============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 49 1.000 13.319 -8.702 -2.176 -99.200 -91.000 TYR 75 0.840 18.967 2.136 -3.389 -99.200 -91.000 HIS 87 0.900 18.646 -2.932 -0.480 -99.200 -91.000 PHE 115 1.000 -6.776 16.463 -1.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jxnA19 MET 1 HA -0.02 0.02 0.20 -0.75 4.52 3.97 2jxnA19 MET 1 HB2 -0.01 -0.05 -0.01 -0.04 2.15 2.03 2jxnA19 MET 1 HB3 -0.01 0.00 0.02 -0.04 2.03 2.00 2jxnA19 MET 1 HG2 -0.01 0.01 0.03 -0.04 2.63 2.62 2jxnA19 MET 1 HG3 -0.02 0.04 0.06 -0.04 2.56 2.60 2jxnA19 MET 1 HE3 -0.01 0.00 0.01 -0.04 2.10 2.06 2jxnA19 ASP 2 H -0.02 0.23 -0.00 -0.55 8.40 8.06 2jxnA19 ASP 2 HA -0.02 0.15 0.67 -0.75 4.63 4.68 2jxnA19 ASP 2 HB2 -0.01 0.12 -0.20 -0.04 2.71 2.58 2jxnA19 ASP 2 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 2jxnA19 PRO 3 HA -0.02 0.06 0.44 -0.51 4.44 4.41 2jxnA19 PRO 3 HB2 -0.03 0.00 0.07 -0.04 2.28 2.29 2jxnA19 PRO 3 HB3 -0.02 0.09 0.11 -0.04 2.02 2.15 2jxnA19 PRO 3 HG2 -0.03 0.02 -0.07 -0.04 2.03 1.91 2jxnA19 PRO 3 HG3 -0.03 0.17 0.01 -0.04 2.03 2.14 2jxnA19 PRO 3 HD2 -0.03 0.17 -0.06 -0.04 3.68 3.72 2jxnA19 PRO 3 HD3 -0.02 0.26 0.00 -0.04 3.65 3.85 2jxnA19 GLU 4 H -0.02 0.11 -0.89 -0.55 8.60 7.25 2jxnA19 GLU 4 HA -0.02 0.11 0.39 -0.75 4.29 4.02 2jxnA19 GLU 4 HB2 -0.01 0.01 0.04 -0.04 2.09 2.09 2jxnA19 GLU 4 HB3 -0.01 0.04 -0.01 -0.04 1.99 1.96 2jxnA19 GLU 4 HG2 -0.02 -0.04 -0.04 -0.04 2.34 2.20 2jxnA19 GLU 4 HG3 -0.02 0.06 -0.00 -0.04 2.34 2.34 2jxnA19 LEU 5 H -0.01 0.29 -0.06 -0.55 8.37 8.04 2jxnA19 LEU 5 HA -0.01 0.12 0.50 -0.75 4.35 4.21 2jxnA19 LEU 5 HB2 -0.01 0.05 0.12 -0.04 1.64 1.76 2jxnA19 LEU 5 HB3 -0.01 0.03 0.03 -0.04 1.64 1.65 2jxnA19 LEU 5 HG -0.01 -0.09 0.03 -0.04 1.64 1.53 2jxnA19 LEU 5 HD13 -0.01 0.03 0.05 -0.04 0.93 0.97 2jxnA19 LEU 5 HD23 -0.01 0.01 0.01 -0.04 0.89 0.87 2jxnA19 GLN 6 H -0.01 0.15 -0.15 -0.55 8.47 7.91 2jxnA19 GLN 6 HA -0.01 0.06 0.38 -0.75 4.36 4.04 2jxnA19 GLN 6 HB2 -0.01 0.01 0.12 -0.04 2.15 2.22 2jxnA19 GLN 6 HB3 -0.01 0.03 -0.02 -0.04 2.02 1.98 2jxnA19 GLN 6 HG2 -0.01 -0.04 0.03 -0.04 2.40 2.34 2jxnA19 GLN 6 HG3 -0.01 0.05 0.02 -0.04 2.39 2.41 2jxnA19 GLN 6 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2jxnA19 GLN 6 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 2jxnA19 CYS 7 H -0.01 0.40 -0.47 -0.55 8.50 7.87 2jxnA19 CYS 7 HA -0.01 0.01 0.35 -0.75 4.58 4.18 2jxnA19 CYS 7 HB2 -0.01 0.20 0.20 -0.04 2.97 3.32 2jxnA19 CYS 7 HB3 -0.01 0.02 0.01 -0.04 2.97 2.95 2jxnA19 ILE 8 H -0.01 0.35 -0.23 -0.55 8.25 7.81 2jxnA19 ILE 8 HA -0.00 0.06 0.47 -0.75 4.18 3.95 2jxnA19 ILE 8 HB -0.00 0.12 0.15 -0.04 1.89 2.12 2jxnA19 ILE 8 HG12 -0.00 -0.02 0.03 -0.04 1.49 1.47 2jxnA19 ILE 8 HG13 -0.00 0.07 0.11 -0.04 1.21 1.34 2jxnA19 ILE 8 HG23 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2jxnA19 ILE 8 HD13 -0.00 -0.00 0.03 -0.04 0.88 0.86 2jxnA19 ARG 9 H -0.01 0.44 -0.10 -0.55 8.46 8.24 2jxnA19 ARG 9 HA -0.00 0.02 0.43 -0.75 4.34 4.04 2jxnA19 ARG 9 HB2 -0.01 0.05 0.13 -0.04 1.90 2.04 2jxnA19 ARG 9 HB3 -0.00 -0.01 0.05 -0.04 1.80 1.79 2jxnA19 ARG 9 HG2 -0.00 -0.02 0.06 -0.04 1.67 1.67 2jxnA19 ARG 9 HG3 -0.00 -0.04 -0.07 -0.04 1.67 1.52 2jxnA19 ARG 9 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2jxnA19 ARG 9 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 2jxnA19 GLU 10 H -0.01 0.65 -0.28 -0.55 8.60 8.42 2jxnA19 GLU 10 HA -0.00 0.03 0.48 -0.75 4.29 4.04 2jxnA19 GLU 10 HB2 -0.01 0.16 0.17 -0.04 2.09 2.37 2jxnA19 GLU 10 HB3 -0.01 -0.05 -0.01 -0.04 1.99 1.88 2jxnA19 GLU 10 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2jxnA19 GLU 10 HG3 -0.01 0.03 -0.00 -0.04 2.34 2.32 2jxnA19 CYS 11 H -0.00 0.37 -0.19 -0.55 8.50 8.13 2jxnA19 CYS 11 HA -0.00 0.10 0.66 -0.75 4.58 4.58 2jxnA19 CYS 11 HB2 -0.00 0.15 0.21 -0.04 2.97 3.28 2jxnA19 CYS 11 HB3 -0.00 -0.01 -0.03 -0.04 2.97 2.89 2jxnA19 ARG 12 H -0.00 0.74 0.05 -0.55 8.46 8.70 2jxnA19 ARG 12 HA 0.00 0.01 0.39 -0.75 4.34 3.99 2jxnA19 ARG 12 HB2 -0.00 0.10 0.19 -0.04 1.90 2.15 2jxnA19 ARG 12 HB3 -0.00 -0.03 -0.03 -0.04 1.80 1.70 2jxnA19 ARG 12 HG2 -0.00 0.00 0.04 -0.04 1.67 1.67 2jxnA19 ARG 12 HG3 -0.00 -0.04 -0.04 -0.04 1.67 1.54 2jxnA19 ARG 12 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 2jxnA19 ARG 12 HD3 0.00 -0.05 0.06 -0.04 3.22 3.19 2jxnA19 LEU 13 H -0.00 0.32 -0.46 -0.55 8.37 7.69 2jxnA19 LEU 13 HA -0.00 0.03 0.42 -0.75 4.35 4.04 2jxnA19 LEU 13 HB2 -0.00 0.15 0.12 -0.04 1.64 1.87 2jxnA19 LEU 13 HB3 -0.00 0.00 -0.06 -0.04 1.64 1.54 2jxnA19 LEU 13 HG -0.00 -0.03 