============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 32 0.840 -0.793 5.157 11.280 -99.200 -91.000 TRP 39 1.040 9.723 3.359 -0.768 -99.200 -91.000 TRP6 39 1.020 8.917 2.111 1.111 -99.200 -91.000 PHE 52 1.000 -2.926 6.242 -2.212 -99.200 -91.000 PHE 73 1.000 2.297 -0.668 -8.522 -99.200 -91.000 PHE 76 1.000 -1.742 8.880 -8.927 -99.200 -91.000 PHE 78 1.000 3.956 12.528 -0.255 -99.200 -91.000 TRP 83 1.040 9.488 6.937 -11.273 -99.200 -91.000 TRP6 83 1.020 10.016 4.803 -12.213 -99.200 -91.000 PHE 112 1.000 1.189 -8.710 -8.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o5pA1 ALA 1 HA -0.00 -0.11 0.20 -0.75 4.34 3.67 1o5pA1 ALA 1 HB3 -0.01 -0.02 -0.06 -0.04 1.41 1.28 1o5pA1 ALA 2 H -0.00 -0.00 0.09 -0.55 8.40 7.94 1o5pA1 ALA 2 HA -0.00 0.15 0.71 -0.75 4.34 4.44 1o5pA1 ALA 2 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 1o5pA1 PRO 3 HA 0.00 -0.02 0.42 -0.51 4.44 4.33 1o5pA1 PRO 3 HB2 0.03 -0.12 -0.06 -0.04 2.28 2.09 1o5pA1 PRO 3 HB3 0.03 -0.04 -0.13 -0.04 2.02 1.84 1o5pA1 PRO 3 HG2 0.02 -0.10 0.10 -0.04 2.03 2.02 1o5pA1 PRO 3 HG3 0.02 0.05 0.20 -0.04 2.03 2.25 1o5pA1 PRO 3 HD2 0.01 -0.02 0.27 -0.04 3.68 3.89 1o5pA1 PRO 3 HD3 0.00 0.19 0.34 -0.04 3.65 4.14 1o5pA1 THR 4 H 0.01 0.13 0.23 -0.55 8.28 8.11 1o5pA1 THR 4 HA 0.01 0.01 0.37 -0.75 4.39 4.04 1o5pA1 THR 4 HB 0.00 0.14 0.19 -0.04 4.32 4.61 1o5pA1 THR 4 HG23 -0.00 0.06 -0.28 -0.04 1.22 0.96 1o5pA1 ALA 5 H 0.00 0.22 0.13 -0.55 8.40 8.21 1o5pA1 ALA 5 HA 0.00 0.01 0.61 -0.75 4.34 4.21 1o5pA1 ALA 5 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1o5pA1 THR 6 H -0.01 0.20 -0.02 -0.55 8.28 7.90 1o5pA1 THR 6 HA -0.01 0.17 1.03 -0.75 4.39 4.83 1o5pA1 THR 6 HB -0.01 -0.03 -0.06 -0.04 4.32 4.19 1o5pA1 THR 6 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18 1o5pA1 VAL 7 H -0.02 0.22 0.17 -0.55 8.24 8.06 1o5pA1 VAL 7 HA -0.03 0.50 1.20 -0.75 4.13 5.05 1o5pA1 VAL 7 HB -0.04 -0.03 0.04 -0.04 2.12 2.05 1o5pA1 VAL 7 HG13 -0.05 0.03 -0.22 -0.04 0.97 0.69 1o5pA1 VAL 7 HG23 -0.03 0.01 -0.15 -0.04 0.95 0.74 1o5pA1 THR 8 H -0.03 0.61 0.23 -0.55 8.28 8.54 1o5pA1 THR 8 HA -0.05 -0.15 0.21 -0.75 4.39 3.66 1o5pA1 THR 8 HB -0.03 -0.01 -0.40 -0.04 4.32 3.84 1o5pA1 THR 8 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.04 1o5pA1 PRO 9 HA -0.05 0.05 0.42 -0.51 4.44 4.36 1o5pA1 PRO 9 HB2 -0.06 0.17 -0.05 -0.04 2.28 2.30 1o5pA1 PRO 9 HB3 -0.04 0.01 0.15 -0.04 2.02 2.10 1o5pA1 PRO 9 HG2 -0.03 0.10 0.06 -0.04 2.03 2.12 1o5pA1 PRO 9 HG3 -0.03 0.02 0.12 -0.04 2.03 2.11 1o5pA1 PRO 9 HD2 -0.03 0.10 0.35 -0.04 3.68 4.06 1o5pA1 PRO 9 HD3 -0.03 0.15 0.44 -0.04 3.65 4.18 1o5pA1 SER 10 H -0.07 0.13 0.19 -0.55 8.46 8.16 1o5pA1 SER 10 HA -0.12 0.17 0.61 -0.75 4.49 4.40 1o5pA1 SER 10 HB2 -0.09 -0.04 0.09 -0.04 3.95 3.87 1o5pA1 SER 10 HB3 -0.10 0.20 0.06 -0.04 3.93 4.05 1o5pA1 SER 11 H -0.12 0.07 0.07 -0.55 8.46 7.94 1o5pA1 SER 11 HA -0.37 0.41 0.97 -0.75 4.49 4.75 1o5pA1 SER 11 HB2 -0.10 0.02 -0.03 -0.04 3.95 3.80 1o5pA1 SER 11 HB3 -0.15 -0.08 -0.00 -0.04 3.93 3.65 1o5pA1 GLY 12 H -0.16 0.18 0.18 -0.55 8.43 8.08 1o5pA1 GLY 12 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 1o5pA1 GLY 12 HA3 -0.04 0.15 0.54 -0.51 4.01 4.15 1o5pA1 LEU 13 H -0.06 -0.01 0.00 -0.55 8.37 7.76 1o5pA1 LEU 13 HA 0.01 0.20 0.60 -0.75 4.35 4.42 1o5pA1 LEU 13 HB2 0.19 -0.16 0.02 -0.04 1.64 1.66 1o5pA1 LEU 13 HB3 0.13 0.15 -0.08 -0.04 1.64 1.80 1o5pA1 LEU 13 HG -0.20 -0.16 -0.52 -0.04 1.64 0.72 1o5pA1 LEU 13 HD13 -0.13 0.04 -0.20 -0.04 0.93 0.59 1o5pA1 LEU 13 HD23 -0.04 0.07 -0.26 -0.04 0.89 0.62 1o5pA1 SER 14 H 0.28 -0.12 0.05 -0.55 8.46 8.12 1o5pA1 SER 14 HA 0.13 -0.06 0.36 -0.75 4.49 4.16 1o5pA1 SER 14 HB2 0.06 -0.04 -0.07 -0.04 3.95 3.86 1o5pA1 SER 14 HB3 0.05 0.23 -0.64 -0.04 3.93 3.53 1o5pA1 ASP 15 H -0.01 0.09 0.11 -0.55 8.40 8.05 1o5pA1 ASP 15 HA -0.06 -0.12 0.41 -0.75 4.63 4.11 1o5pA1 ASP 15 HB2 -0.04 0.05 0.05 -0.04 2.71 2.74 1o5pA1 ASP 15 HB3 -0.07 -0.09 0.18 -0.04 2.70 2.69 1o5pA1 GLY 16 H 0.00 0.07 0.19 -0.55 8.43 8.15 1o5pA1 GLY 16 HA2 0.01 -0.05 0.28 -0.51 4.01 3.74 1o5pA1 GLY 16 HA3 0.01 0.17 0.92 -0.51 4.01 4.60 1o5pA1 THR 17 H 0.04 0.20 0.13 -0.55 8.28 8.10 1o5pA1 THR 17 HA 0.01 0.19 0.97 -0.75 4.39 4.81 1o5pA1 THR 17 HB 0.03 0.24 0.16 -0.04 4.32 4.71 1o5pA1 THR 17 HG23 0.05 -0.03 -0.10 -0.04 1.22 1.10 1o5pA1 VAL 18 H 0.01 0.19 0.23 -0.55 8.24 8.11 1o5pA1 VAL 18 HA 0.00 0.19 1.20 -0.75 4.13 4.77 1o5pA1 VAL 18 HB -0.00 -0.05 0.05 -0.04 2.12 2.08 1o5pA1 VAL 18 HG13 -0.00 -0.03 -0.25 -0.04 0.97 0.65 1o5pA1 VAL 18 HG23 0.01 0.02 -0.32 -0.04 0.95 0.62 1o5pA1 VAL 19 H -0.01 0.60 0.40 -0.55 8.24 8.68 1o5pA1 VAL 19 HA -0.03 0.24 0.93 -0.75 4.13 4.51 1o5pA1 VAL 19 HB -0.05 0.02 -0.12 -0.04 2.12 1.94 1o5pA1 VAL 19 HG13 -0.04 -0.01 -0.17 -0.04 0.97 0.71 1o5pA1 VAL 19 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 1o5pA1 LYS 20 H -0.03 0.63 0.18 -0.55 8.42 8.64 1o5pA1 LYS 20 HA -0.02 0.15 1.02 -0.75 4.32 4.71 1o5pA1 LYS 20 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.78 1o5pA1 LYS 20 HB3 -0.02 0.10 0.26 -0.04 1.79 2.09 1o5pA1 LYS 20 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.19 1o5pA1 LYS 20 HG3 -0.01 0.08 -0.27 -0.04 1.46 1.21 1o5pA1 LYS 20 HD2 -0.01 -0.02 -0.10 -0.04 1.69 1.52 1o5pA1 LYS 20 HD3 -0.01 -0.01 -0.08 -0.04 1.68 1.54 1o5pA1 LYS 20 HE2 -0.01 -0.01 -0.23 -0.04 2.99 2.69 1o5pA1 LYS 20 HE3 -0.01 -0.02 -0.20 -0.04 2.99 2.72 1o5pA1 VAL 21 H -0.02 0.49 0.25 -0.55 8.24 8.41 1o5pA1 VAL 21 HA -0.03 0.07 0.90 -0.75 4.13 4.33 1o5pA1 VAL 21 HB -0.04 -0.05 -0.11 -0.04 2.12 1.87 1o5pA1 VAL 21 HG13 -0.04 -0.01 -0.01 -0.04 0.97 0.88 1o5pA1 VAL 21 HG23 -0.03 -0.01 -0.28 -0.04 0.95 0.59 1o5pA1 ALA 22 H -0.02 0.18 -0.05 -0.55 8.40 7.97 1o5pA1 ALA 22 HA -0.01 0.43 1.23 -0.75 4.34 5.24 1o5pA1 ALA 22 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1o5pA1 GLY 23 H -0.00 0.36 0.26 -0.55 8.43 8.49 1o5pA1 GLY 23 HA2 0.01 0.34 1.18 -0.51 4.01 5.03 1o5pA1 GLY 23 HA3 0.01 0.01 0.38 -0.51 4.01 3.91 1o5pA1 ALA 24 H 0.00 0.61 0.14 -0.55 8.40 8.61 1o5pA1 ALA 24 HA -0.02 0.04 0.68 -0.75 4.34 4.28 1o5pA1 ALA 24 HB3 -0.01 0.01 -0.17 -0.04 1.41 1.19 1o5pA1 GLY 25 H -0.03 0.01 -0.36 -0.55 8.43 7.51 1o5pA1 GLY 25 HA2 -0.02 0.11 0.11 -0.51 4.01 3.69 1o5pA1 GLY 25 HA3 -0.01 0.23 0.06 -0.51 4.01 3.78 1o5pA1 LEU 26 H -0.06 0.12 -0.00 -0.55 8.37 7.88 1o5pA1 LEU 26 HA -0.01 0.10 0.66 -0.75 4.35 4.34 1o5pA1 LEU 26 HB2 -0.36 -0.03 -0.02 -0.04 1.64 1.19 1o5pA1 LEU 26 HB3 -0.15 -0.05 0.13 -0.04 1.64 1.53 1o5pA1 LEU 26 HG -0.06 0.23 -0.04 -0.04 1.64 1.74 1o5pA1 LEU 26 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.70 1o5pA1 LEU 26 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 1o5pA1 GLN 27 H -0.15 0.06 0.13 -0.55 8.47 7.96 1o5pA1 GLN 27 HA -0.05 0.06 0.33 -0.75 4.36 3.95 1o5pA1 GLN 27 HB2 -0.04 -0.05 0.18 -0.04 2.15 2.20 1o5pA1 GLN 27 HB3 -0.06 -0.01 -0.04 -0.04 2.02 1.87 1o5pA1 GLN 27 HG2 0.07 -0.01 -0.02 -0.04 2.40 2.40 1o5pA1 GLN 27 HG3 0.01 0.07 0.00 -0.04 2.39 2.44 1o5pA1 GLN 27 HE21 0.02 0.06 -0.04 -0.04 6.97 6.97 1o5pA1 GLN 27 HE22 0.08 0.01 0.03 -0.04 7.69 7.77 1o5pA1 ALA 28 H -0.06 0.14 0.20 -0.55 8.40 8.14 1o5pA1 ALA 28 HA -0.08 -0.04 -0.09 -0.75 4.34 3.37 1o5pA1 ALA 28 HB3 -0.04 -0.07 0.11 -0.04 1.41 1.38 1o5pA1 GLY 29 H -0.11 0.14 0.63 -0.55 8.43 8.54 1o5pA1 GLY 29 HA2 -0.04 -0.09 0.23 -0.51 4.01 3.61 1o5pA1 GLY 29 HA3 -0.03 0.12 0.82 -0.51 4.01 4.42 1o5pA1 THR 30 H -0.14 0.11 0.24 -0.55 8.28 7.94 1o5pA1 THR 30 HA 0.04 0.15 0.87 -0.75 4.39 4.68 1o5pA1 THR 30 HB 0.30 -0.02 -0.00 -0.04 4.32 4.56 1o5pA1 THR 30 HG23 0.05 0.00 -0.33 -0.04 1.22 0.90 1o5pA1 ALA 31 H 0.06 0.18 0.04 -0.55 8.40 8.14 1o5pA1 ALA 31 HA 0.06 -0.04 0.19 -0.75 4.34 3.80 1o5pA1 ALA 31 HB3 0.07 0.01 0.02 -0.04 1.41 1.48 1o5pA1 TYR 32 H 0.15 0.64 0.53 -0.55 8.29 9.06 1o5pA1 TYR 32 HA 0.00 0.17 1.09 -0.75 4.56 5.07 1o5pA1 TYR 32 HB2 -0.01 -0.03 0.20 -0.04 3.06 3.18 1o5pA1 TYR 32 HB3 -0.02 -0.05 0.13 -0.04 2.98 3.00 1o5pA1 TYR 32 HD2 -0.00 0.02 -0.50 -0.04 7.15 6.62 1o5pA1 TYR 32 HE2 0.00 -0.04 0.01 -0.04 6.85 6.78 1o5pA1 ASP 33 H -0.03 0.82 0.41 -0.55 8.40 9.05 1o5pA1 ASP 33 HA 0.03 0.19 0.90 -0.75 4.63 4.99 1o5pA1 ASP 33 HB2 -0.00 -0.01 -0.04 -0.04 2.71 2.62 1o5pA1 ASP 33 HB3 -0.13 -0.04 -0.12 -0.04 2.70 2.37 1o5pA1 VAL 34 H -0.10 0.48 0.00 -0.55 8.24 8.08 1o5pA1 VAL 34 HA -0.11 0.32 0.92 -0.75 4.13 4.51 1o5pA1 VAL 34 HB -0.02 -0.05 -0.40 -0.04 2.12 1.61 1o5pA1 VAL 34 HG13 -0.04 -0.04 -0.05 -0.04 0.97 0.80 1o5pA1 VAL 34 HG23 -0.04 0.03 -0.18 -0.04 0.95 0.72 1o5pA1 GLY 35 H -0.21 0.51 0.25 -0.55 8.43 8.43 1o5pA1 GLY 35 HA2 -0.17 0.28 0.57 -0.51 4.01 4.17 1o5pA1 GLY 35 HA3 -0.45 -0.07 0.20 -0.51 4.01 3.18 1o5pA1 GLN 36 H -0.09 0.13 0.10 -0.55 8.47 8.06 1o5pA1 GLN 36 HA -0.10 0.29 0.86 -0.75 4.36 4.65 1o5pA1 GLN 36 HB2 -0.11 0.06 -0.06 -0.04 2.15 1.99 1o5pA1 GLN 36 HB3 -0.05 -0.02 0.05 -0.04 2.02 1.95 1o5pA1 GLN 36 HG2 0.14 -0.11 0.19 -0.04 2.40 2.58 1o5pA1 GLN 36 HG3 0.11 0.06 -0.16 -0.04 2.39 2.36 1o5pA1 GLN 36 HE21 -1.84 -0.01 -0.13 -0.04 6.97 4.94 1o5pA1 GLN 36 HE22 -0.98 0.40 0.01 -0.04 7.69 7.08 1o5pA1 CYS 37 H -0.12 0.58 0.26 -0.55 8.50 8.68 1o5pA1 CYS 37 HA 0.10 0.23 0.97 -0.75 4.58 5.12 1o5pA1 CYS 37 HB2 -0.41 -0.00 -0.14 -0.04 2.97 2.38 1o5pA1 CYS 37 HB3 -0.21 -0.00 -0.24 -0.04 2.97 2.48 1o5pA1 ALA 38 H -0.07 0.58 0.16 -0.55 8.40 8.53 1o5pA1 ALA 38 HA -0.06 0.18 1.05 -0.75 4.34 4.76 1o5pA1 ALA 38 HB3 0.18 0.01 -0.16 -0.04 1.41 1.40 1o5pA1 TRP 39 H 0.14 0.25 0.20 -0.55 7.97 8.01 1o5pA1 TRP 39 HA -0.11 0.38 0.99 -0.75 4.62 5.13 1o5pA1 TRP 39 HB2 -0.04 0.00 0.25 -0.04 3.23 3.40 1o5pA1 TRP 39 HB3 -0.06 -0.01 0.12 -0.04 3.23 3.24 1o5pA1 TRP 39 HD1 -0.06 0.05 -0.19 -0.04 7.22 6.97 1o5pA1 TRP 39 HE1 -0.06 0.00 -0.12 -0.04 10.20 9.99 1o5pA1 TRP 39 HE3 -0.03 0.00 0.04 -0.04 7.59 7.57 1o5pA1 TRP 39 HZ2 -0.07 0.03 -0.03 -0.04 7.44 7.33 1o5pA1 TRP 39 HZ3 -0.03 -0.03 -0.00 -0.04 7.13 7.03 1o5pA1 TRP 39 HH2 -0.05 0.05 -0.01 -0.04 7.19 7.14 1o5pA1 VAL 40 H -0.12 0.44 0.25 -0.55 8.24 8.25 1o5pA1 VAL 40 HA -0.08 0.17 0.81 -0.75 4.13 4.28 1o5pA1 VAL 40 HB -0.49 -0.00 0.13 -0.04 2.12 1.72 1o5pA1 VAL 40 HG13 -0.47 0.01 -0.19 -0.04 0.97 0.27 1o5pA1 VAL 40 HG23 -1.15 0.01 -0.11 -0.04 0.95 -0.34 1o5pA1 ASP 41 H 0.05 0.19 -0.10 -0.55 8.40 7.98 1o5pA1 ASP 41 HA 0.01 0.09 0.29 -0.75 4.63 4.27 1o5pA1 ASP 41 HB2 -0.02 -0.05 -0.58 -0.04 2.71 2.03 1o5pA1 ASP 41 HB3 0.04 0.00 -0.07 -0.04 2.70 2.63 1o5pA1 THR 42 H 0.01 0.19 0.08 -0.55 8.28 8.01 1o5pA1 THR 42 HA -0.08 0.06 0.51 -0.75 4.39 4.13 1o5pA1 THR 42 HB -0.01 0.05 0.15 -0.04 4.32 4.47 1o5pA1 THR 42 HG23 -0.05 0.01 0.02 -0.04 1.22 1.16 