============================================================================= 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. PHE 19 1.000 -60.210 25.327 -21.544 -99.200 -91.000 PHE 26 1.000 -54.112 33.673 -16.935 -99.200 -91.000 HIS 34 0.900 -53.063 37.109 0.430 -99.200 -91.000 PHE 40 1.000 -48.511 33.944 -9.017 -99.200 -91.000 TYR 83 0.840 -43.113 30.471 -10.331 -99.200 -91.000 PHE 86 1.000 -43.121 33.260 -21.305 -99.200 -91.000 HIS 91 0.900 -35.387 41.986 -28.772 -99.200 -91.000 PHE 93 1.000 -44.757 37.143 -24.342 -99.200 -91.000 TYR 98 0.840 -49.672 33.575 -24.828 -99.200 -91.000 HIS 106 0.900 -58.259 27.510 -26.586 -99.200 -91.000 PHE 108 1.000 -58.479 28.867 -37.643 -99.200 -91.000 PHE 111 1.000 -55.504 23.523 -40.010 -99.200 -91.000 TYR 112 0.840 -50.724 24.930 -30.591 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pi2G1 VAL 2 HA 0.01 -0.00 0.15 -0.75 4.13 3.54 2pi2G1 VAL 2 HB 0.01 -0.04 0.02 -0.04 2.12 2.07 2pi2G1 VAL 2 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 2pi2G1 VAL 2 HG23 0.01 0.00 0.02 -0.04 0.95 0.94 2pi2G1 ASP 3 H 0.01 0.18 0.06 -0.55 8.40 8.10 2pi2G1 ASP 3 HA 0.02 -0.00 0.44 -0.75 4.63 4.33 2pi2G1 ASP 3 HB2 0.01 0.04 0.12 -0.04 2.71 2.85 2pi2G1 ASP 3 HB3 0.01 0.03 0.20 -0.04 2.70 2.90 2pi2G1 MET 4 H 0.02 0.16 0.15 -0.55 8.47 8.27 2pi2G1 MET 4 HA 0.02 0.14 0.29 -0.75 4.52 4.22 2pi2G1 MET 4 HB2 0.04 0.03 0.14 -0.04 2.15 2.32 2pi2G1 MET 4 HB3 0.03 0.08 0.01 -0.04 2.03 2.10 2pi2G1 MET 4 HG2 0.03 -0.02 0.13 -0.04 2.63 2.73 2pi2G1 MET 4 HG3 0.04 -0.04 -0.03 -0.04 2.56 2.48 2pi2G1 MET 4 HE3 0.03 -0.03 -0.04 -0.04 2.10 2.02 2pi2G1 MET 5 H 0.02 0.21 -0.55 -0.55 8.47 7.60 2pi2G1 MET 5 HA 0.02 0.11 0.46 -0.75 4.52 4.36 2pi2G1 MET 5 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 2pi2G1 MET 5 HB3 0.01 0.03 -0.05 -0.04 2.03 1.98 2pi2G1 MET 5 HG2 0.02 0.03 0.02 -0.04 2.63 2.66 2pi2G1 MET 5 HG3 0.02 -0.04 -0.05 -0.04 2.56 2.44 2pi2G1 MET 5 HE3 0.01 0.01 -0.03 -0.04 2.10 2.04 2pi2G1 ASP 6 H 0.02 0.13 -0.26 -0.55 8.40 7.74 2pi2G1 ASP 6 HA 0.01 0.14 0.60 -0.75 4.63 4.64 2pi2G1 ASP 6 HB2 0.01 0.04 0.03 -0.04 2.71 2.75 2pi2G1 ASP 6 HB3 0.01 -0.00 0.14 -0.04 2.70 2.81 2pi2G1 LEU 7 H 0.03 0.39 -0.51 -0.55 8.37 7.73 2pi2G1 LEU 7 HA 0.02 0.13 0.83 -0.75 4.35 4.58 2pi2G1 LEU 7 HB2 0.03 0.05 -0.03 -0.04 1.64 1.65 2pi2G1 LEU 7 HB3 0.04 0.12 0.06 -0.04 1.64 1.82 2pi2G1 LEU 7 HG 0.02 -0.12 -0.37 -0.04 1.64 1.13 2pi2G1 LEU 7 HD13 0.03 -0.02 -0.05 -0.04 0.93 0.85 2pi2G1 LEU 7 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2pi2G1 PRO 8 HA 0.04 0.06 0.60 -0.51 4.44 4.63 2pi2G1 PRO 8 HB2 0.06 0.08 -0.11 -0.04 2.28 2.26 2pi2G1 PRO 8 HB3 0.04 -0.05 0.04 -0.04 2.02 2.00 2pi2G1 PRO 8 HG2 0.03 -0.07 -0.02 -0.04 2.03 1.93 2pi2G1 PRO 8 HG3 0.02 -0.07 0.08 -0.04 2.03 2.02 2pi2G1 PRO 8 HD2 0.04 0.20 0.21 -0.04 3.68 4.08 2pi2G1 PRO 8 HD3 0.02 0.14 0.20 -0.04 3.65 3.98 2pi2G1 ARG 9 H 0.06 0.18 0.11 -0.55 8.46 8.27 2pi2G1 ARG 9 HA 0.07 0.29 0.60 -0.75 4.34 4.55 2pi2G1 ARG 9 HB2 0.07 -0.06 -0.06 -0.04 1.90 1.81 2pi2G1 ARG 9 HB3 0.07 -0.03 -0.45 -0.04 1.80 1.34 2pi2G1 ARG 9 HG2 0.06 -0.05 -0.15 -0.04 1.67 1.48 2pi2G1 ARG 9 HG3 0.05 0.15 -0.53 -0.04 1.67 1.30 2pi2G1 ARG 9 HD2 0.06 -0.11 -0.11 -0.04 3.22 3.01 2pi2G1 ARG 9 HD3 0.04 -0.06 -0.17 -0.04 3.22 2.99 2pi2G1 SER 10 H 0.07 0.58 0.19 -0.55 8.46 8.76 2pi2G1 SER 10 HA 0.09 0.08 0.51 -0.75 4.49 4.42 2pi2G1 SER 10 HB2 0.22 0.04 0.04 -0.04 3.95 4.21 2pi2G1 SER 10 HB3 -0.10 0.03 0.13 -0.04 3.93 3.94 2pi2G1 ARG 11 H 0.07 0.19 0.18 -0.55 8.46 8.35 2pi2G1 ARG 11 HA 0.07 0.23 0.84 -0.75 4.34 4.73 2pi2G1 ARG 11 HB2 0.03 0.01 0.20 -0.04 1.90 2.09 2pi2G1 ARG 11 HB3 0.09 -0.04 0.05 -0.04 1.80 1.86 2pi2G1 ARG 11 HG2 0.16 0.00 0.01 -0.04 1.67 1.81 2pi2G1 ARG 11 HG3 0.14 0.07 0.05 -0.04 1.67 1.89 2pi2G1 ARG 11 HD2 0.12 0.03 0.00 -0.04 3.22 3.33 2pi2G1 ARG 11 HD3 0.30 -0.06 -0.02 -0.04 3.22 3.40 2pi2G1 ILE 12 H -0.03 0.45 0.30 -0.55 8.25 8.42 2pi2G1 ILE 12 HA -0.14 0.21 0.93 -0.75 4.18 4.42 2pi2G1 ILE 12 HB -0.23 -0.08 0.06 -0.04 1.89 1.60 2pi2G1 ILE 12 HG12 -0.04 0.03 -0.13 -0.04 1.49 1.30 2pi2G1 ILE 12 HG13 0.06 -0.09 -0.31 -0.04 1.21 0.82 2pi2G1 ILE 12 HG23 -0.75 0.06 -0.34 -0.04 0.93 -0.15 2pi2G1 ILE 12 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 2pi2G1 ASN 13 H -0.14 0.15 0.12 -0.55 8.53 8.10 2pi2G1 ASN 13 HA -0.42 0.23 0.60 -0.75 4.76 4.41 2pi2G1 ASN 13 HB2 -0.08 -0.20 0.23 -0.04 2.88 2.79 2pi2G1 ASN 13 HB3 -0.14 0.11 0.12 -0.04 2.79 2.84 2pi2G1 ASN 13 HD21 -0.05 0.10 -0.05 -0.04 7.03 6.99 2pi2G1 ASN 13 HD22 -0.07 0.01 -0.00 -0.04 7.74 7.64 2pi2G1 ALA 14 H 0.07 0.11 0.11 -0.55 8.40 