============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 27.202 36.628 7.301 -99.200 -91.000 PHE 20 1.000 18.043 32.939 8.005 -99.200 -91.000 TYR 26 0.840 18.692 26.051 23.842 -99.200 -91.000 TYR 29 0.840 8.059 26.859 21.667 -99.200 -91.000 HIS 31 0.900 14.237 20.121 19.032 -99.200 -91.000 PHE 38 1.000 14.363 20.225 6.967 -99.200 -91.000 TYR 67 0.840 14.183 43.977 18.499 -99.200 -91.000 TYR 79 0.840 13.184 36.675 7.164 -99.200 -91.000 HIS 84 0.900 9.617 37.707 10.182 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jacA1 MET 1 HA 0.02 -0.05 0.14 -0.75 4.52 3.88 2jacA1 MET 1 HB2 0.02 -0.00 0.03 -0.04 2.15 2.16 2jacA1 MET 1 HB3 0.02 -0.01 -0.09 -0.04 2.03 1.90 2jacA1 MET 1 HG2 0.03 -0.02 0.07 -0.04 2.63 2.67 2jacA1 MET 1 HG3 0.04 -0.01 0.06 -0.04 2.56 2.61 2jacA1 MET 1 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2jacA1 VAL 2 H 0.03 0.11 0.05 -0.55 8.24 7.88 2jacA1 VAL 2 HA 0.02 0.01 0.52 -0.75 4.13 3.93 2jacA1 VAL 2 HB 0.03 0.04 0.02 -0.04 2.12 2.17 2jacA1 VAL 2 HG13 0.03 -0.01 0.02 -0.04 0.97 0.97 2jacA1 VAL 2 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.84 2jacA1 SER 3 H 0.02 0.06 0.20 -0.55 8.46 8.20 2jacA1 SER 3 HA 0.01 0.19 0.39 -0.75 4.49 4.32 2jacA1 SER 3 HB2 0.01 -0.05 0.18 -0.04 3.95 4.04 2jacA1 SER 3 HB3 0.01 0.17 0.18 -0.04 3.93 4.25 2jacA1 GLN 4 H 0.01 0.21 0.20 -0.55 8.47 8.34 2jacA1 GLN 4 HA 0.00 0.18 0.49 -0.75 4.36 4.28 2jacA1 GLN 4 HB2 0.00 -0.02 0.10 -0.04 2.15 2.19 2jacA1 GLN 4 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2jacA1 GLN 4 HG2 0.00 -0.01 0.09 -0.04 2.40 2.44 2jacA1 GLN 4 HG3 -0.00 0.04 0.04 -0.04 2.39 2.44 2jacA1 GLN 4 HE21 0.00 0.05 -0.03 -0.04 6.97 6.95 2jacA1 GLN 4 HE22 0.00 0.03 -0.04 -0.04 7.69 7.64 2jacA1 GLU 5 H 0.01 0.06 -0.14 -0.55 8.60 7.97 2jacA1 GLU 5 HA 0.00 0.15 0.43 -0.75 4.29 4.12 2jacA1 GLU 5 HB2 0.00 -0.03 0.10 -0.04 2.09 2.12 2jacA1 GLU 5 HB3 0.00 0.04 -0.08 -0.04 1.99 1.91 2jacA1 GLU 5 HG2 -0.01 0.03 0.02 -0.04 2.34 2.33 2jacA1 GLU 5 HG3 -0.02 0.04 0.00 -0.04 2.34 2.33 2jacA1 THR 6 H 0.03 0.08 -0.32 -0.55 8.28 7.51 2jacA1 THR 6 HA 0.09 0.06 0.38 -0.75 4.39 4.17 2jacA1 THR 6 HB 0.03 0.18 0.02 -0.04 4.32 4.51 2jacA1 THR 6 HG23 0.04 0.00 -0.17 -0.04 1.22 1.06 2jacA1 ILE 7 H 0.02 0.39 -0.25 -0.55 8.25 7.85 2jacA1 ILE 7 HA -0.01 0.02 0.35 -0.75 4.18 3.79 2jacA1 ILE 7 HB -0.00 0.09 0.14 -0.04 1.89 2.08 2jacA1 ILE 7 HG12 0.01 0.23 0.01 -0.04 1.49 1.70 2jacA1 ILE 7 HG13 -0.00 0.02 -0.02 -0.04 1.21 1.17 2jacA1 ILE 7 HG23 -0.03 0.01 -0.13 -0.04 0.93 0.74 2jacA1 ILE 7 HD13 -0.00 -0.02 0.02 -0.04 0.88 0.84 2jacA1 LYS 8 H 0.01 0.51 -0.23 -0.55 8.42 8.16 2jacA1 LYS 8 HA -0.02 0.04 0.38 -0.75 4.32 3.97 2jacA1 LYS 8 HB2 -0.00 0.03 0.11 -0.04 1.87 1.97 2jacA1 LYS 8 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 2jacA1 LYS 8 HG2 0.01 -0.01 -0.28 -0.04 1.46 1.14 2jacA1 LYS 8 HG3 -0.01 -0.00 0.00 -0.04 1.46 1.42 2jacA1 LYS 8 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.61 2jacA1 LYS 8 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 2jacA1 LYS 8 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.87 2jacA1 LYS 8 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 2jacA1 HIS 9 H 0.11 0.49 -0.20 -0.55 8.41 8.26 2jacA1 HIS 9 HA -0.03 0.03 0.40 -0.75 4.63 4.28 2jacA1 HIS 9 HB2 -0.01 0.07 0.13 -0.04 3.26 3.41 2jacA1 HIS 9 HB3 -0.01 0.07 0.14 -0.04 3.20 3.36 2jacA1 HIS 9 HD2 -0.01 -0.00 0.05 -0.04 6.97 6.97 2jacA1 HIS 9 HE1 0.02 -0.04 -0.04 -0.04 7.75 7.64 2jacA1 VAL 10 H -0.01 0.57 -0.12 -0.55 8.24 8.13 2jacA1 VAL 10 HA -0.22 -0.02 0.38 -0.75 4.13 3.51 2jacA1 VAL 10 HB -0.10 0.15 0.10 -0.04 2.12 2.22 2jacA1 VAL 10 HG13 -0.21 -0.01 -0.14 -0.04 0.97 0.57 2jacA1 VAL 10 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 2jacA1 LYS 11 H -0.10 0.57 -0.13 -0.55 8.42 8.20 2jacA1 LYS 11 HA -0.26 0.02 0.40 -0.75 4.32 3.73 2jacA1 LYS 11 HB2 -0.07 0.08 0.14 -0.04 1.87 1.97 2jacA1 LYS 11 HB3 -0.10 -0.02 -0.01 -0.04 1.79 1.62 2jacA1 LYS 11 HG2 -0.13 -0.01 0.02 -0.04 1.46 1.29 2jacA1 LYS 11 HG3 -0.10 0.10 0.04 -0.04 1.46 1.46 2jacA1 LYS 11 HD2 -0.05 -0.05 -0.11 -0.04 1.69 1.45 2jacA1 LYS 11 HD3 -0.06 -0.00 -0.03 -0.04 1.68 1.55 2jacA1 LYS 11 HE2 -0.06 0.03 -0.02 -0.04 2.99 2.90 2jacA1 LYS 11 HE3 -0.05 -0.02 -0.05 -0.04 2.99 2.82 2jacA1 ASP 12 H -0.06 0.52 -0.28 -0.55 8.40 8.04 2jacA1 ASP 12 HA -0.05 0.03 