============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 4 0.900 -13.101 6.806 -3.676 -99.200 -91.000 PHE 23 1.000 -5.964 21.991 -3.262 -99.200 -91.000 HIS 41 0.900 14.310 20.560 9.997 -99.200 -91.000 TYR 51 0.840 7.315 14.726 11.455 -99.200 -91.000 TRP 66 1.040 -2.356 21.887 13.077 -99.200 -91.000 TRP6 66 1.020 -1.342 23.885 13.834 -99.200 -91.000 TYR 75 0.840 11.611 5.593 2.641 -99.200 -91.000 HIS 81 0.900 -8.053 16.466 5.541 -99.200 -91.000 PHE 85 1.000 -0.874 32.239 2.285 -99.200 -91.000 PHE 94 1.000 -6.558 11.864 7.511 -99.200 -91.000 PHE 105 1.000 9.773 2.512 -1.324 -99.200 -91.000 HIS 108 0.900 1.866 5.681 -1.330 -99.200 -91.000 HIS 116 0.900 -3.264 9.733 -8.709 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pi2B1 ARG 42 HA -0.02 -0.03 0.15 -0.75 4.34 3.69 2pi2B1 ARG 42 HB2 -0.01 -0.01 0.04 -0.04 1.90 1.88 2pi2B1 ARG 42 HB3 -0.02 -0.03 -0.06 -0.04 1.80 1.65 2pi2B1 ARG 42 HG2 -0.02 -0.01 -0.03 -0.04 1.67 1.56 2pi2B1 ARG 42 HG3 -0.01 0.00 0.03 -0.04 1.67 1.64 2pi2B1 ARG 42 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.15 2pi2B1 ARG 42 HD3 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2pi2B1 ALA 43 H -0.04 0.15 0.08 -0.55 8.40 8.04 2pi2B1 ALA 43 HA -0.11 0.01 0.57 -0.75 4.34 4.06 2pi2B1 ALA 43 HB3 -0.12 -0.01 0.08 -0.04 1.41 1.31 2pi2B1 GLN 44 H -0.16 0.16 0.16 -0.55 8.47 8.08 2pi2B1 GLN 44 HA -0.22 0.16 0.90 -0.75 4.36 4.44 2pi2B1 GLN 44 HB2 -0.05 0.10 -0.15 -0.04 2.15 2.01 2pi2B1 GLN 44 HB3 -0.04 -0.05 0.08 -0.04 2.02 1.98 2pi2B1 GLN 44 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.33 2pi2B1 GLN 44 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.29 2pi2B1 GLN 44 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 2pi2B1 GLN 44 HE22 0.03 -0.03 -0.05 -0.04 7.69 7.59 2pi2B1 HIS 45 H -0.09 0.19 0.11 -0.55 8.41 8.08 2pi2B1 HIS 45 HA 0.02 0.07 0.43 -0.75 4.63 4.39 2pi2B1 HIS 45 HB2 -0.01 0.03 -0.00 -0.04 3.26 3.24 2pi2B1 HIS 45 HB3 -0.00 0.05 -0.07 -0.04 3.20 3.13 2pi2B1 HIS 45 HD2 -0.01 0.06 -0.01 -0.04 6.97 6.96 2pi2B1 HIS 45 HE1 -0.00 -0.01 -0.07 -0.04 7.75 7.63 2pi2B1 ILE 46 H 0.12 0.13 0.11 -0.55 8.25 8.07 2pi2B1 ILE 46 HA 0.09 0.27 0.72 -0.75 4.18 4.51 2pi2B1 ILE 46 HB 0.09 -0.03 0.12 -0.04 1.89 2.03 2pi2B1 ILE 46 HG12 0.17 0.01 -0.05 -0.04 1.49 1.58 2pi2B1 ILE 46 HG13 0.10 0.00 -0.04 -0.04 1.21 1.24 2pi2B1 ILE 46 HG23 0.08 -0.02 -0.34 -0.04 0.93 0.61 2pi2B1 ILE 46 HD13 0.20 -0.00 -0.03 -0.04 0.88 1.00 2pi2B1 VAL 47 H 0.06 0.64 0.22 -0.55 8.24 8.61 2pi2B1 VAL 47 HA -0.01 0.14 0.52 -0.75 4.13 4.03 2pi2B1 VAL 47 HB 0.03 -0.02 0.10 -0.04 2.12 2.19 2pi2B1 VAL 47 HG13 -0.18 0.01 -0.17 -0.04 0.97 0.60 2pi2B1 VAL 47 HG23 0.03 0.05 -0.07 -0.04 0.95 0.92 2pi2B1 PRO 48 HA 0.14 0.08 0.76 -0.51 4.44 4.91 2pi2B1 PRO 48 HB2 -0.31 -0.00 -0.09 -0.04 2.28 1.84 2pi2B1 PRO 48 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.98 2pi2B1 PRO 48 HG2 -0.06 0.08 -0.10 -0.04 2.03 1.91 2pi2B1 PRO 48 HG3 -0.06 0.00 -0.02 -0.04 2.03 1.91 2pi2B1 PRO 48 HD2 -0.06 0.06 0.24 -0.04 3.68 3.88 2pi2B1 PRO 48 HD3 -0.01 0.26 0.24 -0.04 3.65 4.10 2pi2B1 CYS 49 H 0.19 0.68 0.42 -0.55 8.50 9.24 2pi2B1 CYS 49 HA 0.09 0.15 0.93 -0.75 4.58 5.00 2pi2B1 CYS 49 HB2 0.08 0.00 -0.07 -0.04 2.97 2.94 2pi2B1 CYS 49 HB3 0.05 0.00 0.01 -0.04 2.97 2.99 2pi2B1 THR 50 H -0.05 0.14 0.17 -0.55 8.28 7.99 2pi2B1 THR 50 HA 0.07 0.20 0.86 -0.75 4.39 4.76 2pi2B1 THR 50 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 2pi2B1 THR 50 HG23 -0.02 0.06 0.03 -0.04 1.22 1.25 2pi2B1 ILE 51 H 0.02 0.16 0.11 -0.55 8.25 7.99 2pi2B1 ILE 51 HA -0.00 0.14 0.53 -0.75 4.18 4.09 2pi2B1 ILE 51 HB 0.00 -0.14 0.08 -0.04 1.89 1.79 2pi2B1 ILE 51 HG12 -0.01 0.08 -0.03 -0.04 1.49 1.49 2pi2B1 ILE 51 HG13 0.00 -0.03 -0.03 -0.04 1.21 1.11 2pi2B1 ILE 51 HG23 -0.01 0.07 -0.18 -0.04 0.93 0.77 2pi2B1 ILE 51 HD13 -0.01 -0.03 -0.01 -0.04 0.88 0.79 2pi2B1 SER 52 H -0.00 0.02 -0.22 -0.55 8.46 7.72 2pi2B1 SER 52 HA -0.01 0.12 0.31 -0.75 4.49 4.16 2pi2B1 SER 52 HB2 -0.01 0.10 -0.04 -0.04 3.95 3.95 2pi2B1 SER 52 HB3 -0.00 0.15 -0.06 -0.04 3.93 3.98 2pi2B1 GLN 53 H -0.04 -0.01 -0.32 -0.55 8.47 7.56 2pi2B1 GLN 53 HA -0.03 0.11 0.56 -0.75 4.36 4.25 2pi2B1 GLN 53 HB2 -0.06 0.07 0.14 -0.04 2.15 2.25 2pi2B1 GLN 53 HB3 -0.05 0.07 -0.06 -0.04 2.02 1.94 2pi2B1 GLN 53 HG2 -0.16 0.07 0.01 -0.04 2.40 2.28 2pi2B1 GLN 53 HG3 -0.12 -0.10 0.03 -0.04 2.39 2.15 2pi2B1 GLN 53 HE21 -0.90 0.10 0.00 -0.04 6.97 6.13 2pi2B1 GLN 53 HE22 -0.36 0.01 -0.01 -0.04 7.69 7.29 2pi2B1 LEU 54 H -0.01 0.36 -0.14 -0.55 8.37 8.02 2pi2B1 LEU 54 HA -0.04 0.04 0.32 -0.75 4.35 3.92 2pi2B1 LEU 54 HB2 -0.03 0.06 0.08 -0.04 1.64 1.72 2pi2B1 LEU 54 HB3 -0.07 0.01 -0.05 -0.04 1.64 1.48 2pi2B1 LEU 54 HG -0.00 0.14 -0.07 -0.04 1.64 1.67 2pi2B1 LEU 54 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 2pi2B1 LEU 54 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.68 2pi2B1 LEU 55 H -0.02 0.50 -0.18 -0.55 8.37 8.12 2pi2B1 