============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 3 1.000 28.748 17.855 62.720 -99.200 -91.000 HIS 14 0.900 39.093 9.078 77.981 -99.200 -91.000 TYR 20 0.840 43.371 12.839 64.091 -99.200 -91.000 HIS 21 0.900 39.562 9.812 65.421 -99.200 -91.000 HIS 32 0.900 32.404 24.778 76.464 -99.200 -91.000 PHE 38 1.000 27.003 22.515 79.070 -99.200 -91.000 PHE 39 1.000 25.666 27.540 85.020 -99.200 -91.000 HIS 41 0.900 32.183 29.578 77.719 -99.200 -91.000 PHE 63 1.000 21.079 11.616 86.219 -99.200 -91.000 HIS 92 0.900 10.834 12.821 71.051 -99.200 -91.000 TYR 96 0.840 22.115 7.271 76.194 -99.200 -91.000 PHE 101 1.000 34.891 6.051 72.052 -99.200 -91.000 TYR 112 0.840 25.760 6.677 60.528 -99.200 -91.000 HIS 113 0.900 24.301 12.264 66.371 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4aA1 GLN 2 HA 0.02 -0.08 0.20 -0.75 4.36 3.74 2b4aA1 PRO 3 HA 0.06 0.17 0.73 -0.51 4.44 4.90 2b4aA1 PRO 3 HB2 0.03 -0.02 -0.04 -0.04 2.28 2.20 2b4aA1 PRO 3 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2b4aA1 PRO 3 HG2 0.02 0.03 0.02 -0.04 2.03 2.07 2b4aA1 PRO 3 HG3 0.01 -0.01 0.05 -0.04 2.03 2.04 2b4aA1 PRO 3 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 2b4aA1 PRO 3 HD3 0.02 0.08 0.12 -0.04 3.65 3.83 2b4aA1 PHE 4 H 0.16 0.20 0.12 -0.55 8.34 8.27 2b4aA1 PHE 4 HA 0.00 0.17 0.78 -0.75 4.62 4.82 2b4aA1 PHE 4 HB2 -0.00 0.10 0.04 -0.04 3.15 3.25 2b4aA1 PHE 4 HB3 -0.01 0.04 0.21 -0.04 3.06 3.26 2b4aA1 PHE 4 HD2 0.00 0.04 -0.09 -0.04 7.28 7.19 2b4aA1 PHE 4 HE2 0.01 0.03 -0.21 -0.04 7.38 7.18 2b4aA1 PHE 4 HZ 0.02 0.01 -0.20 -0.04 7.32 7.11 2b4aA1 ARG 5 H 0.03 0.28 0.04 -0.55 8.46 8.25 2b4aA1 ARG 5 HA -0.14 0.24 0.81 -0.75 4.34 4.50 2b4aA1 ARG 5 HB2 -0.03 0.08 0.28 -0.04 1.90 2.19 2b4aA1 ARG 5 HB3 -0.06 -0.01 0.05 -0.04 1.80 1.75 2b4aA1 ARG 5 HG2 -0.03 -0.04 -0.01 -0.04 1.67 1.55 2b4aA1 ARG 5 HG3 -0.00 -0.11 -0.16 -0.04 1.67 1.36 2b4aA1 ARG 5 HD2 0.01 0.17 0.08 -0.04 3.22 3.44 2b4aA1 ARG 5 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.16 2b4aA1 VAL 6 H -0.23 0.62 0.32 -0.55 8.24 8.40 2b4aA1 VAL 6 HA -0.25 0.23 1.07 -0.75 4.13 4.43 2b4aA1 VAL 6 HB -0.26 -0.10 -0.03 -0.04 2.12 1.69 2b4aA1 VAL 6 HG13 -0.16 -0.01 -0.23 -0.04 0.97 0.53 2b4aA1 VAL 6 HG23 -0.85 0.04 -0.23 -0.04 0.95 -0.14 2b4aA1 THR 7 H -0.08 0.68 0.39 -0.55 8.28 8.72 2b4aA1 THR 7 HA -0.09 0.21 1.08 -0.75 4.39 4.83 2b4aA1 THR 7 HB 0.05 0.01 0.12 -0.04 4.32 4.46 2b4aA1 THR 7 HG23 0.16 -0.02 -0.20 -0.04 1.22 1.12 2b4aA1 LEU 8 H -0.08 0.86 0.38 -0.55 8.37 8.98 2b4aA1 LEU 8 HA -0.03 0.27 0.95 -0.75 4.35 4.78 2b4aA1 LEU 8 HB2 -0.04 0.02 -0.08 -0.04 1.64 1.51 2b4aA1 LEU 8 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 2b4aA1 LEU 8 HG 0.01 -0.09 -0.27 -0.04 1.64 1.25 2b4aA1 LEU 8 HD13 0.01 0.03 -0.11 -0.04 0.93 0.82 2b4aA1 LEU 8 HD23 0.02 -0.03 -0.05 -0.04 0.89 0.80 2b4aA1 VAL 9 H -0.02 0.84 0.35 -0.55 8.24 8.86 2b4aA1 VAL 9 HA 0.09 0.25 1.04 -0.75 4.13 4.76 2b4aA1 VAL 9 HB -0.12 -0.06 0.22 -0.04 2.12 2.12 2b4aA1 VAL 9 HG13 -0.03 -0.03 -0.17 -0.04 0.97 0.70 2b4aA1 VAL 9 HG23 0.06 0.03 -0.16 -0.04 0.95 0.83 2b4aA1 GLU 10 H 0.04 0.60 0.09 -0.55 8.60 8.78 2b4aA1 GLU 10 HA -0.00 -0.05 0.75 -0.75 4.29 4.23 2b4aA1 GLU 10 HB2 0.03 0.10 -0.23 -0.04 2.09 1.95 2b4aA1 GLU 10 HB3 0.04 0.06 -0.13 -0.04 1.99 1.91 2b4aA1 GLU 10 HG2 0.09 0.04 -0.22 -0.04 2.34 2.21 2b4aA1 GLU 10 HG3 0.02 0.03 -0.23 -0.04 2.34 2.12 2b4aA1 ASP 11 H -0.02 0.05 0.12 -0.55 8.40 8.00 2b4aA1 ASP 11 HA 0.01 0.39 0.92 -0.75 4.63 5.19 2b4aA1 ASP 11 HB2 -0.00 0.09 0.24 -0.04 2.71 2.99 2b4aA1 ASP 11 HB3 0.01 -0.06 0.03 -0.04 2.70 2.64 2b4aA1 GLU 12 H -0.09 0.01 0.01 -0.55 8.60 7.98 2b4aA1 GLU 12 HA -0.07 0.27 0.87 -0.75 4.29 4.61 2b4aA1 GLU 12 HB2 -0.48 -0.04 0.17 -0.04 2.09 1.70 2b4aA1 GLU 12 HB3 -0.30 -0.09 0.07 -0.04 1.99 1.62 2b4aA1 GLU 12 HG2 -0.21 -0.03 0.01 -0.04 2.34 2.07 2b4aA1 GLU 12 HG3 -0.49 0.05 0.04 -0.04 2.34 1.90 2b4aA1 PRO 13 HA 0.03 0.11 0.22 -0.51 4.44 4.30 2b4aA1 PRO 13 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 2b4aA1 PRO 13 HB3 0.02 0.08 0.08 -0.04 2.02 2.17 2b4aA1 PRO 13 HG2 0.01 0.06 0.10 -0.04 2.03 2.17 2b4aA1 PRO 13 HG3 0.01 0.13 0.09 -0.04 2.03 2.22 2b4aA1 PRO 13 HD2 0.01 0.04 0.21 -0.04 3.68 3.89 2b4aA1 PRO 13 HD3 -0.01 0.32 0.35 -0.04 3.65 4.26 2b4aA1 SER 14 H 0.06 0.14 -0.19 -0.55 8.46 7.92 