============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 42 0.840 14.301 0.701 -3.298 -99.200 -91.000 HIS 47 0.900 11.929 7.063 8.420 -99.200 -91.000 PHE 49 1.000 4.099 3.631 0.503 -99.200 -91.000 PHE 68 1.000 1.587 -7.846 4.216 -99.200 -91.000 TYR 86 0.840 13.137 -5.006 12.340 -99.200 -91.000 PHE 87 1.000 8.941 1.619 9.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b95A9 MET 11 H -0.11 0.10 0.03 -0.55 8.47 7.94 2b95A9 MET 11 HA -0.29 -0.01 0.17 -0.75 4.52 3.62 2b95A9 MET 11 HB2 -0.18 0.03 0.02 -0.04 2.15 1.98 2b95A9 MET 11 HB3 -0.10 -0.02 0.05 -0.04 2.03 1.92 2b95A9 MET 11 HG2 -0.08 0.03 -0.18 -0.04 2.63 2.36 2b95A9 MET 11 HG3 -0.12 -0.07 -0.15 -0.04 2.56 2.18 2b95A9 MET 11 HE3 -0.07 0.05 -0.18 -0.04 2.10 1.85 2b95A9 ALA 12 H -0.06 0.27 0.09 -0.55 8.40 8.15 2b95A9 ALA 12 HA -0.04 0.11 0.37 -0.75 4.34 4.03 2b95A9 ALA 12 HB3 -0.02 0.04 0.08 -0.04 1.41 1.47 2b95A9 GLU 13 H -0.02 0.08 -0.25 -0.55 8.60 7.86 2b95A9 GLU 13 HA -0.00 0.13 0.34 -0.75 4.29 4.00 2b95A9 GLU 13 HB2 0.02 -0.08 0.06 -0.04 2.09 2.04 2b95A9 GLU 13 HB3 0.03 0.07 -0.09 -0.04 1.99 1.96 2b95A9 GLU 13 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 2b95A9 GLU 13 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 2b95A9 VAL 14 H -0.03 0.08 -0.27 -0.55 8.24 7.48 2b95A9 VAL 14 HA 0.01 0.08 0.35 -0.75 4.13 3.82 2b95A9 VAL 14 HB -0.07 0.13 -0.01 -0.04 2.12 2.12 2b95A9 VAL 14 HG13 0.01 0.01 -0.13 -0.04 0.97 0.82 2b95A9 VAL 14 HG23 0.03 -0.02 -0.04 -0.04 0.95 0.88 2b95A9 GLU 15 H -0.04 0.39 -0.29 -0.55 8.60 8.12 2b95A9 GLU 15 HA -0.02 0.04 0.40 -0.75 4.29 3.96 2b95A9 GLU 15 HB2 -0.03 0.09 0.16 -0.04 2.09 2.27 2b95A9 GLU 15 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 2b95A9 GLU 15 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.26 2b95A9 GLU 15 HG3 -0.05 0.05 -0.07 -0.04 2.34 2.22 2b95A9 GLU 16 H -0.01 0.57 -0.15 -0.55 8.60 8.45 2b95A9 GLU 16 HA -0.01 0.05 0.45 -0.75 4.29 4.03 2b95A9 GLU 16 HB2 -0.01 0.09 0.14 -0.04 2.09 2.27 2b95A9 GLU 16 HB3 -0.00 0.04 0.00 -0.04 1.99 1.98 2b95A9 GLU 16 HG2 -0.01 -0.01 0.09 -0.04 2.34 2.37 2b95A9 GLU 16 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.29 2b95A9 THR 17 H -0.00 0.37 -0.26 -0.55 8.28 7.83 2b95A9 THR 17 HA -0.00 0.08 0.52 -0.75 4.39 4.23 2b95A9 THR 17 HB 0.00 0.08 0.07 -0.04 4.32 4.42 2b95A9 THR 17 HG23 0.00 -0.01 -0.04 -0.04 1.22 1.13 2b95A9 LEU 18 H -0.01 0.35 -0.34 -0.55 8.37 7.83 2b95A9 LEU 18 HA -0.01 0.00 0.42 -0.75 4.35 4.01 2b95A9 LEU 18 HB2 -0.01 0.12 0.21 -0.04 1.64 1.91 2b95A9 LEU 18 HB3 -0.01 0.02 -0.05 -0.04 1.64 1.56 2b95A9 LEU 18 HG -0.01 -0.08 0.03 -0.04 1.64 1.54 2b95A9 LEU 18 HD13 -0.01 -0.02 -0.19 -0.04 0.93 0.67 2b95A9 LEU 18 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.81 2b95A9 LYS 19 H -0.01 0.35 -0.26 -0.55 8.42 7.95 2b95A9 LYS 19 HA -0.00 0.07 0.36 -0.75 4.32 3.99 2b95A9 LYS 19 HB2 -0.01 0.12 0.15 -0.04 1.87 2.10 2b95A9 LYS 19 HB3 -0.00 0.02 -0.05 -0.04 1.79 1.71 2b95A9 LYS 19 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 2b95A9 LYS 19 HG3 -0.00 0.00 0.03 -0.04 1.46 1.45 2b95A9 LYS 19 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2b95A9 LYS 19 HD3 -0.01 0.15 0.06 -0.04 1.68 1.83 2b95A9 LYS 19 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2b95A9 LYS 19 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.94 2b95A9 ARG 20 H -0.00 0.26 -0.20 -0.55 8.46 7.96 2b95A9 ARG 20 HA -0.00 0.07 0.39 -0.75 4.34 4.05 2b95A9 ARG 20 HB2 -0.00 0.03 0.11 -0.04 1.90 1.99 2b95A9 ARG 20 HB3 0.00 0.06 0.06 -0.04 1.80 1.88 2b95A9 ARG 20 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.58 2b95A9 ARG 20 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 2b95A9 ARG 20 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 2b95A9 ARG 20 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.16 2b95A9 LEU 21 H -0.00 0.44 -0.28 -0.55 8.37 7.98 2b95A9 LEU 21 HA -0.00 0.03 0.41 -0.75 4.35 4.03 2b95A9 LEU 21 HB2 -0.00 0.15 0.22 -0.04 1.64 1.97 2b95A9 LEU 21 HB3 -0.00 -0.04 -0.05 -0.04 1.64 1.50 2b95A9 LEU 21 HG -0.00 -0.03 -0.02 -0.04 1.64 1.55 2b95A9 LEU 21 HD13 0.00 0.02 -0.01 -0.04 0.93 0.89 2b95A9 LEU 21 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.71 2b95A9 GLN 22 H -0.00 0.68 -0.04 -0.55 8.47 8.56 2b95A9 GLN 22 HA -0.00 0.03 0.37 -0.75 4.36 4.01 2b95A9 GLN 22 HB2 -0.00 0.18 0.15 -0.04 2.15 2.43 2b95A9 GLN 22 HB3 -0.00 0.01 -0.03 -0.04 2.02 1.95 2b95A9 GLN 22 HG2 0.00 0.00 0.03 -0.04 2.40 2.39 2b95A9 GLN 22 HG3 -0.00 -0.01 -0.01 -0.04 2.39 2.33 2b95A9 GLN 22 HE21 -0.00 0.06 0.02 -0.04 6.97 7.01 2b95A9 GLN 22 HE22 -0.00 -0.10 0.01 -0.04 7.69 7.56 2b95A9 SER 23 H -0.00 0.09 -0.89 -0.55 8.46 7.11 2b95A9 SER 23 HA 0.00 0.05 0.62 -0.75 4.49 4.40 2b95A9 SER 23 HB2 -0.00 0.09 0.21 -0.04 3.95 4.21 2b95A9 SER 23 HB3 0.00 -0.09 -0.01 -0.04 3.93 3.79 2b95A9 GLN 24 H 0.00 0.31 -0.15 -0.55 8.47 8.08 2b95A9 GLN 24 HA 0.00 0.06 0.77 -0.75 4.36 4.43 2b95A9 GLN 24 HB2 0.00 -0.05 0.09 -0.04 2.15 2.16 2b95A9 GLN 24 HB3 0.00 -0.02 0.08 -0.04 2.02 2.05 2b95A9 GLN 24 HG2 0.00 0.13 0.31 -0.04 2.40 2.80 2b95A9 GLN 24 HG3 0.00 -0.06 -0.08 -0.04 2.39 2.21 2b95A9 GLN 24 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 2b95A9 GLN 24 HE22 0.00 -0.05 -0.06 -0.04 7.69 7.55 2b95A9 LYS 25 H 0.00 0.08 0.17 -0.55 8.42 8.12 2b95A9 LYS 25 HA 0.00 0.13 0.59 -0.75 4.32 4.28 2b95A9 LYS 25 HB2 0.00 -0.01 0.17 -0.04 1.87 2.00 2b95A9 LYS 25 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 2b95A9 LYS 25 HG2 0.00 -0.02 0.07 -0.04 1.46 1.48 2b95A9 LYS 25 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 2b95A9 LYS 25 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 2b95A9 LYS 25 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 2b95A9 LYS 25 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 2b95A9 LYS 25 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97 2b95A9 GLY 26 H 0.00 0.24 0.14 -0.55 8.43 8.27 2b95A9 GLY 26 HA2 0.00 -0.02 0.40 -0.51 4.01 3.88 2b95A9 GLY 26 HA3 0.00 0.22 0.90 -0.51 4.01 4.61 2b95A9 VAL 27 H -0.00 0.29 -0.19 -0.55 8.24 7.79 2b95A9 VAL 27 HA -0.01 0.02 0.52 -0.75 4.13 3.91 2b95A9 VAL 27 HB -0.00 0.21 -0.04 -0.04 2.12 2.25 2b95A9 VAL 27 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.71 2b95A9 VAL 27 HG23 -0.00 -0.06 -0.04 -0.04 0.95 0.81 2b95A9 GLN 28 H -0.02 0.65 0.44 -0.55 8.47 9.00 2b95A9 GLN 28 HA 0.00 0.21 0.91 -0.75 4.36 4.74 2b95A9 GLN 28 HB2 -0.01 -0.00 -0.22 -0.04 2.15 1.88 2b95A9 GLN 28 HB3 0.01 -0.07 -0.12 -0.04 2.02 1.80 2b95A9 GLN 28 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 2b95A9 GLN 28 HG3 0.01 0.10 -0.10 -0.04 2.39 2.36 2b95A9 GLN 28 HE21 0.01 0.05 -0.09 -0.04 6.97 6.90 2b95A9 GLN 28 HE22 0.02 0.04 -0.17 -0.04 7.69 7.53 2b95A9 GLY 29 H -0.03 0.23 0.22 -0.55 8.43 8.31 2b95A9 GLY 29 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2b95A9 GLY 29 HA3 -0.01 0.06 0.43 -0.51 4.01 3.98 2b95A9 ILE 30 H -0.01 0.17 0.15 -0.55 8.25 8.01 2b95A9 ILE 30 HA -0.04 0.39 1.24 -0.75 4.18 5.01 2b95A9 ILE 30 HB -0.01 -0.03 0.09 -0.04 1.89 1.89 2b95A9 ILE 30 HG12 -0.01 0.03 -0.07 -0.04 1.49 1.40 2b95A9 ILE 30 HG13 -0.02 0.01 -0.27 -0.04 1.21 0.89 2b95A9 ILE 30 HG23 -0.01 0.03 -0.15 -0.04 0.93 0.76 2b95A9 ILE 30 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 2b95A9 ILE 31 H -0.04 0.85 0.41 -0.55 8.25 8.92 2b95A9 ILE 31 HA 0.01 0.27 1.05 -0.75 4.18 4.75 2b95A9 ILE 31 HB -0.01 0.01 0.08 -0.04 1.89 1.93 2b95A9 ILE 31 HG12 0.04 -0.02 0.05 -0.04 1.49 1.52 2b95A9 ILE 31 HG13 -0.01 -0.16 -0.50 -0.04 1.21 0.50 2b95A9 ILE 31 HG23 0.06 0.04 -0.06 -0.04 0.93 0.93 2b95A9 ILE 31 HD13 0.04 0.01 -0.07 -0.04 0.88 0.82 2b95A9 VAL 32 H 0.02 0.82 0.32 -0.55 8.24 8.85 2b95A9 VAL 32 HA 0.10 0.35 1.10 -0.75 4.13 4.93 2b95A9 VAL 32 HB -0.05 -0.10 0.09 -0.04 2.12 2.02 2b95A9 VAL 32 HG13 -0.04 -0.01 -0.15 -0.04 0.97 