============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 7 1.000 23.787 19.808 6.086 -99.200 -91.000 HIS 10 0.900 26.025 18.287 12.726 -99.200 -91.000 PHE 39 1.000 42.141 11.660 33.207 -99.200 -91.000 HIS 42 0.900 31.676 17.809 27.427 -99.200 -91.000 TYR 52 0.840 30.638 2.096 36.387 -99.200 -91.000 PHE 53 1.000 32.480 6.715 33.241 -99.200 -91.000 PHE 57 1.000 28.455 10.327 35.070 -99.200 -91.000 TYR 63 0.840 30.625 10.754 40.208 -99.200 -91.000 PHE 67 1.000 35.771 1.481 38.300 -99.200 -91.000 PHE 79 1.000 36.569 4.722 21.404 -99.200 -91.000 TYR 81 0.840 35.246 14.159 25.280 -99.200 -91.000 HIS 109 0.900 35.843 -7.795 17.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nn2B1 GLY 7 HA2 0.00 -0.14 -0.09 -0.51 4.01 3.27 2nn2B1 GLY 7 HA3 0.00 -0.05 0.14 -0.51 4.01 3.59 2nn2B1 PRO 8 HA 0.00 0.01 0.36 -0.51 4.44 4.30 2nn2B1 PRO 8 HB2 0.00 0.01 -0.06 -0.04 2.28 2.19 2nn2B1 PRO 8 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2nn2B1 PRO 8 HG2 0.00 0.01 0.10 -0.04 2.03 2.10 2nn2B1 PRO 8 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 2nn2B1 PRO 8 HD2 0.00 0.14 0.50 -0.04 3.68 4.28 2nn2B1 PRO 8 HD3 0.00 0.05 0.08 -0.04 3.65 3.74 2nn2B1 ILE 9 H 0.01 0.21 0.14 -0.55 8.25 8.05 2nn2B1 ILE 9 HA 0.00 0.16 0.82 -0.75 4.18 4.41 2nn2B1 ILE 9 HB -0.00 0.11 -0.12 -0.04 1.89 1.84 2nn2B1 ILE 9 HG12 -0.01 -0.00 -0.17 -0.04 1.49 1.27 2nn2B1 ILE 9 HG13 -0.01 0.04 -0.03 -0.04 1.21 1.17 2nn2B1 ILE 9 HG23 0.00 -0.02 0.04 -0.04 0.93 0.92 2nn2B1 ILE 9 HD13 -0.01 -0.01 -0.09 -0.04 0.88 0.73 2nn2B1 GLY 10 H 0.00 0.20 0.06 -0.55 8.43 8.14 2nn2B1 GLY 10 HA2 0.02 0.10 0.63 -0.51 4.01 4.25 2nn2B1 GLY 10 HA3 0.01 0.02 0.31 -0.51 4.01 3.84 2nn2B1 ILE 11 H 0.04 0.22 0.09 -0.55 8.25 8.05 2nn2B1 ILE 11 HA -0.05 0.15 0.60 -0.75 4.18 4.13 2nn2B1 ILE 11 HB 0.09 -0.04 0.15 -0.04 1.89 2.05 2nn2B1 ILE 11 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.33 2nn2B1 ILE 11 HG13 0.02 0.05 -0.03 -0.04 1.21 1.21 2nn2B1 ILE 11 HG23 -0.33 0.01 -0.12 -0.04 0.93 0.45 2nn2B1 ILE 11 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.84 2nn2B1 PRO 12 HA 0.08 0.03 0.53 -0.51 4.44 4.58 2nn2B1 PRO 12 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.17 2nn2B1 PRO 12 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 2nn2B1 PRO 12 HG2 -0.08 -0.01 0.12 -0.04 2.03 2.03 2nn2B1 PRO 12 HG3 -0.03 0.04 0.10 -0.04 2.03 2.10 2nn2B1 PRO 12 HD2 -0.09 0.04 0.28 -0.04 3.68 3.86 2nn2B1 PRO 12 HD3 -0.03 0.41 0.33 -0.04 3.65 4.32 2nn2B1 PHE 13 H 0.27 0.18 0.10 -0.55 8.34 8.33 2nn2B1 PHE 13 HA 0.01 0.23 0.81 -0.75 4.62 4.92 2nn2B1 PHE 13 HB2 -0.01 -0.03 0.23 -0.04 3.15 3.31 2nn2B1 PHE 13 HB3 0.04 -0.09 0.12 -0.04 3.06 3.09 2nn2B1 PHE 13 HD2 -0.02 -0.02 -0.01 -0.04 7.28 7.18 2nn2B1 PHE 13 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.33 2nn2B1 PHE 13 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.23 2nn2B1 PRO 14 HA 0.07 0.09 0.29 -0.51 4.44 4.38 2nn2B1 PRO 14 HB2 0.03 0.05 -0.00 -0.04 2.28 2.32 2nn2B1 PRO 14 HB3 0.02 0.06 0.08 -0.04 2.02 2.13 2nn2B1 PRO 14 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 2nn2B1 PRO 14 HG3 -0.01 0.09 0.04 -0.04 2.03 2.11 2nn2B1 PRO 14 HD2 -0.03 0.12 0.17 -0.04 3.68 3.90 2nn2B1 PRO 14 HD3 -0.05 0.25 -0.11 -0.04 3.65 3.70 2nn2B1 ASP 15 H 0.11 0.11 -0.24 -0.55 8.40 7.84 2nn2B1 ASP 15 HA 0.05 0.25 0.95 -0.75 4.63 5.12 2nn2B1 ASP 15 HB2 0.07 0.02 0.04 -0.04 2.71 2.80 2nn2B1 ASP 15 HB3 0.04 -0.00 0.13 -0.04 2.70 2.82 2nn2B1 HIS 16 H 0.21 0.46 -0.17 -0.55 8.41 8.37 2nn2B1 HIS 16 HA 0.02 0.04 0.33 -0.75 4.63 4.26 2nn2B1 HIS 16 HB2 0.04 -0.01 0.14 -0.04 3.26 3.40 2nn2B1 HIS 16 HB3 0.05 0.12 0.18 -0.04 3.20 3.51 2nn2B1 HIS 16 HD2 -0.02 0.02 -0.09 -0.04 6.97 6.84 2nn2B1 HIS 16 HE1 -0.08 0.03 -0.02 -0.04 7.75 7.64 2nn2B1 SER 17 H 0.05 0.21 -0.13 -0.55 8.46 8.04 2nn2B1 SER 17 HA -0.18 0.04 0.38 -0.75 4.49 3.98 2nn2B1 SER 17 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 2nn2B1 SER 17 HB3 0.02 0.01 0.11 -0.04 3.93 4.03 2nn2B1 SER 18 H -0.04 0.19 -0.35 -0.55 8.46 7.72 2nn2B1 SER 18 HA -0.05 0.10 0.46 -0.75 4.49 4.25 2nn2B1 SER 18 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 2nn2B1 SER 18 HB3 -0.01 0.03 0.03 -0.04 3.93 3.93 2nn2B1 ASP 19 H -0.07 0.40 -0.01 -0.55 8.40 8.17 2nn2B1 ASP 