LEU 55 HA -0.01 0.04 0.43 -0.75 4.35 4.06 2pi2B1 LEU 55 HB2 -0.00 0.05 0.06 -0.04 1.64 1.71 2pi2B1 LEU 55 HB3 0.00 -0.01 0.04 -0.04 1.64 1.63 2pi2B1 LEU 55 HG -0.01 0.07 -0.03 -0.04 1.64 1.63 2pi2B1 LEU 55 HD13 -0.00 -0.02 -0.06 -0.04 0.93 0.80 2pi2B1 LEU 55 HD23 -0.00 0.00 0.02 -0.04 0.89 0.87 2pi2B1 SER 56 H 0.00 0.26 -0.44 -0.55 8.46 7.73 2pi2B1 SER 56 HA 0.02 0.11 0.68 -0.75 4.49 4.55 2pi2B1 SER 56 HB2 0.01 0.00 0.11 -0.04 3.95 4.03 2pi2B1 SER 56 HB3 0.02 -0.09 0.15 -0.04 3.93 3.97 2pi2B1 ALA 57 H 0.02 0.30 -0.48 -0.55 8.40 7.70 2pi2B1 ALA 57 HA 0.09 0.07 0.40 -0.75 4.34 4.15 2pi2B1 ALA 57 HB3 0.06 -0.03 -0.02 -0.04 1.41 1.39 2pi2B1 THR 58 H 0.12 0.62 0.44 -0.55 8.28 8.91 2pi2B1 THR 58 HA 0.09 0.12 0.81 -0.75 4.39 4.66 2pi2B1 THR 58 HB 0.07 -0.01 0.16 -0.04 4.32 4.50 2pi2B1 THR 58 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.08 2pi2B1 LEU 59 H 0.05 0.21 0.16 -0.55 8.37 8.24 2pi2B1 LEU 59 HA -0.18 0.28 0.82 -0.75 4.35 4.52 2pi2B1 LEU 59 HB2 -0.15 0.05 -0.17 -0.04 1.64 1.33 2pi2B1 LEU 59 HB3 -0.06 -0.01 0.03 -0.04 1.64 1.57 2pi2B1 LEU 59 HG -0.22 -0.00 -0.29 -0.04 1.64 1.08 2pi2B1 LEU 59 HD13 -1.05 -0.01 -0.33 -0.04 0.93 -0.50 2pi2B1 LEU 59 HD23 -0.14 -0.00 -0.12 -0.04 0.89 0.59 2pi2B1 VAL 60 H -0.13 0.12 0.14 -0.55 8.24 7.83 2pi2B1 VAL 60 HA -0.05 0.22 0.91 -0.75 4.13 4.46 2pi2B1 VAL 60 HB -0.02 0.01 0.00 -0.04 2.12 2.07 2pi2B1 VAL 60 HG13 -0.01 0.00 -0.18 -0.04 0.97 0.75 2pi2B1 VAL 60 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 2pi2B1 ASP 61 H -0.07 -0.56 0.33 -0.55 8.40 7.55 2pi2B1 ASP 61 HA -0.03 0.17 0.03 -0.75 4.63 4.04 2pi2B1 ASP 61 HB2 -0.02 0.01 0.09 -0.04 2.71 2.75 2pi2B1 ASP 61 HB3 -0.03 0.03 -0.06 -0.04 2.70 2.60 2pi2B1 GLU 62 H -0.05 0.14 0.06 -0.55 8.60 8.21 2pi2B1 GLU 62 HA -0.12 -0.08 -0.23 -0.75 4.29 3.11 2pi2B1 GLU 62 HB2 -0.21 0.00 -0.11 -0.04 2.09 1.73 2pi2B1 GLU 62 HB3 -0.09 0.09 -0.11 -0.04 1.99 1.84 2pi2B1 GLU 62 HG2 -0.07 -0.00 0.21 -0.04 2.34 2.44 2pi2B1 GLU 62 HG3 -0.08 0.01 0.04 -0.04 2.34 2.27 2pi2B1 VAL 63 H -0.10 -0.64 0.30 -0.55 8.24 7.26 2pi2B1 VAL 63 HA -0.08 0.28 0.90 -0.75 4.13 4.47 2pi2B1 VAL 63 HB 0.03 0.13 0.08 -0.04 2.12 2.32 2pi2B1 VAL 63 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 2pi2B1 VAL 63 HG23 -0.00 -0.02 0.00 -0.04 0.95 0.89 2pi2B1 PHE 64 H 0.11 0.23 0.20 -0.55 8.34 8.33 2pi2B1 PHE 64 HA 0.04 0.40 0.87 -0.75 4.62 5.17 2pi2B1 PHE 64 HB2 0.06 0.32 0.25 -0.04 3.15 3.73 2pi2B1 PHE 64 HB3 0.05 -0.02 -0.03 -0.04 3.06 3.02 2pi2B1 PHE 64 HD2 0.06 0.09 -0.14 -0.04 7.28 7.24 2pi2B1 PHE 64 HE2 0.06 0.07 -0.18 -0.04 7.38 7.29 2pi2B1 PHE 64 HZ 0.06 -0.11 -0.24 -0.04 7.32 6.98 2pi2B1 ARG 65 H 0.19 0.63 0.36 -0.55 8.46 9.08 2pi2B1 ARG 65 HA 0.11 0.26 0.77 -0.75 4.34 4.73 2pi2B1 ARG 65 HB2 0.07 -0.06 -0.02 -0.04 1.90 1.85 2pi2B1 ARG 65 HB3 0.07 0.19 -0.28 -0.04 1.80 1.73 2pi2B1 ARG 65 HG2 0.06 0.02 -0.37 -0.04 1.67 1.35 2pi2B1 ARG 65 HG3 0.06 -0.07 -0.52 -0.04 1.67 1.10 2pi2B1 ARG 65 HD2 0.03 -0.05 -0.13 -0.04 3.22 3.03 2pi2B1 ARG 65 HD3 0.04 0.08 -0.22 -0.04 3.22 3.08 2pi2B1 ILE 66 H 0.10 0.66 0.08 -0.55 8.25 8.55 2pi2B1 ILE 66 HA 0.08 0.17 0.90 -0.75 4.18 4.57 2pi2B1 ILE 66 HB 0.16 0.04 0.12 -0.04 1.89 2.17 2pi2B1 ILE 66 HG12 0.05 0.20 -0.16 -0.04 1.49 1.54 2pi2B1 ILE 66 HG13 0.09 -0.04 -0.33 -0.04 1.21 0.88 2pi2B1 ILE 66 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.80 2pi2B1 ILE 66 HD13 0.11 -0.02 -0.21 -0.04 0.88 0.72 2pi2B1 GLY 67 H 0.05 0.19 0.05 -0.55 8.43 8.18 2pi2B1 GLY 67 HA2 0.04 0.05 0.31 -0.51 4.01 3.90 2pi2B1 GLY 67 HA3 0.05 0.02 0.70 -0.51 4.01 4.27 2pi2B1 ASN 68 H 0.04 0.14 0.12 -0.55 8.53 8.29 2pi2B1 ASN 68 HA 0.04 0.21 0.80 -0.75 4.76 5.05 2pi2B1 ASN 68 HB2 0.02 0.05 0.11 -0.04 2.88 3.02 2pi2B1 ASN 68 HB3 0.02 -0.04 0.01 -0.04 2.79 2.75 2pi2B1 ASN 68 HD21 0.02 0.35 0.08 -0.04 7.03 7.44 2pi2B1 ASN 68 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.61 2pi2B1 VAL 69 H 0.06 0.35 -0.37 -0.55 8.24 7.73 2pi2B1 VAL 69 HA 0.03 0.12 0.48 -0.75 4.13 4.00 2pi2B1 VAL 69 HB 0.07 0.09 0.14 -0.04 2.12 2.38 2pi2B1 VAL 69 HG13 -0.05 0.01 -0.22 -0.04 0.97 0.67 2pi2B1 VAL 69 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 2pi2B1 GLU 70 H 0.05 0.15 0.21 -0.55 8.60 8.46 2pi2B1 GLU 70 HA 0.08 0.24 0.64 -0.75 4.29 4.49 2pi2B1 GLU 70 HB2 0.05 0.02 0.09 -0.04 2.09 2.21 2pi2B1 GLU 70 HB3 0.05 -0.02 0.17 -0.04 1.99 2.15 2pi2B1 GLU 70 HG2 0.06 -0.06 -0.22 -0.04 2.34 2.08 2pi2B1 GLU 70 HG3 0.08 0.06 0.02 -0.04 2.34 2.45 2pi2B1 ILE 71 H 0.14 0.66 0.27 -0.55 8.25 8.78 2pi2B1 ILE 71 HA 0.09 0.09 0.91 -0.75 4.18 4.53 2pi2B1 ILE 71 HB 0.12 -0.00 -0.20 -0.04 1.89 1.76 2pi2B1 ILE 71 HG12 0.08 -0.03 -0.13 -0.04 1.49 1.37 2pi2B1 ILE 71 HG13 0.06 0.16 -0.07 -0.04 1.21 1.31 2pi2B1 ILE 71 HG23 0.07 -0.02 -0.27 -0.04 0.93 0.66 2pi2B1 ILE 71 HD13 0.11 0.01 -0.22 -0.04 0.88 0.73 2pi2B1 SER 72 H 0.10 0.19 0.13 -0.55 8.46 8.33 2pi2B1 SER 72 HA 0.22 0.18 0.84 -0.75 4.49 4.97 2pi2B1 SER 