0.01 0.03 0.39 -0.75 4.29 3.97 2jpsA2 GLU 8 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 2jpsA2 GLU 8 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.88 2jpsA2 GLU 8 HG2 0.01 -0.02 0.01 -0.04 2.34 2.29 2jpsA2 GLU 8 HG3 0.01 0.03 -0.03 -0.04 2.34 2.31 2jpsA2 ASN 9 H -0.02 0.44 -0.23 -0.55 8.53 8.17 2jpsA2 ASN 9 HA -0.02 -0.03 0.50 -0.75 4.76 4.46 2jpsA2 ASN 9 HB2 -0.06 0.12 0.19 -0.04 2.88 3.09 2jpsA2 ASN 9 HB3 -0.04 -0.07 0.02 -0.04 2.79 2.66 2jpsA2 ASN 9 HD21 -0.06 -0.06 0.04 -0.04 7.03 6.91 2jpsA2 ASN 9 HD22 -0.07 0.02 0.06 -0.04 7.74 7.71 2jpsA2 LEU 10 H 0.03 0.85 -0.06 -0.55 8.37 8.64 2jpsA2 LEU 10 HA 0.04 -0.02 0.41 -0.75 4.35 4.02 2jpsA2 LEU 10 HB2 0.05 0.13 0.19 -0.04 1.64 1.98 2jpsA2 LEU 10 HB3 0.04 -0.07 -0.02 -0.04 1.64 1.55 2jpsA2 LEU 10 HG 0.08 -0.00 -0.02 -0.04 1.64 1.66 2jpsA2 LEU 10 HD13 0.06 -0.02 -0.15 -0.04 0.93 0.78 2jpsA2 LEU 10 HD23 0.05 -0.04 0.02 -0.04 0.89 0.88 2jpsA2 LYS 11 H 0.02 0.70 -0.27 -0.55 8.42 8.31 2jpsA2 LYS 11 HA 0.01 -0.04 0.31 -0.75 4.32 3.84 2jpsA2 LYS 11 HB2 0.01 0.25 0.15 -0.04 1.87 2.25 2jpsA2 LYS 11 HB3 -0.00 0.07 0.01 -0.04 1.79 1.82 2jpsA2 LYS 11 HG2 -0.01 -0.07 0.04 -0.04 1.46 1.38 2jpsA2 LYS 11 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.33 2jpsA2 LYS 11 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 2jpsA2 LYS 11 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.60 2jpsA2 LYS 11 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2jpsA2 LYS 11 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2jpsA2 VAL 12 H -0.00 0.36 -0.55 -0.55 8.24 7.50 2jpsA2 VAL 12 HA -0.02 0.06 0.52 -0.75 4.13 3.93 2jpsA2 VAL 12 HB -0.01 0.13 0.19 -0.04 2.12 2.39 2jpsA2 VAL 12 HG13 -0.02 -0.04 -0.16 -0.04 0.97 0.72 2jpsA2 VAL 12 HG23 -0.02 0.05 -0.01 -0.04 0.95 0.94 2jpsA2 ILE 13 H 0.00 0.42 0.04 -0.55 8.25 8.16 2jpsA2 ILE 13 HA -0.00 0.02 0.44 -0.75 4.18 3.89 2jpsA2 ILE 13 HB 0.03 0.06 0.14 -0.04 1.89 2.09 2jpsA2 ILE 13 HG12 0.02 -0.00 0.03 -0.04 1.49 1.50 2jpsA2 ILE 13 HG13 0.01 -0.09 0.06 -0.04 1.21 1.14 2jpsA2 ILE 13 HG23 0.05 0.00 -0.05 -0.04 0.93 0.89 2jpsA2 ILE 13 HD13 0.02 -0.02 -0.08 -0.04 0.88 0.76 2jpsA2 VAL 14 H 0.00 0.77 -0.16 -0.55 8.24 8.30 2jpsA2 VAL 14 HA -0.01 0.06 0.41 -0.75 4.13 3.84 2jpsA2 VAL 14 HB -0.01 0.04 0.08 -0.04 2.12 2.18 2jpsA2 VAL 14 HG13 -0.03 -0.04 -0.00 -0.04 0.97 0.86 2jpsA2 VAL 14 HG23 0.03 -0.05 -0.10 -0.04 0.95 0.79 2jpsA2 ALA 15 H -0.04 0.43 -0.29 -0.55 8.40 7.96 2jpsA2 ALA 15 HA -0.12 -0.01 0.44 -0.75 4.34 3.91 2jpsA2 ALA 15 HB3 -0.06 0.06 0.12 -0.04 1.41 1.48 2jpsA2 GLU 16 H -0.04 0.42 -0.34 -0.55 8.60 8.09 2jpsA2 GLU 16 HA -0.04 -0.00 0.29 -0.75 4.29 3.79 2jpsA2 GLU 16 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 2jpsA2 GLU 16 HB3 -0.02 0.14 0.08 -0.04 1.99 2.15 2jpsA2 GLU 16 HG2 -0.03 0.01 -0.03 -0.04 2.34 2.25 2jpsA2 GLU 16 HG3 -0.02 -0.00 0.02 -0.04 2.34 2.29 2jpsA2 LYS 17 H -0.05 0.29 -0.43 -0.55 8.42 7.67 2jpsA2 LYS 17 HA -0.04 0.10 0.59 -0.75 4.32 4.23 2jpsA2 LYS 17 HB2 -0.04 0.10 0.18 -0.04 1.87 2.07 2jpsA2 LYS 17 HB3 -0.05 -0.04 -0.08 -0.04 1.79 1.58 2jpsA2 LYS 17 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.31 2jpsA2 LYS 17 HG3 -0.00 0.02 0.02 -0.04 1.46 1.46 2jpsA2 LYS 17 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2jpsA2 LYS 17 HD3 -0.01 -0.04 -0.12 -0.04 1.68 1.47 2jpsA2 LYS 17 HE2 -0.02 0.00 0.04 -0.04 2.99 2.98 2jpsA2 LYS 17 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 2jpsA2 LEU 18 H -0.15 0.40 0.07 -0.55 8.37 8.14 2jpsA2 LEU 18 HA -0.45 0.01 0.43 -0.75 4.35 3.58 2jpsA2 LEU 18 HB2 -0.28 -0.03 0.21 -0.04 1.64 1.49 