8.14 2pi2G1 ALA 14 HA 0.32 0.16 0.29 -0.75 4.34 4.36 2pi2G1 ALA 14 HB3 0.19 0.05 -0.13 -0.04 1.41 1.48 2pi2G1 GLY 15 H 0.04 0.03 -0.13 -0.55 8.43 7.82 2pi2G1 GLY 15 HA2 0.04 0.13 0.41 -0.51 4.01 4.08 2pi2G1 GLY 15 HA3 0.02 0.05 0.28 -0.51 4.01 3.85 2pi2G1 MET 16 H 0.04 0.29 -0.68 -0.55 8.47 7.57 2pi2G1 MET 16 HA 0.09 0.21 0.80 -0.75 4.52 4.87 2pi2G1 MET 16 HB2 -0.09 0.07 0.04 -0.04 2.15 2.13 2pi2G1 MET 16 HB3 0.05 0.07 0.03 -0.04 2.03 2.14 2pi2G1 MET 16 HG2 -0.05 0.10 -0.07 -0.04 2.63 2.58 2pi2G1 MET 16 HG3 -0.07 -0.17 -0.18 -0.04 2.56 2.10 2pi2G1 MET 16 HE3 -0.22 0.01 -0.08 -0.04 2.10 1.77 2pi2G1 LEU 17 H 0.09 0.38 -0.11 -0.55 8.37 8.18 2pi2G1 LEU 17 HA 0.12 0.06 0.22 -0.75 4.35 4.00 2pi2G1 LEU 17 HB2 0.06 0.11 0.19 -0.04 1.64 1.96 2pi2G1 LEU 17 HB3 0.04 0.04 -0.00 -0.04 1.64 1.68 2pi2G1 LEU 17 HG 0.15 -0.03 0.04 -0.04 1.64 1.76 2pi2G1 LEU 17 HD13 -0.00 0.06 0.11 -0.04 0.93 1.06 2pi2G1 LEU 17 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.68 2pi2G1 ALA 18 H 0.07 0.13 -0.28 -0.55 8.40 7.77 2pi2G1 ALA 18 HA 0.04 0.10 0.42 -0.75 4.34 4.15 2pi2G1 ALA 18 HB3 0.02 0.02 0.03 -0.04 1.41 1.44 2pi2G1 GLN 19 H 0.12 0.23 -0.38 -0.55 8.47 7.89 2pi2G1 GLN 19 HA -0.05 0.11 0.63 -0.75 4.36 4.30 2pi2G1 GLN 19 HB2 0.11 0.10 0.04 -0.04 2.15 2.36 2pi2G1 GLN 19 HB3 -0.14 -0.00 0.13 -0.04 2.02 1.96 2pi2G1 GLN 19 HG2 -0.01 -0.00 0.02 -0.04 2.40 2.36 2pi2G1 GLN 19 HG3 0.03 -0.11 -0.02 -0.04 2.39 2.25 2pi2G1 GLN 19 HE21 0.06 -0.04 0.00 -0.04 6.97 6.95 2pi2G1 GLN 19 HE22 0.06 0.05 0.01 -0.04 7.69 7.77 2pi2G1 PHE 20 H 0.20 0.29 -0.44 -0.55 8.34 7.83 2pi2G1 PHE 20 HA 0.02 0.23 0.81 -0.75 4.62 4.92 2pi2G1 PHE 20 HB2 0.03 0.02 -0.02 -0.04 3.15 3.13 2pi2G1 PHE 20 HB3 0.04 -0.06 0.10 -0.04 3.06 3.10 2pi2G1 PHE 20 HD2 0.02 0.14 -0.08 -0.04 7.28 7.31 2pi2G1 PHE 20 HE2 -0.01 -0.03 -0.05 -0.04 7.38 7.25 2pi2G1 PHE 20 HZ 0.18 0.01 -0.06 -0.04 7.32 7.41 2pi2G1 ILE 21 H 0.04 0.16 -0.24 -0.55 8.25 7.66 2pi2G1 ILE 21 HA 0.06 0.02 0.31 -0.75 4.18 3.81 2pi2G1 ILE 21 HB 0.01 -0.01 0.04 -0.04 1.89 1.89 2pi2G1 ILE 21 HG12 0.02 0.15 0.07 -0.04 1.49 1.69 2pi2G1 ILE 21 HG13 0.01 -0.03 0.06 -0.04 1.21 1.21 2pi2G1 ILE 21 HG23 0.01 0.01 -0.20 -0.04 0.93 0.70 2pi2G1 ILE 21 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 2pi2G1 ASP 22 H 0.04 0.46 0.16 -0.55 8.40 8.52 2pi2G1 ASP 22 HA 0.03 0.08 0.37 -0.75 4.63 4.36 2pi2G1 ASP 22 HB2 0.01 -0.12 -0.19 -0.04 2.71 2.38 2pi2G1 ASP 22 HB3 0.02 0.13 0.09 -0.04 2.70 2.90 2pi2G1 LYS 23 H 0.11 0.48 -0.32 -0.55 8.42 8.13 2pi2G1 LYS 23 HA 0.09 0.17 0.83 -0.75 4.32 4.65 2pi2G1 LYS 23 HB2 0.32 0.04 0.05 -0.04 1.87 2.23 2pi2G1 LYS 23 HB3 0.24 0.04 0.05 -0.04 1.79 2.08 2pi2G1 LYS 23 HG2 0.06 0.00 -0.17 -0.04 1.46 1.30 2pi2G1 LYS 23 HG3 0.05 0.08 -0.21 -0.04 1.46 1.34 2pi2G1 LYS 23 HD2 -0.10 -0.01 -0.00 -0.04 1.69 1.53 2pi2G1 LYS 23 HD3 0.11 -0.00 0.01 -0.04 1.68 1.75 2pi2G1 LYS 23 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 2pi2G1 LYS 23 HE3 -0.06 -0.04 -0.00 -0.04 2.99 2.84 2pi2G1 PRO 24 HA 0.06 0.18 0.81 -0.51 4.44 4.97 2pi2G1 PRO 24 HB2 0.07 0.10 0.15 -0.04 2.28 2.55 2pi2G1 PRO 24 HB3 0.05 -0.02 0.10 -0.04 2.02 2.11 2pi2G1 PRO 24 HG2 0.06 0.10 0.12 -0.04 2.03 2.27 2pi2G1 PRO 24 HG3 0.05 0.01 0.09 -0.04 2.03 2.13 2pi2G1 PRO 24 HD2 0.10 0.08 0.27 -0.04 3.68 4.09 2pi2G1 PRO 24 HD3 0.07 0.16 0.29 -0.04 3.65 4.13 2pi2G1 VAL 25 H 0.06 0.70 0.47 -0.55 8.24 8.91 2pi2G1 VAL 25 HA 0.02 0.09 0.97 -0.75 4.13 4.46 2pi2G1 VAL 25 HB -0.03 -0.01 0.01 -0.04 2.12 2.05 2pi2G1 VAL 25 HG13 -0.02 0.04 -0.29 -0.04 0.97 0.66 2pi2G1 VAL 25 HG23 0.06 -0.02 -0.24 -0.04 0.95 0.71 2pi2G1 CYS 26 H 0.03 0.81 0.19 -0.55 8.50 8.98 2pi2G1 CYS 26 HA 0.09 0.30 0.87 -0.75 4.58 5.09 2pi2G1 CYS 26 HB2 0.08 0.03 -0.23 -0.04 2.97 2.82 2pi2G1 CYS 26 HB3 0.10 -0.04 -0.07 -0.04 2.97 2.92 2pi2G1 PHE 27 H 0.18 0.65 0.18 -0.55 8.34 8.80 2pi2G1 PHE 27 HA 0.03 0.21 0.91 -0.75 4.62 5.01 2pi2G1 PHE 27 HB2 -0.02 0.01 -0.15 -0.04 3.15 2.95 2pi2G1 PHE 27 HB3 -0.02 -0.04 0.04 -0.04 3.06 3.01 2pi2G1 PHE 27 HD2 -0.02 0.00 -0.44 -0.04 7.28 6.78 2pi2G1 PHE 27 HE2 -0.00 -0.07 -0.46 -0.04 7.38 6.81 2pi2G1 PHE 27 HZ 0.01 -0.02 -0.14 -0.04 7.32 7.12 2pi2G1 VAL 28 H -0.16 0.27 0.18 -0.55 8.24 7.98 2pi2G1 VAL 28 HA -0.19 0.28 1.03 -0.75 4.13 4.49 2pi2G1 VAL 28 HB -0.54 -0.03 0.10 -0.04 2.12 1.60 2pi2G1 VAL 28 HG13 -0.70 -0.01 -0.17 -0.04 0.97 0.05 2pi2G1 VAL 28 HG23 -0.35 0.01 -0.10 -0.04 0.95 0.47 2pi2G1 GLY 29 H -0.08 0.66 0.33 -0.55 8.43 8.79 2pi2G1 GLY 29 HA2 0.03 0.04 0.50 -0.51 4.01 4.07 2pi2G1 GLY 29 HA3 0.21 0.02 0.18 -0.51 4.01 3.91 2pi2G1 ARG 30 H 0.08 0.54 0.30 -0.55 8.46 8.83 2pi2G1 