============================================================================= 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 -7.588 -1.558 -13.230 -99.200 -91.000 PHE 24 1.000 4.394 3.305 6.578 -99.200 -91.000 TYR 30 0.840 -1.498 12.899 2.971 -99.200 -91.000 TYR 34 0.840 6.008 8.203 -4.033 -99.200 -91.000 PHE 56 1.000 7.619 7.270 3.996 -99.200 -91.000 PHE 72 1.000 5.075 -4.348 -8.762 -99.200 -91.000 PHE 73 1.000 1.875 -11.178 -5.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpsA41 MET 1 HA -0.01 -0.07 0.20 -0.75 4.52 3.89 2jpsA41 MET 1 HB2 -0.03 0.01 0.02 -0.04 2.15 2.11 2jpsA41 MET 1 HB3 -0.03 -0.00 -0.07 -0.04 2.03 1.88 2jpsA41 MET 1 HG2 -0.01 -0.02 0.06 -0.04 2.63 2.62 2jpsA41 MET 1 HG3 -0.02 0.01 0.04 -0.04 2.56 2.55 2jpsA41 MET 1 HE3 -0.02 0.00 0.01 -0.04 2.10 2.06 2jpsA41 SER 2 H -0.00 0.13 0.13 -0.55 8.46 8.17 2jpsA41 SER 2 HA 0.00 0.22 0.93 -0.75 4.49 4.89 2jpsA41 SER 2 HB2 0.02 -0.12 0.07 -0.04 3.95 3.88 2jpsA41 SER 2 HB3 0.01 0.10 -0.01 -0.04 3.93 3.98 2jpsA41 GLN 3 H 0.01 0.25 0.08 -0.55 8.47 8.27 2jpsA41 GLN 3 HA 0.07 0.22 0.87 -0.75 4.36 4.77 2jpsA41 GLN 3 HB2 -0.02 0.10 0.09 -0.04 2.15 2.28 2jpsA41 GLN 3 HB3 -0.02 -0.07 0.19 -0.04 2.02 2.07 2jpsA41 GLN 3 HG2 -0.06 -0.01 -0.68 -0.04 2.40 1.62 2jpsA41 GLN 3 HG3 -0.12 0.11 -0.09 -0.04 2.39 2.24 2jpsA41 GLN 3 HE21 -0.02 0.21 0.07 -0.04 6.97 7.18 2jpsA41 GLN 3 HE22 -0.15 0.00 0.03 -0.04 7.69 7.52 2jpsA41 GLU 4 H 0.05 0.22 -0.09 -0.55 8.60 8.23 2jpsA41 GLU 4 HA 0.05 0.10 0.44 -0.75 4.29 4.13 2jpsA41 GLU 4 HB2 0.03 0.05 0.12 -0.04 2.09 2.25 2jpsA41 GLU 4 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 2jpsA41 GLU 4 HG2 0.02 0.06 -0.01 -0.04 2.34 2.37 2jpsA41 GLU 4 HG3 0.03 -0.06 -0.00 -0.04 2.34 2.26 2jpsA41 GLN 5 H 0.07 0.15 -0.15 -0.55 8.47 8.01 2jpsA41 GLN 5 HA -0.00 0.06 0.36 -0.75 4.36 4.02 2jpsA41 GLN 5 HB2 -0.05 0.07 0.04 -0.04 2.15 2.17 2jpsA41 GLN 5 HB3 0.02 0.03 0.09 -0.04 2.02 2.12 2jpsA41 GLN 5 HG2 0.22 -0.19 -0.01 -0.04 2.40 2.37 2jpsA41 GLN 5 HG3 0.05 0.09 -0.14 -0.04 2.39 2.36 2jpsA41 GLN 5 HE21 0.18 0.02 0.06 -0.04 6.97 7.20 2jpsA41 GLN 5 HE22 0.11 0.05 0.03 -0.04 7.69 7.84 2jpsA41 TYR 6 H 0.28 0.13 -0.45 -0.55 8.29 7.69 2jpsA41 TYR 6 HA -0.01 0.08 0.47 -0.75 4.56 4.35 2jpsA41 TYR 6 HB2 -0.01 0.12 0.14 -0.04 3.06 3.26 2jpsA41 TYR 6 HB3 -0.02 0.02 -0.01 -0.04 2.98 2.93 2jpsA41 TYR 6 HD2 -0.01 -0.07 0.01 -0.04 7.15 7.03 2jpsA41 TYR 6 HE2 -0.01 0.03 -0.08 -0.04 6.85 6.76 2jpsA41 THR 7 H 0.12 0.43 -0.07 -0.55 8.28 8.20 2jpsA41 THR 7 HA 0.05 0.02 0.40 -0.75 4.39 4.11 2jpsA41 THR 7 HB 0.05 0.04 0.22 -0.04 4.32 4.59 2jpsA41 THR 7 HG23 0.04 -0.02 -0.08 -0.04 1.22 1.12 2jpsA41 GLU 8 H 0.03 0.80 -0.09 -0.55 8.60 8.79 2jpsA41 GLU 8 HA 0.00 0.03 0.41 -0.75 4.29 3.97 2jpsA41 GLU 8 HB2 0.00 0.06 0.07 -0.04 2.09 2.19 2jpsA41 GLU 8 HB3 -0.02 0.06 0.06 -0.04 1.99 2.05 2jpsA41 GLU 8 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.24 2jpsA41 GLU 8 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2jpsA41 ASN 9 H -0.03 0.44 -0.21 -0.55 8.53 8.19 2jpsA41 ASN 9 HA -0.03 -0.03 0.52 -0.75 4.76 4.46 2jpsA41 ASN 9 HB2 -0.10 0.12 0.20 -0.04 2.88 3.05 2jpsA41 ASN 9 HB3 -0.07 -0.05 0.02 -0.04 2.79 2.65 2jpsA41 ASN 9 HD21 -0.08 -0.09 0.07 -0.04 7.03 6.89 2jpsA41 ASN 9 HD22 -0.08 0.58 0.28 -0.04 7.74 8.48 2jpsA41 LEU 10 H 0.01 0.84 -0.03 -0.55 8.37 8.64 2jpsA41 LEU 10 HA 0.02 -0.01 0.42 -0.75 4.35 4.03 2jpsA41 LEU 10 HB2 0.07 0.06 0.08 -0.04 1.64 1.80 2jpsA41 LEU 10 HB3 0.04 0.01 0.14 -0.04 1.64 1.79 2jpsA41 LEU 10 HG 0.03 -0.07 -0.13 -0.04 1.64 1.42 2jpsA41 LEU 10 HD13 0.05 -0.02 0.04 -0.04 0.93 0.96 2jpsA41 LEU 10 HD23 0.02 0.00 -0.05 -0.04 0.89 0.83 2jpsA41 LYS 11 H 0.01 0.74 -0.24 -0.55 8.42 8.39 2jpsA41 LYS 11 HA 0.01 -0.01 0.30 -0.75 4.32 3.86 2jpsA41 LYS 11 HB2 0.01 0.15 0.12 -0.04 1.87 2.11 2jpsA41 LYS 11 HB3 -0.00 0.11 0.10 -0.04 1.79 1.95 2jpsA41 LYS 11 HG2 -0.00 -0.10 -0.05 -0.04 1.46 1.27 2jpsA41 LYS 11 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.37 2jpsA41 LYS 11 HD2 -0.02 0.07 -0.15 -0.04 