============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 8 0.840 23.558 22.424 48.882 -99.200 -91.000 TYR 12 0.840 21.101 31.343 63.976 -99.200 -91.000 PHE 23 1.000 24.981 36.506 56.583 -99.200 -91.000 PHE 28 1.000 28.372 31.416 54.708 -99.200 -91.000 PHE 39 1.000 35.789 30.083 49.864 -99.200 -91.000 PHE 44 1.000 25.727 32.981 49.658 -99.200 -91.000 TYR 56 0.840 16.085 39.908 52.299 -99.200 -91.000 TYR 61 0.840 30.718 42.600 49.337 -99.200 -91.000 HIS 70 0.900 23.528 38.975 41.140 -99.200 -91.000 TRP 95 1.040 36.471 28.981 41.200 -99.200 -91.000 TRP6 95 1.020 36.488 26.875 42.286 -99.200 -91.000 PHE 96 1.000 35.296 34.579 47.779 -99.200 -91.000 PHE 97 1.000 43.693 34.372 47.956 -99.200 -91.000 PHE 131 1.000 29.695 28.861 50.278 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1stmB1 ALA 17 HA -0.00 -0.06 0.15 -0.75 4.34 3.68 1stmB1 ALA 17 HB3 0.01 0.00 -0.00 -0.04 1.41 1.37 1stmB1 ALA 18 H 0.00 0.24 0.12 -0.55 8.40 8.21 1stmB1 ALA 18 HA 0.01 0.11 0.65 -0.75 4.34 4.36 1stmB1 ALA 18 HB3 -0.00 0.00 0.04 -0.04 1.41 1.41 1stmB1 ALA 19 H 0.03 0.16 0.06 -0.55 8.40 8.11 1stmB1 ALA 19 HA 0.03 0.13 0.79 -0.75 4.34 4.54 1stmB1 ALA 19 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1stmB1 THR 20 H 0.06 0.12 0.14 -0.55 8.28 8.05 1stmB1 THR 20 HA 0.11 0.32 0.93 -0.75 4.39 5.00 1stmB1 THR 20 HB 0.19 0.05 0.07 -0.04 4.32 4.59 1stmB1 THR 20 HG23 0.16 -0.00 -0.04 -0.04 1.22 1.30 1stmB1 SER 21 H 0.10 0.42 0.23 -0.55 8.46 8.67 1stmB1 SER 21 HA 0.04 0.14 0.77 -0.75 4.49 4.69 1stmB1 SER 21 HB2 0.05 -0.03 0.01 -0.04 3.95 3.94 1stmB1 SER 21 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 1stmB1 LEU 22 H 0.01 0.24 0.12 -0.55 8.37 8.20 1stmB1 LEU 22 HA -0.07 0.32 0.95 -0.75 4.35 4.78 1stmB1 LEU 22 HB2 -0.01 -0.00 -0.13 -0.04 1.64 1.46 1stmB1 LEU 22 HB3 -0.01 -0.03 0.11 -0.04 1.64 1.67 1stmB1 LEU 22 HG -0.28 -0.00 -0.11 -0.04 1.64 1.20 1stmB1 LEU 22 HD13 -0.10 0.03 -0.11 -0.04 0.93 0.70 1stmB1 LEU 22 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 1stmB1 VAL 23 H -0.11 0.70 0.30 -0.55 8.24 8.58 1stmB1 VAL 23 HA 0.01 0.17 1.01 -0.75 4.13 4.57 1stmB1 VAL 23 HB -0.01 0.00 0.00 -0.04 2.12 2.08 1stmB1 VAL 23 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.76 1stmB1 VAL 23 HG23 0.00 -0.00 -0.22 -0.04 0.95 0.69 1stmB1 TYR 24 H 0.19 0.20 0.19 -0.55 8.29 8.32 1stmB1 TYR 24 HA -0.08 0.39 1.07 -0.75 4.56 5.19 1stmB1 TYR 24 HB2 -0.01 -0.04 0.14 -0.04 3.06 3.12 1stmB1 TYR 24 HB3 -0.03 0.02 -0.02 -0.04 2.98 2.91 1stmB1 TYR 24 HD2 -0.06 0.02 -0.10 -0.04 7.15 6.97 1stmB1 TYR 24 HE2 -0.06 0.01 -0.10 -0.04 6.85 6.65 1stmB1 ASP 25 H 0.10 0.63 0.34 -0.55 8.40 8.91 1stmB1 ASP 25 HA 0.16 0.15 0.97 -0.75 4.63 5.16 1stmB1 ASP 25 HB2 0.24 0.03 0.01 -0.04 2.71 2.95 1stmB1 ASP 25 HB3 0.48 0.05 -0.03 -0.04 2.70 3.15 1stmB1 THR 26 H 0.17 0.18 0.24 -0.55 8.28 8.32 1stmB1 THR 26 HA 0.28 0.36 1.29 -0.75 4.39 5.55 1stmB1 THR 26 HB 0.13 0.08 0.12 -0.04 4.32 4.62 1stmB1 THR 26 HG23 0.10 -0.02 -0.16 -0.04 1.22 1.10 1stmB1 CYS 27 H 0.15 0.68 0.47 -0.55 8.50 9.25 1stmB1 CYS 27 HA -0.09 0.12 0.74 -0.75 4.58 4.60 1stmB1 CYS 27 HB2 -0.24 0.14 -0.07 -0.04 2.97 2.76 1stmB1 CYS 27 HB3 0.06 -0.09 0.04 -0.04 2.97 2.93 1stmB1 TYR 28 H -0.43 0.26 0.28 -0.55 8.29 7.84 1stmB1 TYR 28 HA 0.08 0.26 1.09 -0.75 4.56 5.23 1stmB1 TYR 28 HB2 0.02 0.05 0.15 -0.04 3.06 3.24 1stmB1 TYR 28 HB3 0.03 -0.04 -0.00 -0.04 2.98 2.93 1stmB1 TYR 28 HD2 0.01 0.01 -0.26 -0.04 7.15 6.87 1stmB1 TYR 28 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.78 1stmB1 VAL 29 H 0.22 0.56 0.41 -0.55 8.24 8.87 1stmB1 VAL 29 HA 0.13 0.13 0.61 -0.75 4.13 4.24 1stmB1 VAL 29 HB -0.01 0.06 0.03 -0.04 2.12 2.16 1stmB1 VAL 29 HG13 -0.17 -0.01 -0.20 -0.04 0.97 0.55 1stmB1 VAL 29 HG23 0.18 -0.02 -0.27 -0.04 0.95 0.80 1stmB1 THR 30 H 0.04 0.22 0.18 -0.55 8.28 8.17 1stmB1 THR 30 HA 0.03 0.23 0.82 -0.75 4.39 4.72 1stmB1 THR 30 HB 0.02 -0.06 0.16 -0.04 4.32 4.40 1stmB1 THR 30 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 1stmB1 LEU 31 H 0.02 0.13 -0.03 -0.55 8.37 7.95 1stmB1 LEU 31 HA 0.01 0.10 0.61 -0.75 4.35 4.32 1stmB1 LEU 31 HB2 0.04 0.01 -0.05 -0.04 1.64 1.60 1stmB1 LEU 31 HB3 0.04 0.04 -0.06 -0.04 1.64 1.63 1stmB1 LEU 31 HG 0.01 -0.04 -0.17 -0.04 1.64 1.40 1stmB1 LEU 31 HD13 0.05 0.02 -0.15 -0.04 0.93 0.81 1stmB1 LEU 31 HD23 0.04 0.01 -0.21 -0.04 0.89 0.69 1stmB1 THR 32 H 0.01 0.22 0.14 -0.55 8.28 8.10 1stmB1 THR 32 HA 0.01 0.17 0.83 -0.75 4.39 4.64 1stmB1 THR 32 HB -0.00 -0.02 0.02 -0.04 4.32 4.28 1stmB1 THR 32 HG23 0.00 -0.03 -0.08 -0.04 1.22 1.08 1stmB1 GLU 33 H 0.01 0.09 0.11 -0.55 8.60 8.28 1stmB1 GLU 33 HA 0.02 0.05 0.06 -0.75 4.29 3.67 1stmB1 GLU 33 HB2 0.01 0.06 -0.08 -0.04 2.09 2.05 1stmB1 GLU 33 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 1stmB1 GLU 33 HG2 0.01 -0.06 0.00 -0.04 2.34 2.25 1stmB1 GLU 33 HG3 0.01 0.30 0.05 -0.04 2.34 2.66 1stmB1 ARG 34 H 0.01 0.06 -0.15 -0.55 8.46 7.83 1stmB1 ARG 34 HA 0.02 0.36 1.11 -0.75 4.34 5.07 1stmB1 ARG 34 HB2 0.01 -0.06 0.12 -0.04 1.90 1.93 1stmB1 ARG 34 HB3 0.01 -0.01 0.25 -0.04 1.80 2.01 1stmB1 ARG 34 HG2 0.01 0.00 0.05 -0.04 1.67 1.69 1stmB1 ARG 34 HG3 0.01 0.07 -0.27 -0.04 1.67 1.44 1stmB1 ARG 34 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1stmB1 ARG 34 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 1stmB1 ALA 35 H 0.02 0.49 -0.06 -0.55 8.40 8.30 1stmB1 ALA 35 HA 0.01 0.16 0.88 -0.75 4.34 4.63 1stmB1 ALA 35 HB3 -0.00 0.01 -0.08 -0.04 1.41 1.30 1stmB1 THR 36 H 0.01 0.21 0.17 -0.55 8.28 8.12 1stmB1 THR 36 HA 0.03 0.32 1.13 -0.75 4.39 5.11 1stmB1 THR 36 HB 0.06 -0.01 -0.13 -0.04 4.32 4.20 1stmB1 THR 36 HG23 0.04 0.01 -0.11 -0.04 1.22 1.11 1stmB1 THR 37 H 0.01 0.64 0.28 -0.55 8.28 8.66 1stmB1 THR 37 HA -0.12 0.16 1.00 -0.75 4.39 4.68 1stmB1 THR 37 HB -0.19 0.04 0.12 -0.04 4.32 4.24 1stmB1 THR 37 HG23 -0.03 0.04 -0.03 -0.04 1.22 1.16 1stmB1 SER 38 H -0.18 0.18 0.10 -0.55 8.46 8.02 1stmB1 SER 38 HA -0.04 0.17 0.97 -0.75 4.49 4.83 1stmB1 SER 38 HB2 -0.13 -0.01 0.05 -0.04 3.95 3.82 1stmB1 SER 38 HB3 -0.11 0.02 -0.08 -0.04 3.93 3.72 1stmB1 PHE 39 H 0.16 0.88 0.33 -0.55 8.34 9.16 1stmB1 PHE 39 HA -0.17 0.11 0.79 -0.75 4.62 4.59 1stmB1 PHE 39 HB2 0.03 -0.02 0.22 -0.04 3.15 3.34 1stmB1 PHE 39 HB3 -0.04 0.03 0.02 -0.04 3.06 3.04 1stmB1 PHE 39 HD2 -0.21 0.07 -0.16 -0.04 7.28 6.93 1stmB1 PHE 39 HE2 -0.10 -0.02 -0.23 -0.04 7.38 7.00 1stmB1 PHE 39 HZ -0.07 -0.02 -0.23 -0.04 7.32 6.95 1stmB1 GLN 40 H -0.10 0.15 0.02 -0.55 8.47 7.99 1stmB1 GLN 40 HA 0.04 0.27 0.81 -0.75 4.36 4.73 1stmB1 GLN 40 HB2 -0.06 -0.09 -0.01 -0.04 2.15 1.94 1stmB1 GLN 40 HB3 -0.02 0.07 -0.10 -0.04 2.02 1.93 1stmB1 GLN 40 HG2 -0.05 0.10 -0.43 -0.04 2.40 1.97 1stmB1 GLN 40 HG3 -0.09 -0.12 -0.44 -0.04 2.39 1.70 1stmB1 GLN 40 HE21 -0.06 -0.04 -0.01 -0.04 6.97 6.81 1stmB1 GLN 40 HE22 -0.06 0.03 -0.06 -0.04 7.69 7.56 1stmB1 ARG 41 H 0.02 0.43 0.11 -0.55 8.46 8.46 1stmB1 ARG 41 HA -0.04 0.01 0.34 -0.75 4.34 3.90 1stmB1 ARG 41 HB2 0.03 0.00 0.04 -0.04 1.90 1.93 1stmB1 ARG 41 HB3 0.00 0.02 0.14 -0.04 1.80 1.93 1stmB1 ARG 41 HG2 -0.11 -0.03 -0.42 -0.04 1.67 1.07 1stmB1 ARG 41 HG3 -0.30 -0.07 -0.09 -0.04 1.67 1.17 1stmB1 ARG 41 HD2 0.15 -0.03 -0.16 -0.04 3.22 3.13 1stmB1 ARG 41 HD3 0.04 -0.07 -0.27 -0.04 3.22 2.87 1stmB1 GLN 42 H -0.04 0.49 -0.08 -0.55 8.47 8.30 1stmB1 GLN 42 HA -0.06 0.11 0.30 -0.75 4.36 3.95 1stmB1 GLN 42 HB2 -0.06 0.00 0.06 -0.04 2.15 2.11 1stmB1 GLN 42 HB3 -0.04 -0.05 0.07 -0.04 2.02 1.96 1stmB1 GLN 42 HG2 -0.06 0.03 -0.05 -0.04 2.40 2.28 1stmB1 GLN 42 HG3 -0.09 0.01 -0.25 -0.04 2.39 2.01 1stmB1 GLN 42 HE21 -0.04 -0.03 -0.09 -0.04 6.97 6.76 1stmB1 GLN 42 HE22 -0.06 0.01 -0.09 -0.04 7.69 7.50 1stmB1 SER 43 H -0.13 0.37 -0.57 -0.55 8.46 7.58 1stmB1 SER 43 HA -0.24 0.07 0.48 -0.75 4.49 4.05 1stmB1 SER 43 HB2 -0.64 0.14 0.00 -0.04 3.95 3.41 1stmB1 SER 43 HB3 -0.40 -0.01 0.10 -0.04 3.93 3.57 1stmB1 PHE 44 H -0.07 0.44 -0.30 -0.55 8.34 7.85 1stmB1 PHE 44 HA -0.01 0.20 0.73 -0.75 4.62 4.79 1stmB1 PHE 44 HB2 -0.27 0.09 0.13 -0.04 3.15 3.06 1stmB1 PHE 44 HB3 -0.11 -0.12 -0.02 -0.04 3.06 2.77 1stmB1 PHE 44 HD2 0.03 0.06 -0.20 -0.04 7.28 7.12 1stmB1 PHE 44 HE2 0.22 0.02 -0.20 -0.04 7.38 7.37 1stmB1 PHE 44 HZ 0.17 -0.04 -0.14 -0.04 7.32 7.28 1stmB1 PRO 45 HA -0.03 0.10 0.31 -0.51 4.44 4.31 1stmB1 PRO 45 HB2 0.02 -0.04 0.12 -0.04 2.28 2.34 1stmB1 PRO 45 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 1stmB1 PRO 45 HG2 0.03 0.04 0.18 -0.04 2.03 2.24 1stmB1 PRO 45 HG3 -0.02 0.09 0.13 -0.04 2.03 2.19 1stmB1 PRO 45 HD2 0.12 -0.05 0.22 -0.04 3.68 3.92 1stmB1 PRO 45 HD3 0.02 0.42 0.34 -0.04 3.65 4.39 1stmB1 THR 46 H 0.01 0.09 -0.12 -0.55 8.28 7.71 1stmB1 THR 46 HA -0.03 0.10 0.45 -0.75 4.39 4.16 1stmB1 THR 46 HB -0.07 -0.02 -0.02 -0.04 4.32 4.17 1stmB1 THR 46 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.08 1stmB1 LEU 47 H -0.18 0.06 -0.16 -0.55 8.37 7.54 1stmB1 LEU 47 HA -0.35 0.05 0.31 -0.75 4.35 3.61 1stmB1 LEU 47 HB2 -0.34 0.23 0.12 -0.04 1.64 1.61 1stmB1 LEU 47 HB3 -0.77 0.01 0.02 -0.04 1.64 0.85 1stmB1 LEU 47 HG -0.74 -0.11 -0.02 -0.04 1.64 0.72 1stmB1 LEU 47 HD13 -1.79 0.00 -0.06 -0.04 0.93 -0.96 1stmB1 LEU 47 HD23 -1.00 -0.00 -0.12 -0.04 0.89 -0.27 1stmB1 LYS 48 H -0.10 0.52 -0.28 -0.55 8.42 8.01 1stmB1 LYS 48 HA -0.07 -0.03 0.22 -0.75 4.32 3.68 1stmB1 LYS 48 HB2 -0.06 0.06 -0.04 -0.04 1.87 1.78 1stmB1 LYS 48 HB3 -0.05 0.10 0.04 -0.04 1.79 1.84 1stmB1 LYS 48 HG2 -0.03 -0.01 -0.24 -0.04 1.46 1.13 1stmB1 LYS 48 HG3 -0.04 -0.13 0.02 -0.04 1.46 1.27 1stmB1 LYS 48 HD2 -0.06 0.23 0.01 -0.04 1.69 1.83 1stmB1 LYS 48 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.55 1stmB1 LYS 48 HE2 -0.03 -0.03 -0.04 -0.04 2.99 2.86 1stmB1 LYS 48 HE3 -0.04 -0.07 -0.01 -0.04 2.99 2.84 1stmB1 GLY 49 H -0.05 0.37 -0.15 -0.55 8.43 8.05 1stmB1 GLY 49 HA2 -0.02 0.14 0.81 -0.51 4.01 4.43 1stmB1 GLY 49 HA3 -0.02 -0.03 0.33 -0.51 4.01 3.78 1stmB1 MET 50 H -0.05 0.38 -0.20 -0.55 8.47 8.06 1stmB1 MET 50 HA -0.01 0.03 0.40 -0.75 4.52 4.18 1stmB1 MET 50 HB2 -0.01 -0.10 0.03 -0.04 2.15 2.04 1stmB1 MET 50 HB3 -0.05 0.03 0.04 -0.04 2.03 2.01 1stmB1 MET 50 HG2 -0.10 0.22 0.09 -0.04 2.63 2.80 1stmB1 MET 50 HG3 -0.01 0.14 -0.21 -0.04 2.56 2.45 1stmB1 MET 50 HE3 -0.17 -0.02 -0.33 -0.04 2.10 1.53 1stmB1 GLY 51 H 0.01 0.14 -0.30 -0.55 8.43 7.73 1stmB1 GLY 51 HA2 0.03 -0.00 0.26 -0.51 4.01 3.79 1stmB1 GLY 51 HA3 0.03 0.07 0.55 -0.51 4.01 4.15 1stmB1 ASP 52 H 0.05 0.12 0.09 -0.55 8.40 8.12 1stmB1 ASP 52 HA 0.11 0.29 0.36 -0.75 4.63 4.63 1stmB1 ASP 52 HB2 0.06 -0.01 0.10 -0.04 2.71 2.81 1stmB1 ASP 52 HB3 0.05 0.11 0.30 -0.04 2.70 3.12 1stmB1 ARG 53 H 0.14 0.67 0.21 -0.55 8.46 8.93 1stmB1 ARG 53 HA 0.13 0.01 0.52 -0.75 4.34 4.25 1stmB1 ARG 53 HB2 0.12 0.20 -0.14 -0.04 1.90 2.04 1stmB1 ARG 53 HB3 0.09 -0.07 -0.21 -0.04 1.80 1.56 1stmB1 ARG 53 HG2 0.08 0.05 -0.18 -0.04 1.67 1.58 1stmB1 ARG 53 HG3 0.12 0.01 -0.14 -0.04 1.67 1.62 1stmB1 ARG 53 HD2 0.05 -0.02 -0.11 -0.04 3.22 3.11 1stmB1 ARG 53 HD3 0.04 -0.05 -0.09 -0.04 3.22 3.07 1stmB1 ALA 54 H 0.20 0.10 0.09 -0.55 8.40 8.25 1stmB1 ALA 54 HA 0.25 0.21 0.42 -0.75 4.34 4.47 1stmB1 ALA 54 HB3 0.32 -0.04 0.09 -0.04 1.41 1.73 1stmB1 PHE 55 H -0.08 0.53 0.35 -0.55 8.34 8.58 1stmB1 PHE 55 HA -0.08 0.31 0.95 -0.75 4.62 5.05 1stmB1 PHE 55 HB2 -0.16 -0.03 0.04 -0.04 3.15 2.95 1stmB1 PHE 55 HB3 -0.06 0.08 -0.19 -0.04 3.06 2.85 1stmB1 PHE 55 HD2 -0.13 0.11 -0.18 -0.04 7.28 7.04 1stmB1 PHE 55 HE2 -0.49 0.04 -0.08 -0.04 7.38 6.81 1stmB1 PHE 55 HZ -0.39 -0.04 -0.07 -0.04 7.32 6.78 1stmB1 GLN 56 H -0.42 0.56 0.38 -0.55 8.47 8.44 1stmB1 GLN 56 HA -0.36 0.16 0.93 -0.75 4.36 4.33 1stmB1 GLN 56 HB2 -3.06 -0.04 -0.09 -0.04 2.15 -1.08 1stmB1 GLN 56 HB3 -1.27 -0.07 0.05 -0.04 2.02 0.69 1stmB1 GLN 56 HG2 -0.35 0.20 -0.26 -0.04 2.40 1.95 1stmB1 GLN 56 HG3 -0.50 0.16 -0.03 -0.04 2.39 1.98 1stmB1 GLN 56 HE21 0.18 -0.13 -0.02 -0.04 6.97 6.96 1stmB1 GLN 56 HE22 -0.01 0.48 0.09 -0.04 7.69 8.21 1stmB1 VAL 57 H -0.01 0.23 0.13 -0.55 8.24 8.04 1stmB1 VAL 57 HA -0.24 0.08 0.71 -0.75 4.13 3.94 1stmB1 VAL 57 HB 0.07 0.05 0.13 -0.04 2.12 2.33 1stmB1 VAL 57 HG13 -0.22 0.00 -0.22 -0.04 0.97 0.49 1stmB1 VAL 57 HG23 0.28 0.00 -0.00 -0.04 0.95 1.19 1stmB1 VAL 58 H -0.46 0.67 0.48 -0.55 8.24 8.38 1stmB1 VAL 58 HA -0.16 0.13 0.81 -0.75 4.13 4.16 1stmB1 VAL 58 HB -0.33 0.02 0.08 -0.04 2.12 1.84 1stmB1 VAL 58 HG13 -0.13 -0.01 -0.09 -0.04 0.97 0.69 1stmB1 VAL 58 HG23 -0.20 -0.01 -0.12 -0.04 0.95 0.59 1stmB1 ALA 59 H -0.50 0.31 0.40 -0.55 8.40 8.06 1stmB1 ALA 59 HA -0.11 0.24 0.72 -0.75 4.34 4.44 1stmB1 ALA 59 HB3 -0.11 0.01 -0.08 -0.04 1.41 1.20 1stmB1 PHE 60 H 0.04 0.59 0.36 -0.55 8.34 8.77 1stmB1 PHE 60 HA -0.17 0.26 0.99 -0.75 4.62 4.94 1stmB1 PHE 60 HB2 -0.08 0.02 0.09 -0.04 3.15 3.14 1stmB1 PHE 60 HB3 -0.09 -0.01 -0.09 -0.04 3.06 2.83 1stmB1 PHE 60 HD2 -0.11 0.03 -0.20 -0.04 7.28 6.96 1stmB1 PHE 60 HE2 -0.08 0.02 -0.13 -0.04 7.38 7.14 1stmB1 PHE 60 HZ -0.06 0.00 -0.12 -0.04 7.32 7.10 1stmB1 THR 61 H 0.10 0.65 0.34 -0.55 8.28 8.82 1stmB1 THR 61 HA 0.05 0.22 0.99 -0.75 4.39 4.89 1stmB1 THR 61 HB 0.04 -0.01 0.20 -0.04 4.32 4.51 1stmB1 THR 61 HG23 0.02 -0.00 -0.12 -0.04 1.22 1.08 1stmB1 ILE 62 H 0.04 0.79 0.35 -0.55 8.25 8.88 1stmB1 ILE 62 HA -0.04 0.29 1.13 -0.75 4.18 4.80 1stmB1 ILE 62 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 1stmB1 ILE 62 HG12 -0.17 -0.02 -0.11 -0.04 1.49 1.15 1stmB1 ILE 62 HG13 -0.06 0.02 -0.35 -0.04 1.21 0.78 1stmB1 ILE 62 HG23 -0.32 -0.01 -0.17 -0.04 0.93 0.40 1stmB1 ILE 62 HD13 0.01 0.01 -0.19 -0.04 0.88 0.66 1stmB1 GLN 63 H -0.04 0.69 0.37 -0.55 8.47 8.94 1stmB1 GLN 63 HA 0.02 0.39 1.08 -0.75 4.36 5.10 1stmB1 GLN 63 HB2 0.01 -0.02 -0.06 -0.04 2.15 2.04 1stmB1 GLN 63 HB3 0.00 -0.09 0.12 -0.04 2.02 2.01 1stmB1 GLN 63 HG2 0.01 -0.00 -0.13 -0.04 2.40 2.23 1stmB1 GLN 63 HG3 0.02 0.00 -0.19 -0.04 2.39 2.18 1stmB1 GLN 63 HE21 0.01 -0.01 -0.09 -0.04 6.97 6.84 1stmB1 GLN 63 HE22 0.01 -0.01 -0.13 -0.04 7.69 7.52 1stmB1 GLY 64 H 0.04 0.49 0.39 -0.55 8.43 8.81 1stmB1 GLY 64 HA2 -0.01 0.33 1.16 -0.51 4.01 4.98 1stmB1 GLY 64 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 1stmB1 VAL 65 H 0.01 0.56 0.41 -0.55 8.24 8.67 1stmB1 VAL 65 HA 0.03 0.26 0.69 -0.75 4.13 4.36 1stmB1 VAL 65 HB 0.01 -0.01 -0.35 -0.04 2.12 1.73 1stmB1 VAL 65 HG13 0.01 0.01 -0.32 -0.04 0.97 0.63 1stmB1 VAL 65 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.78 1stmB1 SER 66 H 0.02 0.73 0.16 -0.55 8.46 8.82 1stmB1 SER 66 HA 0.02 0.19 0.96 -0.75 4.49 4.90 1stmB1 SER 66 HB2 0.04 -0.10 -0.33 -0.04 3.95 3.52 1stmB1 SER 66 HB3 0.03 0.04 -0.28 -0.04 3.93 3.68 1stmB1 ALA 67 H 0.01 0.63 0.20 -0.55 8.40 8.69 1stmB1 ALA 67 HA 0.01 0.09 0.58 -0.75 4.34 4.26 1stmB1 ALA 67 HB3 0.00 -0.03 0.11 -0.04 1.41 1.45 1stmB1 ALA 68 H 0.01 0.26 -0.14 -0.55 8.40 7.98 1stmB1 ALA 68 HA 0.01 0.11 0.53 -0.75 4.34 4.23 1stmB1 ALA 68 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1stmB1 PRO 69 HA 0.01 0.16 0.50 -0.51 4.44 4.61 1stmB1 PRO 69 HB2 0.01 -0.04 0.12 -0.04 2.28 2.33 1stmB1 PRO 69 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 1stmB1 PRO 69 HG2 0.00 0.01 0.10 -0.04 2.03 2.11 1stmB1 PRO 69 HG3 0.01 0.05 0.12 -0.04 2.03 2.16 1stmB1 PRO 69 