============================================================================= 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 -0.985 4.506 11.378 -99.200 -91.000 TRP 39 1.040 9.759 3.605 -0.832 -99.200 -91.000 TRP6 39 1.020 8.986 2.368 1.069 -99.200 -91.000 PHE 52 1.000 -2.875 6.196 -2.283 -99.200 -91.000 PHE 73 1.000 2.268 -0.611 -8.609 -99.200 -91.000 PHE 76 1.000 -1.891 9.047 -8.635 -99.200 -91.000 PHE 78 1.000 4.145 12.674 -0.329 -99.200 -91.000 TRP 83 1.040 9.216 6.968 -11.392 -99.200 -91.000 TRP6 83 1.020 9.880 4.912 -12.409 -99.200 -91.000 PHE 112 1.000 1.448 -8.278 -8.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o5pA41 ALA 1 HA -0.01 -0.09 0.19 -0.75 4.34 3.67 1o5pA41 ALA 1 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 1o5pA41 ALA 2 H -0.01 0.06 0.10 -0.55 8.40 8.00 1o5pA41 ALA 2 HA -0.01 0.24 1.00 -0.75 4.34 4.82 1o5pA41 ALA 2 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1o5pA41 PRO 3 HA -0.05 -0.04 0.43 -0.51 4.44 4.26 1o5pA41 PRO 3 HB2 -0.05 -0.12 -0.06 -0.04 2.28 2.01 1o5pA41 PRO 3 HB3 -0.07 -0.03 -0.10 -0.04 2.02 1.77 1o5pA41 PRO 3 HG2 -0.01 -0.09 0.11 -0.04 2.03 1.99 1o5pA41 PRO 3 HG3 -0.01 0.05 0.19 -0.04 2.03 2.22 1o5pA41 PRO 3 HD2 -0.01 -0.00 0.28 -0.04 3.68 3.90 1o5pA41 PRO 3 HD3 -0.01 0.21 0.32 -0.04 3.65 4.13 1o5pA41 THR 4 H -0.08 0.12 0.23 -0.55 8.28 8.01 1o5pA41 THR 4 HA -0.04 0.02 0.37 -0.75 4.39 3.99 1o5pA41 THR 4 HB -0.03 0.14 0.20 -0.04 4.32 4.59 1o5pA41 THR 4 HG23 -0.03 0.06 -0.25 -0.04 1.22 0.95 1o5pA41 ALA 5 H -0.04 0.22 0.13 -0.55 8.40 8.17 1o5pA41 ALA 5 HA -0.06 -0.02 0.49 -0.75 4.34 4.00 1o5pA41 ALA 5 HB3 -0.06 0.01 0.05 -0.04 1.41 1.36 1o5pA41 THR 6 H -0.04 0.16 -0.02 -0.55 8.28 7.83 1o5pA41 THR 6 HA -0.03 0.16 0.88 -0.75 4.39 4.64 1o5pA41 THR 6 HB -0.03 0.06 0.01 -0.04 4.32 4.32 1o5pA41 THR 6 HG23 -0.03 0.02 -0.09 -0.04 1.22 1.08 1o5pA41 VAL 7 H -0.04 0.25 0.15 -0.55 8.24 8.05 1o5pA41 VAL 7 HA -0.04 0.53 1.17 -0.75 4.13 5.04 1o5pA41 VAL 7 HB -0.05 -0.04 0.13 -0.04 2.12 2.11 1o5pA41 VAL 7 HG13 -0.06 0.01 -0.20 -0.04 0.97 0.67 1o5pA41 VAL 7 HG23 -0.05 -0.01 -0.29 -0.04 0.95 0.56 1o5pA41 THR 8 H -0.04 0.62 0.20 -0.55 8.28 8.51 1o5pA41 THR 8 HA -0.05 -0.11 0.34 -0.75 4.39 3.82 1o5pA41 THR 8 HB -0.03 -0.02 -0.24 -0.04 4.32 3.99 1o5pA41 THR 8 HG23 -0.03 0.01 -0.10 -0.04 1.22 1.05 1o5pA41 PRO 9 HA -0.05 0.04 0.43 -0.51 4.44 4.35 1o5pA41 PRO 9 HB2 -0.05 0.17 -0.07 -0.04 2.28 2.28 1o5pA41 PRO 9 HB3 -0.04 0.02 0.14 -0.04 2.02 2.10 1o5pA41 PRO 9 HG2 -0.02 0.09 0.04 -0.04 2.03 2.10 1o5pA41 PRO 9 HG3 -0.02 0.03 0.11 -0.04 2.03 2.11 1o5pA41 PRO 9 HD2 -0.03 0.11 0.34 -0.04 3.68 4.06 1o5pA41 PRO 9 HD3 -0.02 0.14 0.43 -0.04 3.65 4.16 1o5pA41 SER 10 H -0.07 0.12 0.20 -0.55 8.46 8.16 1o5pA41 SER 10 HA -0.12 0.18 0.61 -0.75 4.49 4.41 1o5pA41 SER 10 HB2 -0.12 0.18 0.04 -0.04 3.95 4.02 1o5pA41 SER 10 HB3 -0.08 0.09 0.03 -0.04 3.93 3.93 1o5pA41 SER 11 H -0.11 0.07 0.07 -0.55 8.46 7.95 1o5pA41 SER 11 HA -0.31 0.42 1.01 -0.75 4.49 4.85 1o5pA41 SER 11 HB2 -0.10 0.03 -0.01 -0.04 3.95 3.83 1o5pA41 SER 11 HB3 -0.14 -0.09 0.01 -0.04 3.93 3.67 1o5pA41 GLY 12 H -0.10 0.14 0.17 -0.55 8.43 8.10 1o5pA41 GLY 12 HA2 0.01 -0.08 0.34 -0.51 4.01 3.76 1o5pA41 GLY 12 HA3 -0.02 0.17 0.56 -0.51 4.01 4.21 1o5pA41 LEU 13 H 0.03 -0.02 0.00 -0.55 8.37 7.83 1o5pA41 LEU 13 HA 0.03 0.21 0.57 -0.75 4.35 4.40 1o5pA41 LEU 13 HB2 0.26 -0.18 0.02 -0.04 1.64 1.71 1o5pA41 LEU 13 HB3 0.13 0.14 -0.08 -0.04 1.64 1.78 1o5pA41 LEU 13 HG -0.10 -0.17 -0.53 -0.04 1.64 0.81 1o5pA41 LEU 13 HD13 -0.04 0.03 -0.20 -0.04 0.93 0.68 1o5pA41 LEU 13 HD23 -0.01 0.08 -0.25 -0.04 0.89 0.66 1o5pA41 SER 14 H 0.22 -0.15 0.04 -0.55 8.46 8.02 1o5pA41 SER 14 HA 0.09 -0.11 0.36 -0.75 4.49 4.08 1o5pA41 SER 14 HB2 0.04 -0.06 -0.07 -0.04 3.95 3.83 1o5pA41 SER 14 HB3 0.04 0.25 -0.62 -0.04 3.93 3.56 1o5pA41 ASP 15 H -0.01 0.07 0.12 -0.55 8.40 8.03 1o5pA41 ASP 15 HA -0.06 -0.10 0.40 -0.75 4.63 4.12 1o5pA41 ASP 15 HB2 -0.04 0.06 0.04 -0.04 2.71 2.74 1o5pA41 ASP 15 HB3 -0.06 -0.09 0.18 -0.04 2.70 2.68 1o5pA41 GLY 16 H -0.00 0.08 0.21 -0.55 8.43 8.17 1o5pA41 GLY 16 HA2 0.01 -0.05 0.29 -0.51 4.01 3.74 1o5pA41 GLY 16 HA3 0.01 0.18 0.93 -0.51 4.01 4.62 1o5pA41 THR 17 H 0.03 0.21 0.15 -0.55 8.28 8.12 1o5pA41 THR 17 HA 0.01 0.20 0.99 -0.75 4.39 4.83 1o5pA41 THR 17 HB 0.02 0.20 0.15 -0.04 4.32 4.65 1o5pA41 THR 17 HG23 0.04 -0.03 -0.09 -0.04 1.22 1.10 1o5pA41 VAL 18 H 0.01 0.20 0.22 -0.55 8.24 8.12 1o5pA41 VAL 18 HA 0.00 0.16 1.02 -0.75 4.13 4.56 1o5pA41 VAL 18 HB -0.00 -0.04 -0.02 -0.04 2.12 2.02 1o5pA41 VAL 18 HG13 -0.00 0.00 -0.33 -0.04 0.97 0.59 1o5pA41 VAL 18 HG23 0.00 0.04 -0.35 -0.04 0.95 0.61 1o5pA41 VAL 19 H -0.01 0.69 0.37 -0.55 8.24 8.74 1o5pA41 VAL 19 HA -0.02 0.23 0.95 -0.75 4.13 4.53 1o5pA41 VAL 19 HB -0.04 -0.00 -0.21 -0.04 2.12 1.83 1o5pA41 VAL 19 HG13 -0.03 0.08 -0.21 -0.04 0.97 0.77 1o5pA41 VAL 19 HG23 -0.04 -0.00 -0.11 -0.04 0.95 0.75 1o5pA41 LYS 20 H -0.03 0.64 0.21 -0.55 8.42 8.69 1o5pA41 LYS 20 HA -0.02 0.14 0.95 -0.75 4.32 4.63 1o5pA41 LYS 20 HB2 -0.02 0.00 0.08 -0.04 1.87 1.89 1o5pA41 LYS 20 HB3 -0.02 -0.01 0.19 -0.04 1.79 1.91 1o5pA41 LYS 20 HG2 -0.02 0.08 -0.27 -0.04 1.46 1.21 1o5pA41 LYS 20 HG3 -0.02 -0.04 -0.12 -0.04 1.46 1.24 1o5pA41 LYS 20 HD2 -0.02 -0.02 -0.08 -0.04 1.69 1.53 1o5pA41 LYS 20 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 1o5pA41 LYS 20 HE2 -0.02 -0.04 -0.13 -0.04 2.99 2.77 1o5pA41 LYS 20 HE3 -0.02 0.00 -0.28 -0.04 2.99 2.65 1o5pA41 VAL 21 H -0.04 0.49 0.26 -0.55 8.24 8.41 1o5pA41 VAL 21 HA -0.04 0.16 0.91 -0.75 4.13 4.40 1o5pA41 VAL 21 HB -0.06 -0.05 -0.11 -0.04 2.12 1.85 1o5pA41 VAL 21 HG13 -0.05 -0.00 0.05 -0.04 0.97 0.92 1o5pA41 VAL 21 HG23 -0.06 -0.01 -0.32 -0.04 0.95 0.52 1o5pA41 ALA 22 H -0.04 0.43 0.12 -0.55 8.40 8.36 1o5pA41 ALA 22 HA -0.04 0.42 1.32 -0.75 4.34 5.28 1o5pA41 ALA 22 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 1o5pA41 GLY 23 H -0.05 0.31 0.25 -0.55 8.43 8.39 1o5pA41 GLY 23 HA2 -0.08 0.36 1.16 -0.51 4.01 4.93 1o5pA41 GLY 23 HA3 -0.11 0.02 0.38 -0.51 4.01 3.79 1o5pA41 ALA 24 H -0.08 0.59 0.12 -0.55 8.40 8.49 1o5pA41 ALA 24 HA -0.04 0.04 0.66 -0.75 4.34 4.24 1o5pA41 ALA 24 HB3 -0.03 0.01 -0.15 -0.04 1.41 1.19 1o5pA41 GLY 25 H -0.04 0.03 -0.36 -0.55 8.43 7.51 1o5pA41 GLY 25 HA2 -0.02 0.07 0.05 -0.51 4.01 3.61 1o5pA41 GLY 25 HA3 -0.03 0.22 0.01 -0.51 4.01 3.69 1o5pA41 LEU 26 H -0.07 0.12 0.00 -0.55 8.37 7.88 1o5pA41 LEU 26 HA -0.12 0.11 0.64 -0.75 4.35 4.22 1o5pA41 LEU 26 HB2 -0.23 -0.02 -0.04 -0.04 1.64 1.31 1o5pA41 LEU 26 HB3 -0.92 -0.04 0.12 -0.04 1.64 0.76 1o5pA41 LEU 26 HG -0.16 0.23 -0.04 -0.04 1.64 1.63 1o5pA41 LEU 26 HD13 -0.32 -0.06 -0.12 -0.04 0.93 0.39 1o5pA41 LEU 26 HD23 -0.26 -0.01 -0.02 -0.04 0.89 0.56 1o5pA41 GLN 27 H 0.26 0.07 0.12 -0.55 8.47 8.37 1o5pA41 GLN 27 HA 0.11 0.06 0.32 -0.75 4.36 4.09 1o5pA41 GLN 27 HB2 0.38 -0.04 0.19 -0.04 2.15 2.64 1o5pA41 GLN 27 HB3 0.11 -0.02 0.01 -0.04 2.02 2.08 1o5pA41 GLN 27 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.38 1o5pA41 GLN 27 HG3 0.08 0.07 0.00 -0.04 2.39 2.50 1o5pA41 GLN 27 HE21 0.11 -0.00 0.01 -0.04 6.97 7.05 1o5pA41 GLN 27 HE22 0.07 -0.01 0.02 -0.04 7.69 7.72 1o5pA41 