2jpsA2 LEU 18 HB3 -0.74 -0.01 0.06 -0.04 1.64 0.91 2jpsA2 LEU 18 HG -0.25 -0.01 0.11 -0.04 1.64 1.44 2jpsA2 LEU 18 HD13 -0.20 -0.04 -0.15 -0.04 0.93 0.49 2jpsA2 LEU 18 HD23 -0.76 -0.00 -0.01 -0.04 0.89 0.07 2jpsA2 ALA 19 H -0.14 0.66 0.04 -0.55 8.40 8.41 2jpsA2 ALA 19 HA -0.05 0.08 0.38 -0.75 4.34 4.00 2jpsA2 ALA 19 HB3 -0.05 -0.03 0.00 -0.04 1.41 1.28 2jpsA2 GLY 20 H -0.05 0.09 -0.72 -0.55 8.43 7.21 2jpsA2 GLY 20 HA2 -0.01 0.01 0.45 -0.51 4.01 3.95 2jpsA2 GLY 20 HA3 -0.02 0.00 0.29 -0.51 4.01 3.77 2jpsA2 ILE 21 H -0.01 0.48 -0.13 -0.55 8.25 8.04 2jpsA2 ILE 21 HA 0.04 -0.04 0.38 -0.75 4.18 3.80 2jpsA2 ILE 21 HB 0.17 0.22 0.14 -0.04 1.89 2.38 2jpsA2 ILE 21 HG12 0.07 -0.14 0.04 -0.04 1.49 1.42 2jpsA2 ILE 21 HG13 0.01 0.17 0.12 -0.04 1.21 1.47 2jpsA2 ILE 21 HG23 0.17 -0.06 -0.13 -0.04 0.93 0.87 2jpsA2 ILE 21 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.67 2jpsA2 PRO 22 HA 0.03 0.20 0.42 -0.51 4.44 4.57 2jpsA2 PRO 22 HB2 0.01 -0.01 0.02 -0.04 2.28 2.26 2jpsA2 PRO 22 HB3 0.02 0.07 0.14 -0.04 2.02 2.20 2jpsA2 PRO 22 HG2 0.02 -0.05 0.07 -0.04 2.03 2.04 2jpsA2 PRO 22 HG3 0.01 0.03 0.09 -0.04 2.03 2.13 2jpsA2 PRO 22 HD2 0.04 -0.02 0.22 -0.04 3.68 3.88 2jpsA2 PRO 22 HD3 0.02 0.22 0.22 -0.04 3.65 4.08 2jpsA2 ASN 23 H 0.05 0.08 -0.29 -0.55 8.53 7.83 2jpsA2 ASN 23 HA -0.01 0.19 0.72 -0.75 4.76 4.90 2jpsA2 ASN 23 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.86 2jpsA2 ASN 23 HB3 -0.07 -0.02 0.18 -0.04 2.79 2.84 2jpsA2 ASN 23 HD21 -0.03 -0.04 0.04 -0.04 7.03 6.96 2jpsA2 ASN 23 HD22 -0.02 0.02 0.01 -0.04 7.74 7.71 2jpsA2 PHE 24 H 0.12 0.44 -0.68 -0.55 8.34 7.67 2jpsA2 PHE 24 HA -0.03 0.09 0.77 -0.75 4.62 4.69 2jpsA2 PHE 24 HB2 -0.03 -0.16 -0.15 -0.04 3.15 2.77 2jpsA2 PHE 24 HB3 -0.04 0.30 0.19 -0.04 3.06 3.48 2jpsA2 PHE 24 HD2 -0.06 -0.02 -0.19 -0.04 7.28 6.98 2jpsA2 PHE 24 HE2 -0.15 0.10 -0.04 -0.04 7.38 7.25 2jpsA2 PHE 24 HZ -0.42 -0.05 0.02 -0.04 7.32 6.82 2jpsA2 ASN 25 H 0.04 0.07 -0.09 -0.55 8.53 8.01 2jpsA2 ASN 25 HA 0.07 0.23 0.71 -0.75 4.76 5.02 2jpsA2 ASN 25 HB2 0.03 0.05 0.02 -0.04 2.88 2.94 2jpsA2 ASN 25 HB3 0.03 -0.06 0.01 -0.04 2.79 2.73 2jpsA2 ASN 25 HD21 0.03 0.10 -0.03 -0.04 7.03 7.09 2jpsA2 ASN 25 HD22 0.02 -0.00 0.01 -0.04 7.74 7.72 2jpsA2 GLU 26 H 0.05 0.05 0.04 -0.55 8.60 8.19 2jpsA2 GLU 26 HA 0.07 0.15 0.78 -0.75 4.29 4.54 2jpsA2 GLU 26 HB2 0.03 0.02 0.04 -0.04 2.09 2.13 2jpsA2 GLU 26 HB3 0.04 0.04 -0.04 -0.04 1.99 1.99 2jpsA2 GLU 26 HG2 0.08 -0.09 0.08 -0.04 2.34 2.36 2jpsA2 GLU 26 HG3 0.06 0.05 0.06 -0.04 2.34 2.46 2jpsA2 ASP 27 H 0.13 0.14 0.13 -0.55 8.40 8.25 2jpsA2 ASP 27 HA 0.24 -0.07 0.32 -0.75 4.63 4.37 2jpsA2 ASP 27 HB2 0.10 0.23 -0.40 -0.04 2.71 2.60 2jpsA2 ASP 27 HB3 0.14 -0.01 0.18 -0.04 2.70 2.97 2jpsA2 ILE 28 H 0.07 0.06 -0.26 -0.55 8.25 7.56 2jpsA2 ILE 28 HA -0.15 0.24 0.67 -0.75 4.18 4.19 2jpsA2 ILE 28 HB 0.10 0.17 -0.41 -0.04 1.89 1.72 2jpsA2 ILE 28 HG12 -0.43 0.01 -0.23 -0.04 1.49 0.80 2jpsA2 ILE 28 HG13 -0.09 0.24 -0.30 -0.04 1.21 1.02 2jpsA2 ILE 28 HG23 -0.04 -0.00 -0.08 -0.04 0.93 0.77 2jpsA2 ILE 28 HD13 -0.18 -0.05 -0.16 -0.04 0.88 0.45 2jpsA2 LYS 29 H -0.11 0.06 0.06 -0.55 8.42 7.87 2jpsA2 LYS 29 HA -0.13 0.17 0.53 -0.75 4.32 4.14 2jpsA2 LYS 29 HB2 -0.42 -0.05 0.13 -0.04 1.87 1.49 2jpsA2 LYS 29 HB3 -0.30 0.05 0.02 -0.04 1.79 1.52 2jpsA2 LYS 29 HG2 -0.12 0.05 0.02 -0.04 1.46 1.36 2jpsA2 LYS 29 HG3 -0.12 -0.02 -0.03 -0.04 1.46 1.25 2jpsA2 LYS 29 HD2 -0.19 -0.05 0.04 -0.04 1.69 1.46 2jpsA2 LYS 29 HD3 -0.12 0.03 0.01 -0.04 1.68 1.55 2jpsA2 LYS 29 HE2 -0.06 0.03 -0.01 -0.04 2.99 2.91 2jpsA2 LYS 29 HE3 -0.06 0.00 0.01 -0.04 