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1stmB1 PRO 69 HD3 0.01 0.12 0.22 -0.04 3.65 3.95 1stmB1 LEU 70 H 0.02 0.33 0.38 -0.55 8.37 8.56 1stmB1 LEU 70 HA 0.03 0.09 0.69 -0.75 4.35 4.40 1stmB1 LEU 70 HB2 0.03 0.11 -0.15 -0.04 1.64 1.60 1stmB1 LEU 70 HB3 0.05 -0.06 -0.02 -0.04 1.64 1.57 1stmB1 LEU 70 HG 0.08 0.10 -0.04 -0.04 1.64 1.73 1stmB1 LEU 70 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1stmB1 LEU 70 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.77 1stmB1 MET 71 H 0.04 0.58 0.36 -0.55 8.47 8.91 1stmB1 MET 71 HA -0.01 0.37 1.11 -0.75 4.52 5.23 1stmB1 MET 71 HB2 0.00 -0.02 -0.04 -0.04 2.15 2.06 1stmB1 MET 71 HB3 -0.05 -0.02 0.03 -0.04 2.03 1.95 1stmB1 MET 71 HG2 -0.04 0.03 -0.19 -0.04 2.63 2.40 1stmB1 MET 71 HG3 -0.01 -0.10 -0.34 -0.04 2.56 2.07 1stmB1 MET 71 HE3 -0.00 -0.02 -0.38 -0.04 2.10 1.66 1stmB1 TYR 72 H -0.22 0.49 0.38 -0.55 8.29 8.38 1stmB1 TYR 72 HA 0.01 0.36 0.73 -0.75 4.56 4.91 1stmB1 TYR 72 HB2 0.02 0.02 0.04 -0.04 3.06 3.11 1stmB1 TYR 72 HB3 0.02 0.01 -0.17 -0.04 2.98 2.80 1stmB1 TYR 72 HD2 0.00 -0.04 -0.37 -0.04 7.15 6.71 1stmB1 TYR 72 HE2 -0.01 -0.00 -0.16 -0.04 6.85 6.64 1stmB1 ASN 73 H 0.20 0.45 0.18 -0.55 8.53 8.81 1stmB1 ASN 73 HA -0.02 0.24 0.55 -0.75 4.76 4.78 1stmB1 ASN 73 HB2 0.00 0.03 -0.19 -0.04 2.88 2.68 1stmB1 ASN 73 HB3 0.05 -0.03 0.06 -0.04 2.79 2.82 1stmB1 ASN 73 HD21 -0.01 0.00 -0.10 -0.04 7.03 6.89 1stmB1 ASN 73 HD22 0.01 0.04 -0.10 -0.04 7.74 7.64 1stmB1 ALA 74 H 0.13 0.19 0.10 -0.55 8.40 8.28 1stmB1 ALA 74 HA 0.08 0.27 1.01 -0.75 4.34 4.94 1stmB1 ALA 74 HB3 0.03 0.01 0.01 -0.04 1.41 1.42 1stmB1 ARG 75 H 0.06 0.83 0.39 -0.55 8.46 9.19 1stmB1 ARG 75 HA -0.01 0.23 1.14 -0.75 4.34 4.94 1stmB1 ARG 75 HB2 0.12 -0.01 0.12 -0.04 1.90 2.08 1stmB1 ARG 75 HB3 -0.03 0.02 0.01 -0.04 1.80 1.75 1stmB1 ARG 75 HG2 -0.00 0.03 -0.13 -0.04 1.67 1.52 1stmB1 ARG 75 HG3 0.03 -0.16 -0.59 -0.04 1.67 0.91 1stmB1 ARG 75 HD2 0.03 -0.02 -0.13 -0.04 3.22 3.06 1stmB1 ARG 75 HD3 0.07 0.04 -0.13 -0.04 3.22 3.16 1stmB1 LEU 76 H 0.02 0.51 0.24 -0.55 8.37 8.60 1stmB1 LEU 76 HA 0.18 0.21 0.80 -0.75 4.35 4.78 1stmB1 LEU 76 HB2 0.10 -0.07 -0.02 -0.04 1.64 1.61 1stmB1 LEU 76 HB3 0.17 -0.08 -0.01 -0.04 1.64 1.68 1stmB1 LEU 76 HG 0.26 -0.06 -0.11 -0.04 1.64 1.69 1stmB1 LEU 76 HD13 0.20 0.01 -0.10 -0.04 0.93 1.00 1stmB1 LEU 76 HD23 0.31 0.05 0.05 -0.04 0.89 1.27 1stmB1 TYR 77 H 0.42 0.67 0.33 -0.55 8.29 9.16 1stmB1 TYR 77 HA 0.09 -0.01 1.02 -0.75 4.56 4.91 1stmB1 TYR 77 HB2 0.20 0.11 -0.08 -0.04 3.06 3.24 1stmB1 TYR 77 HB3 0.13 0.18 -0.08 -0.04 2.98 3.17 1stmB1 TYR 77 HD2 0.08 0.12 -0.32 -0.04 7.15 6.99 1stmB1 TYR 77 HE2 0.05 0.00 -0.40 -0.04 6.85 6.46 1stmB1 ASN 78 H 0.09 0.08 0.19 -0.55 8.53 8.34 1stmB1 ASN 78 HA -0.04 0.19 0.65 -0.75 4.76 4.81 1stmB1 ASN 78 HB2 -0.00 -0.05 0.12 -0.04 2.88 2.90 1stmB1 ASN 78 HB3 -0.07 0.09 0.00 -0.04 2.79 2.77 1stmB1 ASN 78 HD21 -0.01 0.18 -0.05 -0.04 7.03 7.12 1stmB1 ASN 78 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.74 1stmB1 PRO 79 HA -0.23 0.05 0.45 -0.51 4.44 4.20 1stmB1 PRO 79 HB2 -0.42 -0.02 0.04 -0.04 2.28 1.84 1stmB1 PRO 79 HB3 -1.19 -0.00 0.09 -0.04 2.02 0.89 1stmB1 PRO 79 HG2 -0.32 -0.04 0.06 -0.04 2.03 1.69 1stmB1 PRO 79 HG3 -0.64 0.28 -0.23 -0.04 2.03 1.40 1stmB1 PRO 79 HD2 -0.35 -0.03 0.15 -0.04 3.68 3.41 1stmB1 PRO 79 HD3 -1.26 0.27 0.04 -0.04 3.65 2.66 1stmB1 GLY 80 H 0.02 0.14 0.17 -0.55 8.43 8.22 1stmB1 GLY 80 HA2 0.04 -0.03 0.35 -0.51 4.01 3.85 1stmB1 GLY 80 HA3 0.01 0.07 0.37 -0.51 4.01 3.94 1stmB1 ASP 81 H 0.08 0.35 -0.41 -0.55 8.40 7.87 1stmB1 ASP 81 HA 0.07 0.04 0.48 -0.75 4.63 4.47 1stmB1 ASP 81 HB2 0.15 0.07 0.10 -0.04 2.71 2.99 1stmB1 ASP 81 HB3 0.07 0.03 0.09 -0.04 2.70 2.84 1stmB1 THR 82 H 0.08 0.11 0.18 -0.55 8.28 8.10 1stmB1 THR 82 HA 0.15 0.18 0.69 -0.75 4.39 4.66 1stmB1 THR 82 HB 0.07 -0.01 0.13 -0.04 4.32 4.47 1stmB1 THR 82 HG23 0.06 0.02 -0.01 -0.04 1.22 1.24 1stmB1 ASP 83 H 0.07 0.21 -0.05 -0.55 8.40 8.08 1stmB1 ASP 83 HA 0.05 0.11 0.51 -0.75 4.63 4.54 1stmB1 ASP 83 HB2 0.02 0.03 -0.17 -0.04 2.71 2.55 1stmB1 ASP 83 HB3 -0.03 0.01 -0.05 -0.04 2.70 2.59 1stmB1 SER 84 H -0.34 0.08 0.04 -0.55 8.46 7.70 1stmB1 SER 84 HA -0.73 0.13 0.60 -0.75 4.49 3.74 1stmB1 SER 84 HB2 -0.22 0.09 0.04 -0.04 3.95 3.81 1stmB1 SER 84 HB3 -0.73 -0.01 -0.22 -0.04 3.93 2.93 1stmB1 VAL 85 H -0.11 0.51 0.39 -0.55 8.24 8.48 1stmB1 VAL 85 HA -0.04 0.19 0.93 -0.75 4.13 4.46 1stmB1 VAL 85 HB -0.01 -0.00 0.13 -0.04 2.12 2.19 1stmB1 VAL 85 HG13 -0.03 0.01 -0.04 -0.04 0.97 0.87 1stmB1 VAL 85 HG23 0.01 -0.01 0.02 -0.04 0.95 0.94 1stmB1 HIS 86 H 0.04 0.30 0.26 -0.55 8.41 8.46 1stmB1 HIS 86 HA -0.01 0.18 0.72 -0.75 4.63 4.77 1stmB1 HIS 86 HB2 0.01 0.04 -0.18 -0.04 3.26 3.08 1stmB1 HIS 86 HB3 0.02 -0.07 -0.01 -0.04 3.20 3.10 1stmB1 HIS 86 HD2 0.04 -0.04 -0.35 -0.04 6.97 6.58 1stmB1 HIS 86 HE1 0.01 0.02 0.07 -0.04 7.75 7.81 1stmB1 ALA 87 H -0.14 0.36 0.21 -0.55 8.40 8.28 1stmB1 ALA 87 HA -0.12 0.29 0.86 -0.75 4.34 4.62 1stmB1 ALA 87 HB3 -0.03 -0.02 -0.10 -0.04 1.41 1.22 1stmB1 THR 88 H -0.07 0.42 0.30 -0.55 