ALA 28 H 0.06 0.14 0.20 -0.55 8.40 8.25 1o5pA41 ALA 28 HA 0.05 -0.07 -0.15 -0.75 4.34 3.41 1o5pA41 ALA 28 HB3 0.03 -0.08 0.11 -0.04 1.41 1.43 1o5pA41 GLY 29 H 0.08 0.17 0.63 -0.55 8.43 8.77 1o5pA41 GLY 29 HA2 0.03 -0.08 0.25 -0.51 4.01 3.69 1o5pA41 GLY 29 HA3 0.02 0.12 0.82 -0.51 4.01 4.46 1o5pA41 THR 30 H 0.08 0.13 0.25 -0.55 8.28 8.19 1o5pA41 THR 30 HA -0.05 0.10 0.80 -0.75 4.39 4.48 1o5pA41 THR 30 HB -0.04 0.06 -0.29 -0.04 4.32 4.01 1o5pA41 THR 30 HG23 -0.34 0.04 0.07 -0.04 1.22 0.95 1o5pA41 ALA 31 H -0.05 0.15 0.08 -0.55 8.40 8.04 1o5pA41 ALA 31 HA 0.02 -0.06 0.23 -0.75 4.34 3.77 1o5pA41 ALA 31 HB3 -0.02 0.01 -0.02 -0.04 1.41 1.35 1o5pA41 TYR 32 H 0.12 0.67 0.37 -0.55 8.29 8.90 1o5pA41 TYR 32 HA 0.00 0.28 1.16 -0.75 4.56 5.26 1o5pA41 TYR 32 HB2 -0.00 0.02 0.19 -0.04 3.06 3.22 1o5pA41 TYR 32 HB3 -0.01 -0.01 0.08 -0.04 2.98 2.99 1o5pA41 TYR 32 HD2 -0.00 -0.06 -0.04 -0.04 7.15 7.00 1o5pA41 TYR 32 HE2 0.00 -0.03 0.07 -0.04 6.85 6.85 1o5pA41 ASP 33 H 0.13 0.90 0.42 -0.55 8.40 9.30 1o5pA41 ASP 33 HA 0.06 0.21 0.93 -0.75 4.63 5.07 1o5pA41 ASP 33 HB2 0.06 0.00 -0.06 -0.04 2.71 2.66 1o5pA41 ASP 33 HB3 -0.03 -0.03 -0.12 -0.04 2.70 2.49 1o5pA41 VAL 34 H -0.07 0.47 0.10 -0.55 8.24 8.19 1o5pA41 VAL 34 HA -0.10 0.32 0.85 -0.75 4.13 4.45 1o5pA41 VAL 34 HB -0.02 -0.03 -0.44 -0.04 2.12 1.59 1o5pA41 VAL 34 HG13 -0.04 -0.03 -0.07 -0.04 0.97 0.80 1o5pA41 VAL 34 HG23 -0.06 0.03 -0.18 -0.04 0.95 0.69 1o5pA41 GLY 35 H -0.21 0.50 0.26 -0.55 8.43 8.44 1o5pA41 GLY 35 HA2 -0.19 0.27 0.57 -0.51 4.01 4.15 1o5pA41 GLY 35 HA3 -0.49 -0.07 0.24 -0.51 4.01 3.17 1o5pA41 GLN 36 H -0.14 0.13 0.12 -0.55 8.47 8.04 1o5pA41 GLN 36 HA -0.12 0.28 0.85 -0.75 4.36 4.61 1o5pA41 GLN 36 HB2 -0.14 0.05 -0.06 -0.04 2.15 1.97 1o5pA41 GLN 36 HB3 -0.07 -0.00 0.08 -0.04 2.02 1.98 1o5pA41 GLN 36 HG2 0.12 -0.12 0.21 -0.04 2.40 2.57 1o5pA41 GLN 36 HG3 -0.05 0.06 -0.19 -0.04 2.39 2.17 1o5pA41 GLN 36 HE21 -2.00 -0.01 -0.12 -0.04 6.97 4.80 1o5pA41 GLN 36 HE22 -1.00 0.37 0.02 -0.04 7.69 7.04 1o5pA41 CYS 37 H -0.14 0.59 0.27 -0.55 8.50 8.67 1o5pA41 CYS 37 HA 0.11 0.24 0.97 -0.75 4.58 5.15 1o5pA41 CYS 37 HB2 -0.40 0.00 -0.14 -0.04 2.97 2.39 1o5pA41 CYS 37 HB3 -0.19 -0.01 -0.25 -0.04 2.97 2.49 1o5pA41 ALA 38 H -0.02 0.55 0.16 -0.55 8.40 8.54 1o5pA41 ALA 38 HA -0.06 0.20 1.05 -0.75 4.34 4.77 1o5pA41 ALA 38 HB3 0.18 -0.00 -0.16 -0.04 1.41 1.39 1o5pA41 TRP 39 H 0.14 0.25 0.19 -0.55 7.97 8.01 1o5pA41 TRP 39 HA -0.09 0.38 0.98 -0.75 4.62 5.14 1o5pA41 TRP 39 HB2 -0.03 0.00 0.25 -0.04 3.23 3.41 1o5pA41 TRP 39 HB3 -0.05 -0.01 0.12 -0.04 3.23 3.25 1o5pA41 TRP 39 HD1 -0.04 0.04 -0.19 -0.04 7.22 6.99 1o5pA41 TRP 39 HE1 -0.03 0.00 -0.12 -0.04 10.20 10.01 1o5pA41 TRP 39 HE3 -0.02 -0.00 0.04 -0.04 7.59 7.57 1o5pA41 TRP 39 HZ2 -0.04 0.03 -0.03 -0.04 7.44 7.37 1o5pA41 TRP 39 HZ3 -0.02 -0.02 -0.01 -0.04 7.13 7.04 1o5pA41 TRP 39 HH2 -0.02 0.05 -0.01 -0.04 7.19 7.16 1o5pA41 VAL 40 H -0.09 0.44 0.25 -0.55 8.24 8.28 1o5pA41 VAL 40 HA -0.07 0.18 0.82 -0.75 4.13 4.30 1o5pA41 VAL 40 HB -0.47 -0.00 0.13 -0.04 2.12 1.73 1o5pA41 VAL 40 HG13 -0.45 -0.00 -0.23 -0.04 0.97 0.25 1o5pA41 VAL 40 HG23 -0.93 0.00 -0.11 -0.04 0.95 -0.13 1o5pA41 ASP 41 H 0.06 0.19 -0.09 -0.55 8.40 8.01 1o5pA41 ASP 41 HA 0.01 0.09 0.30 -0.75 4.63 4.28 1o5pA41 ASP 41 HB2 -0.00 -0.06 -0.57 -0.04 2.71 2.04 1o5pA41 ASP 41 HB3 0.05 0.00 -0.07 -0.04 2.70 2.65 1o5pA41 THR 42 H 0.02 0.19 0.08 -0.55 8.28 8.01 1o5pA41 THR 42 HA -0.06 0.06 0.51 -0.75 4.39 4.14 1o5pA41 THR 42 HB 0.00 0.05 0.14 -0.04 4.32 4.47 1o5pA41 THR 42 HG23 -0.04 0.01 0.03 -0.04 1.22 1.18 1o5pA41 