19 HA -0.04 0.04 0.65 -0.75 4.63 4.52 2nn2B1 ASP 19 HB2 -0.13 0.15 0.23 -0.04 2.71 2.92 2nn2B1 ASP 19 HB3 -0.06 -0.03 -0.02 -0.04 2.70 2.55 2nn2B1 ILE 20 H -0.29 0.57 -0.03 -0.55 8.25 7.94 2nn2B1 ILE 20 HA -0.13 0.02 0.52 -0.75 4.18 3.84 2nn2B1 ILE 20 HB -0.23 0.13 0.18 -0.04 1.89 1.93 2nn2B1 ILE 20 HG12 -0.79 0.05 0.02 -0.04 1.49 0.73 2nn2B1 ILE 20 HG13 -0.25 -0.02 -0.00 -0.04 1.21 0.90 2nn2B1 ILE 20 HG23 -0.10 -0.01 -0.07 -0.04 0.93 0.71 2nn2B1 ILE 20 HD13 -0.05 -0.01 0.01 -0.04 0.88 0.79 2nn2B1 LEU 21 H -0.10 0.48 -0.07 -0.55 8.37 8.13 2nn2B1 LEU 21 HA -0.05 -0.02 0.38 -0.75 4.35 3.90 2nn2B1 LEU 21 HB2 -0.08 0.06 0.15 -0.04 1.64 1.73 2nn2B1 LEU 21 HB3 -0.05 0.07 0.09 -0.04 1.64 1.71 2nn2B1 LEU 21 HG -0.02 0.25 -0.01 -0.04 1.64 1.82 2nn2B1 LEU 21 HD13 -0.16 0.03 0.09 -0.04 0.93 0.85 2nn2B1 LEU 21 HD23 -0.10 -0.01 -0.24 -0.04 0.89 0.49 2nn2B1 SER 22 H -0.03 0.46 -0.21 -0.55 8.46 8.13 2nn2B1 SER 22 HA 0.01 0.06 0.54 -0.75 4.49 4.35 2nn2B1 SER 22 HB2 -0.01 0.14 0.22 -0.04 3.95 4.25 2nn2B1 SER 22 HB3 -0.02 0.07 0.15 -0.04 3.93 4.09 2nn2B1 GLY 23 H -0.03 0.48 -0.21 -0.55 8.43 8.13 2nn2B1 GLY 23 HA2 -0.00 0.00 0.56 -0.51 4.01 4.06 2nn2B1 GLY 23 HA3 -0.02 0.05 0.34 -0.51 4.01 3.87 2nn2B1 LEU 24 H -0.00 0.60 0.00 -0.55 8.37 8.42 2nn2B1 LEU 24 HA 0.02 -0.01 0.49 -0.75 4.35 4.10 2nn2B1 LEU 24 HB2 0.06 0.15 0.19 -0.04 1.64 1.99 2nn2B1 LEU 24 HB3 0.06 -0.09 0.07 -0.04 1.64 1.64 2nn2B1 LEU 24 HG -0.08 0.21 0.04 -0.04 1.64 1.77 2nn2B1 LEU 24 HD13 -0.15 -0.03 -0.05 -0.04 0.93 0.66 2nn2B1 LEU 24 HD23 -0.28 -0.03 0.00 -0.04 0.89 0.55 2nn2B1 ASN 25 H 0.10 0.61 -0.16 -0.55 8.53 8.53 2nn2B1 ASN 25 HA -0.11 -0.02 0.42 -0.75 4.76 4.30 2nn2B1 ASN 25 HB2 0.14 0.28 0.20 -0.04 2.88 3.45 2nn2B1 ASN 25 HB3 0.04 0.06 0.18 -0.04 2.79 3.02 2nn2B1 ASN 25 HD21 0.02 -0.07 -0.04 -0.04 7.03 6.89 2nn2B1 ASN 25 HD22 0.02 0.02 -0.01 -0.04 7.74 7.73 2nn2B1 GLU 26 H 0.01 0.51 -0.10 -0.55 8.60 8.47 2nn2B1 GLU 26 HA -0.02 -0.01 0.49 -0.75 4.29 4.00 2nn2B1 GLU 26 HB2 0.00 0.13 0.20 -0.04 2.09 2.38 2nn2B1 GLU 26 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 2nn2B1 GLU 26 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 2nn2B1 GLU 26 HG3 -0.00 0.26 0.12 -0.04 2.34 2.67 2nn2B1 GLN 27 H 0.03 0.52 -0.20 -0.55 8.47 8.28 2nn2B1 GLN 27 HA 0.01 -0.04 0.49 -0.75 4.36 4.06 2nn2B1 GLN 27 HB2 0.18 0.13 0.21 -0.04 2.15 2.63 2nn2B1 GLN 27 HB3 0.15 0.19 -0.02 -0.04 2.02 2.30 2nn2B1 GLN 27 HG2 0.06 -0.08 -0.07 -0.04 2.40 2.27 2nn2B1 GLN 27 HG3 0.04 0.02 0.03 -0.04 2.39 2.43 2nn2B1 GLN 27 HE21 0.00 -0.06 -0.07 -0.04 6.97 6.81 2nn2B1 GLN 27 HE22 0.02 -0.02 -0.07 -0.04 7.69 7.57 2nn2B1 ARG 28 H -0.03 0.56 -0.07 -0.55 8.46 8.37 2nn2B1 ARG 28 HA -0.18 0.00 0.40 -0.75 4.34 3.81 2nn2B1 ARG 28 HB2 -0.50 -0.11 0.10 -0.04 1.90 1.36 2nn2B1 ARG 28 HB3 -0.50 0.10 0.18 -0.04 1.80 1.54 2nn2B1 ARG 28 HG2 -0.24 0.04 -0.69 -0.04 1.67 0.75 2nn2B1 ARG 28 HG3 -0.25 0.20 0.03 -0.04 1.67 1.61 2nn2B1 ARG 28 HD2 -0.21 -0.06 -0.08 -0.04 3.22 2.83 2nn2B1 ARG 28 HD3 -1.23 -0.07 -0.02 -0.04 3.22 1.85 2nn2B1 THR 29 H -0.11 0.52 -0.13 -0.55 8.28 8.01 2nn2B1 THR 29 HA -0.09 0.01 0.46 -0.75 4.39 4.02 2nn2B1 THR 29 HB -0.05 0.06 0.18 -0.04 4.32 4.47 2nn2B1 THR 29 HG23 -0.04 -0.03 -0.04 -0.04 1.22 1.07 2nn2B1 GLN 30 H -0.05 0.37 -0.29 -0.55 8.47 7.96 2nn2B1 GLN 30 HA -0.04 0.12 0.78 -0.75 4.36 4.47 2nn2B1 GLN 30 HB2 -0.03 0.17 0.13 -0.04 2.15 2.38 2nn2B1 GLN 30 HB3 -0.03 -0.08 0.06 -0.04 2.02 1.93 2nn2B1 GLN 30 HG2 -0.02 -0.05 0.03 -0.04 2.40 2.32 2nn2B1 GLN 30 HG3 -0.03 -0.03 -0.11 -0.04 2.39 2.18 2nn2B1 GLN 30 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.86 2nn2B1 GLN 30 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2nn2B1 GLY 31 H -0.07 0.30 -0.23 -0.55 8.43 7.87 2nn2B1 GLY 31 HA2 -0.08 -0.01 0.30 -0.51 4.01 3.71 2nn2B1 GLY 31 HA3 -0.05 0.02 0.54 -0.51 4.01 4.02 2nn2B1 LEU 32 H -0.05 0.73 0.09 -0.55 8.37 8.59 2nn2B1 LEU 32 HA -0.02 0.12 0.80 -0.75 4.35 4.49 2nn2B1 LEU 32 HB2 -0.02 0.05 -0.09 -0.04 1.64 1.54 2nn2B1 LEU 32 HB3 -0.00 -0.02 0.09 -0.04 1.64 1.67 2nn2B1 LEU 32 HG 0.00 -0.03 -0.08 -0.04 1.64 1.49 2nn2B1 LEU 32 HD13 -0.01 -0.01 0.02 -0.04 0.93 0.89 2nn2B1 LEU 32 HD23 -0.00 -0.00 -0.04 -0.04 0.89 0.80 2nn2B1 LEU 33 H -0.01 0.16 0.13 -0.55 8.37 8.10 