2b4aA1 SER 14 HA 0.06 0.14 0.51 -0.75 4.49 4.45 2b4aA1 SER 14 HB2 0.05 0.07 0.06 -0.04 3.95 4.09 2b4aA1 SER 14 HB3 0.06 0.04 0.07 -0.04 3.93 4.05 2b4aA1 HIS 15 H 0.27 0.13 -0.23 -0.55 8.41 8.04 2b4aA1 HIS 15 HA 0.04 0.13 0.60 -0.75 4.63 4.64 2b4aA1 HIS 15 HB2 0.03 0.04 0.04 -0.04 3.26 3.34 2b4aA1 HIS 15 HB3 0.06 0.03 -0.01 -0.04 3.20 3.23 2b4aA1 HIS 15 HD2 -0.00 -0.13 -0.09 -0.04 6.97 6.69 2b4aA1 HIS 15 HE1 -0.03 0.04 -0.02 -0.04 7.75 7.70 2b4aA1 ALA 16 H 0.12 0.48 -0.13 -0.55 8.40 8.31 2b4aA1 ALA 16 HA 0.08 0.03 0.38 -0.75 4.34 4.08 2b4aA1 ALA 16 HB3 0.04 0.04 -0.03 -0.04 1.41 1.43 2b4aA1 THR 17 H 0.07 0.60 -0.08 -0.55 8.28 8.33 2b4aA1 THR 17 HA 0.05 0.06 0.35 -0.75 4.39 4.10 2b4aA1 THR 17 HB 0.03 0.00 -0.02 -0.04 4.32 4.30 2b4aA1 THR 17 HG23 0.03 0.05 0.04 -0.04 1.22 1.30 2b4aA1 LEU 18 H 0.09 0.26 -0.39 -0.55 8.37 7.79 2b4aA1 LEU 18 HA 0.11 0.06 0.49 -0.75 4.35 4.26 2b4aA1 LEU 18 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 2b4aA1 LEU 18 HB3 0.09 0.03 0.14 -0.04 1.64 1.86 2b4aA1 LEU 18 HG 0.27 -0.03 -0.01 -0.04 1.64 1.83 2b4aA1 LEU 18 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2b4aA1 LEU 18 HD23 0.16 -0.01 -0.22 -0.04 0.89 0.78 2b4aA1 ILE 19 H 0.15 0.62 -0.12 -0.55 8.25 8.34 2b4aA1 ILE 19 HA 0.22 0.01 0.47 -0.75 4.18 4.12 2b4aA1 ILE 19 HB 0.10 0.08 0.12 -0.04 1.89 2.15 2b4aA1 ILE 19 HG12 0.15 -0.03 -0.03 -0.04 1.49 1.55 2b4aA1 ILE 19 HG13 0.22 -0.02 0.04 -0.04 1.21 1.40 2b4aA1 ILE 19 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.76 2b4aA1 ILE 19 HD13 0.17 -0.01 -0.13 -0.04 0.88 0.87 2b4aA1 GLN 20 H 0.09 0.64 -0.17 -0.55 8.47 8.48 2b4aA1 GLN 20 HA 0.02 -0.00 0.34 -0.75 4.36 3.96 2b4aA1 GLN 20 HB2 0.03 0.02 0.06 -0.04 2.15 2.22 2b4aA1 GLN 20 HB3 0.05 0.10 0.08 -0.04 2.02 2.21 2b4aA1 GLN 20 HG2 0.01 0.02 -0.20 -0.04 2.40 2.19 2b4aA1 GLN 20 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2b4aA1 GLN 20 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2b4aA1 GLN 20 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.63 2b4aA1 TYR 21 H 0.16 0.42 -0.38 -0.55 8.29 7.94 2b4aA1 TYR 21 HA -0.06 0.04 0.50 -0.75 4.56 4.28 2b4aA1 TYR 21 HB2 -0.08 0.01 0.12 -0.04 3.06 3.06 2b4aA1 TYR 21 HB3 -0.15 0.12 0.16 -0.04 2.98 3.06 2b4aA1 TYR 21 HD2 -0.63 0.01 -0.09 -0.04 7.15 6.40 2b4aA1 TYR 21 HE2 -0.18 -0.01 -0.03 -0.04 6.85 6.59 2b4aA1 HIS 22 H 0.16 0.37 -0.20 -0.55 8.41 8.19 2b4aA1 HIS 22 HA -0.15 0.07 0.55 -0.75 4.63 4.34 2b4aA1 HIS 22 HB2 0.07 0.09 0.12 -0.04 3.26 3.50 2b4aA1 HIS 22 HB3 0.03 -0.02 -0.05 -0.04 3.20 3.11 2b4aA1 HIS 22 HD2 0.19 0.30 0.02 -0.04 6.97 7.43 2b4aA1 HIS 22 HE1 0.18 -0.02 -0.03 -0.04 7.75 7.83 2b4aA1 LEU 23 H 0.07 0.60 0.01 -0.55 8.37 8.50 2b4aA1 LEU 23 HA 0.03 0.06 0.49 -0.75 4.35 4.18 2b4aA1 LEU 23 HB2 -0.02 0.07 0.07 -0.04 1.64 1.72 2b4aA1 LEU 23 HB3 -0.05 -0.01 -0.10 -0.04 1.64 1.44 2b4aA1 LEU 23 HG 0.02 0.02 -0.05 -0.04 1.64 1.59 2b4aA1 LEU 23 HD13 -0.04 -0.03 -0.21 -0.04 0.93 0.61 2b4aA1 LEU 23 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.72 2b4aA1 ASN 24 H -0.09 0.47 -0.34 -0.55 8.53 8.02 2b4aA1 ASN 24 HA -0.06 0.11 0.47 -0.75 4.76 4.53 2b4aA1 ASN 24 HB2 -0.15 0.09 0.17 -0.04 2.88 2.95 2b4aA1 ASN 24 HB3 -0.09 -0.04 0.10 -0.04 2.79 2.71 2b4aA1 ASN 24 HD21 -0.03 -0.09 0.01 -0.04 7.03 6.88 2b4aA1 ASN 24 HD22 -0.03 -0.02 0.01 -0.04 7.74 7.66 2b4aA1 GLN 25 H -0.25 0.27 -0.28 -0.55 8.47 7.66 2b4aA1 GLN 25 HA -0.14 0.08 0.57 -0.75 4.36 4.11 2b4aA1 GLN 25 HB2 -0.21 0.04 0.10 -0.04 2.15 2.04 2b4aA1 GLN 25 HB3 -0.13 -0.06 0.09 -0.04 2.02 1.89 2b4aA1 GLN 25 HG2 -0.76 0.13 0.07 -0.04 2.40 1.80 2b4aA1 GLN 25 HG3 -0.81 -0.08 0.02 -0.04 2.39 1.47 2b4aA1 GLN 25 HE21 -0.05 -0.04 -0.00 -0.04 6.97 6.84 2b4aA1 GLN 25 HE22 -0.37 0.00 -0.01 -0.04 7.69 7.28 2b4aA1 LEU 26 H -0.03 0.35 -0.28 -0.55 8.37 7.87 2b4aA1 LEU 26 HA -0.01 0.12 0.81 -0.75 4.35 4.52 2b4aA1 LEU 26 HB2 0.06 0.01 0.09 -0.04 1.64 1.76 2b4aA1 LEU 26 HB3 0.04 0.00 0.11 -0.04 1.64 1.75 2b4aA1 LEU 26 HG 0.02 0.02 -0.11 -0.04 1.64 1.53 2b4aA1 LEU 26 HD13 0.01 -0.05 -0.04 -0.04 0.93 0.81 2b4aA1 LEU 26 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 2b4aA1 GLY 27 H -0.01 0.19 -0.49 -0.55 8.43 7.58 2b4aA1 GLY 27 HA2 0.01 0.03 0.25 -0.51 4.01 3.80 2b4aA1 GLY 27 HA3 0.04 0.06 0.45 -0.51 4.01 4.04 2b4aA1 ALA 28 H 0.04 0.46 0.01 -0.55 8.40 8.36 