0.03 -0.04 1.64 1.60 2jxnA19 LEU 13 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 2jxnA19 LEU 13 HD23 -0.00 0.01 0.02 -0.04 0.89 0.88 2jxnA19 ALA 14 H -0.00 0.21 -0.22 -0.55 8.40 7.85 2jxnA19 ALA 14 HA 0.00 0.02 0.39 -0.75 4.34 4.00 2jxnA19 ALA 14 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2jxnA19 GLN 15 H 0.00 0.31 -0.41 -0.55 8.47 7.82 2jxnA19 GLN 15 HA 0.00 0.02 0.53 -0.75 4.36 4.16 2jxnA19 GLN 15 HB2 0.00 -0.02 0.14 -0.04 2.15 2.23 2jxnA19 GLN 15 HB3 0.00 -0.05 -0.08 -0.04 2.02 1.85 2jxnA19 GLN 15 HG2 0.00 0.05 -0.03 -0.04 2.40 2.38 2jxnA19 GLN 15 HG3 0.00 -0.10 -0.08 -0.04 2.39 2.17 2jxnA19 GLN 15 HE21 0.00 0.02 -0.10 -0.04 6.97 6.85 2jxnA19 GLN 15 HE22 0.00 -0.05 -0.01 -0.04 7.69 7.59 2jxnA19 LEU 16 H 0.00 0.72 0.06 -0.55 8.37 8.61 2jxnA19 LEU 16 HA 0.00 -0.07 0.45 -0.75 4.35 3.97 2jxnA19 LEU 16 HB2 0.00 0.12 -0.39 -0.04 1.64 1.33 2jxnA19 LEU 16 HB3 0.00 0.02 0.19 -0.04 1.64 1.80 2jxnA19 LEU 16 HG 0.00 -0.01 0.07 -0.04 1.64 1.66 2jxnA19 LEU 16 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2jxnA19 LEU 16 HD23 0.00 -0.04 -0.08 -0.04 0.89 0.73 2jxnA19 LYS 17 H 0.00 0.13 0.16 -0.55 8.42 8.15 2jxnA19 LYS 17 HA 0.00 0.25 0.84 -0.75 4.32 4.66 2jxnA19 LYS 17 HB2 0.00 0.01 0.01 -0.04 1.87 1.85 2jxnA19 LYS 17 HB3 0.00 -0.26 0.15 -0.04 1.79 1.64 2jxnA19 LYS 17 HG2 0.00 0.01 -0.03 -0.04 1.46 1.40 2jxnA19 LYS 17 HG3 0.00 0.12 -0.66 -0.04 1.46 0.89 2jxnA19 LYS 17 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 2jxnA19 LYS 17 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 2jxnA19 LYS 17 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2jxnA19 LYS 17 HE3 0.00 0.07 -0.09 -0.04 2.99 2.93 2jxnA19 ASN 18 H 0.00 -0.02 0.20 -0.55 8.53 8.17 2jxnA19 ASN 18 HA 0.00 0.17 0.62 -0.75 4.76 4.80 2jxnA19 ASN 18 HB2 0.00 -0.01 0.14 -0.04 2.88 2.98 2jxnA19 ASN 18 HB3 0.00 0.11 -0.14 -0.04 2.79 2.72 2jxnA19 ASN 18 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.92 2jxnA19 ASN 18 HD22 0.00 0.01 -0.06 -0.04 7.74 7.66 2jxnA19 ASN 19 H 0.00 -0.13 0.16 -0.55 8.53 8.02 2jxnA19 ASN 19 HA -0.00 0.09 0.44 -0.75 4.76 4.54 2jxnA19 ASN 19 HB2 0.00 -0.01 0.09 -0.04 2.88 2.92 2jxnA19 ASN 19 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.72 2jxnA19 ASN 19 HD21 -0.00 0.02 0.01 -0.04 7.03 7.02 2jxnA19 ASN 19 HD22 -0.00 0.04 0.02 -0.04 7.74 7.77 2jxnA19 SER 20 H -0.00 -0.10 0.23 -0.55 8.46 8.03 2jxnA19 SER 20 HA -0.00 0.11 0.48 -0.75 4.49 4.33 2jxnA19 SER 20 HB2 -0.00 0.16 -0.05 -0.04 3.95 4.02 2jxnA19 SER 20 HB3 -0.00 -0.01 -0.08 -0.04 3.93 3.80 2jxnA19 GLY 21 H -0.00 -0.14 0.15 -0.55 8.43 7.89 2jxnA19 GLY 21 HA2 -0.00 0.17 0.87 -0.51 4.01 4.55 2jxnA19 GLY 21 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 2jxnA19 GLY 22 H -0.00 0.17 -0.01 -0.55 8.43 8.04 2jxnA19 GLY 22 HA2 -0.00 0.22 0.67 -0.51 4.01 4.39 2jxnA19 GLY 22 HA3 -0.00 -0.08 0.31 -0.51 4.01 3.73 2jxnA19 THR 23 H -0.00 0.09 0.07 -0.55 8.28 7.89 2jxnA19 THR 23 HA -0.00 -0.04 0.42 -0.75 4.39 4.01 2jxnA19 THR 23 HB -0.00 0.15 0.16 -0.04 4.32 4.59 2jxnA19 THR 23 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.19 2jxnA19 ASN 24 H -0.00 0.10 0.11 -0.55 8.53 8.20 2jxnA19 ASN 24 HA -0.01 -0.00 0.29 -0.75 4.76 4.29 2jxnA19 ASN 24 HB2 -0.01 -0.01 0.16 -0.04 2.88 2.99 2jxnA19 ASN 24 HB3 -0.00 -0.05 -0.01 -0.04 2.79 2.69 2jxnA19 ASN 24 HD21 -0.01 -0.08 0.15 -0.04 7.03 7.05 2jxnA19 ASN 24 HD22 -0.01 -0.00 -0.01 -0.04 7.74 7.68 2jxnA19 GLY 25 H -0.01 -0.02 -0.60 -0.55 8.43 7.26 2jxnA19 GLY 25 HA2 -0.01 0.12 0.81 -0.51 4.01 4.42 2jxnA19 GLY 25 HA3 -0.01 0.10 0.10 -0.51 4.01 3.69 2jxnA19 ASP 26 H -0.02 0.15 0.09 -0.55 8.40 8.07 2jxnA19 ASP 26 HA -0.02 0.08 0.51 -0.75 4.63 4.45 2jxnA19 ASP 26 HB2 -0.04 -0.03 -0.01 -0.04 2.71 2.58 2jxnA19 ASP 26 HB3 -0.05 0.03 0.05 -0.04 2.70 2.69 2jxnA19 ARG 27 H -0.01 0.16 0.01 -0.55 8.46 8.07 2jxnA19 ARG 27 HA -0.00 0.05 0.49 -0.75 4.34 4.12 2jxnA19 ARG 27 HB2 -0.00 0.11 -0.30 -0.04 1.90 1.67 2jxnA19 ARG 27 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2jxnA19 ARG 27 HG2 0.00 0.01 -0.15 -0.04 1.67 1.49 2jxnA19 ARG 27 HG3 -0.00 0.00 -0.01 -0.04 1.67 1.62 2jxnA19 ARG 27 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 2jxnA19 ARG 27 HD3 0.01 0.04 0.01 -0.04 3.22 3.23 2jxnA19 ASN 28 H 0.00 0.06 0.01 -0.55 8.53 8.05 2jxnA19 ASN 28 HA 0.02 0.22 0.84 -0.75 4.76 5.08 2jxnA19 ASN 28 HB2 0.04 0.01 0.02 -0.04 2.88 2.91 2jxnA19 ASN 28 HB3 0.02 -0.13 0.19 -0.04 2.79 2.82 2jxnA19 ASN 28 HD21 0.04 -0.00 0.02 -0.04 7.03 7.05 2jxnA19 ASN 28 HD22 0.05 -0.03 -0.06 -0.04 7.74 7.66 2jxnA19 SER 29 H 0.01 -0.02 0.11 -0.55 8.46 8.02 2jxnA19 SER 29 HA 0.01 0.04 0.31 -0.75 4.49 4.10 2jxnA19 SER 29 HB2 0.01 0.02 0.18 -0.04 3.95 4.12 2jxnA19 SER 29 HB3 0.01 -0.07 -0.04 -0.04 3.93 3.78 2jxnA19 GLY 30 H 0.01 0.06 0.20 -0.55 8.43 8.15 2jxnA19 GLY 30 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2jxnA19 GLY 30 HA3 0.01 0.17 0.85 -0.51 4.01 4.53 2jxnA19 ALA 31 H 0.01 0.08 0.11 -0.55 8.40 8.05 2jxnA19 ALA 31 HA 0.01 -0.02 0.33 -0.75 4.34 3.90 2jxnA19 ALA 31 HB3 0.01 0.04 -0.10 -0.04 1.41 1.32 2jxnA19 ASN 32 H 0.01 -0.00 0.07 -0.55 8.53 8.06 2jxnA19 ASN 32 HA 0.01 0.19 0.60 -0.75 4.76 4.80 2jxnA19 ASN 32 HB2 0.00 0.06 -0.36 -0.04 2.88 2.54 2jxnA19 ASN 32 HB3 0.00 -0.10 -0.04 -0.04 2.79 2.61 2jxnA19 ASN 32 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 2jxnA19 ASN 32 HD22 0.00 -0.02 0.00 -0.04 7.74 7.69 2jxnA19 ASN 33 H 0.01 0.01 0.00 -0.55 8.53 8.00 2jxnA19 ASN 33 HA 0.00 0.21 0.65 -0.75 4.76 4.87 2jxnA19 ASN 33 HB2 0.00 -0.00 0.15 -0.04 2.88 2.99 2jxnA19 ASN 33 HB3 0.00 0.17 0.01 -0.04 2.79 2.93 2jxnA19 ASN 33 HD21 0.00 0.10 -0.12 -0.04 7.03 6.98 2jxnA19 ASN 33 HD22 0.00 0.05 -0.05 -0.04 7.74 7.69 2jxnA19 GLY 34 H 0.00 0.02 0.15 -0.55 8.43 8.06 2jxnA19 GLY 34 HA2 0.00 0.21 0.89 -0.51 4.01 4.60 2jxnA19 GLY 34 HA3 0.00 0.05 0.34 -0.51 4.01 3.90 2jxnA19 GLY 35 H 0.00 -0.03 0.18 -0.55 8.43 8.04 2jxnA19 GLY 35 HA2 0.00 0.01 0.34 -0.51 4.01 3.86 2jxnA19 GLY 35 HA3 0.00 0.13 0.47 -0.51 4.01 4.10 2jxnA19 GLY 36 H 0.00 0.22 0.15 -0.55 8.43 8.26 2jxnA19 GLY 36 HA2 0.00 0.09 0.31 -0.51 4.01 3.90 2jxnA19 GLY 36 HA3 0.00 0.01 0.67 -0.51 4.01 4.19 2jxnA19 GLU 37 H 0.00 0.05 0.07 -0.55 8.60 8.17 2jxnA19 GLU 37 HA 0.00 -0.10 0.42 -0.75 4.29 3.86 2jxnA19 GLU 37 HB2 0.00 -0.12 -0.30 -0.04 2.09 1.62 2jxnA19 GLU 37 HB3 0.00 0.24 0.35 -0.04 1.99 2.54 2jxnA19 GLU 37 HG2 0.00 -0.07 0.14 -0.04 2.34 2.37 2jxnA19 GLU 37 HG3 0.00 -0.08 0.06 -0.04 2.34 2.28 2jxnA19 ASN 38 H 0.00 0.01 0.15 -0.55 8.53 8.14 2jxnA19 ASN 38 HA 0.01 0.11 0.51 -0.75 4.76 4.63 2jxnA19 ASN 38 HB2 0.00 -0.01 0.11 -0.04 2.88 2.95 2jxnA19 ASN 38 HB3 0.01 -0.08 0.14 -0.04 2.79 2.82 2jxnA19 ASN 38 HD21 0.01 -0.02 0.06 -0.04 7.03 7.03 2jxnA19 ASN 38 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 2jxnA19 SER 39 H 0.01 0.01 0.10 -0.55 8.46 8.03 2jxnA19 SER 39 HA 0.01 -0.07 0.37 -0.75 4.49 4.04 2jxnA19 SER 39 HB2 0.01 -0.08 -0.25 -0.04 3.95 3.59 2jxnA19 SER 39 HB3 0.01 0.19 0.04 -0.04 3.93 4.13 2jxnA19 ALA 40 H 0.01 -0.01 0.00 -0.55 8.40 7.86 2jxnA19 ALA 40 HA 0.01 0.09 0.33 -0.75 4.34 4.01 2jxnA19 ALA 40 HB3 0.01 0.03 0.01 -0.04 1.41 1.42 2jxnA19 PRO 41 HA 0.01 -0.01 0.34 -0.51 4.44 4.27 2jxnA19 PRO 41 HB2 0.00 0.09 0.14 -0.04 2.28 2.47 2jxnA19 PRO 41 HB3 0.00 0.03 0.18 -0.04 2.02 2.19 2jxnA19 PRO 41 HG2 0.00 0.11 0.07 -0.04 2.03 2.18 2jxnA19 PRO 41 HG3 0.01 0.02 0.10 -0.04 2.03 2.11 2jxnA19 PRO 41 HD2 0.00 0.23 0.08 -0.04 3.68 3.96 2jxnA19 PRO 41 HD3 0.01 0.03 0.16 -0.04 3.65 3.80 2jxnA19 VAL 42 H 0.00 0.14 0.13 -0.55 8.24 7.96 2jxnA19 VAL 42 HA -0.01 0.01 0.35 -0.75 4.13 3.72 2jxnA19 VAL 42 HB -0.00 0.06 0.17 -0.04 2.12 2.30 2jxnA19 VAL 42 HG13 -0.00 0.01 0.05 -0.04 0.97 0.99 2jxnA19 VAL 42 HG23 0.00 0.06 -0.34 -0.04 0.95 0.63 2jxnA19 GLY 43 H -0.00 -0.10 -0.18 -0.55 8.43 7.61 2jxnA19 GLY 43 HA2 -0.00 -0.00 0.35 -0.51 4.01 3.85 2jxnA19 GLY 43 HA3 0.00 0.38 0.75 -0.51 4.01 4.63 2jxnA19 ALA 44 H 0.01 0.59 -0.04 -0.55 8.40 8.42 2jxnA19 ALA 44 HA 0.03 0.08 0.34 -0.75 4.34 4.05 2jxnA19 ALA 44 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 2jxnA19 ALA 45 H 0.01 -0.09 -0.63 -0.55 8.40 7.15 2jxnA19 ALA 45 HA 0.06 0.13 0.41 -0.75 4.34 4.18 2jxnA19 ALA 45 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 2jxnA19 ILE 46 H 0.00 0.43 -0.11 -0.55 8.25 8.02 2jxnA19 ILE 46 HA -0.09 0.16 0.83 -0.75 4.18 4.32 2jxnA19 ILE 46 HB -0.03 0.00 -0.01 -0.04 1.89 1.82 2jxnA19 ILE 46 HG12 -0.02 -0.16 0.12 -0.04 1.49 1.39 2jxnA19 ILE 46 HG13 0.01 0.12 0.05 -0.04 1.21 1.34 2jxnA19 ILE 46 HG23 -0.15 -0.01 -0.11 -0.04 0.93 0.62 2jxnA19 ILE 46 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2jxnA19 ALA 47 H 0.05 0.72 0.12 -0.55 8.40 8.74 2jxnA19 ALA 47 HA 0.06 0.08 0.37 -0.75 4.34 4.10 2jxnA19 ALA 47 HB3 0.04 0.03 -0.07 -0.04 1.41 1.37 2jxnA19 ASN 48 H 0.14 0.22 -0.51 -0.55 8.53 7.83 2jxnA19 ASN 48 HA 0.06 0.15 0.52 -0.75 4.76 4.73 2jxnA19 ASN 48 HB2 0.13 0.27 0.07 -0.04 2.88 3.31 2jxnA19 ASN 48 HB3 0.10 -0.02 -0.09 -0.04 2.79 2.74 2jxnA19 ASN 48 HD21 0.05 0.08 0.01 -0.04 7.03 7.13 2jxnA19 