============================================================================= 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 4 0.900 -33.479 10.238 27.248 -99.200 -91.000 PHE 22 1.000 -32.258 22.060 30.773 -99.200 -91.000 TYR 27 0.840 -28.855 18.096 29.623 -99.200 -91.000 PHE 30 1.000 -38.064 12.263 26.191 -99.200 -91.000 HIS 39 0.900 -48.302 11.189 37.105 -99.200 -91.000 TYR 45 0.840 -40.807 8.193 25.430 -99.200 -91.000 PHE 78 1.000 -41.599 22.239 42.652 -99.200 -91.000 TYR 99 0.840 -39.259 27.569 44.059 -99.200 -91.000 PHE 104 1.000 -34.855 30.680 33.347 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xheB1 GLN 2 HA -0.03 -0.12 0.18 -0.75 4.36 3.63 1xheB1 GLN 2 HB2 -0.04 0.02 0.02 -0.04 2.15 2.10 1xheB1 GLN 2 HB3 -0.08 0.00 -0.19 -0.04 2.02 1.71 1xheB1 GLN 2 HG2 -0.06 -0.04 -0.02 -0.04 2.40 2.24 1xheB1 GLN 2 HG3 -0.04 -0.02 -0.01 -0.04 2.39 2.29 1xheB1 GLN 2 HE21 -0.05 0.03 -0.07 -0.04 6.97 6.84 1xheB1 GLN 2 HE22 -0.04 0.01 -0.05 -0.04 7.69 7.58 1xheB1 THR 3 H -0.02 0.01 0.05 -0.55 8.28 7.78 1xheB1 THR 3 HA 0.02 0.15 0.46 -0.75 4.39 4.27 1xheB1 THR 3 HB 0.10 -0.09 0.15 -0.04 4.32 4.44 1xheB1 THR 3 HG23 0.12 0.02 0.05 -0.04 1.22 1.38 1xheB1 PRO 4 HA -0.18 -0.00 0.50 -0.51 4.44 4.25 1xheB1 PRO 4 HB2 -0.87 -0.07 -0.09 -0.04 2.28 1.21 1xheB1 PRO 4 HB3 -0.35 0.04 0.07 -0.04 2.02 1.74 1xheB1 PRO 4 HG2 -0.73 -0.03 0.01 -0.04 2.03 1.24 1xheB1 PRO 4 HG3 -0.28 0.05 0.05 -0.04 2.03 1.81 1xheB1 PRO 4 HD2 0.02 0.09 0.26 -0.04 3.68 4.00 1xheB1 PRO 4 HD3 -0.06 0.46 0.33 -0.04 3.65 4.34 1xheB1 HIS 5 H -0.05 0.10 0.19 -0.55 8.41 8.10 1xheB1 HIS 5 HA 0.08 0.31 1.04 -0.75 4.63 5.31 1xheB1 HIS 5 HB2 -0.04 -0.17 0.07 -0.04 3.26 3.09 1xheB1 HIS 5 HB3 0.04 0.05 0.02 -0.04 3.20 3.27 1xheB1 HIS 5 HD2 0.07 0.10 -0.45 -0.04 6.97 6.65 1xheB1 HIS 5 HE1 0.13 -0.07 0.02 -0.04 7.75 7.78 1xheB1 ILE 6 H 0.15 0.70 0.32 -0.55 8.25 8.87 1xheB1 ILE 6 HA -0.06 0.26 1.16 -0.75 4.18 4.80 1xheB1 ILE 6 HB -0.11 0.00 -0.22 -0.04 1.89 1.52 1xheB1 ILE 6 HG12 -0.20 0.06 -0.17 -0.04 1.49 1.13 1xheB1 ILE 6 HG13 -0.29 -0.02 -0.18 -0.04 1.21 0.68 1xheB1 ILE 6 HG23 -0.12 0.01 -0.15 -0.04 0.93 0.62 1xheB1 ILE 6 HD13 -1.02 -0.03 -0.23 -0.04 0.88 -0.44 1xheB1 LEU 7 H -0.07 0.77 0.39 -0.55 8.37 8.91 1xheB1 LEU 7 HA 0.07 0.27 1.02 -0.75 4.35 4.96 1xheB1 LEU 7 HB2 -0.04 0.04 -0.12 -0.04 1.64 1.47 1xheB1 LEU 7 HB3 -0.06 0.04 0.08 -0.04 1.64 1.66 1xheB1 LEU 7 HG -0.04 -0.09 -0.45 -0.04 1.64 1.02 1xheB1 LEU 7 HD13 0.03 0.02 -0.37 -0.04 0.93 0.56 1xheB1 LEU 7 HD23 -0.07 -0.01 -0.14 -0.04 0.89 0.62 1xheB1 ILE 8 H 0.01 0.72 0.29 -0.55 8.25 8.72 1xheB1 ILE 8 HA -0.05 0.25 1.01 -0.75 4.18 4.63 1xheB1 ILE 8 HB 0.01 -0.01 0.17 -0.04 1.89 2.02 1xheB1 ILE 8 HG12 -0.06 -0.01 -0.18 -0.04 1.49 1.20 1xheB1 ILE 8 HG13 -0.05 -0.01 -0.27 -0.04 1.21 0.84 1xheB1 ILE 8 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 1xheB1 ILE 8 HD13 0.05 -0.00 -0.19 -0.04 0.88 0.70 1xheB1 VAL 9 H -0.04 0.77 0.29 -0.55 8.24 8.71 1xheB1 VAL 9 HA -0.01 0.23 0.90 -0.75 4.13 4.50 1xheB1 VAL 9 HB -0.03 -0.06 0.19 -0.04 2.12 2.18 1xheB1 VAL 9 HG13 -0.01 -0.03 -0.30 -0.04 0.97 0.58 1xheB1 VAL 9 HG23 -0.06 0.03 -0.22 -0.04 0.95 0.66 1xheB1 GLU 10 H 0.01 0.71 0.17 -0.55 8.60 8.94 1xheB1 GLU 10 HA 0.02 0.01 0.75 -0.75 4.29 4.31 1xheB1 GLU 10 HB2 0.01 0.07 -0.31 -0.04 2.09 1.82 1xheB1 GLU 10 HB3 0.02 0.05 -0.12 -0.04 1.99 1.90 1xheB1 GLU 10 HG2 0.03 -0.03 -0.21 -0.04 2.34 2.09 1xheB1 GLU 10 HG3 0.03 0.08 -0.24 -0.04 2.34 2.16 1xheB1 ASP 11 H 0.02 0.13 0.20 -0.55 8.40 8.20 1xheB1 ASP 11 HA 0.02 0.16 0.71 -0.75 4.63 4.76 1xheB1 ASP 11 HB2 0.02 -0.03 0.15 -0.04 2.71 2.81 1xheB1 ASP 11 HB3 0.02 0.26 0.23 -0.04 2.70 3.17 1xheB1 GLU 12 H 0.02 0.04 -0.01 -0.55 8.60 8.11 1xheB1 GLU 12 HA 0.02 0.11 0.61 -0.75 4.29 4.26 1xheB1 GLU 12 HB2 0.03 -0.06 0.14 -0.04 2.09 2.15 1xheB1 GLU 12 HB3 0.02 -0.03 0.08 -0.04 1.99 2.02 1xheB1 GLU 12 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1xheB1 GLU 12 HG3 0.02 -0.04 0.12 -0.04 2.34 2.40 1xheB1 LEU 13 H 0.01 0.20 0.23 -0.55 8.37 8.27 1xheB1 LEU 13 HA 0.01 0.14 0.26 -0.75 4.35 4.01 1xheB1 LEU 13 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 1xheB1 LEU 13 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 1xheB1 LEU 13 HG 0.01 -0.02 -0.16 -0.04 1.64 1.43 1xheB1 LEU 13 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1xheB1 LEU 13 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 1xheB1 VAL 14 H 0.02 0.05 -0.17 -0.55 8.24 7.59 1xheB1 VAL 14 HA 0.02 0.14 0.38 -0.75 4.13 3.91 1xheB1 VAL 14 HB 0.02 -0.08 0.11 -0.04 2.12 2.12 1xheB1 VAL 14 HG13 0.01 0.03 -0.10 -0.04 0.97 0.87 1xheB1 VAL 14 HG23 0.01 0.02 0.02 -0.04 0.95 0.97 1xheB1 THR 15 H 0.03 0.05 -0.08 -0.55 8.28 7.74 1xheB1 