2b4aA1 ALA 28 HA 0.07 0.21 0.71 -0.75 4.34 4.58 2b4aA1 ALA 28 HB3 -0.15 -0.04 -0.09 -0.04 1.41 1.08 2b4aA1 GLU 29 H -0.06 0.49 0.24 -0.55 8.60 8.72 2b4aA1 GLU 29 HA -0.05 0.09 0.75 -0.75 4.29 4.33 2b4aA1 GLU 29 HB2 -0.02 0.02 0.09 -0.04 2.09 2.14 2b4aA1 GLU 29 HB3 -0.05 -0.04 0.15 -0.04 1.99 2.01 2b4aA1 VAL 30 H -0.07 0.18 0.02 -0.55 8.24 7.82 2b4aA1 VAL 30 HA -0.13 0.35 0.69 -0.75 4.13 4.29 2b4aA1 VAL 30 HB -0.06 -0.04 0.01 -0.04 2.12 1.98 2b4aA1 VAL 30 HG13 -0.08 -0.03 -0.24 -0.04 0.97 0.59 2b4aA1 VAL 30 HG23 -0.08 0.04 -0.19 -0.04 0.95 0.68 2b4aA1 THR 31 H -0.12 0.67 0.44 -0.55 8.28 8.72 2b4aA1 THR 31 HA -0.15 0.13 0.87 -0.75 4.39 4.48 2b4aA1 THR 31 HB -0.18 -0.06 0.13 -0.04 4.32 4.17 2b4aA1 THR 31 HG23 -0.36 0.00 -0.13 -0.04 1.22 0.70 2b4aA1 VAL 32 H -0.18 0.24 0.11 -0.55 8.24 7.86 2b4aA1 VAL 32 HA -0.12 0.26 0.91 -0.75 4.13 4.42 2b4aA1 VAL 32 HB -0.06 -0.01 0.09 -0.04 2.12 2.10 2b4aA1 VAL 32 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 2b4aA1 VAL 32 HG23 -0.05 0.01 -0.19 -0.04 0.95 0.68 2b4aA1 HIS 33 H -0.03 0.77 0.36 -0.55 8.41 8.97 2b4aA1 HIS 33 HA 0.06 0.19 0.81 -0.75 4.63 4.94 2b4aA1 HIS 33 HB2 0.13 -0.02 0.15 -0.04 3.26 3.47 2b4aA1 HIS 33 HB3 0.16 -0.12 -0.01 -0.04 3.20 3.19 2b4aA1 HIS 33 HD2 0.26 -0.01 -0.18 -0.04 6.97 6.99 2b4aA1 HIS 33 HE1 -0.32 0.02 -0.12 -0.04 7.75 7.29 2b4aA1 PRO 34 HA 0.06 0.27 0.51 -0.51 4.44 4.76 2b4aA1 PRO 34 HB2 0.05 0.00 0.08 -0.04 2.28 2.37 2b4aA1 PRO 34 HB3 0.05 0.06 0.07 -0.04 2.02 2.16 2b4aA1 PRO 34 HG2 0.09 -0.06 -0.03 -0.04 2.03 1.99 2b4aA1 PRO 34 HG3 0.07 0.09 0.04 -0.04 2.03 2.19 2b4aA1 PRO 34 HD2 0.19 0.03 0.20 -0.04 3.68 4.07 2b4aA1 PRO 34 HD3 0.10 0.30 0.09 -0.04 3.65 4.10 2b4aA1 SER 35 H 0.14 0.21 -0.25 -0.55 8.46 8.01 2b4aA1 SER 35 HA 0.05 0.13 0.44 -0.75 4.49 4.35 2b4aA1 SER 35 HB2 0.05 -0.11 0.15 -0.04 3.95 3.99 2b4aA1 SER 35 HB3 0.05 0.26 -0.11 -0.04 3.93 4.09 2b4aA1 GLY 36 H 0.05 0.14 0.07 -0.55 8.43 8.13 2b4aA1 GLY 36 HA2 0.11 0.16 0.47 -0.51 4.01 4.24 2b4aA1 GLY 36 HA3 0.07 0.09 0.17 -0.51 4.01 3.83 2b4aA1 SER 37 H 0.06 0.05 -0.15 -0.55 8.46 7.88 2b4aA1 SER 37 HA 0.08 0.16 0.47 -0.75 4.49 4.44 2b4aA1 SER 37 HB2 0.04 0.03 -0.10 -0.04 3.95 3.87 2b4aA1 SER 37 HB3 0.01 0.10 0.03 -0.04 3.93 4.03 2b4aA1 ALA 38 H 0.09 -0.05 -0.31 -0.55 8.40 7.59 2b4aA1 ALA 38 HA 0.08 0.12 0.47 -0.75 4.34 4.26 2b4aA1 ALA 38 HB3 0.19 0.03 0.07 -0.04 1.41 1.66 2b4aA1 PHE 39 H 0.18 0.31 -0.27 -0.55 8.34 8.01 2b4aA1 PHE 39 HA -0.68 0.08 0.29 -0.75 4.62 3.56 2b4aA1 PHE 39 HB2 -0.01 -0.03 0.03 -0.04 3.15 3.11 2b4aA1 PHE 39 HB3 0.01 0.01 0.15 -0.04 3.06 3.19 2b4aA1 PHE 39 HD2 0.07 0.00 -0.11 -0.04 7.28 7.20 2b4aA1 PHE 39 HE2 0.04 0.03 -0.08 -0.04 7.38 7.33 2b4aA1 PHE 39 HZ 0.01 0.07 -0.10 -0.04 7.32 7.26 2b4aA1 PHE 40 H 0.26 0.52 -0.14 -0.55 8.34 8.42 2b4aA1 PHE 40 HA -0.31 0.04 0.38 -0.75 4.62 3.98 2b4aA1 PHE 40 HB2 0.05 0.01 0.13 -0.04 3.15 3.29 2b4aA1 PHE 40 HB3 -0.04 0.04 0.18 -0.04 3.06 3.19 2b4aA1 PHE 40 HD2 -0.03 0.00 -0.07 -0.04 7.28 7.14 2b4aA1 PHE 40 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.29 2b4aA1 PHE 40 HZ -0.03 0.01 -0.02 -0.04 7.32 7.24 2b4aA1 GLN 41 H -0.02 0.50 -0.19 -0.55 8.47 8.22 2b4aA1 GLN 41 HA -0.22 0.02 0.17 -0.75 4.36 3.57 2b4aA1 GLN 41 HB2 -0.24 -0.03 0.13 -0.04 2.15 1.98 2b4aA1 GLN 41 HB3 -0.03 -0.05 0.09 -0.04 2.02 1.99 2b4aA1 GLN 41 HG2 -0.16 0.14 0.17 -0.04 2.40 2.52 2b4aA1 GLN 41 HG3 -0.64 0.01 -0.03 -0.04 2.39 1.69 2b4aA1 GLN 41 HE21 0.03 -0.04 -0.03 -0.04 6.97 6.89 2b4aA1 GLN 41 HE22 0.06 0.02 -0.00 -0.04 7.69 7.72 2b4aA1 HIS 42 H -0.36 0.33 -0.68 -0.55 8.41 7.16 2b4aA1 HIS 42 HA -0.16 0.12 0.88 -0.75 4.63 4.71 2b4aA1 HIS 42 HB2 -0.31 0.06 0.02 -0.04 3.26 2.99 2b4aA1 HIS 42 HB3 -0.04 -0.08 0.13 -0.04 3.20 3.16 2b4aA1 HIS 42 HD2 -0.02 -0.00 -0.03 -0.04 6.97 6.88 2b4aA1 HIS 42 HE1 0.06 -0.08 -0.02 -0.04 7.75 7.66 2b4aA1 ARG 43 H -0.50 0.70 -0.00 -0.55 8.46 8.11 2b4aA1 ARG 43 HA -0.61 0.02 0.35 -0.75 4.34 3.35 2b4aA1 ARG 43 HB2 -0.34 -0.06 -0.03 -0.04 1.90 1.42 2b4aA1 ARG 43 HB3 -0.32 0.00 -0.03 -0.04 1.80 1.41 2b4aA1 ARG 43 HG2 -0.71 -0.10 0.19 -0.04 1.67 1.02 2b4aA1 ARG 43 HG3 -0.81 0.24 0.17 -0.04 1.67 1.22 2b4aA1 ARG 43 HD2 -0.33 0.03 0.00 -0.04 3.22 2.88 2b4aA1 ARG 43 HD3 -0.95 -0.09 0.03 -0.04 3.22 2.16 2b4aA1 SER 44 H -0.18 0.11 -0.51 -0.55 8.46 7.34 2b4aA1 