0.42 -0.75 4.63 4.27 2jacA1 ASP 12 HB2 0.06 0.14 0.20 -0.04 2.71 3.07 2jacA1 ASP 12 HB3 0.03 -0.06 -0.01 -0.04 2.70 2.61 2jacA1 LEU 13 H -0.11 0.52 -0.07 -0.55 8.37 8.17 2jacA1 LEU 13 HA 0.00 0.03 0.40 -0.75 4.35 4.03 2jacA1 LEU 13 HB2 -0.16 0.07 0.11 -0.04 1.64 1.62 2jacA1 LEU 13 HB3 0.14 -0.05 -0.04 -0.04 1.64 1.65 2jacA1 LEU 13 HG -0.11 0.17 0.02 -0.04 1.64 1.69 2jacA1 LEU 13 HD13 -0.20 -0.04 -0.08 -0.04 0.93 0.57 2jacA1 LEU 13 HD23 0.08 -0.01 -0.04 -0.04 0.89 0.88 2jacA1 ILE 14 H -0.40 0.48 -0.28 -0.55 8.25 7.50 2jacA1 ILE 14 HA -0.42 -0.01 0.38 -0.75 4.18 3.38 2jacA1 ILE 14 HB -0.51 0.16 0.13 -0.04 1.89 1.63 2jacA1 ILE 14 HG12 -1.68 -0.09 -0.05 -0.04 1.49 -0.36 2jacA1 ILE 14 HG13 -1.28 0.10 0.02 -0.04 1.21 0.01 2jacA1 ILE 14 HG23 -0.59 -0.02 -0.16 -0.04 0.93 0.12 2jacA1 ILE 14 HD13 -1.13 -0.03 -0.12 -0.04 0.88 -0.44 2jacA1 ALA 15 H -0.15 0.39 -0.21 -0.55 8.40 7.89 2jacA1 ALA 15 HA -0.05 0.05 0.44 -0.75 4.34 4.03 2jacA1 ALA 15 HB3 -0.05 -0.01 0.08 -0.04 1.41 1.39 2jacA1 GLU 16 H -0.03 0.40 -0.25 -0.55 8.60 8.17 2jacA1 GLU 16 HA 0.01 0.10 0.58 -0.75 4.29 4.22 2jacA1 GLU 16 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 2jacA1 GLU 16 HB3 0.02 -0.08 0.12 -0.04 1.99 2.01 2jacA1 GLU 16 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.21 2jacA1 GLU 16 HG3 -0.01 0.16 0.04 -0.04 2.34 2.50 2jacA1 ASN 17 H 0.03 0.34 -0.55 -0.55 8.53 7.80 2jacA1 ASN 17 HA 0.06 0.11 0.86 -0.75 4.76 5.03 2jacA1 ASN 17 HB2 0.15 0.07 -0.01 -0.04 2.88 3.06 2jacA1 ASN 17 HB3 0.11 0.04 -0.05 -0.04 2.79 2.85 2jacA1 ASN 17 HD21 0.08 -0.12 -0.11 -0.04 7.03 6.85 2jacA1 ASN 17 HD22 0.11 0.53 -0.00 -0.04 7.74 8.34 2jacA1 GLU 18 H 0.05 0.17 0.13 -0.55 8.60 8.41 2jacA1 GLU 18 HA 0.05 -0.01 0.42 -0.75 4.29 4.00 2jacA1 GLU 18 HB2 0.05 0.15 0.26 -0.04 2.09 2.51 2jacA1 GLU 18 HB3 0.04 -0.03 0.10 -0.04 1.99 2.06 2jacA1 GLU 18 HG2 0.03 -0.01 0.07 -0.04 2.34 2.39 2jacA1 GLU 18 HG3 0.04 -0.02 0.12 -0.04 2.34 2.43 2jacA1 ILE 19 H 0.08 0.48 0.07 -0.55 8.25 8.33 2jacA1 ILE 19 HA 0.11 0.27 1.09 -0.75 4.18 4.89 2jacA1 ILE 19 HB 0.05 -0.03 0.03 -0.04 1.89 1.89 2jacA1 ILE 19 HG12 0.04 0.05 0.02 -0.04 1.49 1.56 2jacA1 ILE 19 HG13 0.05 0.00 -0.29 -0.04 1.21 0.93 2jacA1 ILE 19 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.77 2jacA1 ILE 19 HD13 -0.00 -0.02 -0.12 -0.04 0.88 0.70 2jacA1 PHE 20 H 0.26 0.60 0.35 -0.55 8.34 8.99 2jacA1 PHE 20 HA 0.04 0.17 0.98 -0.75 4.62 5.05 2jacA1 PHE 20 HB2 0.00 0.18 -0.03 -0.04 3.15 3.26 2jacA1 PHE 20 HB3 0.10 -0.07 0.17 -0.04 3.06 3.21 2jacA1 PHE 20 HD2 0.09 0.05 -0.17 -0.04 7.28 7.21 2jacA1 PHE 20 HE2 -0.01 -0.04 -0.10 -0.04 7.38 7.19 2jacA1 PHE 20 HZ -0.05 -0.08 -0.09 -0.04 7.32 7.07 2jacA1 VAL 21 H -0.48 0.74 0.29 -0.55 8.24 8.24 2jacA1 VAL 21 HA -0.10 0.29 1.05 -0.75 4.13 4.61 2jacA1 VAL 21 HB -0.13 -0.03 0.05 -0.04 2.12 1.97 2jacA1 VAL 21 HG13 -0.08 -0.04 -0.29 -0.04 0.97 0.52 2jacA1 VAL 21 HG23 -0.07 0.01 -0.31 -0.04 0.95 0.53 2jacA1 ALA 22 H -0.09 0.61 0.25 -0.55 8.40 8.63 2jacA1 ALA 22 HA -0.21 0.07 0.76 -0.75 4.34 4.21 2jacA1 ALA 22 HB3 0.10 -0.00 0.14 -0.04 1.41 1.61 2jacA1 SER 23 H -0.09 0.90 0.46 -0.55 8.46 9.18 2jacA1 SER 23 HA -0.06 0.07 0.82 -0.75 4.49 4.56 2jacA1 SER 23 HB2 -0.06 0.04 -0.21 -0.04 3.95 3.69 2jacA1 SER 23 HB3 -0.07 0.10 -0.19 -0.04 3.93 3.74 2jacA1 LYS 24 H -0.14 0.33 0.17 -0.55 8.42 8.22 2jacA1 LYS 24 HA -0.20 -0.05 0.70 -0.75 4.32 4.02 2jacA1 LYS 24 HB2 -0.38 0.01 0.07 -0.04 1.87 1.53 2jacA1 LYS 24 HB3 -0.87 0.01 0.06 -0.04 1.79 0.95 2jacA1 LYS 24 HG2 -0.14 -0.15 0.13 -0.04 1.46 1.26 2jacA1 LYS 24 HG3 -0.11 0.04 -0.39 -0.04 1.46 0.96 2jacA1 LYS 24 HD2 -0.05 0.02 -0.05 -0.04 1.69 1.57 2jacA1 LYS 24 HD3 -0.05 0.02 -0.01 -0.04 1.68 1.60 2jacA1 LYS 24 HE2 0.01 -0.04 -0.09 -0.04 2.99 2.83 2jacA1 LYS 24 HE3 -0.00 0.03 -0.10 -0.04 2.99 2.88 2jacA1 THR 25 H -0.17 0.14 0.09 -0.55 8.28 7.79 2jacA1 THR 25 HA 0.01 0.11 0.32 -0.75 4.39 4.08 2jacA1 THR 25 HB 0.06 0.10 0.01 -0.04 4.32 4.46 2jacA1 THR 25 HG23 0.00 0.00 0.03 -0.04 1.22 1.21 2jacA1 TYR 26 H -0.58 0.00 -0.26 -0.55 8.29 6.90 2jacA1 TYR 26 HA 0.08 0.24 0.66 -0.75 4.56 4.79 2jacA1 TYR 26 HB2 0.01 0.05 0.13 -0.04 3.06 3.21 2jacA1 TYR 26 HB3 0.03 0.03 0.02 -0.04 2.98 3.01 2jacA1 TYR 26 HD2 0.00 0.03 -0.23 -0.04 7.15 6.91 2jacA1 TYR 26 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 2jacA1 CYS 27 H -0.34 