THR 15 HA 0.07 0.04 0.42 -0.75 4.39 4.16 1xheB1 THR 15 HB 0.05 0.09 0.04 -0.04 4.32 4.46 1xheB1 THR 15 HG23 0.09 0.01 -0.06 -0.04 1.22 1.21 1xheB1 ARG 16 H 0.03 0.50 -0.38 -0.55 8.46 8.06 1xheB1 ARG 16 HA 0.05 -0.00 0.30 -0.75 4.34 3.93 1xheB1 ARG 16 HB2 0.02 0.03 -0.09 -0.04 1.90 1.82 1xheB1 ARG 16 HB3 0.02 0.05 -0.03 -0.04 1.80 1.80 1xheB1 ARG 16 HG2 0.02 -0.01 -0.12 -0.04 1.67 1.51 1xheB1 ARG 16 HG3 0.02 -0.06 -0.02 -0.04 1.67 1.57 1xheB1 ARG 16 HD2 0.01 -0.07 0.03 -0.04 3.22 3.16 1xheB1 ARG 16 HD3 0.02 0.30 0.02 -0.04 3.22 3.52 1xheB1 ASN 17 H 0.03 0.56 -0.08 -0.55 8.53 8.49 1xheB1 ASN 17 HA 0.02 0.05 0.54 -0.75 4.76 4.62 1xheB1 ASN 17 HB2 0.02 0.09 0.19 -0.04 2.88 3.13 1xheB1 ASN 17 HB3 0.01 -0.04 -0.00 -0.04 2.79 2.72 1xheB1 ASN 17 HD21 0.00 -0.04 -0.02 -0.04 7.03 6.94 1xheB1 ASN 17 HD22 0.01 -0.05 -0.03 -0.04 7.74 7.63 1xheB1 THR 18 H 0.04 0.52 -0.09 -0.55 8.28 8.20 1xheB1 THR 18 HA 0.03 0.04 0.47 -0.75 4.39 4.17 1xheB1 THR 18 HB 0.10 0.10 0.19 -0.04 4.32 4.68 1xheB1 THR 18 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.14 1xheB1 LEU 19 H 0.11 0.51 -0.04 -0.55 8.37 8.41 1xheB1 LEU 19 HA 0.16 -0.02 0.30 -0.75 4.35 4.03 1xheB1 LEU 19 HB2 0.10 0.14 0.13 -0.04 1.64 1.97 1xheB1 LEU 19 HB3 0.15 0.04 -0.12 -0.04 1.64 1.67 1xheB1 LEU 19 HG 0.10 0.01 -0.10 -0.04 1.64 1.61 1xheB1 LEU 19 HD13 0.08 -0.02 -0.06 -0.04 0.93 0.89 1xheB1 LEU 19 HD23 0.05 0.02 -0.15 -0.04 0.89 0.76 1xheB1 LYS 20 H 0.08 0.54 -0.30 -0.55 8.42 8.19 1xheB1 LYS 20 HA 0.13 -0.00 0.32 -0.75 4.32 4.01 1xheB1 LYS 20 HB2 0.04 0.04 0.07 -0.04 1.87 1.97 1xheB1 LYS 20 HB3 0.03 0.08 0.17 -0.04 1.79 2.03 1xheB1 LYS 20 HG2 0.00 -0.00 -0.20 -0.04 1.46 1.22 1xheB1 LYS 20 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.38 1xheB1 LYS 20 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 1xheB1 LYS 20 HD3 -0.01 -0.03 -0.05 -0.04 1.68 1.56 1xheB1 LYS 20 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.89 1xheB1 LYS 20 HE3 -0.07 0.04 -0.03 -0.04 2.99 2.89 1xheB1 SER 21 H 0.03 0.61 -0.10 -0.55 8.46 8.46 1xheB1 SER 21 HA 0.00 0.04 0.60 -0.75 4.49 4.38 1xheB1 SER 21 HB2 -0.01 -0.05 0.10 -0.04 3.95 3.95 1xheB1 SER 21 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 1xheB1 ILE 22 H -0.00 0.70 -0.03 -0.55 8.25 8.37 1xheB1 ILE 22 HA -0.13 -0.02 0.42 -0.75 4.18 3.70 1xheB1 ILE 22 HB -0.13 0.16 0.12 -0.04 1.89 2.00 1xheB1 ILE 22 HG12 -0.06 -0.07 0.01 -0.04 1.49 1.33 1xheB1 ILE 22 HG13 -0.02 0.10 0.02 -0.04 1.21 1.28 1xheB1 ILE 22 HG23 -0.49 -0.03 -0.15 -0.04 0.93 0.22 1xheB1 ILE 22 HD13 0.14 -0.05 -0.14 -0.04 0.88 0.80 1xheB1 PHE 23 H 0.10 0.48 -0.24 -0.55 8.34 8.13 1xheB1 PHE 23 HA -0.28 0.08 0.46 -0.75 4.62 4.13 1xheB1 PHE 23 HB2 0.00 0.06 -0.03 -0.04 3.15 3.14 1xheB1 PHE 23 HB3 -0.02 -0.01 -0.09 -0.04 3.06 2.89 1xheB1 PHE 23 HD2 -0.27 0.16 -0.09 -0.04 7.28 7.03 1xheB1 PHE 23 HE2 0.04 -0.04 -0.14 -0.04 7.38 7.21 1xheB1 PHE 23 HZ -0.01 -0.02 -0.20 -0.04 7.32 7.05 1xheB1 GLU 24 H 0.04 0.54 -0.06 -0.55 8.60 8.57 1xheB1 GLU 24 HA 0.05 0.22 0.64 -0.75 4.29 4.45 1xheB1 GLU 24 HB2 0.01 0.07 0.25 -0.04 2.09 2.37 1xheB1 GLU 24 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 1xheB1 GLU 24 HG2 -0.00 0.02 0.12 -0.04 2.34 2.43 1xheB1 GLU 24 HG3 0.02 -0.00 0.07 -0.04 2.34 2.40 1xheB1 ALA 25 H -0.06 0.58 -0.20 -0.55 8.40 8.18 1xheB1 ALA 25 HA -0.04 0.02 0.34 -0.75 4.34 3.91 1xheB1 ALA 25 HB3 -0.07 0.01 0.10 -0.04 1.41 1.40 1xheB1 GLU 26 H -0.19 0.24 -0.67 -0.55 8.60 7.44 1xheB1 GLU 26 HA -0.11 0.11 0.82 -0.75 4.29 4.35 1xheB1 GLU 26 HB2 -0.92 0.08 0.05 -0.04 2.09 1.26 1xheB1 GLU 26 HB3 -0.42 -0.01 0.11 -0.04 1.99 1.62 1xheB1 GLU 26 HG2 -0.42 0.11 -0.03 -0.04 2.34 1.96 1xheB1 GLU 26 HG3 -0.42 -0.07 -0.01 -0.04 2.34 1.79 1xheB1 GLY 27 H -0.01 0.68 -0.17 -0.55 8.43 8.39 1xheB1 GLY 27 HA2 0.07 -0.00 0.34 -0.51 4.01 3.91 1xheB1 GLY 27 HA3 0.11 0.05 0.58 -0.51 4.01 4.24 1xheB1 TYR 28 H 0.19 0.35 0.02 -0.55 8.29 8.30 1xheB1 TYR 28 HA 0.10 0.23 0.63 -0.75 4.56 4.76 1xheB1 TYR 28 HB2 0.16 -0.06 -0.19 -0.04 3.06 2.93 1xheB1 TYR 28 HB3 0.08 0.02 -0.20 -0.04 2.98 2.84 1xheB1 TYR 28 HD2 0.06 -0.04 -0.40 -0.04 7.15 6.73 1xheB1 TYR 28 HE2 0.18 0.01 -0.11 -0.04 6.85 6.89 1xheB1 ASP 29 H 0.19 0.49 0.22 -0.55 8.40 8.75 1xheB1 ASP 29 HA -0.06 0.10 0.96 -0.75 4.63 4.88 1xheB1 ASP 29 HB2 -0.21 0.03 0.13 -0.04 2.71 2.62 1xheB1 ASP 29 HB3 -0.39 -0.03 0.03 -0.04 2.70 2.27 1xheB1 VAL 30 H -0.18 0.16 0.12 -0.55 8.24 7.79 1xheB1 VAL 30 HA 0.01 0.26 1.01 -0.75 4.13 4.66 1xheB1 VAL 30 HB -0.07 -0.04 0.10 -0.04 2.12 2.08 1xheB1 VAL 30 HG13 -0.00 -0.03 -0.17 -0.04 0.97 0.72 1xheB1 VAL 30 HG23 0.10 0.06 -0.20 -0.04 0.95 0.86 1xheB1 PHE 31 H 0.22 0.88 0.45 -0.55 8.34 9.33 1xheB1 PHE 31 HA -0.11 0.13 0.91 -0.75 4.62 