72 HB2 0.15 0.03 -0.02 -0.04 3.95 4.07 2pi2B1 SER 72 HB3 0.14 -0.07 0.19 -0.04 3.93 4.15 2pi2B1 GLN 73 H 0.09 0.18 0.25 -0.55 8.47 8.44 2pi2B1 GLN 73 HA -0.06 0.33 0.95 -0.75 4.36 4.82 2pi2B1 GLN 73 HB2 0.08 0.03 0.14 -0.04 2.15 2.37 2pi2B1 GLN 73 HB3 0.15 0.01 0.08 -0.04 2.02 2.22 2pi2B1 GLN 73 HG2 -0.07 0.00 -0.06 -0.04 2.40 2.23 2pi2B1 GLN 73 HG3 0.09 -0.02 0.06 -0.04 2.39 2.48 2pi2B1 GLN 73 HE21 0.03 0.00 -0.02 -0.04 6.97 6.94 2pi2B1 GLN 73 HE22 0.20 -0.01 -0.02 -0.04 7.69 7.82 2pi2B1 VAL 74 H -0.03 0.65 0.44 -0.55 8.24 8.75 2pi2B1 VAL 74 HA 0.04 0.24 0.96 -0.75 4.13 4.62 2pi2B1 VAL 74 HB 0.04 0.07 0.04 -0.04 2.12 2.23 2pi2B1 VAL 74 HG13 0.04 0.00 -0.33 -0.04 0.97 0.64 2pi2B1 VAL 74 HG23 -0.02 -0.01 -0.23 -0.04 0.95 0.65 2pi2B1 THR 75 H 0.07 0.42 0.13 -0.55 8.28 8.35 2pi2B1 THR 75 HA -0.06 0.41 0.97 -0.75 4.39 4.97 2pi2B1 THR 75 HB 0.02 0.03 0.03 -0.04 4.32 4.36 2pi2B1 THR 75 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.03 2pi2B1 ILE 76 H -0.08 0.52 0.29 -0.55 8.25 8.43 2pi2B1 ILE 76 HA 0.01 0.30 0.77 -0.75 4.18 4.51 2pi2B1 ILE 76 HB -0.02 -0.06 0.00 -0.04 1.89 1.77 2pi2B1 ILE 76 HG12 -0.06 0.03 -0.14 -0.04 1.49 1.28 2pi2B1 ILE 76 HG13 -0.08 -0.05 -0.26 -0.04 1.21 0.77 2pi2B1 ILE 76 HG23 0.02 0.04 -0.30 -0.04 0.93 0.65 2pi2B1 ILE 76 HD13 -0.04 -0.01 -0.23 -0.04 0.88 0.56 2pi2B1 VAL 77 H -0.20 0.26 0.19 -0.55 8.24 7.93 2pi2B1 VAL 77 HA -0.12 0.36 1.04 -0.75 4.13 4.66 2pi2B1 VAL 77 HB -0.21 -0.03 0.13 -0.04 2.12 1.97 2pi2B1 VAL 77 HG13 0.26 -0.01 -0.10 -0.04 0.97 1.08 2pi2B1 VAL 77 HG23 -0.39 -0.00 -0.11 -0.04 0.95 0.41 2pi2B1 GLY 78 H -0.04 0.59 0.30 -0.55 8.43 8.74 2pi2B1 GLY 78 HA2 -0.02 0.14 0.53 -0.51 4.01 4.15 2pi2B1 GLY 78 HA3 -0.09 -0.08 0.09 -0.51 4.01 3.42 2pi2B1 ILE 79 H -0.33 0.61 0.35 -0.55 8.25 8.34 2pi2B1 ILE 79 HA -0.52 0.30 0.88 -0.75 4.18 4.09 2pi2B1 ILE 79 HB -1.38 -0.03 -0.09 -0.04 1.89 0.35 2pi2B1 ILE 79 HG12 -0.22 0.06 -0.20 -0.04 1.49 1.08 2pi2B1 ILE 79 HG13 -0.34 0.00 -0.55 -0.04 1.21 0.29 2pi2B1 ILE 79 HG23 -0.27 0.05 0.05 -0.04 0.93 0.72 2pi2B1 ILE 79 HD13 -0.16 0.01 -0.09 -0.04 0.88 0.60 2pi2B1 ILE 80 H -0.21 0.63 0.22 -0.55 8.25 8.34 2pi2B1 ILE 80 HA -0.09 0.13 0.73 -0.75 4.18 4.20 2pi2B1 ILE 80 HB -0.10 0.02 0.15 -0.04 1.89 1.92 2pi2B1 ILE 80 HG12 -0.31 -0.05 -0.09 -0.04 1.49 1.00 2pi2B1 ILE 80 HG13 -0.25 0.01 -0.04 -0.04 1.21 0.90 2pi2B1 ILE 80 HG23 0.08 0.03 -0.26 -0.04 0.93 0.74 2pi2B1 ILE 80 HD13 -0.44 0.03 -0.14 -0.04 0.88 0.29 2pi2B1 ARG 81 H -0.01 0.84 0.49 -0.55 8.46 9.24 2pi2B1 ARG 81 HA -0.02 0.10 0.87 -0.75 4.34 4.54 2pi2B1 ARG 81 HB2 0.01 0.03 0.10 -0.04 1.90 2.00 2pi2B1 ARG 81 HB3 0.01 -0.01 0.08 -0.04 1.80 1.83 2pi2B1 ARG 81 HG2 -0.06 0.08 -0.02 -0.04 1.67 1.63 2pi2B1 ARG 81 HG3 -0.03 -0.04 -0.02 -0.04 1.67 1.54 2pi2B1 ARG 81 HD2 -0.03 0.01 0.03 -0.04 3.22 3.19 2pi2B1 ARG 81 HD3 -0.07 0.03 -0.18 -0.04 3.22 2.96 2pi2B1 HIS 82 H 0.10 0.25 0.25 -0.55 8.41 8.46 2pi2B1 HIS 82 HA -0.00 0.13 0.66 -0.75 4.63 4.66 2pi2B1 HIS 82 HB2 -0.01 0.08 -0.26 -0.04 3.26 3.03 2pi2B1 HIS 82 HB3 -0.01 -0.09 -0.03 -0.04 3.20 3.02 2pi2B1 HIS 82 HD2 -0.02 0.04 0.07 -0.04 6.97 7.01 2pi2B1 HIS 82 HE1 -0.05 -0.02 -0.12 -0.04 7.75 7.52 2pi2B1 ALA 83 H -0.52 0.28 0.16 -0.55 8.40 7.77 2pi2B1 ALA 83 HA -0.21 0.23 0.81 -0.75 4.34 4.42 2pi2B1 ALA 83 HB3 -0.09 0.02 -0.02 -0.04 1.41 1.27 2pi2B1 GLU 84 H -0.25 0.56 0.15 -0.55 8.60 8.52 2pi2B1 GLU 84 HA -0.13 0.15 0.87 -0.75 4.29 4.43 2pi2B1 GLU 84 HB2 0.09 -0.01 -0.03 -0.04 2.09 2.11 2pi2B1 GLU 84 HB3 -0.08 -0.05 0.22 -0.04 1.99 2.04 2pi2B1 GLU 84 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 2pi2B1 GLU 84 HG3 -0.06 0.05 -0.18 -0.04 2.34 2.12 2pi2B1 LYS 85 H -0.13 0.18 0.06 -0.55 8.42 7.97 2pi2B1 LYS 85 HA -0.16 0.13 0.79 -0.75 4.32 4.32 2pi2B1 LYS 85 HB2 -0.11 -0.04 0.03 -0.04 1.87 1.70 2pi2B1 LYS 85 HB3 -0.08 -0.01 0.09 -0.04 1.79 1.75 2pi2B1 LYS 85 HG2 -0.06 0.08 -0.18 -0.04 1.46 1.26 2pi2B1 LYS 85 HG3 -0.08 0.02 -0.02 -0.04 1.46 1.33 2pi2B1 LYS 85 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.58 2pi2B1 LYS 85 HD3 -0.05 -0.04 -0.03 -0.04 1.68 1.52 2pi2B1 LYS 85 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2pi2B1 LYS 85 HE3 -0.03 0.01 -0.14 -0.04 2.99 2.79 2pi2B1 ALA 86 H -0.10 0.66 0.41 -0.55 8.40 8.83 2pi2B1 ALA 86 HA -0.04 0.15 0.67 -0.75 4.34 4.37 2pi2B1 ALA 86 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.35 2pi2B1 PRO 87 HA 0.01 0.10 0.42 -0.51 4.44 4.45 2pi2B1 PRO 87 HB2 0.03 0.01 0.07 -0.04 2.28 2.34 2pi2B1 PRO 87 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2pi2B1 PRO 87 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 2pi2B1 PRO 87 HG3 0.00 0.05 0.09 -0.04 2.03 2.13 2pi2B1 PRO 87 HD2 0.01 0.08 0.21 -0.04 3.68 3.93 2pi2B1 PRO 87 HD3 -0.01 0.15 0.20 -0.04 3.65 3.96 2pi2B1 THR 88 H 0.05 0.03 -0.25 -0.55 8.28 7.55 2pi2B1 THR 88 HA 0.11 0.27 0.92 -0.75 4.39 4.93 2pi2B1 THR 88 HB 0.27 0.03 0.11 -0.04 4.32 4.70 2pi2B1 THR 88 