ASN 48 HD22 0.03 -0.04 -0.01 -0.04 7.74 7.68 2jxnA19 PHE 49 H 0.33 0.23 -0.62 -0.55 8.34 7.72 2jxnA19 PHE 49 HA 0.03 0.07 0.49 -0.75 4.62 4.46 2jxnA19 PHE 49 HB2 0.03 0.21 0.18 -0.04 3.15 3.53 2jxnA19 PHE 49 HB3 0.05 -0.18 0.22 -0.04 3.06 3.11 2jxnA19 PHE 49 HD2 0.06 -0.06 0.05 -0.04 7.28 7.28 2jxnA19 PHE 49 HE2 0.05 -0.10 0.02 -0.04 7.38 7.31 2jxnA19 PHE 49 HZ 0.03 0.00 0.05 -0.04 7.32 7.36 2jxnA19 LEU 50 H 0.09 0.21 -1.14 -0.55 8.37 6.99 2jxnA19 LEU 50 HA 0.07 0.17 0.73 -0.75 4.35 4.56 2jxnA19 LEU 50 HB2 0.06 0.14 0.01 -0.04 1.64 1.82 2jxnA19 LEU 50 HB3 0.04 -0.04 -0.11 -0.04 1.64 1.49 2jxnA19 LEU 50 HG 0.11 0.09 -0.31 -0.04 1.64 1.48 2jxnA19 LEU 50 HD13 0.07 0.05 -0.12 -0.04 0.93 0.89 2jxnA19 LEU 50 HD23 0.05 -0.03 -0.13 -0.04 0.89 0.75 2jxnA19 GLU 51 H 0.01 0.42 0.02 -0.55 8.60 8.50 2jxnA19 GLU 51 HA -0.01 0.16 0.34 -0.75 4.29 4.03 2jxnA19 GLU 51 HB2 0.00 -0.22 0.15 -0.04 2.09 1.98 2jxnA19 GLU 51 HB3 -0.01 -0.06 0.12 -0.04 1.99 2.00 2jxnA19 GLU 51 HG2 -0.03 0.14 0.07 -0.04 2.34 2.48 2jxnA19 GLU 51 HG3 -0.02 -0.03 0.14 -0.04 2.34 2.39 2jxnA19 PRO 52 HA 0.01 0.19 0.42 -0.51 4.44 4.54 2jxnA19 PRO 52 HB2 -0.00 -0.02 0.09 -0.04 2.28 2.31 2jxnA19 PRO 52 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 2jxnA19 PRO 52 HG2 -0.00 0.03 0.13 -0.04 2.03 2.15 2jxnA19 PRO 52 HG3 -0.00 0.12 0.13 -0.04 2.03 2.23 2jxnA19 PRO 52 HD2 -0.01 0.04 0.25 -0.04 3.68 3.92 2jxnA19 PRO 52 HD3 -0.01 0.25 0.22 -0.04 3.65 4.07 2jxnA19 GLN 53 H -0.00 0.16 -0.03 -0.55 8.47 8.05 2jxnA19 GLN 53 HA -0.00 0.14 0.42 -0.75 4.36 4.17 2jxnA19 GLN 53 HB2 -0.00 -0.08 0.11 -0.04 2.15 2.14 2jxnA19 GLN 53 HB3 -0.00 0.05 0.02 -0.04 2.02 2.04 2jxnA19 GLN 53 HG2 -0.00 0.07 0.05 -0.04 2.40 2.47 2jxnA19 GLN 53 HG3 -0.00 -0.02 0.09 -0.04 2.39 2.41 2jxnA19 GLN 53 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2jxnA19 GLN 53 HE22 -0.01 0.04 0.01 -0.04 7.69 7.69 2jxnA19 ALA 54 H 0.00 0.06 -0.29 -0.55 8.40 7.63 2jxnA19 ALA 54 HA 0.00 0.01 0.36 -0.75 4.34 3.96 2jxnA19 ALA 54 HB3 0.01 0.01 -0.19 -0.04 1.41 1.20 2jxnA19 LEU 55 H 0.01 0.41 -0.65 -0.55 8.37 7.59 2jxnA19 LEU 55 HA 0.02 -0.02 0.33 -0.75 4.35 3.93 2jxnA19 LEU 55 HB2 0.01 0.17 0.17 -0.04 1.64 1.95 2jxnA19 LEU 55 HB3 0.01 -0.02 -0.01 -0.04 1.64 1.58 2jxnA19 LEU 55 HG 0.03 0.03 -0.02 -0.04 1.64 1.63 2jxnA19 LEU 55 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.90 2jxnA19 LEU 55 HD23 0.02 -0.03 0.00 -0.04 0.89 0.83 2jxnA19 GLU 56 H 0.00 0.42 -0.17 -0.55 8.60 8.31 2jxnA19 GLU 56 HA 0.00 0.05 0.40 -0.75 4.29 3.98 2jxnA19 GLU 56 HB2 0.00 0.06 0.18 -0.04 2.09 2.29 2jxnA19 GLU 56 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 2jxnA19 GLU 56 HG2 -0.00 0.02 0.05 -0.04 2.34 2.36 2jxnA19 GLU 56 HG3 -0.00 -0.00 0.01 -0.04 2.34 2.31 2jxnA19 ARG 57 H 0.00 0.30 -0.36 -0.55 8.46 7.84 2jxnA19 ARG 57 HA -0.00 0.04 0.39 -0.75 4.34 4.01 2jxnA19 ARG 57 HB2 0.00 0.09 0.20 -0.04 1.90 2.15 2jxnA19 ARG 57 HB3 0.00 -0.02 -0.02 -0.04 1.80 1.72 2jxnA19 ARG 57 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 2jxnA19 ARG 57 HG3 -0.00 -0.01 0.07 -0.04 1.67 1.68 2jxnA19 ARG 57 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.19 2jxnA19 ARG 57 HD3 -0.00 -0.05 0.03 -0.04 3.22 3.16 2jxnA19 LEU 58 H 0.01 0.44 -0.16 -0.55 8.37 8.11 2jxnA19 LEU 58 HA 0.00 -0.03 0.37 -0.75 4.35 3.94 2jxnA19 LEU 58 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 2jxnA19 LEU 58 HB3 0.01 0.11 0.04 -0.04 1.64 1.76 2jxnA19 LEU 58 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 2jxnA19 LEU 58 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2jxnA19 LEU 58 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 2jxnA19 SER 59 H 0.00 0.44 -0.21 -0.55 8.46 8.15 2jxnA19 SER 59 HA -0.00 0.03 0.43 -0.75 4.49 4.19 2jxnA19 SER 59 HB2 0.00 0.08 0.14 -0.04 3.95 4.13 2jxnA19 SER 59 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2jxnA19 ARG 60 H -0.00 0.53 -0.21 -0.55 8.46 8.22 2jxnA19 ARG 60 HA -0.01 0.04 0.43 -0.75 4.34 4.05 2jxnA19 ARG 60 HB2 -0.01 0.12 0.12 -0.04 1.90 2.09 2jxnA19 ARG 60 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 2jxnA19 ARG 60 HG2 -0.01 -0.04 -0.04 -0.04 1.67 1.54 2jxnA19 ARG 60 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 2jxnA19 ARG 60 HD2 -0.01 0.02 0.00 -0.04 3.22 3.19 2jxnA19 ARG 60 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2jxnA19 VAL 61 H -0.01 0.80 0.02 -0.55 8.24 8.50 2jxnA19 VAL 61 HA -0.01 0.04 0.46 -0.75 4.13 3.87 2jxnA19 VAL 61 HB -0.01 0.01 0.06 -0.04 2.12 2.14 2jxnA19 VAL 61 HG13 -0.00 0.04 0.08 -0.04 0.97 