2.99 2.90 2jpsA2 TYR 30 H -0.15 0.02 -0.15 -0.55 8.29 7.47 2jpsA2 TYR 30 HA 0.06 0.11 0.43 -0.75 4.56 4.41 2jpsA2 TYR 30 HB2 0.08 -0.03 0.01 -0.04 3.06 3.08 2jpsA2 TYR 30 HB3 0.10 0.08 -0.00 -0.04 2.98 3.11 2jpsA2 TYR 30 HD2 0.05 -0.02 0.02 -0.04 7.15 7.16 2jpsA2 TYR 30 HE2 0.03 0.03 -0.00 -0.04 6.85 6.87 2jpsA2 VAL 31 H 0.09 0.10 -0.63 -0.55 8.24 7.25 2jpsA2 VAL 31 HA 0.28 0.06 0.42 -0.75 4.13 4.14 2jpsA2 VAL 31 HB -0.08 0.26 0.13 -0.04 2.12 2.38 2jpsA2 VAL 31 HG13 -0.32 0.05 0.02 -0.04 0.97 0.67 2jpsA2 VAL 31 HG23 -0.60 -0.02 0.05 -0.04 0.95 0.34 2jpsA2 ALA 32 H -0.02 0.28 -0.44 -0.55 8.40 7.67 2jpsA2 ALA 32 HA -0.03 0.05 0.40 -0.75 4.34 4.00 2jpsA2 ALA 32 HB3 -0.05 0.05 0.06 -0.04 1.41 1.43 2jpsA2 GLU 33 H 0.09 0.32 -0.27 -0.55 8.60 8.19 2jpsA2 GLU 33 HA 0.08 0.02 0.36 -0.75 4.29 4.00 2jpsA2 GLU 33 HB2 0.17 0.15 0.16 -0.04 2.09 2.53 2jpsA2 GLU 33 HB3 0.14 0.00 -0.02 -0.04 1.99 2.07 2jpsA2 GLU 33 HG2 0.08 -0.01 0.02 -0.04 2.34 2.38 2jpsA2 GLU 33 HG3 0.06 -0.01 0.03 -0.04 2.34 2.37 2jpsA2 TYR 34 H 0.28 0.34 -0.28 -0.55 8.29 8.09 2jpsA2 TYR 34 HA 0.08 0.03 0.38 -0.75 4.56 4.30 2jpsA2 TYR 34 HB2 0.16 0.02 0.08 -0.04 3.06 3.28 2jpsA2 TYR 34 HB3 0.23 0.13 0.11 -0.04 2.98 3.41 2jpsA2 TYR 34 HD2 0.20 -0.02 0.04 -0.04 7.15 7.32 2jpsA2 TYR 34 HE2 -0.02 0.03 -0.08 -0.04 6.85 6.74 2jpsA2 ILE 35 H 0.11 0.41 -0.30 -0.55 8.25 7.93 2jpsA2 ILE 35 HA -0.14 0.00 0.38 -0.75 4.18 3.66 2jpsA2 ILE 35 HB 0.01 0.11 0.20 -0.04 1.89 2.17 2jpsA2 ILE 35 HG12 -0.04 -0.06 0.00 -0.04 1.49 1.35 2jpsA2 ILE 35 HG13 0.01 0.13 0.10 -0.04 1.21 1.41 2jpsA2 ILE 35 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.73 2jpsA2 ILE 35 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 2jpsA2 VAL 36 H 0.05 0.78 -0.10 -0.55 8.24 8.43 2jpsA2 VAL 36 HA 0.04 -0.02 0.37 -0.75 4.13 3.76 2jpsA2 VAL 36 HB 0.06 0.12 0.15 -0.04 2.12 2.41 2jpsA2 VAL 36 HG13 0.05 0.00 -0.02 -0.04 0.97 0.96 2jpsA2 VAL 36 HG23 0.03 -0.05 -0.13 -0.04 0.95 0.76 2jpsA2 LEU 37 H 0.11 0.67 -0.21 -0.55 8.37 8.39 2jpsA2 LEU 37 HA 0.07 -0.03 0.36 -0.75 4.35 4.00 2jpsA2 LEU 37 HB2 0.17 0.15 0.16 -0.04 1.64 2.08 2jpsA2 LEU 37 HB3 0.27 0.08 0.11 -0.04 1.64 2.05 2jpsA2 LEU 37 HG 0.09 -0.04 0.03 -0.04 1.64 1.68 2jpsA2 LEU 37 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.94 2jpsA2 LEU 37 HD23 0.11 -0.00 -0.03 -0.04 0.89 0.92 2jpsA2 LEU 38 H 0.05 0.62 -0.21 -0.55 8.37 8.28 2jpsA2 LEU 38 HA 0.05 0.01 0.40 -0.75 4.35 4.06 2jpsA2 LEU 38 HB2 -0.05 0.18 0.18 -0.04 1.64 1.92 2jpsA2 LEU 38 HB3 0.00 -0.16 0.03 -0.04 1.64 1.47 2jpsA2 LEU 38 HG -0.07 0.15 0.08 -0.04 1.64 1.75 2jpsA2 LEU 38 HD13 -0.69 -0.02 -0.01 -0.04 0.93 0.16 2jpsA2 LEU 38 HD23 0.10 -0.03 -0.02 -0.04 0.89 0.89 2jpsA2 ILE 39 H 0.02 0.55 -0.18 -0.55 8.25 8.09 2jpsA2 ILE 39 HA -0.10 -0.13 0.34 -0.75 4.18 3.53 2jpsA2 ILE 39 HB -0.00 0.13 0.20 -0.04 1.89 2.17 2jpsA2 ILE 39 HG12 0.07 0.20 0.04 -0.04 1.49 1.76 2jpsA2 ILE 39 HG13 0.06 -0.07 -0.10 -0.04 1.21 1.06 2jpsA2 ILE 39 HG23 -0.11 -0.01 -0.14 -0.04 0.93 0.64 2jpsA2 ILE 39 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.78 2jpsA2 VAL 40 H -0.00 0.79 -0.09 -0.55 8.24 8.38 2jpsA2 VAL 40 HA -0.06 -0.01 0.33 -0.75 4.13 3.64 2jpsA2 VAL 40 HB 0.02 0.11 0.13 -0.04 2.12 2.34 2jpsA2 VAL 40 HG13 -0.01 -0.02 -0.01 -0.04 0.97 0.89 2jpsA2 VAL 40 HG23 0.02 -0.04 -0.00 -0.04 0.95 0.89 2jpsA2 ASN 41 H 0.00 0.45 -0.30 -0.55 8.53 8.13 2jpsA2 ASN 41 HA -0.01 -0.03 0.37 -0.75 4.76 4.34 2jpsA2 ASN 41 HB2 0.02 0.16 0.22 -0.04 2.88 3.24 2jpsA2 ASN 41 HB3 0.01 -0.09 0.01 -0.04 2.79 2.68 2jpsA2 ASN 41 HD21 0.07 0.14 -0.19 -0.04 7.03 7.01 2jpsA2 ASN 