HG23 0.09 -0.00 -0.08 -0.04 1.22 1.19 2pi2B1 ASN 89 H -0.03 0.26 -0.01 -0.55 8.53 8.20 2pi2B1 ASN 89 HA -0.12 0.18 0.75 -0.75 4.76 4.81 2pi2B1 ASN 89 HB2 -0.74 0.05 -0.09 -0.04 2.88 2.06 2pi2B1 ASN 89 HB3 -0.74 0.03 -0.22 -0.04 2.79 1.82 2pi2B1 ASN 89 HD21 -0.10 0.02 -0.11 -0.04 7.03 6.80 2pi2B1 ASN 89 HD22 -0.04 -0.26 -0.13 -0.04 7.74 7.26 2pi2B1 ILE 90 H -0.26 0.65 0.32 -0.55 8.25 8.41 2pi2B1 ILE 90 HA -0.28 0.29 0.84 -0.75 4.18 4.27 2pi2B1 ILE 90 HB -0.34 -0.02 0.05 -0.04 1.89 1.54 2pi2B1 ILE 90 HG12 -0.19 -0.03 -0.07 -0.04 1.49 1.16 2pi2B1 ILE 90 HG13 -0.14 -0.04 -0.45 -0.04 1.21 0.54 2pi2B1 ILE 90 HG23 -0.87 -0.02 -0.27 -0.04 0.93 -0.27 2pi2B1 ILE 90 HD13 -0.05 0.00 -0.19 -0.04 0.88 0.60 2pi2B1 VAL 91 H -0.28 0.50 0.21 -0.55 8.24 8.12 2pi2B1 VAL 91 HA -0.20 0.31 1.04 -0.75 4.13 4.52 2pi2B1 VAL 91 HB -0.12 -0.03 0.13 -0.04 2.12 2.06 2pi2B1 VAL 91 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 2pi2B1 VAL 91 HG23 -0.21 -0.01 -0.12 -0.04 0.95 0.58 2pi2B1 TYR 92 H 0.00 0.76 0.30 -0.55 8.29 8.80 2pi2B1 TYR 92 HA -0.04 0.27 1.05 -0.75 4.56 5.09 2pi2B1 TYR 92 HB2 -0.06 -0.03 0.08 -0.04 3.06 3.01 2pi2B1 TYR 92 HB3 -0.05 -0.01 -0.06 -0.04 2.98 2.82 2pi2B1 TYR 92 HD2 -0.07 0.06 -0.06 -0.04 7.15 7.03 2pi2B1 TYR 92 HE2 -0.06 0.14 -0.05 -0.04 6.85 6.83 2pi2B1 LYS 93 H 0.14 0.57 0.28 -0.55 8.42 8.85 2pi2B1 LYS 93 HA 0.03 0.29 0.76 -0.75 4.32 4.66 2pi2B1 LYS 93 HB2 0.08 -0.12 0.16 -0.04 1.87 1.95 2pi2B1 LYS 93 HB3 0.02 0.01 -0.07 -0.04 1.79 1.71 2pi2B1 LYS 93 HG2 0.01 0.05 -0.17 -0.04 1.46 1.32 2pi2B1 LYS 93 HG3 0.08 -0.00 -0.19 -0.04 1.46 1.31 2pi2B1 LYS 93 HD2 -0.11 0.01 -0.11 -0.04 1.69 1.44 2pi2B1 LYS 93 HD3 -0.03 -0.03 -0.09 -0.04 1.68 1.50 2pi2B1 LYS 93 HE2 -0.05 0.00 -0.07 -0.04 2.99 2.83 2pi2B1 LYS 93 HE3 -0.02 0.02 -0.15 -0.04 2.99 2.81 2pi2B1 ILE 94 H 0.00 0.70 0.15 -0.55 8.25 8.55 2pi2B1 ILE 94 HA -0.07 0.28 0.80 -0.75 4.18 4.45 2pi2B1 ILE 94 HB -0.04 0.05 -0.04 -0.04 1.89 1.82 2pi2B1 ILE 94 HG12 -0.14 0.04 -0.30 -0.04 1.49 1.05 2pi2B1 ILE 94 HG13 0.00 -0.08 -0.46 -0.04 1.21 0.63 2pi2B1 ILE 94 HG23 -0.09 -0.03 -0.41 -0.04 0.93 0.35 2pi2B1 ILE 94 HD13 -0.11 0.01 -0.20 -0.04 0.88 0.54 2pi2B1 ASP 95 H -0.11 0.55 0.27 -0.55 8.40 8.56 2pi2B1 ASP 95 HA -0.03 0.10 0.83 -0.75 4.63 4.77 2pi2B1 ASP 95 HB2 -0.05 0.04 -0.05 -0.04 2.71 2.62 2pi2B1 ASP 95 HB3 -0.10 0.06 0.20 -0.04 2.70 2.82 2pi2B1 ASP 96 H -0.00 0.16 0.19 -0.55 8.40 8.19 2pi2B1 ASP 96 HA 0.06 0.28 1.09 -0.75 4.63 5.29 2pi2B1 ASP 96 HB2 0.11 0.17 0.35 -0.04 2.71 3.30 2pi2B1 ASP 96 HB3 0.03 0.06 0.07 -0.04 2.70 2.82 2pi2B1 MET 97 H 0.01 0.11 -0.03 -0.55 8.47 8.01 2pi2B1 MET 97 HA 0.02 0.08 0.32 -0.75 4.52 4.19 2pi2B1 MET 97 HB2 0.07 0.19 0.29 -0.04 2.15 2.66 2pi2B1 MET 97 HB3 0.04 0.01 0.11 -0.04 2.03 2.15 2pi2B1 MET 97 HG2 0.08 -0.12 -0.63 -0.04 2.63 1.92 2pi2B1 MET 97 HG3 0.10 0.03 -0.10 -0.04 2.56 2.55 2pi2B1 MET 97 HE3 0.03 0.00 -0.06 -0.04 2.10 2.03 2pi2B1 THR 98 H 0.03 -0.06 -0.56 -0.55 8.28 7.14 2pi2B1 THR 98 HA 0.02 0.20 0.41 -0.75 4.39 4.26 2pi2B1 THR 98 HB 0.00 0.04 0.11 -0.04 4.32 4.44 2pi2B1 THR 98 HG23 0.03 0.07 0.04 -0.04 1.22 1.32 2pi2B1 ALA 99 H 0.01 0.08 -0.21 -0.55 8.40 7.74 2pi2B1 ALA 99 HA 0.00 0.16 0.44 -0.75 4.34 4.19 2pi2B1 ALA 99 HB3 -0.00 0.01 -0.10 -0.04 1.41 1.28 2pi2B1 ALA 100 H -0.00 0.13 0.08 -0.55 8.40 8.06 2pi2B1 ALA 100 HA -0.01 0.09 0.58 -0.75 4.34 4.25 2pi2B1 ALA 100 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2pi2B1 PRO 101 HA -0.02 0.08 0.42 -0.51 4.44 4.41 2pi2B1 PRO 101 HB2 -0.01 0.02 -0.11 -0.04 2.28 2.13 2pi2B1 PRO 101 HB3 -0.01 -0.03 -0.30 -0.04 2.02 1.63 2pi2B1 PRO 101 HG2 -0.02 0.06 0.00 -0.04 2.03 2.03 2pi2B1 PRO 101 HG3 -0.02 -0.00 -0.01 -0.04 2.03 1.96 2pi2B1 PRO 101 HD2 -0.01 0.11 0.16 -0.04 3.68 3.90 2pi2B1 PRO 101 HD3 -0.01 0.12 0.19 -0.04 3.65 3.91 2pi2B1 MET 102 H -0.01 0.50 0.31 -0.55 8.47 8.72 2pi2B1 MET 102 HA -0.00 0.22 0.91 -0.75 4.52 4.89 2pi2B1 MET 102 HB2 -0.01 -0.00 0.01 -0.04 2.15 2.11 2pi2B1 MET 102 HB3 -0.01 -0.08 0.05 -0.04 2.03 1.95 2pi2B1 MET 102 HG2 -0.01 0.13 -0.24 -0.04 2.63 2.47 2pi2B1 MET 102 HG3 -0.00 0.12 0.04 -0.04 2.56 2.68 2pi2B1 MET 102 HE3 -0.02 0.02 -0.16 -0.04 2.10 1.90 2pi2B1 ASP 103 H 0.00 0.22 0.17 -0.55 8.40 8.24 2pi2B1 ASP 103 HA 0.01 0.23 0.73 -0.75 4.63 4.84 2pi2B1 ASP 103 HB2 0.00 0.03 0.18 -0.04 2.71 2.88 2pi2B1 ASP 103 HB3 -0.02 0.00 -0.06 -0.04 2.70 2.59 2pi2B1 VAL 104 H 0.02 0.75 0.38 -0.55 8.24 8.84 2pi2B1 VAL 104 HA 0.00 0.18 0.96 -0.75 4.13 4.51 2pi2B1 VAL 104 HB 0.08 -0.05 0.08 -0.04 2.12 2.19 2pi2B1 VAL 104 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.67 2pi2B1 VAL 104 HG23 -0.01 0.01 -0.25 -0.04 0.95 0.66 2pi2B1 ARG 105 H -0.03 0.70 0.31 -0.55 8.46 8.88 2pi2B1 ARG 105 HA -0.21 0.29 1.22 -0.75 4.34 4.89 2pi2B1 ARG 105 HB2 -0.17 -0.02 -0.00 -0.04 1.90 1.66 2pi2B1 ARG 105 HB3 -0.22 -0.02 0.11 -0.04 1.80 1.62 2pi2B1 ARG 105 HG2 -0.86 0.04 -0.18 -0.04 1.67 0.63 2pi2B1 ARG 