1o5pA1 GLY 43 H -0.07 0.23 0.28 -0.55 8.43 8.33 1o5pA1 GLY 43 HA2 0.08 0.02 0.28 -0.51 4.01 3.88 1o5pA1 GLY 43 HA3 0.05 0.15 0.59 -0.51 4.01 4.28 1o5pA1 VAL 44 H 0.16 0.27 -0.21 -0.55 8.24 7.91 1o5pA1 VAL 44 HA 0.08 0.23 0.85 -0.75 4.13 4.54 1o5pA1 VAL 44 HB -0.12 -0.20 0.01 -0.04 2.12 1.77 1o5pA1 VAL 44 HG13 -0.15 0.03 -0.12 -0.04 0.97 0.68 1o5pA1 VAL 44 HG23 0.05 0.01 -0.55 -0.04 0.95 0.43 1o5pA1 LEU 45 H 0.09 0.20 0.02 -0.55 8.37 8.13 1o5pA1 LEU 45 HA -0.25 0.27 0.91 -0.75 4.35 4.53 1o5pA1 LEU 45 HB2 0.07 -0.02 -0.12 -0.04 1.64 1.53 1o5pA1 LEU 45 HB3 -0.01 -0.03 0.15 -0.04 1.64 1.71 1o5pA1 LEU 45 HG -0.35 -0.01 -0.25 -0.04 1.64 0.99 1o5pA1 LEU 45 HD13 -1.78 0.00 -0.26 -0.04 0.93 -1.15 1o5pA1 LEU 45 HD23 -0.25 0.01 -0.11 -0.04 0.89 0.50 1o5pA1 ALA 46 H -0.22 0.52 0.17 -0.55 8.40 8.33 1o5pA1 ALA 46 HA 0.02 0.49 0.46 -0.75 4.34 4.56 1o5pA1 ALA 46 HB3 -0.19 0.02 0.12 -0.04 1.41 1.31 1o5pA1 CYS 47 H 0.13 0.47 0.13 -0.55 8.50 8.69 1o5pA1 CYS 47 HA 0.08 0.20 1.07 -0.75 4.58 5.18 1o5pA1 CYS 47 HB2 0.11 -0.02 -0.14 -0.04 2.97 2.88 1o5pA1 CYS 47 HB3 0.49 -0.04 -0.12 -0.04 2.97 3.27 1o5pA1 ASN 48 H 0.21 0.44 0.26 -0.55 8.53 8.90 1o5pA1 ASN 48 HA -0.16 0.22 0.99 -0.75 4.76 5.06 1o5pA1 ASN 48 HB2 0.39 0.10 -0.06 -0.04 2.88 3.26 1o5pA1 ASN 48 HB3 0.23 -0.01 0.20 -0.04 2.79 3.18 1o5pA1 ASN 48 HD21 0.08 0.11 0.02 -0.04 7.03 7.21 1o5pA1 ASN 48 HD22 0.04 0.06 -0.01 -0.04 7.74 7.79 1o5pA1 PRO 49 HA -0.12 0.12 0.42 -0.51 4.44 4.35 1o5pA1 PRO 49 HB2 -0.22 0.05 0.16 -0.04 2.28 2.24 1o5pA1 PRO 49 HB3 -0.46 0.06 0.14 -0.04 2.02 1.72 1o5pA1 PRO 49 HG2 -0.50 0.03 0.07 -0.04 2.03 1.59 1o5pA1 PRO 49 HG3 -2.21 0.05 0.07 -0.04 2.03 -0.10 1o5pA1 PRO 49 HD2 -0.37 0.04 0.22 -0.04 3.68 3.53 1o5pA1 PRO 49 HD3 -1.05 0.28 0.27 -0.04 3.65 3.10 1o5pA1 ALA 50 H 0.05 0.16 -0.83 -0.55 8.40 7.24 1o5pA1 ALA 50 HA 0.02 0.23 0.91 -0.75 4.34 4.74 1o5pA1 ALA 50 HB3 0.02 0.02 0.08 -0.04 1.41 1.48 1o5pA1 ASP 51 H 0.14 0.20 0.05 -0.55 8.40 8.23 1o5pA1 ASP 51 HA 0.02 0.13 0.78 -0.75 4.63 4.81 1o5pA1 ASP 51 HB2 -0.06 -0.11 0.22 -0.04 2.71 2.71 1o5pA1 ASP 51 HB3 -0.01 0.09 -0.10 -0.04 2.70 2.63 1o5pA1 PHE 52 H 0.22 0.02 -0.13 -0.55 8.34 7.91 1o5pA1 PHE 52 HA -0.01 0.12 0.55 -0.75 4.62 4.53 1o5pA1 PHE 52 HB2 -0.03 -0.06 0.15 -0.04 3.15 3.16 1o5pA1 PHE 52 HB3 -0.00 0.05 0.13 -0.04 3.06 3.19 1o5pA1 PHE 52 HD2 -0.03 0.08 -0.08 -0.04 7.28 7.22 1o5pA1 PHE 52 HE2 0.00 -0.04 -0.25 -0.04 7.38 7.06 1o5pA1 PHE 52 HZ 0.05 0.00 -0.17 -0.04 7.32 7.17 1o5pA1 SER 53 H -0.06 0.95 0.37 -0.55 8.46 9.17 1o5pA1 SER 53 HA 0.06 0.17 0.79 -0.75 4.49 4.75 1o5pA1 SER 53 HB2 -0.01 0.15 -0.00 -0.04 3.95 4.05 1o5pA1 SER 53 HB3 0.00 -0.10 0.06 -0.04 3.93 3.86 1o5pA1 SER 54 H 0.03 0.17 0.09 -0.55 8.46 8.20 1o5pA1 SER 54 HA 0.04 0.14 0.57 -0.75 4.49 4.48 1o5pA1 SER 54 HB2 0.08 0.15 -0.54 -0.04 3.95 3.60 1o5pA1 SER 54 HB3 0.06 -0.08 -0.14 -0.04 3.93 3.73 1o5pA1 VAL 55 H 0.06 0.69 0.29 -0.55 8.24 8.73 1o5pA1 VAL 55 HA 0.02 0.09 0.61 -0.75 4.13 4.10 1o5pA1 VAL 55 HB 0.01 0.09 -0.02 -0.04 2.12 2.16 1o5pA1 VAL 55 HG13 0.01 -0.05 -0.22 -0.04 0.97 0.68 1o5pA1 VAL 55 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.78 1o5pA1 THR 56 H -0.00 0.17 0.11 -0.55 8.28 8.01 1o5pA1 THR 56 HA -0.04 0.17 0.68 -0.75 4.39 4.45 1o5pA1 THR 56 HB -0.01 0.02 -0.01 -0.04 4.32 4.28 1o5pA1 THR 56 HG23 -0.04 -0.03 -0.45 -0.04 1.22 0.65 1o5pA1 ALA 57 H -0.23 0.38 0.03 -0.55 8.40 8.03 1o5pA1 ALA 57 HA -0.12 -0.10 0.23 -0.75 4.34 3.59 1o5pA1 ALA 57 HB3 -0.27 0.09 -0.25 -0.04 1.41 0.94 1o5pA1 ASP 58 H -0.06 0.09 0.25 -0.55 8.40 8.14 1o5pA1 ASP 58 HA -0.03 0.14 0.24 -0.75 4.63 4.22 1o5pA1 ASP 58 HB2 -0.02 0.02 0.23 -0.04 2.71 2.90 1o5pA1 ASP 58 HB3 -0.03 0.17 0.23 -0.04 2.70 3.03 1o5pA1 ALA 59 H -0.02 0.10 0.13 -0.55 8.40 8.06 1o5pA1 ALA 59 HA -0.02 0.15 0.37 -0.75 4.34 4.08 1o5pA1 ALA 59 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.46 1o5pA1 ASN 60 H -0.03 -0.16 -0.13 -0.55 8.53 7.67 1o5pA1 ASN 60 HA -0.03 0.32 0.81 -0.75 4.76 5.11 1o5pA1 ASN 60 HB2 -0.02 -0.11 0.04 -0.04 2.88 2.74 1o5pA1 ASN 60 HB3 -0.03 -0.09 -0.12 -0.04 2.79 2.51 1o5pA1 ASN 60 HD21 -0.01 -0.13 -0.11 -0.04 7.03 6.73 1o5pA1 ASN 60 HD22 -0.01 0.08 -0.03 -0.04 7.74 7.73 1o5pA1 GLY 61 H -0.04 -0.23 -0.22 -0.55 8.43 7.39 1o5pA1 GLY 61 HA2 -0.09 -0.27 0.17 -0.51 4.01 3.31 1o5pA1 GLY 61 HA3 -0.11 0.35 0.55 -0.51 4.01 4.29 1o5pA1 SER 62 H -0.04 -0.00 0.16 -0.55 8.46 8.03 1o5pA1 SER 62 HA -0.03 0.51 0.97 -0.75 4.49 5.20 1o5pA1 SER 62 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 1o5pA1 SER 62 HB3 -0.02 0.09 0.07 -0.04 3.93 4.03 1o5pA1 ALA 63 H -0.02 0.63 0.28 -0.55 8.40 8.75 1o5pA1 ALA 63 HA -0.01 0.15 0.84 -0.75 4.34 4.56 1o5pA1 ALA 63 HB3 -0.00 0.02 -0.15 -0.04 1.41 1.23 1o5pA1 SER 64 H -0.01 0.21 0.07 -0.55 8.46 8.19 1o5pA1 SER 64 HA -0.01 0.34 1.18 -0.75 4.49 5.24 1o5pA1 SER 64 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 1o5pA1 SER 64 HB3 -0.01 0.08 -0.04 -0.04 3.93 3.92 1o5pA1 THR 65 H -0.01 0.74 0.29 -0.55 8.28 8.74 1o5pA1 THR 65 HA -0.00 0.09 0.80 -0.75 4.39 4.52 1o5pA1 THR 65 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 1o5pA1 THR 65 HG23 -0.01 -0.05 -0.23 -0.04 1.22 0.90 1o5pA1 SER 66 H -0.00 0.11 0.18 -0.55 8.46 8.20 1o5pA1 SER 66 HA -0.01 0.25 1.07 -0.75 4.49 5.04 1o5pA1 SER 66 HB2 -0.01 0.08 -0.06 -0.04 3.95 3.92 1o5pA1 SER 66 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.84 1o5pA1 LEU 67 H -0.01 0.72 0.42 -0.55 8.37 8.95 1o5pA1 LEU 67 HA 0.00 0.14 0.76 -0.75 4.35 4.49 1o5pA1 LEU 67 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.63 1o5pA1 LEU 67 HB3 0.00 0.01 0.10 -0.04 1.64 1.71 1o5pA1 LEU 67 HG -0.02 -0.04 -0.74 -0.04 1.64 0.80 1o5pA1 LEU 67 HD13 -0.03 -0.03 0.02 -0.04 0.93 0.85 1o5pA1 LEU 67 HD23 -0.05 -0.05 -0.08 -0.04 0.89 0.66 1o5pA1 THR 68 H 0.01 0.40 0.30 -0.55 8.28 8.44 1o5pA1 THR 68 HA 0.01 0.25 1.08 -0.75 4.39 4.98 1o5pA1 THR 68 HB 0.01 0.10 0.01 -0.04 4.32 4.39 1o5pA1 THR 68 HG23 0.01 -0.01 -0.00 -0.04 1.22 1.18 1o5pA1 VAL 69 H 0.01 0.39 0.18 -0.55 8.24 8.28 1o5pA1 VAL 69 HA -0.01 0.10 0.80 -0.75 4.13 4.27 1o5pA1 VAL 69 HB -0.04 0.05 -0.08 -0.04 2.12 2.00 1o5pA1 VAL 69 HG13 -0.03 -0.01 -0.32 -0.04 0.97 0.57 1o5pA1 VAL 69 HG23 0.00 -0.00 -0.09 -0.04 0.95 0.81 1o5pA1 ARG 70 H -0.10 0.21 0.02 -0.55 8.46 8.05 1o5pA1 ARG 70 HA 0.01 0.19 0.59 -0.75 4.34 4.38 1o5pA1 ARG 70 HB2 -0.17 -0.22 0.12 -0.04 1.90 1.58 1o5pA1 ARG 70 HB3 -0.04 -0.21 0.02 -0.04 1.80 1.53 1o5pA1 ARG 70 HG2 -0.01 0.01 -0.22 -0.04 1.67 1.41 1o5pA1 ARG 70 HG3 -0.04 0.15 -0.12 -0.04 1.67 1.62 1o5pA1 ARG 70 HD2 -0.03 0.03 -0.03 -0.04 3.22 3.15 1o5pA1 ARG 70 HD3 -0.02 -0.07 -0.06 -0.04 3.22 3.02 1o5pA1 ARG 71 H -0.58 0.03 0.03 -0.55 8.46 7.39 1o5pA1 ARG 71 HA -1.00 0.17 0.46 -0.75 4.34 3.22 1o5pA1 ARG 71 HB2 -0.28 -0.12 0.20 -0.04 1.90 1.66 1o5pA1 ARG 71 HB3 -0.38 -0.00 0.01 -0.04 1.80 1.38 1o5pA1 ARG 71 HG2 -1.79 0.06 -0.05 -0.04 1.67 -0.16 1o5pA1 ARG 71 HG3 -0.63 -0.09 0.09 -0.04 1.67 1.01 1o5pA1 ARG 71 HD2 -0.16 -0.00 0.02 -0.04 3.22 3.03 1o5pA1 ARG 71 HD3 -0.09 0.10 -0.02 -0.04 3.22 3.17 1o5pA1 