8.28 8.39 1stmB1 THR 88 HA -0.11 0.12 0.65 -0.75 4.39 4.30 1stmB1 THR 88 HB -0.04 0.06 0.08 -0.04 4.32 4.38 1stmB1 THR 88 HG23 0.02 0.02 -0.02 -0.04 1.22 1.19 1stmB1 GLY 89 H -0.05 -0.10 -0.13 -0.55 8.43 7.60 1stmB1 GLY 89 HA2 -0.03 -0.04 0.28 -0.51 4.01 3.71 1stmB1 GLY 89 HA3 -0.04 0.22 0.67 -0.51 4.01 4.35 1stmB1 VAL 90 H -0.05 0.06 0.09 -0.55 8.24 7.79 1stmB1 VAL 90 HA -0.13 0.19 0.51 -0.75 4.13 3.94 1stmB1 VAL 90 HB -0.07 0.03 -0.06 -0.04 2.12 1.98 1stmB1 VAL 90 HG13 -0.03 -0.01 -0.06 -0.04 0.97 0.82 1stmB1 VAL 90 HG23 -0.04 -0.01 0.00 -0.04 0.95 0.86 1stmB1 GLN 91 H -0.37 0.59 0.44 -0.55 8.47 8.58 1stmB1 GLN 91 HA -0.19 0.14 0.89 -0.75 4.36 4.44 1stmB1 GLN 91 HB2 -1.37 -0.09 0.05 -0.04 2.15 0.70 1stmB1 GLN 91 HB3 -0.36 0.06 0.01 -0.04 2.02 1.68 1stmB1 GLN 91 HG2 -0.36 0.23 -0.19 -0.04 2.40 2.04 1stmB1 GLN 91 HG3 -0.36 -0.10 -0.07 -0.04 2.39 1.81 1stmB1 GLN 91 HE21 -0.07 -0.05 -0.04 -0.04 6.97 6.77 1stmB1 GLN 91 HE22 -0.11 0.19 -0.39 -0.04 7.69 7.34 1stmB1 LEU 92 H -0.10 0.14 0.16 -0.55 8.37 8.03 1stmB1 LEU 92 HA -0.04 0.19 0.83 -0.75 4.35 4.58 1stmB1 LEU 92 HB2 -0.03 -0.03 0.11 -0.04 1.64 1.65 1stmB1 LEU 92 HB3 -0.01 0.05 -0.08 -0.04 1.64 1.55 1stmB1 LEU 92 HG -0.03 -0.02 -0.06 -0.04 1.64 1.48 1stmB1 LEU 92 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1stmB1 LEU 92 HD23 -0.01 0.02 -0.02 -0.04 0.89 0.83 1stmB1 MET 93 H 0.02 0.52 0.38 -0.55 8.47 8.85 1stmB1 MET 93 HA 0.07 0.17 0.88 -0.75 4.52 4.88 1stmB1 MET 93 HB2 0.07 -0.01 0.00 -0.04 2.15 2.17 1stmB1 MET 93 HB3 0.08 -0.01 -0.16 -0.04 2.03 1.90 1stmB1 MET 93 HG2 0.28 0.02 -0.27 -0.04 2.63 2.61 1stmB1 MET 93 HG3 0.18 0.03 -0.41 -0.04 2.56 2.31 1stmB1 MET 93 HE3 0.06 -0.00 -0.22 -0.04 2.10 1.90 1stmB1 GLY 94 H 0.04 0.25 0.13 -0.55 8.43 8.30 1stmB1 GLY 94 HA2 0.02 0.20 0.77 -0.51 4.01 4.49 1stmB1 GLY 94 HA3 0.02 -0.01 0.32 -0.51 4.01 3.82 1stmB1 THR 95 H 0.01 0.10 0.12 -0.55 8.28 7.97 1stmB1 THR 95 HA 0.01 0.33 0.49 -0.75 4.39 4.47 1stmB1 THR 95 HB 0.00 -0.01 0.19 -0.04 4.32 4.46 1stmB1 THR 95 HG23 0.01 0.01 0.02 -0.04 1.22 1.21 1stmB1 VAL 96 H 0.01 0.11 -0.33 -0.55 8.24 7.48 1stmB1 VAL 96 HA 0.01 0.18 0.83 -0.75 4.13 4.39 1stmB1 VAL 96 HB 0.01 -0.07 0.04 -0.04 2.12 2.06 1stmB1 VAL 96 HG13 0.01 0.05 -0.03 -0.04 0.97 0.96 1stmB1 VAL 96 HG23 0.00 -0.02 -0.12 -0.04 0.95 0.77 1stmB1 PRO 97 HA 0.02 0.28 0.51 -0.51 4.44 4.74 1stmB1 PRO 97 HB2 0.01 -0.02 -0.01 -0.04 2.28 2.22 1stmB1 PRO 97 HB3 0.01 0.00 -0.04 -0.04 2.02 1.95 1stmB1 PRO 97 HG2 -0.00 0.01 0.03 -0.04 2.03 2.03 1stmB1 PRO 97 HG3 0.00 0.04 -0.01 -0.04 2.03 2.02 1stmB1 PRO 97 HD2 0.00 0.07 0.19 -0.04 3.68 3.90 1stmB1 PRO 97 HD3 0.00 0.17 0.20 -0.04 3.65 3.98 1stmB1 ARG 98 H 0.04 0.39 0.41 -0.55 8.46 8.74 1stmB1 ARG 98 HA 0.02 0.10 0.89 -0.75 4.34 4.60 1stmB1 ARG 98 HB2 0.03 0.07 -0.08 -0.04 1.90 1.88 1stmB1 ARG 98 HB3 0.06 -0.01 0.16 -0.04 1.80 1.97 1stmB1 ARG 98 HG2 0.03 0.05 -0.03 -0.04 1.67 1.68 1stmB1 ARG 98 HG3 0.02 -0.01 0.09 -0.04 1.67 1.73 1stmB1 ARG 98 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1stmB1 ARG 98 HD3 0.03 0.07 0.02 -0.04 3.22 3.30 1stmB1 THR 99 H 0.03 0.17 0.20 -0.55 8.28 8.12 1stmB1 THR 99 HA 0.04 0.35 1.16 -0.75 4.39 5.20 1stmB1 THR 99 HB 0.02 -0.02 0.09 -0.04 4.32 4.37 1stmB1 THR 99 HG23 0.02 -0.01 -0.18 -0.04 1.22 1.01 1stmB1 VAL 100 H 0.06 0.70 0.44 -0.55 8.24 8.89 1stmB1 VAL 100 HA 0.04 0.14 0.89 -0.75 4.13 4.44 1stmB1 VAL 100 HB 0.14 -0.04 0.11 -0.04 2.12 2.28 1stmB1 VAL 100 HG13 0.03 0.01 -0.05 -0.04 0.97 0.92 1stmB1 VAL 100 HG23 0.06 0.01 -0.14 -0.04 0.95 0.83 1stmB1 ARG 101 H 0.03 0.21 0.21 -0.55 8.46 8.35 1stmB1 ARG 101 HA 0.04 0.28 1.13 -0.75 4.34 5.03 1stmB1 ARG 101 HB2 0.02 -0.03 0.01 -0.04 1.90 1.86 1stmB1 ARG 101 HB3 0.02 -0.01 0.11 -0.04 1.80 1.88 1stmB1 ARG 101 HG2 0.02 -0.02 -0.15 -0.04 1.67 1.49 1stmB1 ARG 101 HG3 0.02 0.10 0.04 -0.04 1.67 1.79 1stmB1 ARG 101 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.14 1stmB1 ARG 101 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.11 1stmB1 LEU 102 H 0.06 0.72 0.29 -0.55 8.37 8.90 1stmB1 LEU 102 HA 0.00 0.16 0.82 -0.75 4.35 4.58 1stmB1 LEU 102 HB2 -0.01 -0.01 -0.12 -0.04 1.64 1.46 1stmB1 LEU 102 HB3 0.10 -0.06 0.10 -0.04 1.64 1.75 1stmB1 LEU 102 HG 0.03 0.03 -0.32 -0.04 1.64 1.33 1stmB1 LEU 102 HD13 -0.47 -0.02 -0.23 -0.04 0.93 0.18 1stmB1 LEU 102 HD23 -0.05 -0.02 -0.24 -0.04 0.89 0.53 1stmB1 THR 103 H 0.12 0.23 0.04 -0.55 8.28 8.12 1stmB1 THR 103 HA 0.05 0.25 1.05 -0.75 4.39 4.98 1stmB1 THR 103 HB 0.06 -0.05 0.10 -0.04 4.32 4.39 1stmB1 THR 103 HG23 0.00 0.10 0.01 -0.04 1.22 1.29 1stmB1 PRO 104 HA -0.02 0.00 0.54 -0.51 4.44 4.45 1stmB1 PRO 104 HB2 0.02 -0.01 -0.23 -0.04 2.28 2.01 1stmB1 PRO 104 HB3 0.11 0.02 -0.04 -0.04 2.02 2.07 1stmB1 PRO 104 HG2 -0.00 0.05 -0.01 -0.04 2.03 2.02 1stmB1 PRO 104 HG3 0.03 0.08 -0.12 -0.04 2.03 1.97 1stmB1 PRO 104 HD2 0.00 0.36 0.12 -0.04 3.68 4.13 1stmB1 PRO 104 HD3 0.11 0.05 -0.10 -0.04 3.65 3.66 1stmB1 ARG 105 H -0.16 0.09 0.13 -0.55 8.46 7.97 1stmB1 ARG 105 HA -0.03 0.22 0.80 -0.75 4.34 4.58 1stmB1 ARG 105 HB2 -0.04 -0.08 0.18 -0.04 1.90 1.92 1stmB1 ARG 105 HB3 -0.06 0.07 0.04 -0.04 1.80 1.81 1stmB1 ARG 105 HG2 -0.20 -0.00 0.06 -0.04 1.67 1.49 1stmB1 ARG 105 HG3 -0.10 0.07 -0.11 -0.04 1.67 1.49 1stmB1 ARG 105 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 1stmB1 ARG 105 HD3 -0.05 -0.03 0.04 -0.04 3.22 3.14 1stmB1 VAL 106 H -0.02 0.13 0.12 -0.55 8.24 7.92 1stmB1 VAL 106 HA 0.01 0.01 0.40 -0.75 4.13 3.80 1stmB1 VAL 106 HB -0.01 0.01 0.14 -0.04 2.12 2.22 1stmB1 VAL 106 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 1stmB1 VAL 106 HG23 0.01 0.01 0.08 -0.04 0.95 1.01 1stmB1 GLY 107 H 0.01 0.09 0.18 -0.55 8.43 8.16 1stmB1 GLY 107 HA2 -0.00 0.01 0.38 -0.51 4.01 3.89 1stmB1 GLY 107 HA3 -0.01 0.24 0.73 -0.51 4.01 4.46 1stmB1 GLN 108 H -0.02 0.58 -0.10 -0.55 8.47 8.38 1stmB1 GLN 108 HA -0.00 0.14 0.68 -0.75 4.36 4.42 1stmB1 GLN 108 HB2 -0.05 0.02 0.07 -0.04 2.15 2.15 1stmB1 GLN 108 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 1stmB1 GLN 108 HG2 -0.06 0.09 -0.11 -0.04 2.40 2.28 1stmB1 GLN 108 HG3 -0.09 0.02 -0.25 -0.04 2.39 2.04 1stmB1 GLN 108 HE21 -0.55 -0.07 0.10 -0.04 6.97 6.40 1stmB1 GLN 108 HE22 -0.12 0.34 0.11 -0.04 7.69 7.98 1stmB1 ASN 109 H 0.01 -0.10 -0.16 -0.55 8.53 7.72 1stmB1 ASN 109 HA 0.01 0.26 0.52 -0.75 4.76 4.80 1stmB1 ASN 109 HB2 0.01 -0.15 0.03 -0.04 2.88 2.74 1stmB1 ASN 109 HB3 0.05 -0.03 -0.09 -0.04 2.79 2.68 1stmB1 ASN 109 HD21 0.01 0.10 -0.13 -0.04 7.03 6.96 1stmB1 ASN 109 HD22 0.03 -0.15 -0.19 -0.04 7.74 7.39 1stmB1 ASN 110 H -0.01 0.08 -0.10 -0.55 8.53 7.95 1stmB1 ASN 110 HA 0.12 -0.00 0.52 -0.75 4.76 4.63 1stmB1 ASN 110 HB2 -0.11 0.00 0.11 -0.04 2.88 2.84 1stmB1 ASN 110 HB3 -0.04 0.09 0.08 -0.04 2.79 2.88 1stmB1 ASN 110 HD21 -0.01 0.00 0.03 -0.04 7.03 7.01 1stmB1 ASN 110 HD22 -0.04 0.05 0.03 -0.04 7.74 7.74 1stmB1 TRP 111 H 0.38 0.03 0.20 -0.55 7.97 8.02 1stmB1 TRP 111 HA -0.03 0.17 0.67 -0.75 4.62 4.67 1stmB1 TRP 111 HB2 -0.04 -0.09 0.09 -0.04 3.23 3.16 1stmB1 TRP 111 HB3 -0.04 0.05 -0.11 -0.04 3.23 3.08 1stmB1 TRP 111 HD1 -0.01 -0.04 0.06 -0.04 7.22 7.19 1stmB1 TRP 111 HE1 0.01 -0.00 -0.04 -0.04 10.20 10.13 1stmB1 TRP 111 HE3 0.02 -0.01 -0.30 -0.04 7.59 7.26 1stmB1 TRP 111 HZ2 0.02 -0.00 -0.10 -0.04 7.44 7.32 1stmB1 TRP 111 HZ3 0.07 0.02 -0.36 -0.04 7.13 6.81 1stmB1 TRP 111 HH2 0.04 0.02 -0.34 -0.04 7.19 6.86 1stmB1 PHE 112 H -0.06 0.77 0.43 -0.55 8.34 8.92 1stmB1 PHE 112 HA -0.38 0.02 0.71 -0.75 4.62 4.22 1stmB1 PHE 112 HB2 -1.91 0.04 0.24 -0.04 3.15 1.47 1stmB1 PHE 112 HB3 -0.87 0.02 0.07 -0.04 3.06 2.24 1stmB1 PHE 112 HD2 -0.31 -0.00 0.06 -0.04 7.28 6.99 1stmB1 PHE 112 HE2 0.02 0.01 -0.05 -0.04 7.38 7.32 1stmB1 PHE 112 HZ 0.11 0.20 -0.10 -0.04 7.32 7.48 1stmB1 PHE 113 H -0.57 0.10 0.13 -0.55 8.34 7.45 1stmB1 PHE 113 HA 0.07 0.10 0.50 -0.75 4.62 4.54 1stmB1 PHE 113 HB2 0.04 -0.06 0.08 -0.04 3.15 3.17 1stmB1 PHE 113 HB3 0.02 0.08 0.07 -0.04 3.06 3.19 1stmB1 PHE 113 HD2 0.03 -0.07 -0.17 -0.04 7.28 7.02 1stmB1 PHE 113 HE2 0.03 0.07 -0.19 -0.04 7.38 7.24 1stmB1 PHE 113 HZ 0.03 0.02 -0.04 -0.04 7.32 7.28 1stmB1 GLY 114 H 0.26 0.12 0.06 -0.55 8.43 8.32 1stmB1 GLY 114 HA2 0.25 0.31 -0.31 -0.51 4.01 3.75 1stmB1 GLY 114 HA3 0.19 -0.01 0.02 -0.51 4.01 3.70 1stmB1 ASN 115 H 0.39 -0.02 -0.36 -0.55 8.53 7.99 1stmB1 ASN 115 HA 0.18 0.21 0.56 -0.75 4.76 4.95 1stmB1 ASN 115 HB2 0.17 -0.07 -0.05 -0.04 2.88 2.89 1stmB1 ASN 115 HB3 0.19 -0.02 0.05 -0.04 2.79 2.98 1stmB1 ASN 115 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 1stmB1 ASN 115 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.63 1stmB1 THR 116 H 0.24 0.53 -0.43 -0.55 8.28 8.06 1stmB1 THR 116 HA 0.11 -0.09 0.35 -0.75 4.39 3.99 1stmB1 THR 116 HB -0.05 -0.10 0.10 -0.04 4.32 4.23 1stmB1 THR 116 HG23 -0.42 0.16 0.04 -0.04 1.22 0.96 1stmB1 GLU 117 H 0.11 0.01 0.18 -0.55 8.60 8.36 1stmB1 GLU 117 HA 0.08 0.15 0.53 -0.75 4.29 4.29 1stmB1 GLU 117 HB2 0.05 -0.08 0.10 -0.04 2.09 2.12 1stmB1 GLU 117 HB3 0.08 0.10 0.15 -0.04 1.99 2.28 1stmB1 GLU 117 HG2 0.08 0.02 0.12 -0.04 2.34 2.51 1stmB1 GLU 117 HG3 0.05 -0.16 -0.07 -0.04 2.34 2.13 1stmB1 GLU 118 H 0.04 0.18 0.17 -0.55 8.60 8.44 1stmB1 GLU 118 HA 0.01 0.16 0.39 -0.75 4.29 4.10 1stmB1 GLU 118 HB2 0.00 -0.04 0.10 -0.04 2.09 2.11 1stmB1 GLU 118 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 1stmB1 GLU 118 HG2 0.02 0.01 0.11 -0.04 2.34 2.44 1stmB1 GLU 118 HG3 0.00 0.00 0.06 -0.04 2.34 2.36 1stmB1 ALA 119 H 0.02 0.05 -0.30 -0.55 8.40 7.62 1stmB1 ALA 119 HA -0.02 0.13 0.59 -0.75 4.34 4.29 1stmB1 ALA 119 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 1stmB1 GLU 120 H 0.03 0.44 -0.47 -0.55 8.60 8.06 1stmB1 GLU 120 HA 0.03 0.02 0.43 -0.75 4.29 4.03 1stmB1 GLU 120 HB2 0.07 -0.08 0.08 -0.04 2.09 2.12 1stmB1 GLU 120 HB3 0.09 0.07 0.04 -0.04 1.99 2.15 1stmB1 GLU 120 HG2 0.31 0.01 -0.10 -0.04 2.34 2.52 1stmB1 GLU 120 HG3 0.18 0.20 -0.21 -0.04 2.34 2.47 1stmB1 THR 121 H -0.03 0.12 0.14 -0.55 8.28 7.96 1stmB1 THR 121 HA -0.05 0.06 0.45 -0.75 4.39 4.10 1stmB1 THR 121 HB -0.40 0.04 0.01 -0.04 4.32 3.93 1stmB1 THR 121 HG23 -0.53 -0.00 -0.34 -0.04 1.22 0.31 1stmB1 ILE 122 H 0.08 0.59 0.36 -0.55 8.25 8.74 1stmB1 ILE 122 HA 0.26 0.19 0.83 -0.75 4.18 4.71 1stmB1 ILE 122 HB 0.31 0.05 0.04 -0.04 1.89 2.25 1stmB1 ILE 122 HG12 -0.48 0.02 -0.17 -0.04 1.49 0.82 1stmB1 ILE 122 HG13 0.00 0.02 -0.33 -0.04 1.21 0.87 1stmB1 ILE 122 HG23 0.32 -0.01 -0.11 -0.04 0.93 1.09 1stmB1 ILE 122 HD13 -0.04 0.00 -0.22 -0.04 0.88 0.58 1stmB1 LEU 123 H 0.17 0.42 0.33 -0.55 8.37 8.74 1stmB1 LEU 123 HA 0.15 0.32 0.99 -0.75 4.35 5.06 1stmB1 LEU 123 HB2 -0.53 0.01 -0.18 -0.04 1.64 0.90 1stmB1 LEU 123 HB3 -0.18 -0.06 0.03 -0.04 1.64 1.39 1stmB1 LEU 123 HG -0.15 0.05 -0.19 -0.04 1.64 1.30 1stmB1 LEU 123 HD13 -0.40 0.01 -0.31 -0.04 0.93 0.20 1stmB1 LEU 123 HD23 -0.93 -0.02 -0.17 -0.04 0.89 -0.27 1stmB1 ALA 124 H 0.21 0.69 0.35 -0.55 8.40 9.10 1stmB1 ALA 124 HA 0.17 0.26 1.03 -0.75 4.34 5.04 1stmB1 ALA 124 HB3 0.18 -0.01 -0.05 -0.04 1.41 1.49 1stmB1 ILE 125 H 0.16 0.69 0.27 -0.55 8.25 8.83 1stmB1 ILE 125 HA 0.12 0.31 1.19 -0.75 4.18 5.05 1stmB1 ILE 125 HB 0.20 -0.03 0.08 -0.04 1.89 2.11 1stmB1 ILE 125 HG12 0.00 -0.03 -0.07 -0.04 1.49 1.35 1stmB1 ILE 125 HG13 0.13 -0.04 -0.37 -0.04 1.21 0.89 1stmB1 ILE 125 HG23 0.05 0.01 -0.22 -0.04 0.93 0.72 1stmB1 ILE 125 HD13 -0.18 0.00 -0.16 -0.04 0.88 0.50 1stmB1 ASP 126 H 0.11 0.53 0.28 -0.55 8.40 8.77 1stmB1 ASP 126 HA 0.06 0.17 0.89 -0.75 4.63 4.99 1stmB1 ASP 126 HB2 0.07 -0.11 0.03 -0.04 2.71 2.65 1stmB1 ASP 126 HB3 0.05 0.12 -0.08 -0.04 2.70 2.74 1stmB1 GLY 127 H 0.05 0.63 0.33 -0.55 8.43 8.89 1stmB1 GLY 127 HA2 0.09 0.16 0.89 -0.51 4.01 4.64 1stmB1 GLY 127 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 1stmB1 LEU 128 H 0.06 0.64 0.21 -0.55 8.37 8.73 1stmB1 LEU 128 HA 0.03 0.34 1.01 -0.75 4.35 4.98 1stmB1 LEU 128 HB2 0.02 -0.10 -0.15 -0.04 1.64 1.36 1stmB1 LEU 128 HB3 0.01 0.05 -0.10 -0.04 1.64 1.57 1stmB1 LEU 128 HG 0.03 0.11 -0.28 -0.04 1.64 1.46 1stmB1 LEU 128 HD13 0.04 -0.02 -0.49 -0.04 0.93 0.42 1stmB1 LEU 128 HD23 0.01 -0.01 -0.14 -0.04 0.89 0.70 1stmB1 VAL 129 H 0.01 0.29 0.17 -0.55 8.24 8.16 1stmB1 VAL 129 HA 0.01 0.15 0.83 -0.75 4.13 4.37 1stmB1 VAL 129 HB 0.01 -0.09 0.01 -0.04 2.12 2.01 1stmB1 VAL 129 HG13 0.02 0.02 -0.31 -0.04 0.97 0.66 1stmB1 VAL 129 HG23 0.01 0.07 -0.11 -0.04 0.95 0.88 1stmB1 SER 130 H 0.01 0.14 0.08 -0.55 8.46 8.14 1stmB1 SER 130 HA 0.00 0.21 0.79 -0.75 4.49 4.74 1stmB1 SER 130 HB2 -0.00 0.01 0.03 -0.04 3.95 3.95 1stmB1 SER 130 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.87 1stmB1 THR 131 H 0.00 0.05 -0.03 -0.55 8.28 7.77 1stmB1 THR 131 HA 0.00 0.14 0.77 -0.75 4.39 4.55 1stmB1 THR 131 HB 0.00 -0.04 0.07 -0.04 4.32 4.32 1stmB1 THR 131 HG23 0.00 0.05 -0.11 -0.04 1.22 1.12 1stmB1 LYS 132 H 0.00 0.14 0.11 -0.55 8.42 8.12 1stmB1 LYS 132 HA 0.00 0.03 0.33 -0.75 4.32 3.92 1stmB1 LYS 132 HB2 0.00 0.01 0.16 -0.04 1.87 2.00 1stmB1 LYS 132 HB3 0.00 0.02 0.06 -0.04 1.79 1.82 1stmB1 LYS 132 HG2 0.00 0.01 -0.01 -0.04 1.46 1.42 1stmB1 LYS 132 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 1stmB1 LYS 132 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1stmB1 LYS 132 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1stmB1 LYS 132 HE2 0.00 0.01 0.01 -0.04 2.99 2.97 1stmB1 LYS 132 HE3 0.00 0.01 0.02 -0.04 2.99 2.99 1stmB1 GLY 133 H 0.00 0.13 0.16 -0.55 8.43 8.17 1stmB1 GLY 133 HA2 0.00 -0.00 0.33 -0.51 4.01 3.83 1stmB1 GLY 133 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1stmB1 ALA 134 H 0.01 0.41 -0.38 -0.55 8.40 7.89 1stmB1 ALA 134 HA 0.00 0.04 0.43 -0.75 4.34 4.06 1stmB1 ALA 134 HB3 0.01 -0.01 0.02 -0.04 1.41 1.38 1stmB1 ASN 135 H 0.01 0.11 0.15 -0.55 8.53 8.25 1stmB1 ASN 135 HA 0.01 0.09 0.76 -0.75 4.76 4.86 1stmB1 ASN 135 HB2 0.01 -0.01 0.03 -0.04 2.88 2.87 1stmB1 ASN 135 HB3 0.01 0.04 0.06 -0.04 2.79 2.86 1stmB1 ASN 135 HD21 0.00 0.01 0.00 -0.04 7.03 7.00 1stmB1 ASN 135 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 1stmB1 ALA 136 H 0.01 -0.02 0.15 -0.55 8.40 7.99 1stmB1 ALA 136 HA 0.02 0.15 0.50 -0.75 4.34 4.25 1stmB1 ALA 136 HB3 0.02 -0.00 0.04 -0.04 1.41 1.43 1stmB1 PRO 137 HA 0.01 0.07 0.56 -0.51 4.44 4.57 1stmB1 PRO 137 HB2 0.01 -0.06 0.06 -0.04 2.28 2.24 1stmB1 PRO 137 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 1stmB1 PRO 137 HG2 0.02 0.01 -0.10 -0.04 2.03 1.92 1stmB1 PRO 137 HG3 0.02 0.11 -0.18 -0.04 2.03 1.94 1stmB1 PRO 137 HD2 0.02 0.04 0.17 -0.04 3.68 3.87 1stmB1 PRO 137 HD3 0.01 0.21 0.14 -0.04 3.65 3.97 1stmB1 SER 138 H 0.01 0.07 0.13 -0.55 8.46 8.12 1stmB1 SER 138 HA 0.01 0.08 0.46 -0.75 4.49 4.28 1stmB1 SER 138 HB2 0.00 0.02 0.14 -0.04 3.95 4.07 1stmB1 SER 138 HB3 0.00 -0.06 0.14 -0.04 3.93 3.98 1stmB1 ASN 139 H 0.01 0.26 0.31 -0.55 8.53 8.56 1stmB1 ASN 139 HA 0.01 0.15 0.73 -0.75 4.76 4.89 1stmB1 ASN 139 HB2 0.03 0.08 0.13 -0.04 2.88 3.07 1stmB1 ASN 139 HB3 0.03 0.07 -0.22 -0.04 2.79 2.63 1stmB1 ASN 139 HD21 0.02 0.31 0.06 -0.04 7.03 7.38 1stmB1 ASN 139 HD22 0.02 0.49 -0.02 -0.04 7.74 8.18 1stmB1 THR 140 H 0.01 0.59 0.36 -0.55 8.28 8.69 1stmB1 THR 140 HA 0.02 0.25 0.89 -0.75 4.39 4.80 1stmB1 THR 