105 HG3 -0.47 -0.02 -0.11 -0.04 1.67 1.03 2pi2B1 ARG 105 HD2 -0.85 -0.01 -0.12 -0.04 3.22 2.21 2pi2B1 ARG 105 HD3 -1.80 -0.01 -0.16 -0.04 3.22 1.21 2pi2B1 GLN 106 H -0.27 0.81 0.37 -0.55 8.47 8.84 2pi2B1 GLN 106 HA -0.03 0.20 1.03 -0.75 4.36 4.80 2pi2B1 GLN 106 HB2 0.06 -0.06 -0.08 -0.04 2.15 2.03 2pi2B1 GLN 106 HB3 -0.02 -0.07 0.12 -0.04 2.02 2.00 2pi2B1 GLN 106 HG2 0.06 0.12 -0.24 -0.04 2.40 2.30 2pi2B1 GLN 106 HG3 0.08 0.12 0.00 -0.04 2.39 2.54 2pi2B1 GLN 106 HE21 0.06 -0.02 -0.06 -0.04 6.97 6.91 2pi2B1 GLN 106 HE22 0.07 0.04 -0.20 -0.04 7.69 7.56 2pi2B1 TRP 107 H 0.15 0.19 0.13 -0.55 7.97 7.89 2pi2B1 TRP 107 HA 0.01 0.13 0.85 -0.75 4.62 4.85 2pi2B1 TRP 107 HB2 0.04 -0.01 0.16 -0.04 3.23 3.37 2pi2B1 TRP 107 HB3 0.02 0.11 0.08 -0.04 3.23 3.39 2pi2B1 TRP 107 HD1 0.05 0.03 0.01 -0.04 7.22 7.27 2pi2B1 TRP 107 HE1 0.02 -0.01 -0.05 -0.04 10.20 10.13 2pi2B1 TRP 107 HE3 0.00 0.25 -0.00 -0.04 7.59 7.79 2pi2B1 TRP 107 HZ2 -0.01 -0.01 -0.07 -0.04 7.44 7.31 2pi2B1 TRP 107 HZ3 -0.01 -0.05 -0.11 -0.04 7.13 6.92 2pi2B1 TRP 107 HH2 -0.02 -0.02 -0.08 -0.04 7.19 7.04 2pi2B1 VAL 108 H 0.20 0.68 0.14 -0.55 8.24 8.71 2pi2B1 VAL 108 HA 0.09 0.09 0.27 -0.75 4.13 3.82 2pi2B1 VAL 108 HB 0.11 0.03 0.09 -0.04 2.12 2.31 2pi2B1 VAL 108 HG13 0.05 0.01 0.15 -0.04 0.97 1.14 2pi2B1 VAL 108 HG23 0.02 0.02 -0.34 -0.04 0.95 0.61 2pi2B1 THR 118 HA 0.01 -0.09 0.18 -0.75 4.39 3.73 2pi2B1 THR 118 HB 0.01 -0.03 0.03 -0.04 4.32 4.29 2pi2B1 THR 118 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.10 2pi2B1 VAL 119 H 0.01 0.05 0.03 -0.55 8.24 7.78 2pi2B1 VAL 119 HA 0.11 0.05 0.38 -0.75 4.13 3.91 2pi2B1 VAL 119 HB -0.04 -0.03 -0.02 -0.04 2.12 1.99 2pi2B1 VAL 119 HG13 -0.02 -0.01 0.00 -0.04 0.97 0.90 2pi2B1 VAL 119 HG23 0.02 0.00 -0.23 -0.04 0.95 0.70 2pi2B1 VAL 120 H 0.25 0.08 0.11 -0.55 8.24 8.13 2pi2B1 VAL 120 HA 0.01 0.13 0.57 -0.75 4.13 4.09 2pi2B1 VAL 120 HB -0.22 -0.09 0.03 -0.04 2.12 1.81 2pi2B1 VAL 120 HG13 -0.09 0.03 -0.08 -0.04 0.97 0.78 2pi2B1 VAL 120 HG23 -0.06 0.00 -0.01 -0.04 0.95 0.85 2pi2B1 PRO 121 HA 0.00 0.06 0.39 -0.51 4.44 4.37 2pi2B1 PRO 121 HB2 -0.02 0.05 -0.02 -0.04 2.28 2.25 2pi2B1 PRO 121 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 2pi2B1 PRO 121 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.04 2pi2B1 PRO 121 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2pi2B1 PRO 121 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 2pi2B1 PRO 121 HD3 0.00 0.27 0.29 -0.04 3.65 4.17 2pi2B1 PRO 122 HA -0.03 0.04 0.45 -0.51 4.44 4.39 2pi2B1 PRO 122 HB2 -0.02 0.01 -0.06 -0.04 2.28 2.18 2pi2B1 PRO 122 HB3 -0.01 0.09 -0.15 -0.04 2.02 1.91 2pi2B1 PRO 122 HG2 -0.04 0.04 0.04 -0.04 2.03 2.03 2pi2B1 PRO 122 HG3 -0.04 -0.06 -0.05 -0.04 2.03 1.84 2pi2B1 PRO 122 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 2pi2B1 PRO 122 HD3 -0.02 0.13 0.15 -0.04 3.65 3.87 2pi2B1 GLU 123 H -0.06 0.77 0.29 -0.55 8.60 9.04 2pi2B1 GLU 123 HA -0.09 -0.03 0.30 -0.75 4.29 3.72 2pi2B1 GLU 123 HB2 -0.03 0.20 0.14 -0.04 2.09 2.36 2pi2B1 GLU 123 HB3 -0.03 -0.07 0.20 -0.04 1.99 2.05 2pi2B1 GLU 123 HG2 -0.02 -0.02 -0.26 -0.04 2.34 2.00 2pi2B1 GLU 123 HG3 -0.02 -0.02 -0.03 -0.04 2.34 2.23 2pi2B1 THR 124 H -0.09 0.21 -0.22 -0.55 8.28 7.63 2pi2B1 THR 124 HA -0.02 0.12 0.85 -0.75 4.39 4.58 2pi2B1 THR 124 HB -0.09 -0.04 0.02 -0.04 4.32 4.16 2pi2B1 THR 124 HG23 -0.03 0.02 -0.04 -0.04 1.22 1.13 2pi2B1 TYR 125 H 0.12 0.17 0.15 -0.55 8.29 8.18 2pi2B1 TYR 125 HA -0.10 0.22 0.77 -0.75 4.56 4.69 2pi2B1 TYR 125 HB2 -0.11 0.01 0.15 -0.04 3.06 3.08 2pi2B1 TYR 125 HB3 -0.09 -0.05 -0.05 -0.04 2.98 2.76 2pi2B1 TYR 125 HD2 -0.12 0.03 -0.06 -0.04 7.15 6.96 2pi2B1 TYR 125 HE2 -0.16 0.03 -0.08 -0.04 6.85 6.60 2pi2B1 VAL 126 H -0.06 0.67 0.40 -0.55 8.24 8.70 2pi2B1 VAL 126 HA -0.03 0.15 0.93 -0.75 4.13 4.42 2pi2B1 VAL 126 HB -0.14 0.02 -0.24 -0.04 2.12 1.72 2pi2B1 VAL 126 HG13 -0.17 0.01 -0.36 -0.04 0.97 0.40 2pi2B1 VAL 126 HG23 -0.20 -0.00 -0.20 -0.04 0.95 0.51 2pi2B1 LYS 127 H -0.05 0.70 0.26 -0.55 8.42 8.77 2pi2B1 LYS 127 HA -0.10 0.25 1.06 -0.75 4.32 4.78 2pi2B1 LYS 127 HB2 -0.04 -0.06 0.05 -0.04 1.87 1.79 2pi2B1 LYS 127 HB3 -0.04 -0.02 0.12 -0.04 1.79 1.82 2pi2B1 LYS 127 HG2 -0.06 -0.01 -0.30 -0.04 1.46 1.05 2pi2B1 LYS 127 HG3 -0.11 0.09 -0.01 -0.04 1.46 1.39 2pi2B1 LYS 127 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 2pi2B1 LYS 127 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 2pi2B1 LYS 127 HE2 0.02 0.01 -0.08 -0.04 2.99 2.89 2pi2B1 LYS 127 HE3 0.01 -0.05 -0.07 -0.04 2.99 2.84 2pi2B1 VAL 128 H -0.12 0.71 0.28 -0.55 8.24 8.56 2pi2B1 VAL 128 HA -0.13 0.34 1.05 -0.75 4.13 4.64 2pi2B1 VAL 128 HB -0.10 -0.11 0.02 -0.04 2.12 1.89 2pi2B1 VAL 128 HG13 -0.11 0.00 -0.27 -0.04 0.97 0.56 2pi2B1 VAL 128 HG23 -0.12 -0.00 -0.24 -0.04 0.95 0.54 2pi2B1 ALA 129 H -0.25 0.63 0.34 -0.55 8.40 8.57 2pi2B1 ALA 129 HA -0.28 0.36 1.08 -0.75 4.34 4.76 2pi2B1 ALA 129 HB3 -0.47 -0.01 0.09 -0.04 