1.69 1.55 2jpsA41 LYS 11 HD3 -0.03 -0.07 -0.32 -0.04 1.68 1.22 2jpsA41 LYS 11 HE2 -0.06 -0.06 -0.01 -0.04 2.99 2.82 2jpsA41 LYS 11 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2jpsA41 VAL 12 H -0.01 0.36 -0.49 -0.55 8.24 7.55 2jpsA41 VAL 12 HA -0.02 0.03 0.47 -0.75 4.13 3.85 2jpsA41 VAL 12 HB -0.02 0.13 0.15 -0.04 2.12 2.34 2jpsA41 VAL 12 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 2jpsA41 VAL 12 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.89 2jpsA41 ILE 13 H -0.00 0.42 -0.06 -0.55 8.25 8.05 2jpsA41 ILE 13 HA -0.01 0.03 0.46 -0.75 4.18 3.91 2jpsA41 ILE 13 HB 0.02 0.07 0.13 -0.04 1.89 2.07 2jpsA41 ILE 13 HG12 0.01 -0.01 0.01 -0.04 1.49 1.46 2jpsA41 ILE 13 HG13 -0.00 -0.10 0.04 -0.04 1.21 1.11 2jpsA41 ILE 13 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.87 2jpsA41 ILE 13 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.71 2jpsA41 VAL 14 H -0.00 0.63 -0.19 -0.55 8.24 8.13 2jpsA41 VAL 14 HA -0.01 0.10 0.55 -0.75 4.13 4.02 2jpsA41 VAL 14 HB -0.00 0.05 0.11 -0.04 2.12 2.23 2jpsA41 VAL 14 HG13 -0.01 -0.02 -0.03 -0.04 0.97 0.87 2jpsA41 VAL 14 HG23 0.03 0.05 -0.05 -0.04 0.95 0.94 2jpsA41 ALA 15 H -0.03 0.56 -0.12 -0.55 8.40 8.26 2jpsA41 ALA 15 HA -0.10 -0.01 0.44 -0.75 4.34 3.92 2jpsA41 ALA 15 HB3 -0.05 0.00 0.12 -0.04 1.41 1.44 2jpsA41 GLU 16 H -0.04 0.47 -0.35 -0.55 8.60 8.13 2jpsA41 GLU 16 HA -0.05 -0.00 0.29 -0.75 4.29 3.77 2jpsA41 GLU 16 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 2jpsA41 GLU 16 HB3 -0.03 0.09 0.08 -0.04 1.99 2.09 2jpsA41 GLU 16 HG2 -0.01 -0.08 0.15 -0.04 2.34 2.36 2jpsA41 GLU 16 HG3 -0.03 0.02 -0.07 -0.04 2.34 2.22 2jpsA41 LYS 17 H -0.07 0.30 -0.62 -0.55 8.42 7.47 2jpsA41 LYS 17 HA -0.06 0.10 0.57 -0.75 4.32 4.17 2jpsA41 LYS 17 HB2 -0.05 0.12 0.17 -0.04 1.87 2.07 2jpsA41 LYS 17 HB3 -0.10 -0.02 0.09 -0.04 1.79 1.73 2jpsA41 LYS 17 HG2 -0.02 0.00 -0.02 -0.04 1.46 1.38 2jpsA41 LYS 17 HG3 -0.01 0.03 -0.10 -0.04 1.46 1.33 2jpsA41 LYS 17 HD2 -0.02 -0.01 -0.12 -0.04 1.69 1.50 2jpsA41 LYS 17 HD3 -0.06 -0.03 -0.04 -0.04 1.68 1.52 2jpsA41 LYS 17 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2jpsA41 LYS 17 HE3 -0.00 -0.03 -0.04 -0.04 2.99 2.88 2jpsA41 LEU 18 H -0.21 0.38 0.09 -0.55 8.37 8.08 2jpsA41 LEU 18 HA -0.85 0.01 0.37 -0.75 4.35 3.13 2jpsA41 LEU 18 HB2 -0.32 0.02 0.21 -0.04 1.64 1.50 2jpsA41 LEU 18 HB3 -0.66 -0.00 0.03 -0.04 1.64 0.96 2jpsA41 LEU 18 HG -1.31 0.04 0.04 -0.04 1.64 0.36 2jpsA41 LEU 18 HD13 -0.37 -0.00 0.00 -0.04 0.93 0.52 2jpsA41 LEU 18 HD23 -0.13 -0.01 -0.16 -0.04 0.89 0.55 2jpsA41 ALA 19 H -0.17 0.62 -0.22 -0.55 8.40 8.08 2jpsA41 ALA 19 HA -0.07 0.02 0.38 -0.75 4.34 3.91 2jpsA41 ALA 19 HB3 -0.06 0.00 -0.02 -0.04 1.41 1.29 2jpsA41 GLY 20 H -0.09 0.14 -0.53 -0.55 8.43 7.40 2jpsA41 GLY 20 HA2 -0.02 0.04 0.56 -0.51 4.01 4.08 2jpsA41 GLY 20 HA3 -0.03 -0.02 0.31 -0.51 4.01 3.76 2jpsA41 ILE 21 H -0.08 0.72 -0.00 -0.55 8.25 8.33 2jpsA41 ILE 21 HA 0.02 -0.05 0.37 -0.75 4.18 3.77 2jpsA41 ILE 21 HB -0.01 0.18 0.12 -0.04 1.89 2.14 2jpsA41 ILE 21 HG12 0.03 -0.10 -0.01 -0.04 1.49 1.37 2jpsA41 ILE 21 HG13 -0.05 0.13 0.03 -0.04 1.21 1.28 2jpsA41 ILE 21 HG23 0.21 -0.06 -0.17 -0.04 0.93 0.87 2jpsA41 ILE 21 HD13 -0.18 -0.05 -0.29 -0.04 0.88 0.33 2jpsA41 PRO 22 HA 0.03 0.20 0.45 -0.51 4.44 4.60 2jpsA41 PRO 22 HB2 0.02 -0.01 0.03 -0.04 2.28 2.28 2jpsA41 PRO 22 HB3 0.02 0.07 0.14 -0.04 2.02 2.20 2jpsA41 PRO 22 HG2 0.03 -0.04 0.06 -0.04 2.03 2.03 2jpsA41 PRO 22 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2jpsA41 PRO 22 HD2 0.04 -0.03 0.22 -0.04 3.68 3.87 2jpsA41 PRO 22 HD3 0.02 0.23 0.22 -0.04 3.65 4.07 2jpsA41 ASN 23 H 0.08 0.06 -0.31 -0.55 8.53 7.81 2jpsA41 ASN 23 HA 0.02 0.20 0.68 -0.75 4.76 4.90 2jpsA41 ASN 23 HB2 0.03 -0.04 0.02 -0.04 2.88 2.85 2jpsA41 ASN 23 HB3 0.04 -0.04 0.07 -0.04 2.79 2.82 2jpsA41 ASN 23 HD21 0.01 0.01 -0.02 -0.04 7.03 6.99 2jpsA41 ASN 23 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 2jpsA41 PHE 24 H 0.14 0.39 -0.61 -0.55 8.34 7.71 2jpsA41 PHE 24 HA -0.08 0.10 0.86 -0.75 4.62 4.74 