SER 44 HA -0.10 0.06 0.20 -0.75 4.49 3.90 2b4aA1 SER 44 HB2 -0.05 0.01 0.00 -0.04 3.95 3.87 2b4aA1 SER 44 HB3 -0.09 0.00 0.07 -0.04 3.93 3.87 2b4aA1 GLN 45 H -0.05 0.57 -0.24 -0.55 8.47 8.20 2b4aA1 GLN 45 HA -0.01 0.07 0.47 -0.75 4.36 4.13 2b4aA1 GLN 45 HB2 0.03 0.13 0.07 -0.04 2.15 2.34 2b4aA1 GLN 45 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2b4aA1 GLN 45 HG2 0.01 0.00 -0.01 -0.04 2.40 2.35 2b4aA1 GLN 45 HG3 0.01 -0.09 -0.04 -0.04 2.39 2.23 2b4aA1 GLN 45 HE21 0.17 -0.01 0.01 -0.04 6.97 7.09 2b4aA1 GLN 45 HE22 0.08 -0.02 0.01 -0.04 7.69 7.72 2b4aA1 LEU 46 H -0.04 0.50 -0.35 -0.55 8.37 7.93 2b4aA1 LEU 46 HA 0.03 0.03 0.59 -0.75 4.35 4.24 2b4aA1 LEU 46 HB2 -0.02 0.19 0.14 -0.04 1.64 1.91 2b4aA1 LEU 46 HB3 0.03 0.10 0.10 -0.04 1.64 1.83 2b4aA1 LEU 46 HG 0.14 -0.03 0.02 -0.04 1.64 1.73 2b4aA1 LEU 46 HD13 0.12 -0.01 -0.14 -0.04 0.93 0.86 2b4aA1 LEU 46 HD23 0.05 0.03 0.02 -0.04 0.89 0.95 2b4aA1 SER 47 H -0.01 0.23 -0.13 -0.55 8.46 8.01 2b4aA1 SER 47 HA 0.01 0.27 0.65 -0.75 4.49 4.66 2b4aA1 SER 47 HB2 -0.01 0.03 0.10 -0.04 3.95 4.03 2b4aA1 SER 47 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 2b4aA1 THR 48 H 0.00 0.14 -0.47 -0.55 8.28 7.41 2b4aA1 THR 48 HA 0.01 0.20 0.77 -0.75 4.39 4.62 2b4aA1 THR 48 HB -0.00 -0.03 0.08 -0.04 4.32 4.32 2b4aA1 THR 48 HG23 -0.00 -0.03 -0.11 -0.04 1.22 1.04 2b4aA1 CYS 49 H 0.01 0.11 -0.29 -0.55 8.50 7.78 2b4aA1 CYS 49 HA -0.02 0.01 0.56 -0.75 4.58 4.38 2b4aA1 CYS 49 HB2 0.02 -0.01 0.02 -0.04 2.97 2.95 2b4aA1 CYS 49 HB3 0.02 0.13 0.12 -0.04 2.97 3.20 2b4aA1 ASP 50 H -0.03 0.59 0.34 -0.55 8.40 8.75 2b4aA1 ASP 50 HA 0.07 0.14 0.82 -0.75 4.63 4.90 2b4aA1 ASP 50 HB2 0.11 0.06 0.18 -0.04 2.71 3.01 2b4aA1 ASP 50 HB3 0.25 0.07 0.10 -0.04 2.70 3.08 2b4aA1 LEU 51 H -0.07 0.30 0.27 -0.55 8.37 8.32 2b4aA1 LEU 51 HA -0.03 0.31 0.84 -0.75 4.35 4.71 2b4aA1 LEU 51 HB2 0.10 0.17 -0.15 -0.04 1.64 1.72 2b4aA1 LEU 51 HB3 -0.10 -0.07 -0.02 -0.04 1.64 1.41 2b4aA1 LEU 51 HG -0.13 -0.13 -0.52 -0.04 1.64 0.82 2b4aA1 LEU 51 HD13 -0.42 0.03 -0.26 -0.04 0.93 0.24 2b4aA1 LEU 51 HD23 -0.00 -0.01 -0.17 -0.04 0.89 0.67 2b4aA1 LEU 52 H -0.07 0.80 0.27 -0.55 8.37 8.83 2b4aA1 LEU 52 HA -0.04 0.22 1.04 -0.75 4.35 4.82 2b4aA1 LEU 52 HB2 0.03 0.03 -0.00 -0.04 1.64 1.65 2b4aA1 LEU 52 HB3 -0.03 0.05 0.19 -0.04 1.64 1.80 2b4aA1 LEU 52 HG -0.07 -0.10 -0.25 -0.04 1.64 1.18 2b4aA1 LEU 52 HD13 0.08 0.04 -0.10 -0.04 0.93 0.91 2b4aA1 LEU 52 HD23 0.03 -0.00 -0.08 -0.04 0.89 0.80 2b4aA1 ILE 53 H -0.06 0.75 0.36 -0.55 8.25 8.74 2b4aA1 ILE 53 HA -0.10 0.32 1.01 -0.75 4.18 4.66 2b4aA1 ILE 53 HB -0.05 -0.10 0.14 -0.04 1.89 1.85 2b4aA1 ILE 53 HG12 -0.11 0.04 -0.15 -0.04 1.49 1.24 2b4aA1 ILE 53 HG13 -0.10 0.06 -0.22 -0.04 1.21 0.91 2b4aA1 ILE 53 HG23 -0.04 -0.03 -0.17 -0.04 0.93 0.65 2b4aA1 ILE 53 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 2b4aA1 VAL 54 H -0.08 0.66 0.39 -0.55 8.24 8.65 2b4aA1 VAL 54 HA -0.08 0.20 1.05 -0.75 4.13 4.55 2b4aA1 VAL 54 HB -0.16 0.01 -0.01 -0.04 2.12 1.92 2b4aA1 VAL 54 HG13 -0.21 -0.00 -0.25 -0.04 0.97 0.47 2b4aA1 VAL 54 HG23 -0.12 0.01 -0.08 -0.04 0.95 0.71 2b4aA1 SER 55 H -0.04 0.48 0.36 -0.55 8.46 8.71 2b4aA1 SER 55 HA 0.00 0.20 1.04 -0.75 4.49 4.97 2b4aA1 SER 55 HB2 0.00 0.04 0.20 -0.04 3.95 4.15 2b4aA1 SER 55 HB3 -0.03 -0.05 0.18 -0.04 3.93 3.99 2b4aA1 ASP 56 H 0.00 0.61 0.33 -0.55 8.40 8.80 2b4aA1 ASP 56 HA -0.07 0.04 0.41 -0.75 4.63 4.26 2b4aA1 ASP 56 HB2 0.02 0.43 0.31 -0.04 2.71 3.43 2b4aA1 ASP 56 HB3 0.00 -0.04 -0.07 -0.04 2.70 2.55 2b4aA1 GLN 57 H -0.02 -0.02 -0.54 -0.55 8.47 7.34 2b4aA1 GLN 57 HA -0.02 0.26 0.79 -0.75 4.36 4.64 2b4aA1 GLN 57 HB2 -0.01 0.03 0.14 -0.04 2.15 2.27 2b4aA1 GLN 57 HB3 -0.00 0.09 -0.11 -0.04 2.02 1.96 2b4aA1 GLN 57 HG2 -0.00 -0.10 -0.05 -0.04 2.40 2.21 2b4aA1 GLN 57 HG3 -0.01 -0.02 0.02 -0.04 2.39 2.33 2b4aA1 GLN 57 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 2b4aA1 GLN 57 HE22 -0.00 0.01 0.01 -0.04 7.69 7.67 2b4aA1 LEU 58 H -0.03 0.27 -0.04 -0.55 8.37 8.02 2b4aA1 LEU 58 HA -0.02 -0.02 0.53 -0.75 4.35 4.08 2b4aA1 LEU 58 HB2 -0.02 0.28 0.16 -0.04 1.64 2.02 2b4aA1 LEU 58 HB3 -0.01 -0.21 0.08 -0.04 1.64 1.46 2b4aA1 LEU 58 HG -0.05 0.13 0.09 -0.04 1.64 1.77 2b4aA1 LEU 58 HD13 -0.08 0.01 -0.05 -0.04 0.93 0.78 2b4aA1 LEU 58 HD23 -0.02 -0.00 -0.11 -0.04 0.89 0.72 2b4aA1 