1.41 0.98 2pi2B1 GLY 130 H -0.31 0.66 0.33 -0.55 8.43 8.56 2pi2B1 GLY 130 HA2 -0.31 0.00 0.75 -0.51 4.01 3.94 2pi2B1 GLY 130 HA3 -0.12 0.00 0.23 -0.51 4.01 3.61 2pi2B1 HIS 131 H 0.25 0.65 0.37 -0.55 8.41 9.13 2pi2B1 HIS 131 HA 0.14 0.30 1.06 -0.75 4.63 5.38 2pi2B1 HIS 131 HB2 0.16 -0.05 0.16 -0.04 3.26 3.49 2pi2B1 HIS 131 HB3 0.15 0.13 -0.01 -0.04 3.20 3.42 2pi2B1 HIS 131 HD2 0.13 0.00 -0.10 -0.04 6.97 6.96 2pi2B1 HIS 131 HE1 -0.07 0.00 -0.05 -0.04 7.75 7.59 2pi2B1 LEU 132 H 0.08 0.52 0.26 -0.55 8.37 8.69 2pi2B1 LEU 132 HA -0.05 0.11 0.70 -0.75 4.35 4.35 2pi2B1 LEU 132 HB2 -0.13 -0.04 0.05 -0.04 1.64 1.48 2pi2B1 LEU 132 HB3 -0.22 0.02 0.11 -0.04 1.64 1.50 2pi2B1 LEU 132 HG -1.13 0.00 -0.23 -0.04 1.64 0.24 2pi2B1 LEU 132 HD13 -0.21 0.03 0.01 -0.04 0.93 0.71 2pi2B1 LEU 132 HD23 -0.50 0.01 -0.08 -0.04 0.89 0.28 2pi2B1 ARG 133 H -0.01 0.67 0.43 -0.55 8.46 9.00 2pi2B1 ARG 133 HA 0.25 0.14 0.77 -0.75 4.34 4.74 2pi2B1 ARG 133 HB2 0.11 -0.03 -0.09 -0.04 1.90 1.85 2pi2B1 ARG 133 HB3 0.16 -0.02 -0.03 -0.04 1.80 1.87 2pi2B1 ARG 133 HG2 0.16 0.08 -0.41 -0.04 1.67 1.46 2pi2B1 ARG 133 HG3 0.15 -0.05 -0.15 -0.04 1.67 1.59 2pi2B1 ARG 133 HD2 0.15 -0.03 -0.03 -0.04 3.22 3.26 2pi2B1 ARG 133 HD3 0.20 0.10 0.04 -0.04 3.22 3.51 2pi2B1 SER 134 H 0.29 0.24 0.11 -0.55 8.46 8.56 2pi2B1 SER 134 HA 0.15 0.37 0.75 -0.75 4.49 5.01 2pi2B1 SER 134 HB2 0.41 0.06 -0.28 -0.04 3.95 4.10 2pi2B1 SER 134 HB3 0.34 -0.05 -0.05 -0.04 3.93 4.13 2pi2B1 PHE 135 H 0.21 0.81 0.13 -0.55 8.34 8.94 2pi2B1 PHE 135 HA 0.06 0.10 0.70 -0.75 4.62 4.74 2pi2B1 PHE 135 HB2 0.06 0.03 -0.05 -0.04 3.15 3.15 2pi2B1 PHE 135 HB3 0.05 0.03 0.07 -0.04 3.06 3.17 2pi2B1 PHE 135 HD2 0.04 0.02 -0.05 -0.04 7.28 7.26 2pi2B1 PHE 135 HE2 0.03 0.00 -0.03 -0.04 7.38 7.33 2pi2B1 PHE 135 HZ 0.02 -0.00 -0.03 -0.04 7.32 7.27 2pi2B1 GLN 136 H -0.46 0.18 0.05 -0.55 8.47 7.69 2pi2B1 GLN 136 HA -0.23 0.04 0.32 -0.75 4.36 3.74 2pi2B1 GLN 136 HB2 -0.25 0.11 0.04 -0.04 2.15 2.01 2pi2B1 GLN 136 HB3 -0.16 0.03 0.21 -0.04 2.02 2.06 2pi2B1 GLN 136 HG2 -0.40 0.02 0.06 -0.04 2.40 2.04 2pi2B1 GLN 136 HG3 -1.41 -0.05 -0.04 -0.04 2.39 0.85 2pi2B1 GLN 136 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 2pi2B1 GLN 136 HE22 -0.17 -0.00 0.00 -0.04 7.69 7.48 2pi2B1 ASN 137 H -0.02 0.06 -0.24 -0.55 8.53 7.79 2pi2B1 ASN 137 HA 0.05 0.03 0.19 -0.75 4.76 4.27 2pi2B1 ASN 137 HB2 -0.00 0.17 -0.17 -0.04 2.88 2.83 2pi2B1 ASN 137 HB3 0.02 0.03 0.12 -0.04 2.79 2.92 2pi2B1 ASN 137 HD21 0.02 -0.01 0.01 -0.04 7.03 7.01 2pi2B1 ASN 137 HD22 0.03 0.07 0.05 -0.04 7.74 7.84 2pi2B1 LYS 138 H 0.06 0.47 -0.74 -0.55 8.42 7.66 2pi2B1 LYS 138 HA 0.05 0.10 0.83 -0.75 4.32 4.54 2pi2B1 LYS 138 HB2 0.07 0.02 0.09 -0.04 1.87 2.01 2pi2B1 LYS 138 HB3 0.14 0.05 0.15 -0.04 1.79 2.09 2pi2B1 LYS 138 HG2 0.06 0.13 -0.19 -0.04 1.46 1.42 2pi2B1 LYS 138 HG3 0.05 -0.02 0.05 -0.04 1.46 1.49 2pi2B1 LYS 138 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 2pi2B1 LYS 138 HD3 0.10 -0.03 -0.06 -0.04 1.68 1.65 2pi2B1 LYS 138 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.96 2pi2B1 LYS 138 HE3 0.03 -0.05 -0.04 -0.04 2.99 2.89 2pi2B1 LYS 139 H 0.03 0.16 0.19 -0.55 8.42 8.25 2pi2B1 LYS 139 HA 0.03 0.30 0.91 -0.75 4.32 4.81 2pi2B1 LYS 139 HB2 -0.02 -0.11 0.01 -0.04 1.87 1.71 2pi2B1 LYS 139 HB3 -0.07 0.03 0.02 -0.04 1.79 1.72 2pi2B1 LYS 139 HG2 0.03 -0.06 -0.17 -0.04 1.46 1.21 2pi2B1 LYS 139 HG3 -0.01 0.04 0.03 -0.04 1.46 1.48 2pi2B1 LYS 139 HD2 -0.14 0.22 -0.03 -0.04 1.69 1.70 2pi2B1 LYS 139 HD3 -0.16 0.02 -0.11 -0.04 1.68 1.38 2pi2B1 LYS 139 HE2 0.19 -0.02 -0.17 -0.04 2.99 2.95 2pi2B1 LYS 139 HE3 0.17 -0.19 -0.20 -0.04 2.99 2.73 2pi2B1 SER 140 H 0.01 0.64 0.35 -0.55 8.46 8.92 2pi2B1 SER 140 HA 0.01 0.08 0.56 -0.75 4.49 4.39 2pi2B1 SER 140 HB2 0.02 0.08 0.10 -0.04 3.95 4.11 2pi2B1 SER 140 HB3 0.03 0.01 -0.16 -0.04 3.93 3.77 2pi2B1 LEU 141 H 0.01 0.59 0.34 -0.55 8.37 8.76 2pi2B1 LEU 141 HA 0.04 0.35 0.98 -0.75 4.35 4.96 2pi2B1 LEU 141 HB2 -0.00 -0.05 0.01 -0.04 1.64 1.56 2pi2B1 LEU 141 HB3 0.00 -0.02 -0.20 -0.04 1.64 1.37 2pi2B1 LEU 141 HG -0.02 -0.02 -0.27 -0.04 1.64 1.29 2pi2B1 LEU 141 HD13 -0.04 -0.02 -0.28 -0.04 0.93 0.55 2pi2B1 LEU 141 HD23 -0.02 0.02 -0.32 -0.04 0.89 0.53 2pi2B1 VAL 142 H 0.14 0.58 0.26 -0.55 8.24 8.67 2pi2B1 VAL 142 HA 0.10 0.23 0.91 -0.75 4.13 4.62 2pi2B1 VAL 142 HB 0.26 -0.05 0.19 -0.04 2.12 2.48 2pi2B1 VAL 142 HG13 0.36 0.02 -0.04 -0.04 0.97 1.26 2pi2B1 VAL 142 HG23 0.21 0.01 -0.07 -0.04 0.95 1.05 2pi2B1 ALA 143 H 0.07 0.65 0.22 -0.55 8.40 8.80 2pi2B1 ALA 143 HA -0.07 0.09 0.59 -0.75 4.34 4.20 2pi2B1 ALA 143 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.24 2pi2B1 PHE 144 H -0.38 0.42 0.42 -0.55 8.34 8.25 2pi2B1 PHE 144 HA 0.10 0.22 0.97 -0.75 4.62 5.15 2pi2B1 PHE 144 HB2 0.08 -0.01 0.16 -0.04 3.15 3.35 2pi2B1 PHE 144 HB3 0.14 0.01 0.08 -0.04 3.06 3.25 2pi2B1 PHE 144 HD2 0.08 0.01 -0.10 -0.04 7.28 7.22 2pi2B1 PHE 144 HE2 -0.26 0.00 -0.12 -0.04 7.38 6.96 2pi2B1 PHE 144 HZ -0.08 -0.01 -0.06 -0.04 7.32 7.12 2pi2B1 LYS 145 H -0.24 0.41 0.22 -0.55 8.42 8.24 2pi2B1 LYS 145 HA 0.02 0.12 0.41 -0.75 4.32 4.12 2pi2B1 LYS 145 HB2 0.05 0.05 -0.17 -0.04 1.87 1.77 2pi2B1 LYS 145 HB3 -0.10 -0.12 0.06 -0.04 1.79 1.59 2pi2B1 LYS 145 HG2 0.00 0.00 -0.09 -0.04 1.46 1.33 2pi2B1 LYS 145 HG3 0.05 0.08 0.09 -0.04 1.46 1.65 2pi2B1 LYS 145 HD2 0.08 0.01 -0.02 -0.04 1.69 1.72 2pi2B1 LYS 145 HD3 0.01 -0.05 -0.07 -0.04 1.68 1.53 2pi2B1 LYS 145 HE2 0.02 0.00 -0.06 -0.04 2.99 2.91 2pi2B1 LYS 145 HE3 0.04 0.03 -0.01 -0.04 2.99 3.00 2pi2B1 ILE 146 H -0.01 0.29 0.06 -0.55 8.25 8.04 2pi2B1 ILE 146 HA -0.09 0.24 0.78 -0.75 4.18 4.35 2pi2B1 ILE 146 HB -0.04 0.04 0.09 -0.04 1.89 1.94 2pi2B1 ILE 146 HG12 -0.08 0.01 -0.06 -0.04 1.49 1.31 2pi2B1 ILE 146 HG13 -0.02 -0.09 -0.49 -0.04 1.21 0.57 2pi2B1 ILE 146 HG23 -0.26 -0.01 -0.20 -0.04 0.93 0.42 2pi2B1 ILE 146 HD13 0.06 0.00 -0.15 -0.04 0.88 0.75 2pi2B1 MET 147 H -0.07 0.66 0.18 -0.55 8.47 8.69 2pi2B1 MET 147 HA -0.03 0.24 0.90 -0.75 4.52 4.87 2pi2B1 MET 147 HB2 -0.01 0.01 -0.06 -0.04 2.15 2.05 2pi2B1 MET 147 HB3 -0.03 -0.04 0.12 -0.04 2.03 2.04 2pi2B1 MET 147 HG2 -0.01 0.28 -0.18 -0.04 2.63 2.67 2pi2B1 MET 147 HG3 -0.00 -0.02 -0.01 -0.04 2.56 2.49 2pi2B1 MET 147 HE3 0.01 -0.02 0.02 -0.04 2.10 2.07 2pi2B1 PRO 148 HA -0.04 0.15 0.67 -0.51 4.44 4.71 2pi2B1 PRO 148 HB2 -0.02 -0.02 -0.01 -0.04 2.28 2.19 2pi2B1 PRO 148 HB3 -0.03 0.07 0.06 -0.04 2.02 2.08 2pi2B1 PRO 148 HG2 -0.02 0.06 0.05 -0.04 2.03 2.08 2pi2B1 PRO 148 HG3 -0.06 0.03 0.02 -0.04 2.03 1.99 2pi2B1 PRO 148 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 2pi2B1 PRO 148 HD3 -0.04 0.26 0.12 -0.04 3.65 3.94 2pi2B1 LEU 149 H 0.01 0.67 0.28 -0.55 8.37 8.78 2pi2B1 LEU 149 HA 0.01 0.01 0.60 -0.75 4.35 4.22 2pi2B1 LEU 149 HB2 0.06 0.11 -0.01 -0.04 1.64 1.75 2pi2B1 LEU 149 HB3 0.01 -0.08 -0.23 -0.04 1.64 1.30 2pi2B1 LEU 149 HG 0.03 -0.01 -0.08 -0.04 1.64 1.54 2pi2B1 LEU 149 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 2pi2B1 LEU 149 HD23 0.08 -0.02 -0.16 -0.04 0.89 0.75 2pi2B1 GLU 150 H 0.00 0.11 0.17 -0.55 8.60 8.34 2pi2B1 GLU 150 HA -0.00 0.23 0.83 -0.75 4.29 4.59 2pi2B1 GLU 150 HB2 0.00 -0.03 0.09 -0.04 2.09 2.11 2pi2B1 GLU 150 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 2pi2B1 GLU 150 HG2 -0.00 0.05 -0.08 -0.04 2.34 2.26 2pi2B1 GLU 150 HG3 -0.00 0.10 -0.14 -0.04 2.34 2.26 2pi2B1 ASP 151 H 0.00 0.10 0.08 -0.55 8.40 8.03 2pi2B1 ASP 151 HA -0.00 0.21 0.90 -0.75 4.63 4.98 2pi2B1 ASP 151 HB2 0.00 0.12 0.01 -0.04 2.71 2.80 2pi2B1 ASP 151 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 2pi2B1 MET 152 H -0.01 0.32 0.05 -0.55 8.47 8.27 2pi2B1 MET 152 HA -0.00 0.09 0.49 -0.75 4.52 4.34 2pi2B1 MET 152 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 2pi2B1 MET 152 HB3 -0.08 0.01 0.08 -0.04 2.03 2.01 2pi2B1 MET 152 HG2 -0.08 0.05 -0.10 -0.04 2.63 2.46 2pi2B1 MET 152 HG3 -0.16 0.08 0.00 -0.04 2.56 2.43 2pi2B1 MET 152 HE3 -1.23 0.00 0.01 -0.04 2.10 0.84 2pi2B1 ASN 153 H 0.02 0.13 -0.24 -0.55 8.53 7.89 2pi2B1 ASN 153 HA 0.03 0.10 0.64 -0.75 4.76 4.78 2pi2B1 ASN 153 HB2 0.01 0.01 -0.00 -0.04 2.88 2.86 2pi2B1 ASN 153 HB3 0.00 0.05 0.02 -0.04 2.79 2.82 2pi2B1 ASN 153 HD21 0.00 0.07 0.01 -0.04 7.03 7.08 2pi2B1 ASN 153 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 2pi2B1 GLU 154 H 0.03 0.39 -0.27 -0.55 8.60 8.20 2pi2B1 GLU 154 HA 0.02 0.08 0.50 -0.75 4.29 4.14 2pi2B1 GLU 154 HB2 0.04 0.19 0.13 -0.04 2.09 2.41 2pi2B1 GLU 154 HB3 0.04 0.02 -0.02 -0.04 1.99 1.99 2pi2B1 GLU 154 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 2pi2B1 GLU 154 HG3 0.02 -0.08 0.06 -0.04 2.34 2.30 2pi2B1 PHE 155 H 0.16 0.17 -0.30 -0.55 8.34 7.82 2pi2B1 PHE 155 HA -0.00 0.08 0.57 -0.75 4.62 4.51 2pi2B1 PHE 155 HB2 -0.17 -0.01 0.05 -0.04 3.15 2.97 2pi2B1 PHE 155 HB3 -0.17 0.15 0.20 -0.04 3.06 3.19 2pi2B1 PHE 155 HD2 -0.07 0.05 0.00 -0.04 7.28 7.22 2pi2B1 PHE 155 HE2 -0.01 0.02 -0.03 -0.04 7.38 7.31 2pi2B1 PHE 155 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2pi2B1 THR 156 H -0.04 0.30 -0.06 -0.55 8.28 7.93 2pi2B1 THR 156 HA -0.62 0.06 0.48 -0.75 4.39 3.56 2pi2B1 THR 156 HB -0.07 0.09 0.16 -0.04 4.32 4.46 2pi2B1 THR 156 HG23 -0.11 -0.00 -0.05 -0.04 1.22 1.02 2pi2B1 THR 157 H -0.06 0.62 -0.13 -0.55 8.28 8.16 2pi2B1 THR 157 HA -0.06 0.01 0.46 -0.75 4.39 4.04 2pi2B1 THR 157 HB 0.00 0.06 0.12 -0.04 4.32 4.46 2pi2B1 THR 157 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.11 2pi2B1 HIS 158 H 0.03 0.39 -0.39 -0.55 8.41 7.89 2pi2B1 HIS 158 HA -0.04 0.02 0.48 -0.75 4.63 4.34 2pi2B1 HIS 158 HB2 -0.01 0.07 0.12 -0.04 3.26 3.41 2pi2B1 HIS 158 HB3 -0.05 0.12 0.14 -0.04 3.20 3.37 2pi2B1 HIS 158 HD2 0.00 0.02 -0.14 -0.04 6.97 6.80 2pi2B1 HIS 158 HE1 0.01 0.06 -0.18 -0.04 7.75 7.60 2pi2B1 ILE 159 H -0.16 0.44 -0.13 -0.55 8.25 7.85 2pi2B1 ILE 159 HA -0.10 -0.00 0.45 -0.75 4.18 3.77 2pi2B1 ILE 159 HB -0.22 0.17 