============================================================================= 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 14.642 1.589 -3.713 -99.200 -91.000 HIS 47 0.900 11.414 6.913 9.984 -99.200 -91.000 PHE 49 1.000 4.801 3.650 1.742 -99.200 -91.000 PHE 68 1.000 -0.350 -6.442 3.679 -99.200 -91.000 TYR 86 0.840 13.161 -5.439 12.106 -99.200 -91.000 PHE 87 1.000 8.884 1.108 9.428 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b95A11 MET 11 H -0.10 0.20 0.08 -0.55 8.47 8.11 2b95A11 MET 11 HA -0.28 -0.01 0.17 -0.75 4.52 3.65 2b95A11 MET 11 HB2 -0.13 0.04 0.03 -0.04 2.15 2.05 2b95A11 MET 11 HB3 -0.08 -0.04 0.06 -0.04 2.03 1.93 2b95A11 MET 11 HG2 -0.07 0.06 -0.10 -0.04 2.63 2.48 2b95A11 MET 11 HG3 -0.10 -0.07 -0.16 -0.04 2.56 2.18 2b95A11 MET 11 HE3 -0.07 0.03 -0.19 -0.04 2.10 1.83 2b95A11 ALA 12 H -0.05 0.20 0.09 -0.55 8.40 8.10 2b95A11 ALA 12 HA -0.03 0.10 0.37 -0.75 4.34 4.03 2b95A11 ALA 12 HB3 -0.01 0.05 0.08 -0.04 1.41 1.49 2b95A11 GLU 13 H -0.01 0.11 -0.26 -0.55 8.60 7.90 2b95A11 GLU 13 HA 0.01 0.11 0.35 -0.75 4.29 4.01 2b95A11 GLU 13 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 2b95A11 GLU 13 HB3 0.08 0.01 -0.03 -0.04 1.99 2.01 2b95A11 GLU 13 HG2 0.05 0.03 -0.06 -0.04 2.34 2.32 2b95A11 GLU 13 HG3 0.03 0.02 0.03 -0.04 2.34 2.38 2b95A11 VAL 14 H -0.02 0.14 -0.26 -0.55 8.24 7.55 2b95A11 VAL 14 HA 0.04 0.07 0.37 -0.75 4.13 3.85 2b95A11 VAL 14 HB -0.08 0.12 0.01 -0.04 2.12 2.13 2b95A11 VAL 14 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 2b95A11 VAL 14 HG23 -0.02 -0.01 -0.03 -0.04 0.95 0.86 2b95A11 GLU 15 H -0.03 0.42 -0.25 -0.55 8.60 8.20 2b95A11 GLU 15 HA -0.02 0.04 0.40 -0.75 4.29 3.95 2b95A11 GLU 15 HB2 -0.02 0.09 0.17 -0.04 2.09 2.28 2b95A11 GLU 15 HB3 -0.02 0.01 -0.01 -0.04 1.99 1.93 2b95A11 GLU 15 HG2 -0.03 0.01 -0.02 -0.04 2.34 2.27 2b95A11 GLU 15 HG3 -0.05 0.05 -0.07 -0.04 2.34 2.23 2b95A11 GLU 16 H -0.00 0.62 -0.13 -0.55 8.60 8.54 2b95A11 GLU 16 HA -0.00 0.04 0.43 -0.75 4.29 4.00 2b95A11 GLU 16 HB2 0.00 0.09 0.14 -0.04 2.09 2.29 2b95A11 GLU 16 HB3 0.01 0.05 0.02 -0.04 1.99 2.02 2b95A11 GLU 16 HG2 0.00 -0.02 0.08 -0.04 2.34 2.37 2b95A11 GLU 16 HG3 0.00 -0.02 0.01 -0.04 2.34 2.29 2b95A11 THR 17 H 0.01 0.37 -0.27 -0.55 8.28 7.84 2b95A11 THR 17 HA 0.01 0.08 0.53 -0.75 4.39 4.26 2b95A11 THR 17 HB 0.02 0.08 0.08 -0.04 4.32 4.46 2b95A11 THR 17 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2b95A11 LEU 18 H 0.00 0.36 -0.30 -0.55 8.37 7.89 2b95A11 LEU 18 HA 0.01 0.01 0.48 -0.75 4.35 4.10 2b95A11 LEU 18 HB2 -0.00 0.13 0.21 -0.04 1.64 1.94 2b95A11 LEU 18 HB3 -0.00 0.03 -0.04 -0.04 1.64 1.59 2b95A11 LEU 18 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 2b95A11 LEU 18 HD13 0.01 -0.02 -0.19 -0.04 0.93 0.69 2b95A11 LEU 18 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2b95A11 LYS 19 H -0.00 0.52 -0.10 -0.55 8.42 8.28 2b95A11 LYS 19 HA -0.00 0.05 0.37 -0.75 4.32 3.99 2b95A11 LYS 19 HB2 -0.00 0.13 0.17 -0.04 1.87 2.13 2b95A11 LYS 19 HB3 -0.00 0.02 -0.04 -0.04 1.79 1.73 2b95A11 LYS 19 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 2b95A11 LYS 19 HG3 -0.00 -0.00 0.06 -0.04 1.46 1.47 2b95A11 LYS 19 HD2 -0.01 -0.02 0.00 -0.04 1.69 1.63 2b95A11 LYS 19 HD3 -0.01 0.10 0.04 -0.04 1.68 1.78 2b95A11 LYS 19 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2b95A11 LYS 19 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2b95A11 ARG 20 H 0.00 0.26 -0.30 -0.55 8.46 7.86 2b95A11 ARG 20 HA -0.00 0.09 0.45 -0.75 4.34 4.12 2b95A11 ARG 20 HB2 0.00 0.04 0.10 -0.04 1.90 2.00 2b95A11 ARG 20 HB3 0.00 0.05 0.09 -0.04 1.80 1.90 2b95A11 ARG 20 HG2 0.00 -0.01 -0.05 -0.04 1.67 1.57 2b95A11 ARG 20 HG3 0.00 -0.02 -0.02 -0.04 1.67 1.59 2b95A11 ARG 20 HD2 0.00 0.00 0.01 -0.04 3.22 3.19 2b95A11 ARG 20 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2b95A11 LEU 21 H 0.00 0.44 -0.18 -0.55 8.37 8.09 2b95A11 LEU 21 HA 0.00 -0.01 0.42 -0.75 4.35 4.01 2b95A11 LEU 21 HB2 0.01 0.17 0.28 -0.04 1.64 2.06 