VAL 59 H -0.01 0.11 0.22 -0.55 8.24 8.01 2b4aA1 VAL 59 HA -0.00 0.19 0.35 -0.75 4.13 3.91 2b4aA1 VAL 59 HB -0.00 0.06 0.09 -0.04 2.12 2.23 2b4aA1 VAL 59 HG13 -0.01 0.01 0.09 -0.04 0.97 1.02 2b4aA1 VAL 59 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.92 2b4aA1 ASP 60 H 0.00 -0.12 -0.28 -0.55 8.40 7.45 2b4aA1 ASP 60 HA -0.00 0.29 0.79 -0.75 4.63 4.95 2b4aA1 ASP 60 HB2 -0.00 0.08 0.12 -0.04 2.71 2.87 2b4aA1 ASP 60 HB3 0.00 0.05 -0.05 -0.04 2.70 2.67 2b4aA1 LEU 61 H 0.00 0.20 -0.20 -0.55 8.37 7.82 2b4aA1 LEU 61 HA 0.01 0.12 0.31 -0.75 4.35 4.04 2b4aA1 LEU 61 HB2 0.03 -0.04 -0.23 -0.04 1.64 1.37 2b4aA1 LEU 61 HB3 0.00 -0.06 -0.02 -0.04 1.64 1.52 2b4aA1 LEU 61 HG 0.04 0.05 -0.11 -0.04 1.64 1.58 2b4aA1 LEU 61 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 2b4aA1 LEU 61 HD23 0.15 0.02 -0.08 -0.04 0.89 0.94 2b4aA1 SER 62 H 0.04 0.14 0.08 -0.55 8.46 8.18 2b4aA1 SER 62 HA 0.02 0.23 0.60 -0.75 4.49 4.59 2b4aA1 SER 62 HB2 0.23 0.03 0.14 -0.04 3.95 4.30 2b4aA1 SER 62 HB3 0.11 0.13 0.10 -0.04 3.93 4.22 2b4aA1 ILE 63 H -0.13 0.29 0.20 -0.55 8.25 8.06 2b4aA1 ILE 63 HA -0.14 0.10 0.39 -0.75 4.18 3.78 2b4aA1 ILE 63 HB -0.19 0.07 0.21 -0.04 1.89 1.93 2b4aA1 ILE 63 HG12 -0.16 0.02 -0.02 -0.04 1.49 1.29 2b4aA1 ILE 63 HG13 -0.22 0.01 -0.06 -0.04 1.21 0.91 2b4aA1 ILE 63 HG23 -0.76 0.01 0.03 -0.04 0.93 0.17 2b4aA1 ILE 63 HD13 -0.13 0.02 -0.09 -0.04 0.88 0.64 2b4aA1 PHE 64 H -0.17 0.05 -0.25 -0.55 8.34 7.42 2b4aA1 PHE 64 HA 0.02 0.15 0.35 -0.75 4.62 4.39 2b4aA1 PHE 64 HB2 0.01 -0.07 0.05 -0.04 3.15 3.10 2b4aA1 PHE 64 HB3 0.02 0.10 -0.02 -0.04 3.06 3.12 2b4aA1 PHE 64 HD2 0.02 -0.00 0.02 -0.04 7.28 7.27 2b4aA1 PHE 64 HE2 0.02 0.03 0.01 -0.04 7.38 7.41 2b4aA1 PHE 64 HZ 0.02 0.05 0.01 -0.04 7.32 7.36 2b4aA1 SER 65 H 0.17 0.02 -0.16 -0.55 8.46 7.95 2b4aA1 SER 65 HA 0.11 0.11 0.43 -0.75 4.49 4.38 2b4aA1 SER 65 HB2 0.08 0.01 0.10 -0.04 3.95 4.09 2b4aA1 SER 65 HB3 0.08 0.06 -0.04 -0.04 3.93 4.00 2b4aA1 LEU 66 H 0.03 0.61 -0.17 -0.55 8.37 8.30 2b4aA1 LEU 66 HA 0.14 0.03 0.43 -0.75 4.35 4.20 2b4aA1 LEU 66 HB2 -0.07 0.01 -0.03 -0.04 1.64 1.51 2b4aA1 LEU 66 HB3 -0.10 0.09 0.10 -0.04 1.64 1.69 2b4aA1 LEU 66 HG -0.63 -0.01 -0.03 -0.04 1.64 0.93 2b4aA1 LEU 66 HD13 -0.32 -0.02 -0.07 -0.04 0.93 0.48 2b4aA1 LEU 66 HD23 -0.28 0.01 -0.24 -0.04 0.89 0.34 2b4aA1 LEU 67 H -0.00 0.64 -0.14 -0.55 8.37 8.32 2b4aA1 LEU 67 HA 0.01 0.04 0.31 -0.75 4.35 3.96 2b4aA1 LEU 67 HB2 0.03 0.07 0.11 -0.04 1.64 1.81 2b4aA1 LEU 67 HB3 0.02 -0.01 0.01 -0.04 1.64 1.61 2b4aA1 LEU 67 HG -0.09 0.12 0.04 -0.04 1.64 1.67 2b4aA1 LEU 67 HD13 -0.04 -0.02 -0.08 -0.04 0.93 0.75 2b4aA1 LEU 67 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 2b4aA1 ASP 68 H 0.09 0.31 -0.44 -0.55 8.40 7.81 2b4aA1 ASP 68 HA 0.06 0.08 0.56 -0.75 4.63 4.58 2b4aA1 ASP 68 HB2 0.09 0.03 0.15 -0.04 2.71 2.94 2b4aA1 ASP 68 HB3 0.07 -0.02 -0.05 -0.04 2.70 2.66 2b4aA1 ILE 69 H 0.13 0.44 -0.15 -0.55 8.25 8.12 2b4aA1 ILE 69 HA 0.09 0.05 0.60 -0.75 4.18 4.17 2b4aA1 ILE 69 HB 0.31 0.13 0.18 -0.04 1.89 2.46 2b4aA1 ILE 69 HG12 0.23 -0.03 0.03 -0.04 1.49 1.68 2b4aA1 ILE 69 HG13 0.19 0.15 0.05 -0.04 1.21 1.56 2b4aA1 ILE 69 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 2b4aA1 ILE 69 HD13 0.43 -0.05 -0.06 -0.04 0.88 1.16 2b4aA1 VAL 70 H 0.14 0.46 -0.10 -0.55 8.24 8.19 2b4aA1 VAL 70 HA 0.11 0.05 0.46 -0.75 4.13 3.99 2b4aA1 VAL 70 HB 0.07 0.07 0.10 -0.04 2.12 2.32 2b4aA1 VAL 70 HG13 0.05 0.02 -0.13 -0.04 0.97 0.86 2b4aA1 VAL 70 HG23 0.19 0.02 -0.02 -0.04 0.95 1.09 2b4aA1 LYS 71 H 0.05 0.28 -0.35 -0.55 8.42 7.85 2b4aA1 LYS 71 HA 0.02 0.07 0.34 -0.75 4.32 4.00 2b4aA1 LYS 71 HB2 0.04 0.05 0.13 -0.04 1.87 2.04 2b4aA1 LYS 71 HB3 0.03 -0.02 -0.09 -0.04 1.79 1.66 2b4aA1 LYS 71 HG2 0.01 -0.01 0.05 -0.04 1.46 1.47 2b4aA1 LYS 71 HG3 0.03 0.05 0.05 -0.04 1.46 1.54 2b4aA1 LYS 71 HD2 0.02 0.01 -0.00 -0.04 1.69 1.68 2b4aA1 LYS 71 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2b4aA1 LYS 71 HE2 0.01 -0.03 0.00 -0.04 2.99 2.93 2b4aA1 LYS 71 HE3 0.00 -0.11 0.02 -0.04 2.99 2.87 2b4aA1 GLU 72 H 0.03 0.23 -0.59 -0.55 8.60 7.73 2b4aA1 GLU 72 HA 0.01 0.03 0.57 -0.75 4.29 4.14 2b4aA1 GLU 72 HB2 0.00 0.18 0.05 -0.04 2.09 2.27 2b4aA1 GLU 72 HB3 -0.01 -0.10 0.01 -0.04 1.99 1.86 2b4aA1 GLU 72 HG2 0.02 -0.07 0.04 -0.04 2.34 2.28 2b4aA1 GLU 72 HG3 0.04 0.19 