1.04 2jxnA19 VAL 61 HG23 -0.01 -0.01 -0.09 -0.04 0.95 0.81 2jxnA19 ALA 62 H -0.01 0.62 -0.14 -0.55 8.40 8.33 2jxnA19 ALA 62 HA -0.01 -0.09 0.16 -0.75 4.34 3.64 2jxnA19 ALA 62 HB3 -0.01 0.04 0.05 -0.04 1.41 1.46 2jxnA19 LEU 63 H -0.02 0.33 -0.61 -0.55 8.37 7.52 2jxnA19 LEU 63 HA -0.04 0.05 0.40 -0.75 4.35 4.00 2jxnA19 LEU 63 HB2 -0.03 0.23 0.10 -0.04 1.64 1.90 2jxnA19 LEU 63 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.53 2jxnA19 LEU 63 HG -0.03 0.02 0.04 -0.04 1.64 1.62 2jxnA19 LEU 63 HD13 -0.02 0.00 0.02 -0.04 0.93 0.89 2jxnA19 LEU 63 HD23 -0.06 -0.02 0.04 -0.04 0.89 0.82 2jxnA19 VAL 64 H -0.02 0.46 -0.39 -0.55 8.24 7.75 2jxnA19 VAL 64 HA -0.02 0.12 0.86 -0.75 4.13 4.34 2jxnA19 VAL 64 HB -0.01 -0.03 0.07 -0.04 2.12 2.10 2jxnA19 VAL 64 HG13 -0.01 -0.02 0.03 -0.04 0.97 0.93 2jxnA19 VAL 64 HG23 -0.02 0.02 0.04 -0.04 0.95 0.96 2jxnA19 ARG 65 H -0.01 0.73 0.07 -0.55 8.46 8.70 2jxnA19 ARG 65 HA -0.01 0.14 0.82 -0.75 4.34 4.54 2jxnA19 ARG 65 HB2 -0.00 -0.20 0.10 -0.04 1.90 1.76 2jxnA19 ARG 65 HB3 -0.00 0.14 -0.06 -0.04 1.80 1.84 2jxnA19 ARG 65 HG2 -0.01 0.15 0.09 -0.04 1.67 1.86 2jxnA19 ARG 65 HG3 -0.00 -0.09 0.05 -0.04 1.67 1.58 2jxnA19 ARG 65 HD2 -0.00 0.04 -0.04 -0.04 3.22 3.18 2jxnA19 ARG 65 HD3 -0.01 0.02 -0.13 -0.04 3.22 3.07 2jxnA19 ARG 66 H -0.01 0.31 -0.01 -0.55 8.46 8.20 2jxnA19 ARG 66 HA -0.00 0.04 0.44 -0.75 4.34 4.06 2jxnA19 ARG 66 HB2 -0.01 0.24 0.12 -0.04 1.90 2.21 2jxnA19 ARG 66 HB3 0.00 -0.03 -0.03 -0.04 1.80 1.70 2jxnA19 ARG 66 HG2 0.00 -0.09 -0.02 -0.04 1.67 1.53 2jxnA19 ARG 66 HG3 -0.00 0.01 0.05 -0.04 1.67 1.69 2jxnA19 ARG 66 HD2 -0.00 0.10 -0.04 -0.04 3.22 3.23 2jxnA19 ARG 66 HD3 0.01 0.00 -0.07 -0.04 3.22 3.12 2jxnA19 ASP 67 H 0.00 0.12 -0.26 -0.55 8.40 7.71 2jxnA19 ASP 67 HA 0.01 0.10 0.35 -0.75 4.63 4.33 2jxnA19 ASP 67 HB2 0.00 0.07 -0.12 -0.04 2.71 2.63 2jxnA19 ASP 67 HB3 0.01 0.05 0.03 -0.04 2.70 2.75 2jxnA19 ARG 68 H 0.00 0.17 -0.25 -0.55 8.46 7.83 2jxnA19 ARG 68 HA 0.00 0.10 0.46 -0.75 4.34 4.16 2jxnA19 ARG 68 HB2 -0.00 0.08 0.03 -0.04 1.90 1.97 2jxnA19 ARG 68 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 2jxnA19 ARG 68 HG2 0.00 0.06 -0.11 -0.04 1.67 1.57 2jxnA19 ARG 68 HG3 0.00 -0.11 -0.01 -0.04 1.67 1.50 2jxnA19 ARG 68 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2jxnA19 ARG 68 HD3 -0.00 0.05 -0.04 -0.04 3.22 3.18 2jxnA19 ALA 69 H 0.00 0.45 -0.19 -0.55 8.40 8.11 2jxnA19 ALA 69 HA 0.00 0.01 0.37 -0.75 4.34 3.97 2jxnA19 ALA 69 HB3 0.00 0.06 0.04 -0.04 1.41 1.47 2jxnA19 GLN 70 H 0.01 0.53 -0.35 -0.55 8.47 8.11 2jxnA19 GLN 70 HA 0.01 0.03 0.50 -0.75 4.36 4.16 2jxnA19 GLN 70 HB2 0.01 -0.04 0.06 -0.04 2.15 2.13 2jxnA19 GLN 70 HB3 0.01 0.18 0.11 -0.04 2.02 2.27 2jxnA19 GLN 70 HG2 0.01 -0.04 0.01 -0.04 2.40 2.34 2jxnA19 GLN 70 HG3 0.01 0.17 0.05 -0.04 2.39 2.58 2jxnA19 GLN 70 HE21 0.01 0.04 -0.07 -0.04 6.97 6.90 2jxnA19 GLN 70 HE22 0.01 -0.03 -0.10 -0.04 7.69 7.52 2jxnA19 ALA 71 H 0.01 0.34 -0.28 -0.55 8.40 7.93 2jxnA19 ALA 71 HA 0.03 0.04 0.41 -0.75 4.34 4.07 2jxnA19 ALA 71 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 2jxnA19 VAL 72 H 0.02 0.34 -0.44 -0.55 8.24 7.61 2jxnA19 VAL 72 HA 0.03 0.05 0.45 -0.75 4.13 3.91 2jxnA19 VAL 72 HB 0.01 0.18 0.14 -0.04 2.12 2.41 2jxnA19 VAL 72 HG13 -0.00 -0.03 -0.02 -0.04 0.97 0.88 2jxnA19 VAL 72 HG23 -0.01 -0.00 -0.02 -0.04 0.95 0.88 2jxnA19 GLU 73 H 0.03 0.46 -0.08 -0.55 8.60 8.46 2jxnA19 GLU 73 HA 0.03 -0.00 0.39 -0.75 4.29 3.96 2jxnA19 GLU 73 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 2jxnA19 GLU 73 HB3 0.02 0.13 0.17 -0.04 1.99 2.27 2jxnA19 GLU 73 HG2 0.01 0.22 -0.00 -0.04 2.34 2.53 2jxnA19 GLU 73 HG3 0.00 -0.08 -0.31 -0.04 2.34 1.91 2jxnA19 THR 74 H 0.03 0.42 -0.46 -0.55 8.28 7.72 2jxnA19 THR 74 HA -0.01 0.02 0.44 -0.75 4.39 4.08 2jxnA19 THR 74 HB 0.03 0.14 0.10 -0.04 4.32 4.55 2jxnA19 THR 74 HG23 -0.01 -0.02 -0.06 -0.04 1.22 1.09 2jxnA19 TYR 75 H 0.13 0.34 -0.38 -0.55 8.29 7.83 2jxnA19 TYR 75 HA -0.04 0.06 0.45 -0.75 4.56 4.27 2jxnA19 TYR 75 HB2 -0.03 0.09 0.16 -0.04 3.06 3.25 2jxnA19 TYR 75 HB3 -0.04 0.14 0.23 -0.04 2.98 3.26 2jxnA19 TYR 75 HD2 -0.11 0.01 -0.19 -0.04 7.15 6.82 2jxnA19 TYR 75 HE2 -0.13 0.00 -0.04 -0.04 6.85 6.64 2jxnA19 LEU 76 H 0.13 0.45 -0.08 -0.55 8.37 8.33 2jxnA19 LEU 76 HA -0.12 0.04 0.43 -0.75 4.35 3.96 2jxnA19 LEU 76 HB2 0.06 0.03 0.10 -0.04 1.64 1.78 2jxnA19 LEU 76 HB3 0.01 0.11 0.07 -0.04 1.64 1.80 2jxnA19 LEU 76 HG -0.05 -0.06 -0.07 -0.04 1.64 1.42 2jxnA19 LEU 76 HD13 -0.02 -0.03 0.01 -0.04 0.93 0.84 2jxnA19 LEU 76 HD23 0.15 -0.01 