2nn2B1 LEU 33 HA 0.00 0.03 0.28 -0.75 4.35 3.90 2nn2B1 LEU 33 HB2 0.09 0.13 -0.09 -0.04 1.64 1.72 2nn2B1 LEU 33 HB3 0.07 -0.04 0.18 -0.04 1.64 1.81 2nn2B1 LEU 33 HG 0.02 -0.04 -0.12 -0.04 1.64 1.46 2nn2B1 LEU 33 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 2nn2B1 LEU 33 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2nn2B1 CYS 34 H -0.08 0.10 -0.66 -0.55 8.50 7.31 2nn2B1 CYS 34 HA -0.37 0.03 0.55 -0.75 4.58 4.03 2nn2B1 CYS 34 HB2 -0.12 0.01 -0.13 -0.04 2.97 2.68 2nn2B1 CYS 34 HB3 -0.18 0.02 -0.06 -0.04 2.97 2.71 2nn2B1 ASP 35 H -0.13 0.17 0.35 -0.55 8.40 8.25 2nn2B1 ASP 35 HA -0.04 0.22 0.79 -0.75 4.63 4.84 2nn2B1 ASP 35 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 2nn2B1 ASP 35 HB3 -0.03 0.04 0.00 -0.04 2.70 2.68 2nn2B1 VAL 36 H -0.09 0.38 0.17 -0.55 8.24 8.15 2nn2B1 VAL 36 HA 0.02 0.30 0.80 -0.75 4.13 4.50 2nn2B1 VAL 36 HB -0.17 -0.06 -0.20 -0.04 2.12 1.65 2nn2B1 VAL 36 HG13 -0.11 -0.02 -0.36 -0.04 0.97 0.44 2nn2B1 VAL 36 HG23 0.21 0.03 -0.11 -0.04 0.95 1.04 2nn2B1 VAL 37 H 0.08 0.75 0.34 -0.55 8.24 8.86 2nn2B1 VAL 37 HA 0.06 0.21 0.86 -0.75 4.13 4.51 2nn2B1 VAL 37 HB 0.05 -0.06 0.10 -0.04 2.12 2.18 2nn2B1 VAL 37 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 2nn2B1 VAL 37 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2nn2B1 ILE 38 H 0.13 0.59 0.18 -0.55 8.25 8.60 2nn2B1 ILE 38 HA 0.17 0.27 1.02 -0.75 4.18 4.89 2nn2B1 ILE 38 HB 0.01 0.02 0.11 -0.04 1.89 1.99 2nn2B1 ILE 38 HG12 0.00 0.03 -0.09 -0.04 1.49 1.39 2nn2B1 ILE 38 HG13 -0.05 -0.04 -0.07 -0.04 1.21 1.02 2nn2B1 ILE 38 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2nn2B1 ILE 38 HD13 0.18 0.00 -0.23 -0.04 0.88 0.80 2nn2B1 LEU 39 H 0.12 0.77 0.37 -0.55 8.37 9.09 2nn2B1 LEU 39 HA 0.18 0.39 0.94 -0.75 4.35 5.11 2nn2B1 LEU 39 HB2 0.08 -0.10 0.01 -0.04 1.64 1.59 2nn2B1 LEU 39 HB3 0.08 -0.05 -0.13 -0.04 1.64 1.49 2nn2B1 LEU 39 HG 0.08 0.01 -0.36 -0.04 1.64 1.34 2nn2B1 LEU 39 HD13 0.04 -0.01 -0.18 -0.04 0.93 0.74 2nn2B1 LEU 39 HD23 0.07 0.03 -0.24 -0.04 0.89 0.71 2nn2B1 VAL 40 H 0.20 0.83 0.19 -0.55 8.24 8.92 2nn2B1 VAL 40 HA 0.02 0.14 0.79 -0.75 4.13 4.32 2nn2B1 VAL 40 HB -0.09 0.01 -0.21 -0.04 2.12 1.78 2nn2B1 VAL 40 HG13 0.17 0.00 -0.03 -0.04 0.97 1.07 2nn2B1 VAL 40 HG23 -0.07 0.07 -0.03 -0.04 0.95 0.89 2nn2B1 GLU 41 H 0.03 0.21 0.11 -0.55 8.60 8.40 2nn2B1 GLU 41 HA 0.03 0.06 0.35 -0.75 4.29 3.98 2nn2B1 GLU 41 HB2 0.06 0.07 0.07 -0.04 2.09 2.25 2nn2B1 GLU 41 HB3 0.03 0.06 0.20 -0.04 1.99 2.24 2nn2B1 GLU 41 HG2 0.02 0.09 0.09 -0.04 2.34 2.50 2nn2B1 GLU 41 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 2nn2B1 GLY 42 H 0.04 0.06 -0.19 -0.55 8.43 7.80 2nn2B1 GLY 42 HA2 0.03 -0.00 0.23 -0.51 4.01 3.76 2nn2B1 GLY 42 HA3 0.03 0.08 0.37 -0.51 4.01 3.97 2nn2B1 ARG 43 H 0.10 0.57 -0.58 -0.55 8.46 8.00 2nn2B1 ARG 43 HA -0.01 0.15 0.94 -0.75 4.34 4.67 2nn2B1 ARG 43 HB2 0.20 0.10 0.15 -0.04 1.90 2.31 2nn2B1 ARG 43 HB3 -0.16 0.03 -0.04 -0.04 1.80 1.58 2nn2B1 ARG 43 HG2 -0.06 0.02 0.03 -0.04 1.67 1.62 2nn2B1 ARG 43 HG3 0.02 0.08 -0.05 -0.04 1.67 1.68 2nn2B1 ARG 43 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2nn2B1 ARG 43 HD3 0.09 -0.09 0.00 -0.04 3.22 3.18 2nn2B1 GLU 44 H -0.07 0.21 0.16 -0.55 8.60 8.35 2nn2B1 GLU 44 HA 0.14 0.16 0.65 -0.75 4.29 4.49 2nn2B1 GLU 44 HB2 0.02 -0.02 -0.03 -0.04 2.09 2.02 2nn2B1 GLU 44 HB3 -0.04 0.01 0.17 -0.04 1.99 2.09 2nn2B1 GLU 44 HG2 -0.02 0.04 -0.11 -0.04 2.34 2.21 2nn2B1 GLU 44 HG3 0.03 -0.01 -0.12 -0.04 2.34 2.20 2nn2B1 PHE 45 H 0.37 0.71 0.26 -0.55 8.34 9.13 2nn2B1 PHE 45 HA -0.02 0.25 0.88 -0.75 4.62 4.98 2nn2B1 PHE 45 HB2 0.02 -0.11 0.19 -0.04 3.15 3.20 2nn2B1 PHE 45 HB3 0.00 0.05 -0.01 -0.04 3.06 3.06 2nn2B1 PHE 45 HD2 0.02 0.12 -0.16 -0.04 7.28 7.22 2nn2B1 PHE 45 HE2 0.02 -0.02 -0.11 -0.04 7.38 7.23 2nn2B1 PHE 45 HZ 0.02 -0.03 -0.03 -0.04 7.32 7.23 2nn2B1 PRO 46 HA -0.01 0.13 0.78 -0.51 4.44 4.83 2nn2B1 PRO 46 HB2 -0.08 0.06 0.13 -0.04 2.28 2.34 2nn2B1 PRO 46 HB3 -0.06 0.03 0.09 -0.04 2.02 2.04 2nn2B1 PRO 46 HG2 -0.05 0.09 0.06 -0.04 2.03 2.09 2nn2B1 PRO 46 HG3 -0.03 -0.03 -0.00 -0.04 2.03 1.93 2nn2B1 PRO 46 HD2 -0.06 0.18 0.20 -0.04 3.68 3.96 2nn2B1 PRO 46 HD3 -0.05 0.20 -0.11 -0.04 3.65 3.65 2nn2B1 THR 47 H -0.07 0.69 0.40 -0.55 8.28 8.75 2nn2B1 THR 47 