2jpsA41 PHE 24 HB2 -0.05 -0.07 -0.04 -0.04 3.15 2.95 2jpsA41 PHE 24 HB3 -0.06 0.12 0.11 -0.04 3.06 3.19 2jpsA41 PHE 24 HD2 -0.10 -0.02 -0.20 -0.04 7.28 6.91 2jpsA41 PHE 24 HE2 -0.24 0.08 0.03 -0.04 7.38 7.22 2jpsA41 PHE 24 HZ -0.47 -0.07 0.02 -0.04 7.32 6.76 2jpsA41 ASN 25 H -0.14 0.16 0.03 -0.55 8.53 8.03 2jpsA41 ASN 25 HA 0.04 0.15 0.84 -0.75 4.76 5.04 2jpsA41 ASN 25 HB2 -0.04 -0.01 0.07 -0.04 2.88 2.86 2jpsA41 ASN 25 HB3 -0.00 -0.04 -0.04 -0.04 2.79 2.68 2jpsA41 ASN 25 HD21 0.02 -0.06 0.00 -0.04 7.03 6.95 2jpsA41 ASN 25 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2jpsA41 GLU 26 H 0.06 0.13 0.07 -0.55 8.60 8.31 2jpsA41 GLU 26 HA 0.07 -0.05 0.33 -0.75 4.29 3.88 2jpsA41 GLU 26 HB2 0.03 -0.02 -0.40 -0.04 2.09 1.66 2jpsA41 GLU 26 HB3 0.05 0.13 0.02 -0.04 1.99 2.14 2jpsA41 GLU 26 HG2 0.08 -0.20 0.15 -0.04 2.34 2.33 2jpsA41 GLU 26 HG3 0.05 0.04 0.04 -0.04 2.34 2.43 2jpsA41 ASP 27 H 0.14 0.08 0.12 -0.55 8.40 8.19 2jpsA41 ASP 27 HA 0.30 -0.10 0.34 -0.75 4.63 4.41 2jpsA41 ASP 27 HB2 0.06 0.38 -0.18 -0.04 2.71 2.93 2jpsA41 ASP 27 HB3 0.23 -0.06 0.14 -0.04 2.70 2.98 2jpsA41 ILE 28 H 0.11 -0.03 -0.10 -0.55 8.25 7.69 2jpsA41 ILE 28 HA 0.05 0.31 0.79 -0.75 4.18 4.57 2jpsA41 ILE 28 HB 0.08 0.13 -0.29 -0.04 1.89 1.77 2jpsA41 ILE 28 HG12 -0.23 0.11 -0.36 -0.04 1.49 0.97 2jpsA41 ILE 28 HG13 -0.07 0.12 -0.27 -0.04 1.21 0.95 2jpsA41 ILE 28 HG23 -0.02 -0.00 -0.07 -0.04 0.93 0.80 2jpsA41 ILE 28 HD13 -0.14 -0.02 -0.15 -0.04 0.88 0.53 2jpsA41 LYS 29 H -0.06 0.06 0.10 -0.55 8.42 7.96 2jpsA41 LYS 29 HA -0.10 0.15 0.49 -0.75 4.32 4.11 2jpsA41 LYS 29 HB2 -0.44 -0.05 0.13 -0.04 1.87 1.47 2jpsA41 LYS 29 HB3 -0.27 0.06 0.02 -0.04 1.79 1.56 2jpsA41 LYS 29 HG2 -0.10 -0.06 0.02 -0.04 1.46 1.29 2jpsA41 LYS 29 HG3 -0.13 0.07 0.02 -0.04 1.46 1.38 2jpsA41 LYS 29 HD2 -0.10 0.00 0.01 -0.04 1.69 1.56 2jpsA41 LYS 29 HD3 -0.08 0.02 -0.04 -0.04 1.68 1.53 2jpsA41 LYS 29 HE2 -0.06 0.03 -0.03 -0.04 2.99 2.89 2jpsA41 LYS 29 HE3 -0.07 0.01 -0.02 -0.04 2.99 2.88 2jpsA41 TYR 30 H -0.12 0.03 -0.14 -0.55 8.29 7.51 2jpsA41 TYR 30 HA 0.08 0.10 0.39 -0.75 4.56 4.37 2jpsA41 TYR 30 HB2 0.12 -0.00 -0.02 -0.04 3.06 3.12 2jpsA41 TYR 30 HB3 0.10 0.09 -0.01 -0.04 2.98 3.11 2jpsA41 TYR 30 HD2 0.06 -0.03 0.02 -0.04 7.15 7.16 2jpsA41 TYR 30 HE2 0.03 0.03 0.00 -0.04 6.85 6.88 2jpsA41 VAL 31 H 0.21 0.07 -0.62 -0.55 8.24 7.35 2jpsA41 VAL 31 HA 0.41 0.08 0.38 -0.75 4.13 4.24 2jpsA41 VAL 31 HB 0.09 0.09 0.07 -0.04 2.12 2.33 2jpsA41 VAL 31 HG13 0.23 -0.01 -0.04 -0.04 0.97 1.11 2jpsA41 VAL 31 HG23 0.28 -0.02 0.01 -0.04 0.95 1.18 2jpsA41 ALA 32 H 0.04 0.37 -0.28 -0.55 8.40 7.97 2jpsA41 ALA 32 HA 0.01 0.05 0.35 -0.75 4.34 3.99 2jpsA41 ALA 32 HB3 -0.04 0.04 0.06 -0.04 1.41 1.43 2jpsA41 GLU 33 H 0.07 0.47 -0.20 -0.55 8.60 8.39 2jpsA41 GLU 33 HA 0.06 0.01 0.38 -0.75 4.29 3.98 2jpsA41 GLU 33 HB2 0.12 0.08 0.17 -0.04 2.09 2.42 2jpsA41 GLU 33 HB3 0.11 -0.01 -0.03 -0.04 1.99 2.03 2jpsA41 GLU 33 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 2jpsA41 GLU 33 HG3 0.00 0.05 0.05 -0.04 2.34 2.40 2jpsA41 TYR 34 H 0.27 0.52 -0.25 -0.55 8.29 8.28 2jpsA41 TYR 34 HA 0.07 0.01 0.38 -0.75 4.56 4.27 2jpsA41 TYR 34 HB2 0.12 0.01 0.09 -0.04 3.06 3.24 2jpsA41 TYR 34 HB3 0.15 0.10 0.14 -0.04 2.98 3.33 2jpsA41 TYR 34 HD2 0.11 -0.02 -0.00 -0.04 7.15 7.20 2jpsA41 TYR 34 HE2 0.03 0.05 -0.12 -0.04 6.85 6.77 2jpsA41 ILE 35 H 0.09 0.56 -0.25 -0.55 8.25 8.10 2jpsA41 ILE 35 HA -0.20 0.01 0.36 -0.75 4.18 3.60 2jpsA41 ILE 35 HB 0.02 0.10 0.20 -0.04 1.89 2.17 2jpsA41 ILE 35 HG12 -0.03 -0.06 -0.00 -0.04 1.49 1.36 2jpsA41 ILE 35 HG13 0.05 0.16 0.08 -0.04 1.21 1.45 2jpsA41 ILE 35 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 2jpsA41 ILE 35 HD13 0.03 -0.04 -0.10 -0.04 0.88 0.73 2jpsA41 VAL 36 H 0.03 0.71 -0.14 -0.55 8.24 8.29 2jpsA41 VAL 36 HA 0.01 -0.02 0.34 -0.75 4.13 3.71 2jpsA41 VAL 36 HB 0.04 0.12 0.15 -0.04 2.12 2.39 2jpsA41 VAL 36 HG13 0.03 0.00 -0.03 -0.04 0.97 0.93 2jpsA41 VAL 36 HG23 0.02 0.03 -0.17 -0.04 0.95 0.80 2jpsA41 LEU 37 H 0.07 0.65 -0.25 -0.55 8.37 8.29 