0.09 -0.04 2.34 2.62 2b4aA1 GLN 73 H 0.01 0.36 -0.31 -0.55 8.47 7.98 2b4aA1 GLN 73 HA -0.02 -0.03 0.46 -0.75 4.36 4.02 2b4aA1 GLN 73 HB2 0.01 0.19 -0.03 -0.04 2.15 2.27 2b4aA1 GLN 73 HB3 -0.01 -0.13 0.05 -0.04 2.02 1.89 2b4aA1 GLN 73 HG2 -0.00 0.11 0.11 -0.04 2.40 2.58 2b4aA1 GLN 73 HG3 -0.03 -0.02 0.03 -0.04 2.39 2.34 2b4aA1 GLN 73 HE21 -0.11 -0.11 -0.12 -0.04 6.97 6.59 2b4aA1 GLN 73 HE22 -0.05 0.38 0.00 -0.04 7.69 7.98 2b4aA1 THR 74 H -0.01 0.03 0.14 -0.55 8.28 7.89 2b4aA1 THR 74 HA 0.00 0.19 0.60 -0.75 4.39 4.43 2b4aA1 THR 74 HB 0.00 -0.01 0.08 -0.04 4.32 4.34 2b4aA1 THR 74 HG23 -0.00 0.00 0.02 -0.04 1.22 1.19 2b4aA1 LYS 75 H 0.00 0.05 -0.01 -0.55 8.42 7.92 2b4aA1 LYS 75 HA 0.01 0.14 0.71 -0.75 4.32 4.44 2b4aA1 LYS 75 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 2b4aA1 LYS 75 HB3 0.01 -0.03 0.21 -0.04 1.79 1.93 2b4aA1 LYS 75 HG2 0.02 0.11 -0.16 -0.04 1.46 1.39 2b4aA1 LYS 75 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 2b4aA1 GLN 76 H 0.02 0.13 -0.01 -0.55 8.47 8.06 2b4aA1 GLN 76 HA 0.03 0.24 0.96 -0.75 4.36 4.83 2b4aA1 GLN 76 HB2 0.02 -0.09 0.01 -0.04 2.15 2.05 2b4aA1 GLN 76 HB3 0.02 0.03 -0.07 -0.04 2.02 1.96 2b4aA1 GLN 76 HG2 0.02 0.21 -0.17 -0.04 2.40 2.42 2b4aA1 GLN 76 HG3 0.02 -0.04 -0.37 -0.04 2.39 1.95 2b4aA1 GLN 76 HE21 0.01 -0.12 0.00 -0.04 6.97 6.82 2b4aA1 GLN 76 HE22 0.01 0.13 -0.07 -0.04 7.69 7.72 2b4aA1 PRO 77 HA 0.04 0.16 0.48 -0.51 4.44 4.61 2b4aA1 PRO 77 HB2 0.01 0.14 -0.21 -0.04 2.28 2.18 2b4aA1 PRO 77 HB3 0.02 0.11 -0.32 -0.04 2.02 1.79 2b4aA1 PRO 77 HG2 0.03 -0.07 -0.10 -0.04 2.03 1.85 2b4aA1 PRO 77 HG3 0.05 -0.07 -0.02 -0.04 2.03 1.94 2b4aA1 PRO 77 HD2 0.04 -0.02 0.15 -0.04 3.68 3.81 2b4aA1 PRO 77 HD3 0.04 0.34 0.20 -0.04 3.65 4.18 2b4aA1 SER 78 H 0.06 0.35 0.24 -0.55 8.46 8.56 2b4aA1 SER 78 HA 0.05 0.06 0.74 -0.75 4.49 4.59 2b4aA1 SER 78 HB2 0.10 0.10 0.24 -0.04 3.95 4.35 2b4aA1 SER 78 HB3 0.13 -0.03 0.04 -0.04 3.93 4.04 2b4aA1 VAL 79 H -0.04 0.75 0.35 -0.55 8.24 8.76 2b4aA1 VAL 79 HA -0.10 0.23 1.07 -0.75 4.13 4.58 2b4aA1 VAL 79 HB -0.10 -0.05 0.07 -0.04 2.12 1.99 2b4aA1 VAL 79 HG13 -0.12 -0.04 -0.15 -0.04 0.97 0.62 2b4aA1 VAL 79 HG23 -0.03 0.03 -0.19 -0.04 0.95 0.71 2b4aA1 LEU 80 H -0.15 0.82 0.39 -0.55 8.37 8.89 2b4aA1 LEU 80 HA -0.17 0.20 0.80 -0.75 4.35 4.43 2b4aA1 LEU 80 HB2 -0.28 0.09 -0.17 -0.04 1.64 1.24 2b4aA1 LEU 80 HB3 -0.16 -0.05 0.08 -0.04 1.64 1.47 2b4aA1 LEU 80 HG -0.09 -0.10 -0.33 -0.04 1.64 1.08 2b4aA1 LEU 80 HD13 -0.02 0.02 -0.32 -0.04 0.93 0.57 2b4aA1 LEU 80 HD23 -0.10 -0.00 -0.18 -0.04 0.89 0.57 2b4aA1 ILE 81 H -0.19 0.59 0.34 -0.55 8.25 8.43 2b4aA1 ILE 81 HA -0.08 0.23 0.95 -0.75 4.18 4.52 2b4aA1 ILE 81 HB -0.09 -0.01 0.14 -0.04 1.89 1.89 2b4aA1 ILE 81 HG12 -0.14 -0.00 -0.13 -0.04 1.49 1.17 2b4aA1 ILE 81 HG13 -0.29 0.10 -0.15 -0.04 1.21 0.83 2b4aA1 ILE 81 HG23 0.03 -0.03 -0.24 -0.04 0.93 0.66 2b4aA1 ILE 81 HD13 -0.19 -0.01 -0.07 -0.04 0.88 0.56 2b4aA1 LEU 82 H -0.00 0.62 0.38 -0.55 8.37 8.83 2b4aA1 LEU 82 HA 0.07 0.32 0.76 -0.75 4.35 4.75 2b4aA1 LEU 82 HB2 0.08 -0.18 0.18 -0.04 1.64 1.69 2b4aA1 LEU 82 HB3 0.17 0.02 0.04 -0.04 1.64 1.83 2b4aA1 LEU 82 HG 0.00 0.09 -0.10 -0.04 1.64 1.60 2b4aA1 LEU 82 HD13 0.09 -0.02 -0.16 -0.04 0.93 0.80 2b4aA1 LEU 82 HD23 -0.05 0.02 -0.16 -0.04 0.89 0.65 2b4aA1 THR 83 H 0.11 0.58 0.34 -0.55 8.28 8.76 2b4aA1 THR 83 HA 0.06 0.05 0.92 -0.75 4.39 4.67 2b4aA1 THR 83 HB 0.13 0.04 -0.24 -0.04 4.32 4.21 2b4aA1 THR 83 HG23 0.06 0.05 -0.31 -0.04 1.22 0.98 2b4aA1 THR 84 H 0.03 -0.00 0.14 -0.55 8.28 7.90 2b4aA1 THR 84 HA 0.05 0.39 1.00 -0.75 4.39 5.07 2b4aA1 THR 84 HB 0.02 -0.10 0.17 -0.04 4.32 4.38 2b4aA1 THR 84 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 2b4aA1 GLY 85 H 0.02 -0.06 0.12 -0.55 8.43 7.97 2b4aA1 GLY 85 HA2 0.01 0.07 0.23 -0.51 4.01 3.81 2b4aA1 GLY 85 HA3 0.01 0.01 0.36 -0.51 4.01 3.88 2b4aA1 ARG 86 H -0.02 0.08 -0.04 -0.55 8.46 7.93 2b4aA1 ARG 86 HA -0.07 0.05 0.11 -0.75 4.34 3.67 2b4aA1 LEU 89 HA -0.52 -0.14 0.21 -0.75 4.35 3.14 2b4aA1 ILE 90 H 0.11 0.02 0.04 -0.55 8.25 7.87 2b4aA1 ILE 90 HA 0.14 -0.00 0.35 -0.75 4.18 3.91 2b4aA1 ILE 90 HB 0.19 -0.01 0.06 -0.04 1.89 2.09 2b4aA1 ILE 90 HG12 -0.19 -0.04 -0.06 -0.04 1.49 1.16 2b4aA1 ILE 90 HG13 0.06 0.03 0.02 -0.04 1.21 1.28 2b4aA1 ILE 90 HG23 0.14 -0.00 -0.29 -0.04 0.93 0.73 2b4aA1 