2b95A11 LEU 21 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.52 2b95A11 LEU 21 HG 0.01 -0.05 0.01 -0.04 1.64 1.57 2b95A11 LEU 21 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2b95A11 LEU 21 HD23 0.02 -0.03 -0.07 -0.04 0.89 0.77 2b95A11 GLN 22 H -0.00 0.71 -0.11 -0.55 8.47 8.52 2b95A11 GLN 22 HA -0.00 -0.01 0.34 -0.75 4.36 3.94 2b95A11 GLN 22 HB2 -0.00 0.20 0.15 -0.04 2.15 2.45 2b95A11 GLN 22 HB3 -0.00 0.02 -0.04 -0.04 2.02 1.95 2b95A11 GLN 22 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.37 2b95A11 GLN 22 HG3 -0.01 0.00 0.08 -0.04 2.39 2.42 2b95A11 GLN 22 HE21 -0.01 -0.06 -0.03 -0.04 6.97 6.83 2b95A11 GLN 22 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 2b95A11 SER 23 H -0.00 0.17 -0.75 -0.55 8.46 7.34 2b95A11 SER 23 HA -0.00 0.05 0.60 -0.75 4.49 4.38 2b95A11 SER 23 HB2 -0.00 -0.02 0.10 -0.04 3.95 3.99 2b95A11 SER 23 HB3 -0.00 0.16 0.15 -0.04 3.93 4.19 2b95A11 GLN 24 H -0.00 0.27 -0.09 -0.55 8.47 8.10 2b95A11 GLN 24 HA -0.00 -0.02 0.40 -0.75 4.36 3.98 2b95A11 GLN 24 HB2 0.00 0.15 0.15 -0.04 2.15 2.41 2b95A11 GLN 24 HB3 0.00 -0.10 0.02 -0.04 2.02 1.91 2b95A11 GLN 24 HG2 0.00 -0.04 0.02 -0.04 2.40 2.34 2b95A11 GLN 24 HG3 0.00 0.24 0.08 -0.04 2.39 2.67 2b95A11 GLN 24 HE21 -0.00 -0.03 -0.05 -0.04 6.97 6.85 2b95A11 GLN 24 HE22 -0.00 0.01 -0.04 -0.04 7.69 7.61 2b95A11 LYS 25 H -0.00 0.11 0.12 -0.55 8.42 8.09 2b95A11 LYS 25 HA -0.00 0.23 0.88 -0.75 4.32 4.67 2b95A11 LYS 25 HB2 -0.00 0.06 0.09 -0.04 1.87 1.98 2b95A11 LYS 25 HB3 -0.00 -0.04 0.25 -0.04 1.79 1.96 2b95A11 LYS 25 HG2 0.00 -0.03 0.03 -0.04 1.46 1.42 2b95A11 LYS 25 HG3 -0.00 0.02 -0.06 -0.04 1.46 1.39 2b95A11 LYS 25 HD2 -0.00 0.05 0.02 -0.04 1.69 1.72 2b95A11 LYS 25 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.65 2b95A11 LYS 25 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2b95A11 LYS 25 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2b95A11 GLY 26 H -0.00 0.32 0.05 -0.55 8.43 8.26 2b95A11 GLY 26 HA2 0.00 0.03 0.32 -0.51 4.01 3.85 2b95A11 GLY 26 HA3 0.00 0.14 0.59 -0.51 4.01 4.24 2b95A11 VAL 27 H 0.00 0.15 -0.03 -0.55 8.24 7.81 2b95A11 VAL 27 HA 0.00 0.12 0.73 -0.75 4.13 4.23 2b95A11 VAL 27 HB -0.00 0.18 0.04 -0.04 2.12 2.30 2b95A11 VAL 27 HG13 0.00 -0.02 -0.12 -0.04 0.97 0.79 2b95A11 VAL 27 HG23 0.00 -0.02 -0.03 -0.04 0.95 0.86 2b95A11 GLN 28 H 0.00 0.52 0.19 -0.55 8.47 8.63 2b95A11 GLN 28 HA -0.01 0.15 0.59 -0.75 4.36 4.34 2b95A11 GLN 28 HB2 0.00 -0.05 -0.12 -0.04 2.15 1.94 2b95A11 GLN 28 HB3 -0.02 -0.04 -0.11 -0.04 2.02 1.81 2b95A11 GLN 28 HG2 -0.01 -0.02 -0.01 -0.04 2.40 2.32 2b95A11 GLN 28 HG3 -0.00 0.06 -0.09 -0.04 2.39 2.32 2b95A11 GLN 28 HE21 0.03 -0.02 -0.13 -0.04 6.97 6.82 2b95A11 GLN 28 HE22 0.01 -0.03 -0.10 -0.04 7.69 7.53 2b95A11 GLY 29 H -0.01 0.24 0.05 -0.55 8.43 8.17 2b95A11 GLY 29 HA2 -0.02 0.07 0.27 -0.51 4.01 3.81 2b95A11 GLY 29 HA3 -0.05 0.06 0.38 -0.51 4.01 3.89 2b95A11 ILE 30 H -0.01 0.19 0.14 -0.55 8.25 8.01 2b95A11 ILE 30 HA 0.02 0.34 1.11 -0.75 4.18 4.89 2b95A11 ILE 30 HB 0.01 -0.04 0.08 -0.04 1.89 1.90 2b95A11 ILE 30 HG12 0.02 0.03 -0.02 -0.04 1.49 1.48 2b95A11 ILE 30 HG13 0.01 -0.05 -0.18 -0.04 1.21 0.95 2b95A11 ILE 30 HG23 0.04 0.05 -0.06 -0.04 0.93 0.91 2b95A11 ILE 30 HD13 0.00 0.01 0.00 -0.04 0.88 0.86 2b95A11 ILE 31 H 0.05 0.54 0.36 -0.55 8.25 8.65 2b95A11 ILE 31 HA 0.02 0.21 1.06 -0.75 4.18 4.72 2b95A11 ILE 31 HB 0.08 0.01 0.07 -0.04 1.89 2.01 2b95A11 ILE 31 HG12 -0.02 -0.02 -0.00 -0.04 1.49 1.40 2b95A11 ILE 31 HG13 -0.02 -0.13 -0.54 -0.04 1.21 0.48 2b95A11 ILE 31 HG23 0.07 0.03 -0.05 -0.04 0.93 0.94 2b95A11 ILE 31 HD13 -0.07 0.02 -0.10 -0.04 0.88 0.69 2b95A11 VAL 32 H 0.04 0.83 0.31 -0.55 8.24 8.87 2b95A11 VAL 32 HA 0.12 0.29 1.05 -0.75 4.13 4.84 2b95A11 VAL 32 HB -0.03 -0.11 0.12 -0.04 2.12 2.06 2b95A11 VAL 32 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 2b95A11 VAL 32 HG23 0.01 0.02 -0.29 -0.04 0.95 0.65 2b95A11 VAL 33 H 0.18 0.54 0.26 -0.55 8.24 8.67 2b95A11 VAL 33 HA 0.07 0.18 