0.18 -0.04 1.89 1.98 2pi2B1 ILE 159 HG12 -0.09 -0.04 0.07 -0.04 1.49 1.39 2pi2B1 ILE 159 HG13 -0.31 0.08 0.11 -0.04 1.21 1.05 2pi2B1 ILE 159 HG23 -0.09 -0.02 -0.10 -0.04 0.93 0.68 2pi2B1 ILE 159 HD13 -0.36 -0.02 0.02 -0.04 0.88 0.48 2pi2B1 LEU 160 H -0.12 0.43 -0.16 -0.55 8.37 7.99 2pi2B1 LEU 160 HA -0.07 0.02 0.46 -0.75 4.35 4.00 2pi2B1 LEU 160 HB2 -0.07 0.11 0.17 -0.04 1.64 1.81 2pi2B1 LEU 160 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.55 2pi2B1 LEU 160 HG -0.09 0.15 0.05 -0.04 1.64 1.71 2pi2B1 LEU 160 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.80 2pi2B1 LEU 160 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 2pi2B1 GLU 161 H -0.11 0.60 -0.13 -0.55 8.60 8.40 2pi2B1 GLU 161 HA -0.07 -0.02 0.44 -0.75 4.29 3.89 2pi2B1 GLU 161 HB2 -0.17 0.09 0.20 -0.04 2.09 2.17 2pi2B1 GLU 161 HB3 -0.10 -0.03 0.03 -0.04 1.99 1.85 2pi2B1 GLU 161 HG2 -0.04 -0.05 0.03 -0.04 2.34 2.24 2pi2B1 GLU 161 HG3 -0.05 0.10 0.06 -0.04 2.34 2.41 2pi2B1 VAL 162 H -0.25 0.65 -0.09 -0.55 8.24 8.00 2pi2B1 VAL 162 HA -0.01 0.18 0.39 -0.75 4.13 3.94 2pi2B1 VAL 162 HB -0.13 0.12 0.10 -0.04 2.12 2.18 2pi2B1 VAL 162 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 2pi2B1 VAL 162 HG23 -0.33 0.04 -0.31 -0.04 0.95 0.31 2pi2B1 ILE 163 H -0.06 0.44 -0.21 -0.55 8.25 7.87 2pi2B1 ILE 163 HA -0.00 0.02 0.44 -0.75 4.18 3.88 2pi2B1 ILE 163 HB -0.04 0.10 0.18 -0.04 1.89 2.09 2pi2B1 ILE 163 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.40 2pi2B1 ILE 163 HG13 -0.05 0.01 0.05 -0.04 1.21 1.17 2pi2B1 ILE 163 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 2pi2B1 ILE 163 HD13 -0.04 -0.01 -0.00 -0.04 0.88 0.79 2pi2B1 ASN 164 H -0.03 0.56 -0.01 -0.55 8.53 8.49 2pi2B1 ASN 164 HA -0.01 0.02 0.49 -0.75 4.76 4.50 2pi2B1 ASN 164 HB2 -0.03 0.10 0.15 -0.04 2.88 3.06 2pi2B1 ASN 164 HB3 -0.04 0.03 0.08 -0.04 2.79 2.83 2pi2B1 ASN 164 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 2pi2B1 ASN 164 HD22 -0.03 0.02 -0.04 -0.04 7.74 7.64 2pi2B1 ALA 165 H -0.03 0.76 -0.03 -0.55 8.40 8.56 2pi2B1 ALA 165 HA -0.09 -0.03 0.52 -0.75 4.34 4.00 2pi2B1 ALA 165 HB3 -0.10 0.02 0.16 -0.04 1.41 1.46 2pi2B1 HIS 166 H 0.13 0.57 -0.11 -0.55 8.41 8.46 2pi2B1 HIS 166 HA -0.01 0.02 0.48 -0.75 4.63 4.37 2pi2B1 HIS 166 HB2 -0.02 0.11 0.17 -0.04 3.26 3.48 2pi2B1 HIS 166 HB3 -0.01 -0.06 0.05 -0.04 3.20 3.14 2pi2B1 HIS 166 HD2 -0.05 0.30 0.25 -0.04 6.97 7.43 2pi2B1 HIS 166 HE1 0.01 -0.03 -0.07 -0.04 7.75 7.62 2pi2B1 MET 167 H 0.05 0.52 -0.12 -0.55 8.47 8.38 2pi2B1 MET 167 HA 0.02 0.01 0.51 -0.75 4.52 4.31 2pi2B1 MET 167 HB2 0.01 0.08 0.17 -0.04 2.15 2.36 2pi2B1 MET 167 HB3 -0.00 0.06 0.20 -0.04 2.03 2.24 2pi2B1 MET 167 HG2 -0.00 -0.01 -0.13 -0.04 2.63 2.44 2pi2B1 MET 167 HG3 0.00 -0.03 0.05 -0.04 2.56 2.54 2pi2B1 MET 167 HE3 -0.01 -0.00 -0.02 -0.04 2.10 2.03 2pi2B1 VAL 168 H -0.02 0.67 -0.03 -0.55 8.24 8.31 2pi2B1 VAL 168 HA -0.02 0.03 0.45 -0.75 4.13 3.84 2pi2B1 VAL 168 HB -0.06 0.05 0.18 -0.04 2.12 2.25 2pi2B1 VAL 168 HG13 -0.04 -0.02 -0.03 -0.04 0.97 0.84 2pi2B1 VAL 168 HG23 -0.03 0.05 0.08 -0.04 0.95 1.01 2pi2B1 LEU 169 H -0.07 0.75 0.04 -0.55 8.37 8.54 2pi2B1 LEU 169 HA -0.04 -0.01 0.37 -0.75 4.35 3.92 2pi2B1 LEU 169 HB2 -0.13 0.15 0.14 -0.04 1.64 1.76 2pi2B1 LEU 169 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.53 2pi2B1 LEU 169 HG -0.15 -0.00 0.11 -0.04 1.64 1.55 2pi2B1 LEU 169 HD13 -0.17 -0.01 -0.04 -0.04 0.93 0.68 2pi2B1 LEU 169 HD23 -0.13 -0.02 0.02 -0.04 0.89 0.73 2pi2B1 SER 170 H -0.01 0.50 -0.29 -0.55 8.46 8.11 2pi2B1 SER 170 HA 0.01 0.03 0.63 -0.75 4.49 4.42 2pi2B1 SER 170 HB2 0.02 -0.09 0.08 -0.04 3.95 3.92 2pi2B1 SER 170 HB3 0.04 -0.06 0.14 -0.04 3.93 4.01 2pi2B1 LYS 171 H -0.00 0.39 -0.17 -0.55 8.42 8.08 2pi2B1 LYS 171 HA 0.00 0.20 0.66 -0.75 4.32 4.42 2pi2B1 LYS 171 HB2 -0.01 0.14 0.23 -0.04 1.87 2.19 2pi2B1 LYS 171 HB3 -0.00 -0.06 0.05 -0.04 1.79 1.73 2pi2B1 LYS 171 HG2 0.00 -0.03 0.06 -0.04 1.46 1.45 2pi2B1 LYS 171 HG3 -0.00 0.26 0.14 -0.04 1.46 1.82 2pi2B1 LYS 171 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 2pi2B1 LYS 171 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 2pi2B1 LYS 171 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 2pi2B1 LYS 171 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.87 2pi2B1 ALA 172 H -0.01 0.50 0.03 -0.55 8.40 8.38 2pi2B1 ALA 172 HA 0.00 0.02 0.43 -0.75 4.34 4.04 2pi2B1 ALA 172 HB3 -0.00 0.00 0.08 -0.04 1.41 1.45 2pi2B1 ASN 173 H 0.01 0.26 -0.44 -0.55 8.53 7.81 2pi2B1 ASN 173 HA 0.02 0.06 0.57 -0.75 4.76 4.65 2pi2B1 ASN 173 HB2 0.01 0.04 0.11 -0.04 2.88 3.00 2pi2B1 ASN 173 HB3 0.02 -0.05 0.02 -0.04 2.79 2.74 2pi2B1 ASN 173 HD21 0.03 -0.12 0.05 -0.04 7.03 6.95 2pi2B1 ASN 173 HD22 0.01 0.44 0.12 -0.04 7.74 8.28 2pi2B1 SER 174 H 0.01 0.26 -0.50 -0.55 8.46 7.68 2pi2B1 SER 174 HA 0.01 0.06 0.06 -0.75 4.49 3.87 2pi2B1 SER 174 HB2 0.01 0.53 0.68 -0.04 3.95 5.13 2pi2B1 SER 174 HB3 0.01 -0.08 0.15 -0.04 3.93 3.97