GLY 43 H -0.05 0.24 0.28 -0.55 8.43 8.35 1o5pA41 GLY 43 HA2 0.10 0.02 0.28 -0.51 4.01 3.90 1o5pA41 GLY 43 HA3 0.07 0.15 0.59 -0.51 4.01 4.30 1o5pA41 VAL 44 H 0.18 0.27 -0.21 -0.55 8.24 7.93 1o5pA41 VAL 44 HA 0.11 0.23 0.85 -0.75 4.13 4.56 1o5pA41 VAL 44 HB -0.08 -0.20 0.00 -0.04 2.12 1.81 1o5pA41 VAL 44 HG13 -0.10 0.02 -0.12 -0.04 0.97 0.73 1o5pA41 VAL 44 HG23 0.07 0.01 -0.54 -0.04 0.95 0.45 1o5pA41 LEU 45 H 0.12 0.20 0.02 -0.55 8.37 8.16 1o5pA41 LEU 45 HA -0.23 0.28 0.91 -0.75 4.35 4.55 1o5pA41 LEU 45 HB2 0.09 -0.02 -0.13 -0.04 1.64 1.54 1o5pA41 LEU 45 HB3 0.02 -0.03 0.15 -0.04 1.64 1.74 1o5pA41 LEU 45 HG -0.33 -0.01 -0.25 -0.04 1.64 1.00 1o5pA41 LEU 45 HD13 -1.81 0.00 -0.27 -0.04 0.93 -1.19 1o5pA41 LEU 45 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.51 1o5pA41 ALA 46 H -0.18 0.50 0.16 -0.55 8.40 8.34 1o5pA41 ALA 46 HA 0.06 0.49 0.38 -0.75 4.34 4.51 1o5pA41 ALA 46 HB3 -0.15 0.05 0.13 -0.04 1.41 1.39 1o5pA41 CYS 47 H 0.18 0.48 0.11 -0.55 8.50 8.71 1o5pA41 CYS 47 HA 0.14 0.24 1.09 -0.75 4.58 5.29 1o5pA41 CYS 47 HB2 0.11 -0.02 -0.14 -0.04 2.97 2.89 1o5pA41 CYS 47 HB3 0.52 -0.04 -0.11 -0.04 2.97 3.30 1o5pA41 ASN 48 H 0.22 0.44 0.28 -0.55 8.53 8.93 1o5pA41 ASN 48 HA 0.02 0.21 1.00 -0.75 4.76 5.24 1o5pA41 ASN 48 HB2 0.39 0.05 -0.03 -0.04 2.88 3.25 1o5pA41 ASN 48 HB3 0.30 0.05 0.23 -0.04 2.79 3.33 1o5pA41 ASN 48 HD21 0.14 0.06 0.03 -0.04 7.03 7.22 1o5pA41 ASN 48 HD22 0.08 0.05 -0.02 -0.04 7.74 7.80 1o5pA41 PRO 49 HA -0.03 0.12 0.41 -0.51 4.44 4.43 1o5pA41 PRO 49 HB2 -0.23 0.05 0.15 -0.04 2.28 2.22 1o5pA41 PRO 49 HB3 -0.62 0.06 0.14 -0.04 2.02 1.56 1o5pA41 PRO 49 HG2 -0.33 0.02 0.07 -0.04 2.03 1.75 1o5pA41 PRO 49 HG3 -2.23 0.05 0.08 -0.04 2.03 -0.11 1o5pA41 PRO 49 HD2 -0.15 0.03 0.23 -0.04 3.68 3.75 1o5pA41 PRO 49 HD3 -0.62 0.27 0.28 -0.04 3.65 3.53 1o5pA41 ALA 50 H 0.07 0.15 -0.85 -0.55 8.40 7.23 1o5pA41 ALA 50 HA 0.03 0.22 0.88 -0.75 4.34 4.72 1o5pA41 ALA 50 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1o5pA41 ASP 51 H 0.11 0.22 0.05 -0.55 8.40 8.23 1o5pA41 ASP 51 HA 0.00 0.12 0.81 -0.75 4.63 4.81 1o5pA41 ASP 51 HB2 -0.09 -0.11 0.23 -0.04 2.71 2.70 1o5pA41 ASP 51 HB3 -0.03 0.15 -0.09 -0.04 2.70 2.69 1o5pA41 PHE 52 H 0.19 0.03 -0.14 -0.55 8.34 7.87 1o5pA41 PHE 52 HA -0.02 0.14 0.60 -0.75 4.62 4.58 1o5pA41 PHE 52 HB2 -0.07 -0.06 0.15 -0.04 3.15 3.12 1o5pA41 PHE 52 HB3 -0.03 0.04 0.11 -0.04 3.06 3.14 1o5pA41 PHE 52 HD2 -0.06 0.06 -0.11 -0.04 7.28 7.13 1o5pA41 PHE 52 HE2 -0.03 -0.04 -0.29 -0.04 7.38 6.99 1o5pA41 PHE 52 HZ 0.04 0.00 -0.17 -0.04 7.32 7.15 1o5pA41 SER 53 H -0.06 0.90 0.37 -0.55 8.46 9.13 1o5pA41 SER 53 HA 0.06 0.18 0.84 -0.75 4.49 4.81 1o5pA41 SER 53 HB2 -0.01 0.14 -0.02 -0.04 3.95 4.01 1o5pA41 SER 53 HB3 0.01 -0.09 0.04 -0.04 3.93 3.85 1o5pA41 SER 54 H 0.03 0.17 0.10 -0.55 8.46 8.21 1o5pA41 SER 54 HA 0.05 0.16 0.55 -0.75 4.49 4.50 1o5pA41 SER 54 HB2 0.08 0.11 -0.58 -0.04 3.95 3.52 1o5pA41 SER 54 HB3 0.06 -0.09 -0.13 -0.04 3.93 3.73 1o5pA41 VAL 55 H 0.07 0.63 0.31 -0.55 8.24 8.70 1o5pA41 VAL 55 HA 0.04 0.10 0.63 -0.75 4.13 4.14 1o5pA41 VAL 55 HB 0.03 0.09 -0.02 -0.04 2.12 2.18 1o5pA41 VAL 55 HG13 0.03 -0.04 -0.19 -0.04 0.97 0.72 1o5pA41 VAL 55 HG23 0.03 -0.03 -0.05 -0.04 0.95 0.86 1o5pA41 THR 56 H 0.04 0.17 0.12 -0.55 8.28 8.06 1o5pA41 THR 56 HA 0.10 0.17 0.69 -0.75 4.39 4.60 1o5pA41 THR 56 HB 0.03 0.01 -0.00 -0.04 4.32 4.32 1o5pA41 THR 56 HG23 0.04 -0.03 -0.42 -0.04 1.22 0.77 1o5pA41 ALA 57 H 0.21 0.40 -0.01 -0.55 8.40 8.46 1o5pA41 ALA 57 HA 0.07 -0.11 0.28 -0.75 4.34 3.83 1o5pA41 ALA 57 HB3 0.16 0.09 -0.24 -0.04 1.41 