4.80 1xheB1 PHE 31 HB2 -0.09 -0.02 0.02 -0.04 3.15 3.03 1xheB1 PHE 31 HB3 -0.10 -0.04 0.03 -0.04 3.06 2.91 1xheB1 PHE 31 HD2 -0.28 0.06 -0.08 -0.04 7.28 6.94 1xheB1 PHE 31 HE2 -1.06 0.00 -0.09 -0.04 7.38 6.19 1xheB1 PHE 31 HZ -0.58 -0.01 -0.06 -0.04 7.32 6.63 1xheB1 GLU 32 H 0.07 0.21 0.18 -0.55 8.60 8.50 1xheB1 GLU 32 HA 0.03 0.27 1.07 -0.75 4.29 4.90 1xheB1 GLU 32 HB2 0.01 -0.03 -0.00 -0.04 2.09 2.03 1xheB1 GLU 32 HB3 0.01 0.01 -0.01 -0.04 1.99 1.95 1xheB1 GLU 32 HG2 -0.00 0.07 -0.29 -0.04 2.34 2.07 1xheB1 GLU 32 HG3 -0.04 -0.01 -0.29 -0.04 2.34 1.97 1xheB1 ALA 33 H 0.02 0.59 0.34 -0.55 8.40 8.80 1xheB1 ALA 33 HA 0.02 0.07 0.79 -0.75 4.34 4.47 1xheB1 ALA 33 HB3 0.00 0.02 -0.24 -0.04 1.41 1.15 1xheB1 THR 34 H 0.02 0.08 0.18 -0.55 8.28 8.01 1xheB1 THR 34 HA 0.01 0.23 0.47 -0.75 4.39 4.35 1xheB1 THR 34 HB 0.02 -0.04 0.13 -0.04 4.32 4.38 1xheB1 THR 34 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 1xheB1 ASP 35 H 0.01 0.05 0.08 -0.55 8.40 8.00 1xheB1 ASP 35 HA 0.02 0.29 0.58 -0.75 4.63 4.76 1xheB1 ASP 35 HB2 0.02 -0.03 0.17 -0.04 2.71 2.84 1xheB1 ASP 35 HB3 0.02 0.22 -0.25 -0.04 2.70 2.65 1xheB1 GLY 36 H 0.03 0.24 0.15 -0.55 8.43 8.30 1xheB1 GLY 36 HA2 -0.02 0.14 0.21 -0.51 4.01 3.83 1xheB1 GLY 36 HA3 0.06 0.12 0.29 -0.51 4.01 3.97 1xheB1 ALA 37 H 0.05 0.05 -0.11 -0.55 8.40 7.85 1xheB1 ALA 37 HA 0.12 0.18 0.50 -0.75 4.34 4.37 1xheB1 ALA 37 HB3 0.04 0.02 0.04 -0.04 1.41 1.48 1xheB1 GLU 38 H 0.03 -0.01 -0.18 -0.55 8.60 7.90 1xheB1 GLU 38 HA 0.04 0.13 0.45 -0.75 4.29 4.16 1xheB1 GLU 38 HB2 0.02 -0.22 0.19 -0.04 2.09 2.05 1xheB1 GLU 38 HB3 0.03 0.17 0.13 -0.04 1.99 2.28 1xheB1 GLU 38 HG2 0.03 0.13 0.07 -0.04 2.34 2.53 1xheB1 GLU 38 HG3 0.03 -0.05 0.04 -0.04 2.34 2.32 1xheB1 MET 39 H -0.02 0.38 -0.20 -0.55 8.47 8.09 1xheB1 MET 39 HA -0.05 0.06 0.31 -0.75 4.52 4.09 1xheB1 MET 39 HB2 -0.08 -0.02 -0.04 -0.04 2.15 1.96 1xheB1 MET 39 HB3 -0.20 0.06 0.06 -0.04 2.03 1.91 1xheB1 MET 39 HG2 -0.24 0.05 -0.29 -0.04 2.63 2.10 1xheB1 MET 39 HG3 -0.12 -0.00 -0.13 -0.04 2.56 2.26 1xheB1 MET 39 HE3 -0.58 0.02 -0.08 -0.04 2.10 1.42 1xheB1 HIS 40 H -0.02 0.44 -0.17 -0.55 8.41 8.11 1xheB1 HIS 40 HA -0.02 0.07 0.40 -0.75 4.63 4.34 1xheB1 HIS 40 HB2 -0.00 0.02 0.13 -0.04 3.26 3.37 1xheB1 HIS 40 HB3 -0.01 0.01 0.01 -0.04 3.20 3.17 1xheB1 HIS 40 HD2 -0.01 0.05 -0.04 -0.04 6.97 6.92 1xheB1 HIS 40 HE1 0.00 -0.08 -0.02 -0.04 7.75 7.60 1xheB1 GLN 41 H 0.07 0.46 -0.21 -0.55 8.47 8.24 1xheB1 GLN 41 HA 0.03 0.04 0.45 -0.75 4.36 4.12 1xheB1 GLN 41 HB2 0.04 0.05 0.13 -0.04 2.15 2.34 1xheB1 GLN 41 HB3 0.05 0.04 0.14 -0.04 2.02 2.21 1xheB1 GLN 41 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 1xheB1 GLN 41 HG3 0.03 -0.06 0.00 -0.04 2.39 2.32 1xheB1 GLN 41 HE21 0.00 0.01 -0.06 -0.04 6.97 6.89 1xheB1 GLN 41 HE22 -0.02 0.00 -0.02 -0.04 7.69 7.62 1xheB1 ILE 42 H 0.04 0.57 -0.10 -0.55 8.25 8.21 1xheB1 ILE 42 HA 0.14 0.01 0.36 -0.75 4.18 3.94 1xheB1 ILE 42 HB 0.02 0.06 0.05 -0.04 1.89 1.98 1xheB1 ILE 42 HG12 0.26 -0.02 -0.01 -0.04 1.49 1.68 1xheB1 ILE 42 HG13 0.14 -0.07 -0.01 -0.04 1.21 1.24 1xheB1 ILE 42 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.63 1xheB1 ILE 42 HD13 0.11 -0.06 -0.05 -0.04 0.88 0.83 1xheB1 LEU 43 H -0.02 0.50 -0.16 -0.55 8.37 8.14 1xheB1 LEU 43 HA -0.06 0.08 0.30 -0.75 4.35 3.92 1xheB1 LEU 43 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 1xheB1 LEU 43 HB3 -0.02 0.00 -0.01 -0.04 1.64 1.57 1xheB1 LEU 43 HG -0.08 0.01 -0.03 -0.04 1.64 1.50 1xheB1 LEU 43 HD13 -0.13 -0.03 -0.14 -0.04 0.93 0.59 1xheB1 LEU 43 HD23 -0.08 -0.00 -0.08 -0.04 0.89 0.69 1xheB1 SER 44 H -0.01 0.38 -0.40 -0.55 8.46 7.88 1xheB1 SER 44 HA -0.03 0.04 0.54 -0.75 4.49 4.28 1xheB1 SER 44 HB2 -0.02 0.18 0.20 -0.04 3.95 4.27 1xheB1 SER 44 HB3 -0.05 -0.09 -0.07 -0.04 3.93 3.68 1xheB1 GLU 45 H -0.14 0.32 -0.11 -0.55 8.60 8.13 1xheB1 GLU 45 HA -0.23 0.11 0.60 -0.75 4.29 4.01 1xheB1 GLU 45 HB2 -0.50 0.03 0.05 -0.04 2.09 1.62 1xheB1 GLU 45 HB3 -0.60 -0.08 0.07 -0.04 1.99 1.34 1xheB1 GLU 45 HG2 -0.11 0.18 0.04 -0.04 2.34 2.41 1xheB1 GLU 45 HG3 -0.14 -0.10 -0.01 -0.04 2.34 2.04 1xheB1 TYR 46 H -0.12 0.51 -0.05 -0.55 8.29 8.07 1xheB1 TYR 46 HA -0.05 0.11 0.89 -0.75 4.56 4.75 1xheB1 TYR 46 HB2 -0.51 0.04 -0.11 -0.04 3.06 2.44 1xheB1 TYR 46 HB3 -0.38 0.03 -0.01 -0.04 2.98 2.58 1xheB1 TYR 46 HD2 -0.04 0.02 -0.00 -0.04 7.15 7.08 1xheB1 TYR 46 HE2 0.09 -0.05 -0.04 -0.04 6.85 6.81 1xheB1 ASP 47 H 0.14 0.08 0.10 -0.55 8.40 8.17 1xheB1 ASP 47 HA -0.03 0.11 0.58 -0.75 4.63 4.54 1xheB1 ASP 47 HB2 -0.07 -0.01 0.05 -0.04 2.71 2.63 1xheB1 ASP 47 HB3 -0.07 0.03 0.04 -0.04 2.70 2.66 1xheB1 ILE 48 H -0.06 0.26 0.13 -0.55 8.25 8.03 1xheB1 ILE 48 HA -0.04 0.13 0.73 -0.75 4.18 4.24 1xheB1 ILE 48 HB -0.09 0.03 0.02 -0.04 1.89 1.82 1xheB1 ILE 48 HG12 -0.18 0.20 -0.64 -0.04 1.49 0.83 1xheB1 ILE 48 HG13 -0.16 -0.09 -0.29 -0.04 1.21 0.64 1xheB1 ILE 48 HG23 -0.08 -0.03 -0.30 -0.04 0.93 0.48 1xheB1 ILE 48 HD13 -0.48 0.03 -0.24 -0.04 0.88 0.15 1xheB1 ASN 49 H -0.03 0.56 0.29 -0.55 8.53 8.79 1xheB1 ASN 49 HA -0.07 0.16 0.82 -0.75 4.76 4.91 1xheB1 ASN 49 HB2 -0.12 0.01 0.11 -0.04 2.88 2.84 1xheB1 ASN 49 HB3 -0.09 0.02 0.11 -0.04 2.79 2.78 1xheB1 ASN 49 HD21 -0.11 0.02 -0.08 -0.04 7.03 6.82 1xheB1 ASN 49 HD22 -0.08 0.03 -0.01 -0.04 7.74 7.64 1xheB1 LEU 50 H -0.08 0.29 0.15 -0.55 8.37 8.19 1xheB1 LEU 50 HA -0.08 0.32 0.71 -0.75 4.35 4.55 1xheB1 LEU 50 HB2 -0.08 0.10 -0.26 -0.04 1.64 1.35 1xheB1 LEU 50 HB3 -0.13 -0.06 -0.06 -0.04 1.64 1.34 1xheB1 LEU 50 HG -0.14 -0.06 -0.45 -0.04 1.64 0.94 1xheB1 LEU 50 HD13 -0.06 0.03 -0.25 -0.04 0.93 0.61 1xheB1 LEU 50 HD23 -0.06 -0.01 -0.16 -0.04 0.89 0.62 1xheB1 VAL 51 H -0.11 0.71 0.24 -0.55 8.24 8.54 1xheB1 VAL 51 HA -0.11 0.24 1.08 -0.75 4.13 4.59 1xheB1 VAL 51 HB -0.13 0.03 0.09 -0.04 2.12 2.06 1xheB1 VAL 51 HG13 -0.12 -0.03 -0.27 -0.04 0.97 0.51 1xheB1 VAL 51 HG23 -0.10 0.01 -0.17 -0.04 0.95 0.65 1xheB1 ILE 52 H -0.12 0.67 0.28 -0.55 8.25 8.53 1xheB1 ILE 52 HA -0.13 0.35 0.96 -0.75 4.18 4.61 1xheB1 ILE 52 HB -0.09 -0.08 0.12 -0.04 1.89 1.79 1xheB1 ILE 52 HG12 -0.15 0.00 -0.51 -0.04 1.49 0.79 1xheB1 ILE 52 HG13 -0.26 0.02 -0.21 -0.04 1.21 0.71 1xheB1 ILE 52 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 1xheB1 ILE 52 HD13 -0.03 -0.00 -0.16 -0.04 0.88 0.65 1xheB1 MET 53 H -0.15 0.63 0.30 -0.55 8.47 8.70 1xheB1 MET 53 HA -0.04 0.21 1.09 -0.75 4.52 5.02 1xheB1 MET 53 HB2 -0.13 0.02 -0.16 -0.04 2.15 1.84 1xheB1 MET 53 HB3 -0.21 -0.00 -0.02 -0.04 2.03 1.75 1xheB1 MET 53 HG2 0.18 -0.03 -0.27 -0.04 2.63 2.46 1xheB1 MET 53 HG3 0.04 0.03 0.07 -0.04 2.56 2.66 1xheB1 MET 53 HE3 -0.15 0.01 -0.19 -0.04 2.10 1.72 1xheB1 ASP 54 H 0.02 0.54 0.29 -0.55 8.40 8.71 1xheB1 ASP 54 HA 0.04 0.10 0.94 -0.75 4.63 4.95 1xheB1 ASP 54 HB2 0.02 0.02 0.24 -0.04 2.71 2.95 1xheB1 ASP 54 HB3 0.03 0.12 0.09 -0.04 2.70 2.90 1xheB1 ILE 55 H 0.02 0.55 0.35 -0.55 8.25 8.62 1xheB1 ILE 55 HA 0.07 0.03 0.44 -0.75 4.18 3.97 1xheB1 ILE 55 HB -0.09 0.15 0.25 -0.04 1.89 2.15 1xheB1 ILE 55 HG12 -0.37 -0.10 0.01 -0.04 1.49 0.99 1xheB1 ILE 55 HG13 -0.98 0.08 -0.02 -0.04 1.21 0.24 1xheB1 ILE 55 HG23 -0.04 -0.04 -0.13 -0.04 0.93 0.69 1xheB1 ILE 55 HD13 -0.18 0.02 -0.02 -0.04 0.88 0.66 1xheB1 ASN 56 H 0.02 0.09 -0.09 -0.55 8.53 8.00 1xheB1 ASN 56 HA 0.01 0.11 0.63 -0.75 4.76 4.76 1xheB1 ASN 56 HB2 0.02 -0.06 0.17 -0.04 2.88 2.96 1xheB1 ASN 56 HB3 0.02 0.06 0.02 -0.04 2.79 2.84 1xheB1 ASN 56 HD21 0.02 0.05 0.05 -0.04 7.03 7.11 1xheB1 ASN 56 HD22 0.02 -0.10 0.11 -0.04 7.74 7.72 1xheB1 LEU 57 H 0.02 0.24 0.13 -0.55 8.37 8.21 1xheB1 LEU 57 HA 0.02 0.06 0.81 -0.75 4.35 4.49 1xheB1 LEU 57 HB2 0.04 -0.03 -0.68 -0.04 1.64 0.93 1xheB1 LEU 57 HB3 0.03 0.12 -0.08 -0.04 1.64 1.67 1xheB1 LEU 57 HG 0.02 0.05 0.05 -0.04 1.64 1.73 1xheB1 LEU 57 HD13 0.03 0.03 -0.08 -0.04 0.93 0.87 1xheB1 LEU 57 HD23 0.02 0.02 -0.16 -0.04 0.89 0.73 1xheB1 PRO 58 HA 0.02 0.07 0.56 -0.51 4.44 4.58 1xheB1 PRO 58 HB2 0.02 0.02 -0.03 -0.04 2.28 2.25 1xheB1 PRO 58 HB3 0.01 0.02 0.12 -0.04 2.02 2.14 1xheB1 PRO 58 HG2 0.02 0.09 0.13 -0.04 2.03 2.22 1xheB1 PRO 58 HG3 0.02 0.03 0.10 -0.04 2.03 2.13 1xheB1 PRO 58 HD2 0.02 0.07 0.31 -0.04 3.68 4.04 1xheB1 PRO 58 HD3 0.02 0.10 0.15 -0.04 3.65 3.87 1xheB1 GLY 59 H 0.02 0.06 0.17 -0.55 8.43 8.13 1xheB1 GLY 59 HA2 0.02 0.02 0.35 -0.51 4.01 3.88 1xheB1 GLY 59 HA3 0.02 0.02 0.72 -0.51 4.01 4.26 1xheB1 LYS 60 H 0.03 0.03 0.12 -0.55 8.42 8.04 1xheB1 LYS 60 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 1xheB1 LYS 60 HB2 0.04 -0.10 0.16 -0.04 1.87 1.94 1xheB1 LYS 60 HB3 0.05 0.04 -0.05 -0.04 1.79 1.78 1xheB1 LYS 60 HG2 0.05 0.02 -0.04 -0.04 1.46 1.45 1xheB1 LYS 60 HG3 0.03 0.01 0.06 -0.04 1.46 1.52 1xheB1 LYS 60 HD2 0.04 -0.06 0.03 -0.04 1.69 1.66 1xheB1 LYS 60 HD3 0.07 0.01 -0.03 -0.04 1.68 1.69 1xheB1 LYS 60 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 1xheB1 LYS 60 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 1xheB1 ASN 61 H 0.03 0.03 0.23 -0.55 8.53 8.27 1xheB1 ASN 61 HA 0.03 0.31 0.65 -0.75 4.76 4.99 1xheB1 ASN 61 HB2 0.02 0.08 0.28 -0.04 2.88 3.22 1xheB1 ASN 61 HB3 0.02 0.05 0.23 -0.04 2.79 3.05 1xheB1 ASN 61 HD21 0.02 0.04 0.03 -0.04 7.03 7.09 1xheB1 ASN 61 HD22 0.02 0.06 0.13 -0.04 7.74 7.91 1xheB1 GLY 62 H 0.05 0.44 0.21 -0.55 8.43 8.58 1xheB1 GLY 62 HA2 0.10 0.02 0.35 -0.51 4.01 3.98 1xheB1 GLY 62 HA3 0.15 0.27 0.37 -0.51 4.01 4.29 1xheB1 LEU 63 H 0.05 0.12 -0.16 -0.55 8.37 7.83 1xheB1 LEU 63 HA 0.21 0.16 0.49 -0.75 4.35 