ARG 30 HA 0.01 0.25 0.75 -0.75 4.34 4.60 2pi2G1 ARG 30 HB2 0.06 -0.06 0.07 -0.04 1.90 1.93 2pi2G1 ARG 30 HB3 0.05 -0.04 0.13 -0.04 1.80 1.91 2pi2G1 ARG 30 HG2 0.02 0.15 -0.18 -0.04 1.67 1.61 2pi2G1 ARG 30 HG3 0.03 -0.06 -0.03 -0.04 1.67 1.57 2pi2G1 ARG 30 HD2 0.03 0.03 -0.04 -0.04 3.22 3.21 2pi2G1 ARG 30 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.20 2pi2G1 LEU 31 H -0.02 0.67 0.28 -0.55 8.37 8.75 2pi2G1 LEU 31 HA 0.05 0.09 0.63 -0.75 4.35 4.36 2pi2G1 LEU 31 HB2 -0.11 0.02 -0.06 -0.04 1.64 1.45 2pi2G1 LEU 31 HB3 -0.06 -0.15 0.09 -0.04 1.64 1.48 2pi2G1 LEU 31 HG -0.01 -0.00 -0.36 -0.04 1.64 1.22 2pi2G1 LEU 31 HD13 -0.16 0.01 -0.13 -0.04 0.93 0.60 2pi2G1 LEU 31 HD23 -0.09 0.06 -0.19 -0.04 0.89 0.63 2pi2G1 GLU 32 H 0.06 0.66 0.45 -0.55 8.60 9.21 2pi2G1 GLU 32 HA 0.02 0.15 0.81 -0.75 4.29 4.51 2pi2G1 GLU 32 HB2 0.04 -0.02 0.01 -0.04 2.09 2.08 2pi2G1 GLU 32 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.96 2pi2G1 GLU 32 HG2 0.05 0.15 -0.05 -0.04 2.34 2.44 2pi2G1 GLU 32 HG3 0.04 -0.07 -0.15 -0.04 2.34 2.13 2pi2G1 LYS 33 H 0.06 0.27 0.24 -0.55 8.42 8.43 2pi2G1 LYS 33 HA 0.02 0.15 0.73 -0.75 4.32 4.46 2pi2G1 LYS 33 HB2 0.03 0.11 -0.35 -0.04 1.87 1.61 2pi2G1 LYS 33 HB3 0.04 -0.11 -0.04 -0.04 1.79 1.64 2pi2G1 LYS 33 HG2 0.05 -0.04 -0.31 -0.04 1.46 1.11 2pi2G1 LYS 33 HG3 0.02 0.07 0.01 -0.04 1.46 1.52 2pi2G1 LYS 33 HD2 0.03 -0.05 -0.12 -0.04 1.69 1.52 2pi2G1 LYS 33 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 2pi2G1 LYS 33 HE2 0.01 0.08 -0.04 -0.04 2.99 3.00 2pi2G1 LYS 33 HE3 0.02 -0.05 -0.11 -0.04 2.99 2.81 2pi2G1 ILE 34 H 0.02 0.26 0.15 -0.55 8.25 8.13 2pi2G1 ILE 34 HA 0.14 0.12 1.02 -0.75 4.18 4.70 2pi2G1 ILE 34 HB -0.00 -0.00 0.13 -0.04 1.89 1.97 2pi2G1 ILE 34 HG12 -0.11 0.01 0.03 -0.04 1.49 1.38 2pi2G1 ILE 34 HG13 -0.05 -0.10 -0.17 -0.04 1.21 0.85 2pi2G1 ILE 34 HG23 0.04 0.08 -0.00 -0.04 0.93 1.01 2pi2G1 ILE 34 HD13 -0.11 0.04 0.06 -0.04 0.88 0.83 2pi2G1 HIS 35 H 0.19 0.52 0.14 -0.55 8.41 8.71 2pi2G1 HIS 35 HA 0.01 0.13 0.45 -0.75 4.63 4.47 2pi2G1 HIS 35 HB2 0.01 0.03 0.03 -0.04 3.26 3.29 2pi2G1 HIS 35 HB3 0.02 -0.17 0.14 -0.04 3.20 3.15 2pi2G1 HIS 35 HD2 -0.00 0.02 -0.01 -0.04 6.97 6.94 2pi2G1 HIS 35 HE1 -0.00 0.06 -0.00 -0.04 7.75 7.76 2pi2G1 PRO 36 HA -0.08 0.14 0.43 -0.51 4.44 4.42 2pi2G1 PRO 36 HB2 -0.13 0.05 -0.01 -0.04 2.28 2.15 2pi2G1 PRO 36 HB3 -0.13 0.06 0.13 -0.04 2.02 2.03 2pi2G1 PRO 36 HG2 -0.67 -0.02 0.10 -0.04 2.03 1.41 2pi2G1 PRO 36 HG3 -0.30 0.07 0.09 -0.04 2.03 1.85 2pi2G1 PRO 36 HD2 -1.16 0.04 0.24 -0.04 3.68 2.76 2pi2G1 PRO 36 HD3 -0.28 0.20 0.20 -0.04 3.65 3.73 2pi2G1 THR 37 H 0.15 0.04 -0.23 -0.55 8.28 7.68 2pi2G1 THR 37 HA 0.06 0.16 0.51 -0.75 4.39 4.36 2pi2G1 THR 37 HB 0.10 0.08 0.04 -0.04 4.32 4.50 2pi2G1 THR 37 HG23 0.17 0.01 0.01 -0.04 1.22 1.37 2pi2G1 GLY 38 H 0.13 0.42 -0.33 -0.55 8.43 8.09 2pi2G1 GLY 38 HA2 0.08 0.10 0.32 -0.51 4.01 4.00 2pi2G1 GLY 38 HA3 0.05 0.15 0.57 -0.51 4.01 4.28 2pi2G1 LYS 39 H 0.11 -0.01 -0.31 -0.55 8.42 7.66 2pi2G1 LYS 39 HA 0.06 0.23 0.56 -0.75 4.32 4.41 2pi2G1 LYS 39 HB2 0.01 -0.09 -0.07 -0.04 1.87 1.69 2pi2G1 LYS 39 HB3 -0.00 0.12 0.06 -0.04 1.79 1.92 2pi2G1 LYS 39 HG2 0.03 0.02 -0.46 -0.04 1.46 1.01 2pi2G1 LYS 39 HG3 0.05 0.07 -0.30 -0.04 1.46 1.24 2pi2G1 LYS 39 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 2pi2G1 LYS 39 HD3 0.01 -0.08 -0.06 -0.04 1.68 1.51 2pi2G1 LYS 39 HE2 0.01 0.08 -0.30 -0.04 2.99 2.74 2pi2G1 LYS 39 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 2pi2G1 MET 40 H 0.11 0.17 -0.12 -0.55 8.47 8.08 2pi2G1 MET 40 HA -0.11 0.38 0.76 -0.75 4.52 4.80 2pi2G1 MET 40 HB2 -0.16 0.07 -0.14 -0.04 2.15 1.88 2pi2G1 MET 40 HB3 -0.09 -0.16 0.01 -0.04 2.03 1.74 2pi2G1 MET 40 HG2 -0.16 0.21 0.05 -0.04 2.63 2.69 2pi2G1 MET 40 HG3 -0.16 -0.03 -0.06 -0.04 2.56 2.28 2pi2G1 MET 40 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 2pi2G1 PHE 41 H -0.37 0.69 0.37 -0.55 8.34 8.48 2pi2G1 PHE 41 HA -0.02 0.03 0.39 -0.75 4.62 4.27 2pi2G1 PHE 41 HB2 -0.06 0.09 0.26 -0.04 3.15 3.39 2pi2G1 PHE 41 HB3 -0.06 0.03 0.26 -0.04 3.06 3.25 2pi2G1 PHE 41 HD2 -0.10 0.01 -0.36 -0.04 7.28 6.80 2pi2G1 PHE 41 HE2 -0.15 0.02 -0.22 -0.04 7.38 6.99 2pi2G1 PHE 41 HZ -0.23 0.00 -0.19 -0.04 7.32 6.86 2pi2G1 ILE 42 H 0.15 0.63 0.39 -0.55 8.25 8.87 2pi2G1 ILE 42 HA -0.08 0.30 1.12 -0.75 4.18 4.76 2pi2G1 ILE 42 HB 0.04 -0.10 0.14 -0.04 1.89 1.93 2pi2G1 ILE 42 HG12 0.02 -0.06 -0.21 -0.04 1.49 1.20 2pi2G1 ILE 42 HG13 0.01 0.03 -0.10 -0.04 1.21 1.10 2pi2G1 ILE 42 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.70 2pi2G1 ILE 42 HD13 -0.05 0.03 -0.14 -0.04 0.88 0.67 2pi2G1 LEU 43 H -0.10 0.69 0.32 -0.55 8.37 8.74 2pi2G1 LEU 43 HA 0.10 0.25 0.82 -0.75 4.35 4.77 2pi2G1 LEU 43 HB2 0.03 -0.03 -0.07 -0.04 1.64 1.53 2pi2G1 LEU 43 HB3 0.24 -0.05 -0.24 -0.04 1.64 1.55 2pi2G1 LEU 43 HG 0.13 -0.03 -0.28 -0.04 1.64 1.43 2pi2G1 LEU 43 HD13 0.20 -0.00 -0.17 -0.04 0.93 0.92 2pi2G1 LEU 43 HD23 0.17 0.03 -0.29 -0.04 0.89 0.75 2pi2G1 SER 44 H 0.11 0.57 0.23 -0.55 8.46 8.82 2pi2G1 SER 44 HA 0.14 0.22 0.77 -0.75 4.49 4.87 2pi2G1 SER 44 HB2 0.07 -0.02 -0.10 -0.04 3.95 3.86 2pi2G1 SER 44 HB3 0.06 0.02 -0.09 -0.04 3.93 3.88 2pi2G1 ASP 45 H 0.16 0.66 0.31 -0.55 8.40 8.97 2pi2G1 ASP 45 HA 0.01 0.31 0.75 -0.75 4.63 4.95 2pi2G1 ASP 45 HB2 -0.13 0.03 0.32 -0.04 2.71 2.89 2pi2G1 ASP 45 HB3 -0.11 0.11 0.17 -0.04 2.70 2.82 2pi2G1 GLY 46 H 0.03 0.25 0.21 -0.55 8.43 8.38 2pi2G1 GLY 46 HA2 0.06 0.06 0.36 -0.51 4.01 3.98 2pi2G1 GLY 46 HA3 0.06 0.19 0.28 -0.51 4.01 4.03 2pi2G1 GLU 47 H 0.02 -0.07 -0.41 -0.55 8.60 7.60 2pi2G1 GLU 47 HA 0.01 0.26 0.79 -0.75 4.29 4.61 2pi2G1 GLU 47 HB2 0.01 -0.15 0.05 -0.04 2.09 1.96 2pi2G1 GLU 47 HB3 0.02 0.07 0.11 -0.04 1.99 2.14 2pi2G1 GLU 47 HG2 0.00 0.09 0.05 -0.04 2.34 2.44 2pi2G1 GLU 47 HG3 -0.00 -0.03 -0.10 -0.04 2.34 2.17 2pi2G1 GLY 48 H 0.04 0.47 -0.21 -0.55 8.43 8.18 2pi2G1 GLY 48 HA2 0.05 0.07 0.26 -0.51 4.01 3.88 2pi2G1 GLY 48 HA3 0.03 0.11 0.38 -0.51 4.01 4.03 2pi2G1 LYS 49 H 0.06 -0.12 -0.19 -0.55 8.42 7.61 2pi2G1 LYS 49 HA 0.05 0.27 0.90 -0.75 4.32 4.78 2pi2G1 LYS 49 HB2 0.06 -0.22 0.05 -0.04 1.87 1.72 2pi2G1 LYS 49 HB3 0.06 0.10 0.01 -0.04 1.79 1.92 2pi2G1 LYS 49 HG2 0.03 0.06 -0.20 -0.04 1.46 1.31 2pi2G1 LYS 49 HG3 0.03 0.00 -0.04 -0.04 1.46 1.41 2pi2G1 LYS 49 HD2 0.03 -0.01 0.04 -0.04 1.69 1.71 2pi2G1 LYS 49 HD3 0.03 0.15 -0.25 -0.04 1.68 1.57 2pi2G1 LYS 49 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2pi2G1 LYS 49 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 2pi2G1 ASN 50 H 0.05 0.19 0.17 -0.55 8.53 8.39 2pi2G1 ASN 50 HA 0.09 0.22 0.68 -0.75 4.76 4.99 2pi2G1 ASN 50 HB2 0.01 -0.00 0.08 -0.04 2.88 2.93 2pi2G1 ASN 50 HB3 -0.01 0.02 -0.12 -0.04 2.79 2.65 2pi2G1 ASN 50 HD21 0.02 0.03 -0.07 -0.04 7.03 6.97 2pi2G1 ASN 50 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 2pi2G1 GLY 51 H -0.06 0.92 0.44 -0.55 8.43 9.18 2pi2G1 GLY 51 HA2 -0.17 0.18 0.88 -0.51 4.01 4.39 2pi2G1 GLY 51 HA3 -0.65 0.00 0.31 -0.51 4.01 3.17 2pi2G1 THR 52 H -0.18 0.24 0.17 -0.55 8.28 7.96 2pi2G1 THR 52 HA -0.20 0.18 0.91 -0.75 4.39 4.53 2pi2G1 THR 52 HB -0.13 -0.00 0.16 -0.04 4.32 4.30 2pi2G1 THR 52 HG23 -0.14 -0.00 -0.18 -0.04 1.22 0.86 2pi2G1 ILE 53 H -0.41 0.82 0.42 -0.55 8.25 8.53 2pi2G1 ILE 53 HA -0.35 0.18 0.98 -0.75 4.18 4.23 2pi2G1 ILE 53 HB -1.71 -0.09 0.06 -0.04 1.89 0.10 2pi2G1 ILE 53 HG12 -0.54 0.06 -0.13 -0.04 1.49 0.85 2pi2G1 ILE 53 HG13 -0.54 -0.02 -0.18 -0.04 1.21 0.43 2pi2G1 ILE 53 HG23 -0.44 0.02 -0.15 -0.04 0.93 0.32 2pi2G1 ILE 53 HD13 -0.48 0.00 -0.34 -0.04 0.88 0.03 2pi2G1 GLU 54 H -0.20 0.81 0.40 -0.55 8.60 9.07 2pi2G1 GLU 54 HA -0.15 0.21 1.03 -0.75 4.29 4.62 2pi2G1 GLU 54 HB2 -0.10 -0.05 0.03 -0.04 2.09 1.93 2pi2G1 GLU 54 HB3 -0.08 0.10 0.05 -0.04 1.99 2.02 2pi2G1 GLU 54 HG2 -0.13 0.05 -0.03 -0.04 2.34 2.20 2pi2G1 GLU 54 HG3 -0.14 -0.09 -0.27 -0.04 2.34 1.80 2pi2G1 LEU 55 H -0.04 0.65 0.28 -0.55 8.37 8.71 2pi2G1 LEU 55 HA 0.01 0.16 0.91 -0.75 4.35 4.68 2pi2G1 LEU 55 HB2 0.05 -0.03 -0.05 -0.04 1.64 1.57 2pi2G1 LEU 55 HB3 0.07 0.10 0.05 -0.04 1.64 1.82 2pi2G1 LEU 55 HG 0.05 -0.11 -0.53 -0.04 1.64 1.01 2pi2G1 LEU 55 HD13 0.22 -0.01 -0.14 -0.04 0.93 0.96 2pi2G1 LEU 55 HD23 0.20 0.02 -0.09 -0.04 0.89 0.97 2pi2G1 MET 56 H 0.03 0.18 0.16 -0.55 8.47 8.29 2pi2G1 MET 56 HA 0.00 0.11 0.72 -0.75 4.52 4.60 2pi2G1 MET 56 HB2 0.02 0.01 0.15 -0.04 2.15 2.29 2pi2G1 MET 56 HB3 0.01 0.01 0.01 -0.04 2.03 2.02 2pi2G1 MET 56 HG2 0.00 -0.00 0.03 -0.04 2.63 2.62 2pi2G1 MET 56 HG3 0.00 -0.03 -0.05 -0.04 2.56 2.44 2pi2G1 MET 56 HE3 0.01 0.01 -0.01 -0.04 2.10 2.08 2pi2G1 GLU 57 H 0.04 0.09 0.06 -0.55 8.60 8.24 2pi2G1 GLU 57 HA 0.03 0.21 0.79 -0.75 4.29 4.56 2pi2G1 GLU 57 HB2 0.04 0.02 -0.01 -0.04 2.09 2.10 2pi2G1 GLU 57 HB3 0.03 0.05 0.07 -0.04 1.99 2.09 2pi2G1 GLU 57 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 2pi2G1 GLU 57 HG3 0.02 0.04 -0.30 -0.04 2.34 2.06 2pi2G1 PRO 58 HA 0.06 0.12 0.09 -0.51 4.44 4.19 2pi2G1 PRO 58 HB2 0.03 0.03 -0.09 -0.04 2.28 2.21 2pi2G1 PRO 58 HB3 0.04 0.19 0.09 -0.04 2.02 2.30 2pi2G1 PRO 58 HG2 0.03 0.01 0.04 -0.04 2.03 2.07 2pi2G1 PRO 58 HG3 0.03 0.03 -0.00 -0.04 2.03 2.05 2pi2G1 PRO 58 HD2 0.03 0.07 0.14 -0.04 3.68 3.87 2pi2G1 PRO 58 HD3 0.03 0.14 0.14 -0.04 3.65 3.91 2pi2G1 LEU 