2jpsA41 LEU 37 HA 0.05 -0.05 0.33 -0.75 4.35 3.93 2jpsA41 LEU 37 HB2 0.16 0.15 0.15 -0.04 1.64 2.05 2jpsA41 LEU 37 HB3 0.22 0.08 0.07 -0.04 1.64 1.96 2jpsA41 LEU 37 HG 0.08 -0.02 0.01 -0.04 1.64 1.67 2jpsA41 LEU 37 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 2jpsA41 LEU 37 HD23 0.14 -0.00 -0.05 -0.04 0.89 0.93 2jpsA41 LEU 38 H -0.05 0.69 -0.19 -0.55 8.37 8.27 2jpsA41 LEU 38 HA -0.00 0.02 0.28 -0.75 4.35 3.90 2jpsA41 LEU 38 HB2 -0.14 0.15 0.20 -0.04 1.64 1.81 2jpsA41 LEU 38 HB3 -0.07 -0.06 -0.02 -0.04 1.64 1.45 2jpsA41 LEU 38 HG -0.47 0.11 0.02 -0.04 1.64 1.26 2jpsA41 LEU 38 HD13 -0.66 -0.03 -0.00 -0.04 0.93 0.20 2jpsA41 LEU 38 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 2jpsA41 ILE 39 H -0.02 0.63 -0.18 -0.55 8.25 8.13 2jpsA41 ILE 39 HA -0.11 -0.07 0.20 -0.75 4.18 3.45 2jpsA41 ILE 39 HB -0.02 0.12 0.17 -0.04 1.89 2.11 2jpsA41 ILE 39 HG12 0.03 0.17 0.01 -0.04 1.49 1.66 2jpsA41 ILE 39 HG13 0.04 -0.07 -0.11 -0.04 1.21 1.02 2jpsA41 ILE 39 HG23 -0.12 -0.03 -0.11 -0.04 0.93 0.63 2jpsA41 ILE 39 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.75 2jpsA41 VAL 40 H -0.02 0.87 -0.13 -0.55 8.24 8.41 2jpsA41 VAL 40 HA -0.05 -0.03 0.40 -0.75 4.13 3.69 2jpsA41 VAL 40 HB 0.01 0.10 0.07 -0.04 2.12 2.27 2jpsA41 VAL 40 HG13 -0.01 -0.04 0.00 -0.04 0.97 0.89 2jpsA41 VAL 40 HG23 0.01 -0.06 -0.06 -0.04 0.95 0.79 2jpsA41 ASN 41 H -0.02 0.38 -0.58 -0.55 8.53 7.77 2jpsA41 ASN 41 HA -0.02 0.13 0.83 -0.75 4.76 4.95 2jpsA41 ASN 41 HB2 0.02 0.08 0.03 -0.04 2.88 2.97 2jpsA41 ASN 41 HB3 0.01 -0.08 0.15 -0.04 2.79 2.84 2jpsA41 ASN 41 HD21 0.04 0.29 -0.01 -0.04 7.03 7.31 2jpsA41 ASN 41 HD22 0.03 -0.12 -0.09 -0.04 7.74 7.52 2jpsA41 GLY 42 H -0.05 0.25 -0.22 -0.55 8.43 7.87 2jpsA41 GLY 42 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.72 2jpsA41 GLY 42 HA3 -0.00 0.04 0.56 -0.51 4.01 4.10 2jpsA41 GLY 43 H -0.10 0.18 0.08 -0.55 8.43 8.04 2jpsA41 GLY 43 HA2 -0.24 0.05 0.41 -0.51 4.01 3.73 2jpsA41 GLY 43 HA3 -0.40 0.04 0.42 -0.51 4.01 3.56 2jpsA41 THR 44 H 0.15 0.74 0.14 -0.55 8.28 8.76 2jpsA41 THR 44 HA 0.23 0.19 0.89 -0.75 4.39 4.94 2jpsA41 THR 44 HB 0.06 -0.24 0.09 -0.04 4.32 4.20 2jpsA41 THR 44 HG23 0.04 0.05 -0.15 -0.04 1.22 1.12 2jpsA41 VAL 45 H 0.07 0.28 0.04 -0.55 8.24 8.08 2jpsA41 VAL 45 HA -0.25 0.07 0.32 -0.75 4.13 3.52 2jpsA41 VAL 45 HB -0.25 -0.01 0.09 -0.04 2.12 1.90 2jpsA41 VAL 45 HG13 -0.25 0.01 -0.04 -0.04 0.97 0.65 2jpsA41 VAL 45 HG23 -1.39 0.04 -0.01 -0.04 0.95 -0.46 2jpsA41 GLU 46 H -0.02 0.08 -0.31 -0.55 8.60 7.80 2jpsA41 GLU 46 HA -0.03 0.10 0.47 -0.75 4.29 4.08 2jpsA41 GLU 46 HB2 -0.00 -0.05 0.10 -0.04 2.09 2.10 2jpsA41 GLU 46 HB3 -0.00 0.08 -0.02 -0.04 1.99 2.01 2jpsA41 GLU 46 HG2 -0.02 0.04 0.01 -0.04 2.34 2.33 2jpsA41 GLU 46 HG3 -0.03 -0.05 -0.00 -0.04 2.34 2.21 2jpsA41 SER 47 H 0.02 0.06 -0.07 -0.55 8.46 7.93 2jpsA41 SER 47 HA 0.02 0.07 0.43 -0.75 4.49 4.25 2jpsA41 SER 47 HB2 0.02 0.04 0.08 -0.04 3.95 4.06 2jpsA41 SER 47 HB3 0.02 -0.07 0.13 -0.04 3.93 3.97 2jpsA41 VAL 48 H 0.04 0.77 -0.14 -0.55 8.24 8.36 2jpsA41 VAL 48 HA -0.02 0.08 0.45 -0.75 4.13 3.88 2jpsA41 VAL 48 HB 0.05 -0.05 0.02 -0.04 2.12 2.09 2jpsA41 VAL 48 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.86 2jpsA41 VAL 48 HG23 0.13 -0.05 -0.05 -0.04 0.95 0.94 2jpsA41 VAL 49 H -0.02 0.57 -0.14 -0.55 8.24 8.10 2jpsA41 VAL 49 HA 0.01 0.00 0.42 -0.75 4.13 3.81 2jpsA41 VAL 49 HB -0.02 0.12 0.22 -0.04 2.12 2.40 2jpsA41 VAL 49 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 2jpsA41 VAL 49 HG23 -0.05 -0.05 0.06 -0.04 0.95 0.86 2jpsA41 ASP 50 H 0.01 0.51 -0.22 -0.55 8.40 8.15 2jpsA41 ASP 50 HA 0.02 -0.01 0.35 -0.75 4.63 4.24 2jpsA41 ASP 50 HB2 0.02 0.13 0.16 -0.04 2.71 2.98 2jpsA41 ASP 50 HB3 0.02 -0.02 -0.00 -0.04 2.70 2.66 2jpsA41 GLU 51 H 0.02 0.35 -0.47 -0.55 8.60 7.96 2jpsA41 GLU 51 HA 0.09 0.05 0.45 -0.75 4.29 4.12 2jpsA41 GLU 51 HB2 -0.02 0.18 0.18 -0.04 2.09 2.39 2jpsA41 GLU 51 HB3 0.19 -0.05 -0.03 -0.04 1.99 2.07 2jpsA41 GLU 51 HG2 0.20 -0.02 0.01 -0.04 2.34 2.49 2jpsA41 GLU 51 HG3 0.16 -0.03 