4.45 1xheB1 LEU 63 HB2 0.01 -0.05 0.07 -0.04 1.64 1.62 1xheB1 LEU 63 HB3 0.03 0.08 -0.05 -0.04 1.64 1.66 1xheB1 LEU 63 HG -0.18 -0.06 0.02 -0.04 1.64 1.38 1xheB1 LEU 63 HD13 -0.08 0.00 0.01 -0.04 0.93 0.82 1xheB1 LEU 63 HD23 -0.10 0.04 -0.06 -0.04 0.89 0.72 1xheB1 LEU 64 H 0.06 0.16 -0.26 -0.55 8.37 7.78 1xheB1 LEU 64 HA 0.06 0.12 0.35 -0.75 4.35 4.12 1xheB1 LEU 64 HB2 0.04 -0.04 0.08 -0.04 1.64 1.68 1xheB1 LEU 64 HB3 0.05 0.11 0.10 -0.04 1.64 1.86 1xheB1 LEU 64 HG 0.05 0.02 -0.23 -0.04 1.64 1.44 1xheB1 LEU 64 HD13 0.03 0.01 0.02 -0.04 0.93 0.96 1xheB1 LEU 64 HD23 0.03 -0.02 0.00 -0.04 0.89 0.87 1xheB1 LEU 65 H 0.07 0.52 -0.06 -0.55 8.37 8.36 1xheB1 LEU 65 HA 0.08 0.01 0.45 -0.75 4.35 4.14 1xheB1 LEU 65 HB2 0.06 0.04 0.03 -0.04 1.64 1.72 1xheB1 LEU 65 HB3 0.00 0.06 -0.12 -0.04 1.64 1.54 1xheB1 LEU 65 HG -0.02 -0.02 -0.07 -0.04 1.64 1.48 1xheB1 LEU 65 HD13 0.10 -0.04 -0.02 -0.04 0.93 0.93 1xheB1 LEU 65 HD23 0.04 -0.02 -0.22 -0.04 0.89 0.64 1xheB1 ALA 66 H 0.12 0.49 -0.39 -0.55 8.40 8.07 1xheB1 ALA 66 HA -0.02 0.04 0.37 -0.75 4.34 3.98 1xheB1 ALA 66 HB3 0.10 0.03 0.01 -0.04 1.41 1.52 1xheB1 ARG 67 H 0.08 0.26 -0.31 -0.55 8.46 7.95 1xheB1 ARG 67 HA 0.05 0.15 0.42 -0.75 4.34 4.21 1xheB1 ARG 67 HB2 0.06 0.00 0.23 -0.04 1.90 2.15 1xheB1 ARG 67 HB3 0.04 -0.03 -0.01 -0.04 1.80 1.75 1xheB1 ARG 67 HG2 0.05 0.09 0.06 -0.04 1.67 1.83 1xheB1 ARG 67 HG3 0.06 0.01 0.01 -0.04 1.67 1.71 1xheB1 ARG 67 HD2 0.03 -0.05 -0.01 -0.04 3.22 3.15 1xheB1 ARG 67 HD3 0.03 0.04 -0.00 -0.04 3.22 3.24 1xheB1 GLU 68 H 0.06 0.45 -0.16 -0.55 8.60 8.41 1xheB1 GLU 68 HA 0.05 0.02 0.37 -0.75 4.29 3.97 1xheB1 GLU 68 HB2 0.12 0.07 0.20 -0.04 2.09 2.45 1xheB1 GLU 68 HB3 0.16 -0.02 -0.03 -0.04 1.99 2.05 1xheB1 GLU 68 HG2 0.03 -0.01 0.01 -0.04 2.34 2.34 1xheB1 GLU 68 HG3 0.05 0.05 0.03 -0.04 2.34 2.44 1xheB1 LEU 69 H 0.05 0.65 -0.05 -0.55 8.37 8.48 1xheB1 LEU 69 HA 0.05 -0.05 0.39 -0.75 4.35 3.99 1xheB1 LEU 69 HB2 -0.02 0.13 0.16 -0.04 1.64 1.86 1xheB1 LEU 69 HB3 -0.03 0.18 -0.02 -0.04 1.64 1.73 1xheB1 LEU 69 HG -0.10 -0.10 -0.06 -0.04 1.64 1.34 1xheB1 LEU 69 HD13 -0.10 -0.00 -0.14 -0.04 0.93 0.65 1xheB1 LEU 69 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 1xheB1 ARG 70 H 0.02 0.41 -0.46 -0.55 8.46 7.88 1xheB1 ARG 70 HA -0.00 0.31 0.44 -0.75 4.34 4.33 1xheB1 ARG 70 HB2 0.02 0.06 0.19 -0.04 1.90 2.13 1xheB1 ARG 70 HB3 0.01 -0.07 0.05 -0.04 1.80 1.76 1xheB1 ARG 70 HG2 -0.01 -0.10 -0.01 -0.04 1.67 1.50 1xheB1 ARG 70 HG3 0.02 0.22 0.10 -0.04 1.67 1.96 1xheB1 ARG 70 HD2 0.00 -0.06 0.09 -0.04 3.22 3.21 1xheB1 ARG 70 HD3 -0.01 0.12 0.13 -0.04 3.22 3.43 1xheB1 GLU 71 H 0.02 0.33 -0.22 -0.55 8.60 8.19 1xheB1 GLU 71 HA 0.01 0.03 0.58 -0.75 4.29 4.16 1xheB1 GLU 71 HB2 0.02 0.11 0.21 -0.04 2.09 2.38 1xheB1 GLU 71 HB3 0.01 -0.08 0.01 -0.04 1.99 1.88 1xheB1 GLU 71 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 1xheB1 GLU 71 HG3 0.01 0.05 0.02 -0.04 2.34 2.39 1xheB1 GLN 72 H 0.02 0.32 -0.24 -0.55 8.47 8.02 1xheB1 GLN 72 HA 0.00 0.10 0.77 -0.75 4.36 4.48 1xheB1 GLN 72 HB2 0.01 -0.08 0.04 -0.04 2.15 2.08 1xheB1 GLN 72 HB3 0.03 0.04 0.08 -0.04 2.02 2.12 1xheB1 GLN 72 HG2 0.02 0.14 -0.18 -0.04 2.40 2.33 1xheB1 GLN 72 HG3 0.01 -0.05 -0.11 -0.04 2.39 2.20 1xheB1 GLN 72 HE21 0.13 -0.08 -0.07 -0.04 6.97 6.91 1xheB1 GLN 72 HE22 0.03 0.05 -0.08 -0.04 7.69 7.64 1xheB1 ALA 73 H 0.00 0.66 0.19 -0.55 8.40 8.71 1xheB1 ALA 73 HA -0.01 0.11 0.88 -0.75 4.34 4.56 1xheB1 ALA 73 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.29 1xheB1 ASN 74 H -0.02 0.11 0.12 -0.55 8.53 8.20 1xheB1 ASN 74 HA -0.02 0.31 0.94 -0.75 4.76 5.24 1xheB1 ASN 74 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 1xheB1 ASN 74 HB3 -0.01 0.01 0.02 -0.04 2.79 2.77 1xheB1 ASN 74 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.97 1xheB1 ASN 74 HD22 -0.01 -0.00 0.03 -0.04 7.74 7.72 1xheB1 VAL 75 H -0.03 -0.02 -0.24 -0.55 8.24 7.40 1xheB1 VAL 75 HA -0.04 0.02 0.40 -0.75 4.13 3.75 1xheB1 VAL 75 HB -0.05 -0.04 0.05 -0.04 2.12 2.04 1xheB1 VAL 75 HG13 -0.06 0.00 -0.23 -0.04 0.97 0.63 1xheB1 VAL 75 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.71 1xheB1 ALA 76 H -0.05 0.19 0.20 -0.55 8.40 8.19 1xheB1 ALA 76 HA -0.04 0.07 0.54 -0.75 4.34 4.16 1xheB1 ALA 76 HB3 -0.04 0.04 0.15 -0.04 1.41 1.52 1xheB1 LEU 77 H -0.06 0.16 0.26 -0.55 8.37 8.18 1xheB1 LEU 77 HA -0.14 0.23 0.99 -0.75 4.35 4.67 1xheB1 LEU 77 HB2 -0.13 0.16 -0.21 -0.04 1.64 1.41 1xheB1 LEU 77 HB3 -0.12 0.04 0.15 -0.04 1.64 1.67 1xheB1 LEU 77 HG -0.43 -0.12 -0.32 -0.04 1.64 0.73 1xheB1 LEU 77 HD13 -0.32 0.02 -0.12 -0.04 0.93 0.47 1xheB1 LEU 77 HD23 -0.25 0.01 -0.16 -0.04 0.89 0.45 1xheB1 MET 78 H -0.15 0.72 0.38 -0.55 8.47 8.87 1xheB1 MET 78 HA -0.08 0.21 0.94 -0.75 4.52 4.84 1xheB1 MET 78 HB2 -0.07 -0.05 0.02 -0.04 2.15 2.01 1xheB1 MET 78 HB3 -0.04 0.00 -0.11 -0.04 2.03 1.83 1xheB1 MET 78 HG2 -0.00 -0.00 -0.11 -0.04 2.63 2.47 1xheB1 MET 78 HG3 -0.03 -0.03 -0.35 -0.04 2.56 2.11 1xheB1 MET 78 HE3 0.05 -0.01 -0.31 -0.04 2.10 1.78 1xheB1 PHE 79 H 0.03 0.61 0.31 -0.55 8.34 8.73 1xheB1 PHE 79 HA -0.13 0.20 0.91 -0.75 4.62 4.85 1xheB1 PHE 79 HB2 -0.24 0.04 0.20 -0.04 3.15 3.12 1xheB1 PHE 79 HB3 -0.50 -0.04 -0.05 -0.04 3.06 2.42 1xheB1 PHE 79 HD2 0.04 0.06 -0.10 -0.04 7.28 7.25 1xheB1 PHE 79 HE2 0.04 0.09 -0.15 -0.04 7.38 7.32 1xheB1 PHE 79 HZ 0.03 0.04 -0.04 -0.04 7.32 7.31 1xheB1 LEU 80 H 0.03 0.82 0.46 -0.55 8.37 9.14 1xheB1 LEU 80 HA -0.20 0.39 0.97 -0.75 4.35 4.75 1xheB1 LEU 80 HB2 -0.06 0.05 -0.08 -0.04 1.64 1.52 1xheB1 LEU 80 HB3 -0.05 -0.14 -0.08 -0.04 1.64 1.33 1xheB1 LEU 80 HG -0.19 -0.03 -0.06 -0.04 1.64 1.32 1xheB1 LEU 80 HD13 -0.23 0.05 -0.12 -0.04 0.93 0.59 1xheB1 LEU 80 HD23 -0.13 -0.01 -0.17 -0.04 0.89 0.54 1xheB1 THR 81 H -0.12 0.70 0.33 -0.55 8.28 8.63 1xheB1 THR 81 HA -0.02 -0.02 0.35 -0.75 4.39 3.96 1xheB1 THR 81 HB -0.04 0.09 0.14 -0.04 4.32 4.46 1xheB1 THR 81 HG23 0.14 0.01 -0.14 -0.04 1.22 1.20 1xheB1 GLY 82 H 0.03 0.18 0.12 -0.55 8.43 8.21 1xheB1 GLY 82 HA2 0.07 0.08 0.84 -0.51 4.01 4.49 1xheB1 GLY 82 HA3 0.05 0.05 0.39 -0.51 4.01 3.99 1xheB1 ARG 83 H 0.05 0.03 -0.25 -0.55 8.46 7.74 1xheB1 ARG 83 HA 0.04 0.23 0.76 -0.75 4.34 4.61 1xheB1 ASP 84 H 0.05 0.24 -0.04 -0.55 8.40 8.11 1xheB1 ASP 84 HA 0.10 0.06 0.67 -0.75 4.63 4.70 1xheB1 ASP 84 HB2 0.06 0.10 0.08 -0.04 2.71 2.91 1xheB1 ASP 84 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 1xheB1 ASN 85 H 0.02 0.23 -0.03 -0.55 8.53 8.20 1xheB1 ASN 85 HA -0.01 0.09 0.63 -0.75 4.76 4.72 1xheB1 ASN 85 HB2 0.01 0.16 -0.22 -0.04 2.88 2.79 1xheB1 ASN 85 HB3 0.03 0.10 -0.14 -0.04 2.79 2.74 1xheB1 ASN 85 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 1xheB1 ASN 85 HD22 0.00 0.07 -0.04 -0.04 7.74 7.74 1xheB1 GLU 86 H -0.04 0.25 0.13 -0.55 8.60 8.40 1xheB1 GLU 86 HA -0.11 0.10 0.31 -0.75 4.29 3.84 1xheB1 GLU 86 HB2 -0.04 -0.01 0.15 -0.04 2.09 2.15 1xheB1 GLU 86 HB3 -0.05 0.08 -0.04 -0.04 1.99 1.94 1xheB1 GLU 86 HG2 -0.03 -0.05 0.03 -0.04 2.34 2.25 1xheB1 GLU 86 HG3 -0.03 0.07 0.03 -0.04 2.34 2.37 1xheB1 VAL 87 H -0.05 0.10 -0.10 -0.55 8.24 7.64 1xheB1 VAL 87 HA -0.06 0.14 0.41 -0.75 4.13 3.86 1xheB1 VAL 87 HB -0.04 -0.05 0.09 -0.04 2.12 2.08 1xheB1 VAL 87 HG13 -0.04 0.03 -0.12 -0.04 0.97 0.80 1xheB1 VAL 87 HG23 -0.03 0.02 0.03 -0.04 0.95 0.93 1xheB1 ASP 88 H -0.07 0.07 -0.19 -0.55 8.40 7.66 1xheB1 ASP 88 HA -0.09 0.06 0.43 -0.75 4.63 4.27 1xheB1 ASP 88 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 1xheB1 ASP 88 HB3 0.01 0.03 0.01 -0.04 2.70 2.71 1xheB1 LYS 89 H -0.31 0.31 -0.25 -0.55 8.42 7.62 1xheB1 LYS 89 HA -1.86 0.02 0.31 -0.75 4.32 2.04 1xheB1 LYS 89 HB2 -0.49 0.01 0.07 -0.04 1.87 1.42 1xheB1 LYS 89 HB3 -0.33 0.10 0.10 -0.04 1.79 1.63 1xheB1 LYS 89 HG2 -0.93 -0.01 -0.02 -0.04 1.46 0.46 1xheB1 LYS 89 HG3 -0.48 -0.04 -0.06 -0.04 1.46 0.84 1xheB1 LYS 89 HD2 -0.17 0.04 -0.14 -0.04 1.69 1.38 1xheB1 LYS 89 HD3 -0.08 0.04 -0.05 -0.04 1.68 1.55 1xheB1 LYS 89 HE2 -0.15 -0.07 -0.01 -0.04 2.99 2.72 1xheB1 LYS 89 HE3 -0.08 0.03 -0.03 -0.04 2.99 2.87 1xheB1 ILE 90 H -0.19 0.57 -0.00 -0.55 8.25 8.08 1xheB1 ILE 90 HA -0.09 0.07 0.50 -0.75 4.18 3.91 1xheB1 ILE 90 HB -0.08 0.06 0.19 -0.04 1.89 2.01 1xheB1 ILE 90 HG12 -0.04 0.00 0.02 -0.04 1.49 1.43 1xheB1 ILE 90 HG13 -0.06 0.02 0.04 -0.04 1.21 1.17 1xheB1 ILE 90 HG23 -0.03 0.00 -0.14 -0.04 0.93 0.73 1xheB1 ILE 90 HD13 -0.08 -0.03 0.02 -0.04 0.88 0.74 1xheB1 LEU 91 H -0.09 0.66 -0.00 -0.55 8.37 8.39 1xheB1 LEU 91 HA -0.02 0.04 0.47 -0.75 4.35 4.10 1xheB1 LEU 91 HB2 -0.08 0.09 0.19 -0.04 1.64 1.81 1xheB1 LEU 91 HB3 -0.04 -0.03 -0.07 -0.04 1.64 1.46 1xheB1 LEU 91 HG -0.03 0.01 0.04 -0.04 1.64 1.61 1xheB1 LEU 91 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1xheB1 LEU 91 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87 1xheB1 GLY 92 H -0.10 0.53 -0.17 -0.55 8.43 8.15 1xheB1 GLY 92 HA2 0.18 0.00 0.34 -0.51 4.01 4.01 1xheB1 GLY 92 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 1xheB1 LEU 93 H 0.05 0.44 -0.16 -0.55 8.37 8.14 1xheB1 LEU 93 HA 0.14 0.20 0.52 -0.75 4.35 4.46 1xheB1 LEU 93 HB2 0.01 0.00 0.16 -0.04 1.64 1.78 1xheB1 LEU 93 HB3 0.05 0.02 0.01 -0.04 1.64 1.67 1xheB1 LEU 93 HG 0.05 0.17 0.05 -0.04 1.64 1.87 1xheB1 LEU 93 HD13 -0.00 -0.05 -0.07 -0.04 0.93 0.77 1xheB1 LEU 93 HD23 0.15 -0.01 -0.22 -0.04 0.89 0.77 1xheB1 GLU 94 H 0.03 0.67 -0.06 -0.55 8.60 8.69 1xheB1 GLU 94 HA 0.03 0.00 0.36 -0.75 4.29 3.92 1xheB1 GLU 94 HB2 0.01 -0.08 0.10 -0.04 2.09 2.08 1xheB1 GLU 94 