0.74 2b95A9 VAL 32 HG23 -0.01 0.01 -0.26 -0.04 0.95 0.65 2b95A9 VAL 33 H 0.16 0.47 0.28 -0.55 8.24 8.60 2b95A9 VAL 33 HA 0.04 0.22 0.95 -0.75 4.13 4.58 2b95A9 VAL 33 HB 0.20 0.00 0.06 -0.04 2.12 2.33 2b95A9 VAL 33 HG13 0.02 0.01 -0.27 -0.04 0.97 0.69 2b95A9 VAL 33 HG23 0.12 0.05 -0.15 -0.04 0.95 0.92 2b95A9 ASN 34 H 0.00 0.37 0.24 -0.55 8.53 8.60 2b95A9 ASN 34 HA 0.03 0.18 0.76 -0.75 4.76 4.97 2b95A9 ASN 34 HB2 -0.02 -0.06 0.28 -0.04 2.88 3.03 2b95A9 ASN 34 HB3 -0.02 0.04 0.15 -0.04 2.79 2.92 2b95A9 ASN 34 HD21 -0.03 0.05 0.08 -0.04 7.03 7.10 2b95A9 ASN 34 HD22 -0.02 0.02 0.07 -0.04 7.74 7.77 2b95A9 THR 35 H -0.04 0.19 0.28 -0.55 8.28 8.16 2b95A9 THR 35 HA -0.10 0.14 0.40 -0.75 4.39 4.08 2b95A9 THR 35 HB -0.02 0.04 -0.02 -0.04 4.32 4.27 2b95A9 THR 35 HG23 -0.06 0.02 0.07 -0.04 1.22 1.21 2b95A9 GLU 36 H -0.04 -0.00 -0.08 -0.55 8.60 7.94 2b95A9 GLU 36 HA -0.01 0.13 0.39 -0.75 4.29 4.04 2b95A9 GLU 36 HB2 -0.02 -0.12 0.10 -0.04 2.09 2.01 2b95A9 GLU 36 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.95 2b95A9 GLU 36 HG2 -0.00 0.06 0.04 -0.04 2.34 2.40 2b95A9 GLU 36 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.31 2b95A9 GLY 37 H -0.08 -0.03 -0.52 -0.55 8.43 7.26 2b95A9 GLY 37 HA2 -0.19 0.11 0.17 -0.51 4.01 3.60 2b95A9 GLY 37 HA3 -0.08 0.24 0.79 -0.51 4.01 4.44 2b95A9 ILE 38 H -0.02 -0.11 -0.01 -0.55 8.25 7.55 2b95A9 ILE 38 HA 0.01 0.28 0.72 -0.75 4.18 4.44 2b95A9 ILE 38 HB -0.01 -0.12 0.07 -0.04 1.89 1.79 2b95A9 ILE 38 HG12 0.01 0.11 -0.14 -0.04 1.49 1.42 2b95A9 ILE 38 HG13 -0.00 -0.09 -0.20 -0.04 1.21 0.88 2b95A9 ILE 38 HG23 0.00 0.02 -0.19 -0.04 0.93 0.72 2b95A9 ILE 38 HD13 -0.00 0.01 -0.05 -0.04 0.88 0.80 2b95A9 PRO 39 HA 0.03 0.20 0.46 -0.51 4.44 4.62 2b95A9 PRO 39 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 2b95A9 PRO 39 HB3 0.05 0.02 0.03 -0.04 2.02 2.07 2b95A9 PRO 39 HG2 0.02 0.03 0.05 -0.04 2.03 2.09 2b95A9 PRO 39 HG3 0.03 0.03 0.01 -0.04 2.03 2.06 2b95A9 PRO 39 HD2 0.02 0.07 0.16 -0.04 3.68 3.88 2b95A9 PRO 39 HD3 0.03 0.26 0.21 -0.04 3.65 4.11 2b95A9 ILE 40 H -0.01 0.39 0.48 -0.55 8.25 8.57 2b95A9 ILE 40 HA -0.02 0.01 0.32 -0.75 4.18 3.74 2b95A9 ILE 40 HB -0.07 -0.03 0.00 -0.04 1.89 1.75 2b95A9 ILE 40 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.35 2b95A9 ILE 40 HG13 -0.06 0.01 0.10 -0.04 1.21 1.22 2b95A9 ILE 40 HG23 -0.05 -0.02 0.06 -0.04 0.93 0.87 2b95A9 ILE 40 HD13 -0.22 -0.03 -0.11 -0.04 0.88 0.48 2b95A9 LYS 41 H -0.02 0.30 -0.16 -0.55 8.42 8.00 2b95A9 LYS 41 HA -0.02 0.21 0.82 -0.75 4.32 4.58 2b95A9 LYS 41 HB2 -0.05 -0.10 -0.15 -0.04 1.87 1.52 2b95A9 LYS 41 HB3 -0.03 -0.01 -0.11 -0.04 1.79 1.60 2b95A9 LYS 41 HG2 -0.02 0.10 0.13 -0.04 1.46 1.62 2b95A9 LYS 41 HG3 -0.05 -0.04 -0.07 -0.04 1.46 1.26 2b95A9 LYS 41 HD2 -0.03 -0.08 -0.12 -0.04 1.69 1.42 2b95A9 LYS 41 HD3 -0.02 0.03 -0.13 -0.04 1.68 1.52 2b95A9 LYS 41 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2b95A9 LYS 41 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 2b95A9 SER 42 H -0.00 0.30 0.19 -0.55 8.46 8.40 2b95A9 SER 42 HA 0.01 0.21 0.70 -0.75 4.49 4.65 2b95A9 SER 42 HB2 0.03 0.10 -0.02 -0.04 3.95 4.02 2b95A9 SER 42 HB3 0.02 0.06 -0.09 -0.04 3.93 3.88 2b95A9 THR 43 H 0.01 0.08 0.18 -0.55 8.28 8.00 2b95A9 THR 43 HA 0.01 0.25 0.96 -0.75 4.39 4.85 2b95A9 THR 43 HB 0.00 0.07 0.17 -0.04 4.32 4.52 2b95A9 THR 43 HG23 -0.00 0.02 -0.16 -0.04 1.22 1.04 2b95A9 MET 44 H 0.03 -0.14 0.07 -0.55 8.47 7.89 2b95A9 MET 44 HA 0.04 0.22 0.55 -0.75 4.52 4.58 2b95A9 MET 44 HB2 0.10 0.01 -0.06 -0.04 2.15 2.16 2b95A9 MET 44 HB3 0.11 -0.15 0.08 -0.04 2.03 2.04 2b95A9 MET 44 HG2 0.03 -0.13 -0.04 -0.04 2.63 2.44 2b95A9 MET 44 HG3 0.06 0.02 -0.12 -0.04 2.56 2.49 2b95A9 MET 44 HE3 0.05 -0.01 0.06 -0.04 2.10 2.17 2b95A9 ASP 45 H 0.06 0.07 0.11 -0.55 8.40 8.09 2b95A9 ASP 45 HA 0.02 0.22 0.46 -0.75 4.63 4.58 2b95A9 ASP 45 HB2 0.03 0.10 0.15 -0.04 2.71 2.95 2b95A9 ASP 45 HB3 