0.97 -0.75 4.13 4.59 2b95A11 VAL 33 HB 0.23 0.00 0.05 -0.04 2.12 2.37 2b95A11 VAL 33 HG13 0.08 0.08 -0.28 -0.04 0.97 0.80 2b95A11 VAL 33 HG23 0.13 0.02 -0.17 -0.04 0.95 0.89 2b95A11 ASN 34 H 0.02 0.40 0.24 -0.55 8.53 8.65 2b95A11 ASN 34 HA 0.05 0.16 0.80 -0.75 4.76 5.02 2b95A11 ASN 34 HB2 -0.01 -0.06 0.30 -0.04 2.88 3.07 2b95A11 ASN 34 HB3 -0.01 0.04 0.16 -0.04 2.79 2.94 2b95A11 ASN 34 HD21 -0.02 0.04 0.09 -0.04 7.03 7.10 2b95A11 ASN 34 HD22 -0.01 0.02 0.07 -0.04 7.74 7.78 2b95A11 THR 35 H -0.04 0.24 0.29 -0.55 8.28 8.22 2b95A11 THR 35 HA -0.12 0.13 0.41 -0.75 4.39 4.06 2b95A11 THR 35 HB -0.03 0.03 -0.02 -0.04 4.32 4.26 2b95A11 THR 35 HG23 -0.04 0.02 0.04 -0.04 1.22 1.19 2b95A11 GLU 36 H -0.05 0.01 -0.05 -0.55 8.60 7.96 2b95A11 GLU 36 HA -0.03 0.14 0.39 -0.75 4.29 4.04 2b95A11 GLU 36 HB2 -0.02 -0.11 0.11 -0.04 2.09 2.02 2b95A11 GLU 36 HB3 -0.01 0.06 -0.03 -0.04 1.99 1.97 2b95A11 GLU 36 HG2 0.00 0.07 0.05 -0.04 2.34 2.42 2b95A11 GLU 36 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2b95A11 GLY 37 H -0.10 0.01 -0.61 -0.55 8.43 7.19 2b95A11 GLY 37 HA2 -0.10 0.07 0.21 -0.51 4.01 3.69 2b95A11 GLY 37 HA3 -0.03 0.24 0.77 -0.51 4.01 4.47 2b95A11 ILE 38 H -0.01 -0.11 -0.06 -0.55 8.25 7.53 2b95A11 ILE 38 HA 0.02 0.29 0.74 -0.75 4.18 4.48 2b95A11 ILE 38 HB -0.00 -0.12 0.05 -0.04 1.89 1.78 2b95A11 ILE 38 HG12 0.01 0.11 -0.15 -0.04 1.49 1.42 2b95A11 ILE 38 HG13 0.00 -0.09 -0.23 -0.04 1.21 0.85 2b95A11 ILE 38 HG23 0.01 0.02 -0.18 -0.04 0.93 0.74 2b95A11 ILE 38 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2b95A11 PRO 39 HA 0.04 0.15 0.48 -0.51 4.44 4.60 2b95A11 PRO 39 HB2 0.02 0.02 0.04 -0.04 2.28 2.32 2b95A11 PRO 39 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 2b95A11 PRO 39 HG2 0.01 0.03 0.05 -0.04 2.03 2.09 2b95A11 PRO 39 HG3 0.03 0.03 0.00 -0.04 2.03 2.05 2b95A11 PRO 39 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 2b95A11 PRO 39 HD3 0.04 0.27 0.20 -0.04 3.65 4.12 2b95A11 ILE 40 H 0.00 0.34 0.49 -0.55 8.25 8.52 2b95A11 ILE 40 HA -0.02 0.01 0.32 -0.75 4.18 3.75 2b95A11 ILE 40 HB -0.06 -0.03 0.00 -0.04 1.89 1.76 2b95A11 ILE 40 HG12 -0.03 0.00 0.00 -0.04 1.49 1.43 2b95A11 ILE 40 HG13 -0.05 0.01 0.08 -0.04 1.21 1.21 2b95A11 ILE 40 HG23 -0.04 -0.03 0.06 -0.04 0.93 0.89 2b95A11 ILE 40 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.50 2b95A11 LYS 41 H -0.01 0.35 -0.12 -0.55 8.42 8.08 2b95A11 LYS 41 HA -0.02 0.21 0.76 -0.75 4.32 4.52 2b95A11 LYS 41 HB2 -0.04 -0.11 -0.16 -0.04 1.87 1.51 2b95A11 LYS 41 HB3 -0.02 -0.02 -0.13 -0.04 1.79 1.58 2b95A11 LYS 41 HG2 -0.02 0.10 0.15 -0.04 1.46 1.64 2b95A11 LYS 41 HG3 -0.04 -0.04 -0.07 -0.04 1.46 1.27 2b95A11 LYS 41 HD2 -0.03 -0.08 -0.12 -0.04 1.69 1.43 2b95A11 LYS 41 HD3 -0.02 0.04 -0.07 -0.04 1.68 1.60 2b95A11 LYS 41 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2b95A11 LYS 41 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2b95A11 SER 42 H -0.01 0.31 0.19 -0.55 8.46 8.41 2b95A11 SER 42 HA -0.01 0.23 0.72 -0.75 4.49 4.68 2b95A11 SER 42 HB2 -0.02 -0.12 0.06 -0.04 3.95 3.82 2b95A11 SER 42 HB3 0.00 0.09 -0.04 -0.04 3.93 3.94 2b95A11 THR 43 H -0.03 0.13 0.19 -0.55 8.28 8.03 2b95A11 THR 43 HA -0.02 0.24 0.97 -0.75 4.39 4.83 2b95A11 THR 43 HB -0.02 0.08 0.18 -0.04 4.32 4.52 2b95A11 THR 43 HG23 -0.01 0.01 -0.14 -0.04 1.22 1.03 2b95A11 MET 44 H -0.05 -0.13 0.05 -0.55 8.47 7.79 2b95A11 MET 44 HA -0.07 0.24 0.55 -0.75 4.52 4.49 2b95A11 MET 44 HB2 -0.15 0.01 -0.05 -0.04 2.15 1.93 2b95A11 MET 44 HB3 -0.18 -0.13 0.09 -0.04 2.03 1.77 2b95A11 MET 44 HG2 -0.09 -0.15 -0.13 -0.04 2.63 2.21 2b95A11 MET 44 HG3 -0.20 0.02 -0.15 -0.04 2.56 2.18 2b95A11 MET 44 HE3 -0.08 0.01 -0.01 -0.04 2.10 1.97 2b95A11 ASP 45 H -0.09 0.08 0.10 -0.55 8.40 7.94 2b95A11 ASP 45 HA -0.03 0.21 0.45 -0.75 4.63 4.50 2b95A11 ASP 45 HB2 -0.04 -0.19 0.05 -0.04 2.71 2.49 2b95A11 ASP 45 HB3 -0.02 0.03 0.16 -0.04 2.70 2.82 2b95A11 ASN 46 H -0.02 0.19 0.17 -0.55 8.53 8.32 2b95A11 ASN 46 HA -0.01 0.14 0.42 -0.75 4.76 4.56 2b95A11 ASN 46 HB2 -0.01 0.01 0.20 -0.04 2.88 3.04 2b95A11 ASN 46 HB3 -0.00 0.04 0.05 -0.04 2.79 2.84 2b95A11 ASN 46 HD21 0.00 -0.07 0.06 -0.04 7.03 6.98 2b95A11 ASN 46 HD22 -0.00 0.04 0.01 -0.04 7.74 7.75 2b95A11 PRO 47 HA 0.02 0.13 0.42 -0.51 4.44 4.49 2b95A11 PRO 47 HB2 0.02 0.07 -0.05 -0.04 2.28 2.29 2b95A11 PRO 47 HB3 0.01 0.08 0.08 -0.04 2.02 2.15 2b95A11 PRO 47 HG2 0.00 0.02 0.00 -0.04 2.03 2.01 2b95A11 PRO 47 HG3 0.00 0.12 0.05 -0.04 2.03 2.16 2b95A11 PRO 47 HD2 -0.01 -0.08 0.14 -0.04 3.68 3.68 2b95A11 PRO 47 HD3 -0.00 0.20 0.17 -0.04 3.65 3.97 2b95A11 THR 48 H -0.02 0.05 -0.56 -0.55 8.28 7.20 2b95A11 THR 48 HA 0.05 0.14 0.47 -0.75 4.39 4.29 2b95A11 THR 48 HB -0.11 -0.07 0.04 -0.04 4.32 4.14 2b95A11 THR 48 HG23 -0.34 0.02 -0.07 -0.04 1.22 0.79 2b95A11 THR 49 H -0.04 0.55 -0.28 -0.55 8.28 7.96 2b95A11 THR 49 HA -0.08 -0.00 0.38 -0.75 4.39 3.94 2b95A11 THR 49 HB -0.01 0.12 0.12 -0.04 4.32 4.50 2b95A11 THR 49 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.03 2b95A11 THR 50 H 0.02 0.44 -0.10 -0.55 8.28 8.09 2b95A11 THR 50 HA 0.05 0.07 0.35 -0.75 4.39 4.11 2b95A11 THR 50 HB 0.04 0.03 -0.03 -0.04 4.32 4.32 2b95A11 THR 50 HG23 0.03 0.00 -0.00 -0.04 1.22 1.21 2b95A11 GLN 51 H 0.08 0.34 -0.29 -0.55 8.47 8.05 2b95A11 GLN 51 HA 0.07 0.04 0.33 -0.75 4.36 4.05 2b95A11 GLN 51 HB2 0.08 0.04 0.13 -0.04 2.15 2.36 2b95A11 GLN 51 HB3 0.19 0.05 0.14 -0.04 2.02 2.36 2b95A11 GLN 51 HG2 0.03 -0.04 -0.05 -0.04 2.40 2.31 2b95A11 GLN 51 HG3 0.06 -0.01 -0.02 -0.04 2.39 2.38 2b95A11 GLN 51 HE21 0.30 -0.02 -0.05 -0.04 6.97 7.16 2b95A11 GLN 51 HE22 0.21 -0.02 -0.02 -0.04 7.69 7.82 2b95A11 TYR 52 H 0.35 0.45 -0.32 -0.55 8.29 8.22 2b95A11 TYR 52 HA 0.00 0.03 0.40 -0.75 4.56 4.24 2b95A11 TYR 52 HB2 0.02 0.15 0.19 -0.04 3.06 3.38 2b95A11 TYR 52 HB3 0.02 -0.05 -0.05 -0.04 2.98 2.86 2b95A11 TYR 52 HD2 0.00 -0.01 -0.00 -0.04 7.15 7.10 2b95A11 TYR 52 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.72 2b95A11 ALA 53 H 0.16 0.70 -0.03 -0.55 8.40 8.69 2b95A11 ALA 53 HA 0.12 -0.07 0.37 -0.75 4.34 4.01 2b95A11 ALA 53 HB3 0.09 0.03 0.07 -0.04 1.41 1.56 2b95A11 SER 54 H 0.09 0.34 -0.75 -0.55 8.46 7.59 2b95A11 SER 54 HA 0.08 0.07 0.55 -0.75 4.49 4.43 2b95A11 SER 54 HB2 0.05 0.08 0.05 -0.04 3.95 4.10 2b95A11 SER 54 HB3 0.04 0.15 0.12 -0.04 3.93 4.20 2b95A11 LEU 55 H 0.03 0.46 -0.02 -0.55 8.37 8.29 2b95A11 LEU 55 HA 0.02 0.12 0.69 -0.75 4.35 4.43 2b95A11 LEU 55 HB2 -0.06 -0.04 0.10 -0.04 1.64 1.60 2b95A11 LEU 55 HB3 -0.05 0.06 0.10 -0.04 1.64 1.70 2b95A11 LEU 55 HG -0.10 0.20 -0.03 -0.04 1.64 1.66 2b95A11 LEU 55 HD13 -0.19 -0.03 -0.11 -0.04 0.93 0.56 2b95A11 LEU 55 HD23 -0.31 -0.02 -0.03 -0.04 0.89 0.50 2b95A11 MET 56 H 0.07 0.39 -0.20 -0.55 8.47 8.18 2b95A11 MET 56 HA 0.09 0.06 0.44 -0.75 4.52 4.36 2b95A11 MET 56 HB2 0.12 0.06 0.16 -0.04 2.15 2.45 2b95A11 MET 56 HB3 0.10 -0.02 -0.06 -0.04 2.03 2.01 2b95A11 MET 56 HG2 0.08 0.17 -0.13 -0.04 2.63 2.71 2b95A11 MET 56 HG3 0.14 -0.06 -0.18 -0.04 2.56 2.42 2b95A11 MET 56 HE3 -0.03 0.01 -0.10 -0.04 2.10 1.93 2b95A11 HIS 57 H 0.18 0.40 -0.04 -0.55 8.41 8.41 2b95A11 HIS 57 HA -0.01 0.01 0.32 -0.75 4.63 4.21 2b95A11 HIS 57 HB2 0.11 0.03 0.12 -0.04 3.26 3.49 2b95A11 HIS 57 HB3 0.06 0.09 0.02 -0.04 3.20 3.32 2b95A11 HIS 57 HD2 0.06 0.03 -0.05 -0.04 6.97 6.96 2b95A11 HIS 57 HE1 0.15 -0.05 0.01 -0.04 7.75 7.82 2b95A11 SER 58 H 0.07 0.15 -0.69 -0.55 8.46 7.44 2b95A11 SER 58 HA -0.11 0.08 0.45 -0.75 4.49 4.15 2b95A11 SER 58 HB2 0.02 0.20 0.10 -0.04 3.95 4.23 2b95A11 SER 58 HB3 0.02 0.03 -0.06 -0.04 3.93 3.87 2b95A11 PHE 59 H 0.10 0.34 -0.39 -0.55 8.34 7.84 2b95A11 PHE 59 HA -0.08 0.03 0.51 -0.75 4.62 4.32 2b95A11 PHE 59 HB2 -0.08 0.12 0.19 -0.04 3.15 3.33 2b95A11 PHE 59 HB3 -0.12 0.10 0.32 -0.04 3.06 3.31 2b95A11 PHE 59 HD2 -0.09 -0.00 0.03 -0.04 7.28 7.18 2b95A11 PHE 59 HE2 -0.05 0.04 -0.00 -0.04 7.38 7.33 2b95A11 PHE 59 HZ -0.04 -0.02 -0.08 -0.04 7.32 7.13 2b95A11 ILE 60 H -0.22 0.55 0.02 -0.55 