0.03 -0.04 2.34 2.45 2jpsA41 LEU 52 H 0.05 0.36 -0.10 -0.55 8.37 8.13 2jpsA41 LEU 52 HA 0.22 0.04 0.51 -0.75 4.35 4.37 2jpsA41 LEU 52 HB2 0.12 0.06 0.18 -0.04 1.64 1.95 2jpsA41 LEU 52 HB3 0.30 -0.01 0.04 -0.04 1.64 1.93 2jpsA41 LEU 52 HG 0.14 -0.02 0.02 -0.04 1.64 1.74 2jpsA41 LEU 52 HD13 0.43 -0.00 -0.00 -0.04 0.93 1.32 2jpsA41 LEU 52 HD23 -0.08 0.00 -0.01 -0.04 0.89 0.76 2jpsA41 ALA 53 H 0.07 0.69 -0.08 -0.55 8.40 8.54 2jpsA41 ALA 53 HA 0.08 0.19 0.23 -0.75 4.34 4.09 2jpsA41 ALA 53 HB3 0.04 -0.01 0.02 -0.04 1.41 1.41 2jpsA41 SER 54 H 0.02 0.44 -0.35 -0.55 8.46 8.02 2jpsA41 SER 54 HA -0.02 -0.02 0.33 -0.75 4.49 4.03 2jpsA41 SER 54 HB2 -0.02 -0.09 0.07 -0.04 3.95 3.87 2jpsA41 SER 54 HB3 0.01 0.24 0.19 -0.04 3.93 4.32 2jpsA41 LEU 55 H -0.14 0.23 -0.43 -0.55 8.37 7.49 2jpsA41 LEU 55 HA -0.24 0.10 0.72 -0.75 4.35 4.17 2jpsA41 LEU 55 HB2 -0.84 0.03 0.14 -0.04 1.64 0.93 2jpsA41 LEU 55 HB3 -0.81 -0.07 0.04 -0.04 1.64 0.76 2jpsA41 LEU 55 HG -0.16 -0.05 -0.16 -0.04 1.64 1.24 2jpsA41 LEU 55 HD13 -0.10 0.04 0.01 -0.04 0.93 0.84 2jpsA41 LEU 55 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.62 2jpsA41 PHE 56 H -0.20 0.80 0.08 -0.55 8.34 8.46 2jpsA41 PHE 56 HA -0.05 0.11 0.87 -0.75 4.62 4.80 2jpsA41 PHE 56 HB2 0.03 0.06 0.23 -0.04 3.15 3.43 2jpsA41 PHE 56 HB3 -0.12 -0.08 0.16 -0.04 3.06 2.98 2jpsA41 PHE 56 HD2 0.04 0.01 0.03 -0.04 7.28 7.31 2jpsA41 PHE 56 HE2 0.12 -0.03 -0.01 -0.04 7.38 7.42 2jpsA41 PHE 56 HZ 0.13 -0.08 -0.03 -0.04 7.32 7.30 2jpsA41 ASP 57 H 0.03 0.27 -0.20 -0.55 8.40 7.95 2jpsA41 ASP 57 HA 0.05 0.11 0.73 -0.75 4.63 4.76 2jpsA41 ASP 57 HB2 0.00 0.28 0.02 -0.04 2.71 2.97 2jpsA41 ASP 57 HB3 0.01 -0.07 0.08 -0.04 2.70 2.68 2jpsA41 SER 58 H 0.05 0.04 -0.38 -0.55 8.46 7.63 2jpsA41 SER 58 HA 0.01 0.16 0.73 -0.75 4.49 4.63 2jpsA41 SER 58 HB2 -0.00 0.00 0.05 -0.04 3.95 3.95 2jpsA41 SER 58 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 2jpsA41 VAL 59 H 0.01 0.03 -0.01 -0.55 8.24 7.72 2jpsA41 VAL 59 HA 0.01 0.09 0.57 -0.75 4.13 4.05 2jpsA41 VAL 59 HB -0.02 0.12 0.09 -0.04 2.12 2.27 2jpsA41 VAL 59 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 2jpsA41 VAL 59 HG23 0.05 -0.01 0.03 -0.04 0.95 0.98 2jpsA41 SER 60 H 0.02 0.10 0.14 -0.55 8.46 8.17 2jpsA41 SER 60 HA 0.02 0.11 0.36 -0.75 4.49 4.23 2jpsA41 SER 60 HB2 0.02 -0.14 0.04 -0.04 3.95 3.83 2jpsA41 SER 60 HB3 0.02 0.12 0.14 -0.04 3.93 4.17 2jpsA41 ARG 61 H 0.02 0.20 0.17 -0.55 8.46 8.30 2jpsA41 ARG 61 HA 0.04 0.14 0.38 -0.75 4.34 4.14 2jpsA41 ARG 61 HB2 0.01 -0.03 0.14 -0.04 1.90 1.98 2jpsA41 ARG 61 HB3 0.01 -0.01 0.01 -0.04 1.80 1.78 2jpsA41 ARG 61 HG2 0.02 0.09 0.09 -0.04 1.67 1.84 2jpsA41 ARG 61 HG3 0.01 0.03 0.05 -0.04 1.67 1.72 2jpsA41 ARG 61 HD2 0.02 -0.07 0.01 -0.04 3.22 3.14 2jpsA41 ARG 61 HD3 0.03 0.07 0.03 -0.04 3.22 3.30 2jpsA41 ASP 62 H 0.02 0.09 -0.33 -0.55 8.40 7.63 2jpsA41 ASP 62 HA 0.01 0.04 0.34 -0.75 4.63 4.27 2jpsA41 ASP 62 HB2 0.02 -0.03 0.04 -0.04 2.71 2.69 2jpsA41 ASP 62 HB3 0.01 0.07 -0.06 -0.04 2.70 2.67 2jpsA41 THR 63 H 0.04 0.30 -0.32 -0.55 8.28 7.74 2jpsA41 THR 63 HA 0.04 0.05 0.40 -0.75 4.39 4.12 2jpsA41 THR 63 HB 0.07 0.16 0.03 -0.04 4.32 4.54 2jpsA41 THR 63 HG23 0.11 0.00 -0.10 -0.04 1.22 1.19 2jpsA41 LEU 64 H 0.07 0.31 -0.20 -0.55 8.37 8.00 2jpsA41 LEU 64 HA 0.12 0.06 0.43 -0.75 4.35 4.20 2jpsA41 LEU 64 HB2 0.07 0.05 0.15 -0.04 1.64 1.87 2jpsA41 LEU 64 HB3 0.11 -0.04 0.03 -0.04 1.64 1.70 2jpsA41 LEU 64 HG 0.15 -0.10 -0.05 -0.04 1.64 1.60 2jpsA41 LEU 64 HD13 0.08 0.05 -0.11 -0.04 0.93 0.91 2jpsA41 LEU 64 HD23 0.22 -0.00 -0.08 -0.04 0.89 0.99 2jpsA41 ALA 65 H 0.02 0.75 -0.03 -0.55 8.40 8.60 2jpsA41 ALA 65 HA -0.03 -0.02 0.41 -0.75 4.34 3.95 2jpsA41 ALA 65 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 2jpsA41 ASN 66 H 0.01 0.57 -0.33 -0.55 8.53 8.24 2jpsA41 ASN 66 HA 0.01 -0.04 0.38 -0.75 4.76 4.36 2jpsA41 ASN 66 HB2 0.02 0.20 0.21 -0.04 2.88 3.27 2jpsA41 ASN 66 HB3 0.01 -0.04 -0.01 -0.04 2.79 2.72 2jpsA41 ASN 66 HD21 0.02 -0.03 -0.10 -0.04 7.03 6.88 2jpsA41 ASN 66 HD22 0.01 -0.07 -0.07 -0.04 7.74 7.57 2jpsA41 VAL 67 H 0.01 0.43 -0.31 -0.55 8.24 7.82 2jpsA41 VAL 67 HA -0.01 0.04 0.51 -0.75 4.13 3.92 2jpsA41 VAL 67 HB 0.00 0.11 0.15 -0.04 2.12 2.34 2jpsA41 VAL 67 HG13 -0.05 -0.03 0.03 -0.04 0.97 0.88 2jpsA41 VAL 67 HG23 -0.05 -0.02 -0.01 -0.04 0.95 0.82 2jpsA41 VAL 68 H -0.01 0.43 -0.09 -0.55 8.24 8.02 2jpsA41 VAL 68 HA 0.05 0.04 0.46 -0.75 4.13 3.92 2jpsA41 VAL 68 HB -0.11 0.07 0.14 -0.04 2.12 2.19 2jpsA41 VAL 68 HG13 -0.10 -0.02 -0.07 -0.04 0.97 0.74 2jpsA41 VAL 68 HG23 -0.00 0.06 -0.07 -0.04 0.95 0.90 2jpsA41 GLN 69 H -0.07 0.79 -0.09 -0.55 8.47 8.56 2jpsA41 GLN 69 HA -0.31 -0.04 0.41 -0.75 4.36 3.67 2jpsA41 GLN 69 HB2 0.01 0.13 0.18 -0.04 2.15 2.43 2jpsA41 GLN 69 HB3 0.09 -0.04 0.00 -0.04 2.02 2.04 2jpsA41 GLN 69 HG2 -0.17 -0.07 0.03 -0.04 2.40 2.15 2jpsA41 GLN 69 HG3 -0.15 0.07 0.04 -0.04 2.39 2.31 2jpsA41 GLN 69 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 2jpsA41 GLN 69 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 2jpsA41 THR 70 H 0.06 0.51 -0.25 -0.55 8.28 8.06 2jpsA41 THR 70 HA 0.28 -0.00 0.44 -0.75 4.39 4.36 2jpsA41 THR 70 HB 0.08 0.04 0.13 -0.04 4.32 4.53 2jpsA41 THR 70 HG23 0.04 0.03 0.13 -0.04 1.22 1.38 2jpsA41 ALA 71 H 0.10 0.38 -0.37 -0.55 8.40 7.96 2jpsA41 ALA 71 HA 0.09 -0.01 0.37 -0.75 4.34 4.03 2jpsA41 ALA 71 HB3 0.12 0.02 0.05 -0.04 1.41 1.56 2jpsA41 PHE 72 H 0.34 0.47 -0.24 -0.55 8.34 8.36 2jpsA41 PHE 72 HA -0.09 0.02 0.41 -0.75 4.62 4.21 2jpsA41 PHE 72 HB2 -0.32 0.18 0.23 -0.04 3.15 3.21 2jpsA41 PHE 72 HB3 -0.37 -0.02 0.02 -0.04 3.06 2.65 2jpsA41 PHE 72 HD2 -0.13 0.06 0.01 -0.04 7.28 7.18 2jpsA41 PHE 72 HE2 -0.07 0.03 -0.10 -0.04 7.38 7.21 2jpsA41 PHE 72 HZ -0.06 -0.20 -0.73 -0.04 7.32 6.29 2jpsA41 PHE 73 H -0.01 0.49 -0.06 -0.55 8.34 8.20 2jpsA41 PHE 73 HA 0.07 0.01 0.39 -0.75 4.62 4.33 2jpsA41 PHE 73 HB2 0.05 0.11 0.16 -0.04 3.15 3.43 2jpsA41 PHE 73 HB3 0.04 -0.03 0.02 -0.04 3.06 3.05 2jpsA41 PHE 73 HD2 0.04 0.02 -0.01 -0.04 7.28 7.28 2jpsA41 PHE 73 HE2 0.02 -0.02 -0.02 -0.04 7.38 7.32 2jpsA41 PHE 73 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2jpsA41 ALA 74 H 0.18 0.58 -0.32 -0.55 8.40 8.29 2jpsA41 ALA 74 HA 0.10 -0.04 0.36 -0.75 4.34 4.00 2jpsA41 ALA 74 HB3 0.07 0.04 0.09 -0.04 1.41 1.58 2jpsA41 LEU 75 H 0.06 0.55 -0.26 -0.55 8.37 8.17 2jpsA41 LEU 75 HA 0.12 -0.05 0.38 -0.75 4.35 4.06 2jpsA41 LEU 75 HB2 -0.08 0.26 0.26 -0.04 1.64 2.05 2jpsA41 LEU 75 HB3 -0.06 -0.03 0.00 -0.04 1.64 1.51 2jpsA41 LEU 75 HG -0.17 -0.00 0.02 -0.04 1.64 1.44 2jpsA41 LEU 75 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 2jpsA41 LEU 75 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2jpsA41 GLU 76 H 0.07 0.38 -0.22 -0.55 8.60 8.29 2jpsA41 GLU 76 HA 0.06 0.04 0.49 -0.75 4.29 4.13 2jpsA41 GLU 76 HB2 0.14 0.13 0.19 -0.04 2.09 2.51 2jpsA41 GLU 76 HB3 0.09 -0.03 0.03 -0.04 1.99 2.04 2jpsA41 GLU 76 HG2 0.02 -0.00 0.02 -0.04 2.34 2.33 2jpsA41 GLU 76 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 2jpsA41 ALA 77 H 0.10 0.58 -0.03 -0.55 8.40 8.50 2jpsA41 ALA 77 HA 0.05 0.03 0.40 -0.75 4.34 4.06 2jpsA41 ALA 77 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 2jpsA41 LEU 78 H 0.08 0.85 -0.15 -0.55 8.37 8.60 2jpsA41 LEU 78 HA -0.06 -0.12 0.43 -0.75 4.35 3.84 2jpsA41 LEU 78 HB2 0.07 0.22 0.10 -0.04 1.64 2.00 2jpsA41 LEU 78 HB3 0.14 0.05 0.02 -0.04 1.64 1.80 2jpsA41 LEU 78 HG -0.21 -0.05 0.03 -0.04 1.64 1.37 2jpsA41 LEU 78 HD13 -0.60 -0.00 -0.01 -0.04 0.93 0.27 2jpsA41 LEU 78 HD23 -0.07 -0.02 -0.08 -0.04 0.89 0.67 2jpsA41 GLN 79 H 0.17 0.41 -0.25 -0.55 8.47 8.26 2jpsA41 GLN 79 HA 0.27 -0.03 0.35 -0.75 4.36 4.20 2jpsA41 GLN 79 HB2 0.10 0.17 0.21 -0.04 2.15 2.58 2jpsA41 GLN 79 HB3 0.08 -0.04 0.01 -0.04 2.02 2.03 2jpsA41 GLN 79 HG2 0.08 -0.05 0.06 -0.04 2.40 2.45 2jpsA41 GLN 79 HG3 0.24 -0.02 0.08 -0.04 2.39 2.65 2jpsA41 GLN 79 HE21 -0.00 0.11 -0.04 -0.04 6.97 7.00 2jpsA41 GLN 79 HE22 -0.04 -0.09 -0.10 -0.04 7.69 7.43 2jpsA41 GLN 80 H 0.05 0.26 -0.43 -0.55 8.47 7.80 2jpsA41 GLN 80 HA 0.03 0.03 0.52 -0.75 4.36 4.18 2jpsA41 GLN 80 HB2 