1.37 1o5pA41 ASP 58 H 0.03 0.08 0.23 -0.55 8.40 8.20 1o5pA41 ASP 58 HA 0.03 0.15 0.24 -0.75 4.63 4.29 1o5pA41 ASP 58 HB2 0.02 0.14 0.23 -0.04 2.71 3.06 1o5pA41 ASP 58 HB3 0.01 -0.19 0.26 -0.04 2.70 2.74 1o5pA41 ALA 59 H 0.01 0.10 0.12 -0.55 8.40 8.09 1o5pA41 ALA 59 HA 0.01 0.15 0.35 -0.75 4.34 4.11 1o5pA41 ALA 59 HB3 0.01 -0.00 0.11 -0.04 1.41 1.48 1o5pA41 ASN 60 H 0.01 -0.16 -0.15 -0.55 8.53 7.68 1o5pA41 ASN 60 HA 0.01 0.33 0.80 -0.75 4.76 5.14 1o5pA41 ASN 60 HB2 -0.00 -0.09 0.01 -0.04 2.88 2.76 1o5pA41 ASN 60 HB3 -0.01 -0.12 -0.16 -0.04 2.79 2.46 1o5pA41 ASN 60 HD21 -0.00 -0.10 -0.07 -0.04 7.03 6.82 1o5pA41 ASN 60 HD22 -0.00 0.11 -0.04 -0.04 7.74 7.77 1o5pA41 GLY 61 H 0.01 -0.23 -0.24 -0.55 8.43 7.43 1o5pA41 GLY 61 HA2 0.03 -0.27 0.20 -0.51 4.01 3.46 1o5pA41 GLY 61 HA3 0.01 0.34 0.54 -0.51 4.01 4.40 1o5pA41 SER 62 H 0.00 0.00 0.15 -0.55 8.46 8.07 1o5pA41 SER 62 HA -0.04 0.50 0.96 -0.75 4.49 5.17 1o5pA41 SER 62 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.02 1o5pA41 SER 62 HB3 -0.02 0.09 0.07 -0.04 3.93 4.02 1o5pA41 ALA 63 H -0.04 0.62 0.28 -0.55 8.40 8.72 1o5pA41 ALA 63 HA -0.00 0.15 0.84 -0.75 4.34 4.58 1o5pA41 ALA 63 HB3 -0.01 0.02 -0.14 -0.04 1.41 1.24 1o5pA41 SER 64 H -0.01 0.21 0.07 -0.55 8.46 8.18 1o5pA41 SER 64 HA -0.02 0.21 1.04 -0.75 4.49 4.97 1o5pA41 SER 64 HB2 -0.01 0.00 0.12 -0.04 3.95 4.02 1o5pA41 SER 64 HB3 -0.02 0.06 -0.03 -0.04 3.93 3.90 1o5pA41 THR 65 H -0.02 0.65 0.19 -0.55 8.28 8.55 1o5pA41 THR 65 HA -0.01 0.10 0.80 -0.75 4.39 4.53 1o5pA41 THR 65 HB -0.00 0.00 -0.10 -0.04 4.32 4.18 1o5pA41 THR 65 HG23 -0.02 0.05 -0.10 -0.04 1.22 1.11 1o5pA41 SER 66 H -0.01 0.13 0.15 -0.55 8.46 8.19 1o5pA41 SER 66 HA -0.02 0.25 1.04 -0.75 4.49 5.01 1o5pA41 SER 66 HB2 -0.01 0.06 -0.09 -0.04 3.95 3.87 1o5pA41 SER 66 HB3 -0.01 -0.06 -0.01 -0.04 3.93 3.81 1o5pA41 LEU 67 H -0.02 0.62 0.39 -0.55 8.37 8.81 1o5pA41 LEU 67 HA -0.00 0.15 0.85 -0.75 4.35 4.59 1o5pA41 LEU 67 HB2 -0.02 0.01 0.09 -0.04 1.64 1.67 1o5pA41 LEU 67 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 1o5pA41 LEU 67 HG -0.03 -0.06 -0.55 -0.04 1.64 0.95 1o5pA41 LEU 67 HD13 -0.04 0.00 0.05 -0.04 0.93 0.90 1o5pA41 LEU 67 HD23 -0.07 -0.04 -0.09 -0.04 0.89 0.65 1o5pA41 THR 68 H 0.01 0.34 0.30 -0.55 8.28 8.38 1o5pA41 THR 68 HA 0.00 0.18 0.98 -0.75 4.39 4.80 1o5pA41 THR 68 HB 0.01 -0.05 0.07 -0.04 4.32 4.30 1o5pA41 THR 68 HG23 0.02 0.00 0.09 -0.04 1.22 1.29 1o5pA41 VAL 69 H 0.01 0.47 0.22 -0.55 8.24 8.39 1o5pA41 VAL 69 HA -0.01 0.06 0.66 -0.75 4.13 4.09 1o5pA41 VAL 69 HB -0.04 0.02 -0.07 -0.04 2.12 1.99 1o5pA41 VAL 69 HG13 -0.04 -0.00 -0.35 -0.04 0.97 0.54 1o5pA41 VAL 69 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 1o5pA41 ARG 70 H -0.12 0.26 0.07 -0.55 8.46 8.11 1o5pA41 ARG 70 HA -0.10 0.13 0.56 -0.75 4.34 4.18 1o5pA41 ARG 70 HB2 -0.18 -0.16 0.08 -0.04 1.90 1.59 1o5pA41 ARG 70 HB3 -0.06 -0.18 -0.01 -0.04 1.80 1.51 1o5pA41 ARG 70 HG2 -0.01 0.00 -0.19 -0.04 1.67 1.43 1o5pA41 ARG 70 HG3 -0.03 0.06 -0.08 -0.04 1.67 1.58 1o5pA41 ARG 70 HD2 -0.05 0.07 -0.15 -0.04 3.22 3.05 1o5pA41 ARG 70 HD3 -0.03 -0.08 -0.08 -0.04 3.22 2.99 1o5pA41 ARG 71 H -0.71 0.01 0.02 -0.55 8.46 7.23 1o5pA41 ARG 71 HA -1.40 0.08 0.30 -0.75 4.34 2.57 1o5pA41 ARG 71 HB2 -0.21 -0.04 0.16 -0.04 1.90 1.77 1o5pA41 ARG 71 HB3 -0.46 0.05 0.11 -0.04 1.80 1.45 1o5pA41 ARG 71 HG2 -0.20 -0.01 0.12 -0.04 1.67 1.54 1o5pA41 ARG 71 HG3 -0.25 0.04 0.12 -0.04 1.67 1.55 1o5pA41 ARG 71 HD2 -0.06 0.06 0.08 -0.04 3.22 3.26 1o5pA41 ARG 71 HD3 -0.07 0.03 0.09 -0.04 3.22 3.23 1o5pA41 SER 72 H -0.09 0.05 0.07 -0.55 8.46 