59 H 0.06 0.49 0.28 -0.55 8.37 8.64 2pi2G1 LEU 59 HA 0.09 -0.01 0.51 -0.75 4.35 4.18 2pi2G1 LEU 59 HB2 0.01 -0.03 0.17 -0.04 1.64 1.74 2pi2G1 LEU 59 HB3 -0.01 0.13 0.05 -0.04 1.64 1.76 2pi2G1 LEU 59 HG 0.06 0.11 0.06 -0.04 1.64 1.83 2pi2G1 LEU 59 HD13 -0.24 -0.02 0.02 -0.04 0.93 0.65 2pi2G1 LEU 59 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.69 2pi2G1 ASP 60 H 0.07 0.10 0.18 -0.55 8.40 8.20 2pi2G1 ASP 60 HA 0.03 0.20 0.73 -0.75 4.63 4.84 2pi2G1 ASP 60 HB2 0.02 -0.02 0.12 -0.04 2.71 2.80 2pi2G1 ASP 60 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 2pi2G1 GLU 61 H 0.04 0.12 -0.06 -0.55 8.60 8.15 2pi2G1 GLU 61 HA 0.01 0.15 0.71 -0.75 4.29 4.41 2pi2G1 GLU 61 HB2 0.02 0.10 -0.01 -0.04 2.09 2.16 2pi2G1 GLU 61 HB3 0.03 0.04 -0.08 -0.04 1.99 1.94 2pi2G1 GLU 61 HG2 0.09 -0.05 -0.08 -0.04 2.34 2.27 2pi2G1 GLU 61 HG3 0.10 -0.05 -0.07 -0.04 2.34 2.28 2pi2G1 GLU 62 H -0.01 0.13 0.08 -0.55 8.60 8.25 2pi2G1 GLU 62 HA -0.07 0.09 0.65 -0.75 4.29 4.20 2pi2G1 GLU 62 HB2 -0.03 0.01 0.08 -0.04 2.09 2.11 2pi2G1 GLU 62 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 2pi2G1 GLU 62 HG2 -0.06 0.09 -0.15 -0.04 2.34 2.19 2pi2G1 GLU 62 HG3 -0.05 -0.00 0.06 -0.04 2.34 2.30 2pi2G1 ILE 63 H -0.17 0.17 0.17 -0.55 8.25 7.88 2pi2G1 ILE 63 HA -0.10 0.19 0.84 -0.75 4.18 4.36 2pi2G1 ILE 63 HB -0.31 -0.00 -0.03 -0.04 1.89 1.51 2pi2G1 ILE 63 HG12 -0.46 0.01 0.04 -0.04 1.49 1.04 2pi2G1 ILE 63 HG13 -0.45 -0.02 -0.19 -0.04 1.21 0.51 2pi2G1 ILE 63 HG23 -0.32 0.03 -0.21 -0.04 0.93 0.39 2pi2G1 ILE 63 HD13 -1.44 -0.00 -0.13 -0.04 0.88 -0.73 2pi2G1 SER 64 H -0.09 0.34 0.14 -0.55 8.46 8.30 2pi2G1 SER 64 HA -0.08 0.11 0.51 -0.75 4.49 4.28 2pi2G1 SER 64 HB2 -0.03 -0.03 0.08 -0.04 3.95 3.94 2pi2G1 SER 64 HB3 -0.05 0.11 -0.21 -0.04 3.93 3.75 2pi2G1 GLY 65 H -0.03 0.19 0.18 -0.55 8.43 8.23 2pi2G1 GLY 65 HA2 0.00 0.04 0.37 -0.51 4.01 3.92 2pi2G1 GLY 65 HA3 -0.00 0.09 0.45 -0.51 4.01 4.04 2pi2G1 ILE 66 H -0.01 0.18 0.25 -0.55 8.25 8.12 2pi2G1 ILE 66 HA -0.10 0.22 0.75 -0.75 4.18 4.30 2pi2G1 ILE 66 HB -0.12 0.03 0.18 -0.04 1.89 1.94 2pi2G1 ILE 66 HG12 0.07 -0.05 0.05 -0.04 1.49 1.52 2pi2G1 ILE 66 HG13 0.22 -0.03 0.01 -0.04 1.21 1.37 2pi2G1 ILE 66 HG23 -0.68 -0.01 -0.17 -0.04 0.93 0.03 2pi2G1 ILE 66 HD13 0.10 0.01 -0.16 -0.04 0.88 0.79 2pi2G1 VAL 67 H -0.18 0.75 0.43 -0.55 8.24 8.70 2pi2G1 VAL 67 HA -0.19 0.20 1.09 -0.75 4.13 4.48 2pi2G1 VAL 67 HB -0.04 -0.02 0.02 -0.04 2.12 2.04 2pi2G1 VAL 67 HG13 -0.09 -0.00 -0.27 -0.04 0.97 0.57 2pi2G1 VAL 67 HG23 -0.18 0.01 -0.31 -0.04 0.95 0.43 2pi2G1 GLU 68 H -0.22 0.79 0.35 -0.55 8.60 8.98 2pi2G1 GLU 68 HA -0.19 0.19 0.96 -0.75 4.29 4.49 2pi2G1 GLU 68 HB2 -0.71 -0.04 0.01 -0.04 2.09 1.30 2pi2G1 GLU 68 HB3 -0.03 -0.04 0.19 -0.04 1.99 2.06 2pi2G1 GLU 68 HG2 0.05 0.03 -0.40 -0.04 2.34 1.98 2pi2G1 GLU 68 HG3 -0.05 -0.01 -0.20 -0.04 2.34 2.04 2pi2G1 VAL 69 H 0.10 0.77 0.24 -0.55 8.24 8.79 2pi2G1 VAL 69 HA 0.18 0.17 0.91 -0.75 4.13 4.64 2pi2G1 VAL 69 HB 0.12 0.04 0.10 -0.04 2.12 2.34 2pi2G1 VAL 69 HG13 0.03 -0.01 -0.34 -0.04 0.97 0.61 2pi2G1 VAL 69 HG23 0.19 -0.01 -0.20 -0.04 0.95 0.88 2pi2G1 VAL 70 H 0.11 0.81 0.37 -0.55 8.24 8.98 2pi2G1 VAL 70 HA 0.07 0.33 1.05 -0.75 4.13 4.83 2pi2G1 VAL 70 HB 0.06 -0.09 0.11 -0.04 2.12 2.17 2pi2G1 VAL 70 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 2pi2G1 VAL 70 HG23 0.07 0.00 -0.13 -0.04 0.95 0.85 2pi2G1 GLY 71 H 0.05 0.60 0.29 -0.55 8.43 8.82 2pi2G1 GLY 71 HA2 0.03 0.03 0.47 -0.51 4.01 4.02 2pi2G1 GLY 71 HA3 0.02 0.08 0.29 -0.51 4.01 3.89 2pi2G1 ARG 72 H 0.01 0.44 0.25 -0.55 8.46 8.61 2pi2G1 ARG 72 HA 0.04 0.33 0.97 -0.75 4.34 4.93 2pi2G1 ARG 72 HB2 0.03 0.01 -0.04 -0.04 1.90 1.85 2pi2G1 ARG 72 HB3 0.01 -0.10 0.04 -0.04 1.80 1.71 2pi2G1 ARG 72 HG2 0.03 0.09 -0.25 -0.04 1.67 1.50 2pi2G1 ARG 72 HG3 0.04 0.07 -0.51 -0.04 1.67 1.23 2pi2G1 ARG 72 HD2 0.02 -0.12 -0.06 -0.04 3.22 3.02 2pi2G1 ARG 72 HD3 0.03 0.14 -0.02 -0.04 3.22 3.32 2pi2G1 VAL 73 H 0.06 0.57 0.19 -0.55 8.24 8.50 2pi2G1 VAL 73 HA 0.00 0.18 0.71 -0.75 4.13 4.27 2pi2G1 VAL 73 HB 0.08 0.02 0.16 -0.04 2.12 2.33 2pi2G1 VAL 73 HG13 0.04 0.10 -0.09 -0.04 0.97 0.99 2pi2G1 VAL 73 HG23 0.09 0.01 -0.04 -0.04 0.95 0.98 2pi2G1 THR 74 H -0.02 0.61 0.33 -0.55 8.28 8.66 2pi2G1 THR 74 HA -0.00 0.18 0.61 -0.75 4.39 4.42 2pi2G1 THR 74 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 2pi2G1 THR 74 HG23 -0.03 0.05 -0.07 -0.04 1.22 1.13 2pi2G1 ALA 75 H -0.01 0.18 0.16 -0.55 8.40 8.19 2pi2G1 ALA 75 HA 0.00 0.15 0.54 -0.75 4.34 4.27 2pi2G1 ALA 75 HB3 -0.01 0.02 0.10 -0.04 1.41 1.49 2pi2G1 LYS 76 H -0.02 0.00 -0.25 -0.55 8.42 7.60 2pi2G1 LYS 76 HA -0.01 