HB3 0.01 0.05 0.25 -0.04 1.99 2.26 1xheB1 GLU 94 HG2 0.01 -0.11 -0.03 -0.04 2.34 2.17 1xheB1 GLU 94 HG3 0.02 0.05 -0.31 -0.04 2.34 2.06 1xheB1 ILE 95 H 0.09 0.50 -0.18 -0.55 8.25 8.10 1xheB1 ILE 95 HA 0.05 0.10 0.62 -0.75 4.18 4.19 1xheB1 ILE 95 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 1xheB1 ILE 95 HG12 0.17 -0.15 -0.04 -0.04 1.49 1.43 1xheB1 ILE 95 HG13 0.21 0.17 0.01 -0.04 1.21 1.56 1xheB1 ILE 95 HG23 0.05 0.02 -0.02 -0.04 0.93 0.94 1xheB1 ILE 95 HD13 0.13 -0.01 -0.42 -0.04 0.88 0.54 1xheB1 GLY 96 H 0.08 0.38 -0.50 -0.55 8.43 7.85 1xheB1 GLY 96 HA2 0.04 0.03 0.18 -0.51 4.01 3.74 1xheB1 GLY 96 HA3 0.03 0.14 0.71 -0.51 4.01 4.37 1xheB1 ALA 97 H 0.14 0.40 0.16 -0.55 8.40 8.55 1xheB1 ALA 97 HA -0.06 0.04 0.57 -0.75 4.34 4.13 1xheB1 ALA 97 HB3 0.12 -0.05 -0.06 -0.04 1.41 1.38 1xheB1 ASP 98 H -0.03 0.39 0.44 -0.55 8.40 8.65 1xheB1 ASP 98 HA 0.03 0.13 0.62 -0.75 4.63 4.65 1xheB1 ASP 98 HB2 -0.01 -0.02 0.13 -0.04 2.71 2.77 1xheB1 ASP 98 HB3 0.01 -0.04 0.12 -0.04 2.70 2.75 1xheB1 ASP 99 H 0.04 0.32 0.17 -0.55 8.40 8.37 1xheB1 ASP 99 HA 0.10 0.16 0.43 -0.75 4.63 4.58 1xheB1 ASP 99 HB2 0.04 0.03 -0.30 -0.04 2.71 2.44 1xheB1 ASP 99 HB3 0.04 -0.08 -0.13 -0.04 2.70 2.49 1xheB1 TYR 100 H 0.17 0.30 0.09 -0.55 8.29 8.30 1xheB1 TYR 100 HA 0.14 0.10 0.83 -0.75 4.56 4.88 1xheB1 TYR 100 HB2 0.10 0.08 -0.20 -0.04 3.06 3.00 1xheB1 TYR 100 HB3 0.05 -0.01 0.07 -0.04 2.98 3.05 1xheB1 TYR 100 HD2 0.07 0.02 -0.21 -0.04 7.15 6.98 1xheB1 TYR 100 HE2 -0.19 0.00 -0.18 -0.04 6.85 6.45 1xheB1 ILE 101 H -0.23 0.79 0.22 -0.55 8.25 8.48 1xheB1 ILE 101 HA 0.07 0.17 1.04 -0.75 4.18 4.71 1xheB1 ILE 101 HB -0.14 0.02 0.02 -0.04 1.89 1.75 1xheB1 ILE 101 HG12 0.04 0.03 -0.08 -0.04 1.49 1.43 1xheB1 ILE 101 HG13 0.03 -0.12 -0.83 -0.04 1.21 0.25 1xheB1 ILE 101 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1xheB1 ILE 101 HD13 -0.01 0.00 -0.15 -0.04 0.88 0.69 1xheB1 THR 102 H 0.11 0.20 0.10 -0.55 8.28 8.14 1xheB1 THR 102 HA 0.06 0.24 0.94 -0.75 4.39 4.87 1xheB1 THR 102 HB 0.11 0.02 -0.05 -0.04 4.32 4.35 1xheB1 THR 102 HG23 0.22 -0.01 -0.11 -0.04 1.22 1.27 1xheB1 LYS 103 H 0.12 0.51 0.35 -0.55 8.42 8.84 1xheB1 LYS 103 HA 0.27 -0.07 0.58 -0.75 4.32 4.35 1xheB1 LYS 103 HB2 0.10 -0.09 0.30 -0.04 1.87 2.14 1xheB1 LYS 103 HB3 0.07 0.08 0.05 -0.04 1.79 1.95 1xheB1 LYS 103 HG2 0.10 0.00 0.06 -0.04 1.46 1.59 1xheB1 LYS 103 HG3 0.23 -0.02 0.08 -0.04 1.46 1.70 1xheB1 LYS 103 HD2 0.33 0.04 -0.12 -0.04 1.69 1.89 1xheB1 LYS 103 HD3 0.13 0.02 -0.24 -0.04 1.68 1.55 1xheB1 LYS 103 HE2 0.09 -0.03 0.00 -0.04 2.99 3.01 1xheB1 LYS 103 HE3 0.15 0.02 -0.01 -0.04 2.99 3.11 1xheB1 PRO 104 HA -0.02 -0.04 0.44 -0.51 4.44 4.31 1xheB1 PRO 104 HB2 -0.13 0.08 0.01 -0.04 2.28 2.21 1xheB1 PRO 104 HB3 -0.06 -0.01 0.11 -0.04 2.02 2.02 1xheB1 PRO 104 HG2 -0.02 0.04 0.06 -0.04 2.03 2.06 1xheB1 PRO 104 HG3 -0.02 0.03 0.07 -0.04 2.03 2.06 1xheB1 PRO 104 HD2 0.03 0.10 0.36 -0.04 3.68 4.13 1xheB1 PRO 104 HD3 0.02 0.08 0.10 -0.04 3.65 3.80 1xheB1 PHE 105 H -0.64 0.10 0.14 -0.55 8.34 7.39 1xheB1 PHE 105 HA 0.01 0.25 0.91 -0.75 4.62 5.04 1xheB1 PHE 105 HB2 0.01 0.01 -0.07 -0.04 3.15 3.06 1xheB1 PHE 105 HB3 0.01 0.19 -0.14 -0.04 3.06 3.09 1xheB1 PHE 105 HD2 -0.00 0.01 -0.43 -0.04 7.28 6.82 1xheB1 PHE 105 HE2 -0.01 -0.02 -0.10 -0.04 7.38 7.21 1xheB1 PHE 105 HZ 0.01 -0.01 -0.08 -0.04 7.32 7.20 1xheB1 ASN 106 H 0.12 0.17 0.15 -0.55 8.53 8.42 1xheB1 ASN 106 HA -0.04 0.25 0.86 -0.75 4.76 5.08 1xheB1 ASN 106 HB2 0.02 0.12 0.14 -0.04 2.88 3.12 1xheB1 ASN 106 HB3 0.05 -0.19 0.16 -0.04 2.79 2.77 1xheB1 ASN 106 HD21 -0.01 0.05 0.03 -0.04 7.03 7.06 1xheB1 ASN 106 HD22 -0.01 0.05 0.03 -0.04 7.74 7.77 1xheB1 PRO 107 HA 0.19 0.07 0.42 -0.51 4.44 4.60 1xheB1 PRO 107 HB2 -0.04 0.05 -0.02 -0.04 2.28 2.24 1xheB1 PRO 107 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 1xheB1 PRO 107 HG2 -0.06 0.08 0.08 -0.04 2.03 2.08 1xheB1 PRO 107 HG3 -0.08 0.06 0.07 -0.04 2.03 2.03 1xheB1 PRO 107 HD2 -0.05 0.07 0.26 -0.04 3.68 3.92 1xheB1 PRO 107 HD3 -0.17 0.40 0.29 -0.04 3.65 4.14 1xheB1 ARG 108 H 0.00 0.12 -0.25 -0.55 8.46 7.78 1xheB1 ARG 108 HA -0.04 0.14 0.38 -0.75 4.34 4.08 1xheB1 ARG 108 HB2 -0.00 -0.03 0.02 -0.04 1.90 1.85 1xheB1 ARG 108 HB3 -0.01 0.07 0.00 -0.04 1.80 1.82 1xheB1 ARG 108 HG2 -0.02 -0.07 0.04 -0.04 1.67 1.57 1xheB1 ARG 108 HG3 -0.02 0.05 0.01 -0.04 1.67 1.67 1xheB1 ARG 108 HD2 -0.03 0.05 -0.01 -0.04 3.22 3.20 1xheB1 ARG 108 HD3 -0.04 -0.00 -0.07 -0.04 3.22 3.06 1xheB1 GLU 109 H 0.04 0.09 -0.23 -0.55 8.60 7.95 1xheB1 GLU 109 HA 0.03 0.09 0.40 -0.75 4.29 4.05 1xheB1 GLU 109 HB2 0.05 -0.02 0.12 -0.04 2.09 2.19 1xheB1 GLU 109 HB3 0.08 0.06 0.14 -0.04 1.99 2.23 1xheB1 GLU 109 HG2 0.05 0.02 -0.27 -0.04 2.34 2.10 1xheB1 