7.94 1o5pA41 SER 72 HA 0.25 0.25 0.33 -0.75 4.49 4.56 1o5pA41 SER 72 HB2 0.05 0.01 -0.11 -0.04 3.95 3.86 1o5pA41 SER 72 HB3 0.07 0.06 -0.20 -0.04 3.93 3.82 1o5pA41 PHE 73 H 0.15 0.32 -0.04 -0.55 8.34 8.21 1o5pA41 PHE 73 HA 0.00 -0.00 0.46 -0.75 4.62 4.33 1o5pA41 PHE 73 HB2 0.00 -0.09 0.03 -0.04 3.15 3.05 1o5pA41 PHE 73 HB3 -0.04 0.20 -0.37 -0.04 3.06 2.81 1o5pA41 PHE 73 HD2 -0.01 -0.10 0.05 -0.04 7.28 7.18 1o5pA41 PHE 73 HE2 -0.00 -0.03 -0.19 -0.04 7.38 7.12 1o5pA41 PHE 73 HZ -0.02 -0.09 -0.18 -0.04 7.32 6.99 1o5pA41 GLU 74 H 0.10 0.12 0.08 -0.55 8.60 8.34 1o5pA41 GLU 74 HA 0.06 -0.08 0.27 -0.75 4.29 3.79 1o5pA41 GLU 74 HB2 0.05 -0.06 0.25 -0.04 2.09 2.28 1o5pA41 GLU 74 HB3 0.24 0.05 0.11 -0.04 1.99 2.34 1o5pA41 GLU 74 HG2 0.09 -0.01 0.07 -0.04 2.34 2.45 1o5pA41 GLU 74 HG3 0.17 0.06 0.05 -0.04 2.34 2.58 1o5pA41 GLY 75 H 0.04 0.13 0.08 -0.55 8.43 8.13 1o5pA41 GLY 75 HA2 -0.18 0.27 0.45 -0.51 4.01 4.03 1o5pA41 GLY 75 HA3 0.00 0.03 0.42 -0.51 4.01 3.95 1o5pA41 PHE 76 H 0.42 0.67 -0.32 -0.55 8.34 8.56 1o5pA41 PHE 76 HA 0.03 -0.09 0.39 -0.75 4.62 4.20 1o5pA41 PHE 76 HB2 0.09 0.14 0.12 -0.04 3.15 3.45 1o5pA41 PHE 76 HB3 0.04 0.02 -0.06 -0.04 3.06 3.02 1o5pA41 PHE 76 HD2 -0.06 -0.05 -0.04 -0.04 7.28 7.09 1o5pA41 PHE 76 HE2 -0.06 -0.02 -0.00 -0.04 7.38 7.26 1o5pA41 PHE 76 HZ -0.04 0.01 0.01 -0.04 7.32 7.25 1o5pA41 LEU 77 H 0.02 0.17 0.43 -0.55 8.37 8.45 1o5pA41 LEU 77 HA 0.14 0.17 0.62 -0.75 4.35 4.53 1o5pA41 LEU 77 HB2 0.17 -0.14 -0.02 -0.04 1.64 1.61 1o5pA41 LEU 77 HB3 0.08 -0.06 0.03 -0.04 1.64 1.66 1o5pA41 LEU 77 HG 0.16 0.00 -0.11 -0.04 1.64 1.65 1o5pA41 LEU 77 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.90 1o5pA41 LEU 77 HD23 0.29 -0.00 -0.18 -0.04 0.89 0.96 1o5pA41 PHE 78 H 0.26 0.25 0.19 -0.55 8.34 8.49 1o5pA41 PHE 78 HA 0.07 0.03 0.37 -0.75 4.62 4.34 1o5pA41 PHE 78 HB2 0.09 0.05 0.18 -0.04 3.15 3.42 1o5pA41 PHE 78 HB3 0.08 0.01 0.24 -0.04 3.06 3.35 1o5pA41 PHE 78 HD2 0.08 0.00 0.04 -0.04 7.28 7.37 1o5pA41 PHE 78 HE2 0.06 0.00 -0.04 -0.04 7.38 7.37 1o5pA41 PHE 78 HZ 0.05 0.01 -0.05 -0.04 7.32 7.28 1o5pA41 ASP 79 H -0.05 0.93 0.28 -0.55 8.40 9.01 1o5pA41 ASP 79 HA -0.13 0.13 0.51 -0.75 4.63 4.39 1o5pA41 ASP 79 HB2 0.07 -0.02 -0.47 -0.04 2.71 2.25 1o5pA41 ASP 79 HB3 0.02 -0.10 0.02 -0.04 2.70 2.60 1o5pA41 GLY 80 H -0.14 0.17 0.21 -0.55 8.43 8.12 1o5pA41 GLY 80 HA2 -0.12 -0.00 0.39 -0.51 4.01 3.76 1o5pA41 GLY 80 HA3 -0.09 0.14 0.61 -0.51 4.01 4.16 1o5pA41 THR 81 H -0.05 0.09 -0.79 -0.55 8.28 6.98 1o5pA41 THR 81 HA -0.08 0.14 0.72 -0.75 4.39 4.41 1o5pA41 THR 81 HB -0.02 0.05 -0.02 -0.04 4.32 4.28 1o5pA41 THR 81 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.10 1o5pA41 ARG 82 H -0.09 0.19 0.16 -0.55 8.46 8.17 1o5pA41 ARG 82 HA -0.07 -0.01 0.91 -0.75 4.34 4.42 1o5pA41 ARG 82 HB2 -0.14 -0.06 0.01 -0.04 1.90 1.67 1o5pA41 ARG 82 HB3 -0.21 0.08 0.03 -0.04 1.80 1.65 1o5pA41 ARG 82 HG2 -0.08 0.04 0.10 -0.04 1.67 1.69 1o5pA41 ARG 82 HG3 -0.05 -0.10 -0.18 -0.04 1.67 1.30 1o5pA41 ARG 82 HD2 -0.12 0.03 0.01 -0.04 3.22 3.10 1o5pA41 ARG 82 HD3 -0.08 0.04 0.02 -0.04 3.22 3.16 1o5pA41 TRP 83 H 0.22 0.44 0.13 -0.55 7.97 8.21 1o5pA41 TRP 83 HA -0.02 0.12 0.54 -0.75 4.62 4.50 1o5pA41 TRP 83 HB2 -0.01 0.07 0.09 -0.04 3.23 3.34 1o5pA41 TRP 83 HB3 -0.04 0.03 0.02 -0.04 3.23 3.20 1o5pA41 TRP 83 HD1 0.02 -0.01 -0.09 -0.04 7.22 7.09 1o5pA41 TRP 83 HE1 0.03 0.01 -0.06 -0.04 10.20 10.14 1o5pA41 TRP 83 HE3 -0.03 0.02 -0.23 -0.04 7.59 7.30 1o5pA41 TRP 83 HZ2 0.03 0.03 -0.02 -0.04 7.44 7.43 1o5pA41 TRP 83 HZ3 0.00 -0.05 -0.06 -0.04 7.13 6.98 1o5pA41 TRP 83 