41 HD22 0.06 -0.10 -0.07 -0.04 7.74 7.60 2jpsA2 GLY 42 H -0.05 0.30 -0.37 -0.55 8.43 7.77 2jpsA2 GLY 42 HA2 -0.07 0.09 0.42 -0.51 4.01 3.94 2jpsA2 GLY 42 HA3 -0.04 -0.09 0.29 -0.51 4.01 3.66 2jpsA2 GLY 43 H -0.05 0.07 0.14 -0.55 8.43 8.04 2jpsA2 GLY 43 HA2 -0.35 -0.04 0.28 -0.51 4.01 3.40 2jpsA2 GLY 43 HA3 -0.48 0.26 0.91 -0.51 4.01 4.20 2jpsA2 THR 44 H 0.12 0.11 0.05 -0.55 8.28 8.01 2jpsA2 THR 44 HA 0.23 0.27 0.90 -0.75 4.39 5.03 2jpsA2 THR 44 HB 0.07 -0.16 0.10 -0.04 4.32 4.29 2jpsA2 THR 44 HG23 0.04 0.07 -0.12 -0.04 1.22 1.17 2jpsA2 VAL 45 H 0.20 0.34 0.06 -0.55 8.24 8.30 2jpsA2 VAL 45 HA -0.20 0.07 0.29 -0.75 4.13 3.53 2jpsA2 VAL 45 HB -0.17 -0.00 0.09 -0.04 2.12 1.99 2jpsA2 VAL 45 HG13 -0.21 0.02 -0.07 -0.04 0.97 0.66 2jpsA2 VAL 45 HG23 -1.14 0.04 -0.00 -0.04 0.95 -0.19 2jpsA2 GLU 46 H 0.01 0.10 -0.31 -0.55 8.60 7.85 2jpsA2 GLU 46 HA -0.01 0.11 0.43 -0.75 4.29 4.06 2jpsA2 GLU 46 HB2 0.02 -0.05 0.10 -0.04 2.09 2.11 2jpsA2 GLU 46 HB3 0.01 0.08 -0.01 -0.04 1.99 2.02 2jpsA2 GLU 46 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 2jpsA2 GLU 46 HG3 -0.02 -0.06 -0.01 -0.04 2.34 2.22 2jpsA2 SER 47 H 0.04 0.08 -0.08 -0.55 8.46 7.95 2jpsA2 SER 47 HA 0.03 0.09 0.45 -0.75 4.49 4.30 2jpsA2 SER 47 HB2 0.03 -0.03 0.13 -0.04 3.95 4.04 2jpsA2 SER 47 HB3 0.04 0.03 0.04 -0.04 3.93 4.00 2jpsA2 VAL 48 H 0.06 0.83 -0.10 -0.55 8.24 8.48 2jpsA2 VAL 48 HA -0.01 0.06 0.45 -0.75 4.13 3.88 2jpsA2 VAL 48 HB 0.07 -0.01 -0.04 -0.04 2.12 2.10 2jpsA2 VAL 48 HG13 0.04 0.00 -0.05 -0.04 0.97 0.92 2jpsA2 VAL 48 HG23 0.18 -0.05 -0.18 -0.04 0.95 0.86 2jpsA2 VAL 49 H -0.01 0.65 -0.16 -0.55 8.24 8.17 2jpsA2 VAL 49 HA -0.00 0.03 0.49 -0.75 4.13 3.89 2jpsA2 VAL 49 HB -0.02 0.11 0.21 -0.04 2.12 2.38 2jpsA2 VAL 49 HG13 -0.00 -0.02 -0.04 -0.04 0.97 0.86 2jpsA2 VAL 49 HG23 -0.07 -0.08 0.01 -0.04 0.95 0.77 2jpsA2 ASP 50 H 0.01 0.58 -0.10 -0.55 8.40 8.34 2jpsA2 ASP 50 HA 0.02 0.03 0.43 -0.75 4.63 4.35 2jpsA2 ASP 50 HB2 0.01 0.20 0.18 -0.04 2.71 3.07 2jpsA2 ASP 50 HB3 0.02 0.02 0.06 -0.04 2.70 2.77 2jpsA2 GLU 51 H 0.02 0.44 -0.30 -0.55 8.60 8.21 2jpsA2 GLU 51 HA 0.08 0.06 0.48 -0.75 4.29 4.16 2jpsA2 GLU 51 HB2 0.04 0.28 0.22 -0.04 2.09 2.59 2jpsA2 GLU 51 HB3 0.11 -0.01 -0.03 -0.04 1.99 2.01 2jpsA2 GLU 51 HG2 0.22 -0.02 0.01 -0.04 2.34 2.52 2jpsA2 GLU 51 HG3 0.09 -0.02 0.02 -0.04 2.34 2.39 2jpsA2 LEU 52 H -0.01 0.44 -0.18 -0.55 8.37 8.07 2jpsA2 LEU 52 HA 0.16 0.02 0.44 -0.75 4.35 4.22 2jpsA2 LEU 52 HB2 0.04 0.08 0.18 -0.04 1.64 1.90 2jpsA2 LEU 52 HB3 0.20 -0.04 0.05 -0.04 1.64 1.81 2jpsA2 LEU 52 HG -0.36 -0.02 0.04 -0.04 1.64 1.26 2jpsA2 LEU 52 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.78 2jpsA2 LEU 52 HD23 -0.06 -0.02 -0.03 -0.04 0.89 0.73 2jpsA2 ALA 53 H 0.06 0.52 -0.28 -0.55 8.40 8.15 2jpsA2 ALA 53 HA 0.11 0.19 0.31 -0.75 4.34 4.19 2jpsA2 ALA 53 HB3 0.04 -0.01 0.07 -0.04 1.41 1.47 2jpsA2 SER 54 H 0.04 0.42 -0.29 -0.55 8.46 8.09 2jpsA2 SER 54 HA 0.01 -0.00 0.33 -0.75 4.49 4.07 2jpsA2 SER 54 HB2 0.02 0.07 0.15 -0.04 3.95 4.15 2jpsA2 SER 54 HB3 0.02 0.08 0.11 -0.04 3.93 4.10 2jpsA2 LEU 55 H -0.03 0.25 -0.46 -0.55 8.37 7.58 2jpsA2 LEU 55 HA -0.19 0.09 0.66 -0.75 4.35 4.15 2jpsA2 LEU 55 HB2 -0.14 0.05 0.07 -0.04 1.64 1.58 2jpsA2 LEU 55 HB3 -0.75 0.01 0.07 -0.04 1.64 0.93 2jpsA2 LEU 55 HG -0.59 -0.02 0.01 -0.04 1.64 1.00 2jpsA2 LEU 55 HD13 -0.19 0.00 0.01 -0.04 0.93 0.71 2jpsA2 LEU 55 HD23 -0.45 -0.02 -0.02 -0.04 0.89 0.36 2jpsA2 PHE 56 H -0.04 0.75 0.00 -0.55 8.34 8.50 2jpsA2 PHE 56 HA 0.05 0.09 0.86 -0.75 4.62 4.86 2jpsA2 PHE 56 HB2 0.11 0.16 0.25 -0.04 3.15 3.62 2jpsA2 PHE 56 HB3 0.08 -0.11 