HA -0.12 0.17 0.73 -0.75 4.39 4.43 2nn2B1 THR 47 HB 0.08 0.13 -0.33 -0.04 4.32 4.16 2nn2B1 THR 47 HG23 -0.02 0.00 -0.18 -0.04 1.22 0.98 2nn2B1 HIS 48 H 0.24 0.24 0.16 -0.55 8.41 8.50 2nn2B1 HIS 48 HA -0.05 0.13 1.11 -0.75 4.63 5.06 2nn2B1 HIS 48 HB2 0.02 -0.11 0.17 -0.04 3.26 3.30 2nn2B1 HIS 48 HB3 -0.03 -0.02 0.09 -0.04 3.20 3.20 2nn2B1 HIS 48 HD2 0.00 0.11 0.07 -0.04 6.97 7.11 2nn2B1 HIS 48 HE1 0.07 0.20 0.04 -0.04 7.75 8.01 2nn2B1 ARG 49 H -0.18 0.24 0.12 -0.55 8.46 8.09 2nn2B1 ARG 49 HA -0.42 0.06 0.34 -0.75 4.34 3.58 2nn2B1 ARG 49 HB2 -1.56 0.07 0.05 -0.04 1.90 0.42 2nn2B1 ARG 49 HB3 -0.96 0.06 0.04 -0.04 1.80 0.90 2nn2B1 ARG 49 HG2 -0.23 -0.09 0.09 -0.04 1.67 1.40 2nn2B1 ARG 49 HG3 -0.23 0.03 -0.12 -0.04 1.67 1.31 2nn2B1 ARG 49 HD2 -0.14 0.04 -0.00 -0.04 3.22 3.07 2nn2B1 ARG 49 HD3 -0.43 0.06 0.01 -0.04 3.22 2.81 2nn2B1 SER 50 H -0.06 0.09 -0.12 -0.55 8.46 7.82 2nn2B1 SER 50 HA -0.02 0.14 0.47 -0.75 4.49 4.33 2nn2B1 SER 50 HB2 -0.03 0.06 -0.03 -0.04 3.95 3.91 2nn2B1 SER 50 HB3 -0.03 0.05 0.07 -0.04 3.93 3.98 2nn2B1 VAL 51 H -0.02 0.06 -0.22 -0.55 8.24 7.51 2nn2B1 VAL 51 HA -0.11 0.12 0.58 -0.75 4.13 3.97 2nn2B1 VAL 51 HB -0.09 0.00 0.09 -0.04 2.12 2.08 2nn2B1 VAL 51 HG13 -0.56 0.02 -0.13 -0.04 0.97 0.26 2nn2B1 VAL 51 HG23 -0.21 -0.00 0.01 -0.04 0.95 0.70 2nn2B1 LEU 52 H -0.03 0.45 -0.08 -0.55 8.37 8.16 2nn2B1 LEU 52 HA 0.00 0.06 0.48 -0.75 4.35 4.13 2nn2B1 LEU 52 HB2 -0.00 0.06 0.08 -0.04 1.64 1.74 2nn2B1 LEU 52 HB3 -0.30 -0.05 -0.05 -0.04 1.64 1.20 2nn2B1 LEU 52 HG -0.08 0.07 -0.01 -0.04 1.64 1.58 2nn2B1 LEU 52 HD13 -0.54 -0.01 -0.14 -0.04 0.93 0.20 2nn2B1 LEU 52 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.69 2nn2B1 ALA 53 H 0.12 0.65 -0.13 -0.55 8.40 8.49 2nn2B1 ALA 53 HA 0.18 0.02 0.41 -0.75 4.34 4.19 2nn2B1 ALA 53 HB3 0.14 0.02 0.03 -0.04 1.41 1.56 2nn2B1 ALA 54 H 0.02 0.38 -0.29 -0.55 8.40 7.96 2nn2B1 ALA 54 HA 0.02 0.02 0.50 -0.75 4.34 4.13 2nn2B1 ALA 54 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 2nn2B1 CYS 55 H 0.05 0.24 -0.47 -0.55 8.50 7.78 2nn2B1 CYS 55 HA 0.04 0.09 0.70 -0.75 4.58 4.66 2nn2B1 CYS 55 HB2 -0.06 0.05 0.05 -0.04 2.97 2.97 2nn2B1 CYS 55 HB3 0.06 0.05 0.17 -0.04 2.97 3.20 2nn2B1 SER 56 H 0.15 0.47 0.07 -0.55 8.46 8.61 2nn2B1 SER 56 HA 0.12 0.23 0.92 -0.75 4.49 5.01 2nn2B1 SER 56 HB2 0.24 -0.02 -0.08 -0.04 3.95 4.05 2nn2B1 SER 56 HB3 0.45 0.09 0.10 -0.04 3.93 4.53 2nn2B1 GLN 57 H 0.06 0.61 0.36 -0.55 8.47 8.95 2nn2B1 GLN 57 HA 0.04 0.11 0.58 -0.75 4.36 4.33 2nn2B1 GLN 57 HB2 0.03 0.04 0.17 -0.04 2.15 2.35 2nn2B1 GLN 57 HB3 0.03 0.01 0.19 -0.04 2.02 2.21 2nn2B1 GLN 57 HG2 0.01 -0.01 0.02 -0.04 2.40 2.38 2nn2B1 GLN 57 HG3 0.00 -0.03 -0.07 -0.04 2.39 2.25 2nn2B1 GLN 57 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 2nn2B1 GLN 57 HE22 -0.01 -0.03 0.02 -0.04 7.69 7.63 2nn2B1 TYR 58 H 0.07 0.47 -0.08 -0.55 8.29 8.20 2nn2B1 TYR 58 HA -0.13 0.06 0.46 -0.75 4.56 4.19 2nn2B1 TYR 58 HB2 -0.17 0.15 0.05 -0.04 3.06 3.04 2nn2B1 TYR 58 HB3 -0.36 -0.06 0.11 -0.04 2.98 2.63 2nn2B1 TYR 58 HD2 -0.55 -0.01 -0.07 -0.04 7.15 6.48 2nn2B1 TYR 58 HE2 -0.13 -0.01 -0.05 -0.04 6.85 6.62 2nn2B1 PHE 59 H -0.06 0.17 -0.19 -0.55 8.34 7.70 2nn2B1 PHE 59 HA -0.58 0.02 0.45 -0.75 4.62 3.76 2nn2B1 PHE 59 HB2 0.05 0.19 -0.17 -0.04 3.15 3.17 2nn2B1 PHE 59 HB3 0.08 -0.03 -0.18 -0.04 3.06 2.89 2nn2B1 PHE 59 HD2 -0.25 0.06 -0.04 -0.04 7.28 7.01 2nn2B1 PHE 59 HE2 0.03 0.00 -0.09 -0.04 7.38 7.28 2nn2B1 PHE 59 HZ 0.01 -0.03 -0.09 -0.04 7.32 7.18 2nn2B1 LYS 60 H 0.07 0.54 -0.20 -0.55 8.42 8.27 2nn2B1 LYS 60 HA 0.10 -0.02 0.51 -0.75 4.32 4.16 2nn2B1 LYS 60 HB2 0.06 0.28 0.22 -0.04 1.87 2.39 2nn2B1 LYS 60 HB3 0.01 0.08 0.20 -0.04 1.79 2.04 2nn2B1 LYS 60 HG2 0.01 -0.02 -0.18 -0.04 1.46 1.22 2nn2B1 LYS 60 HG3 0.04 -0.07 0.02 -0.04 1.46 1.41 2nn2B1 LYS 60 HD2 0.03 0.13 -0.03 -0.04 1.69 1.79 2nn2B1 LYS 60 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 2nn2B1 LYS 60 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2nn2B1 LYS 60 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 2nn2B1 LYS 61 H -0.13 0.49 -0.14 -0.55 8.42 8.09 2nn2B1 LYS 61 HA -0.07 0.04 0.40 -0.75 4.32 3.93 2nn2B1 LYS 61 HB2 -0.22 0.09 0.18 -0.04 1.87 1.88 2nn2B1 LYS 61 HB3 -0.12 -0.05 0.01 -0.04 1.79 1.59 