8.25 8.06 2b95A11 ILE 60 HA -0.60 0.01 0.38 -0.75 4.18 3.21 2b95A11 ILE 60 HB -0.43 0.08 0.04 -0.04 1.89 1.55 2b95A11 ILE 60 HG12 -0.60 0.13 0.00 -0.04 1.49 0.99 2b95A11 ILE 60 HG13 -1.97 -0.02 -0.12 -0.04 1.21 -0.93 2b95A11 ILE 60 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.66 2b95A11 ILE 60 HD13 -0.39 -0.01 -0.10 -0.04 0.88 0.34 2b95A11 LEU 61 H -0.19 0.41 -0.30 -0.55 8.37 7.75 2b95A11 LEU 61 HA -0.09 0.01 0.34 -0.75 4.35 3.85 2b95A11 LEU 61 HB2 -0.21 0.27 0.15 -0.04 1.64 1.81 2b95A11 LEU 61 HB3 -0.12 0.01 -0.06 -0.04 1.64 1.43 2b95A11 LEU 61 HG -0.08 -0.03 0.04 -0.04 1.64 1.53 2b95A11 LEU 61 HD13 -0.03 0.01 -0.01 -0.04 0.93 0.86 2b95A11 LEU 61 HD23 -0.27 -0.00 -0.01 -0.04 0.89 0.56 2b95A11 LYS 62 H -0.15 0.27 -0.74 -0.55 8.42 7.24 2b95A11 LYS 62 HA -0.06 0.06 0.54 -0.75 4.32 4.10 2b95A11 LYS 62 HB2 -0.02 0.25 0.22 -0.04 1.87 2.28 2b95A11 LYS 62 HB3 -0.04 0.08 0.25 -0.04 1.79 2.03 2b95A11 LYS 62 HG2 0.03 -0.04 0.00 -0.04 1.46 1.42 2b95A11 LYS 62 HG3 -0.02 -0.06 -0.07 -0.04 1.46 1.27 2b95A11 LYS 62 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2b95A11 LYS 62 HD3 -0.02 0.01 0.04 -0.04 1.68 1.67 2b95A11 LYS 62 HE2 -0.00 0.08 0.00 -0.04 2.99 3.04 2b95A11 LYS 62 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2b95A11 ALA 63 H -0.28 0.57 0.11 -0.55 8.40 8.25 2b95A11 ALA 63 HA -0.11 0.05 0.51 -0.75 4.34 4.04 2b95A11 ALA 63 HB3 -0.31 0.02 0.10 -0.04 1.41 1.19 2b95A11 ARG 64 H -0.17 0.75 -0.06 -0.55 8.46 8.43 2b95A11 ARG 64 HA -0.08 -0.04 0.37 -0.75 4.34 3.84 2b95A11 ARG 64 HB2 -0.09 0.12 0.07 -0.04 1.90 1.97 2b95A11 ARG 64 HB3 -0.06 0.07 -0.01 -0.04 1.80 1.76 2b95A11 ARG 64 HG2 -0.03 -0.05 0.08 -0.04 1.67 1.63 2b95A11 ARG 64 HG3 -0.01 -0.04 0.00 -0.04 1.67 1.58 2b95A11 ARG 64 HD2 -0.02 0.06 -0.16 -0.04 3.22 3.05 2b95A11 ARG 64 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2b95A11 SER 65 H -0.07 0.29 -0.61 -0.55 8.46 7.52 2b95A11 SER 65 HA -0.04 0.07 0.52 -0.75 4.49 4.29 2b95A11 SER 65 HB2 -0.05 0.31 0.19 -0.04 3.95 4.36 2b95A11 SER 65 HB3 -0.04 0.00 -0.01 -0.04 3.93 3.85 2b95A11 THR 66 H -0.06 0.24 -0.31 -0.55 8.28 7.61 2b95A11 THR 66 HA -0.03 0.11 0.61 -0.75 4.39 4.33 2b95A11 THR 66 HB -0.04 -0.02 0.04 -0.04 4.32 4.25 2b95A11 THR 66 HG23 -0.02 -0.01 0.03 -0.04 1.22 1.18 2b95A11 VAL 67 H -0.06 0.76 0.12 -0.55 8.24 8.52 2b95A11 VAL 67 HA -0.04 -0.00 0.37 -0.75 4.13 3.70 2b95A11 VAL 67 HB -0.05 0.08 0.02 -0.04 2.12 2.13 2b95A11 VAL 67 HG13 -0.05 -0.03 -0.10 -0.04 0.97 0.75 2b95A11 VAL 67 HG23 -0.08 -0.01 -0.02 -0.04 0.95 0.80 2b95A11 ARG 68 H -0.04 0.27 -0.51 -0.55 8.46 7.63 2b95A11 ARG 68 HA -0.02 0.08 0.31 -0.75 4.34 3.96 2b95A11 ARG 68 HB2 -0.02 0.13 -0.01 -0.04 1.90 1.95 2b95A11 ARG 68 HB3 -0.02 -0.02 0.01 -0.04 1.80 1.73 2b95A11 ARG 68 HG2 -0.03 0.19 0.11 -0.04 1.67 1.91 2b95A11 ARG 68 HG3 -0.02 -0.06 0.05 -0.04 1.67 1.60 2b95A11 ARG 68 HD2 -0.02 -0.06 -0.01 -0.04 3.22 3.09 2b95A11 ARG 68 HD3 -0.01 -0.07 0.04 -0.04 3.22 3.14 2b95A11 ASP 69 H -0.02 0.39 -0.60 -0.55 8.40 7.62 2b95A11 ASP 69 HA -0.02 0.04 0.45 -0.75 4.63 4.35 2b95A11 ASP 69 HB2 -0.02 0.14 0.19 -0.04 2.71 2.97 2b95A11 ASP 69 HB3 -0.02 -0.06 -0.04 -0.04 2.70 2.55 2b95A11 ILE 70 H -0.02 0.27 -0.12 -0.55 8.25 7.83 2b95A11 ILE 70 HA -0.02 -0.03 0.40 -0.75 4.18 3.79 2b95A11 ILE 70 HB -0.03 0.10 0.14 -0.04 1.89 2.06 2b95A11 ILE 70 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 2b95A11 ILE 70 HG13 -0.03 0.11 0.09 -0.04 1.21 1.33 2b95A11 ILE 70 HG23 -0.02 -0.03 -0.06 -0.04 0.93 0.78 2b95A11 ILE 70 HD13 -0.03 -0.03 0.00 -0.04 0.88 0.77 2b95A11 ASP 71 H -0.02 0.43 -0.16 -0.55 8.40 8.10 2b95A11 ASP 71 HA -0.01 0.16 0.66 -0.75 4.63 4.68 2b95A11 ASP 71 HB2 -0.02 -0.07 -0.18 -0.04 2.71 2.40 2b95A11 ASP 71 HB3 -0.01 -0.06 -0.12 -0.04 2.70 2.47 2b95A11 PRO 72 HA -0.01 0.16 0.47 -0.51 4.44 4.55 2b95A11 PRO 72 HB2 -0.01 0.01 0.01 -0.04 2.28 2.24 2b95A11 PRO 72 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 2b95A11 PRO 72 HG2 -0.01 -0.06 0.15 -0.04 2.03 2.08 2b95A11 PRO 72 HG3 -0.01 0.04 0.10 -0.04 2.03 2.12 2b95A11 PRO 72 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 2b95A11 PRO 72 HD3 -0.01 0.18 0.16 -0.04 3.65 3.94 2b95A11 GLN 73 H -0.01 0.14 -0.04 -0.55 8.47 8.02 2b95A11 GLN 73 HA -0.01 0.21 0.96 -0.75 4.36 4.76 2b95A11 GLN 73 HB2 -0.01 -0.03 0.15 -0.04 2.15 2.22 2b95A11 GLN 73 HB3 -0.01 0.02 0.02 -0.04 2.02 2.01 2b95A11 GLN 73 HG2 -0.01 0.10 -0.12 -0.04 2.40 2.33 2b95A11 GLN 73 HG3 -0.01 -0.08 -0.17 -0.04 2.39 2.10 2b95A11 GLN 73 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2b95A11 GLN 73 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.62 2b95A11 ASN 74 H -0.01 0.30 0.07 -0.55 8.53 8.34 2b95A11 ASN 74 HA -0.01 0.14 0.60 -0.75 4.76 4.74 2b95A11 ASN 74 HB2 -0.03 -0.11 -0.02 -0.04 2.88 2.68 2b95A11 ASN 74 HB3 -0.02 0.07 -0.13 -0.04 2.79 2.68 2b95A11 ASN 74 HD21 -0.03 -0.07 -0.43 -0.04 7.03 6.46 2b95A11 ASN 74 HD22 -0.03 0.07 -0.38 -0.04 7.74 7.36 2b95A11 ASP 75 H -0.02 0.21 0.06 -0.55 8.40 8.10 2b95A11 ASP 75 HA -0.02 0.06 0.53 -0.75 4.63 4.46 2b95A11 ASP 75 HB2 -0.01 -0.05 -0.33 -0.04 2.71 2.28 2b95A11 ASP 75 HB3 -0.01 0.03 -0.13 -0.04 2.70 2.56 2b95A11 LEU 76 H -0.02 0.16 0.10 -0.55 8.37 8.05 2b95A11 LEU 76 HA -0.07 0.05 0.58 -0.75 4.35 4.15 2b95A11 LEU 76 HB2 -0.04 0.02 0.12 -0.04 1.64 1.70 2b95A11 LEU 76 HB3 -0.07 -0.01 -0.07 -0.04 1.64 1.44 2b95A11 LEU 76 HG -0.12 0.01 -0.06 -0.04 1.64 1.42 2b95A11 LEU 76 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.76 2b95A11 LEU 76 HD23 -0.06 0.01 -0.07 -0.04 0.89 0.73 2b95A11 THR 77 H -0.10 0.11 0.25 -0.55 8.28 7.99 2b95A11 THR 77 HA 0.06 0.21 0.77 -0.75 4.39 4.67 2b95A11 THR 77 HB 0.18 -0.00 0.07 -0.04 4.32 4.53 2b95A11 THR 77 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 2b95A11 PHE 78 H -0.22 0.10 0.16 -0.55 8.34 7.82 2b95A11 PHE 78 HA 0.04 0.05 0.51 -0.75 4.62 4.46 2b95A11 PHE 78 HB2 0.04 -0.06 -0.05 -0.04 3.15 3.04 2b95A11 PHE 78 HB3 0.03 0.23 -0.18 -0.04 3.06 3.10 2b95A11 PHE 78 HD2 0.03 -0.02 -0.32 -0.04 7.28 6.92 2b95A11 PHE 78 HE2 0.02 0.01 -0.03 -0.04 7.38 7.33 2b95A11 PHE 78 HZ 0.01 0.03 -0.01 -0.04 7.32 7.31 2b95A11 LEU 79 H 0.19 0.59 0.13 -0.55 8.37 8.73 2b95A11 LEU 79 HA -0.01 0.15 1.02 -0.75 4.35 4.75 2b95A11 LEU 79 HB2 0.06 0.23 0.26 -0.04 1.64 2.15 2b95A11 LEU 79 HB3 0.36 -0.02 0.08 -0.04 1.64 2.02 2b95A11 LEU 79 HG -0.05 0.03 0.02 -0.04 1.64 1.60 2b95A11 LEU 79 HD13 -0.15 0.05 -0.21 -0.04 0.93 0.58 2b95A11 LEU 79 HD23 -0.70 -0.01 -0.03 -0.04 0.89 0.11 2b95A11 ARG 80 H 0.17 0.24 0.09 -0.55 8.46 8.39 2b95A11 ARG 80 HA 0.16 0.13 0.89 -0.75 4.34 4.76 2b95A11 ARG 80 HB2 0.34 0.03 0.09 -0.04 1.90 2.33 2b95A11 ARG 80 HB3 0.14 -0.00 -0.08 -0.04 1.80 1.82 2b95A11 ARG 80 HG2 0.15 -0.02 -0.07 -0.04 1.67 1.68 2b95A11 ARG 80 HG3 0.26 0.00 -0.13 -0.04 1.67 1.76 2b95A11 ARG 80 HD2 0.08 0.00 -0.08 -0.04 3.22 3.19 2b95A11 ARG 80 HD3 0.04 0.01 -0.10 -0.04 3.22 3.12 2b95A11 ILE 81 H 0.05 0.31 0.09 -0.55 8.25 8.16 2b95A11 ILE 81 HA 0.03 0.19 0.96 -0.75 4.18 4.60 2b95A11 ILE 81 HB -0.08 -0.01 0.22 -0.04 1.89 1.97 2b95A11 ILE 81 HG12 0.05 0.05 -0.25 -0.04 1.49 1.30 2b95A11 ILE 81 HG13 0.00 0.03 -0.23 -0.04 1.21 0.97 2b95A11 ILE 81 HG23 -0.07 0.02 -0.06 -0.04 0.93 0.78 2b95A11 ILE 81 HD13 -0.57 -0.00 -0.03 -0.04 0.88 0.24 2b95A11 ARG 82 H 0.03 0.19 -0.00 -0.55 8.46 8.12 2b95A11 ARG 82 HA 0.01 -0.03 0.47 -0.75 4.34 4.04 2b95A11 ARG 82 HB2 0.03 -0.02 0.09 -0.04 1.90 1.96 2b95A11 ARG 82 HB3 0.02 0.03 0.08 -0.04 1.80 1.89 2b95A11 ARG 82 HG2 0.01 0.02 -0.03 -0.04 1.67 1.64 2b95A11 ARG 82 HG3 0.01 0.10 0.04 -0.04 1.67 1.78 2b95A11 ARG 82 HD2 0.01 -0.11 0.05 -0.04 3.22 3.13 2b95A11 ARG 82 HD3 0.02 -0.02 0.01 -0.04 3.22 3.19 2b95A11 SER 83 H 0.00 0.10 0.15 -0.55 8.46 8.16 2b95A11 SER 83 HA -0.01 0.22 0.86 -0.75 4.49 4.81 2b95A11 SER 83 HB2 -0.01 -0.20 0.15 -0.04 3.95 3.85 2b95A11 SER 83 HB3 -0.02 -0.02 0.17 -0.04 3.93 4.02 2b95A11 LYS 84 H -0.01 0.06 0.18 -0.55 8.42 8.10 2b95A11 LYS 84 HA 0.00 