SER 72 H -0.11 0.06 0.08 -0.55 8.46 7.95 1o5pA1 SER 72 HA 0.22 0.17 0.36 -0.75 4.49 4.49 1o5pA1 SER 72 HB2 0.06 0.02 -0.17 -0.04 3.95 3.83 1o5pA1 SER 72 HB3 0.06 0.02 -0.07 -0.04 3.93 3.90 1o5pA1 PHE 73 H 0.26 0.34 -0.01 -0.55 8.34 8.37 1o5pA1 PHE 73 HA -0.01 -0.00 0.51 -0.75 4.62 4.36 1o5pA1 PHE 73 HB2 -0.02 -0.07 0.00 -0.04 3.15 3.03 1o5pA1 PHE 73 HB3 -0.03 0.09 -0.42 -0.04 3.06 2.66 1o5pA1 PHE 73 HD2 -0.02 -0.08 0.07 -0.04 7.28 7.21 1o5pA1 PHE 73 HE2 -0.02 -0.07 -0.22 -0.04 7.38 7.03 1o5pA1 PHE 73 HZ -0.03 -0.09 -0.19 -0.04 7.32 6.97 1o5pA1 GLU 74 H 0.04 0.12 0.07 -0.55 8.60 8.29 1o5pA1 GLU 74 HA 0.05 -0.09 0.29 -0.75 4.29 3.78 1o5pA1 GLU 74 HB2 -0.15 -0.05 0.24 -0.04 2.09 2.09 1o5pA1 GLU 74 HB3 -0.07 0.03 0.09 -0.04 1.99 2.00 1o5pA1 GLU 74 HG2 0.15 0.06 0.05 -0.04 2.34 2.55 1o5pA1 GLU 74 HG3 0.14 -0.04 0.04 -0.04 2.34 2.44 1o5pA1 GLY 75 H 0.07 0.10 0.03 -0.55 8.43 8.09 1o5pA1 GLY 75 HA2 -0.19 0.24 0.52 -0.51 4.01 4.07 1o5pA1 GLY 75 HA3 0.09 0.07 0.43 -0.51 4.01 4.09 1o5pA1 PHE 76 H 0.33 0.54 -0.52 -0.55 8.34 8.13 1o5pA1 PHE 76 HA 0.02 -0.09 0.37 -0.75 4.62 4.17 1o5pA1 PHE 76 HB2 0.03 0.20 0.13 -0.04 3.15 3.47 1o5pA1 PHE 76 HB3 0.01 0.01 -0.06 -0.04 3.06 2.98 1o5pA1 PHE 76 HD2 -0.09 -0.08 -0.06 -0.04 7.28 7.01 1o5pA1 PHE 76 HE2 -0.08 -0.02 -0.00 -0.04 7.38 7.24 1o5pA1 PHE 76 HZ -0.05 0.01 0.01 -0.04 7.32 7.25 1o5pA1 LEU 77 H 0.04 0.18 0.42 -0.55 8.37 8.46 1o5pA1 LEU 77 HA 0.13 0.18 0.65 -0.75 4.35 4.55 1o5pA1 LEU 77 HB2 0.17 -0.13 0.00 -0.04 1.64 1.63 1o5pA1 LEU 77 HB3 0.08 -0.06 0.04 -0.04 1.64 1.65 1o5pA1 LEU 77 HG 0.14 0.00 -0.11 -0.04 1.64 1.64 1o5pA1 LEU 77 HD13 0.16 0.00 -0.14 -0.04 0.93 0.91 1o5pA1 LEU 77 HD23 0.27 -0.00 -0.17 -0.04 0.89 0.95 1o5pA1 PHE 78 H 0.24 0.26 0.19 -0.55 8.34 8.48 1o5pA1 PHE 78 HA 0.05 0.03 0.37 -0.75 4.62 4.32 1o5pA1 PHE 78 HB2 0.06 0.05 0.18 -0.04 3.15 3.39 1o5pA1 PHE 78 HB3 0.06 0.01 0.24 -0.04 3.06 3.32 1o5pA1 PHE 78 HD2 0.07 0.00 0.04 -0.04 7.28 7.35 1o5pA1 PHE 78 HE2 0.05 0.00 -0.04 -0.04 7.38 7.36 1o5pA1 PHE 78 HZ 0.04 0.01 -0.05 -0.04 7.32 7.27 1o5pA1 ASP 79 H -0.07 0.92 0.26 -0.55 8.40 8.97 1o5pA1 ASP 79 HA -0.14 0.14 0.52 -0.75 4.63 4.40 1o5pA1 ASP 79 HB2 0.06 0.08 -0.39 -0.04 2.71 2.42 1o5pA1 ASP 79 HB3 0.02 -0.09 -0.06 -0.04 2.70 2.52 1o5pA1 GLY 80 H -0.16 0.17 0.21 -0.55 8.43 8.11 1o5pA1 GLY 80 HA2 -0.15 -0.00 0.39 -0.51 4.01 3.74 1o5pA1 GLY 80 HA3 -0.10 0.14 0.60 -0.51 4.01 4.14 1o5pA1 THR 81 H -0.05 0.08 -0.80 -0.55 8.28 6.96 1o5pA1 THR 81 HA -0.08 0.14 0.72 -0.75 4.39 4.42 1o5pA1 THR 81 HB 0.01 0.04 -0.13 -0.04 4.32 4.20 1o5pA1 THR 81 HG23 -0.03 0.01 -0.00 -0.04 1.22 1.16 1o5pA1 ARG 82 H -0.06 0.19 0.15 -0.55 8.46 8.18 1o5pA1 ARG 82 HA -0.02 0.01 0.88 -0.75 4.34 4.46 1o5pA1 ARG 82 HB2 -0.04 -0.07 -0.00 -0.04 1.90 1.75 1o5pA1 ARG 82 HB3 -0.15 0.07 0.02 -0.04 1.80 1.71 1o5pA1 ARG 82 HG2 -0.05 0.03 0.12 -0.04 1.67 1.73 1o5pA1 ARG 82 HG3 -0.01 -0.08 -0.20 -0.04 1.67 1.33 1o5pA1 ARG 82 HD2 -0.07 0.02 -0.00 -0.04 3.22 3.13 1o5pA1 ARG 82 HD3 -0.06 0.04 0.02 -0.04 3.22 3.19 1o5pA1 TRP 83 H 0.24 0.45 0.12 -0.55 7.97 8.24 1o5pA1 TRP 83 HA -0.01 0.11 0.51 -0.75 4.62 4.48 1o5pA1 TRP 83 HB2 0.00 0.05 0.07 -0.04 3.23 3.31 1o5pA1 TRP 83 HB3 -0.03 0.03 0.03 -0.04 3.23 3.23 1o5pA1 TRP 83 HD1 0.02 -0.01 -0.08 -0.04 7.22 7.11 1o5pA1 TRP 83 HE1 0.03 0.00 -0.05 -0.04 10.20 10.14 1o5pA1 TRP 83 HE3 -0.03 0.04 -0.28 -0.04 7.59 7.28 1o5pA1 TRP 83 HZ2 0.02 0.02 -0.02 -0.04 7.44 7.43 1o5pA1 TRP 83 HZ3 0.00 -0.04 -0.08 -0.04 7.13 6.97 1o5pA1 TRP 83 