0.02 0.09 0.12 -0.04 2.15 2.34 2jpsA41 GLN 80 HB3 0.01 -0.04 -0.01 -0.04 2.02 1.95 2jpsA41 GLN 80 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.34 2jpsA41 GLN 80 HG3 0.03 -0.03 0.00 -0.04 2.39 2.36 2jpsA41 GLN 80 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 2jpsA41 GLN 80 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 2jpsA41 GLY 81 H -0.00 0.33 -0.09 -0.55 8.43 8.12 2jpsA41 GLY 81 HA2 -0.04 0.01 0.33 -0.51 4.01 3.79 2jpsA41 GLY 81 HA3 -0.02 0.15 0.92 -0.51 4.01 4.55 2jpsA41 GLU 82 H -0.04 0.13 0.18 -0.55 8.60 8.32 2jpsA41 GLU 82 HA -0.02 0.21 0.86 -0.75 4.29 4.59 2jpsA41 GLU 82 HB2 -0.01 0.03 -0.13 -0.04 2.09 1.94 2jpsA41 GLU 82 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 2jpsA41 GLU 82 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 2jpsA41 GLU 82 HG3 0.00 0.08 -0.12 -0.04 2.34 2.27 2jpsA41 SER 83 H -0.02 0.19 0.14 -0.55 8.46 8.23 2jpsA41 SER 83 HA -0.03 0.19 0.94 -0.75 4.49 4.83 2jpsA41 SER 83 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 2jpsA41 SER 83 HB3 -0.02 -0.15 0.03 -0.04 3.93 3.75 2jpsA41 ALA 84 H -0.03 0.17 0.19 -0.55 8.40 8.19 2jpsA41 ALA 84 HA -0.02 0.21 0.75 -0.75 4.34 4.53 2jpsA41 ALA 84 HB3 -0.02 0.07 0.13 -0.04 1.41 1.54 2jpsA41 GLU 85 H -0.02 0.09 0.11 -0.55 8.60 8.24 2jpsA41 GLU 85 HA -0.02 0.09 0.38 -0.75 4.29 3.99 2jpsA41 GLU 85 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 2jpsA41 GLU 85 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.99 2jpsA41 GLU 85 HG2 -0.02 -0.04 0.08 -0.04 2.34 2.32 2jpsA41 GLU 85 HG3 -0.02 0.07 0.04 -0.04 2.34 2.39 2jpsA41 ASN 86 H -0.02 0.06 -0.42 -0.55 8.53 7.60 2jpsA41 ASN 86 HA -0.01 0.07 0.34 -0.75 4.76 4.40 2jpsA41 ASN 86 HB2 -0.01 0.04 -0.02 -0.04 2.88 2.85 2jpsA41 ASN 86 HB3 -0.01 0.06 -0.04 -0.04 2.79 2.76 2jpsA41 ASN 86 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 2jpsA41 ASN 86 HD22 -0.01 0.04 -0.01 -0.04 7.74 7.72 2jpsA41 ILE 87 H -0.01 0.23 -0.36 -0.55 8.25 7.56 2jpsA41 ILE 87 HA -0.01 0.05 0.40 -0.75 4.18 3.86 2jpsA41 ILE 87 HB -0.02 0.15 0.09 -0.04 1.89 2.07 2jpsA41 ILE 87 HG12 -0.01 0.01 0.03 -0.04 1.49 1.49 2jpsA41 ILE 87 HG13 -0.01 -0.08 0.05 -0.04 1.21 1.13 2jpsA41 ILE 87 HG23 -0.02 0.00 -0.05 -0.04 0.93 0.83 2jpsA41 ILE 87 HD13 -0.01 0.01 0.05 -0.04 0.88 0.89 2jpsA41 VAL 88 H -0.02 0.31 -0.22 -0.55 8.24 7.76 2jpsA41 VAL 88 HA -0.02 0.02 0.38 -0.75 4.13 3.75 2jpsA41 VAL 88 HB -0.02 0.19 0.16 -0.04 2.12 2.41 2jpsA41 VAL 88 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 2jpsA41 VAL 88 HG23 -0.02 0.01 0.03 -0.04 0.95 0.93 2jpsA41 SER 89 H -0.01 0.39 -0.28 -0.55 8.46 8.01 2jpsA41 SER 89 HA -0.01 0.00 0.38 -0.75 4.49 4.10 2jpsA41 SER 89 HB2 -0.01 -0.01 0.13 -0.04 3.95 4.02 2jpsA41 SER 89 HB3 -0.01 0.13 0.12 -0.04 3.93 4.13 2jpsA41 LYS 90 H -0.01 0.34 -0.23 -0.55 8.42 7.97 2jpsA41 LYS 90 HA -0.01 0.03 0.47 -0.75 4.32 4.05 2jpsA41 LYS 90 HB2 -0.01 0.01 0.16 -0.04 1.87 1.99 2jpsA41 LYS 90 HB3 -0.01 0.07 0.06 -0.04 1.79 1.87 2jpsA41 LYS 90 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.47 2jpsA41 LYS 90 HG3 -0.01 -0.02 0.05 -0.04 1.46 1.43 2jpsA41 LYS 90 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2jpsA41 LYS 90 HD3 -0.01 0.02 -0.01 -0.04 1.68 1.64 2jpsA41 LYS 90 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2jpsA41 LYS 90 HE3 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2jpsA41 ILE 91 H -0.02 0.42 -0.15 -0.55 8.25 7.95 2jpsA41 ILE 91 HA -0.02 0.08 0.46 -0.75 4.18 3.95 2jpsA41 ILE 91 HB -0.02 0.03 0.16 -0.04 1.89 2.02 2jpsA41 ILE 91 HG12 -0.02 0.25 0.04 -0.04 1.49 1.72 2jpsA41 ILE 91 HG13 -0.03 -0.09 -0.05 -0.04 1.21 1.00 2jpsA41 ILE 91 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.73 2jpsA41 ILE 91 HD13 -0.03 0.01 -0.02 -0.04 0.88 0.80 2jpsA41 ARG 92 H -0.01 0.81 -0.02 -0.55 8.46 8.68 2jpsA41 ARG 92 HA -0.01 0.00 0.40 -0.75 4.34 3.98 2jpsA41 ARG 92 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 2jpsA41 ARG 92 HB3 -0.01 0.07 0.08 -0.04 1.80 1.90 2jpsA41 ARG 92 HG2 -0.01 -0.01 -0.02 -0.04 1.67 1.59 2jpsA41 ARG 