0.39 -0.31 -0.55 8.50 7.68 2jacA1 CYS 27 HA 0.01 0.23 0.65 -0.75 4.58 4.71 2jacA1 CYS 27 HB2 -0.17 0.00 0.08 -0.04 2.97 2.83 2jacA1 CYS 27 HB3 -0.19 0.02 0.22 -0.04 2.97 2.97 2jacA1 PRO 28 HA -0.22 0.12 0.42 -0.51 4.44 4.26 2jacA1 PRO 28 HB2 -0.69 -0.01 0.08 -0.04 2.28 1.62 2jacA1 PRO 28 HB3 -0.23 0.08 0.11 -0.04 2.02 1.94 2jacA1 PRO 28 HG2 -0.15 0.06 0.13 -0.04 2.03 2.03 2jacA1 PRO 28 HG3 -0.08 0.12 0.13 -0.04 2.03 2.16 2jacA1 PRO 28 HD2 -0.07 0.03 0.28 -0.04 3.68 3.87 2jacA1 PRO 28 HD3 0.00 0.44 0.46 -0.04 3.65 4.52 2jacA1 TYR 29 H -0.21 0.17 -0.13 -0.55 8.29 7.56 2jacA1 TYR 29 HA -0.03 0.11 0.51 -0.75 4.56 4.41 2jacA1 TYR 29 HB2 -0.04 0.11 0.15 -0.04 3.06 3.24 2jacA1 TYR 29 HB3 -0.03 -0.09 0.16 -0.04 2.98 2.97 2jacA1 TYR 29 HD2 -0.02 -0.01 0.08 -0.04 7.15 7.16 2jacA1 TYR 29 HE2 0.00 0.05 0.04 -0.04 6.85 6.89 2jacA1 SER 30 H -0.06 0.17 -0.26 -0.55 8.46 7.76 2jacA1 SER 30 HA -0.00 0.06 0.52 -0.75 4.49 4.31 2jacA1 SER 30 HB2 -0.17 0.26 0.17 -0.04 3.95 4.17 2jacA1 SER 30 HB3 -0.04 0.02 0.00 -0.04 3.93 3.87 2jacA1 HIS 31 H -0.21 0.46 -0.11 -0.55 8.41 8.01 2jacA1 HIS 31 HA 0.00 0.04 0.35 -0.75 4.63 4.27 2jacA1 HIS 31 HB2 -0.03 0.13 0.12 -0.04 3.26 3.44 2jacA1 HIS 31 HB3 -0.01 -0.00 0.00 -0.04 3.20 3.15 2jacA1 HIS 31 HD2 -0.01 -0.10 -0.07 -0.04 6.97 6.75 2jacA1 HIS 31 HE1 0.02 -0.02 -0.09 -0.04 7.75 7.62 2jacA1 ALA 32 H 0.04 0.39 -0.25 -0.55 8.40 8.04 2jacA1 ALA 32 HA 0.03 0.06 0.41 -0.75 4.34 4.08 2jacA1 ALA 32 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 2jacA1 ALA 33 H 0.02 0.50 -0.13 -0.55 8.40 8.25 2jacA1 ALA 33 HA -0.03 0.04 0.43 -0.75 4.34 4.02 2jacA1 ALA 33 HB3 -0.03 -0.00 0.09 -0.04 1.41 1.43 2jacA1 LEU 34 H -0.02 0.65 -0.12 -0.55 8.37 8.33 2jacA1 LEU 34 HA -0.33 0.04 0.41 -0.75 4.35 3.72 2jacA1 LEU 34 HB2 0.07 0.08 0.09 -0.04 1.64 1.83 2jacA1 LEU 34 HB3 0.11 -0.02 -0.03 -0.04 1.64 1.67 2jacA1 LEU 34 HG -0.02 0.09 0.02 -0.04 1.64 1.69 2jacA1 LEU 34 HD13 0.10 -0.02 -0.14 -0.04 0.93 0.83 2jacA1 LEU 34 HD23 -0.12 -0.00 -0.11 -0.04 0.89 0.61 2jacA1 ASN 35 H 0.02 0.61 -0.18 -0.55 8.53 8.43 2jacA1 ASN 35 HA 0.08 -0.00 0.42 -0.75 4.76 4.50 2jacA1 ASN 35 HB2 0.04 0.02 0.11 -0.04 2.88 3.01 2jacA1 ASN 35 HB3 0.02 0.11 0.20 -0.04 2.79 3.08 2jacA1 ASN 35 HD21 0.02 0.01 -0.02 -0.04 7.03 6.99 2jacA1 ASN 35 HD22 0.03 0.00 0.02 -0.04 7.74 7.75 2jacA1 THR 36 H -0.02 0.53 -0.21 -0.55 8.28 8.02 2jacA1 THR 36 HA -0.01 -0.03 0.39 -0.75 4.39 3.99 2jacA1 THR 36 HB -0.05 0.13 0.14 -0.04 4.32 4.50 2jacA1 THR 36 HG23 -0.02 -0.01 -0.17 -0.04 1.22 0.98 2jacA1 LEU 37 H -0.15 0.51 -0.14 -0.55 8.37 8.05 2jacA1 LEU 37 HA -0.10 0.03 0.35 -0.75 4.35 3.88 2jacA1 LEU 37 HB2 -0.58 0.02 0.13 -0.04 1.64 1.17 2jacA1 LEU 37 HB3 -0.41 0.02 -0.11 -0.04 1.64 1.10 2jacA1 LEU 37 HG -0.16 0.11 0.02 -0.04 1.64 1.57 2jacA1 LEU 37 HD13 -0.24 -0.03 -0.15 -0.04 0.93 0.47 2jacA1 LEU 37 HD23 -0.09 -0.00 -0.09 -0.04 0.89 0.66 2jacA1 PHE 38 H -0.18 0.67 -0.03 -0.55 8.34 8.24 2jacA1 PHE 38 HA 0.00 0.23 0.54 -0.75 4.62 4.64 2jacA1 PHE 38 HB2 -0.00 0.01 0.09 -0.04 3.15 3.21 2jacA1 PHE 38 HB3 -0.00 -0.03 -0.02 -0.04 3.06 2.96 2jacA1 PHE 38 HD2 -0.00 0.15 -0.13 -0.04 7.28 7.26 2jacA1 PHE 38 HE2 -0.00 -0.00 -0.14 -0.04 7.38 7.19 2jacA1 PHE 38 HZ -0.01 0.01 -0.09 -0.04 7.32 7.19 2jacA1 GLU 39 H 0.11 0.51 0.05 -0.55 8.60 8.72 2jacA1 GLU 39 HA 0.07 0.17 0.80 -0.75 4.29 4.58 2jacA1 GLU 39 HB2 0.04 0.06 0.15 -0.04 2.09 2.30 2jacA1 GLU 39 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 2jacA1 GLU 39 HG2 0.07 0.01 -0.08 -0.04 2.34 2.30 2jacA1 GLU 39 HG3 0.10 -0.01 0.09 -0.04 2.34 2.48 2jacA1 LYS 40 H 0.03 0.32 0.15 -0.55 8.42 8.37 2jacA1 LYS 40 HA 0.02 0.09 0.55 -0.75 4.32 4.22 2jacA1 LYS 40 HB2 0.00 0.06 0.23 -0.04 1.87 2.12 2jacA1 LYS 40 HB3 0.00 -0.02 0.03 -0.04 1.79 1.77 2jacA1 LYS 40 HG2 0.01 0.01 -0.01 -0.04 1.46 1.44 2jacA1 LYS 40 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.37 2jacA1 LYS 40 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 2jacA1 LYS 40 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 2jacA1 LYS 40 HE2 0.01 -0.02 -0.14 -0.04 2.99 2.80 2jacA1 LYS 40 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2jacA1 LEU 41 H 0.01 0.46 -0.08 -0.55 8.37 8.22 2jacA1 LEU 41 HA 0.01 0.13 0.74 -0.75 4.35 4.48 2jacA1 LEU 41 HB2 -0.01 0.12 0.13 -0.04 1.64 1.84 2jacA1 LEU 41 HB3 0.00 -0.04 0.06 -0.04 1.64 