0.02 -0.23 0.04 -0.04 2.70 2.49 2b95A9 ASN 46 H 0.02 0.19 0.17 -0.55 8.53 8.36 2b95A9 ASN 46 HA 0.02 0.15 0.44 -0.75 4.76 4.61 2b95A9 ASN 46 HB2 0.01 0.01 0.21 -0.04 2.88 3.06 2b95A9 ASN 46 HB3 0.01 0.04 0.06 -0.04 2.79 2.85 2b95A9 ASN 46 HD21 0.01 -0.08 0.07 -0.04 7.03 6.99 2b95A9 ASN 46 HD22 0.01 0.05 0.02 -0.04 7.74 7.77 2b95A9 PRO 47 HA -0.00 0.13 0.42 -0.51 4.44 4.48 2b95A9 PRO 47 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.25 2b95A9 PRO 47 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 2b95A9 PRO 47 HG2 -0.00 0.02 0.01 -0.04 2.03 2.02 2b95A9 PRO 47 HG3 -0.00 0.12 0.06 -0.04 2.03 2.17 2b95A9 PRO 47 HD2 0.01 -0.09 0.16 -0.04 3.68 3.72 2b95A9 PRO 47 HD3 0.01 0.20 0.17 -0.04 3.65 3.99 2b95A9 THR 48 H 0.01 0.06 -0.54 -0.55 8.28 7.26 2b95A9 THR 48 HA -0.09 0.15 0.48 -0.75 4.39 4.18 2b95A9 THR 48 HB 0.07 -0.09 0.04 -0.04 4.32 4.30 2b95A9 THR 48 HG23 0.17 0.03 -0.04 -0.04 1.22 1.33 2b95A9 THR 49 H 0.05 0.41 -0.37 -0.55 8.28 7.82 2b95A9 THR 49 HA 0.17 0.04 0.52 -0.75 4.39 4.36 2b95A9 THR 49 HB 0.05 0.11 0.13 -0.04 4.32 4.57 2b95A9 THR 49 HG23 0.06 -0.01 -0.13 -0.04 1.22 1.10 2b95A9 THR 50 H 0.03 0.53 0.02 -0.55 8.28 8.31 2b95A9 THR 50 HA 0.04 0.06 0.36 -0.75 4.39 4.10 2b95A9 THR 50 HB 0.01 0.03 -0.00 -0.04 4.32 4.31 2b95A9 THR 50 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 2b95A9 GLN 51 H -0.02 0.19 -0.65 -0.55 8.47 7.45 2b95A9 GLN 51 HA -0.02 0.08 0.49 -0.75 4.36 4.15 2b95A9 GLN 51 HB2 -0.09 0.07 0.09 -0.04 2.15 2.18 2b95A9 GLN 51 HB3 -0.22 0.06 0.10 -0.04 2.02 1.92 2b95A9 GLN 51 HG2 -0.11 -0.08 -0.12 -0.04 2.40 2.05 2b95A9 GLN 51 HG3 -0.12 0.01 -0.01 -0.04 2.39 2.23 2b95A9 GLN 51 HE21 -0.21 -0.09 -0.35 -0.04 6.97 6.27 2b95A9 GLN 51 HE22 -0.76 0.01 -0.09 -0.04 7.69 6.82 2b95A9 TYR 52 H -0.03 0.40 -0.11 -0.55 8.29 8.00 2b95A9 TYR 52 HA 0.03 -0.02 0.37 -0.75 4.56 4.18 2b95A9 TYR 52 HB2 0.02 0.12 0.20 -0.04 3.06 3.36 2b95A9 TYR 52 HB3 0.03 -0.04 -0.02 -0.04 2.98 2.91 2b95A9 TYR 52 HD2 0.01 -0.01 0.00 -0.04 7.15 7.12 2b95A9 TYR 52 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2b95A9 ALA 53 H 0.13 0.56 -0.41 -0.55 8.40 8.13 2b95A9 ALA 53 HA 0.12 -0.04 0.28 -0.75 4.34 3.96 2b95A9 ALA 53 HB3 0.08 0.07 0.05 -0.04 1.41 1.57 2b95A9 SER 54 H 0.08 0.34 -0.14 -0.55 8.46 8.20 2b95A9 SER 54 HA 0.16 0.11 0.53 -0.75 4.49 4.53 2b95A9 SER 54 HB2 0.05 0.10 0.19 -0.04 3.95 4.24 2b95A9 SER 54 HB3 0.05 -0.02 -0.04 -0.04 3.93 3.88 2b95A9 LEU 55 H 0.07 0.70 0.04 -0.55 8.37 8.63 2b95A9 LEU 55 HA 0.06 0.02 0.35 -0.75 4.35 4.02 2b95A9 LEU 55 HB2 0.02 0.14 0.05 -0.04 1.64 1.82 2b95A9 LEU 55 HB3 0.14 -0.08 0.07 -0.04 1.64 1.72 2b95A9 LEU 55 HG 0.04 -0.02 -0.06 -0.04 1.64 1.55 2b95A9 LEU 55 HD13 0.17 0.00 -0.21 -0.04 0.93 0.85 2b95A9 LEU 55 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 2b95A9 MET 56 H 0.15 0.60 -0.10 -0.55 8.47 8.57 2b95A9 MET 56 HA 0.07 -0.01 0.38 -0.75 4.52 4.21 2b95A9 MET 56 HB2 0.11 0.17 0.12 -0.04 2.15 2.51 2b95A9 MET 56 HB3 0.00 -0.06 -0.06 -0.04 2.03 1.87 2b95A9 MET 56 HG2 0.22 -0.01 0.13 -0.04 2.63 2.94 2b95A9 MET 56 HG3 0.03 -0.06 -0.03 -0.04 2.56 2.46 2b95A9 MET 56 HE3 0.19 -0.01 -0.08 -0.04 2.10 2.16 2b95A9 HIS 57 H 0.17 0.46 -0.18 -0.55 8.41 8.32 2b95A9 HIS 57 HA -0.14 -0.06 0.31 -0.75 4.63 3.98 2b95A9 HIS 57 HB2 0.14 -0.01 0.14 -0.04 3.26 3.49 2b95A9 HIS 57 HB3 0.07 0.12 0.18 -0.04 3.20 3.53 2b95A9 HIS 57 HD2 0.34 -0.09 0.06 -0.04 6.97 7.23 2b95A9 HIS 57 HE1 0.07 0.01 -0.04 -0.04 7.75 7.75 2b95A9 SER 58 H 0.03 0.47 -0.65 -0.55 8.46 7.76 2b95A9 SER 58 HA -0.21 0.02 0.50 -0.75 4.49 4.05 2b95A9 SER 58 HB2 -0.04 0.12 0.06 -0.04 3.95 4.05 2b95A9 SER 58 HB3 -0.00 0.10 0.12 -0.04 3.93 4.10 2b95A9 PHE 59 H 0.11 0.60 0.06 -0.55 8.34 8.56 2b95A9 PHE 59 HA -0.06 -0.01 0.40 -0.75 4.62 4.21 2b95A9 PHE 59 HB2 -0.03 0.07 0.16 -0.04 3.15 3.30 2b95A9 PHE 59 HB3 -0.09 0.03 0.17 -0.04 3.06 3.13 2b95A9 PHE 59 HD2 -0.03 -0.00 -0.24 -0.04 7.28 