92 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.61 2jpsA41 ARG 92 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 2jpsA41 ARG 92 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2jpsA41 MET 93 H -0.01 0.45 -0.26 -0.55 8.47 8.10 2jpsA41 MET 93 HA -0.01 0.03 0.46 -0.75 4.52 4.25 2jpsA41 MET 93 HB2 -0.01 0.16 0.18 -0.04 2.15 2.44 2jpsA41 MET 93 HB3 -0.01 0.05 0.06 -0.04 2.03 2.09 2jpsA41 MET 93 HG2 -0.01 -0.02 0.06 -0.04 2.63 2.62 2jpsA41 MET 93 HG3 -0.01 -0.02 0.02 -0.04 2.56 2.52 2jpsA41 MET 93 HE3 -0.00 -0.01 -0.00 -0.04 2.10 2.05 2jpsA41 MET 94 H -0.01 0.47 -0.15 -0.55 8.47 8.24 2jpsA41 MET 94 HA -0.00 0.02 0.48 -0.75 4.52 4.26 2jpsA41 MET 94 HB2 -0.01 0.02 0.15 -0.04 2.15 2.28 2jpsA41 MET 94 HB3 -0.01 0.05 0.16 -0.04 2.03 2.19 2jpsA41 MET 94 HG2 -0.00 0.00 -0.04 -0.04 2.63 2.55 2jpsA41 MET 94 HG3 -0.01 -0.06 0.06 -0.04 2.56 2.51 2jpsA41 MET 94 HE3 -0.01 -0.02 0.02 -0.04 2.10 2.05 2jpsA41 ASN 95 H -0.01 0.72 -0.08 -0.55 8.53 8.61 2jpsA41 ASN 95 HA -0.00 0.08 0.47 -0.75 4.76 4.55 2jpsA41 ASN 95 HB2 -0.01 0.16 0.17 -0.04 2.88 3.16 2jpsA41 ASN 95 HB3 -0.01 -0.08 -0.02 -0.04 2.79 2.65 2jpsA41 ASN 95 HD21 -0.02 0.18 0.05 -0.04 7.03 7.20 2jpsA41 ASN 95 HD22 -0.02 0.01 -0.05 -0.04 7.74 7.64 2jpsA41 ALA 96 H -0.00 0.54 -0.22 -0.55 8.40 8.17 2jpsA41 ALA 96 HA -0.00 0.01 0.37 -0.75 4.34 3.96 2jpsA41 ALA 96 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 2jpsA41 GLN 97 H -0.00 0.49 -0.28 -0.55 8.47 8.13 2jpsA41 GLN 97 HA -0.00 0.03 0.34 -0.75 4.36 3.98 2jpsA41 GLN 97 HB2 -0.00 0.24 0.21 -0.04 2.15 2.56 2jpsA41 GLN 97 HB3 -0.00 0.05 0.05 -0.04 2.02 2.09 2jpsA41 GLN 97 HG2 -0.00 -0.05 0.01 -0.04 2.40 2.32 2jpsA41 GLN 97 HG3 -0.00 -0.03 0.00 -0.04 2.39 2.32 2jpsA41 GLN 97 HE21 -0.00 -0.04 0.05 -0.04 6.97 6.94 2jpsA41 GLN 97 HE22 -0.00 -0.05 0.04 -0.04 7.69 7.64 2jpsA41 SER 98 H 0.00 0.38 -0.36 -0.55 8.46 7.94 2jpsA41 SER 98 HA 0.00 -0.03 0.37 -0.75 4.49 4.09 2jpsA41 SER 98 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 2jpsA41 SER 98 HB3 0.00 0.08 0.16 -0.04 3.93 4.13 2jpsA41 LEU 99 H 0.00 0.35 -0.42 -0.55 8.37 7.75 2jpsA41 LEU 99 HA 0.00 0.12 0.82 -0.75 4.35 4.54 2jpsA41 LEU 99 HB2 0.00 0.06 0.11 -0.04 1.64 1.78 2jpsA41 LEU 99 HB3 0.00 -0.07 0.20 -0.04 1.64 1.72 2jpsA41 LEU 99 HG 0.01 -0.04 -0.34 -0.04 1.64 1.23 2jpsA41 LEU 99 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 2jpsA41 LEU 99 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2jpsA41 GLY 100 H 0.00 0.41 -0.44 -0.55 8.43 7.86 2jpsA41 GLY 100 HA2 0.00 0.07 0.64 -0.51 4.01 4.20 2jpsA41 GLY 100 HA3 0.00 0.01 0.32 -0.51 4.01 3.83 2jpsA41 GLN 101 H 0.00 0.18 -0.02 -0.55 8.47 8.08 2jpsA41 GLN 101 HA 0.00 0.15 0.91 -0.75 4.36 4.66 2jpsA41 GLN 101 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 2jpsA41 GLN 101 HB3 0.00 -0.04 0.04 -0.04 2.02 1.98 2jpsA41 GLN 101 HG2 0.00 -0.04 0.00 -0.04 2.40 2.32 2jpsA41 GLN 101 HG3 0.00 0.14 -0.20 -0.04 2.39 2.29 2jpsA41 GLN 101 HE21 0.00 -0.05 0.01 -0.04 6.97 6.89 2jpsA41 GLN 101 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 2jpsA41 SER 102 H 0.00 0.13 0.15 -0.55 8.46 8.20 2jpsA41 SER 102 HA 0.00 0.01 0.34 -0.75 4.49 4.08 2jpsA41 SER 102 HB2 0.00 0.22 -0.03 -0.04 3.95 4.10 2jpsA41 SER 102 HB3 0.00 -0.02 0.18 -0.04 3.93 4.04 2jpsA41 ASP 103 H 0.00 0.04 -0.27 -0.55 8.40 7.62 2jpsA41 ASP 103 HA 0.00 0.23 0.80 -0.75 4.63 4.90 2jpsA41 ASP 103 HB2 0.00 -0.06 -0.02 -0.04 2.71 2.59 2jpsA41 ASP 103 HB3 0.00 0.14 -0.30 -0.04 2.70 2.51 2jpsA41 ILE 104 H 0.00 0.20 -0.02 -0.55 8.25 7.88 2jpsA41 ILE 104 HA -0.00 0.17 0.85 -0.75 4.18 4.44 2jpsA41 ILE 104 HB 0.00 0.01 0.17 -0.04 1.89 2.02 2jpsA41 ILE 104 HG12 0.00 0.06 -0.16 -0.04 1.49 1.35 2jpsA41 ILE 104 HG13 0.00 -0.08 -0.52 -0.04 1.21 0.57 2jpsA41 ILE 104 HG23 -0.00 0.00 0.00 -0.04 0.93 0.89 2jpsA41 ILE 104 HD13 0.00 0.00 -0.04 -0.04 0.88 0.80 2jpsA41 ALA 105 H -0.00 0.17 -0.15 -0.55 8.40 7.88 2jpsA41 ALA 105 HA -0.00 0.24 0.70 -0.75 4.34 4.53 2jpsA41 ALA 105 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32