GLU 109 HG3 0.04 0.01 0.05 -0.04 2.34 2.41 1xheB1 LEU 110 H 0.06 0.35 -0.28 -0.55 8.37 7.96 1xheB1 LEU 110 HA 0.02 0.03 0.35 -0.75 4.35 4.00 1xheB1 LEU 110 HB2 -0.02 -0.04 0.00 -0.04 1.64 1.54 1xheB1 LEU 110 HB3 -0.02 0.17 0.12 -0.04 1.64 1.87 1xheB1 LEU 110 HG -0.03 0.06 -0.25 -0.04 1.64 1.37 1xheB1 LEU 110 HD13 0.02 -0.01 -0.07 -0.04 0.93 0.82 1xheB1 LEU 110 HD23 -0.18 -0.01 -0.11 -0.04 0.89 0.55 1xheB1 THR 111 H -0.08 0.54 -0.06 -0.55 8.28 8.13 1xheB1 THR 111 HA -0.00 0.06 0.41 -0.75 4.39 4.10 1xheB1 THR 111 HB -0.16 0.04 0.01 -0.04 4.32 4.16 1xheB1 THR 111 HG23 -0.54 0.04 -0.08 -0.04 1.22 0.60 1xheB1 ILE 112 H 0.00 0.57 -0.13 -0.55 8.25 8.14 1xheB1 ILE 112 HA 0.03 0.08 0.69 -0.75 4.18 4.24 1xheB1 ILE 112 HB 0.02 0.05 0.13 -0.04 1.89 2.05 1xheB1 ILE 112 HG12 0.01 -0.00 0.03 -0.04 1.49 1.48 1xheB1 ILE 112 HG13 -0.00 0.05 0.09 -0.04 1.21 1.31 1xheB1 ILE 112 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.83 1xheB1 ILE 112 HD13 0.01 -0.03 -0.05 -0.04 0.88 0.76 1xheB1 ARG 113 H 0.04 0.63 -0.11 -0.55 8.46 8.47 1xheB1 ARG 113 HA 0.04 0.02 0.40 -0.75 4.34 4.05 1xheB1 ARG 113 HB2 0.05 0.06 0.09 -0.04 1.90 2.06 1xheB1 ARG 113 HB3 0.05 -0.03 -0.03 -0.04 1.80 1.74 1xheB1 ARG 113 HG2 0.04 -0.04 0.03 -0.04 1.67 1.66 1xheB1 ARG 113 HG3 0.04 0.24 0.10 -0.04 1.67 2.02 1xheB1 ARG 113 HD2 0.04 -0.05 -0.09 -0.04 3.22 3.08 1xheB1 ARG 113 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 1xheB1 ALA 114 H 0.12 0.56 -0.18 -0.55 8.40 8.35 1xheB1 ALA 114 HA 0.11 -0.00 0.41 -0.75 4.34 4.10 1xheB1 ALA 114 HB3 0.35 0.01 0.01 -0.04 1.41 1.74 1xheB1 ARG 115 H 0.13 0.55 -0.20 -0.55 8.46 8.38 1xheB1 ARG 115 HA 0.14 0.04 0.37 -0.75 4.34 4.14 1xheB1 ARG 115 HB2 0.14 0.03 0.14 -0.04 1.90 2.16 1xheB1 ARG 115 HB3 0.08 0.04 0.21 -0.04 1.80 2.09 1xheB1 ARG 115 HG2 0.06 -0.02 -0.16 -0.04 1.67 1.51 1xheB1 ARG 115 HG3 0.10 0.02 0.03 -0.04 1.67 1.78 1xheB1 ARG 115 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1xheB1 ARG 115 HD3 0.05 -0.02 0.01 -0.04 3.22 3.22 1xheB1 ASN 116 H 0.06 0.57 -0.14 -0.55 8.53 8.47 1xheB1 ASN 116 HA 0.03 0.02 0.27 -0.75 4.76 4.34 1xheB1 ASN 116 HB2 0.03 0.05 0.12 -0.04 2.88 3.04 1xheB1 ASN 116 HB3 0.03 -0.04 -0.01 -0.04 2.79 2.73 1xheB1 ASN 116 HD21 0.03 -0.08 -0.04 -0.04 7.03 6.89 1xheB1 ASN 116 HD22 0.03 -0.03 -0.04 -0.04 7.74 7.67 1xheB1 LEU 117 H 0.04 0.53 -0.18 -0.55 8.37 8.21 1xheB1 LEU 117 HA 0.02 0.02 0.51 -0.75 4.35 4.14 1xheB1 LEU 117 HB2 0.03 0.00 0.11 -0.04 1.64 1.74 1xheB1 LEU 117 HB3 0.03 0.08 0.18 -0.04 1.64 1.89 1xheB1 LEU 117 HG -0.00 0.01 -0.12 -0.04 1.64 1.49 1xheB1 LEU 117 HD13 0.00 0.00 0.08 -0.04 0.93 0.97 1xheB1 LEU 117 HD23 -0.00 -0.04 -0.07 -0.04 0.89 0.74 1xheB1 LEU 118 H 0.03 0.75 -0.01 -0.55 8.37 8.60 1xheB1 LEU 118 HA -0.02 -0.04 0.45 -0.75 4.35 3.98 1xheB1 LEU 118 HB2 0.03 0.20 0.15 -0.04 1.64 1.99 1xheB1 LEU 118 HB3 -0.03 0.02 -0.01 -0.04 1.64 1.58 1xheB1 LEU 118 HG -0.11 -0.03 0.00 -0.04 1.64 1.46 1xheB1 LEU 118 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.77 1xheB1 LEU 118 HD23 -0.10 -0.01 -0.14 -0.04 0.89 0.60 1xheB1 SER 119 H 0.02 0.41 -0.40 -0.55 8.46 7.94 1xheB1 SER 119 HA 0.00 0.06 0.45 -0.75 4.49 4.25 1xheB1 SER 119 HB2 0.02 0.15 0.19 -0.04 3.95 4.27 1xheB1 SER 119 HB3 0.01 -0.08 0.00 -0.04 3.93 3.82 1xheB1 ARG 120 H 0.01 0.33 -0.18 -0.55 8.46 8.06 1xheB1 ARG 120 HA -0.00 0.06 0.66 -0.75 4.34 4.30 1xheB1 ARG 120 HB2 0.00 0.12 0.17 -0.04 1.90 2.16 1xheB1 ARG 120 HB3 0.00 -0.08 0.07 -0.04 1.80 1.75 1xheB1 ARG 120 HG2 0.01 -0.05 -0.00 -0.04 1.67 1.59 1xheB1 ARG 120 HG3 0.01 0.21 0.12 -0.04 1.67 1.97 1xheB1 ARG 120 HD2 0.01 -0.01 0.03 -0.04 3.22 3.20 1xheB1 ARG 120 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 1xheB1 THR 121 H -0.01 0.30 -0.07 -0.55 8.28 7.95 1xheB1 THR 121 HA -0.02 0.16 0.67 -0.75 4.39 4.45 1xheB1 THR 121 HB -0.03 -0.06 0.10 -0.04 4.32 4.29 1xheB1 THR 121 HG23 -0.01 0.01 -0.01 -0.04 1.22 1.17 1xheB1 MET 122 H -0.02 0.58 0.01 -0.55 8.47 8.49 1xheB1 MET 122 HA -0.04 -0.01 0.69 -0.75 4.52 4.41 1xheB1 MET 122 HB2 -0.04 0.26 0.25 -0.04 2.15 2.58 1xheB1 MET 122 HB3 -0.05 0.01 0.06 -0.04 2.03 2.02 1xheB1 MET 122 HG2 -0.07 -0.04 0.03 -0.04 2.63 2.51 1xheB1 MET 122 HG3 -0.06 -0.06 0.04 -0.04 2.56 2.44 1xheB1 MET 122 HE3 -0.10 0.03 -0.13 -0.04 2.10 1.86 1xheB1 GLN 123 H -0.03 0.14 0.08 -0.55 8.47 8.11 1xheB1 GLN 123 HA -0.02 0.25 0.61 -0.75 4.36 4.45 1xheB1 GLN 123 HB2 -0.02 -0.01 0.05 -0.04 2.15 2.13 1xheB1 GLN 123 HB3 -0.01 -0.05 0.03 -0.04 2.02 1.94 1xheB1 GLN 123 HG2 -0.02 0.07 -0.48 -0.04 2.40 1.93 1xheB1 GLN 123 HG3 -0.01 -0.05 -0.06 -0.04 2.39 2.23 1xheB1 GLN 123 HE21 -0.00 -0.06 -0.00 -0.04 6.97 6.86 1xheB1 GLN 123 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63