6.96 2b95A9 PHE 59 HE2 -0.01 -0.02 -0.05 -0.04 7.38 7.27 2b95A9 PHE 59 HZ -0.00 0.02 -0.07 -0.04 7.32 7.23 2b95A9 ILE 60 H -0.02 0.51 -0.10 -0.55 8.25 8.10 2b95A9 ILE 60 HA 0.07 -0.01 0.37 -0.75 4.18 3.86 2b95A9 ILE 60 HB -0.59 0.12 0.01 -0.04 1.89 1.39 2b95A9 ILE 60 HG12 -0.43 0.13 -0.03 -0.04 1.49 1.12 2b95A9 ILE 60 HG13 -1.23 -0.04 -0.15 -0.04 1.21 -0.25 2b95A9 ILE 60 HG23 0.05 -0.02 -0.10 -0.04 0.93 0.82 2b95A9 ILE 60 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.61 2b95A9 LEU 61 H -0.10 0.39 -0.33 -0.55 8.37 7.78 2b95A9 LEU 61 HA 0.01 -0.01 0.38 -0.75 4.35 3.98 2b95A9 LEU 61 HB2 -0.18 0.23 0.23 -0.04 1.64 1.88 2b95A9 LEU 61 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 2b95A9 LEU 61 HG 0.02 -0.05 0.06 -0.04 1.64 1.62 2b95A9 LEU 61 HD13 0.19 0.02 0.00 -0.04 0.93 1.10 2b95A9 LEU 61 HD23 -0.20 0.00 -0.01 -0.04 0.89 0.64 2b95A9 LYS 62 H -0.08 0.44 -0.44 -0.55 8.42 7.78 2b95A9 LYS 62 HA -0.08 0.05 0.56 -0.75 4.32 4.10 2b95A9 LYS 62 HB2 -0.15 0.14 0.11 -0.04 1.87 1.92 2b95A9 LYS 62 HB3 -0.28 0.03 0.19 -0.04 1.79 1.69 2b95A9 LYS 62 HG2 -0.21 -0.04 -0.03 -0.04 1.46 1.14 2b95A9 LYS 62 HG3 -0.13 -0.04 -0.02 -0.04 1.46 1.23 2b95A9 LYS 62 HD2 -0.08 -0.03 -0.00 -0.04 1.69 1.53 2b95A9 LYS 62 HD3 -0.09 0.03 -0.01 -0.04 1.68 1.57 2b95A9 LYS 62 HE2 -0.12 0.02 -0.06 -0.04 2.99 2.79 2b95A9 LYS 62 HE3 -0.12 -0.03 -0.03 -0.04 2.99 2.78 2b95A9 ALA 63 H -0.10 0.70 0.15 -0.55 8.40 8.61 2b95A9 ALA 63 HA -0.06 0.04 0.49 -0.75 4.34 4.06 2b95A9 ALA 63 HB3 0.05 0.03 0.10 -0.04 1.41 1.55 2b95A9 ARG 64 H 0.02 0.74 0.01 -0.55 8.46 8.68 2b95A9 ARG 64 HA 0.04 -0.04 0.37 -0.75 4.34 3.96 2b95A9 ARG 64 HB2 0.06 0.09 0.12 -0.04 1.90 2.13 2b95A9 ARG 64 HB3 0.04 0.06 0.03 -0.04 1.80 1.89 2b95A9 ARG 64 HG2 0.04 -0.04 0.05 -0.04 1.67 1.69 2b95A9 ARG 64 HG3 0.08 -0.06 0.02 -0.04 1.67 1.67 2b95A9 ARG 64 HD2 0.05 0.06 -0.12 -0.04 3.22 3.16 2b95A9 ARG 64 HD3 0.05 -0.01 -0.05 -0.04 3.22 3.16 2b95A9 SER 65 H -0.01 0.30 -0.61 -0.55 8.46 7.60 2b95A9 SER 65 HA 0.00 0.03 0.45 -0.75 4.49 4.23 2b95A9 SER 65 HB2 -0.01 0.27 0.19 -0.04 3.95 4.36 2b95A9 SER 65 HB3 -0.02 0.07 0.06 -0.04 3.93 4.00 2b95A9 THR 66 H -0.02 0.32 -0.33 -0.55 8.28 7.71 2b95A9 THR 66 HA -0.01 0.08 0.63 -0.75 4.39 4.33 2b95A9 THR 66 HB -0.01 -0.03 0.02 -0.04 4.32 4.25 2b95A9 THR 66 HG23 -0.03 -0.02 0.04 -0.04 1.22 1.18 2b95A9 VAL 67 H 0.01 0.71 0.08 -0.55 8.24 8.49 2b95A9 VAL 67 HA 0.01 -0.02 0.36 -0.75 4.13 3.72 2b95A9 VAL 67 HB 0.02 0.14 0.05 -0.04 2.12 2.29 2b95A9 VAL 67 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 2b95A9 VAL 67 HG23 0.03 -0.03 -0.04 -0.04 0.95 0.87 2b95A9 ARG 68 H 0.01 0.25 -0.64 -0.55 8.46 7.53 2b95A9 ARG 68 HA 0.01 0.11 0.28 -0.75 4.34 3.99 2b95A9 ARG 68 HB2 0.00 0.15 -0.00 -0.04 1.90 2.01 2b95A9 ARG 68 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.70 2b95A9 ARG 68 HG2 0.01 -0.03 0.04 -0.04 1.67 1.65 2b95A9 ARG 68 HG3 0.01 0.08 0.10 -0.04 1.67 1.82 2b95A9 ARG 68 HD2 0.01 -0.04 0.01 -0.04 3.22 3.16 2b95A9 ARG 68 HD3 0.01 -0.03 0.01 -0.04 3.22 3.17 2b95A9 ASP 69 H 0.00 0.47 -0.39 -0.55 8.40 7.94 2b95A9 ASP 69 HA 0.00 0.02 0.40 -0.75 4.63 4.29 2b95A9 ASP 69 HB2 -0.00 0.05 0.15 -0.04 2.71 2.87 2b95A9 ASP 69 HB3 -0.00 -0.02 -0.00 -0.04 2.70 2.64 2b95A9 ILE 70 H 0.00 0.23 -0.18 -0.55 8.25 7.76 2b95A9 ILE 70 HA 0.00 -0.06 0.36 -0.75 4.18 3.73 2b95A9 ILE 70 HB 0.01 0.19 0.13 -0.04 1.89 2.18 2b95A9 ILE 70 HG12 0.01 0.05 0.11 -0.04 1.49 1.62 2b95A9 ILE 70 HG13 0.01 -0.08 0.05 -0.04 1.21 1.15 2b95A9 ILE 70 HG23 0.01 -0.04 -0.03 -0.04 0.93 0.83 2b95A9 ILE 70 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.81 2b95A9 ASP 71 H 0.01 0.43 -0.27 -0.55 8.40 8.01 2b95A9 ASP 71 HA 0.01 0.07 0.32 -0.75 4.63 4.27 2b95A9 ASP 71 HB2 0.01 -0.08 -0.47 -0.04 2.71 2.12 2b95A9 ASP 71 HB3 0.01 -0.05 -0.11 -0.04 2.70 2.51 2b95A9 PRO 72 HA 0.01 0.12 0.46 -0.51 4.44 4.52 2b95A9 PRO 72 HB2 0.01 -0.00 0.00 -0.04 2.28 2.25 2b95A9 PRO 72 HB3 0.00 0.03 0.11 -0.04 2.02 2.13 2b95A9 PRO 72 HG2 0.01 -0.07 0.16 -0.04 2.03 2.08 2b95A9 PRO 72 HG3 0.00 0.04 0.10 -0.04 2.03 2.14 2b95A9 PRO 72 HD2 0.01 0.11 0.24 -0.04 3.68 3.99 2b95A9 PRO 72 HD3 0.00 0.17 0.17 -0.04 3.65 3.95 2b95A9 GLN 73 H 0.01 0.11 -0.02 -0.55 8.47 8.02 2b95A9 GLN 73 HA 0.01 0.11 0.72 -0.75 4.36 4.45 2b95A9 GLN 73 HB2 0.01 -0.01 0.15 -0.04 2.15 2.26 2b95A9 GLN 73 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 2b95A9 GLN 73 HG2 0.01 0.03 -0.00 -0.04 2.40 2.39 2b95A9 GLN 73 HG3 0.01 -0.06 -0.03 -0.04 2.39 2.27 2b95A9 GLN 73 HE21 0.00 -0.00 0.06 -0.04 6.97 6.98 2b95A9 GLN 73 HE22 0.00 -0.01 0.02 -0.04 7.69 7.67 2b95A9 ASN 74 H 0.01 0.33 0.23 -0.55 8.53 8.55 2b95A9 ASN 74 HA 0.01 0.02 0.32 -0.75 4.76 4.36 2b95A9 ASN 74 HB2 0.01 0.14 -0.69 -0.04 2.88 2.31 2b95A9 ASN 74 HB3 0.02 -0.01 -0.18 -0.04 2.79 2.58 2b95A9 ASN 74 HD21 0.02 0.07 -0.10 -0.04 7.03 6.97 2b95A9 ASN 74 HD22 0.02 -0.05 -0.01 -0.04 7.74 7.65 2b95A9 ASP 75 H 0.02 0.23 0.10 -0.55 8.40 8.20 2b95A9 ASP 75 HA 0.03 0.05 0.46 -0.75 4.63 4.41 2b95A9 ASP 75 HB2 0.01 -0.01 -0.45 -0.04 2.71 2.23 2b95A9 ASP 75 HB3 0.02 0.00 -0.13 -0.04 2.70 2.55 2b95A9 LEU 76 H 0.04 0.16 0.15 -0.55 8.37 8.17 2b95A9 LEU 76 HA 0.06 0.11 0.73 -0.75 4.35 4.50 2b95A9 LEU 76 HB2 0.06 0.02 0.16 -0.04 1.64 1.83 2b95A9 LEU 76 HB3 0.07 0.00 0.01 -0.04 1.64 1.69 2b95A9 LEU 76 HG 0.08 0.00 0.01 -0.04 1.64 1.70 2b95A9 LEU 76 HD13 0.09 -0.05 0.13 -0.04 0.93 1.07 2b95A9 LEU 76 HD23 0.06 0.01 -0.03 -0.04 0.89 0.89 2b95A9 THR 77 H 0.08 0.14 0.26 -0.55 8.28 8.21 2b95A9 THR 77 HA -0.01 0.20 0.71 -0.75 4.39 4.53 2b95A9 THR 77 HB 0.02 0.08 -0.18 -0.04 4.32 4.20 2b95A9 THR 77 HG23 0.09 0.01 -0.08 -0.04 1.22 1.21 2b95A9 PHE 78 H 0.12 0.08 0.19 -0.55 8.34 8.17 2b95A9 PHE 78 HA -0.00 0.02 0.45 -0.75 4.62 4.33 2b95A9 PHE 78 HB2 0.00 0.03 -0.42 -0.04 3.15 2.72 2b95A9 PHE 78 HB3 0.00 -0.02 -0.04 -0.04 3.06 2.96 2b95A9 PHE 78 HD2 -0.01 -0.07 0.01 -0.04 7.28 7.17 2b95A9 PHE 78 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.27 2b95A9 PHE 78 HZ -0.01 -0.01 -0.02 -0.04 7.32 7.23 2b95A9 LEU 79 H 0.33 0.15 0.06 -0.55 8.37 8.37 2b95A9 LEU 79 HA 0.09 0.06 0.70 -0.75 4.35 4.44 2b95A9 LEU 79 HB2 0.08 -0.10 -0.21 -0.04 1.64 1.37 2b95A9 LEU 79 HB3 -0.06 0.09 0.25 -0.04 1.64 1.88 2b95A9 LEU 79 HG 0.12 0.01 -0.03 -0.04 1.64 1.70 2b95A9 LEU 79 HD13 0.15 -0.00 0.14 -0.04 0.93 1.18 2b95A9 LEU 79 HD23 0.28 -0.03 -0.06 -0.04 0.89 1.05 2b95A9 ARG 80 H 0.00 0.20 0.18 -0.55 8.46 8.29 2b95A9 ARG 80 HA -0.11 0.40 1.05 -0.75 4.34 4.92 2b95A9 ARG 80 HB2 -0.06 0.01 -0.01 -0.04 1.90 1.80 2b95A9 ARG 80 HB3 -0.03 -0.05 -0.01 -0.04 1.80 1.67 2b95A9 ARG 80 HG2 0.14 -0.07 -0.11 -0.04 1.67 1.59 2b95A9 ARG 80 HG3 0.11 -0.06 -0.18 -0.04 1.67 1.50 2b95A9 ARG 80 HD2 -0.01 -0.00 -0.07 -0.04 3.22 3.10 2b95A9 ARG 80 HD3 0.26 0.01 -0.05 -0.04 3.22 3.40 2b95A9 ILE 81 H -0.08 0.17 0.07 -0.55 8.25 7.87 2b95A9 ILE 81 HA 0.00 0.15 0.73 -0.75 4.18 4.31 2b95A9 ILE 81 HB 0.06 0.03 0.03 -0.04 1.89 1.96 2b95A9 ILE 81 HG12 -0.26 0.03 -0.06 -0.04 1.49 1.16 2b95A9 ILE 81 HG13 -0.05 -0.07 0.20 -0.04 1.21 1.25 2b95A9 ILE 81 HG23 0.13 0.04 -0.06 -0.04 0.93 1.00 2b95A9 ILE 81 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 2b95A9 ARG 82 H -0.01 0.16 0.05 -0.55 8.46 8.10 2b95A9 ARG 82 HA -0.01 -0.06 0.48 -0.75 4.34 4.00 2b95A9 ARG 82 HB2 -0.02 -0.08 0.12 -0.04 1.90 1.89 2b95A9 ARG 82 HB3 -0.01 0.04 0.15 -0.04 1.80 1.94 2b95A9 ARG 82 HG2 -0.00 0.02 -0.04 -0.04 1.67 1.61 2b95A9 ARG 82 HG3 -0.01 -0.17 0.03 -0.04 1.67 1.48 2b95A9 ARG 82 HD2 -0.00 -0.05 -0.07 -0.04 3.22 3.05 2b95A9 ARG 82 HD3 0.00 0.06 -0.51 -0.04 3.22 2.73 2b95A9 SER 83 H 0.01 0.20 0.08 -0.55 8.46 8.20 2b95A9 SER 83 HA 0.02 0.22 0.80 -0.75 4.49 4.78 2b95A9 SER 83 HB2 0.03 -0.27 0.18 -0.04 3.95 3.84 2b95A9 SER 83 HB3 0.03 0.00 0.18 -0.04 3.93 4.10 2b95A9 LYS 84 H 0.02 0.13 0.16 -0.55 8.42 8.17 2b95A9 LYS 84 HA 0.01 0.18 0.53 -0.75 4.32 4.28 2b95A9 LYS 84 HB2 0.01 -0.05 0.13 -0.04 1.87 1.92 2b95A9 LYS 84 HB3 0.01 0.05 0.02 -0.04 1.79 1.82 2b95A9 LYS 84 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 2b95A9 LYS 84 HG3 0.01 -0.01 0.03 -0.04 1.46 1.44 2b95A9 LYS 84 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 2b95A9 LYS 84 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2b95A9 LYS 84 HE2 0.01 0.03 0.03 -0.04 2.99 3.01 2b95A9 LYS 84 HE3 0.00 0.00 0.00 -0.04 2.99 2.96 2b95A9 LYS 85 H 0.02 -0.06 -0.05 -0.55 8.42 7.77 2b95A9 LYS 85 HA 0.02 0.19 0.69 -0.75 4.32 4.46 2b95A9 LYS 85 HB2 0.03 -0.07 0.15 -0.04 1.87 1.93 2b95A9 LYS 85 HB3 0.03 0.05 -0.04 -0.04 1.79 1.79 2b95A9 LYS 85 HG2 0.02 0.02 -0.05 -0.04 1.46 1.40 2b95A9 LYS 85 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 2b95A9 LYS 85 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2b95A9 LYS 85 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2b95A9 LYS 85 HE2 0.02 0.04 0.08 -0.04 2.99 3.09 2b95A9 LYS 85 HE3 0.01 0.02 0.03 -0.04 2.99 3.00 2b95A9 ASN 86 H 0.02 0.07 0.06 -0.55 8.53 8.14 2b95A9 ASN 86 HA 0.01 0.13 0.42 -0.75 4.76 4.56 2b95A9 ASN 86 HB2 0.00 0.20 -0.05 -0.04 2.88 2.99 2b95A9 ASN 86 HB3 0.01 0.12 -0.11 -0.04 2.79 2.77 2b95A9 ASN 86 HD21 0.02 0.09 -0.33 -0.04 7.03 6.78 2b95A9 ASN 86 HD22 0.08 -0.04 -0.13 -0.04 7.74 7.61 2b95A9 GLU 87 H -0.00 0.62 0.18 -0.55 8.60 8.85 2b95A9 GLU 87 HA -0.01 0.10 0.78 -0.75 4.29 4.41 2b95A9 GLU 87 HB2 -0.02 -0.09 -0.03 -0.04 2.09 1.91 2b95A9 GLU 87 HB3 -0.01 -0.08 0.05 -0.04 1.99 1.91 2b95A9 GLU 87 HG2 -0.01 0.40 -0.11 -0.04 2.34 2.58 2b95A9 GLU 87 HG3 -0.01 -0.07 -0.18 -0.04 2.34 2.04 2b95A9 ILE 88 H -0.04 0.13 0.07 -0.55 8.25 7.85 2b95A9 ILE 88 HA -0.08 0.23 0.98 -0.75 4.18 4.55 2b95A9 ILE 88 HB -0.09 -0.02 0.15 -0.04 1.89 1.89 2b95A9 ILE 88 HG12 -0.03 -0.02 -0.10 -0.04 1.49 1.31 2b95A9 ILE 88 HG13 -0.05 0.09 -0.47 -0.04 1.21 0.73 2b95A9 ILE 88 HG23 -0.19 0.01 -0.16 -0.04 0.93 0.54 2b95A9 ILE 88 HD13 0.03 0.03 -0.01 -0.04 0.88 0.89 2b95A9 MET 89 H -0.05 0.79 0.25 -0.55 8.47 8.92 2b95A9 MET 89 HA 0.02 -0.02 0.57 -0.75 4.52 4.34 2b95A9 MET 89 HB2 -0.00 0.03 0.25 -0.04 2.15 2.39 2b95A9 MET 89 HB3 0.05 -0.01 -0.00 -0.04 2.03 2.03 2b95A9 MET 89 HG2 0.09 -0.06 -0.03 -0.04 2.63 2.58 2b95A9 MET 89 HG3 0.03 0.08 0.00 -0.04 2.56 2.63 2b95A9 MET 89 HE3 0.03 -0.00 -0.05 -0.04 2.10 2.03 2b95A9 VAL 90 H 0.01 0.22 0.20 -0.55 8.24 8.11 2b95A9 VAL 90 HA -0.04 0.38 0.91 -0.75 4.13 4.63 2b95A9 VAL 90 HB -0.23 0.16 0.23 -0.04 2.12 2.25 2b95A9 VAL 90 HG13 -0.16 -0.03 -0.15 -0.04 0.97 0.59 2b95A9 VAL 90 HG23 -0.19 0.00 -0.32 -0.04 0.95 0.41 2b95A9 ALA 91 H -0.00 0.33 0.19 -0.55 8.40 8.37 2b95A9 ALA 91 HA 0.00 0.15 0.80 -0.75 4.34 4.54 2b95A9 ALA 91 HB3 -0.25 0.01 -0.11 -0.04 1.41 1.02 2b95A9 PRO 92 HA 0.20 0.04 0.48 -0.51 4.44 4.65 2b95A9 PRO 92 HB2 -0.00 0.12 -0.01 -0.04 2.28 2.35 2b95A9 PRO 92 HB3 0.19 -0.01 0.06 -0.04 2.02 2.22 2b95A9 PRO 92 HG2 -0.01 0.09 0.08 -0.04 2.03 2.15 2b95A9 PRO 92 HG3 0.06 0.04 -0.19 -0.04 2.03 1.89 2b95A9 PRO 92 HD2 -0.02 0.02 -0.05 -0.04 3.68 3.59 2b95A9 PRO 92 HD3 0.08 0.12 0.00 -0.04 3.65 3.80 2b95A9 ASP 93 H -0.34 0.37 0.30 -0.55 8.40 8.18 2b95A9 ASP 93 HA -0.29 0.24 0.87 -0.75 4.63 4.69 2b95A9 ASP 93 HB2 -0.76 0.16 -0.00 -0.04 2.71 2.06 2b95A9 ASP 93 HB3 -1.65 -0.31 0.12 -0.04 2.70 0.81 2b95A9 LYS 94 H -0.42 0.08 0.14 -0.55 8.42 7.67 2b95A9 LYS 94 HA -0.12 0.14 0.40 -0.75 4.32 4.00 2b95A9 LYS 94 HB2 -0.01 -0.09 0.19 -0.04 1.87 1.92 2b95A9 LYS 94 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 2b95A9 LYS 94 HG2 -0.02 0.05 0.05 -0.04 1.46 1.50 2b95A9 LYS 94 HG3 -0.04 0.04 0.07 -0.04 1.46 1.49 2b95A9 LYS 94 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 2b95A9 LYS 94 HD3 0.04 -0.06 0.04 -0.04 1.68 1.66 2b95A9 LYS 94 HE2 0.06 -0.06 0.01 -0.04 2.99 2.96 2b95A9 LYS 94 HE3 0.05 0.00 -0.00 -0.04 2.99 2.99 2b95A9 ASP 95 H -0.19 -0.10 -0.05 -0.55 8.40 7.52 2b95A9 ASP 95 HA -0.14 0.27 0.58 -0.75 4.63 4.59 2b95A9 ASP 95 HB2 0.02 -0.04 -0.21 -0.04 2.71 2.43 2b95A9 ASP 95 HB3 0.03 -0.10 0.11 -0.04 2.70 2.70 2b95A9 TYR 96 H -0.53 -0.01 -0.02 -0.55 8.29 7.17 2b95A9 TYR 96 HA -0.28 0.28 0.81 -0.75 4.56 4.62 2b95A9 TYR 96 HB2 -0.07 0.09 -0.00 -0.04 3.06 3.04 2b95A9 TYR 96 HB3 -0.09 -0.05 -0.16 -0.04 2.98 2.64 2b95A9 TYR 96 HD2 -0.05 0.04 -0.25 -0.04 7.15 6.84 2b95A9 TYR 96 HE2 -0.04 0.04 -0.05 -0.04 6.85 6.76 2b95A9 PHE 97 H 0.17 0.64 0.32 -0.55 8.34 8.92 2b95A9 PHE 97 HA -0.05 0.22 1.03 -0.75 4.62 5.07 2b95A9 PHE 97 HB2 0.06 -0.01 0.11 -0.04 3.15 3.26 2b95A9 PHE 97 HB3 0.03 0.04 -0.12 -0.04 3.06 2.98 2b95A9 PHE 97 HD2 0.03 0.06 -0.13 -0.04 7.28 7.19 2b95A9 PHE 97 HE2 0.13 0.03 -0.09 -0.04 7.38 7.41 2b95A9 PHE 97 HZ 0.08 0.03 -0.11 -0.04 7.32 7.28 2b95A9 LEU 98 H 0.11 0.42 0.18 -0.55 8.37 8.54 2b95A9 LEU 98 HA 0.14 0.07 0.71 -0.75 4.35 4.51 2b95A9 LEU 98 HB2 0.04 0.00 0.08 -0.04 1.64 1.72 2b95A9 LEU 98 HB3 0.01 -0.02 0.08 -0.04 1.64 1.67 2b95A9 LEU 98 HG 0.03 0.01 -0.08 -0.04 1.64 1.56 2b95A9 LEU 98 HD13 0.03 0.01 -0.21 -0.04 0.93 0.72 2b95A9 LEU 98 HD23 0.19 -0.02 -0.08 -0.04 0.89 0.95 2b95A9 ILE 99 H 0.05 0.55 0.37 -0.55 8.25 8.66 2b95A9 ILE 99 HA -0.04 0.48 1.10 -0.75 4.18 4.96 2b95A9 ILE 99 HB -0.03 0.00 0.30 -0.04 1.89 2.12 2b95A9 ILE 99 HG12 -0.02 -0.00 -0.09 -0.04 1.49 1.34 2b95A9 ILE 99 HG13 0.05 -0.07 -0.49 -0.04 1.21 0.67 2b95A9 ILE 99 HG23 -0.20 -0.01 -0.10 -0.04 0.93 0.57 2b95A9 ILE 99 HD13 0.08 -0.02 -0.15 -0.04 0.88 0.75 2b95A9 VAL 100 H -0.05 0.59 0.20 -0.55 8.24 8.42 2b95A9 VAL 100 HA -0.05 0.17 1.12 -0.75 4.13 4.61 2b95A9 VAL 100 HB -0.01 -0.04 0.13 -0.04 2.12 2.15 2b95A9 VAL 100 HG13 -0.01 0.00 -0.17 -0.04 0.97 0.75 2b95A9 VAL 100 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.67 2b95A9 ILE 101 H -0.09 0.60 0.34 -0.55 8.25 8.55 2b95A9 ILE 101 HA -0.08 0.31 1.12 -0.75 4.18 4.78 2b95A9 ILE 101 HB -0.11 -0.06 0.13 -0.04 1.89 1.81 2b95A9 ILE 101 HG12 -0.35 0.01 -0.07 -0.04 1.49 1.04 2b95A9 ILE 101 HG13 -0.26 -0.10 -0.26 -0.04 1.21 0.55 2b95A9 ILE 101 HG23 -0.04 0.05 -0.08 -0.04 0.93 0.83 2b95A9 ILE 101 HD13 -0.61 0.04 -0.06 -0.04 0.88 0.20 2b95A9 GLN 102 H -0.03 0.69 0.37 -0.55 8.47 8.96 2b95A9 GLN 102 HA -0.01 0.13 0.55 -0.75 4.36 4.28 2b95A9 GLN 102 HB2 -0.00 0.02 -0.22 -0.04 2.15 1.90 2b95A9 GLN 102 HB3 -0.01 -0.02 -0.23 -0.04 2.02 1.72 2b95A9 GLN 102 HG2 -0.01 -0.09 -0.23 -0.04 2.40 2.03 2b95A9 GLN 102 HG3 -0.00 0.32 -0.27 -0.04 2.39 2.39 2b95A9 GLN 102 HE21 0.01 -0.04 -0.16 -0.04 6.97 6.74 2b95A9 GLN 102 HE22 0.01 -0.01 -0.11 -0.04 7.69 7.54 2b95A9 ASN 103 H -0.00 0.38 0.18 -0.55 8.53 8.55 2b95A9 ASN 103 HA 0.00 0.09 0.49 -0.75 4.76 4.58 2b95A9 ASN 103 HB2 0.00 -0.06 0.20 -0.04 2.88 2.98 2b95A9 ASN 103 HB3 0.00 0.14 0.06 -0.04 2.79 2.95 2b95A9 ASN 103 HD21 0.00 -0.05 0.10 -0.04 7.03 7.04 2b95A9 ASN 103 HD22 0.00 -0.02 0.06 -0.04 7.74 7.75 2b95A9 PRO 104 HA -0.01 -0.06 0.46 -0.51 4.44 4.33 2b95A9 PRO 104 HB2 -0.00 0.05 -0.09 -0.04 2.28 2.20 2b95A9 PRO 104 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 2b95A9 PRO 104 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 2b95A9 PRO 104 HG3 0.00 0.13 -0.00 -0.04 2.03 2.12 2b95A9 PRO 104 HD2 0.00 0.10 0.25 -0.04 3.68 3.98 2b95A9 PRO 104 HD3 0.00 0.20 0.18 -0.04 3.65 4.00 2b95A9 THR 105 H -0.01 -0.03 0.17 -0.55 8.28 7.86 2b95A9 THR 105 HA -0.01 0.27 0.87 -0.75 4.39 4.77 2b95A9 THR 105 HB -0.01 0.01 -0.01 -0.04 4.32 4.27 2b95A9 THR 105 HG23 -0.00 0.03 -0.14 -0.04 1.22 1.07 2b95A9 GLU 106 H -0.01 -0.08 0.05 -0.55 8.60 8.01 2b95A9 GLU 106 HA -0.02 0.12 0.19 -0.75 4.29 3.83 2b95A9 GLU 106 HB2 -0.01 -0.08 0.10 -0.04 2.09 2.05 2b95A9 GLU 106 HB3 -0.01 0.07 0.04 -0.04 1.99 2.04 2b95A9 GLU 106 HG2 -0.02 0.03 0.02 -0.04 2.34 2.33 2b95A9 GLU 106 HG3 -0.03 -0.03 0.02 -0.04 2.34 2.26