0.21 0.58 -0.75 4.32 4.35 2pi2G1 LYS 76 HB2 -0.03 -0.08 -0.01 -0.04 1.87 1.71 2pi2G1 LYS 76 HB3 -0.03 0.05 0.09 -0.04 1.79 1.86 2pi2G1 LYS 76 HG2 -0.02 0.07 -0.03 -0.04 1.46 1.44 2pi2G1 LYS 76 HG3 -0.02 -0.06 -0.05 -0.04 1.46 1.29 2pi2G1 LYS 76 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2pi2G1 LYS 76 HD3 -0.03 0.02 -0.02 -0.04 1.68 1.61 2pi2G1 LYS 76 HE2 -0.02 0.02 -0.02 -0.04 2.99 2.93 2pi2G1 LYS 76 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2pi2G1 ALA 77 H -0.01 0.46 -0.53 -0.55 8.40 7.78 2pi2G1 ALA 77 HA 0.01 0.14 0.22 -0.75 4.34 3.96 2pi2G1 ALA 77 HB3 0.00 0.03 -0.08 -0.04 1.41 1.33 2pi2G1 THR 78 H -0.04 -0.10 -0.25 -0.55 8.28 7.34 2pi2G1 THR 78 HA -0.11 0.18 0.80 -0.75 4.39 4.50 2pi2G1 THR 78 HB -0.13 0.12 0.04 -0.04 4.32 4.32 2pi2G1 THR 78 HG23 -0.08 0.01 -0.14 -0.04 1.22 0.97 2pi2G1 ILE 79 H -0.17 0.66 0.30 -0.55 8.25 8.49 2pi2G1 ILE 79 HA -0.06 0.28 0.90 -0.75 4.18 4.54 2pi2G1 ILE 79 HB -0.20 -0.04 -0.01 -0.04 1.89 1.60 2pi2G1 ILE 79 HG12 -0.03 0.08 -0.33 -0.04 1.49 1.16 2pi2G1 ILE 79 HG13 -0.15 -0.05 -0.40 -0.04 1.21 0.57 2pi2G1 ILE 79 HG23 -0.04 -0.00 -0.52 -0.04 0.93 0.33 2pi2G1 ILE 79 HD13 -0.11 -0.01 -0.25 -0.04 0.88 0.48 2pi2G1 LEU 80 H -0.04 0.62 0.18 -0.55 8.37 8.59 2pi2G1 LEU 80 HA -0.06 0.14 0.86 -0.75 4.35 4.54 2pi2G1 LEU 80 HB2 -0.03 -0.06 0.07 -0.04 1.64 1.58 2pi2G1 LEU 80 HB3 -0.01 -0.00 0.19 -0.04 1.64 1.78 2pi2G1 LEU 80 HG -0.01 0.06 -0.25 -0.04 1.64 1.40 2pi2G1 LEU 80 HD13 -0.02 0.03 -0.21 -0.04 0.93 0.68 2pi2G1 LEU 80 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 2pi2G1 CYS 81 H -0.05 0.82 0.30 -0.55 8.50 9.02 2pi2G1 CYS 81 HA 0.02 0.06 0.34 -0.75 4.58 4.25 2pi2G1 CYS 81 HB2 -0.04 -0.07 -0.05 -0.04 2.97 2.77 2pi2G1 CYS 81 HB3 0.04 0.06 0.09 -0.04 2.97 3.12 2pi2G1 THR 82 H 0.05 0.63 0.55 -0.55 8.28 8.96 2pi2G1 THR 82 HA 0.04 0.18 1.05 -0.75 4.39 4.91 2pi2G1 THR 82 HB 0.02 -0.08 0.03 -0.04 4.32 4.25 2pi2G1 THR 82 HG23 0.02 0.06 -0.13 -0.04 1.22 1.14 2pi2G1 SER 83 H 0.08 0.48 0.35 -0.55 8.46 8.81 2pi2G1 SER 83 HA -0.00 0.10 0.28 -0.75 4.49 4.12 2pi2G1 SER 83 HB2 -0.05 0.01 0.17 -0.04 3.95 4.03 2pi2G1 SER 83 HB3 -0.00 0.12 0.01 -0.04 3.93 4.02 2pi2G1 TYR 84 H -0.26 0.32 0.20 -0.55 8.29 8.00 2pi2G1 TYR 84 HA 0.04 0.29 0.76 -0.75 4.56 4.90 2pi2G1 TYR 84 HB2 0.05 0.02 -0.07 -0.04 3.06 3.02 2pi2G1 TYR 84 HB3 0.11 0.01 -0.17 -0.04 2.98 2.89 2pi2G1 TYR 84 HD2 0.04 -0.01 -0.38 -0.04 7.15 6.75 2pi2G1 TYR 84 HE2 -0.01 0.01 -0.11 -0.04 6.85 6.70 2pi2G1 VAL 85 H 0.15 0.60 0.32 -0.55 8.24 8.76 2pi2G1 VAL 85 HA 0.06 0.15 0.80 -0.75 4.13 4.38 2pi2G1 VAL 85 HB 0.18 -0.05 0.07 -0.04 2.12 2.28 2pi2G1 VAL 85 HG13 0.13 0.01 -0.14 -0.04 0.97 0.94 2pi2G1 VAL 85 HG23 0.04 0.01 -0.13 -0.04 0.95 0.83 2pi2G1 GLN 86 H 0.13 0.18 0.10 -0.55 8.47 8.33 2pi2G1 GLN 86 HA 0.01 0.19 0.99 -0.75 4.36 4.80 2pi2G1 GLN 86 HB2 0.07 -0.04 0.14 -0.04 2.15 2.28 2pi2G1 GLN 86 HB3 0.03 0.10 0.02 -0.04 2.02 2.13 2pi2G1 GLN 86 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.36 2pi2G1 GLN 86 HG3 0.16 -0.03 -0.01 -0.04 2.39 2.47 2pi2G1 GLN 86 HE21 0.01 0.12 0.06 -0.04 6.97 7.12 2pi2G1 GLN 86 HE22 0.07 -0.02 -0.00 -0.04 7.69 7.70 2pi2G1 PHE 87 H 0.03 0.57 0.23 -0.55 8.34 8.61 2pi2G1 PHE 87 HA -0.09 0.03 0.50 -0.75 4.62 4.31 2pi2G1 PHE 87 HB2 -0.27 -0.02 0.12 -0.04 3.15 2.94 2pi2G1 PHE 87 HB3 -0.25 0.04 -0.07 -0.04 3.06 2.74 2pi2G1 PHE 87 HD2 -0.82 -0.04 -0.20 -0.04 7.28 6.18 2pi2G1 PHE 87 HE2 -0.43 0.00 -0.08 -0.04 7.38 6.83 2pi2G1 PHE 87 HZ -0.20 0.03 -0.07 -0.04 7.32 7.03 2pi2G1 LYS 88 H 0.02 0.14 0.21 -0.55 8.42 8.23 2pi2G1 LYS 88 HA 0.04 0.07 0.55 -0.75 4.32 4.23 2pi2G1 LYS 88 HB2 0.00 0.03 0.20 -0.04 1.87 2.06 2pi2G1 LYS 88 HB3 0.02 -0.11 0.07 -0.04 1.79 1.73 2pi2G1 LYS 88 HG2 0.02 -0.01 0.04 -0.04 1.46 1.47 2pi2G1 LYS 88 HG3 0.03 0.10 0.02 -0.04 1.46 1.57 2pi2G1 LYS 88 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 2pi2G1 LYS 88 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2pi2G1 LYS 88 HE2 0.01 0.04 0.04 -0.04 2.99 3.05 2pi2G1 LYS 88 HE3 0.00 -0.01 0.06 -0.04 2.99 3.00 2pi2G1 GLU 89 H 0.04 0.18 0.13 -0.55 8.60 8.41 2pi2G1 GLU 89 HA 0.09 0.28 0.81 -0.75 4.29 4.72 2pi2G1 GLU 89 HB2 0.06 0.01 0.13 -0.04 2.09 2.25 2pi2G1 GLU 89 HB3 0.09 -0.01 0.12 -0.04 1.99 2.15 2pi2G1 GLU 89 HG2 0.18 0.03 0.04 -0.04 2.34 2.56 2pi2G1 GLU 89 HG3 0.11 0.21 -0.22 -0.04 2.34 2.39 2pi2G1 ASP 90 H 0.02 0.11 -0.10 -0.55 8.40 7.88 2pi2G1 ASP 90 HA -0.00 0.23 0.65 -0.75 4.63 4.75 2pi2G1 ASP 90 HB2 -0.01 0.06 0.08 -0.04 2.71 2.79 2pi2G1 ASP 90 HB3 0.00 0.02 0.06 -0.04 2.70 2.74 2pi2G1 SER 91 H -0.01 -0.05 -0.17 -0.55 8.46 7.69 2pi2G1 SER 91 