1.61 2jacA1 LEU 41 HG -0.01 0.01 -0.17 -0.04 1.64 1.42 2jacA1 LEU 41 HD13 -0.03 -0.04 -0.15 -0.04 0.93 0.68 2jacA1 LEU 41 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.76 2jacA1 LYS 42 H 0.05 0.03 -0.67 -0.55 8.42 7.28 2jacA1 LYS 42 HA 0.07 0.25 0.23 -0.75 4.32 4.12 2jacA1 LYS 42 HB2 0.03 0.12 -0.18 -0.04 1.87 1.80 2jacA1 LYS 42 HB3 0.03 -0.09 0.14 -0.04 1.79 1.84 2jacA1 LYS 42 HG2 0.03 0.06 -0.03 -0.04 1.46 1.48 2jacA1 LYS 42 HG3 0.03 0.05 -0.36 -0.04 1.46 1.14 2jacA1 LYS 42 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 2jacA1 LYS 42 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.58 2jacA1 LYS 42 HE2 0.02 0.01 -0.00 -0.04 2.99 2.97 2jacA1 LYS 42 HE3 0.01 0.03 -0.03 -0.04 2.99 2.96 2jacA1 VAL 43 H 0.08 0.50 -0.18 -0.55 8.24 8.10 2jacA1 VAL 43 HA 0.07 0.12 0.43 -0.75 4.13 3.99 2jacA1 VAL 43 HB 0.07 -0.10 -0.19 -0.04 2.12 1.86 2jacA1 VAL 43 HG13 0.08 0.02 -0.22 -0.04 0.97 0.81 2jacA1 VAL 43 HG23 0.00 -0.01 -0.09 -0.04 0.95 0.81 2jacA1 PRO 44 HA 0.05 0.03 0.48 -0.51 4.44 4.49 2jacA1 PRO 44 HB2 0.05 -0.05 0.07 -0.04 2.28 2.31 2jacA1 PRO 44 HB3 0.03 -0.02 0.11 -0.04 2.02 2.09 2jacA1 PRO 44 HG2 0.03 0.10 0.12 -0.04 2.03 2.24 2jacA1 PRO 44 HG3 0.03 0.08 0.11 -0.04 2.03 2.22 2jacA1 PRO 44 HD2 0.06 0.10 0.18 -0.04 3.68 3.98 2jacA1 PRO 44 HD3 0.05 0.28 0.30 -0.04 3.65 4.24 2jacA1 ARG 45 H -0.05 0.16 0.18 -0.55 8.46 8.20 2jacA1 ARG 45 HA 0.01 0.09 0.34 -0.75 4.34 4.04 2jacA1 ARG 45 HB2 -0.12 -0.02 0.08 -0.04 1.90 1.79 2jacA1 ARG 45 HB3 -0.26 0.01 0.08 -0.04 1.80 1.59 2jacA1 ARG 45 HG2 -0.28 0.05 0.15 -0.04 1.67 1.55 2jacA1 ARG 45 HG3 -0.22 -0.00 0.07 -0.04 1.67 1.48 2jacA1 ARG 45 HD2 -0.53 -0.03 0.02 -0.04 3.22 2.64 2jacA1 ARG 45 HD3 -1.67 0.01 0.02 -0.04 3.22 1.53 2jacA1 SER 46 H 0.01 0.05 -0.25 -0.55 8.46 7.72 2jacA1 SER 46 HA 0.02 0.09 0.41 -0.75 4.49 4.25 2jacA1 SER 46 HB2 0.02 0.04 0.10 -0.04 3.95 4.06 2jacA1 SER 46 HB3 0.00 -0.04 0.08 -0.04 3.93 3.93 2jacA1 LYS 47 H 0.08 0.50 -0.55 -0.55 8.42 7.89 2jacA1 LYS 47 HA 0.05 0.13 0.79 -0.75 4.32 4.54 2jacA1 LYS 47 HB2 0.08 0.15 0.00 -0.04 1.87 2.06 2jacA1 LYS 47 HB3 0.06 -0.08 0.13 -0.04 1.79 1.86 2jacA1 LYS 47 HG2 0.05 -0.15 -0.06 -0.04 1.46 1.25 2jacA1 LYS 47 HG3 0.05 0.14 0.07 -0.04 1.46 1.68 2jacA1 LYS 47 HD2 0.04 -0.03 0.09 -0.04 1.69 1.75 2jacA1 LYS 47 HD3 0.04 -0.01 -0.10 -0.04 1.68 1.57 2jacA1 LYS 47 HE2 0.03 -0.10 0.01 -0.04 2.99 2.89 2jacA1 LYS 47 HE3 0.03 0.27 0.10 -0.04 2.99 3.35 2jacA1 VAL 48 H 0.12 0.47 -0.17 -0.55 8.24 8.11 2jacA1 VAL 48 HA 0.08 0.31 1.13 -0.75 4.13 4.90 2jacA1 VAL 48 HB 0.34 0.01 0.00 -0.04 2.12 2.43 2jacA1 VAL 48 HG13 0.01 -0.05 -0.38 -0.04 0.97 0.51 2jacA1 VAL 48 HG23 0.08 0.01 -0.28 -0.04 0.95 0.72 2jacA1 LEU 49 H 0.06 0.71 0.29 -0.55 8.37 8.88 2jacA1 LEU 49 HA 0.03 0.14 0.84 -0.75 4.35 4.60 2jacA1 LEU 49 HB2 0.08 0.08 0.02 -0.04 1.64 1.77 2jacA1 LEU 49 HB3 0.10 0.01 0.20 -0.04 1.64 1.91 2jacA1 LEU 49 HG -0.05 -0.11 -0.34 -0.04 1.64 1.10 2jacA1 LEU 49 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2jacA1 LEU 49 HD23 0.17 0.00 -0.08 -0.04 0.89 0.94 2jacA1 VAL 50 H 0.00 0.26 0.07 -0.55 8.24 8.02 2jacA1 VAL 50 HA -0.14 0.26 0.99 -0.75 4.13 4.48 2jacA1 VAL 50 HB 0.04 0.00 0.09 -0.04 2.12 2.21 2jacA1 VAL 50 HG13 -0.01 -0.03 -0.25 -0.04 0.97 0.64 2jacA1 VAL 50 HG23 0.13 0.02 -0.21 -0.04 0.95 0.85 2jacA1 LEU 51 H -0.24 0.64 0.24 -0.55 8.37 8.47 2jacA1 LEU 51 HA -0.06 0.18 0.85 -0.75 4.35 4.57 2jacA1 LEU 51 HB2 -0.15 -0.06 0.16 -0.04 1.64 1.55 2jacA1 LEU 51 HB3 -0.05 -0.03 -0.07 -0.04 1.64 1.45 2jacA1 LEU 51 HG -0.24 0.06 -0.21 -0.04 1.64 1.21 2jacA1 LEU 51 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 2jacA1 LEU 51 HD23 -0.01 0.03 -0.19 -0.04 0.89 0.67 2jacA1 GLN 52 H -0.03 0.29 0.03 -0.55 8.47 8.21 2jacA1 GLN 52 HA -0.06 0.11 0.44 -0.75 4.36 4.09 2jacA1 GLN 52 HB2 -0.02 0.07 0.17 -0.04 2.15 2.34 2jacA1 GLN 52 HB3 -0.04 -0.17 0.04 -0.04 2.02 1.81 2jacA1 GLN 52 HG2 -0.01 0.12 -0.14 -0.04 2.40 2.32 2jacA1 GLN 52 HG3 -0.00 0.07 -0.04 -0.04 2.39 2.37 2jacA1 GLN 52 HE21 0.03 0.02 -0.23 -0.04 6.97 6.75 2jacA1 GLN 52 HE22 0.02 0.10 -0.16 -0.04 7.69 7.61 2jacA1 LEU 53 H -0.05 0.77 0.25 -0.55 8.37 8.80 2jacA1 LEU 53 HA -0.00 0.02 0.35 -0.75 4.35 3.97 2jacA1 LEU 53 HB2 -0.02 0.01 0.08 -0.04 1.64 1.67 2jacA1 LEU 53 HB3 0.01 -0.01 0.07 -0.04 1.64 1.67 2jacA1 LEU 53 HG -0.03 0.16 0.16 -0.04 1.64 1.90 2jacA1 LEU 53 HD13 0.03 0.03 -0.04 -0.04 0.93 0.91 2jacA1 LEU 53 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2jacA1 ASN 54 H -0.05 0.05 -0.10 -0.55 8.53 7.88 2jacA1 ASN 54 HA 0.04 0.15 0.45 -0.75 4.76 4.64 2jacA1 ASN 54 HB2 0.14 0.10 0.13 -0.04 2.88 3.20 2jacA1 ASN 54 HB3 0.01 -0.01 0.11 -0.04 2.79 2.86 2jacA1 ASN 54 HD21 0.03 -0.04 -0.01 -0.04 7.03 6.97 2jacA1 ASN 54 HD22 0.18 0.13 -0.04 -0.04 7.74 7.97 2jacA1 ASP 55 H -0.00 0.35 -0.48 -0.55 8.40 7.72 2jacA1 ASP 55 HA 0.03 0.22 0.86 -0.75 4.63 4.98 2jacA1 ASP 55 HB2 0.00 0.06 0.08 -0.04 2.71 2.82 2jacA1 ASP 55 HB3 0.01 0.02 0.18 -0.04 2.70 2.87 2jacA1 MET 56 H 0.02 0.41 -0.15 -0.55 8.47 8.20 2jacA1 MET 56 HA 0.02 0.23 1.01 -0.75 4.52 5.03 2jacA1 MET 56 HB2 0.02 -0.02 0.09 -0.04 2.15 2.20 2jacA1 MET 56 HB3 0.02 -0.11 0.00 -0.04 2.03 1.91 2jacA1 MET 56 HG2 0.01 0.07 -0.08 -0.04 2.63 2.59 2jacA1 MET 56 HG3 0.01 0.13 -0.26 -0.04 2.56 2.40 2jacA1 MET 56 HE3 0.02 0.01 -0.08 -0.04 2.10 2.01 2jacA1 LYS 57 H 0.03 0.22 0.16 -0.55 8.42 8.27 2jacA1 LYS 57 HA 0.02 0.14 0.40 -0.75 4.32 4.13 2jacA1 LYS 57 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 2jacA1 LYS 57 HB3 0.03 -0.05 0.15 -0.04 1.79 1.88 2jacA1 LYS 57 HG2 0.03 -0.02 -0.24 -0.04 1.46 1.18 2jacA1 LYS 57 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 2jacA1 LYS 57 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 2jacA1 LYS 57 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2jacA1 LYS 57 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2jacA1 LYS 57 HE3 0.02 0.02 -0.00 -0.04 2.99 2.98 2jacA1 GLU 58 H 0.04 0.10 -0.15 -0.55 8.60 8.04 2jacA1 GLU 58 HA 0.03 0.17 0.66 -0.75 4.29 4.41 2jacA1 GLU 58 HB2 0.06 0.03 0.06 -0.04 2.09 2.19 2jacA1 GLU 58 HB3 0.05 0.02 -0.00 -0.04 1.99 2.02 2jacA1 GLU 58 HG2 0.09 0.06 0.00 -0.04 2.34 2.45 2jacA1 GLU 58 HG3 0.05 -0.10 0.08 -0.04 2.34 2.33 2jacA1 GLY 59 H 0.03 0.52 -0.60 -0.55 8.43 7.83 2jacA1 GLY 59 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 2jacA1 GLY 59 HA3 0.02 0.45 0.41 -0.51 4.01 4.38 2jacA1 ALA 60 H 0.03 0.25 -0.16 -0.55 8.40 7.97 2jacA1 ALA 60 HA 0.03 0.07 0.41 -0.75 4.34 4.10 2jacA1 ALA 60 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 2jacA1 ASP 61 H 0.03 0.13 -0.20 -0.55 8.40 7.82 2jacA1 ASP 61 HA 0.03 0.07 0.42 -0.75 4.63 4.40 2jacA1 ASP 61 HB2 0.04 0.08 0.13 -0.04 2.71 2.92 2jacA1 ASP 61 HB3 0.04 -0.05 0.02 -0.04 2.70 2.67 2jacA1 ILE 62 H 0.03 0.63 -0.17 -0.55 8.25 8.19 2jacA1 ILE 62 HA 0.03 0.03 0.44 -0.75 4.18 3.93 2jacA1 ILE 62 HB 0.04 0.10 0.10 -0.04 1.89 2.09 2jacA1 ILE 62 HG12 -0.01 -0.00 -0.03 -0.04 1.49 1.41 2jacA1 ILE 62 HG13 0.03 0.11 -0.02 -0.04 1.21 1.29 2jacA1 ILE 62 HG23 0.08 -0.01 -0.12 -0.04 0.93 0.84 2jacA1 ILE 62 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.67 2jacA1 GLN 63 H 0.04 0.52 -0.09 -0.55 8.47 8.40 2jacA1 GLN 63 HA 0.07 0.03 0.39 -0.75 4.36 4.10 2jacA1 GLN 63 HB2 0.04 -0.03 0.08 -0.04 2.15 2.20 2jacA1 GLN 63 HB3 0.04 0.08 0.10 -0.04 2.02 2.21 2jacA1 GLN 63 HG2 0.05 0.04 -0.12 -0.04 2.40 2.32 2jacA1 GLN 63 HG3 0.06 -0.01 -0.05 -0.04 2.39 2.35 2jacA1 GLN 63 HE21 0.03 -0.14 -0.00 -0.04 6.97 6.81 2jacA1 GLN 63 HE22 0.04 0.39 -0.04 -0.04 7.69 8.04 2jacA1 ALA 64 H 0.05 0.41 -0.26 -0.55 8.40 8.05 2jacA1 ALA 64 HA 0.09 0.08 0.48 -0.75 4.34 4.23 2jacA1 ALA 64 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 2jacA1 ALA 65 H 0.05 0.51 -0.15 -0.55 8.40 8.26 2jacA1 ALA 65 HA 0.03 0.01 0.42 -0.75 4.34 4.04 2jacA1 ALA 65 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 2jacA1 LEU 66 H 0.06 0.55 -0.19 -0.55 8.37 8.24 2jacA1 LEU 66 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 2jacA1 LEU 66 HB2 0.10 0.17 0.12 -0.04 1.64 1.99 2jacA1 LEU 66 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.64 2jacA1 LEU 66 HG 0.07 0.09 0.04 -0.04 1.64 1.80 2jacA1 LEU 66 HD13 0.20 -0.03 -0.07 -0.04 0.93 0.99 2jacA1 LEU 66 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.89 2jacA1 TYR 67 H 0.16 0.37 -0.28 -0.55 8.29 8.00 2jacA1 TYR 67 HA -0.00 0.07 0.39 -0.75 4.56 4.26 2jacA1 TYR 67 HB2 0.01 0.07 0.07 -0.04 3.06 3.17 2jacA1 TYR 67 HB3 0.01 0.08 0.15 -0.04 2.98 3.18 2jacA1 TYR 67 HD2 0.00 0.02 -0.37 -0.04 7.15 6.76 2jacA1 TYR 67 HE2 0.00 0.02 -0.06 -0.04 6.85 6.78 2jacA1 GLU 68 H 0.07 0.45 -0.23 -0.55 8.60 8.35 2jacA1 GLU 68 HA -0.14 -0.00 0.38 -0.75 