0.23 0.81 -0.75 4.32 4.61 2b95A11 LYS 84 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.90 2b95A11 LYS 84 HB3 0.00 0.05 0.03 -0.04 1.79 1.83 2b95A11 LYS 84 HG2 -0.00 0.06 -0.10 -0.04 1.46 1.38 2b95A11 LYS 84 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.36 2b95A11 LYS 84 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2b95A11 LYS 84 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2b95A11 LYS 84 HE2 -0.00 0.01 -0.04 -0.04 2.99 2.92 2b95A11 LYS 84 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 2b95A11 LYS 85 H 0.00 -0.04 0.14 -0.55 8.42 7.97 2b95A11 LYS 85 HA 0.01 0.14 0.54 -0.75 4.32 4.26 2b95A11 LYS 85 HB2 0.00 -0.06 0.18 -0.04 1.87 1.95 2b95A11 LYS 85 HB3 0.02 0.04 -0.00 -0.04 1.79 1.80 2b95A11 LYS 85 HG2 0.01 0.03 0.05 -0.04 1.46 1.50 2b95A11 LYS 85 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2b95A11 LYS 85 HD2 0.02 0.03 -0.06 -0.04 1.69 1.63 2b95A11 LYS 85 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2b95A11 LYS 85 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2b95A11 LYS 85 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 2b95A11 ASN 86 H 0.01 0.09 0.03 -0.55 8.53 8.11 2b95A11 ASN 86 HA 0.02 0.19 0.45 -0.75 4.76 4.66 2b95A11 ASN 86 HB2 0.03 0.14 -0.19 -0.04 2.88 2.82 2b95A11 ASN 86 HB3 0.04 -0.08 -0.15 -0.04 2.79 2.56 2b95A11 ASN 86 HD21 0.02 0.06 -0.22 -0.04 7.03 6.85 2b95A11 ASN 86 HD22 0.02 -0.16 -0.11 -0.04 7.74 7.45 2b95A11 GLU 87 H 0.02 0.51 0.13 -0.55 8.60 8.71 2b95A11 GLU 87 HA 0.01 0.19 1.01 -0.75 4.29 4.75 2b95A11 GLU 87 HB2 0.02 -0.02 -0.06 -0.04 2.09 1.99 2b95A11 GLU 87 HB3 0.01 -0.09 0.00 -0.04 1.99 1.87 2b95A11 GLU 87 HG2 0.01 -0.05 -0.24 -0.04 2.34 2.03 2b95A11 GLU 87 HG3 0.02 0.11 0.17 -0.04 2.34 2.59 2b95A11 ILE 88 H 0.01 0.29 0.16 -0.55 8.25 8.16 2b95A11 ILE 88 HA 0.05 0.41 1.10 -0.75 4.18 4.99 2b95A11 ILE 88 HB 0.00 0.00 0.10 -0.04 1.89 1.95 2b95A11 ILE 88 HG12 0.23 -0.01 -0.12 -0.04 1.49 1.55 2b95A11 ILE 88 HG13 0.09 0.03 -0.32 -0.04 1.21 0.97 2b95A11 ILE 88 HG23 0.11 0.00 -0.16 -0.04 0.93 0.84 2b95A11 ILE 88 HD13 0.05 -0.01 -0.24 -0.04 0.88 0.64 2b95A11 MET 89 H 0.06 0.50 0.29 -0.55 8.47 8.77 2b95A11 MET 89 HA 0.10 0.11 0.75 -0.75 4.52 4.73 2b95A11 MET 89 HB2 0.06 -0.08 0.13 -0.04 2.15 2.23 2b95A11 MET 89 HB3 0.08 -0.01 -0.02 -0.04 2.03 2.04 2b95A11 MET 89 HG2 0.05 -0.03 -0.09 -0.04 2.63 2.51 2b95A11 MET 89 HG3 0.03 0.10 -0.03 -0.04 2.56 2.62 2b95A11 MET 89 HE3 0.00 -0.00 -0.05 -0.04 2.10 2.01 2b95A11 VAL 90 H 0.17 0.34 0.14 -0.55 8.24 8.34 2b95A11 VAL 90 HA 0.15 0.38 0.90 -0.75 4.13 4.80 2b95A11 VAL 90 HB 0.31 0.03 0.20 -0.04 2.12 2.62 2b95A11 VAL 90 HG13 0.09 -0.01 -0.12 -0.04 0.97 0.90 2b95A11 VAL 90 HG23 0.10 0.01 -0.32 -0.04 0.95 0.69 2b95A11 ALA 91 H 0.17 0.31 0.18 -0.55 8.40 8.51 2b95A11 ALA 91 HA 0.16 0.10 0.97 -0.75 4.34 4.82 2b95A11 ALA 91 HB3 0.18 0.08 0.12 -0.04 1.41 1.76 2b95A11 PRO 92 HA 0.35 0.02 0.49 -0.51 4.44 4.79 2b95A11 PRO 92 HB2 0.04 0.10 -0.01 -0.04 2.28 2.37 2b95A11 PRO 92 HB3 0.27 -0.03 0.06 -0.04 2.02 2.28 2b95A11 PRO 92 HG2 0.06 0.08 0.11 -0.04 2.03 2.25 2b95A11 PRO 92 HG3 0.07 0.12 -0.02 -0.04 2.03 2.16 2b95A11 PRO 92 HD2 0.13 0.31 -0.16 -0.04 3.68 3.92 2b95A11 PRO 92 HD3 0.10 0.04 -0.03 -0.04 3.65 3.72 2b95A11 ASP 93 H -0.35 0.36 0.31 -0.55 8.40 8.17 2b95A11 ASP 93 HA -0.22 0.25 0.90 -0.75 4.63 4.80 2b95A11 ASP 93 HB2 -0.55 0.06 -0.02 -0.04 2.71 2.16 2b95A11 ASP 93 HB3 -1.43 -0.31 0.09 -0.04 2.70 1.01 2b95A11 LYS 94 H -0.41 0.09 0.15 -0.55 8.42 7.69 2b95A11 LYS 94 HA -0.11 0.14 0.40 -0.75 4.32 4.00 2b95A11 LYS 94 HB2 -0.05 -0.08 0.19 -0.04 1.87 1.89 2b95A11 LYS 94 HB3 0.01 0.02 0.01 -0.04 1.79 1.78 2b95A11 LYS 94 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 2b95A11 LYS 94 HG3 -0.04 0.05 0.08 -0.04 1.46 1.51 2b95A11 LYS 94 HD2 0.02 -0.03 0.05 -0.04 1.69 1.69 2b95A11 LYS 94 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 2b95A11 LYS 94 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 2b95A11 LYS 