ILE 90 HD13 0.01 -0.01 -0.00 -0.04 0.88 0.84 2b4aA1 GLU 91 H 0.11 0.08 0.17 -0.55 8.60 8.41 2b4aA1 GLU 91 HA 0.07 0.12 0.54 -0.75 4.29 4.27 2b4aA1 SER 92 H 0.07 0.30 0.29 -0.55 8.46 8.57 2b4aA1 SER 92 HA 0.03 0.09 0.82 -0.75 4.49 4.68 2b4aA1 SER 92 HB2 0.04 -0.03 -0.04 -0.04 3.95 3.88 2b4aA1 SER 92 HB3 0.02 0.10 0.12 -0.04 3.93 4.12 2b4aA1 SER 93 H -0.04 0.04 0.14 -0.55 8.46 8.06 2b4aA1 SER 93 HA -0.10 0.21 0.79 -0.75 4.49 4.63 2b4aA1 SER 93 HB2 -0.04 0.01 0.11 -0.04 3.95 3.99 2b4aA1 SER 93 HB3 -0.01 0.00 -0.03 -0.04 3.93 3.85 2b4aA1 GLU 94 H -0.10 -0.03 0.12 -0.55 8.60 8.04 2b4aA1 GLU 94 HA -0.32 0.19 0.41 -0.75 4.29 3.81 2b4aA1 GLU 94 HB2 -0.05 -0.06 -0.01 -0.04 2.09 1.92 2b4aA1 GLU 94 HB3 -0.05 0.09 0.06 -0.04 1.99 2.04 2b4aA1 GLU 94 HG2 -0.06 -0.16 0.09 -0.04 2.34 2.18 2b4aA1 GLU 94 HG3 -0.02 0.05 0.04 -0.04 2.34 2.36 2b4aA1 HIS 95 H -0.04 0.21 -0.07 -0.55 8.41 7.97 2b4aA1 HIS 95 HA 0.03 0.23 0.54 -0.75 4.63 4.66 2b4aA1 HIS 95 HB2 0.02 0.04 0.13 -0.04 3.26 3.40 2b4aA1 HIS 95 HB3 0.02 0.03 0.12 -0.04 3.20 3.33 2b4aA1 HIS 95 HD2 0.02 0.02 -0.10 -0.04 6.97 6.87 2b4aA1 HIS 95 HE1 0.01 -0.01 0.02 -0.04 7.75 7.73 2b4aA1 ASN 96 H 0.02 0.14 -0.28 -0.55 8.53 7.87 2b4aA1 ASN 96 HA 0.07 0.28 0.83 -0.75 4.76 5.18 2b4aA1 ASN 96 HB2 0.04 0.04 0.19 -0.04 2.88 3.11 2b4aA1 ASN 96 HB3 0.05 -0.01 -0.17 -0.04 2.79 2.62 2b4aA1 ASN 96 HD21 0.01 -0.10 -0.12 -0.04 7.03 6.78 2b4aA1 ASN 96 HD22 0.02 0.67 0.01 -0.04 7.74 8.39 2b4aA1 LEU 97 H 0.00 0.09 -0.01 -0.55 8.37 7.90 2b4aA1 LEU 97 HA -0.15 0.21 0.91 -0.75 4.35 4.56 2b4aA1 LEU 97 HB2 -0.05 0.02 0.11 -0.04 1.64 1.68 2b4aA1 LEU 97 HB3 -0.38 -0.01 -0.01 -0.04 1.64 1.19 2b4aA1 LEU 97 HG -0.03 -0.06 -0.03 -0.04 1.64 1.49 2b4aA1 LEU 97 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 2b4aA1 LEU 97 HD23 -0.09 0.02 -0.15 -0.04 0.89 0.63 2b4aA1 SER 98 H -0.21 0.70 0.43 -0.55 8.46 8.83 2b4aA1 SER 98 HA -0.01 0.14 0.78 -0.75 4.49 4.65 2b4aA1 SER 98 HB2 0.05 0.01 0.06 -0.04 3.95 4.03 2b4aA1 SER 98 HB3 0.10 -0.04 0.09 -0.04 3.93 4.04 2b4aA1 TYR 99 H 0.16 0.25 0.18 -0.55 8.29 8.33 2b4aA1 TYR 99 HA -0.00 0.16 1.06 -0.75 4.56 5.02 2b4aA1 TYR 99 HB2 0.02 0.01 0.01 -0.04 3.06 3.05 2b4aA1 TYR 99 HB3 0.01 -0.02 -0.02 -0.04 2.98 2.91 2b4aA1 TYR 99 HD2 0.00 0.00 -0.10 -0.04 7.15 7.02 2b4aA1 TYR 99 HE2 -0.01 0.01 -0.10 -0.04 6.85 6.71 2b4aA1 LEU 100 H 0.10 0.64 0.24 -0.55 8.37 8.80 2b4aA1 LEU 100 HA 0.04 0.12 0.64 -0.75 4.35 4.40 2b4aA1 LEU 100 HB2 -0.08 0.10 -0.12 -0.04 1.64 1.50 2b4aA1 LEU 100 HB3 -0.10 -0.05 -0.01 -0.04 1.64 1.44 2b4aA1 LEU 100 HG -0.36 -0.04 -0.32 -0.04 1.64 0.88 2b4aA1 LEU 100 HD13 -0.13 0.00 -0.10 -0.04 0.93 0.66 2b4aA1 LEU 100 HD23 -0.67 -0.00 -0.12 -0.04 0.89 0.06 2b4aA1 GLN 101 H 0.09 0.17 0.04 -0.55 8.47 8.23 2b4aA1 GLN 101 HA 0.11 0.07 0.59 -0.75 4.36 4.38 2b4aA1 GLN 101 HB2 0.06 -0.07 -0.02 -0.04 2.15 2.08 2b4aA1 GLN 101 HB3 0.08 -0.04 0.09 -0.04 2.02 2.11 2b4aA1 GLN 101 HG2 0.05 -0.01 -0.18 -0.04 2.40 2.22 2b4aA1 GLN 101 HG3 0.06 0.22 -0.09 -0.04 2.39 2.54 2b4aA1 GLN 101 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 2b4aA1 GLN 101 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 2b4aA1 LYS 102 H 0.16 0.50 0.33 -0.55 8.42 8.86 2b4aA1 LYS 102 HA 0.12 -0.07 0.45 -0.75 4.32 4.06 2b4aA1 LYS 102 HB2 0.09 0.03 0.03 -0.04 1.87 1.98 2b4aA1 LYS 102 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 2b4aA1 LYS 102 HG2 0.18 -0.04 -0.03 -0.04 1.46 1.53 2b4aA1 LYS 102 HG3 0.38 0.04 -0.05 -0.04 1.46 1.79 2b4aA1 LYS 102 HD2 0.21 -0.05 -0.12 -0.04 1.69 1.69 2b4aA1 LYS 102 HD3 0.14 0.03 -0.19 -0.04 1.68 1.62 2b4aA1 LYS 102 HE2 0.21 0.03 -0.06 -0.04 2.99 3.13 2b4aA1 LYS 102 HE3 0.37 -0.01 -0.04 -0.04 2.99 3.27 2b4aA1 PRO 103 HA -0.21 -0.05 0.39 -0.51 4.44 4.06 2b4aA1 PHE 104 H -0.65 0.10 0.17 -0.55 8.34 7.41 2b4aA1 PHE 104 HA -0.00 0.26 0.94 -0.75 4.62 5.06 2b4aA1 PHE 104 HB2 -0.00 -0.05 0.02 -0.04 3.15 3.08 2b4aA1 PHE 104 HB3 0.01 0.31 -0.12 -0.04 3.06 3.22 2b4aA1 PHE 104 HD2 -0.01 0.10 -0.53 -0.04 7.28 6.79 2b4aA1 PHE 104 HE2 -0.02 -0.02 -0.11 -0.04 7.38 7.19 2b4aA1 PHE 104 HZ -0.01 -0.00 -0.07 -0.04 7.32 7.20 2b4aA1 ALA 105 H 0.17 0.16 0.15 -0.55 8.40 8.33 2b4aA1 ALA 105 HA 0.05 0.14 0.60 -0.75 4.34 4.38 2b4aA1 ALA 105 HB3 0.05 0.01 0.13 -0.04 1.41 1.57 2b4aA1 ILE 106 H 0.04 0.21 0.18 -0.55 8.25 8.13 