4.29 3.78 2jacA1 GLU 68 HB2 0.04 0.06 0.21 -0.04 2.09 2.37 2jacA1 GLU 68 HB3 -0.02 0.06 0.08 -0.04 1.99 2.06 2jacA1 GLU 68 HG2 0.01 -0.05 0.01 -0.04 2.34 2.27 2jacA1 GLU 68 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 2jacA1 ILE 69 H -0.06 0.40 -0.18 -0.55 8.25 7.86 2jacA1 ILE 69 HA -0.08 0.06 0.51 -0.75 4.18 3.92 2jacA1 ILE 69 HB -0.06 -0.01 0.16 -0.04 1.89 1.94 2jacA1 ILE 69 HG12 -0.06 -0.03 -0.01 -0.04 1.49 1.35 2jacA1 ILE 69 HG13 -0.05 0.12 0.03 -0.04 1.21 1.27 2jacA1 ILE 69 HG23 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2jacA1 ILE 69 HD13 -0.11 -0.02 -0.10 -0.04 0.88 0.61 2jacA1 ASN 70 H -0.13 0.59 0.11 -0.55 8.53 8.55 2jacA1 ASN 70 HA -0.15 0.25 0.99 -0.75 4.76 5.10 2jacA1 ASN 70 HB2 -0.63 -0.04 0.12 -0.04 2.88 2.29 2jacA1 ASN 70 HB3 -0.40 0.01 -0.04 -0.04 2.79 2.32 2jacA1 ASN 70 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2jacA1 ASN 70 HD22 -0.20 0.00 -0.05 -0.04 7.74 7.45 2jacA1 GLY 71 H -0.29 0.51 0.02 -0.55 8.43 8.12 2jacA1 GLY 71 HA2 -0.70 0.13 0.37 -0.51 4.01 3.30 2jacA1 GLY 71 HA3 -0.19 0.04 0.46 -0.51 4.01 3.81 2jacA1 GLN 72 H -0.03 0.08 -0.38 -0.55 8.47 7.59 2jacA1 GLN 72 HA 0.11 0.09 0.69 -0.75 4.36 4.49 2jacA1 GLN 72 HB2 0.14 0.07 -0.03 -0.04 2.15 2.30 2jacA1 GLN 72 HB3 0.10 0.02 -0.04 -0.04 2.02 2.06 2jacA1 GLN 72 HG2 0.08 -0.05 -0.12 -0.04 2.40 2.27 2jacA1 GLN 72 HG3 0.07 -0.05 0.06 -0.04 2.39 2.42 2jacA1 GLN 72 HE21 0.05 0.13 -0.10 -0.04 6.97 7.01 2jacA1 GLN 72 HE22 0.06 0.42 -0.14 -0.04 7.69 8.00 2jacA1 ARG 73 H 0.10 0.06 0.17 -0.55 8.46 8.24 2jacA1 ARG 73 HA 0.12 0.26 0.89 -0.75 4.34 4.85 2jacA1 ARG 73 HB2 0.03 -0.03 0.07 -0.04 1.90 1.92 2jacA1 ARG 73 HB3 -0.01 -0.03 0.04 -0.04 1.80 1.75 2jacA1 ARG 73 HG2 -0.09 0.06 -0.15 -0.04 1.67 1.45 2jacA1 ARG 73 HG3 0.08 0.08 -0.08 -0.04 1.67 1.71 2jacA1 ARG 73 HD2 -0.09 -0.02 -0.02 -0.04 3.22 3.05 2jacA1 ARG 73 HD3 -0.16 -0.03 -0.01 -0.04 3.22 2.97 2jacA1 THR 74 H 0.04 -0.01 0.03 -0.55 8.28 7.80 2jacA1 THR 74 HA 0.02 0.22 0.86 -0.75 4.39 4.74 2jacA1 THR 74 HB -0.04 0.05 0.10 -0.04 4.32 4.38 2jacA1 THR 74 HG23 -0.03 -0.00 -0.04 -0.04 1.22 1.11 2jacA1 VAL 75 H 0.01 0.15 0.15 -0.55 8.24 8.00 2jacA1 VAL 75 HA 0.02 0.20 0.52 -0.75 4.13 4.12 2jacA1 VAL 75 HB -0.02 0.02 -0.01 -0.04 2.12 2.07 2jacA1 VAL 75 HG13 0.01 0.02 -0.25 -0.04 0.97 0.71 2jacA1 VAL 75 HG23 -0.02 -0.03 -0.08 -0.04 0.95 0.77 2jacA1 PRO 76 HA -0.01 0.43 0.53 -0.51 4.44 4.89 2jacA1 PRO 76 HB2 -0.02 0.11 -0.07 -0.04 2.28 2.26 2jacA1 PRO 76 HB3 -0.02 -0.03 0.08 -0.04 2.02 2.01 2jacA1 PRO 76 HG2 -0.00 -0.11 0.05 -0.04 2.03 1.93 2jacA1 PRO 76 HG3 0.02 0.14 -0.05 -0.04 2.03 2.09 2jacA1 PRO 76 HD2 0.03 0.03 0.33 -0.04 3.68 4.03 2jacA1 PRO 76 HD3 0.06 -0.06 -0.04 -0.04 3.65 3.56 2jacA1 ASN 77 H 0.04 0.43 0.25 -0.55 8.53 8.71 2jacA1 ASN 77 HA 0.10 0.19 0.80 -0.75 4.76 5.09 2jacA1 ASN 77 HB2 0.13 0.08 0.02 -0.04 2.88 3.07 2jacA1 ASN 77 HB3 0.25 -0.11 0.22 -0.04 2.79 3.10 2jacA1 ASN 77 HD21 0.12 -0.01 -0.10 -0.04 7.03 7.01 2jacA1 ASN 77 HD22 0.15 0.03 -0.12 -0.04 7.74 7.75 2jacA1 ILE 78 H 0.01 0.77 0.28 -0.55 8.25 8.76 2jacA1 ILE 78 HA 0.17 0.39 1.11 -0.75 4.18 5.09 2jacA1 ILE 78 HB -0.06 -0.07 0.04 -0.04 1.89 1.76 2jacA1 ILE 78 HG12 -0.02 0.01 -0.13 -0.04 1.49 1.30 2jacA1 ILE 78 HG13 -0.01 -0.13 -0.23 -0.04 1.21 0.80 2jacA1 ILE 78 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 2jacA1 ILE 78 HD13 -0.05 0.00 -0.22 -0.04 0.88 0.57 2jacA1 TYR 79 H 0.33 0.65 0.44 -0.55 8.29 9.16 2jacA1 TYR 79 HA 0.09 0.19 0.93 -0.75 4.56 5.02 2jacA1 TYR 79 HB2 0.21 -0.03 0.10 -0.04 3.06 3.31 2jacA1 TYR 79 HB3 0.07 0.01 -0.18 -0.04 2.98 2.83 2jacA1 TYR 79 HD2 0.17 0.02 -0.55 -0.04 7.15 6.76 2jacA1 TYR 79 HE2 -0.00 0.02 -0.12 -0.04 6.85 6.70 2jacA1 ILE 80 H 0.10 0.71 0.20 -0.55 8.25 8.72 2jacA1 ILE 80 HA 0.09 0.27 1.11 -0.75 4.18 4.90 2jacA1 ILE 80 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 2jacA1 ILE 80 HG12 0.03 0.07 -0.04 -0.04 1.49 1.51 2jacA1 ILE 80 HG13 0.02 -0.15 -0.40 -0.04 1.21 0.63 2jacA1 ILE 80 HG23 0.03 0.02 -0.11 -0.04 0.93 0.82 2jacA1 ILE 80 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 2jacA1 ASN 81 H 0.08 1.04 0.38 -0.55 8.53 9.48 2jacA1 ASN 81 HA 0.05 0.09 0.40 -0.75 4.76 4.55 2jacA1 ASN 81 HB2 0.04 0.08 -0.22 -0.04 2.88 2.73 2jacA1 ASN 81 HB3 0.03 -0.04 0.30 -0.04 2.79 3.04 2jacA1 ASN 81 HD21 0.02 -0.02 -0.04 -0.04 