0.16 -0.04 3.06 3.15 2jpsA2 PHE 56 HD2 0.12 0.01 0.04 -0.04 7.28 7.41 2jpsA2 PHE 56 HE2 0.25 -0.03 -0.01 -0.04 7.38 7.55 2jpsA2 PHE 56 HZ 0.19 -0.05 -0.06 -0.04 7.32 7.36 2jpsA2 ASP 57 H 0.07 0.26 -0.21 -0.55 8.40 7.97 2jpsA2 ASP 57 HA 0.07 0.13 0.72 -0.75 4.63 4.79 2jpsA2 ASP 57 HB2 0.03 0.30 0.02 -0.04 2.71 3.01 2jpsA2 ASP 57 HB3 0.03 -0.06 0.06 -0.04 2.70 2.68 2jpsA2 SER 58 H 0.08 0.04 -0.39 -0.55 8.46 7.64 2jpsA2 SER 58 HA 0.01 0.16 0.70 -0.75 4.49 4.61 2jpsA2 SER 58 HB2 -0.02 0.00 0.02 -0.04 3.95 3.92 2jpsA2 SER 58 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 2jpsA2 VAL 59 H 0.01 0.05 -0.04 -0.55 8.24 7.71 2jpsA2 VAL 59 HA -0.03 0.14 0.70 -0.75 4.13 4.18 2jpsA2 VAL 59 HB -0.15 0.05 0.04 -0.04 2.12 2.02 2jpsA2 VAL 59 HG13 0.02 0.01 -0.08 -0.04 0.97 0.87 2jpsA2 VAL 59 HG23 -0.01 0.01 0.03 -0.04 0.95 0.93 2jpsA2 SER 60 H 0.00 0.11 0.13 -0.55 8.46 8.16 2jpsA2 SER 60 HA 0.01 0.10 0.36 -0.75 4.49 4.21 2jpsA2 SER 60 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 2jpsA2 SER 60 HB3 0.01 -0.08 0.08 -0.04 3.93 3.90 2jpsA2 ARG 61 H 0.02 0.19 0.18 -0.55 8.46 8.30 2jpsA2 ARG 61 HA 0.04 0.15 0.39 -0.75 4.34 4.16 2jpsA2 ARG 61 HB2 0.01 -0.03 0.16 -0.04 1.90 2.00 2jpsA2 ARG 61 HB3 0.01 -0.01 -0.01 -0.04 1.80 1.75 2jpsA2 ARG 61 HG2 0.02 0.01 0.03 -0.04 1.67 1.68 2jpsA2 ARG 61 HG3 0.03 0.07 0.08 -0.04 1.67 1.81 2jpsA2 ARG 61 HD2 0.02 0.03 0.08 -0.04 3.22 3.32 2jpsA2 ARG 61 HD3 0.01 -0.03 0.06 -0.04 3.22 3.23 2jpsA2 ASP 62 H 0.02 0.08 -0.32 -0.55 8.40 7.63 2jpsA2 ASP 62 HA 0.01 0.05 0.34 -0.75 4.63 4.27 2jpsA2 ASP 62 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2jpsA2 ASP 62 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 2jpsA2 THR 63 H 0.03 0.27 -0.32 -0.55 8.28 7.71 2jpsA2 THR 63 HA 0.04 0.05 0.39 -0.75 4.39 4.12 2jpsA2 THR 63 HB 0.06 0.16 0.03 -0.04 4.32 4.53 2jpsA2 THR 63 HG23 0.15 0.01 -0.10 -0.04 1.22 1.24 2jpsA2 LEU 64 H 0.06 0.32 -0.22 -0.55 8.37 7.98 2jpsA2 LEU 64 HA 0.09 0.05 0.41 -0.75 4.35 4.14 2jpsA2 LEU 64 HB2 0.06 0.07 0.16 -0.04 1.64 1.89 2jpsA2 LEU 64 HB3 0.08 -0.04 0.01 -0.04 1.64 1.65 2jpsA2 LEU 64 HG 0.14 -0.09 -0.04 -0.04 1.64 1.60 2jpsA2 LEU 64 HD13 0.08 0.05 -0.08 -0.04 0.93 0.94 2jpsA2 LEU 64 HD23 0.22 -0.00 -0.06 -0.04 0.89 1.01 2jpsA2 ALA 65 H 0.02 0.65 -0.06 -0.55 8.40 8.46 2jpsA2 ALA 65 HA -0.05 -0.03 0.37 -0.75 4.34 3.88 2jpsA2 ALA 65 HB3 -0.03 0.02 0.06 -0.04 1.41 1.42 2jpsA2 ASN 66 H 0.01 0.53 -0.35 -0.55 8.53 8.17 2jpsA2 ASN 66 HA 0.00 -0.03 0.39 -0.75 4.76 4.37 2jpsA2 ASN 66 HB2 0.02 0.22 0.19 -0.04 2.88 3.26 2jpsA2 ASN 66 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 2jpsA2 ASN 66 HD21 0.01 0.02 -0.01 -0.04 7.03 7.01 2jpsA2 ASN 66 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 2jpsA2 VAL 67 H -0.00 0.44 -0.23 -0.55 8.24 7.90 2jpsA2 VAL 67 HA -0.02 0.02 0.48 -0.75 4.13 3.86 2jpsA2 VAL 67 HB -0.03 0.13 0.16 -0.04 2.12 2.33 2jpsA2 VAL 67 HG13 -0.08 -0.00 -0.01 -0.04 0.97 0.83 2jpsA2 VAL 67 HG23 -0.09 -0.01 -0.05 -0.04 0.95 0.76 2jpsA2 VAL 68 H -0.02 0.49 -0.13 -0.55 8.24 8.03 2jpsA2 VAL 68 HA 0.05 0.01 0.40 -0.75 4.13 3.84 2jpsA2 VAL 68 HB -0.13 0.10 0.11 -0.04 2.12 2.16 2jpsA2 VAL 68 HG13 -0.20 -0.03 -0.09 -0.04 0.97 0.60 2jpsA2 VAL 68 HG23 -0.02 0.07 -0.09 -0.04 0.95 0.87 2jpsA2 GLN 69 H -0.05 0.63 -0.22 -0.55 8.47 8.28 2jpsA2 GLN 69 HA -0.16 -0.03 0.43 -0.75 4.36 3.85 2jpsA2 GLN 69 HB2 0.02 0.18 0.20 -0.04 2.15 2.52 2jpsA2 GLN 69 HB3 0.15 -0.03 -0.00 -0.04 2.02 2.09 2jpsA2 GLN 69 HG2 -0.11 -0.07 0.03 -0.04 2.40 2.21 2jpsA2 GLN 69 HG3 -0.11 0.10 0.02 -0.04 2.39 2.36 2jpsA2 GLN 69 HE21 -0.02 0.01 -0.24 -0.04 6.97 6.68 2jpsA2 GLN 69 HE22 0.00 -0.01 -0.06 -0.04 7.69 7.58 2jpsA2 THR 70 H 0.07 0.50 -0.14 -0.55 8.28 8.17 2jpsA2 THR 70 HA 0.21 0.00 0.41 -0.75 4.39 4.26 2jpsA2 THR 70 HB 0.04 0.03 0.13 -0.04 4.32 4.48 2jpsA2 THR 70 HG23 0.03 0.02 0.13 -0.04 1.22 1.35 2jpsA2 ALA 71 H 0.14 0.38 -0.43 -0.55 8.40 7.94 2jpsA2 ALA 71 HA 0.10 0.00 0.42 -0.75 4.34 4.11 2jpsA2 ALA 71 HB3 0.14 0.03 0.04 -0.04 1.41 1.57 2jpsA2 PHE 72 H 0.42 0.46 -0.17 -0.55 8.34 8.50 2jpsA2 PHE 72 HA -0.05 0.04 0.43 -0.75 4.62 4.28 2jpsA2 PHE 72 HB2 -0.11 0.16 0.25 -0.04 3.15 3.41 2jpsA2 PHE 72 HB3 -0.24 -0.02 0.02 -0.04 3.06 2.79 2jpsA2 PHE 72 HD2 -0.07 0.05 0.04 -0.04 7.28 7.25 2jpsA2 PHE 72 HE2 -0.04 -0.02 -0.06 -0.04 7.38 7.22 2jpsA2 PHE 72 HZ -0.03 -0.29 -0.92 -0.04 7.32 6.04 2jpsA2 PHE 73 H 0.26 0.51 -0.12 -0.55 8.34 8.44 2jpsA2 PHE 73 HA 0.07 0.02 0.40 -0.75 4.62 4.36 2jpsA2 PHE 73 HB2 0.05 0.12 0.16 -0.04 3.15 3.44 2jpsA2 PHE 73 HB3 0.04 -0.03 -0.01 -0.04 3.06 3.02 2jpsA2 PHE 73 HD2 0.04 0.08 -0.01 -0.04 7.28 7.35 2jpsA2 PHE 73 HE2 0.02 -0.01 -0.02 -0.04 7.38 7.33 2jpsA2 PHE 73 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 2jpsA2 ALA 74 H 0.19 0.45 -0.31 -0.55 8.40 8.18 2jpsA2 ALA 74 HA 0.10 -0.04 0.36 -0.75 4.34 4.00 2jpsA2 ALA 74 HB3 0.08 0.03 0.10 -0.04 1.41 1.57 2jpsA2 LEU 75 H 0.05 0.47 -0.36 -0.55 8.37 7.98 2jpsA2 LEU 75 HA 0.08 -0.05 0.36 -0.75 4.35 3.98 2jpsA2 LEU 75 HB2 -0.10 0.26 0.24 -0.04 1.64 2.00 2jpsA2 LEU 75 HB3 -0.08 -0.01 -0.01 -0.04 1.64 1.50 2jpsA2 LEU 75 HG -0.21 0.05 0.02 -0.04 1.64 1.47 2jpsA2 LEU 75 HD13 -0.08 -0.02 0.01 -0.04 0.93 0.80 2jpsA2 LEU 75 HD23 -0.04 -0.02 -0.05 -0.04 0.89 0.73 2jpsA2 GLU 76 H 0.04 0.39 -0.25 -0.55 8.60 8.23 2jpsA2 GLU 76 HA 0.03 0.05 0.47 -0.75 4.29 4.08 2jpsA2 GLU 76 HB2 0.02 0.00 0.13 -0.04 2.09 2.20 2jpsA2 GLU 76 HB3 0.10 0.10 0.15 -0.04 1.99 2.30 2jpsA2 GLU 76 HG2 0.05 -0.02 -0.09 -0.04 2.34 2.24 2jpsA2 GLU 76 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 2jpsA2 ALA 77 H 0.09 0.42 -0.08 -0.55 8.40 8.28 2jpsA2 ALA 77 HA 0.05 0.05 0.41 -0.75 4.34 4.10 2jpsA2 ALA 77 HB3 0.05 -0.01 0.07 -0.04 1.41 1.48 2jpsA2 LEU 78 H 0.07 0.91 -0.06 -0.55 8.37 8.75 2jpsA2 LEU 78 HA -0.03 -0.11 0.42 -0.75 4.35 3.88 2jpsA2 LEU 78 HB2 0.16 0.18 0.12 -0.04 1.64 2.06 2jpsA2 LEU 78 HB3 0.16 -0.01 -0.06 -0.04 1.64 1.69 2jpsA2 LEU 78 HG 0.03 -0.03 -0.01 -0.04 1.64 1.58 2jpsA2 LEU 78 HD13 -0.24 -0.00 0.02 -0.04 0.93 0.67 2jpsA2 LEU 78 HD23 0.01 -0.03 -0.12 -0.04 0.89 0.71 2jpsA2 GLN 79 H 0.13 0.49 -0.25 -0.55 8.47 8.29 2jpsA2 GLN 79 HA 0.22 -0.03 0.35 -0.75 4.36 4.14 2jpsA2 GLN 79 HB2 0.06 0.14 0.21 -0.04 2.15 2.53 2jpsA2 GLN 79 HB3 0.05 -0.05 0.01 -0.04 2.02 1.99 2jpsA2 GLN 79 HG2 0.05 -0.06 0.06 -0.04 2.40 2.41 2jpsA2 GLN 79 HG3 0.08 0.04 0.09 -0.04 2.39 2.57 2jpsA2 GLN 79 HE21 -0.06 -0.00 -0.05 -0.04 6.97 6.81 2jpsA2 GLN 79 HE22 -0.05 -0.05 -0.04 -0.04 7.69 7.51 2jpsA2 GLN 80 H 0.05 0.24 -0.45 -0.55 8.47 7.76 2jpsA2 GLN 80 HA 0.03 0.07 0.67 -0.75 4.36 4.37 2jpsA2 GLN 80 HB2 0.03 0.03 0.11 -0.04 2.15 2.27 2jpsA2 GLN 80 HB3 0.02 -0.05 0.01 -0.04 2.02 1.96 2jpsA2 GLN 80 HG2 0.03 -0.03 -0.10 -0.04 2.40 2.26 2jpsA2 GLN 80 HG3 0.03 -0.03 -0.00 -0.04 2.39 2.35 2jpsA2 GLN 80 HE21 0.02 0.07 -0.08 -0.04 6.97 6.94 2jpsA2 GLN 80 HE22 0.02 -0.05 0.00 -0.04 7.69 7.62 2jpsA2 GLY 81 H 0.01 0.55 0.04 -0.55 8.43 8.48 2jpsA2 GLY 81 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 2jpsA2 GLY 81 HA3 -0.01 0.15 0.93 -0.51 4.01 4.57 2jpsA2 GLU 82 H -0.02 0.11 0.10 -0.55 8.60 8.25 2jpsA2 GLU 82 HA -0.01 0.22 0.85 -0.75 4.29 4.60 2jpsA2 GLU 82 HB2 0.00 -0.01 -0.15 -0.04 2.09 1.90 2jpsA2 GLU 82 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.92 2jpsA2 GLU 82 HG2 0.01 0.11 -0.18 -0.04 2.34 2.24 2jpsA2 GLU 82 HG3 0.02 -0.05 -0.01 -0.04 2.34 2.26 2jpsA2 SER 83 H -0.01 0.19 0.14 -0.55 8.46 8.24 2jpsA2 SER 83 HA -0.02 0.19 0.93 -0.75 4.49 4.83 2jpsA2 SER 83 HB2 -0.01 0.04 0.14 -0.04 3.95 4.08 2jpsA2 SER 83 HB3 -0.01 -0.15 0.02 -0.04 3.93 3.75 2jpsA2 ALA 84 H -0.02 0.19 0.19 -0.55 8.40 8.20 2jpsA2 ALA 84 HA -0.01 0.20 0.74 -0.75 4.34 4.51 2jpsA2 ALA 84 HB3 -0.02 0.06 0.13 -0.04 1.41 1.54 2jpsA2 GLU 85 H -0.02 0.10 0.10 -0.55 8.60 8.24 2jpsA2 GLU 85 HA -0.02 0.09 0.38 -0.75 4.29 3.98 2jpsA2 GLU 85 HB2 -0.02 0.03 0.15 -0.04 2.09 2.20 2jpsA2 GLU 85 HB3 -0.01 0.01 0.04 -0.04 1.99 1.99 2jpsA2 GLU 85 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.36 2jpsA2 GLU 85 HG3 -0.01 0.05 0.02 -0.04 2.34 2.36 2jpsA2 ASN 86 H -0.01 0.06 -0.45 -0.55 8.53 7.58 2jpsA2 ASN 86 HA -0.01 0.06 0.34 -0.75 4.76 4.40 2jpsA2 ASN 86 HB2 -0.01 0.07 -0.02 -0.04 2.88 2.88 2jpsA2 ASN 86 HB3 -0.01 0.06 -0.02 -0.04 2.79 2.78 2jpsA2 ASN 86 HD21 -0.01 0.04 0.01 -0.04 7.03 7.03 2jpsA2 ASN 86 HD22 -0.01 0.04 -0.00 -0.04 7.74 7.72 2jpsA2 ILE 87 H -0.01 0.25 -0.34 -0.55 8.25 7.59 2jpsA2 ILE 87 HA -0.02 0.05 0.41 -0.75 4.18 3.87 2jpsA2 ILE 87 HB -0.01 0.14 0.09 -0.04 1.89 2.06 2jpsA2 ILE 87 HG12 -0.01 0.01 0.04 -0.04 1.49 1.50 2jpsA2 ILE 87 HG13 -0.01 -0.08 0.06 -0.04 1.21 1.13 2jpsA2 ILE 87 HG23 -0.02 0.00 -0.03 -0.04 0.93 0.85 2jpsA2 ILE 87 HD13 -0.00 0.03 0.09 -0.04 0.88 0.96 2jpsA2 VAL 88 H -0.02 0.32 -0.21 -0.55 8.24 7.78 2jpsA2 VAL 88 HA -0.02 0.03 0.39 -0.75 4.13 3.77 2jpsA2 VAL 88 HB -0.02 0.17 0.16 -0.04 2.12 2.39 2jpsA2 VAL 88 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 2jpsA2 VAL 88 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 2jpsA2 SER 89 H -0.01 0.38 -0.27 -0.55 8.46 8.01 2jpsA2 SER 89 HA -0.01 0.00 0.38 -0.75 4.49 4.10 2jpsA2 SER 89 HB2 -0.01 0.18 0.15 -0.04 3.95 4.22 2jpsA2 SER 89 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.91 2jpsA2 LYS 90 H -0.01 0.35 -0.25 -0.55 8.42 7.96 2jpsA2 LYS 90 HA -0.01 0.02 0.46 -0.75 4.32 4.04 2jpsA2 LYS 90 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 2jpsA2 LYS 90 HB3 -0.02 0.09 0.07 -0.04 1.79 1.88 2jpsA2 LYS 90 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 2jpsA2 LYS 90 HG3 -0.01 -0.03 0.08 -0.04 1.46 1.46 2jpsA2 LYS 90 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 2jpsA2 LYS 90 HD3 -0.02 0.00 0.01 -0.04 1.68 1.63 2jpsA2 LYS 90 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.93 2jpsA2 LYS 90 HE3 -0.01 0.00 0.00 -0.04 2.99 2.94 2jpsA2 ILE 91 H -0.02 0.36 -0.17 -0.55 8.25 7.87 2jpsA2 ILE 91 HA -0.02 0.09 0.48 -0.75 4.18 3.97 2jpsA2 ILE 91 HB -0.02 0.04 0.16 -0.04 1.89 2.03 2jpsA2 ILE 91 HG12 -0.02 0.19 0.05 -0.04 1.49 1.67 2jpsA2 ILE 91 HG13 -0.03 -0.07 -0.09 -0.04 1.21 0.98 2jpsA2 ILE 91 HG23 -0.03 0.00 -0.11 -0.04 0.93 0.75 2jpsA2 ILE 91 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 2jpsA2 ARG 92 H -0.02 0.75 -0.01 -0.55 8.46 8.63 2jpsA2 ARG 92 HA -0.01 0.03 0.44 -0.75 4.34 4.04 2jpsA2 ARG 92 HB2 -0.01 0.08 0.10 -0.04 1.90 2.02 2jpsA2 ARG 92 HB3 -0.01 0.04 0.05 -0.04 1.80 1.84 2jpsA2 ARG 92 HG2 -0.01 -0.01 -0.01 -0.04 1.67 1.60 2jpsA2 ARG 92 HG3 -0.01 -0.02 0.07 -0.04 1.67 1.67 2jpsA2 ARG 92 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2jpsA2 ARG 92 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 2jpsA2 MET 93 H -0.01 0.52 -0.18 -0.55 8.47 8.26 2jpsA2 MET 93 HA -0.01 0.04 0.50 -0.75 4.52 4.30 2jpsA2 MET 93 HB2 -0.01 0.06 0.17 -0.04 