0.01 -0.04 0.89 1.00 2jxnA19 LYS 77 H -0.04 0.49 -0.21 -0.55 8.42 8.11 2jxnA19 LYS 77 HA -0.10 -0.02 0.37 -0.75 4.32 3.82 2jxnA19 LYS 77 HB2 -0.05 -0.03 0.07 -0.04 1.87 1.83 2jxnA19 LYS 77 HB3 -0.04 0.15 0.18 -0.04 1.79 2.04 2jxnA19 LYS 77 HG2 -0.06 0.09 -0.28 -0.04 1.46 1.17 2jxnA19 LYS 77 HG3 -0.06 -0.08 -0.16 -0.04 1.46 1.12 2jxnA19 LYS 77 HD2 -0.03 -0.03 -0.10 -0.04 1.69 1.48 2jxnA19 LYS 77 HD3 -0.03 -0.02 -0.05 -0.04 1.68 1.53 2jxnA19 LYS 77 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.88 2jxnA19 LYS 77 HE3 -0.03 0.05 0.01 -0.04 2.99 2.97 2jxnA19 LYS 78 H -0.13 0.46 -0.41 -0.55 8.42 7.79 2jxnA19 LYS 78 HA -0.10 0.03 0.39 -0.75 4.32 3.89 2jxnA19 LYS 78 HB2 -0.13 0.05 0.13 -0.04 1.87 1.88 2jxnA19 LYS 78 HB3 -0.28 0.17 0.16 -0.04 1.79 1.81 2jxnA19 LYS 78 HG2 -0.16 -0.03 -0.21 -0.04 1.46 1.02 2jxnA19 LYS 78 HG3 -0.10 -0.03 0.05 -0.04 1.46 1.34 2jxnA19 LYS 78 HD2 -0.16 0.03 0.01 -0.04 1.69 1.53 2jxnA19 LYS 78 HD3 -0.11 -0.02 -0.02 -0.04 1.68 1.49 2jxnA19 LYS 78 HE2 -0.06 0.00 0.00 -0.04 2.99 2.89 2jxnA19 LYS 78 HE3 -0.07 -0.00 0.01 -0.04 2.99 2.89 2jxnA19 LEU 79 H -0.25 0.38 -0.21 -0.55 8.37 7.75 2jxnA19 LEU 79 HA -0.13 0.03 0.51 -0.75 4.35 4.00 2jxnA19 LEU 79 HB2 -0.25 0.09 0.21 -0.04 1.64 1.65 2jxnA19 LEU 79 HB3 -0.07 -0.01 -0.07 -0.04 1.64 1.46 2jxnA19 LEU 79 HG -0.09 -0.04 0.05 -0.04 1.64 1.52 2jxnA19 LEU 79 HD13 -0.59 0.04 -0.01 -0.04 0.93 0.33 2jxnA19 LEU 79 HD23 -0.01 0.01 -0.03 -0.04 0.89 0.82 2jxnA19 ILE 80 H -0.15 0.77 0.01 -0.55 8.25 8.33 2jxnA19 ILE 80 HA -0.14 -0.06 0.45 -0.75 4.18 3.67 2jxnA19 ILE 80 HB -0.20 0.06 0.10 -0.04 1.89 1.80 2jxnA19 ILE 80 HG12 -0.59 -0.08 0.03 -0.04 1.49 0.81 2jxnA19 ILE 80 HG13 -0.20 0.04 0.04 -0.04 1.21 1.04 2jxnA19 ILE 80 HG23 -0.30 0.00 -0.15 -0.04 0.93 0.43 2jxnA19 ILE 80 HD13 -0.56 -0.01 -0.02 -0.04 0.88 0.25 2jxnA19 ALA 81 H -0.11 0.70 -0.08 -0.55 8.40 8.36 2jxnA19 ALA 81 HA -0.07 -0.02 0.37 -0.75 4.34 3.86 2jxnA19 ALA 81 HB3 -0.07 -0.04 0.07 -0.04 1.41 1.33 2jxnA19 THR 82 H -0.08 0.19 -0.57 -0.55 8.28 7.27 2jxnA19 THR 82 HA -0.04 0.07 0.56 -0.75 4.39 4.22 2jxnA19 THR 82 HB -0.04 -0.07 0.07 -0.04 4.32 4.24 2jxnA19 THR 82 HG23 -0.06 -0.06 0.06 -0.04 1.22 1.11 2jxnA19 ASN 83 H -0.04 0.13 0.23 -0.55 8.53 8.30 2jxnA19 ASN 83 HA -0.02 0.07 0.29 -0.75 4.76 4.35 2jxnA19 ASN 83 HB2 -0.00 -0.06 0.05 -0.04 2.88 2.82 2jxnA19 ASN 83 HB3 -0.01 0.17 0.33 -0.04 2.79 3.23 2jxnA19 ASN 83 HD21 -0.01 -0.06 -0.12 -0.04 7.03 6.80 2jxnA19 ASN 83 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.64 2jxnA19 ASN 84 H -0.02 0.01 0.29 -0.55 8.53 8.26 2jxnA19 ASN 84 HA 0.03 0.05 0.41 -0.75 4.76 4.49 2jxnA19 ASN 84 HB2 -0.01 -0.05 0.21 -0.04 2.88 2.98 2jxnA19 ASN 84 HB3 0.06 0.08 0.02 -0.04 2.79 2.91 2jxnA19 ASN 84 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2jxnA19 ASN 84 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2jxnA19 VAL 85 H 0.00 0.20 -0.37 -0.55 8.24 7.53 2jxnA19 VAL 85 HA 0.07 -0.08 0.14 -0.75 4.13 3.50 2jxnA19 VAL 85 HB 0.10 0.13 -0.07 -0.04 2.12 2.24 2jxnA19 VAL 85 HG13 0.21 0.01 0.09 -0.04 0.97 1.25 2jxnA19 VAL 85 HG23 0.00 0.09 -0.10 -0.04 0.95 0.90 2jxnA19 THR 86 H 0.24 0.07 0.12 -0.55 8.28 8.16 2jxnA19 THR 86 HA 0.12 -0.05 0.33 -0.75 4.39 4.04 2jxnA19 THR 86 HB 0.05 -0.04 0.18 -0.04 4.32 4.47 2jxnA19 THR 86 HG23 0.06 -0.02 0.04 -0.04 1.22 1.27 2jxnA19 HIS 87 H 0.44 -0.13 -0.20 -0.55 8.41 7.97 2jxnA19 HIS 87 HA 0.10 0.25 0.86 -0.75 4.63 5.08 2jxnA19 HIS 87 HB2 0.18 0.21 -0.26 -0.04 3.26 3.35 2jxnA19 HIS 87 HB3 0.29 -0.15 -0.02 -0.04 3.20 3.28 2jxnA19 HIS 87 HD2 0.13 -0.10 -0.29 -0.04 6.97 6.67 2jxnA19 HIS 87 HE1 0.25 0.01 -0.02 -0.04 7.75 7.94 2jxnA19 LYS 88 H 0.45 -0.02 0.09 -0.55 8.42 8.38 2jxnA19 LYS 88 HA -0.11 0.03 0.47 -0.75 4.32 3.96 2jxnA19 LYS 88 HB2 -0.15 0.06 -0.27 -0.04 1.87 1.46 2jxnA19 LYS 88 HB3 -0.17 0.02 0.09 -0.04 1.79 1.69 2jxnA19 LYS 88 HG2 -0.63 0.10 0.01 -0.04 1.46 0.90 2jxnA19 LYS 88 HG3 -1.37 -0.11 0.06 -0.04 1.46 0.00 2jxnA19 LYS 88 HD2 -0.38 0.01 -0.03 -0.04 1.69 1.25 2jxnA19 LYS 88 HD3 -0.24 -0.04 -0.13 -0.04 1.68 1.23 2jxnA19 LYS 88 HE2 -0.13 0.01 -0.06 -0.04 2.99 2.77 2jxnA19 LYS 88 HE3 -0.19 0.02 -0.02 -0.04 2.99 2.76 2jxnA19 ILE 89 H 0.29 0.08 0.12 -0.55 8.25 8.19 2jxnA19 ILE 89 HA 0.23 -0.03 0.33 -0.75 4.18 3.96 2jxnA19 ILE 89 HB 0.16 0.15 0.16 -0.04 1.89 2.32 2jxnA19 ILE 89 HG12 0.14 -0.11 0.01 -0.04 1.49 1.50 2jxnA19 ILE 89 HG13 0.22 0.01 0.01 -0.04 1.21 1.41 2jxnA19 ILE 89 HG23 0.07 -0.04 -0.18 -0.04 0.93 0.74 2jxnA19 ILE 89 HD13 0.07 0.01 -0.06 -0.04 0.88 0.86 