2nn2B1 LYS 61 HG2 -0.05 -0.04 0.02 -0.04 1.46 1.35 2nn2B1 LYS 61 HG3 -0.05 0.13 0.09 -0.04 1.46 1.58 2nn2B1 LYS 61 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 2nn2B1 LYS 61 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.56 2nn2B1 LYS 61 HE2 -0.05 0.12 -0.06 -0.04 2.99 2.97 2nn2B1 LYS 61 HE3 -0.07 -0.01 0.02 -0.04 2.99 2.89 2nn2B1 LEU 62 H -0.48 0.58 -0.03 -0.55 8.37 7.90 2nn2B1 LEU 62 HA -0.30 0.00 0.43 -0.75 4.35 3.73 2nn2B1 LEU 62 HB2 -0.88 -0.00 0.08 -0.04 1.64 0.80 2nn2B1 LEU 62 HB3 -0.83 0.03 0.13 -0.04 1.64 0.93 2nn2B1 LEU 62 HG -0.65 0.05 -0.23 -0.04 1.64 0.77 2nn2B1 LEU 62 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.75 2nn2B1 LEU 62 HD23 -0.66 -0.02 -0.08 -0.04 0.89 0.09 2nn2B1 PHE 63 H -0.23 0.63 -0.15 -0.55 8.34 8.03 2nn2B1 PHE 63 HA -0.02 0.10 0.57 -0.75 4.62 4.50 2nn2B1 PHE 63 HB2 -0.02 0.09 0.06 -0.04 3.15 3.24 2nn2B1 PHE 63 HB3 -0.01 -0.07 0.07 -0.04 3.06 3.01 2nn2B1 PHE 63 HD2 -0.03 0.08 -0.05 -0.04 7.28 7.24 2nn2B1 PHE 63 HE2 -0.44 -0.02 -0.08 -0.04 7.38 6.80 2nn2B1 PHE 63 HZ -0.30 -0.04 -0.12 -0.04 7.32 6.82 2nn2B1 THR 64 H 0.02 0.37 -0.29 -0.55 8.28 7.83 2nn2B1 THR 64 HA 0.06 0.18 0.98 -0.75 4.39 4.86 2nn2B1 THR 64 HB 0.02 -0.08 0.16 -0.04 4.32 4.39 2nn2B1 THR 64 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.17 2nn2B1 SER 65 H -0.00 0.30 -0.31 -0.55 8.46 7.91 2nn2B1 SER 65 HA 0.00 0.09 0.52 -0.75 4.49 4.35 2nn2B1 SER 65 HB2 -0.03 0.13 0.15 -0.04 3.95 4.17 2nn2B1 SER 65 HB3 -0.01 -0.09 0.08 -0.04 3.93 3.87 2nn2B1 ASN 73 H -0.05 0.05 0.14 -0.55 8.53 8.12 2nn2B1 ASN 73 HA 0.07 0.30 1.04 -0.75 4.76 5.42 2nn2B1 ASN 73 HB2 -0.01 -0.05 0.08 -0.04 2.88 2.86 2nn2B1 ASN 73 HB3 0.01 0.00 0.16 -0.04 2.79 2.93 2nn2B1 ASN 73 HD21 0.00 0.00 -0.02 -0.04 7.03 6.97 2nn2B1 ASN 73 HD22 -0.00 -0.05 0.00 -0.04 7.74 7.65 2nn2B1 VAL 74 H -0.16 0.15 0.04 -0.55 8.24 7.72 2nn2B1 VAL 74 HA 0.06 0.29 1.01 -0.75 4.13 4.73 2nn2B1 VAL 74 HB -0.05 -0.03 0.08 -0.04 2.12 2.07 2nn2B1 VAL 74 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 2nn2B1 VAL 74 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 2nn2B1 TYR 75 H 0.23 0.72 0.29 -0.55 8.29 8.98 2nn2B1 TYR 75 HA 0.09 0.18 0.95 -0.75 4.56 5.03 2nn2B1 TYR 75 HB2 0.17 -0.03 0.04 -0.04 3.06 3.19 2nn2B1 TYR 75 HB3 0.16 0.01 -0.13 -0.04 2.98 2.97 2nn2B1 TYR 75 HD2 0.17 -0.03 -0.16 -0.04 7.15 7.08 2nn2B1 TYR 75 HE2 0.18 0.06 -0.10 -0.04 6.85 6.95 2nn2B1 GLU 76 H 0.13 0.22 0.13 -0.55 8.60 8.53 2nn2B1 GLU 76 HA 0.08 0.22 0.84 -0.75 4.29 4.68 2nn2B1 GLU 76 HB2 0.06 -0.00 0.02 -0.04 2.09 2.12 2nn2B1 GLU 76 HB3 0.07 0.01 0.15 -0.04 1.99 2.18 2nn2B1 GLU 76 HG2 0.05 0.01 -0.05 -0.04 2.34 2.30 2nn2B1 GLU 76 HG3 0.05 -0.05 -0.35 -0.04 2.34 1.95 2nn2B1 ILE 77 H 0.01 0.72 0.30 -0.55 8.25 8.73 2nn2B1 ILE 77 HA -0.11 0.13 0.85 -0.75 4.18 4.30 2nn2B1 ILE 77 HB -0.17 0.02 0.11 -0.04 1.89 1.81 2nn2B1 ILE 77 HG12 0.10 0.04 -0.26 -0.04 1.49 1.33 2nn2B1 ILE 77 HG13 0.11 0.00 -0.10 -0.04 1.21 1.18 2nn2B1 ILE 77 HG23 -0.81 -0.03 -0.11 -0.04 0.93 -0.06 2nn2B1 ILE 77 HD13 0.20 0.03 -0.16 -0.04 0.88 0.91 2nn2B1 ASP 78 H -0.04 0.22 0.14 -0.55 8.40 8.17 2nn2B1 ASP 78 HA -0.04 0.13 0.60 -0.75 4.63 4.56 2nn2B1 ASP 78 HB2 0.03 -0.01 -0.01 -0.04 2.71 2.69 2nn2B1 ASP 78 HB3 0.09 0.05 0.07 -0.04 2.70 2.87 2nn2B1 PHE 79 H -0.60 0.04 -0.09 -0.55 8.34 7.14 2nn2B1 PHE 79 HA -0.04 0.22 0.60 -0.75 4.62 4.66 2nn2B1 PHE 79 HB2 -0.10 0.04 0.13 -0.04 3.15 3.18 2nn2B1 PHE 79 HB3 -0.07 0.02 0.01 -0.04 3.06 2.98 2nn2B1 PHE 79 HD2 -0.12 -0.03 -0.06 -0.04 7.28 7.03 2nn2B1 PHE 79 HE2 -0.27 0.04 -0.08 -0.04 7.38 7.04 2nn2B1 PHE 79 HZ -0.44 0.04 -0.07 -0.04 7.32 6.80 2nn2B1 VAL 80 H -0.28 0.27 -0.32 -0.55 8.24 7.35 2nn2B1 VAL 80 HA -0.05 0.15 0.68 -0.75 4.13 4.15 2nn2B1 VAL 80 HB -0.09 -0.06 0.03 -0.04 2.12 1.96 2nn2B1 VAL 80 HG13 -0.17 0.00 -0.18 -0.04 0.97 0.58 2nn2B1 VAL 80 HG23 -0.24 0.01 -0.22 -0.04 0.95 0.46 2nn2B1 SER 81 H -0.03 0.10 0.11 -0.55 8.46 8.09 2nn2B1 SER 81 HA -0.02 0.22 0.59 -0.75 4.49 4.54 2nn2B1 SER 81 HB2 0.01 0.00 0.13 -0.04 3.95 4.06 2nn2B1 SER 81 HB3 -0.00 0.13 0.10 -0.04 3.93 4.12 2nn2B1 ALA 82 H 0.03 0.22 0.14 -0.55 8.40 8.23 2nn2B1 ALA 82 HA 0.07 0.13 0.40 -0.75 4.34 4.19 2nn2B1 ALA 82 HB3 0.12 0.05 0.03 -0.04 1.41 1.58 2nn2B1 GLU 83 H 0.04 0.07 -0.16 -0.55 8.60 8.00 2nn2B1 GLU 83 HA 0.07 0.15 0.41 -0.75 4.29 4.17 2nn2B1 GLU 83 HB2 0.03 0.07 0.06 -0.04 2.09 2.22 2nn2B1 GLU 83 HB3 0.03 -0.07 0.06 -0.04 1.99 1.97 2nn2B1 GLU 83 HG2 0.02 -0.03 -0.20 -0.04 2.34 2.09 2nn2B1 GLU 83 HG3 0.04 0.03 -0.08 -0.04 2.34 2.28 2nn2B1 ALA 84 H 0.01 0.02 -0.24 -0.55 8.40 7.65 2nn2B1 ALA 84 HA 0.02 0.08 0.45 -0.75 4.34 4.13 2nn2B1 ALA 84 HB3 -0.01 0.01 -0.00 -0.04 1.41 1.37 2nn2B1 LEU 85 H -0.03 0.60 -0.15 -0.55 8.37 8.25 2nn2B1 LEU 85 HA -0.04 0.01 0.36 -0.75 4.35 3.93 2nn2B1 LEU 85 HB2 -0.20 0.03 -0.04 -0.04 1.64 1.40 2nn2B1 LEU 85 HB3 -0.40 0.07 -0.03 -0.04 1.64 1.24 2nn2B1 LEU 85 HG -0.41 -0.00 -0.14 -0.04 1.64 1.04 2nn2B1 LEU 85 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.80 2nn2B1 LEU 85 HD23 -0.58 0.01 -0.13 -0.04 0.89 0.15 2nn2B1 THR 86 H 0.13 0.61 -0.14 -0.55 8.28 8.32 2nn2B1 THR 86 HA 0.39 0.05 0.49 -0.75 4.39 4.57 2nn2B1 THR 86 HB 0.14 0.08 0.14 -0.04 4.32 4.64 2nn2B1 THR 86 HG23 0.12 -0.01 -0.11 -0.04 1.22 1.18 2nn2B1 ALA 87 H 0.08 0.43 -0.19 -0.55 8.40 8.18 2nn2B1 ALA 87 HA 0.10 0.02 0.41 -0.75 4.34 4.12 2nn2B1 ALA 87 HB3 0.05 0.02 0.14 -0.04 1.41 1.58 2nn2B1 LEU 88 H 0.09 0.41 -0.25 -0.55 8.37 8.07 2nn2B1 LEU 88 HA 0.17 0.01 0.37 -0.75 4.35 4.15 2nn2B1 LEU 88 HB2 0.08 0.06 0.09 -0.04 1.64 1.83 2nn2B1 LEU 88 HB3 0.15 -0.02 -0.03 -0.04 1.64 1.71 2nn2B1 LEU 88 HG 0.03 0.08 0.01 -0.04 1.64 1.72 2nn2B1 LEU 88 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.72 2nn2B1 LEU 88 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.77 2nn2B1 MET 89 H 0.14 0.66 -0.05 -0.55 8.47 8.67 2nn2B1 MET 89 HA 0.21 0.00 0.52 -0.75 4.52 4.50 2nn2B1 MET 89 HB2 0.22 0.09 0.13 -0.04 2.15 2.56 2nn2B1 MET 89 HB3 0.25 -0.01 -0.05 -0.04 2.03 2.18 2nn2B1 MET 89 HG2 0.04 0.08 0.05 -0.04 2.63 2.76 2nn2B1 MET 89 HG3 0.10 -0.03 -0.07 -0.04 2.56 2.53 2nn2B1 MET 89 HE3 0.23 0.01 -0.09 -0.04 2.10 2.20 2nn2B1 ASP 90 H 0.17 0.55 -0.05 -0.55 8.40 8.53 2nn2B1 ASP 90 HA 0.15 0.04 0.50 -0.75 4.63 4.56 2nn2B1 ASP 90 HB2 0.13 0.09 0.17 -0.04 2.71 3.07 2nn2B1 ASP 90 HB3 0.11 -0.02 -0.00 -0.04 2.70 2.75 2nn2B1 PHE 91 H 0.27 0.51 -0.10 -0.55 8.34 8.46 2nn2B1 PHE 91 HA 0.05 0.11 0.42 -0.75 4.62 4.44 2nn2B1 PHE 91 HB2 0.04 -0.07 0.01 -0.04 3.15 3.10 2nn2B1 PHE 91 HB3 0.05 0.11 0.17 -0.04 3.06 3.36 2nn2B1 PHE 91 HD2 0.04 0.02 -0.23 -0.04 7.28 7.07 2nn2B1 PHE 91 HE2 0.02 0.04 -0.09 -0.04 7.38 7.31 2nn2B1 PHE 91 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.20 2nn2B1 ALA 92 H 0.12 0.51 -0.14 -0.55 8.40 8.35 2nn2B1 ALA 92 HA -0.53 -0.01 0.28 -0.75 4.34 3.33 2nn2B1 ALA 92 HB3 -0.09 0.02 0.07 -0.04 1.41 1.36 2nn2B1 TYR 93 H 0.13 0.43 -0.23 -0.55 8.29 8.06 2nn2B1 TYR 93 HA -0.07 0.09 0.72 -0.75 4.56 4.54 2nn2B1 TYR 93 HB2 0.01 0.12 0.09 -0.04 3.06 3.24 2nn2B1 TYR 93 HB3 -0.00 -0.05 0.07 -0.04 2.98 2.95 2nn2B1 TYR 93 HD2 0.02 0.14 -0.07 -0.04 7.15 7.20 2nn2B1 TYR 93 HE2 0.08 -0.04 -0.05 -0.04 6.85 6.80 2nn2B1 THR 94 H -0.01 0.38 -0.10 -0.55 8.28 7.99 2nn2B1 THR 94 HA 0.01 0.23 1.10 -0.75 4.39 4.98 2nn2B1 THR 94 HB 0.04 -0.08 0.12 -0.04 4.32 4.35 2nn2B1 THR 94 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 2nn2B1 ALA 95 H -0.21 0.66 0.12 -0.55 8.40 8.42 2nn2B1 ALA 95 HA -0.20 0.04 0.32 -0.75 4.34 3.73 2nn2B1 ALA 95 HB3 -0.03 0.05 0.14 -0.04 1.41 1.53 2nn2B1 THR 96 H 0.09 0.16 -0.35 -0.55 8.28 7.63 2nn2B1 THR 96 HA 0.16 0.15 0.76 -0.75 4.39 4.71 2nn2B1 THR 96 HB 0.08 -0.01 -0.05 -0.04 4.32 4.29 2nn2B1 THR 96 HG23 0.07 -0.02 -0.22 -0.04 1.22 1.01 2nn2B1 LEU 97 H 0.14 0.21 0.05 -0.55 8.37 8.23 2nn2B1 LEU 97 HA 0.15 0.17 0.85 -0.75 4.35 4.77 2nn2B1 LEU 97 HB2 -0.14 0.01 -0.03 -0.04 1.64 1.45 2nn2B1 LEU 97 HB3 -0.03 -0.01 0.08 -0.04 1.64 1.63 2nn2B1 LEU 97 HG -0.02 -0.00 -0.42 -0.04 1.64 1.16 2nn2B1 LEU 97 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.78 2nn2B1 LEU 97 HD23 -0.15 -0.02 -0.10 -0.04 0.89 0.58 2nn2B1 THR 98 H 0.07 0.23 0.08 -0.55 8.28 8.11 2nn2B1 THR 98 HA 0.03 0.17 0.87 -0.75 4.39 4.72 2nn2B1 THR 98 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 2nn2B1 THR 98 HG23 0.03 0.01 -0.07 -0.04 1.22 1.15 2nn2B1 VAL 99 H 0.01 0.28 0.13 -0.55 8.24 8.11 2nn2B1 VAL 99 HA 0.01 0.16 0.82 -0.75 4.13 4.37 2nn2B1 VAL 99 HB -0.01 -0.06 -0.00 -0.04 2.12 2.01 2nn2B1 