7.03 6.95 2jacA1 ASN 81 HD22 0.02 0.06 0.01 -0.04 7.74 7.79 2jacA1 GLY 82 H 0.10 0.19 -0.22 -0.55 8.43 7.95 2jacA1 GLY 82 HA2 0.05 0.00 0.15 -0.51 4.01 3.70 2jacA1 GLY 82 HA3 0.05 0.09 0.33 -0.51 4.01 3.97 2jacA1 LYS 83 H 0.12 0.46 -0.77 -0.55 8.42 7.68 2jacA1 LYS 83 HA 0.11 0.10 0.76 -0.75 4.32 4.53 2jacA1 LYS 83 HB2 0.04 0.05 0.05 -0.04 1.87 1.97 2jacA1 LYS 83 HB3 0.04 0.12 0.12 -0.04 1.79 2.03 2jacA1 LYS 83 HG2 -0.01 0.08 -0.31 -0.04 1.46 1.17 2jacA1 LYS 83 HG3 0.02 -0.04 0.03 -0.04 1.46 1.43 2jacA1 LYS 83 HD2 0.01 0.00 -0.01 -0.04 1.69 1.65 2jacA1 LYS 83 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 2jacA1 LYS 83 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.95 2jacA1 LYS 83 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2jacA1 HIS 84 H 0.06 0.17 0.14 -0.55 8.41 8.23 2jacA1 HIS 84 HA -1.01 0.05 0.55 -0.75 4.63 3.47 2jacA1 HIS 84 HB2 -0.39 0.03 0.09 -0.04 3.26 2.95 2jacA1 HIS 84 HB3 -0.20 0.01 0.14 -0.04 3.20 3.11 2jacA1 HIS 84 HD2 -1.09 0.07 -0.05 -0.04 6.97 5.85 2jacA1 HIS 84 HE1 -0.08 -0.02 -0.07 -0.04 7.75 7.54 2jacA1 ILE 85 H -0.41 0.63 0.43 -0.55 8.25 8.35 2jacA1 ILE 85 HA -0.22 0.16 0.73 -0.75 4.18 4.09 2jacA1 ILE 85 HB -0.15 0.02 -0.03 -0.04 1.89 1.68 2jacA1 ILE 85 HG12 -0.06 -0.03 -0.12 -0.04 1.49 1.24 2jacA1 ILE 85 HG13 -0.08 0.00 -0.08 -0.04 1.21 1.01 2jacA1 ILE 85 HG23 -0.12 -0.03 -0.32 -0.04 0.93 0.43 2jacA1 ILE 85 HD13 -0.05 -0.03 -0.23 -0.04 0.88 0.52 2jacA1 GLY 86 H -0.48 0.37 0.28 -0.55 8.43 8.05 2jacA1 GLY 86 HA2 -0.43 0.05 0.30 -0.51 4.01 3.42 2jacA1 GLY 86 HA3 -0.28 0.15 0.98 -0.51 4.01 4.36 2jacA1 GLY 87 H -0.09 0.06 0.13 -0.55 8.43 7.98 2jacA1 GLY 87 HA2 -0.03 0.51 0.75 -0.51 4.01 4.72 2jacA1 GLY 87 HA3 -0.06 -0.02 0.36 -0.51 4.01 3.78 2jacA1 ASN 88 H -0.02 0.20 0.14 -0.55 8.53 8.31 2jacA1 ASN 88 HA -0.01 0.14 0.42 -0.75 4.76 4.56 2jacA1 ASN 88 HB2 0.08 0.13 0.19 -0.04 2.88 3.24 2jacA1 ASN 88 HB3 0.10 -0.05 0.16 -0.04 2.79 2.95 2jacA1 ASN 88 HD21 0.06 0.06 -0.09 -0.04 7.03 7.01 2jacA1 ASN 88 HD22 0.14 -0.02 -0.08 -0.04 7.74 7.73 2jacA1 ASP 89 H -0.03 0.10 -0.06 -0.55 8.40 7.86 2jacA1 ASP 89 HA -0.00 0.10 0.38 -0.75 4.63 4.35 2jacA1 ASP 89 HB2 -0.03 0.09 -0.01 -0.04 2.71 2.72 2jacA1 ASP 89 HB3 -0.02 0.04 0.09 -0.04 2.70 2.76 2jacA1 ASP 90 H -0.06 -0.01 -0.45 -0.55 8.40 7.34 2jacA1 ASP 90 HA -0.05 0.08 0.39 -0.75 4.63 4.29 2jacA1 ASP 90 HB2 -0.11 0.06 -0.09 -0.04 2.71 2.54 2jacA1 ASP 90 HB3 -0.11 0.27 -0.02 -0.04 2.70 2.80 2jacA1 LEU 91 H -0.05 0.41 -0.22 -0.55 8.37 7.96 2jacA1 LEU 91 HA -0.05 0.06 0.33 -0.75 4.35 3.93 2jacA1 LEU 91 HB2 -0.05 0.03 0.01 -0.04 1.64 1.59 2jacA1 LEU 91 HB3 -0.03 0.06 0.13 -0.04 1.64 1.76 2jacA1 LEU 91 HG -0.03 -0.02 -0.21 -0.04 1.64 1.34 2jacA1 LEU 91 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 2jacA1 LEU 91 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2jacA1 GLN 92 H -0.02 0.58 -0.12 -0.55 8.47 8.36 2jacA1 GLN 92 HA -0.01 0.04 0.40 -0.75 4.36 4.03 2jacA1 GLN 92 HB2 -0.00 0.07 0.07 -0.04 2.15 2.24 2jacA1 GLN 92 HB3 -0.00 -0.02 0.02 -0.04 2.02 1.98 2jacA1 GLN 92 HG2 0.00 0.26 -0.01 -0.04 2.40 2.62 2jacA1 GLN 92 HG3 0.01 -0.05 -0.05 -0.04 2.39 2.25 2jacA1 GLN 92 HE21 -0.01 0.03 -0.08 -0.04 6.97 6.88 2jacA1 GLN 92 HE22 0.00 -0.06 -0.09 -0.04 7.69 7.50 2jacA1 GLU 93 H -0.02 0.49 -0.26 -0.55 8.60 8.26 2jacA1 GLU 93 HA -0.01 0.01 0.44 -0.75 4.29 3.97 2jacA1 GLU 93 HB2 -0.02 -0.03 0.11 -0.04 2.09 2.11 2jacA1 GLU 93 HB3 -0.03 0.16 0.25 -0.04 1.99 2.32 2jacA1 GLU 93 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 2jacA1 GLU 93 HG3 -0.02 -0.03 -0.37 -0.04 2.34 1.88 2jacA1 LEU 94 H -0.03 0.55 -0.14 -0.55 8.37 8.21 2jacA1 LEU 94 HA -0.02 0.03 0.37 -0.75 4.35 3.97 2jacA1 LEU 94 HB2 -0.03 0.17 0.09 -0.04 1.64 1.83 2jacA1 LEU 94 HB3 -0.03 -0.13 -0.09 -0.04 1.64 1.35 2jacA1 LEU 94 HG -0.05 0.10 0.05 -0.04 1.64 1.70 2jacA1 LEU 94 HD13 -0.05 0.01 -0.06 -0.04 0.93 0.78 2jacA1 LEU 94 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 2jacA1 ARG 95 H -0.02 0.39 -0.40 -0.55 8.46 7.88 2jacA1 ARG 95 HA -0.01 -0.09 0.53 -0.75 4.34 4.02 2jacA1 ARG 95 HB2 -0.01 0.18 0.17 -0.04 1.90 2.20 2jacA1 ARG 95 HB3 -0.01 0.00 -0.01 -0.04 1.80 1.74 2jacA1 ARG 95 HG2 -0.01 -0.10 -0.00 -0.04 1.67 1.51 2jacA1 ARG 95 HG3 -0.02 0.13 0.00 -0.04 1.67 1.74 2jacA1 ARG 95 HD2 -0.01 0.01 -0.03 -0.04 3.22 3.15 2jacA1 ARG 95 