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 1o5pA1 GLY 84 H 0.15 -0.07 -0.19 -0.55 8.43 7.76 1o5pA1 GLY 84 HA2 0.01 -0.00 0.20 -0.51 4.01 3.71 1o5pA1 GLY 84 HA3 -0.04 0.30 0.76 -0.51 4.01 4.51 1o5pA1 THR 85 H 0.03 0.17 0.04 -0.55 8.28 7.97 1o5pA1 THR 85 HA 0.02 -0.04 0.21 -0.75 4.39 3.83 1o5pA1 THR 85 HB 0.05 -0.02 -0.12 -0.04 4.32 4.19 1o5pA1 THR 85 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 1o5pA1 VAL 86 H -0.15 0.44 0.10 -0.55 8.24 8.08 1o5pA1 VAL 86 HA 0.17 0.08 0.48 -0.75 4.13 4.11 1o5pA1 VAL 86 HB -0.94 0.22 0.13 -0.04 2.12 1.49 1o5pA1 VAL 86 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 1o5pA1 VAL 86 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.81 1o5pA1 ASP 87 H 0.15 0.27 0.12 -0.55 8.40 8.39 1o5pA1 ASP 87 HA 0.13 -0.05 0.30 -0.75 4.63 4.26 1o5pA1 ASP 87 HB2 0.11 0.10 0.15 -0.04 2.71 3.03 1o5pA1 ASP 87 HB3 0.08 -0.09 0.01 -0.04 2.70 2.66 1o5pA1 CYS 88 H 0.12 0.35 -0.39 -0.55 8.50 8.04 1o5pA1 CYS 88 HA 0.20 0.07 0.28 -0.75 4.58 4.39 1o5pA1 CYS 88 HB2 -0.29 0.50 0.34 -0.04 2.97 3.48 1o5pA1 CYS 88 HB3 -0.21 -0.16 0.02 -0.04 2.97 2.57 1o5pA1 THR 89 H 0.04 -0.11 -0.85 -0.55 8.28 6.81 1o5pA1 THR 89 HA 0.08 0.16 0.54 -0.75 4.39 4.42 1o5pA1 THR 89 HB 0.04 0.05 0.11 -0.04 4.32 4.48 1o5pA1 THR 89 HG23 -0.01 -0.02 -0.04 -0.04 1.22 1.10 1o5pA1 THR 90 H 0.10 0.37 -0.39 -0.55 8.28 7.81 1o5pA1 THR 90 HA 0.07 0.17 0.89 -0.75 4.39 4.76 1o5pA1 THR 90 HB 0.09 -0.01 0.04 -0.04 4.32 4.40 1o5pA1 THR 90 HG23 0.09 -0.05 -0.14 -0.04 1.22 1.07 1o5pA1 ALA 91 H 0.11 0.15 0.04 -0.55 8.40 8.16 1o5pA1 ALA 91 HA 0.07 0.21 0.78 -0.75 4.34 4.64 1o5pA1 ALA 91 HB3 0.05 0.01 -0.06 -0.04 1.41 1.37 1o5pA1 ALA 92 H 0.08 0.16 0.10 -0.55 8.40 8.20 1o5pA1 ALA 92 HA 0.08 0.23 0.87 -0.75 4.34 4.76 1o5pA1 ALA 92 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1o5pA1 CYS 93 H 0.06 0.25 0.11 -0.55 8.50 8.37 1o5pA1 CYS 93 HA 0.06 0.12 0.75 -0.75 4.58 4.76 1o5pA1 CYS 93 HB2 -0.14 -0.02 0.02 -0.04 2.97 2.78 1o5pA1 CYS 93 HB3 -0.18 0.02 -0.20 -0.04 2.97 2.58 1o5pA1 GLN 94 H -0.05 0.45 0.30 -0.55 8.47 8.62 1o5pA1 GLN 94 HA -0.04 0.35 0.84 -0.75 4.36 4.75 1o5pA1 GLN 94 HB2 -0.04 0.03 0.03 -0.04 2.15 2.12 1o5pA1 GLN 94 HB3 -0.02 -0.17 -0.40 -0.04 2.02 1.39 1o5pA1 GLN 94 HG2 0.04 0.04 -0.63 -0.04 2.40 1.81 1o5pA1 GLN 94 HG3 0.01 -0.00 -0.48 -0.04 2.39 1.89 1o5pA1 GLN 94 HE21 0.08 -0.03 -0.41 -0.04 6.97 6.57 1o5pA1 GLN 94 HE22 0.19 -0.01 -0.00 -0.04 7.69 7.82 1o5pA1 VAL 95 H -0.06 0.76 0.31 -0.55 8.24 8.70 1o5pA1 VAL 95 HA -0.10 0.29 0.95 -0.75 4.13 4.52 1o5pA1 VAL 95 HB -0.06 -0.05 0.18 -0.04 2.12 2.14 1o5pA1 VAL 95 HG13 -0.07 -0.00 -0.20 -0.04 0.97 0.66 1o5pA1 VAL 95 HG23 -0.08 -0.01 -0.15 -0.04 0.95 0.67 1o5pA1 GLY 96 H -0.12 0.49 0.27 -0.55 8.43 8.53 1o5pA1 GLY 96 HA2 -0.04 0.13 0.77 -0.51 4.01 4.36 1o5pA1 GLY 96 HA3 -0.06 0.09 0.29 -0.51 4.01 3.82 1o5pA1 LEU 97 H -0.03 0.30 0.08 -0.55 8.37 8.18 1o5pA1 LEU 97 HA -0.07 0.34 1.04 -0.75 4.35 4.90 1o5pA1 LEU 97 HB2 0.12 -0.08 -0.01 -0.04 1.64 1.63 1o5pA1 LEU 97 HB3 0.06 0.12 0.08 -0.04 1.64 1.86 1o5pA1 LEU 97 HG -0.01 -0.19 -0.41 -0.04 1.64 0.99 1o5pA1 LEU 97 HD13 0.06 0.02 -0.01 -0.04 0.93 0.96 1o5pA1 LEU 97 HD23 0.03 -0.01 -0.26 -0.04 0.89 0.61 1o5pA1 SER 98 H -0.09 0.43 0.33 -0.55 8.46 8.58 1o5pA1 SER 98 HA -0.37 0.01 0.36 -0.75 4.49 3.73 1o5pA1 SER 98 HB2 -0.16 -0.04 -0.39 -0.04 3.95 3.32 1o5pA1 SER 98 HB3 -0.19 0.01 -0.02 -0.04 3.93 3.69 1o5pA1 ASP 99 H -0.37 0.14 -0.04 -0.55 8.40 7.58 1o5pA1 ASP 99 HA -0.16 0.34 1.05 -0.75 4.63 5.11 1o5pA1 ASP 99 HB2 0.03 0.13 0.11 -0.04 2.71 2.94 1o5pA1 ASP 99 HB3 -0.94 0.01 -0.01 -0.04 2.70 1.72 1o5pA1 ALA 100 H 0.01 0.21 0.09 -0.55 8.40 8.17 1o5pA1 ALA 100 HA 0.01 0.24 0.84 -0.75 4.34 4.67 1o5pA1 ALA 100 HB3 0.06 0.02 0.09 -0.04 1.41 1.54 1o5pA1 ALA 101 H -0.04 -0.01 -0.20 -0.55 8.40 7.60 1o5pA1 ALA 101 HA 0.02 0.26 0.92 -0.75 4.34 4.79 1o5pA1 ALA 101 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 1o5pA1 GLY 102 H -0.05 -0.05 0.03 -0.55 8.43 7.81 1o5pA1 GLY 102 HA2 -0.03 0.07 0.30 -0.51 4.01 3.84 1o5pA1 GLY 102 HA3 -0.01 0.11 0.46 -0.51 4.01 4.06 1o5pA1 ASN 103 H -0.06 0.15 0.19 -0.55 8.53 8.26 1o5pA1 ASN 103 HA -0.06 0.14 0.51 -0.75 4.76 4.60 1o5pA1 ASN 103 HB2 -0.02 -0.07 -0.35 -0.04 2.88 2.40 1o5pA1 ASN 103 HB3 -0.02 0.08 0.05 -0.04 2.79 2.86 1o5pA1 ASN 103 HD21 -0.01 0.95 0.67 -0.04 7.03 8.61 1o5pA1 ASN 103 HD22 0.13 -0.10 0.11 -0.04 7.74 7.83 1o5pA1 GLY 104 H -0.04 0.36 0.24 -0.55 8.43 8.45 1o5pA1 GLY 104 HA2 -0.09 0.04 0.48 -0.51 4.01 3.93 1o5pA1 GLY 104 HA3 -0.30 -0.07 0.40 -0.51 4.01 3.52 1o5pA1 PRO 105 HA 0.05 0.03 0.32 -0.51 4.44 4.32 1o5pA1 PRO 105 HB2 0.05 0.14 0.02 -0.04 2.28 2.45 1o5pA1 PRO 105 HB3 0.07 0.01 0.09 -0.04 2.02 2.15 1o5pA1 PRO 105 HG2 0.18 0.02 -0.02 -0.04 2.03 2.16 1o5pA1 PRO 105 HG3 0.21 0.02 0.06 -0.04 2.03 2.27 1o5pA1 PRO 105 HD2 -0.11 0.04 0.06 -0.04 3.68 3.63 1o5pA1 PRO 105 HD3 0.27 0.09 0.16 -0.04 3.65 4.13 1o5pA1 GLU 106 H 0.04 0.03 0.12 -0.55 8.60 8.25 1o5pA1 GLU 106 HA 0.10 0.20 0.72 -0.75 4.29 4.56 1o5pA1 GLU 106 HB2 0.08 -0.07 0.22 -0.04 2.09 2.28 1o5pA1 GLU 106 HB3 0.05 0.01 0.10 -0.04 1.99 2.12 1o5pA1 GLU 106 HG2 0.03 -0.05 0.07 -0.04 2.34 2.36 1o5pA1 GLU 106 HG3 0.03 0.02 -0.19 -0.04 2.34 2.16 1o5pA1 GLY 107 H 0.10 0.13 0.14 -0.55 8.43 8.26 1o5pA1 GLY 107 HA2 -0.01 0.24 0.77 -0.51 4.01 4.50 1o5pA1 GLY 107 HA3 -0.02 -0.01 -0.06 -0.51 4.01 3.41 1o5pA1 VAL 108 H -0.03 0.78 0.16 -0.55 8.24 8.59 1o5pA1 VAL 108 HA -0.01 0.11 0.85 -0.75 4.13 4.33 1o5pA1 VAL 108 HB -0.03 0.15 0.23 -0.04 2.12 2.43 1o5pA1 VAL 108 HG13 -0.05 0.02 -0.20 -0.04 0.97 0.71 1o5pA1 VAL 108 HG23 -0.02 0.01 0.07 -0.04 0.95 0.97 1o5pA1 ALA 109 H -0.01 0.14 0.17 -0.55 8.40 8.15 1o5pA1 ALA 109 HA -0.02 0.09 0.44 -0.75 4.34 4.10 1o5pA1 ALA 109 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 1o5pA1 ILE 110 H -0.08 0.41 0.34 -0.55 8.25 8.38 1o5pA1 ILE 110 HA -0.17 0.04 0.81 -0.75 4.18 4.11 1o5pA1 ILE 110 HB -0.46 0.04 0.20 -0.04 1.89 1.63 1o5pA1 ILE 110 HG12 -0.10 0.12 0.15 -0.04 1.49 1.62 1o5pA1 ILE 110 HG13 -0.11 -0.11 0.17 -0.04 1.21 1.12 1o5pA1 ILE 110 HG23 -0.14 -0.06 0.03 -0.04 0.93 0.73 1o5pA1 ILE 110 HD13 -0.13 -0.05 -0.13 -0.04 0.88 0.53 1o5pA1 SER 111 H -0.39 0.62 0.39 -0.55 8.46 8.53 1o5pA1 SER 111 HA -0.16 0.24 0.85 -0.75 4.49 4.66 1o5pA1 SER 111 HB2 -0.12 0.05 -0.20 -0.04 3.95 3.63 1o5pA1 SER 111 HB3 -0.14 -0.15 -0.08 -0.04 3.93 3.53 1o5pA1 PHE 112 H 0.04 0.30 0.07 -0.55 8.34 8.20 1o5pA1 PHE 112 HA -0.02 -0.07 0.98 -0.75 4.62 4.76 1o5pA1 PHE 112 HB2 -0.02 0.08 0.08 -0.04 3.15 3.25 1o5pA1 PHE 112 HB3 -0.02 0.03 0.01 -0.04 3.06 3.04 1o5pA1 PHE 112 HD2 -0.04 -0.02 -0.09 -0.04 7.28 7.09 1o5pA1 PHE 112 HE2 -0.12 0.08 -0.19 -0.04 7.38 7.10 1o5pA1 PHE 112 HZ -0.17 0.11 -0.42 -0.04 7.32 6.80 1o5pA1 ASN 113 H 0.05 -0.02 0.04 -0.55 8.53 8.06 1o5pA1 ASN 113 HA 0.05 0.23 0.46 -0.75 4.76 4.74 1o5pA1 ASN 113 HB2 0.02 0.08 0.06 -0.04 2.88 3.00 1o5pA1 ASN 113 HB3 0.01 -0.01 0.02 -0.04 2.79 2.77 1o5pA1 ASN 113 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1o5pA1 ASN 113 HD22 0.01 0.06 0.04 -0.04 7.74 7.81