2.15 2.33 2jpsA2 MET 93 HB3 -0.01 -0.04 0.05 -0.04 2.03 2.00 2jpsA2 MET 93 HG2 -0.01 -0.00 0.10 -0.04 2.63 2.68 2jpsA2 MET 93 HG3 -0.01 -0.04 0.01 -0.04 2.56 2.48 2jpsA2 MET 93 HE3 -0.01 -0.01 -0.01 -0.04 2.10 2.03 2jpsA2 MET 94 H -0.01 0.51 -0.13 -0.55 8.47 8.29 2jpsA2 MET 94 HA -0.01 0.03 0.51 -0.75 4.52 4.30 2jpsA2 MET 94 HB2 -0.01 0.08 0.19 -0.04 2.15 2.37 2jpsA2 MET 94 HB3 -0.01 0.05 0.13 -0.04 2.03 2.16 2jpsA2 MET 94 HG2 -0.01 0.04 -0.02 -0.04 2.63 2.60 2jpsA2 MET 94 HG3 -0.01 -0.05 0.09 -0.04 2.56 2.55 2jpsA2 MET 94 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2jpsA2 ASN 95 H -0.01 0.65 -0.12 -0.55 8.53 8.51 2jpsA2 ASN 95 HA -0.00 0.08 0.49 -0.75 4.76 4.57 2jpsA2 ASN 95 HB2 -0.01 0.04 0.18 -0.04 2.88 3.05 2jpsA2 ASN 95 HB3 -0.01 -0.09 0.04 -0.04 2.79 2.69 2jpsA2 ASN 95 HD21 -0.01 -0.09 0.00 -0.04 7.03 6.89 2jpsA2 ASN 95 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 2jpsA2 ALA 96 H -0.01 0.47 -0.28 -0.55 8.40 8.04 2jpsA2 ALA 96 HA -0.00 -0.01 0.45 -0.75 4.34 4.02 2jpsA2 ALA 96 HB3 -0.00 -0.00 0.15 -0.04 1.41 1.51 2jpsA2 GLN 97 H -0.00 0.44 -0.28 -0.55 8.47 8.08 2jpsA2 GLN 97 HA -0.00 -0.03 0.38 -0.75 4.36 3.95 2jpsA2 GLN 97 HB2 -0.00 0.19 0.20 -0.04 2.15 2.50 2jpsA2 GLN 97 HB3 -0.00 0.07 0.06 -0.04 2.02 2.11 2jpsA2 GLN 97 HG2 -0.00 -0.03 -0.00 -0.04 2.40 2.32 2jpsA2 GLN 97 HG3 -0.00 -0.00 0.04 -0.04 2.39 2.39 2jpsA2 GLN 97 HE21 -0.00 0.00 0.03 -0.04 6.97 6.96 2jpsA2 GLN 97 HE22 -0.00 -0.03 0.00 -0.04 7.69 7.61 2jpsA2 SER 98 H -0.00 0.33 -0.35 -0.55 8.46 7.88 2jpsA2 SER 98 HA 0.00 -0.02 0.35 -0.75 4.49 4.06 2jpsA2 SER 98 HB2 0.00 0.09 0.17 -0.04 3.95 4.16 2jpsA2 SER 98 HB3 0.00 0.07 0.07 -0.04 3.93 4.03 2jpsA2 LEU 99 H 0.00 0.22 -0.37 -0.55 8.37 7.66 2jpsA2 LEU 99 HA 0.00 0.09 0.73 -0.75 4.35 4.41 2jpsA2 LEU 99 HB2 0.00 -0.01 0.03 -0.04 1.64 1.62 2jpsA2 LEU 99 HB3 0.00 -0.03 0.03 -0.04 1.64 1.60 2jpsA2 LEU 99 HG 0.00 0.06 -0.04 -0.04 1.64 1.62 2jpsA2 LEU 99 HD13 0.00 -0.01 0.00 -0.04 0.93 0.88 2jpsA2 LEU 99 HD23 0.00 -0.03 -0.08 -0.04 0.89 0.73 2jpsA2 GLY 100 H -0.00 0.77 0.12 -0.55 8.43 8.78 2jpsA2 GLY 100 HA2 -0.00 -0.06 0.34 -0.51 4.01 3.78 2jpsA2 GLY 100 HA3 -0.00 0.07 0.41 -0.51 4.01 3.98 2jpsA2 GLN 101 H -0.00 0.17 -0.00 -0.55 8.47 8.09 2jpsA2 GLN 101 HA -0.00 0.19 0.86 -0.75 4.36 4.65 2jpsA2 GLN 101 HB2 -0.00 0.02 -0.11 -0.04 2.15 2.02 2jpsA2 GLN 101 HB3 -0.00 -0.01 0.12 -0.04 2.02 2.09 2jpsA2 GLN 101 HG2 -0.00 -0.01 -0.12 -0.04 2.40 2.23 2jpsA2 GLN 101 HG3 0.00 0.04 -0.01 -0.04 2.39 2.38 2jpsA2 GLN 101 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 2jpsA2 GLN 101 HE22 -0.00 -0.02 -0.02 -0.04 7.69 7.60 2jpsA2 SER 102 H -0.00 0.21 0.03 -0.55 8.46 8.15 2jpsA2 SER 102 HA -0.00 -0.00 0.29 -0.75 4.49 4.02 2jpsA2 SER 102 HB2 -0.00 0.06 -0.54 -0.04 3.95 3.43 2jpsA2 SER 102 HB3 -0.00 -0.01 0.25 -0.04 3.93 4.13 2jpsA2 ASP 103 H -0.00 0.13 -0.32 -0.55 8.40 7.66 2jpsA2 ASP 103 HA -0.00 0.21 0.80 -0.75 4.63 4.88 2jpsA2 ASP 103 HB2 -0.00 0.00 -0.03 -0.04 2.71 2.64 2jpsA2 ASP 103 HB3 -0.00 0.03 0.07 -0.04 2.70 2.76 2jpsA2 ILE 104 H -0.00 0.17 -0.22 -0.55 8.25 7.65 2jpsA2 ILE 104 HA -0.00 -0.03 0.30 -0.75 4.18 3.69 2jpsA2 ILE 104 HB -0.00 0.24 -0.06 -0.04 1.89 2.03 2jpsA2 ILE 104 HG12 -0.00 -0.00 -0.00 -0.04 1.49 1.44 2jpsA2 ILE 104 HG13 -0.00 -0.06 -0.17 -0.04 1.21 0.94 2jpsA2 ILE 104 HG23 -0.00 -0.01 0.01 -0.04 0.93 0.89 2jpsA2 ILE 104 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.78 2jpsA2 ALA 105 H -0.00 0.10 -0.10 -0.55 8.40 7.85 2jpsA2 ALA 105 HA -0.00 0.27 0.58 -0.75 4.34 4.43 2jpsA2 ALA 105 HB3 -0.00 0.01 -0.12 -0.04 1.41 1.25