2jxnA19 THR 90 H 0.06 0.03 0.29 -0.55 8.28 8.11 2jxnA19 THR 90 HA 0.01 0.20 0.93 -0.75 4.39 4.78 2jxnA19 THR 90 HB -0.01 -0.07 0.23 -0.04 4.32 4.44 2jxnA19 THR 90 HG23 -0.02 0.14 -0.10 -0.04 1.22 1.21 2jxnA19 GLU 91 H 0.00 0.23 0.20 -0.55 8.60 8.49 2jxnA19 GLU 91 HA 0.01 0.13 0.45 -0.75 4.29 4.12 2jxnA19 GLU 91 HB2 -0.00 0.10 0.06 -0.04 2.09 2.21 2jxnA19 GLU 91 HB3 -0.00 -0.05 0.08 -0.04 1.99 1.99 2jxnA19 GLU 91 HG2 -0.01 -0.24 0.10 -0.04 2.34 2.15 2jxnA19 GLU 91 HG3 -0.01 0.09 -0.21 -0.04 2.34 2.17 2jxnA19 ALA 92 H -0.00 0.05 -0.29 -0.55 8.40 7.60 2jxnA19 ALA 92 HA -0.01 0.17 0.55 -0.75 4.34 4.30 2jxnA19 ALA 92 HB3 -0.01 0.05 0.04 -0.04 1.41 1.45 2jxnA19 GLU 93 H 0.01 0.02 -0.14 -0.55 8.60 7.94 2jxnA19 GLU 93 HA -0.01 0.13 0.45 -0.75 4.29 4.11 2jxnA19 GLU 93 HB2 0.06 -0.07 0.25 -0.04 2.09 2.30 2jxnA19 GLU 93 HB3 0.10 0.10 0.07 -0.04 1.99 2.22 2jxnA19 GLU 93 HG2 0.00 -0.10 0.10 -0.04 2.34 2.30 2jxnA19 GLU 93 HG3 0.04 0.07 0.15 -0.04 2.34 2.56 2jxnA19 ILE 94 H 0.01 0.51 -0.12 -0.55 8.25 8.10 2jxnA19 ILE 94 HA -0.01 0.06 0.40 -0.75 4.18 3.88 2jxnA19 ILE 94 HB 0.01 0.05 0.11 -0.04 1.89 2.01 2jxnA19 ILE 94 HG12 0.02 0.01 -0.02 -0.04 1.49 1.45 2jxnA19 ILE 94 HG13 0.03 -0.05 -0.04 -0.04 1.21 1.11 2jxnA19 ILE 94 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 2jxnA19 ILE 94 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.73 2jxnA19 VAL 95 H -0.01 0.30 -0.25 -0.55 8.24 7.73 2jxnA19 VAL 95 HA -0.01 0.06 0.43 -0.75 4.13 3.86 2jxnA19 VAL 95 HB -0.01 0.06 0.22 -0.04 2.12 2.35 2jxnA19 VAL 95 HG13 -0.01 -0.00 -0.12 -0.04 0.97 0.80 2jxnA19 VAL 95 HG23 -0.01 -0.02 0.04 -0.04 0.95 0.93 2jxnA19 SER 96 H -0.02 0.63 -0.17 -0.55 8.46 8.35 2jxnA19 SER 96 HA -0.03 0.04 0.45 -0.75 4.49 4.20 2jxnA19 SER 96 HB2 -0.02 0.03 0.11 -0.04 3.95 4.02 2jxnA19 SER 96 HB3 -0.04 -0.03 0.19 -0.04 3.93 4.01 2jxnA19 ILE 97 H -0.06 0.77 -0.05 -0.55 8.25 8.36 2jxnA19 ILE 97 HA -0.13 0.05 0.46 -0.75 4.18 3.81 2jxnA19 ILE 97 HB -0.09 0.05 0.18 -0.04 1.89 1.99 2jxnA19 ILE 97 HG12 -0.54 -0.02 0.04 -0.04 1.49 0.93 2jxnA19 ILE 97 HG13 -0.18 0.01 0.13 -0.04 1.21 1.13 2jxnA19 ILE 97 HG23 -0.15 -0.02 -0.03 -0.04 0.93 0.68 2jxnA19 ILE 97 HD13 -0.16 -0.03 -0.08 -0.04 0.88 0.58 2jxnA19 LEU 98 H -0.04 0.54 -0.21 -0.55 8.37 8.11 2jxnA19 LEU 98 HA -0.02 -0.01 0.36 -0.75 4.35 3.92 2jxnA19 LEU 98 HB2 -0.01 0.02 0.10 -0.04 1.64 1.70 2jxnA19 LEU 98 HB3 -0.02 0.11 0.19 -0.04 1.64 1.88 2jxnA19 LEU 98 HG -0.01 0.04 -0.28 -0.04 1.64 1.35 2jxnA19 LEU 98 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.84 2jxnA19 LEU 98 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 2jxnA19 ASN 99 H -0.02 0.50 -0.35 -0.55 8.53 8.10 2jxnA19 ASN 99 HA -0.01 0.01 0.38 -0.75 4.76 4.38 2jxnA19 ASN 99 HB2 -0.02 0.16 0.22 -0.04 2.88 3.20 2jxnA19 ASN 99 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.69 2jxnA19 ASN 99 HD21 -0.01 0.21 0.02 -0.04 7.03 7.21 2jxnA19 ASN 99 HD22 -0.01 -0.06 -0.01 -0.04 7.74 7.62 2jxnA19 GLY 100 H -0.03 0.33 -0.42 -0.55 8.43 7.77 2jxnA19 GLY 100 HA2 -0.01 0.05 0.50 -0.51 4.01 4.04 2jxnA19 GLY 100 HA3 -0.02 0.04 0.34 -0.51 4.01 3.85 2jxnA19 ILE 101 H -0.02 0.55 -0.00 -0.55 8.25 8.23 2jxnA19 ILE 101 HA 0.00 0.03 0.56 -0.75 4.18 4.02 2jxnA19 ILE 101 HB -0.01 0.07 0.16 -0.04 1.89 2.07 2jxnA19 ILE 101 HG12 0.02 -0.04 0.02 -0.04 1.49 1.45 2jxnA19 ILE 101 HG13 0.01 -0.01 -0.03 -0.04 1.21 1.13 2jxnA19 ILE 101 HG23 0.00 -0.02 -0.05 -0.04 0.93 0.82 2jxnA19 ILE 101 HD13 -0.00 0.05 -0.19 -0.04 0.88 0.70 2jxnA19 ALA 102 H -0.01 0.76 -0.04 -0.55 8.40 8.57 2jxnA19 ALA 102 HA -0.00 0.04 0.42 -0.75 4.34 4.04 2jxnA19 ALA 102 HB3 -0.01 -0.03 0.06 -0.04 1.41 1.40 2jxnA19 LYS 103 H -0.00 0.15 -0.69 -0.55 8.42 7.32 2jxnA19 LYS 103 HA -0.00 0.05 0.46 -0.75 4.32 4.07 2jxnA19 LYS 103 HB2 -0.00 0.09 0.12 -0.04 1.87 2.03 2jxnA19 LYS 103 HB3 -0.00 0.10 0.11 -0.04 1.79 1.95 2jxnA19 LYS 103 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 2jxnA19 LYS 103 HG3 -0.00 -0.03 0.04 -0.04 1.46 1.43 2jxnA19 LYS 103 HD2 -0.00 -0.01 0.01 -0.04 1.69 1.64 2jxnA19 LYS 103 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 2jxnA19 LYS 103 HE2 0.00 -0.04 -0.01 -0.04 2.99 2.90 2jxnA19 LYS 103 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 2jxnA19 GLN 104 H 0.00 0.22 -0.13 -0.55 8.47 8.02 2jxnA19 GLN 104 HA 0.00 0.01 0.44 -0.75 4.36 4.07 2jxnA19 GLN 104 HB2 0.01 0.05 0.25 -0.04 2.15 2.42 2jxnA19 GLN 104 HB3 0.01 -0.06 0.01 -0.04 2.02 1.94 2jxnA19 GLN 104 HG2 0.01 0.03 0.06 -0.04 2.40 2.46 2jxnA19 GLN 104 HG3 0.01 -0.04 0.05 -0.04 