VAL 99 HG13 -0.02 0.02 -0.31 -0.04 0.97 0.63 2nn2B1 VAL 99 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2nn2B1 SER 100 H 0.00 0.08 0.10 -0.55 8.46 8.10 2nn2B1 SER 100 HA 0.00 0.28 0.54 -0.75 4.49 4.56 2nn2B1 SER 100 HB2 0.00 0.04 0.18 -0.04 3.95 4.14 2nn2B1 SER 100 HB3 0.01 0.14 -0.04 -0.04 3.93 4.00 2nn2B1 THR 101 H 0.00 0.25 0.12 -0.55 8.28 8.10 2nn2B1 THR 101 HA -0.00 0.14 0.53 -0.75 4.39 4.31 2nn2B1 THR 101 HB -0.00 0.08 -0.03 -0.04 4.32 4.32 2nn2B1 THR 101 HG23 -0.00 0.04 0.08 -0.04 1.22 1.30 2nn2B1 ALA 102 H 0.00 0.07 -0.19 -0.55 8.40 7.74 2nn2B1 ALA 102 HA -0.00 0.18 0.47 -0.75 4.34 4.23 2nn2B1 ALA 102 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 2nn2B1 ASN 103 H 0.00 0.23 -0.26 -0.55 8.53 7.96 2nn2B1 ASN 103 HA 0.00 0.22 0.89 -0.75 4.76 5.12 2nn2B1 ASN 103 HB2 0.01 -0.05 0.12 -0.04 2.88 2.92 2nn2B1 ASN 103 HB3 0.01 0.07 -0.12 -0.04 2.79 2.70 2nn2B1 ASN 103 HD21 0.02 0.09 -0.05 -0.04 7.03 7.05 2nn2B1 ASN 103 HD22 0.02 0.03 -0.06 -0.04 7.74 7.69 2nn2B1 VAL 104 H -0.01 0.38 -0.03 -0.55 8.24 8.03 2nn2B1 VAL 104 HA -0.01 0.04 0.27 -0.75 4.13 3.67 2nn2B1 VAL 104 HB -0.01 0.09 0.09 -0.04 2.12 2.24 2nn2B1 VAL 104 HG13 -0.03 -0.00 -0.06 -0.04 0.97 0.84 2nn2B1 VAL 104 HG23 -0.01 0.30 0.00 -0.04 0.95 1.21 2nn2B1 GLY 105 H -0.01 0.20 -0.08 -0.55 8.43 7.99 2nn2B1 GLY 105 HA2 -0.02 0.14 0.49 -0.51 4.01 4.11 2nn2B1 GLY 105 HA3 -0.01 0.13 0.26 -0.51 4.01 3.88 2nn2B1 ASP 106 H -0.01 0.10 -0.32 -0.55 8.40 7.62 2nn2B1 ASP 106 HA -0.01 0.10 0.55 -0.75 4.63 4.52 2nn2B1 ASP 106 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 2nn2B1 ASP 106 HB3 -0.00 0.19 0.07 -0.04 2.70 2.92 2nn2B1 ILE 107 H -0.01 0.51 -0.04 -0.55 8.25 8.16 2nn2B1 ILE 107 HA -0.01 0.01 0.61 -0.75 4.18 4.04 2nn2B1 ILE 107 HB -0.02 0.08 0.12 -0.04 1.89 2.03 2nn2B1 ILE 107 HG12 0.00 0.03 0.07 -0.04 1.49 1.55 2nn2B1 ILE 107 HG13 0.00 -0.09 0.03 -0.04 1.21 1.12 2nn2B1 ILE 107 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 2nn2B1 ILE 107 HD13 0.00 0.01 -0.05 -0.04 0.88 0.80 2nn2B1 LEU 108 H -0.02 0.47 -0.23 -0.55 8.37 8.05 2nn2B1 LEU 108 HA -0.03 0.00 0.36 -0.75 4.35 3.93 2nn2B1 LEU 108 HB2 -0.03 0.02 0.02 -0.04 1.64 1.61 2nn2B1 LEU 108 HB3 -0.02 0.06 0.19 -0.04 1.64 1.83 2nn2B1 LEU 108 HG -0.02 0.01 -0.22 -0.04 1.64 1.36 2nn2B1 LEU 108 HD13 -0.03 -0.03 0.05 -0.04 0.93 0.87 2nn2B1 LEU 108 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.76 2nn2B1 SER 109 H -0.02 0.48 -0.14 -0.55 8.46 8.24 2nn2B1 SER 109 HA -0.02 0.08 0.52 -0.75 4.49 4.31 2nn2B1 SER 109 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 2nn2B1 SER 109 HB3 -0.01 0.00 0.05 -0.04 3.93 3.93 2nn2B1 ALA 110 H -0.01 0.47 -0.12 -0.55 8.40 8.19 2nn2B1 ALA 110 HA 0.00 0.06 0.50 -0.75 4.34 4.15 2nn2B1 ALA 110 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 2nn2B1 ALA 111 H -0.02 0.59 -0.24 -0.55 8.40 8.19 2nn2B1 ALA 111 HA -0.00 0.01 0.37 -0.75 4.34 3.96 2nn2B1 ALA 111 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2nn2B1 ARG 112 H -0.02 0.48 -0.22 -0.55 8.46 8.14 2nn2B1 ARG 112 HA -0.02 -0.00 0.54 -0.75 4.34 4.11 2nn2B1 ARG 112 HB2 -0.03 0.16 0.17 -0.04 1.90 2.16 2nn2B1 ARG 112 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.72 2nn2B1 ARG 112 HG2 -0.02 -0.08 0.06 -0.04 1.67 1.59 2nn2B1 ARG 112 HG3 -0.02 0.04 0.03 -0.04 1.67 1.68 2nn2B1 ARG 112 HD2 -0.02 0.01 0.01 -0.04 3.22 3.17 2nn2B1 ARG 112 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 2nn2B1 LEU 113 H -0.03 0.45 -0.10 -0.55 8.37 8.14 2nn2B1 LEU 113 HA -0.13 0.09 0.51 -0.75 4.35 4.07 2nn2B1 LEU 113 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 2nn2B1 LEU 113 HB3 -0.16 -0.05 -0.03 -0.04 1.64 1.35 2nn2B1 LEU 113 HG -0.04 0.07 0.05 -0.04 1.64 1.69 2nn2B1 LEU 113 HD13 0.08 -0.03 0.01 -0.04 0.93 0.95 2nn2B1 LEU 113 HD23 -0.17 -0.01 0.01 -0.04 0.89 0.68 2nn2B1 LEU 114 H -0.04 0.51 -0.16 -0.55 8.37 8.13 2nn2B1 LEU 114 HA -0.13 0.09 0.66 -0.75 4.35 4.21 2nn2B1 LEU 114 HB2 0.01 0.06 0.01 -0.04 1.64 1.68 2nn2B1 LEU 114 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 2nn2B1 LEU 114 HG -0.04 0.07 -0.05 -0.04 1.64 1.58 2nn2B1 LEU 114 HD13 0.08 -0.02 -0.11 -0.04 0.93 0.84 2nn2B1 LEU 114 HD23 -0.43 -0.00 -0.08 -0.04 0.89 0.33 2nn2B1 GLU 115 H -0.02 0.20 -0.66 -0.55 8.60 7.57 