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.10 2jacA1 GLU 96 H -0.01 0.44 -0.10 -0.55 8.60 8.39 2jacA1 GLU 96 HA -0.01 0.07 0.50 -0.75 4.29 4.10 2jacA1 GLU 96 HB2 -0.01 0.09 0.15 -0.04 2.09 2.28 2jacA1 GLU 96 HB3 -0.01 -0.04 0.09 -0.04 1.99 1.99 2jacA1 GLU 96 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 2jacA1 GLU 96 HG3 -0.01 0.30 0.15 -0.04 2.34 2.74 2jacA1 THR 97 H -0.01 0.32 -0.20 -0.55 8.28 7.84 2jacA1 THR 97 HA -0.01 0.14 0.66 -0.75 4.39 4.43 2jacA1 THR 97 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 2jacA1 THR 97 HG23 -0.01 0.03 -0.01 -0.04 1.22 1.19 2jacA1 GLY 98 H -0.01 0.22 -0.57 -0.55 8.43 7.52 2jacA1 GLY 98 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 2jacA1 GLY 98 HA3 -0.01 0.09 0.44 -0.51 4.01 4.02 2jacA1 GLU 99 H -0.01 0.49 0.03 -0.55 8.60 8.56 2jacA1 GLU 99 HA -0.01 0.21 0.90 -0.75 4.29 4.64 2jacA1 GLU 99 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 2jacA1 GLU 99 HB3 -0.01 -0.01 0.08 -0.04 1.99 2.01 2jacA1 GLU 99 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.23 2jacA1 GLU 99 HG3 -0.01 0.10 -0.37 -0.04 2.34 2.02 2jacA1 LEU 100 H -0.01 0.26 -0.05 -0.55 8.37 8.02 2jacA1 LEU 100 HA -0.02 0.14 0.45 -0.75 4.35 4.17 2jacA1 LEU 100 HB2 -0.02 -0.04 -0.20 -0.04 1.64 1.34 2jacA1 LEU 100 HB3 -0.01 0.01 -0.04 -0.04 1.64 1.56 2jacA1 LEU 100 HG -0.01 0.01 -0.22 -0.04 1.64 1.37 2jacA1 LEU 100 HD13 -0.02 0.01 -0.03 -0.04 0.93 0.84 2jacA1 LEU 100 HD23 -0.02 0.03 -0.09 -0.04 0.89 0.77 2jacA1 GLU 101 H -0.01 0.13 -0.18 -0.55 8.60 8.00 2jacA1 GLU 101 HA -0.00 0.08 0.31 -0.75 4.29 3.92 2jacA1 GLU 101 HB2 -0.00 0.05 0.01 -0.04 2.09 2.11 2jacA1 GLU 101 HB3 0.00 0.05 -0.05 -0.04 1.99 1.94 2jacA1 GLU 101 HG2 -0.00 -0.07 0.03 -0.04 2.34 2.25 2jacA1 GLU 101 HG3 -0.00 0.05 0.01 -0.04 2.34 2.36 2jacA1 GLU 102 H -0.00 0.17 -0.36 -0.55 8.60 7.86 2jacA1 GLU 102 HA 0.00 0.05 0.40 -0.75 4.29 3.99 2jacA1 GLU 102 HB2 0.00 0.00 0.07 -0.04 2.09 2.12 2jacA1 GLU 102 HB3 -0.00 -0.01 0.08 -0.04 1.99 2.02 2jacA1 GLU 102 HG2 -0.00 0.19 0.03 -0.04 2.34 2.52 2jacA1 GLU 102 HG3 -0.00 0.03 -0.17 -0.04 2.34 2.16 2jacA1 LEU 103 H -0.00 0.27 -0.38 -0.55 8.37 7.70 2jacA1 LEU 103 HA 0.00 0.09 0.53 -0.75 4.35 4.22 2jacA1 LEU 103 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 2jacA1 LEU 103 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 2jacA1 LEU 103 HG -0.01 0.19 0.10 -0.04 1.64 1.87 2jacA1 LEU 103 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2jacA1 LEU 103 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.80 2jacA1 LEU 104 H 0.00 0.34 -0.12 -0.55 8.37 8.04 2jacA1 LEU 104 HA 0.01 0.12 0.60 -0.75 4.35 4.32 2jacA1 LEU 104 HB2 0.00 0.04 0.03 -0.04 1.64 1.67 2jacA1 LEU 104 HB3 0.01 -0.02 0.01 -0.04 1.64 1.59 2jacA1 LEU 104 HG -0.00 0.05 -0.09 -0.04 1.64 1.56 2jacA1 LEU 104 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2jacA1 LEU 104 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.75 2jacA1 GLU 105 H 0.01 0.36 -0.21 -0.55 8.60 8.21 2jacA1 GLU 105 HA 0.01 -0.04 0.35 -0.75 4.29 3.85 2jacA1 GLU 105 HB2 0.01 0.17 0.13 -0.04 2.09 2.36 2jacA1 GLU 105 HB3 0.01 -0.04 -0.03 -0.04 1.99 1.89 2jacA1 GLU 105 HG2 0.01 -0.07 0.03 -0.04 2.34 2.27 2jacA1 GLU 105 HG3 0.00 0.20 0.03 -0.04 2.34 2.53 2jacA1 PRO 106 HA 0.01 0.04 0.39 -0.51 4.44 4.37 2jacA1 PRO 106 HB2 0.02 0.01 0.01 -0.04 2.28 2.27 2jacA1 PRO 106 HB3 0.01 -0.04 0.09 -0.04 2.02 2.04 2jacA1 PRO 106 HG2 0.02 0.09 -0.06 -0.04 2.03 2.04 2jacA1 PRO 106 HG3 0.01 0.02 0.03 -0.04 2.03 2.06 2jacA1 PRO 106 HD2 0.01 0.08 -0.42 -0.04 3.68 3.31 2jacA1 PRO 106 HD3 0.01 0.08 0.07 -0.04 3.65 3.77 2jacA1 ILE 107 H 0.02 0.27 -0.61 -0.55 8.25 7.38 2jacA1 ILE 107 HA 0.02 0.07 0.71 -0.75 4.18 4.23 2jacA1 ILE 107 HB 0.02 0.09 0.10 -0.04 1.89 2.06 2jacA1 ILE 107 HG12 0.03 -0.04 -0.01 -0.04 1.49 1.43 2jacA1 ILE 107 HG13 0.02 0.02 -0.06 -0.04 1.21 1.15 2jacA1 ILE 107 HG23 0.03 -0.03 -0.07 -0.04 0.93 0.82 2jacA1 ILE 107 HD13 0.03 -0.02 -0.05 -0.04 0.88 0.80 2jacA1 LEU 108 H 0.02 0.47 0.01 -0.55 8.37 8.31 2jacA1 LEU 108 HA 0.02 0.13 0.58 -0.75 4.35 4.33 2jacA1 LEU 108 HB2 0.01 0.02 0.04 -0.04 1.64 1.67 2jacA1 LEU 108 HB3 0.02 -0.04 0.05 -0.04 1.64 1.62 2jacA1 LEU 108 HG 0.02 0.02 -0.09 -0.04 1.64 1.55 2jacA1 LEU 108 HD13 0.01 -0.02 -0.07 -0.04 0.93 0.81 2jacA1 LEU 108 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78