HA -0.17 0.27 0.96 -0.75 4.49 4.80 2pi2G1 SER 91 HB2 -0.47 0.03 -0.02 -0.04 3.95 3.45 2pi2G1 SER 91 HB3 -0.11 0.03 0.02 -0.04 3.93 3.84 2pi2G1 HIS 92 H 0.06 0.02 -0.03 -0.55 8.41 7.91 2pi2G1 HIS 92 HA 0.03 0.25 0.85 -0.75 4.63 5.01 2pi2G1 HIS 92 HB2 0.04 -0.05 -0.03 -0.04 3.26 3.18 2pi2G1 HIS 92 HB3 0.03 0.09 -0.01 -0.04 3.20 3.26 2pi2G1 HIS 92 HD2 0.02 -0.05 -0.10 -0.04 6.97 6.79 2pi2G1 HIS 92 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 2pi2G1 PRO 93 HA 0.12 0.03 0.59 -0.51 4.44 4.67 2pi2G1 PRO 93 HB2 0.07 -0.01 -0.05 -0.04 2.28 2.25 2pi2G1 PRO 93 HB3 0.07 0.02 0.08 -0.04 2.02 2.16 2pi2G1 PRO 93 HG2 0.05 0.03 0.06 -0.04 2.03 2.14 2pi2G1 PRO 93 HG3 0.05 0.08 0.05 -0.04 2.03 2.16 2pi2G1 PRO 93 HD2 0.11 0.08 0.19 -0.04 3.68 4.02 2pi2G1 PRO 93 HD3 0.06 0.21 0.16 -0.04 3.65 4.04 2pi2G1 PHE 94 H 0.26 0.10 0.19 -0.55 8.34 8.34 2pi2G1 PHE 94 HA 0.07 0.12 0.59 -0.75 4.62 4.64 2pi2G1 PHE 94 HB2 0.13 0.11 0.07 -0.04 3.15 3.42 2pi2G1 PHE 94 HB3 0.09 -0.06 0.10 -0.04 3.06 3.15 2pi2G1 PHE 94 HD2 0.06 -0.01 -0.14 -0.04 7.28 7.15 2pi2G1 PHE 94 HE2 -0.01 0.00 -0.09 -0.04 7.38 7.24 2pi2G1 PHE 94 HZ 0.01 0.02 -0.06 -0.04 7.32 7.25 2pi2G1 ASP 95 H -0.48 0.23 0.12 -0.55 8.40 7.73 2pi2G1 ASP 95 HA -0.11 0.13 0.73 -0.75 4.63 4.62 2pi2G1 ASP 95 HB2 -0.13 0.16 0.11 -0.04 2.71 2.81 2pi2G1 ASP 95 HB3 -0.25 0.01 0.24 -0.04 2.70 2.65 2pi2G1 LEU 96 H -0.00 0.37 0.11 -0.55 8.37 8.31 2pi2G1 LEU 96 HA 0.13 0.10 0.45 -0.75 4.35 4.28 2pi2G1 LEU 96 HB2 0.26 0.07 0.01 -0.04 1.64 1.94 2pi2G1 LEU 96 HB3 0.10 0.05 0.06 -0.04 1.64 1.81 2pi2G1 LEU 96 HG 0.13 -0.15 -0.06 -0.04 1.64 1.52 2pi2G1 LEU 96 HD13 0.18 0.05 -0.11 -0.04 0.93 1.01 2pi2G1 LEU 96 HD23 0.09 0.06 -0.11 -0.04 0.89 0.88 2pi2G1 GLY 97 H -0.01 0.13 -0.04 -0.55 8.43 7.97 2pi2G1 GLY 97 HA2 0.01 0.19 0.62 -0.51 4.01 4.32 2pi2G1 GLY 97 HA3 -0.00 0.11 0.32 -0.51 4.01 3.93 2pi2G1 LEU 98 H -0.06 0.08 -0.22 -0.55 8.37 7.62 2pi2G1 LEU 98 HA -0.04 0.10 0.50 -0.75 4.35 4.16 2pi2G1 LEU 98 HB2 -0.07 -0.01 0.10 -0.04 1.64 1.61 2pi2G1 LEU 98 HB3 -0.13 0.13 0.11 -0.04 1.64 1.72 2pi2G1 LEU 98 HG -0.05 0.00 -0.17 -0.04 1.64 1.39 2pi2G1 LEU 98 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 2pi2G1 LEU 98 HD23 -0.07 0.01 0.00 -0.04 0.89 0.79 2pi2G1 TYR 99 H 0.00 0.37 -0.13 -0.55 8.29 7.98 2pi2G1 TYR 99 HA -0.00 0.07 0.48 -0.75 4.56 4.36 2pi2G1 TYR 99 HB2 0.08 0.03 0.08 -0.04 3.06 3.21 2pi2G1 TYR 99 HB3 0.10 0.02 0.18 -0.04 2.98 3.23 2pi2G1 TYR 99 HD2 0.14 -0.00 -0.03 -0.04 7.15 7.21 2pi2G1 TYR 99 HE2 0.02 0.05 0.00 -0.04 6.85 6.88 2pi2G1 ASN 100 H 0.06 0.51 -0.16 -0.55 8.53 8.39 2pi2G1 ASN 100 HA -0.18 -0.00 0.41 -0.75 4.76 4.23 2pi2G1 ASN 100 HB2 0.02 -0.08 0.20 -0.04 2.88 2.99 2pi2G1 ASN 100 HB3 -0.02 0.24 0.09 -0.04 2.79 3.06 2pi2G1 ASN 100 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.85 2pi2G1 ASN 100 HD22 -0.02 0.13 -0.17 -0.04 7.74 7.64 2pi2G1 GLU 101 H -0.06 0.39 -0.21 -0.55 8.60 8.17 2pi2G1 GLU 101 HA -0.04 0.02 0.57 -0.75 4.29 4.08 2pi2G1 GLU 101 HB2 -0.05 0.14 0.16 -0.04 2.09 2.30 2pi2G1 GLU 101 HB3 -0.03 -0.02 0.02 -0.04 1.99 1.93 2pi2G1 GLU 101 HG2 -0.03 0.17 0.09 -0.04 2.34 2.53 2pi2G1 GLU 101 HG3 -0.02 -0.02 0.03 -0.04 2.34 2.28 2pi2G1 ALA 102 H -0.13 0.49 -0.09 -0.55 8.40 8.12 2pi2G1 ALA 102 HA -0.11 0.01 0.53 -0.75 4.34 4.02 2pi2G1 ALA 102 HB3 -0.18 0.03 0.13 -0.04 1.41 1.36 2pi2G1 VAL 103 H -0.39 0.51 -0.10 -0.55 8.24 7.71 2pi2G1 VAL 103 HA -0.18 0.07 0.46 -0.75 4.13 3.73 2pi2G1 VAL 103 HB -0.23 0.06 0.11 -0.04 2.12 2.02 2pi2G1 VAL 103 HG13 -0.04 0.02 -0.25 -0.04 0.97 0.66 2pi2G1 VAL 103 HG23 -0.54 0.03 -0.11 -0.04 0.95 0.29 2pi2G1 LYS 104 H -0.07 0.48 -0.13 -0.55 8.42 8.15 2pi2G1 LYS 104 HA 0.04 0.00 0.43 -0.75 4.32 4.04 2pi2G1 LYS 104 HB2 -0.01 0.13 0.19 -0.04 1.87 2.14 2pi2G1 LYS 104 HB3 0.02 -0.03 0.02 -0.04 1.79 1.76 2pi2G1 LYS 104 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 2pi2G1 LYS 104 HG3 -0.04 0.12 0.07 -0.04 1.46 1.57 2pi2G1 LYS 104 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 2pi2G1 LYS 104 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 2pi2G1 LYS 104 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2pi2G1 LYS 104 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2pi2G1 ILE 105 H -0.00 0.47 -0.19 -0.55 8.25 7.98 2pi2G1 ILE 105 HA 0.23 0.00 0.41 -0.75 4.18 4.06 2pi2G1 ILE 105 HB -0.02 0.12 0.16 -0.04 1.89 2.11 2pi2G1 ILE 105 HG12 0.11 -0.04 0.01 -0.04 1.49 1.53 2pi2G1 ILE 105 HG13 0.04 0.04 0.05 -0.04 1.21 1.31 2pi2G1 ILE 105 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.85 2pi2G1 ILE 105 HD13 -0.03 -0.02 -0.07 -0.04 0.88 0.72 2pi2G1 ILE 106 H -0.08 0.52 -0.12 -0.55 8.25 8.03 2pi2G1 ILE 106 HA -0.11 0.05 0.39 -0.75 4.18 3.75 2pi2G1 ILE 106 HB -0.22 0.13 0.19 -0.04 1.89 1.95 2pi2G1 ILE 106 HG12 -1.14 -0.00 0.04 -0.04 1.49 0.35 2pi2G1 ILE 106 HG13 -0.41 0.11 0.06 -0.04 1.21 0.93 2pi2G1 ILE 106 HG23 -0.35 -0.00 -0.10 -0.04 0.93 0.43 2pi2G1 ILE 106 HD13 -0.41 -0.04 -0.03 -0.04 0.88 0.36 2pi2G1 HIS 107 H 0.09 0.34 -0.31 -0.55 8.41 7.98 2pi2G1 HIS 107 HA 0.05 0.13 0.63 -0.75 4.63 4.69 2pi2G1 HIS 107 HB2 0.02 0.05 0.09 -0.04 3.26 3.38 2pi2G1 HIS 107 HB3 0.05 -0.05 0.08 -0.04 3.20 3.24 2pi2G1 HIS 107 HD2 -0.05 0.42 0.12 -0.04 6.97 7.41 2pi2G1 HIS 107 HE1 0.09 -0.06 -0.08 -0.04 7.75 7.65 2pi2G1 ASP 108 H 0.08 0.27 -0.18 -0.55 8.40 8.02 2pi2G1 ASP 108 HA -0.14 0.07 0.74 -0.75 4.63 4.55 2pi2G1 ASP 108 HB2 0.07 0.03 0.15 -0.04 2.71 2.92 2pi2G1 ASP 108 HB3 -0.52 -0.07 0.03 -0.04 2.70 2.10 2pi2G1 PHE 109 H 0.16 0.43 -0.30 -0.55 8.34 8.07 2pi2G1 PHE 109 HA 0.01 0.13 0.85 -0.75 4.62 4.85 2pi2G1 PHE 109 HB2 0.13 0.14 0.12 -0.04 3.15 3.50 2pi2G1 PHE 109 HB3 0.29 -0.14 0.12 -0.04 3.06 3.29 2pi2G1 PHE 109 HD2 0.16 0.07 0.00 -0.04 7.28 7.47 2pi2G1 PHE 109 HE2 0.08 -0.04 -0.03 -0.04 7.38 7.35 2pi2G1 PHE 109 HZ 0.05 -0.04 -0.03 -0.04 7.32 7.26 2pi2G1 PRO 110 HA 0.08 0.28 0.38 -0.51 4.44 4.66 2pi2G1 PRO 110 HB2 0.00 -0.03 -0.03 -0.04 2.28 2.19 2pi2G1 PRO 110 HB3 0.02 0.09 0.10 -0.04 2.02 2.19 2pi2G1 PRO 110 HG2 -0.04 -0.05 0.00 -0.04 2.03 1.90 2pi2G1 PRO 110 HG3 -0.01 0.07 0.01 -0.04 2.03 2.07 2pi2G1 PRO 110 HD2 -0.08 0.14 -0.15 -0.04 3.68 3.55 2pi2G1 PRO 110 HD3 -0.02 0.27 -0.44 -0.04 3.65 3.42 2pi2G1 GLN 111 H -0.12 0.11 -0.34 -0.55 8.47 7.58 2pi2G1 GLN 111 HA -0.14 0.09 0.38 -0.75 4.36 3.93 2pi2G1 GLN 111 HB2 -0.38 0.00 0.05 -0.04 2.15 1.79 2pi2G1 GLN 111 HB3 -0.24 -0.00 0.05 -0.04 2.02 1.79 2pi2G1 GLN 111 HG2 -1.55 0.04 -0.16 -0.04 2.40 0.69 2pi2G1 GLN 111 HG3 -0.99 -0.01 -0.06 -0.04 2.39 1.28 2pi2G1 GLN 111 HE21 0.02 0.05 0.03 -0.04 6.97 7.04 2pi2G1 GLN 111 HE22 -0.06 -0.03 -0.01 -0.04 7.69 7.56 2pi2G1 PHE 112 H -0.01 0.38 -0.36 -0.55 8.34 7.80 2pi2G1 PHE 112 HA 0.06 0.17 0.89 -0.75 4.62 4.98 2pi2G1 PHE 112 HB2 0.09 0.07 0.04 -0.04 3.15 3.31 2pi2G1 PHE 112 HB3 0.04 -0.04 0.15 -0.04 3.06 3.18 2pi2G1 PHE 112 HD2 0.06 0.06 -0.03 -0.04 7.28 7.33 2pi2G1 PHE 112 HE2 0.10 -0.01 -0.04 -0.04 7.38 7.39 2pi2G1 PHE 112 HZ 0.06 -0.02 -0.03 -0.04 7.32 7.28 2pi2G1 TYR 113 H 0.16 0.30 -0.41 -0.55 8.29 7.79 2pi2G1 TYR 113 HA 0.06 0.07 0.55 -0.75 4.56 4.49 2pi2G1 TYR 113 HB2 0.08 -0.01 -0.18 -0.04 3.06 2.90 2pi2G1 TYR 113 HB3 0.02 0.04 0.17 -0.04 2.98 3.18 2pi2G1 TYR 113 HD2 0.01 0.03 0.02 -0.04 7.15 7.17 2pi2G1 TYR 113 HE2 0.02 -0.05 0.00 -0.04 6.85 6.78 2pi2G1 PRO 114 HA 0.01 0.08 0.37 -0.51 4.44 4.39 2pi2G1 PRO 114 HB2 -0.04 0.04 -0.08 -0.04 2.28 2.16 2pi2G1 PRO 114 HB3 -0.02 0.04 0.04 -0.04 2.02 2.04 2pi2G1 PRO 114 HG2 -0.03 -0.02 0.01 -0.04 2.03 1.95 2pi2G1 PRO 114 HG3 -0.01 0.11 -0.01 -0.04 2.03 2.09 2pi2G1 PRO 114 HD2 -0.15 0.03 0.06 -0.04 3.68 3.58 2pi2G1 PRO 114 HD3 -0.01 0.12 -0.22 -0.04 3.65 3.49 2pi2G1 LEU 115 H 0.02 0.15 0.16 -0.55 8.37 8.16 2pi2G1 LEU 115 HA 0.02 0.08 0.85 -0.75 4.35 4.54 2pi2G1 LEU 115 HB2 0.08 0.07 0.10 -0.04 1.64 1.84 2pi2G1 LEU 115 HB3 0.06 -0.01 0.19 -0.04 1.64 1.83 2pi2G1 LEU 115 HG 0.06 -0.06 -0.21 -0.04 1.64 1.40 2pi2G1 LEU 115 HD13 0.10 -0.00 -0.21 -0.04 0.93 0.77 2pi2G1 LEU 115 HD23 0.13 0.01 -0.05 -0.04 0.89 0.93 2pi2G1 GLY 116 H -0.01 0.19 0.02 -0.55 8.43 8.09 2pi2G1 GLY 116 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 2pi2G1 GLY 116 HA3 0.01 -0.16 0.54 -0.51 4.01 3.89 2pi2G1 ILE 117 H -0.00 0.08 0.11 -0.55 8.25 7.89 2pi2G1 ILE 117 HA -0.01 0.12 0.47 -0.75 4.18 4.01 2pi2G1 ILE 117 HB 0.00 -0.12 0.13 -0.04 1.89 1.86 2pi2G1 ILE 117 HG12 -0.01 0.04 0.02 -0.04 1.49 1.51 2pi2G1 ILE 117 HG13 -0.00 -0.07 0.07 -0.04 1.21 1.17 2pi2G1 ILE 117 HG23 -0.00 0.02 -0.13 -0.04 0.93 0.78 2pi2G1 ILE 117 HD13 -0.00 0.01 0.01 -0.04 0.88 0.86 2pi2G1 VAL 118 H 0.00 0.08 -0.08 -0.55 8.24 7.69 2pi2G1 VAL 118 HA 0.00 0.21 -0.43 -0.75 4.13 3.17 2pi2G1 VAL 118 HB 0.00 0.00 0.19 -0.04 2.12 2.28 2pi2G1 VAL 118 HG13 -0.00 0.04 0.14 -0.04 0.97 1.11 2pi2G1 VAL 118 HG23 0.00 -0.02 0.02 -0.04 0.95 0.91 2pi2G1 GLN 119 H 0.01 0.27 -0.08 -0.55 8.47 8.13 2pi2G1 GLN 119 HA 0.01 0.23 -0.10 -0.75 4.36 3.75 2pi2G1 GLN 119 HB2 0.01 0.08 -0.06 -0.04 2.15 2.13 2pi2G1 GLN 119 HB3 0.01 -0.36 0.15 -0.04 2.02 1.77 2pi2G1 GLN 119 HG2 0.01 0.04 0.11 -0.04 2.40 2.52 2pi2G1 GLN 119 HG3 0.01 0.12 0.07 -0.04 2.39 2.56 2pi2G1 GLN 119 HE21 0.01 0.01 -0.03 -0.04 6.97 6.92 2pi2G1 GLN 119 HE22 0.01 0.10 -0.05 -0.04 7.69 7.71