2nn2B1 GLU 115 HA 0.00 0.09 0.33 -0.75 4.29 3.96 2nn2B1 GLU 115 HB2 0.04 -0.18 -0.07 -0.04 2.09 1.84 2nn2B1 GLU 115 HB3 0.02 -0.02 0.21 -0.04 1.99 2.16 2nn2B1 GLU 115 HG2 -0.00 0.01 0.03 -0.04 2.34 2.33 2nn2B1 GLU 115 HG3 -0.02 0.19 -0.13 -0.04 2.34 2.34 2nn2B1 ILE 116 H 0.02 0.66 0.06 -0.55 8.25 8.44 2nn2B1 ILE 116 HA 0.07 0.32 0.90 -0.75 4.18 4.72 2nn2B1 ILE 116 HB 0.02 -0.13 0.22 -0.04 1.89 1.96 2nn2B1 ILE 116 HG12 0.14 0.24 -0.11 -0.04 1.49 1.72 2nn2B1 ILE 116 HG13 0.07 -0.09 -0.40 -0.04 1.21 0.75 2nn2B1 ILE 116 HG23 0.14 0.00 0.05 -0.04 0.93 1.08 2nn2B1 ILE 116 HD13 0.16 -0.02 -0.08 -0.04 0.88 0.90 2nn2B1 PRO 117 HA 0.02 0.03 0.24 -0.51 4.44 4.21 2nn2B1 PRO 117 HB2 0.02 0.05 0.02 -0.04 2.28 2.33 2nn2B1 PRO 117 HB3 0.02 0.04 0.06 -0.04 2.02 2.10 2nn2B1 PRO 117 HG2 0.02 0.10 0.05 -0.04 2.03 2.15 2nn2B1 PRO 117 HG3 0.02 0.03 0.00 -0.04 2.03 2.04 2nn2B1 PRO 117 HD2 0.05 0.15 0.15 -0.04 3.68 3.99 2nn2B1 PRO 117 HD3 0.04 0.38 -0.28 -0.04 3.65 3.75 2nn2B1 ALA 118 H 0.04 0.21 -0.16 -0.55 8.40 7.95 2nn2B1 ALA 118 HA 0.02 0.08 0.43 -0.75 4.34 4.12 2nn2B1 ALA 118 HB3 0.07 0.04 0.05 -0.04 1.41 1.52 2nn2B1 VAL 119 H -0.07 0.28 -0.19 -0.55 8.24 7.71 2nn2B1 VAL 119 HA -0.19 0.09 0.48 -0.75 4.13 3.75 2nn2B1 VAL 119 HB -0.16 0.11 0.11 -0.04 2.12 2.14 2nn2B1 VAL 119 HG13 -0.17 -0.01 -0.18 -0.04 0.97 0.57 2nn2B1 VAL 119 HG23 -0.81 0.01 -0.03 -0.04 0.95 0.07 2nn2B1 SER 120 H -0.02 0.38 -0.09 -0.55 8.46 8.18 2nn2B1 SER 120 HA -0.04 0.01 0.38 -0.75 4.49 4.09 2nn2B1 SER 120 HB2 -0.01 0.00 0.03 -0.04 3.95 3.94 2nn2B1 SER 120 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.79 2nn2B1 HIS 121 H 0.09 0.46 -0.25 -0.55 8.41 8.17 2nn2B1 HIS 121 HA -0.02 0.02 0.35 -0.75 4.63 4.24 2nn2B1 HIS 121 HB2 -0.01 0.05 0.11 -0.04 3.26 3.36 2nn2B1 HIS 121 HB3 -0.02 0.09 0.11 -0.04 3.20 3.35 2nn2B1 HIS 121 HD2 -0.01 -0.01 0.01 -0.04 6.97 6.92 2nn2B1 HIS 121 HE1 -0.00 0.00 -0.05 -0.04 7.75 7.66 2nn2B1 VAL 122 H 0.05 0.34 -0.15 -0.55 8.24 7.94 2nn2B1 VAL 122 HA -0.06 0.06 0.44 -0.75 4.13 3.81 2nn2B1 VAL 122 HB -0.01 -0.03 0.03 -0.04 2.12 2.06 2nn2B1 VAL 122 HG13 0.07 0.05 0.07 -0.04 0.97 1.11 2nn2B1 VAL 122 HG23 -0.05 0.02 0.04 -0.04 0.95 0.92 2nn2B1 CYS 123 H -0.06 0.57 -0.14 -0.55 8.50 8.32 2nn2B1 CYS 123 HA -0.05 -0.01 0.44 -0.75 4.58 4.21 2nn2B1 CYS 123 HB2 -0.05 0.12 0.10 -0.04 2.97 3.10 2nn2B1 CYS 123 HB3 -0.04 -0.03 -0.03 -0.04 2.97 2.83 2nn2B1 ALA 124 H -0.08 0.72 -0.08 -0.55 8.40 8.42 2nn2B1 ALA 124 HA -0.05 -0.02 0.49 -0.75 4.34 4.00 2nn2B1 ALA 124 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 2nn2B1 ASP 125 H -0.16 0.42 -0.24 -0.55 8.40 7.87 2nn2B1 ASP 125 HA -0.09 0.02 0.41 -0.75 4.63 4.21 2nn2B1 ASP 125 HB2 -0.17 0.13 0.17 -0.04 2.71 2.80 2nn2B1 ASP 125 HB3 -0.09 -0.03 0.01 -0.04 2.70 2.54 2nn2B1 LEU 126 H -0.06 0.47 -0.11 -0.55 8.37 8.12 2nn2B1 LEU 126 HA -0.03 0.03 0.48 -0.75 4.35 4.07 2nn2B1 LEU 126 HB2 -0.04 0.17 0.18 -0.04 1.64 1.91 2nn2B1 LEU 126 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.53 2nn2B1 LEU 126 HG -0.02 -0.07 -0.08 -0.04 1.64 1.43 2nn2B1 LEU 126 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2nn2B1 LEU 126 HD23 -0.02 -0.00 -0.07 -0.04 0.89 0.75 2nn2B1 LEU 127 H -0.04 0.61 -0.12 -0.55 8.37 8.27 2nn2B1 LEU 127 HA -0.02 -0.00 0.49 -0.75 4.35 4.06 2nn2B1 LEU 127 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.63 2nn2B1 LEU 127 HB3 -0.03 0.08 0.11 -0.04 1.64 1.76 2nn2B1 LEU 127 HG -0.02 0.06 -0.09 -0.04 1.64 1.55 2nn2B1 LEU 127 HD13 -0.01 -0.04 0.03 -0.04 0.93 0.86 2nn2B1 LEU 127 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 2nn2B1 ASP 128 H -0.04 0.71 -0.02 -0.55 8.40 8.50 2nn2B1 ASP 128 HA -0.02 -0.02 0.36 -0.75 4.63 4.20 2nn2B1 ASP 128 HB2 -0.04 0.10 0.12 -0.04 2.71 2.85 2nn2B1 ASP 128 HB3 -0.03 0.00 0.01 -0.04 2.70 2.64 2nn2B1 ARG 129 H -0.03 0.42 -0.42 -0.55 8.46 7.88 2nn2B1 ARG 129 HA -0.01 0.04 0.38 -0.75 4.34 3.99 2nn2B1 ARG 129 HB2 -0.02 0.12 0.12 -0.04 1.90 2.07 2nn2B1 ARG 129 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.73 2nn2B1 ARG 129 HG2 -0.02 -0.06 -0.02 -0.04 1.67 1.53 2nn2B1 ARG 129 HG3 -0.03 0.30 0.07 -0.04 1.67 1.97 2nn2B1 ARG 129 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.11 2nn2B1 ARG 129 HD3 -0.01 -0.05 0.00 -0.04 3.22 3.13