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1o5pA41 GLY 84 H 0.11 -0.07 -0.19 -0.55 8.43 7.72 1o5pA41 GLY 84 HA2 0.00 0.00 0.20 -0.51 4.01 3.71 1o5pA41 GLY 84 HA3 -0.03 0.29 0.73 -0.51 4.01 4.49 1o5pA41 THR 85 H 0.02 0.17 0.03 -0.55 8.28 7.94 1o5pA41 THR 85 HA -0.01 0.01 0.14 -0.75 4.39 3.78 1o5pA41 THR 85 HB 0.04 -0.03 -0.11 -0.04 4.32 4.19 1o5pA41 THR 85 HG23 0.04 -0.00 -0.14 -0.04 1.22 1.07 1o5pA41 VAL 86 H -0.23 0.53 0.22 -0.55 8.24 8.20 1o5pA41 VAL 86 HA 0.15 0.05 0.39 -0.75 4.13 3.96 1o5pA41 VAL 86 HB -1.01 0.17 0.13 -0.04 2.12 1.36 1o5pA41 VAL 86 HG13 0.02 -0.01 -0.26 -0.04 0.97 0.67 1o5pA41 VAL 86 HG23 -0.05 0.03 0.00 -0.04 0.95 0.88 1o5pA41 ASP 87 H 0.15 0.24 0.17 -0.55 8.40 8.41 1o5pA41 ASP 87 HA 0.13 -0.06 0.35 -0.75 4.63 4.30 1o5pA41 ASP 87 HB2 0.12 0.08 0.19 -0.04 2.71 3.06 1o5pA41 ASP 87 HB3 0.09 -0.11 0.03 -0.04 2.70 2.66 1o5pA41 CYS 88 H 0.13 0.23 -0.49 -0.55 8.50 7.83 1o5pA41 CYS 88 HA 0.24 0.08 0.25 -0.75 4.58 4.40 1o5pA41 CYS 88 HB2 -0.33 -0.24 0.15 -0.04 2.97 2.51 1o5pA41 CYS 88 HB3 0.41 -0.04 0.04 -0.04 2.97 3.34 1o5pA41 THR 89 H 0.09 -0.11 -0.84 -0.55 8.28 6.86 1o5pA41 THR 89 HA 0.12 0.17 0.60 -0.75 4.39 4.53 1o5pA41 THR 89 HB 0.07 0.06 0.10 -0.04 4.32 4.50 1o5pA41 THR 89 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.21 1o5pA41 THR 90 H 0.11 0.40 -0.27 -0.55 8.28 7.97 1o5pA41 THR 90 HA 0.07 0.16 0.85 -0.75 4.39 4.73 1o5pA41 THR 90 HB 0.10 -0.01 0.05 -0.04 4.32 4.41 1o5pA41 THR 90 HG23 0.10 -0.03 -0.03 -0.04 1.22 1.22 1o5pA41 ALA 91 H 0.11 0.14 0.02 -0.55 8.40 8.12 1o5pA41 ALA 91 HA 0.06 0.21 0.79 -0.75 4.34 4.66 1o5pA41 ALA 91 HB3 0.04 0.01 -0.06 -0.04 1.41 1.35 1o5pA41 ALA 92 H 0.08 0.16 0.09 -0.55 8.40 8.19 1o5pA41 ALA 92 HA 0.06 0.23 0.85 -0.75 4.34 4.73 1o5pA41 ALA 92 HB3 0.06 0.00 0.07 -0.04 1.41 1.49 1o5pA41 CYS 93 H 0.05 0.25 0.10 -0.55 8.50 8.36 1o5pA41 CYS 93 HA 0.03 0.13 0.71 -0.75 4.58 4.70 1o5pA41 CYS 93 HB2 -0.10 -0.03 0.03 -0.04 2.97 2.83 1o5pA41 CYS 93 HB3 -0.24 0.03 -0.19 -0.04 2.97 2.53 1o5pA41 GLN 94 H -0.07 0.46 0.29 -0.55 8.47 8.61 1o5pA41 GLN 94 HA -0.06 0.33 0.87 -0.75 4.36 4.74 1o5pA41 GLN 94 HB2 -0.04 0.04 0.04 -0.04 2.15 2.14 1o5pA41 GLN 94 HB3 -0.03 -0.15 -0.35 -0.04 2.02 1.45 1o5pA41 GLN 94 HG2 0.02 0.02 -0.58 -0.04 2.40 1.82 1o5pA41 GLN 94 HG3 -0.00 0.01 -0.45 -0.04 2.39 1.90 1o5pA41 GLN 94 HE21 0.06 -0.04 -0.47 -0.04 6.97 6.47 1o5pA41 GLN 94 HE22 0.16 -0.02 -0.01 -0.04 7.69 7.79 1o5pA41 VAL 95 H -0.08 0.76 0.32 -0.55 8.24 8.70 1o5pA41 VAL 95 HA -0.11 0.30 0.96 -0.75 4.13 4.53 1o5pA41 VAL 95 HB -0.08 -0.04 0.18 -0.04 2.12 2.14 1o5pA41 VAL 95 HG13 -0.08 -0.00 -0.21 -0.04 0.97 0.64 1o5pA41 VAL 95 HG23 -0.09 -0.01 -0.17 -0.04 0.95 0.64 1o5pA41 GLY 96 H -0.12 0.49 0.28 -0.55 8.43 8.53 1o5pA41 GLY 96 HA2 -0.07 0.13 0.76 -0.51 4.01 4.33 1o5pA41 GLY 96 HA3 -0.06 0.07 0.30 -0.51 4.01 3.81 1o5pA41 LEU 97 H -0.05 0.25 0.08 -0.55 8.37 8.10 1o5pA41 LEU 97 HA -0.04 0.35 1.03 -0.75 4.35 4.94 1o5pA41 LEU 97 HB2 -0.12 -0.08 0.03 -0.04 1.64 1.43 1o5pA41 LEU 97 HB3 -0.03 0.09 0.12 -0.04 1.64 1.79 1o5pA41 LEU 97 HG -0.07 -0.17 -0.32 -0.04 1.64 1.04 1o5pA41 LEU 97 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 1o5pA41 LEU 97 HD23 -0.08 0.01 -0.25 -0.04 0.89 0.52 1o5pA41 SER 98 H 0.20 0.37 0.33 -0.55 8.46 8.81 1o5pA41 SER 98 HA 0.19 0.01 0.37 -0.75 4.49 4.30 1o5pA41 SER 98 HB2 0.04 -0.05 0.02 -0.04 3.95 3.92 1o5pA41 SER 98 HB3 -0.00 0.11 -0.64 -0.04 3.93 3.36 1o5pA41 ASP 99 H 0.04 0.14 -0.07 -0.55 8.40 7.96 1o5pA41 ASP 99 HA -0.23 0.38 1.08 -0.75 4.63 5.09 1o5pA41 ASP 99 HB2 -0.45 0.11 0.20 -0.04 2.71 2.53 1o5pA41 ASP 99 HB3 -0.41 -0.00 0.09 -0.04 2.70 2.34 1o5pA41 ALA 100 H -0.11 0.22 0.10 -0.55 8.40 8.06 1o5pA41 ALA 100 HA 0.00 0.24 0.84 -0.75 4.34 4.66 1o5pA41 ALA 100 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 1o5pA41 ALA 101 H -0.03 0.00 -0.19 -0.55 8.40 7.63 1o5pA41 ALA 101 HA 0.00 0.26 0.94 -0.75 4.34 4.79 1o5pA41 ALA 101 HB3 -0.02 0.01 0.05 -0.04 1.41 1.42 1o5pA41 GLY 102 H -0.01 -0.04 0.03 -0.55 8.43 7.87 1o5pA41 GLY 102 HA2 -0.01 0.06 0.30 -0.51 4.01 3.85 1o5pA41 GLY 102 HA3 0.01 0.12 0.47 -0.51 4.01 4.09 1o5pA41 ASN 103 H 0.01 0.13 0.19 -0.55 8.53 8.32 1o5pA41 ASN 103 HA 0.06 0.16 0.55 -0.75 4.76 4.78 1o5pA41 ASN 103 HB2 0.03 -0.07 -0.30 -0.04 2.88 2.51 1o5pA41 ASN 103 HB3 0.06 0.09 0.06 -0.04 2.79 2.95 1o5pA41 ASN 103 HD21 0.06 1.01 0.64 -0.04 7.03 8.71 1o5pA41 ASN 103 HD22 0.18 -0.10 0.10 -0.04 7.74 7.88 1o5pA41 GLY 104 H 0.10 0.36 0.23 -0.55 8.43 8.58 1o5pA41 GLY 104 HA2 0.19 0.06 0.49 -0.51 4.01 4.23 1o5pA41 GLY 104 HA3 0.25 -0.09 0.37 -0.51 4.01 4.04 1o5pA41 PRO 105 HA 0.00 0.04 0.31 -0.51 4.44 4.28 1o5pA41 PRO 105 HB2 -0.07 0.14 0.03 -0.04 2.28 2.35 1o5pA41 PRO 105 HB3 -0.09 0.02 0.10 -0.04 2.02 2.01 1o5pA41 PRO 105 HG2 -0.26 0.02 -0.01 -0.04 2.03 1.73 1o5pA41 PRO 105 HG3 -0.36 0.01 0.07 -0.04 2.03 1.71 1o5pA41 PRO 105 HD2 0.19 0.04 0.04 -0.04 3.68 3.91 1o5pA41 PRO 105 HD3 0.06 0.09 0.16 -0.04 3.65 3.92 1o5pA41 GLU 106 H -0.00 0.04 0.12 -0.55 8.60 8.21 1o5pA41 GLU 106 HA 0.09 0.19 0.70 -0.75 4.29 4.52 1o5pA41 GLU 106 HB2 0.05 -0.05 0.20 -0.04 2.09 2.26 1o5pA41 GLU 106 HB3 0.03 0.00 0.10 -0.04 1.99 2.08 1o5pA41 GLU 106 HG2 -0.00 -0.07 0.06 -0.04 2.34 2.29 1o5pA41 GLU 106 HG3 -0.00 0.05 -0.27 -0.04 2.34 2.08 1o5pA41 GLY 107 H 0.07 0.13 0.14 -0.55 8.43 8.22 1o5pA41 GLY 107 HA2 -0.03 0.23 0.77 -0.51 4.01 4.47 1o5pA41 GLY 107 HA3 -0.02 -0.01 -0.02 -0.51 4.01 3.45 1o5pA41 VAL 108 H -0.05 0.76 0.14 -0.55 8.24 8.53 1o5pA41 VAL 108 HA -0.03 0.11 0.86 -0.75 4.13 4.32 1o5pA41 VAL 108 HB -0.05 0.18 0.23 -0.04 2.12 2.44 1o5pA41 VAL 108 HG13 -0.07 0.03 -0.20 -0.04 0.97 0.70 1o5pA41 VAL 108 HG23 -0.04 -0.00 0.05 -0.04 0.95 0.92 1o5pA41 ALA 109 H -0.03 0.15 0.16 -0.55 8.40 8.13 1o5pA41 ALA 109 HA -0.04 0.08 0.45 -0.75 4.34 4.07 1o5pA41 ALA 109 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 1o5pA41 ILE 110 H -0.11 0.44 0.36 -0.55 8.25 8.38 1o5pA41 ILE 110 HA -0.20 0.01 0.76 -0.75 4.18 4.01 1o5pA41 ILE 110 HB -0.49 0.05 0.20 -0.04 1.89 1.61 1o5pA41 ILE 110 HG12 -0.14 0.08 0.13 -0.04 1.49 1.52 1o5pA41 ILE 110 HG13 -0.19 -0.09 0.18 -0.04 1.21 1.07 1o5pA41 ILE 110 HG23 -0.14 -0.05 0.02 -0.04 0.93 0.71 1o5pA41 ILE 110 HD13 -0.10 -0.05 -0.14 -0.04 0.88 0.54 1o5pA41 SER 111 H -0.44 0.64 0.37 -0.55 8.46 8.48 1o5pA41 SER 111 HA -0.29 0.24 0.82 -0.75 4.49 4.50 1o5pA41 SER 111 HB2 -0.15 0.06 -0.23 -0.04 3.95 3.59 1o5pA41 SER 111 HB3 -0.16 -0.16 -0.07 -0.04 3.93 3.50 1o5pA41 PHE 112 H -0.03 0.32 0.05 -0.55 8.34 8.13 1o5pA41 PHE 112 HA -0.02 -0.03 0.99 -0.75 4.62 4.80 1o5pA41 PHE 112 HB2 -0.01 0.10 0.12 -0.04 3.15 3.32 1o5pA41 PHE 112 HB3 -0.01 -0.07 0.06 -0.04 3.06 2.99 1o5pA41 PHE 112 HD2 -0.04 -0.05 -0.08 -0.04 7.28 7.06 1o5pA41 PHE 112 HE2 -0.13 0.10 -0.21 -0.04 7.38 7.10 1o5pA41 PHE 112 HZ -0.21 0.09 -0.36 -0.04 7.32 6.80 1o5pA41 ASN 113 H 0.05 0.05 0.01 -0.55 8.53 8.09 1o5pA41 ASN 113 HA 0.04 0.15 0.21 -0.75 4.76 4.40 1o5pA41 ASN 113 HB2 0.02 0.08 0.07 -0.04 2.88 3.01 1o5pA41 ASN 113 HB3 0.01 -0.01 0.07 -0.04 2.79 2.82 1o5pA41 ASN 113 HD21 0.01 -0.03 0.07 -0.04 7.03 7.05 1o5pA41 ASN 113 HD22 0.03 0.07 0.00 -0.04 7.74 7.80