2b4aA1 ILE 106 HA 0.07 0.10 0.38 -0.75 4.18 3.98 2b4aA1 ILE 106 HB -0.01 -0.02 0.10 -0.04 1.89 1.92 2b4aA1 ILE 106 HG12 0.00 -0.02 0.09 -0.04 1.49 1.53 2b4aA1 ILE 106 HG13 0.03 0.05 0.04 -0.04 1.21 1.29 2b4aA1 ILE 106 HG23 -0.28 0.02 -0.10 -0.04 0.93 0.53 2b4aA1 ILE 106 HD13 -0.13 0.01 -0.00 -0.04 0.88 0.72 2b4aA1 SER 107 H 0.02 0.07 -0.15 -0.55 8.46 7.85 2b4aA1 SER 107 HA -0.02 0.14 0.43 -0.75 4.49 4.29 2b4aA1 SER 107 HB2 0.01 0.09 0.03 -0.04 3.95 4.04 2b4aA1 SER 107 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 2b4aA1 GLU 108 H 0.03 0.12 -0.35 -0.55 8.60 7.85 2b4aA1 GLU 108 HA 0.00 0.10 0.44 -0.75 4.29 4.07 2b4aA1 GLU 108 HB2 0.03 0.14 0.08 -0.04 2.09 2.29 2b4aA1 GLU 108 HB3 -0.02 0.04 -0.06 -0.04 1.99 1.92 2b4aA1 GLU 108 HG2 0.04 0.08 0.04 -0.04 2.34 2.45 2b4aA1 GLU 108 HG3 0.04 -0.09 0.04 -0.04 2.34 2.28 2b4aA1 LEU 109 H -0.09 0.30 -0.17 -0.55 8.37 7.87 2b4aA1 LEU 109 HA -0.31 0.05 0.44 -0.75 4.35 3.77 2b4aA1 LEU 109 HB2 -0.61 -0.03 0.02 -0.04 1.64 0.98 2b4aA1 LEU 109 HB3 -0.13 0.10 0.14 -0.04 1.64 1.70 2b4aA1 LEU 109 HG -0.09 0.05 -0.30 -0.04 1.64 1.26 2b4aA1 LEU 109 HD13 -0.20 -0.01 -0.04 -0.04 0.93 0.63 2b4aA1 LEU 109 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.82 2b4aA1 ARG 110 H -0.09 0.42 -0.25 -0.55 8.46 7.99 2b4aA1 ARG 110 HA -0.05 0.05 0.22 -0.75 4.34 3.81 2b4aA1 ARG 110 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 2b4aA1 ARG 110 HB3 -0.04 0.04 -0.01 -0.04 1.80 1.74 2b4aA1 ARG 110 HG2 0.03 0.02 -0.08 -0.04 1.67 1.59 2b4aA1 ARG 110 HG3 -0.13 0.01 0.00 -0.04 1.67 1.50 2b4aA1 ARG 110 HD2 0.09 -0.06 -0.06 -0.04 3.22 3.14 2b4aA1 ARG 110 HD3 -0.00 -0.05 -0.11 -0.04 3.22 3.02 2b4aA1 ALA 111 H -0.09 0.43 -0.14 -0.55 8.40 8.05 2b4aA1 ALA 111 HA -0.44 0.07 0.58 -0.75 4.34 3.79 2b4aA1 ALA 111 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 2b4aA1 ALA 112 H -0.04 0.48 -0.20 -0.55 8.40 8.09 2b4aA1 ALA 112 HA 0.15 0.01 0.27 -0.75 4.34 4.02 2b4aA1 ALA 112 HB3 0.01 0.03 0.05 -0.04 1.41 1.45 2b4aA1 ILE 113 H -0.01 0.50 -0.15 -0.55 8.25 8.04 2b4aA1 ILE 113 HA 0.16 0.01 0.22 -0.75 4.18 3.81 2b4aA1 ILE 113 HB 0.03 0.03 0.04 -0.04 1.89 1.95 2b4aA1 ILE 113 HG12 0.02 -0.05 -0.09 -0.04 1.49 1.34 2b4aA1 ILE 113 HG13 -0.01 0.09 0.00 -0.04 1.21 1.24 2b4aA1 ILE 113 HG23 0.23 0.00 -0.22 -0.04 0.93 0.89 2b4aA1 ILE 113 HD13 0.02 -0.04 -0.20 -0.04 0.88 0.62 2b4aA1 ASP 114 H -0.11 0.44 -0.21 -0.55 8.40 7.97 2b4aA1 ASP 114 HA -0.13 0.04 0.42 -0.75 4.63 4.20 2b4aA1 ASP 114 HB2 -0.36 0.10 0.20 -0.04 2.71 2.62 2b4aA1 ASP 114 HB3 -0.27 -0.04 0.01 -0.04 2.70 2.36 2b4aA1 TYR 115 H -0.19 0.57 -0.18 -0.55 8.29 7.94 2b4aA1 TYR 115 HA -0.09 0.07 0.55 -0.75 4.56 4.33 2b4aA1 TYR 115 HB2 -0.11 0.05 0.05 -0.04 3.06 3.01 2b4aA1 TYR 115 HB3 -0.15 -0.06 0.11 -0.04 2.98 2.84 2b4aA1 TYR 115 HD2 -0.05 0.01 -0.14 -0.04 7.15 6.94 2b4aA1 TYR 115 HE2 -0.03 -0.06 -0.04 -0.04 6.85 6.68 2b4aA1 HIS 116 H 0.13 0.36 -0.52 -0.55 8.41 7.83 2b4aA1 HIS 116 HA 0.04 0.15 0.85 -0.75 4.63 4.93 2b4aA1 HIS 116 HB2 0.16 0.07 -0.00 -0.04 3.26 3.45 2b4aA1 HIS 116 HB3 0.15 -0.06 0.06 -0.04 3.20 3.31 2b4aA1 HIS 116 HD2 0.05 -0.00 -0.01 -0.04 6.97 6.95 2b4aA1 HIS 116 HE1 0.03 -0.13 -0.14 -0.04 7.75 7.46 2b4aA1 LYS 117 H -0.18 0.28 -0.12 -0.55 8.42 7.85 2b4aA1 LYS 117 HA -0.83 0.02 0.68 -0.75 4.32 3.43 2b4aA1 LYS 117 HB2 -0.25 0.07 0.16 -0.04 1.87 1.81 2b4aA1 LYS 117 HB3 -0.36 0.10 0.10 -0.04 1.79 1.59 2b4aA1 LYS 117 HG2 -1.59 -0.06 0.02 -0.04 1.46 -0.21 2b4aA1 LYS 117 HG3 -0.49 -0.01 0.08 -0.04 1.46 1.00 2b4aA1 LYS 117 HD2 -0.20 -0.03 0.07 -0.04 1.69 1.49 2b4aA1 LYS 117 HD3 -0.26 0.01 0.04 -0.04 1.68 1.42 2b4aA1 LYS 117 HE2 -0.05 0.10 0.01 -0.04 2.99 3.01 2b4aA1 LYS 117 HE3 -0.12 -0.15 0.00 -0.04 2.99 2.69 2b4aA1 PRO 118 HA -0.03 0.13 0.51 -0.51 4.44 4.54 2b4aA1 PRO 118 HB2 -0.05 0.02 -0.03 -0.04 2.28 2.19 2b4aA1 PRO 118 HB3 -0.01 -0.07 0.03 -0.04 2.02 1.93 2b4aA1 PRO 118 HG2 0.06 0.09 0.06 -0.04 2.03 2.19 2b4aA1 PRO 118 HG3 0.03 0.00 0.08 -0.04 2.03 2.11 2b4aA1 PRO 118 HD2 -0.18 0.02 0.23 -0.04 3.68 3.71 2b4aA1 PRO 118 HD3 0.03 0.25 0.00 -0.04 3.65 3.89 2b4aA1 SER 119 H -0.03 0.00 -0.05 -0.55 8.46 7.83 2b4aA1 SER 119 HA -0.01 0.10 0.17 -0.75 4.49 3.99 2b4aA1 SER 119 HB2 -0.01 -0.00 0.06 -0.04 3.95 3.96 2b4aA1 SER 119 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94