2.39 2.37 2jxnA19 GLN 104 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2jxnA19 GLN 104 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 2jxnA19 GLN 105 H 0.00 0.51 0.04 -0.55 8.47 8.47 2jxnA19 GLN 105 HA 0.00 0.07 0.79 -0.75 4.36 4.48 2jxnA19 GLN 105 HB2 0.00 0.06 0.07 -0.04 2.15 2.25 2jxnA19 GLN 105 HB3 0.00 -0.08 -0.06 -0.04 2.02 1.85 2jxnA19 GLN 105 HG2 0.01 0.03 -0.01 -0.04 2.40 2.38 2jxnA19 GLN 105 HG3 0.01 -0.02 -0.09 -0.04 2.39 2.24 2jxnA19 GLN 105 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2jxnA19 GLN 105 HE22 0.01 -0.03 -0.03 -0.04 7.69 7.60 2jxnA19 ASN 106 H 0.00 0.07 0.16 -0.55 8.53 8.22 2jxnA19 ASN 106 HA 0.00 0.20 0.72 -0.75 4.76 4.93 2jxnA19 ASN 106 HB2 0.00 -0.06 0.00 -0.04 2.88 2.79 2jxnA19 ASN 106 HB3 0.00 -0.03 0.14 -0.04 2.79 2.86 2jxnA19 ASN 106 HD21 0.00 0.36 -0.24 -0.04 7.03 7.11 2jxnA19 ASN 106 HD22 0.00 -0.13 -0.11 -0.04 7.74 7.47 2jxnA19 SER 107 H 0.00 0.07 0.07 -0.55 8.46 8.06 2jxnA19 SER 107 HA 0.00 0.12 0.67 -0.75 4.49 4.53 2jxnA19 SER 107 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.86 2jxnA19 SER 107 HB3 0.00 0.10 0.04 -0.04 3.93 4.03 2jxnA19 GLN 108 H 0.00 0.28 0.07 -0.55 8.47 8.27 2jxnA19 GLN 108 HA 0.01 0.05 0.54 -0.75 4.36 4.20 2jxnA19 GLN 108 HB2 0.01 0.10 -0.25 -0.04 2.15 1.97 2jxnA19 GLN 108 HB3 0.01 -0.02 -0.10 -0.04 2.02 1.87 2jxnA19 GLN 108 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.30 2jxnA19 GLN 108 HG3 0.01 -0.11 0.11 -0.04 2.39 2.36 2jxnA19 GLN 108 HE21 0.01 0.01 0.04 -0.04 6.97 6.98 2jxnA19 GLN 108 HE22 0.01 -0.05 0.07 -0.04 7.69 7.68 2jxnA19 ASN 109 H 0.01 0.11 0.12 -0.55 8.53 8.22 2jxnA19 ASN 109 HA 0.01 0.04 0.40 -0.75 4.76 4.46 2jxnA19 ASN 109 HB2 0.01 -0.02 0.14 -0.04 2.88 2.97 2jxnA19 ASN 109 HB3 0.01 0.01 -0.02 -0.04 2.79 2.76 2jxnA19 ASN 109 HD21 0.01 0.03 0.04 -0.04 7.03 7.06 2jxnA19 ASN 109 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2jxnA19 ASN 110 H 0.01 0.24 0.24 -0.55 8.53 8.48 2jxnA19 ASN 110 HA 0.02 0.01 0.60 -0.75 4.76 4.63 2jxnA19 ASN 110 HB2 0.01 0.18 -0.17 -0.04 2.88 2.86 2jxnA19 ASN 110 HB3 0.01 0.04 0.08 -0.04 2.79 2.87 2jxnA19 ASN 110 HD21 -0.00 0.00 0.14 -0.04 7.03 7.14 2jxnA19 ASN 110 HD22 -0.01 0.17 0.14 -0.04 7.74 8.01 2jxnA19 SER 111 H 0.02 0.20 0.19 -0.55 8.46 8.32 2jxnA19 SER 111 HA 0.03 0.08 0.36 -0.75 4.49 4.21 2jxnA19 SER 111 HB2 0.02 -0.03 -0.16 -0.04 3.95 3.74 2jxnA19 SER 111 HB3 0.03 0.14 0.27 -0.04 3.93 4.32 2jxnA19 LYS 112 H 0.07 -0.20 -0.14 -0.55 8.42 7.59 2jxnA19 LYS 112 HA 0.15 0.15 0.46 -0.75 4.32 4.33 2jxnA19 LYS 112 HB2 0.05 0.25 -0.38 -0.04 1.87 1.75 2jxnA19 LYS 112 HB3 0.05 -0.08 -0.12 -0.04 1.79 1.60 2jxnA19 LYS 112 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.38 2jxnA19 LYS 112 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 2jxnA19 LYS 112 HD2 0.05 0.19 0.22 -0.04 1.69 2.12 2jxnA19 LYS 112 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 2jxnA19 LYS 112 HE2 -0.01 -0.03 0.05 -0.04 2.99 2.96 2jxnA19 LYS 112 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 2jxnA19 ILE 113 H 0.06 0.12 -0.00 -0.55 8.25 7.88 2jxnA19 ILE 113 HA 0.08 0.24 0.58 -0.75 4.18 4.32 2jxnA19 ILE 113 HB 0.03 -0.00 -0.01 -0.04 1.89 1.87 2jxnA19 ILE 113 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 2jxnA19 ILE 113 HG13 0.04 -0.05 -0.14 -0.04 1.21 1.02 2jxnA19 ILE 113 HG23 0.03 0.02 0.01 -0.04 0.93 0.95 2jxnA19 ILE 113 HD13 0.02 0.00 -0.10 -0.04 0.88 0.77 2jxnA19 ILE 114 H 0.06 -0.20 -0.26 -0.55 8.25 7.30 2jxnA19 ILE 114 HA -0.00 0.12 0.35 -0.75 4.18 3.90 2jxnA19 ILE 114 HB -0.09 0.16 0.07 -0.04 1.89 1.99 2jxnA19 ILE 114 HG12 0.02 -0.38 0.11 -0.04 1.49 1.20 2jxnA19 ILE 114 HG13 0.03 0.04 -0.16 -0.04 1.21 1.08 2jxnA19 ILE 114 HG23 -0.01 -0.00 0.04 -0.04 0.93 0.91 2jxnA19 ILE 114 HD13 -0.10 0.06 -0.03 -0.04 0.88 0.78 2jxnA19 PHE 115 H 0.20 0.06 -0.85 -0.55 8.34 7.20 2jxnA19 PHE 115 HA 0.00 0.05 0.44 -0.75 4.62 4.37 2jxnA19 PHE 115 HB2 0.00 0.17 0.09 -0.04 3.15 3.37 2jxnA19 PHE 115 HB3 0.00 -0.03 0.04 -0.04 3.06 3.03 2jxnA19 PHE 115 HD2 0.00 -0.01 -0.06 -0.04 7.28 7.17 2jxnA19 PHE 115 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 2jxnA19 PHE 115 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2jxnA19 GLU 116 H -0.02 0.34 0.14 -0.55 8.60 8.51 2jxnA19 GLU 116 HA 0.07 0.15 0.41 -0.75 4.29 4.17 2jxnA19 GLU 116 HB2 0.03 0.07 -0.47 -0.04 2.09 1.68 2jxnA19 GLU 116 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 2jxnA19 GLU 116 HG2 0.03 -0.01 0.04 -0.04 2.34 2.36 2jxnA19 GLU 116 HG3 0.04 0.06 0.03 -0.04 2.34 2.42