94 HE3 0.01 0.03 0.02 -0.04 2.99 3.00 2b95A11 ASP 95 H -0.26 -0.09 -0.05 -0.55 8.40 7.45 2b95A11 ASP 95 HA -0.14 0.27 0.60 -0.75 4.63 4.60 2b95A11 ASP 95 HB2 0.07 -0.08 -0.03 -0.04 2.71 2.62 2b95A11 ASP 95 HB3 0.00 -0.07 0.22 -0.04 2.70 2.80 2b95A11 TYR 96 H -0.56 0.00 -0.02 -0.55 8.29 7.16 2b95A11 TYR 96 HA -0.28 0.20 0.74 -0.75 4.56 4.46 2b95A11 TYR 96 HB2 -0.05 0.14 0.05 -0.04 3.06 3.17 2b95A11 TYR 96 HB3 -0.08 -0.03 -0.12 -0.04 2.98 2.70 2b95A11 TYR 96 HD2 -0.03 0.04 -0.26 -0.04 7.15 6.86 2b95A11 TYR 96 HE2 -0.01 0.04 -0.05 -0.04 6.85 6.79 2b95A11 PHE 97 H 0.22 0.74 0.31 -0.55 8.34 9.06 2b95A11 PHE 97 HA 0.02 0.23 1.04 -0.75 4.62 5.15 2b95A11 PHE 97 HB2 0.10 -0.03 0.08 -0.04 3.15 3.26 2b95A11 PHE 97 HB3 0.10 0.06 -0.08 -0.04 3.06 3.11 2b95A11 PHE 97 HD2 0.05 0.10 -0.19 -0.04 7.28 7.20 2b95A11 PHE 97 HE2 0.10 0.03 -0.10 -0.04 7.38 7.36 2b95A11 PHE 97 HZ 0.04 0.03 -0.10 -0.04 7.32 7.25 2b95A11 LEU 98 H 0.20 0.33 0.19 -0.55 8.37 8.55 2b95A11 LEU 98 HA 0.21 0.10 0.74 -0.75 4.35 4.64 2b95A11 LEU 98 HB2 0.15 -0.01 0.08 -0.04 1.64 1.82 2b95A11 LEU 98 HB3 0.12 0.00 -0.01 -0.04 1.64 1.71 2b95A11 LEU 98 HG 0.15 0.01 0.03 -0.04 1.64 1.79 2b95A11 LEU 98 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 2b95A11 LEU 98 HD23 0.08 0.01 -0.16 -0.04 0.89 0.78 2b95A11 ILE 99 H 0.12 0.35 0.31 -0.55 8.25 8.48 2b95A11 ILE 99 HA 0.12 0.50 1.09 -0.75 4.18 5.13 2b95A11 ILE 99 HB 0.11 -0.10 0.31 -0.04 1.89 2.16 2b95A11 ILE 99 HG12 0.15 -0.05 -0.12 -0.04 1.49 1.43 2b95A11 ILE 99 HG13 0.15 0.16 -0.30 -0.04 1.21 1.18 2b95A11 ILE 99 HG23 0.13 -0.00 -0.11 -0.04 0.93 0.90 2b95A11 ILE 99 HD13 0.17 -0.03 -0.19 -0.04 0.88 0.79 2b95A11 VAL 100 H 0.08 0.40 0.20 -0.55 8.24 8.36 2b95A11 VAL 100 HA 0.04 0.13 0.98 -0.75 4.13 4.52 2b95A11 VAL 100 HB 0.04 -0.06 0.17 -0.04 2.12 2.23 2b95A11 VAL 100 HG13 0.02 0.02 -0.14 -0.04 0.97 0.84 2b95A11 VAL 100 HG23 0.04 0.02 -0.14 -0.04 0.95 0.83 2b95A11 ILE 101 H 0.03 0.27 0.19 -0.55 8.25 8.19 2b95A11 ILE 101 HA 0.05 0.32 1.06 -0.75 4.18 4.86 2b95A11 ILE 101 HB 0.01 -0.05 0.22 -0.04 1.89 2.03 2b95A11 ILE 101 HG12 0.12 -0.01 -0.16 -0.04 1.49 1.40 2b95A11 ILE 101 HG13 0.05 0.00 -0.11 -0.04 1.21 1.12 2b95A11 ILE 101 HG23 0.04 0.01 -0.11 -0.04 0.93 0.82 2b95A11 ILE 101 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 2b95A11 GLN 102 H 0.03 0.54 0.32 -0.55 8.47 8.81 2b95A11 GLN 102 HA 0.01 0.11 0.69 -0.75 4.36 4.41 2b95A11 GLN 102 HB2 0.01 0.01 -0.22 -0.04 2.15 1.90 2b95A11 GLN 102 HB3 0.01 -0.01 -0.24 -0.04 2.02 1.73 2b95A11 GLN 102 HG2 0.02 -0.06 -0.21 -0.04 2.40 2.11 2b95A11 GLN 102 HG3 0.01 0.32 -0.26 -0.04 2.39 2.41 2b95A11 GLN 102 HE21 0.01 -0.02 -0.16 -0.04 6.97 6.76 2b95A11 GLN 102 HE22 0.00 -0.02 -0.12 -0.04 7.69 7.51 2b95A11 ASN 103 H 0.01 0.42 0.25 -0.55 8.53 8.66 2b95A11 ASN 103 HA 0.01 0.05 0.44 -0.75 4.76 4.50 2b95A11 ASN 103 HB2 0.00 -0.04 0.20 -0.04 2.88 3.00 2b95A11 ASN 103 HB3 0.01 0.14 0.07 -0.04 2.79 2.96 2b95A11 ASN 103 HD21 0.00 -0.00 0.14 -0.04 7.03 7.13 2b95A11 ASN 103 HD22 0.00 -0.02 0.05 -0.04 7.74 7.73 2b95A11 PRO 104 HA 0.01 -0.01 0.45 -0.51 4.44 4.38 2b95A11 PRO 104 HB2 0.01 -0.02 -0.08 -0.04 2.28 2.15 2b95A11 PRO 104 HB3 0.01 0.05 0.03 -0.04 2.02 2.07 2b95A11 PRO 104 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 2b95A11 PRO 104 HG3 0.01 0.15 0.02 -0.04 2.03 2.17 2b95A11 PRO 104 HD2 0.01 0.09 0.24 -0.04 3.68 3.97 2b95A11 PRO 104 HD3 0.01 0.17 0.14 -0.04 3.65 3.93 2b95A11 THR 105 H 0.01 0.01 0.16 -0.55 8.28 7.91 2b95A11 THR 105 HA 0.00 0.26 0.83 -0.75 4.39 4.74 2b95A11 THR 105 HB 0.00 0.01 -0.01 -0.04 4.32 4.29 2b95A11 THR 105 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 2b95A11 GLU 106 H 0.01 -0.03 0.04 -0.55 8.60 8.07 2b95A11 GLU 106 HA 0.01 0.03 0.17 -0.75 4.29 3.74 2b95A11 GLU 106 HB2 0.01 -0.01 -0.12 -0.04 2.09 1.93 2b95A11 GLU 106 HB3 0.01 0.21 -0.32 -0.04 1.99 1.84 2b95A11 GLU 106 HG2 0.01 0.03 0.05 -0.04 2.34 2.39 2b95A11 GLU 106 HG3 0.01 -0.03 0.03 -0.04 2.34 2.30