140 HB -0.02 -0.04 0.04 -0.04 4.32 4.25 1stmB1 THR 140 HG23 -0.03 -0.00 -0.12 -0.04 1.22 1.03 1stmB1 VAL 141 H 0.05 0.63 0.38 -0.55 8.24 8.75 1stmB1 VAL 141 HA -0.04 0.35 1.15 -0.75 4.13 4.83 1stmB1 VAL 141 HB -0.00 -0.05 0.05 -0.04 2.12 2.08 1stmB1 VAL 141 HG13 -0.19 -0.01 -0.23 -0.04 0.97 0.50 1stmB1 VAL 141 HG23 -0.16 -0.02 -0.19 -0.04 0.95 0.54 1stmB1 ILE 142 H -0.01 0.78 0.40 -0.55 8.25 8.87 1stmB1 ILE 142 HA 0.11 0.18 1.10 -0.75 4.18 4.82 1stmB1 ILE 142 HB 0.03 -0.04 0.16 -0.04 1.89 1.99 1stmB1 ILE 142 HG12 0.09 0.02 -0.03 -0.04 1.49 1.53 1stmB1 ILE 142 HG13 0.03 -0.03 -0.20 -0.04 1.21 0.97 1stmB1 ILE 142 HG23 0.08 0.00 -0.13 -0.04 0.93 0.84 1stmB1 ILE 142 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.78 1stmB1 VAL 143 H 0.05 0.82 0.40 -0.55 8.24 8.96 1stmB1 VAL 143 HA -0.03 0.28 1.12 -0.75 4.13 4.75 1stmB1 VAL 143 HB -0.27 0.00 0.11 -0.04 2.12 1.93 1stmB1 VAL 143 HG13 -0.13 -0.01 -0.18 -0.04 0.97 0.60 1stmB1 VAL 143 HG23 -0.58 -0.02 -0.21 -0.04 0.95 0.11 1stmB1 THR 144 H 0.11 0.66 0.33 -0.55 8.28 8.83 1stmB1 THR 144 HA 0.17 0.31 1.15 -0.75 4.39 5.27 1stmB1 THR 144 HB 0.06 -0.05 0.16 -0.04 4.32 4.45 1stmB1 THR 144 HG23 0.12 -0.00 -0.19 -0.04 1.22 1.10 1stmB1 GLY 145 H 0.02 0.59 0.34 -0.55 8.43 8.83 1stmB1 GLY 145 HA2 -1.01 0.23 1.14 -0.51 4.01 3.86 1stmB1 GLY 145 HA3 -1.28 -0.00 0.39 -0.51 4.01 2.61 1stmB1 CYS 146 H -0.99 0.70 0.42 -0.55 8.50 8.08 1stmB1 CYS 146 HA -0.77 0.25 0.97 -0.75 4.58 4.28 1stmB1 CYS 146 HB2 -0.48 0.00 0.00 -0.04 2.97 2.46 1stmB1 CYS 146 HB3 -0.47 -0.11 0.23 -0.04 2.97 2.58 1stmB1 PHE 147 H -0.31 0.76 0.34 -0.55 8.34 8.58 1stmB1 PHE 147 HA -0.31 0.25 1.19 -0.75 4.62 5.00 1stmB1 PHE 147 HB2 -0.27 -0.05 -0.00 -0.04 3.15 2.78 1stmB1 PHE 147 HB3 -0.21 0.07 -0.05 -0.04 3.06 2.83 1stmB1 PHE 147 HD2 -0.28 0.07 -0.21 -0.04 7.28 6.81 1stmB1 PHE 147 HE2 -0.53 -0.01 -0.08 -0.04 7.38 6.73 1stmB1 PHE 147 HZ -1.33 0.00 -0.10 -0.04 7.32 5.85 1stmB1 ARG 148 H -0.17 0.56 0.36 -0.55 8.46 8.65 1stmB1 ARG 148 HA -0.03 0.35 0.89 -0.75 4.34 4.80 1stmB1 ARG 148 HB2 -0.15 -0.02 0.05 -0.04 1.90 1.73 1stmB1 ARG 148 HB3 -0.41 -0.08 0.12 -0.04 1.80 1.39 1stmB1 ARG 148 HG2 0.27 0.01 -0.08 -0.04 1.67 1.83 1stmB1 ARG 148 HG3 0.06 0.08 0.02 -0.04 1.67 1.79 1stmB1 ARG 148 HD2 0.14 -0.02 -0.06 -0.04 3.22 3.24 1stmB1 ARG 148 HD3 0.28 -0.02 -0.06 -0.04 3.22 3.39 1stmB1 LEU 149 H 0.09 0.51 0.29 -0.55 8.37 8.71 1stmB1 LEU 149 HA 0.23 0.30 1.14 -0.75 4.35 5.27 1stmB1 LEU 149 HB2 0.10 -0.14 0.04 -0.04 1.64 1.60 1stmB1 LEU 149 HB3 0.12 0.16 0.01 -0.04 1.64 1.90 1stmB1 LEU 149 HG 0.02 -0.04 -0.26 -0.04 1.64 1.32 1stmB1 LEU 149 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.77 1stmB1 LEU 149 HD23 -0.01 0.02 -0.29 -0.04 0.89 0.56 1stmB1 ALA 150 H 0.41 0.64 0.19 -0.55 8.40 9.10 1stmB1 ALA 150 HA 0.18 0.08 0.63 -0.75 4.34 4.48 1stmB1 ALA 150 HB3 0.12 -0.04 0.08 -0.04 1.41 1.53 1stmB1 PRO 151 HA 0.06 0.06 0.53 -0.51 4.44 4.57 1stmB1 PRO 151 HB2 0.02 0.03 0.03 -0.04 2.28 2.33 1stmB1 PRO 151 HB3 0.03 0.02 0.15 -0.04 2.02 2.17 1stmB1 PRO 151 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1stmB1 PRO 151 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 1stmB1 PRO 151 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 1stmB1 PRO 151 HD3 0.04 0.11 0.15 -0.04 3.65 3.90 1stmB1 SER 152 H 0.04 0.06 0.17 -0.55 8.46 8.18 1stmB1 SER 152 HA 0.06 0.16 0.50 -0.75 4.49 4.46 1stmB1 SER 152 HB2 0.03 -0.08 0.05 -0.04 3.95 3.91 1stmB1 SER 152 HB3 0.04 0.03 -0.13 -0.04 3.93 3.83 1stmB1 GLU 153 H 0.05 0.73 0.29 -0.55 8.60 9.12 1stmB1 GLU 153 HA 0.02 0.07 0.71 -0.75 4.29 4.34 1stmB1 GLU 153 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 1stmB1 GLU 153 HB3 0.05 0.02 0.30 -0.04 1.99 2.31 1stmB1 GLU 153 HG2 0.02 0.01 -0.04 -0.04 2.34 2.29 1stmB1 GLU 153 HG3 0.01 0.02 0.05 -0.04 2.34 2.38 1stmB1 LEU 154 H 0.02 0.22 0.03 -0.55 8.37 8.09 1stmB1 LEU 154 HA 0.02 0.09 0.72 -0.75 4.35 4.42 1stmB1 LEU 154 HB2 0.01 -0.01 0.02 -0.04 1.64 1.62 1stmB1 LEU 154 HB3 0.01 0.06 0.05 -0.04 1.64 1.72 1stmB1 LEU 154 HG 0.02 0.06 -0.12 -0.04 1.64 1.56 1stmB1 LEU 154 HD13 0.01 -0.00 -0.00 -0.04 0.93 0.89 1stmB1 LEU 154 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 1stmB1 GLN 155 H 0.01 0.11 0.16 -0.55 8.47 8.20 1stmB1 GLN 155 HA 0.01 0.12 0.72 -0.75 4.36 4.45 1stmB1 GLN 155 HB2 0.01 -0.01 0.06 -0.04 2.15 2.17 1stmB1 GLN 155 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1stmB1 GLN 155 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 1stmB1 GLN 155 HG3 0.01 -0.00 0.03 -0.04 2.39 2.38 1stmB1 GLN 155 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1stmB1 GLN 155 HE22 0.01 0.00 0.05 -0.04 7.69 7.71 1stmB1 SER 156 H 0.00 0.08 0.15 -0.55 8.46 8.15 1stmB1 SER 156 HA 0.00 0.08 0.53 -0.75 4.49 4.34 1stmB1 SER 156 HB2 0.00 -0.01 0.09 -0.04 3.95 4.00 1stmB1 SER 156 HB3 0.00 -0.03 0.09 -0.04 3.93 3.96 1stmB1 SER 157 H 0.00 0.08 0.06 -0.55 8.46 8.06 1stmB1 SER 157 HA 0.00 0.21 0.55 -0.75 4.49 4.49 1stmB1 SER 157 HB2 0.00 -0.01 0.10 -0.04 3.95 4.01 1stmB1 SER 157 HB3 0.00 0.02 0.07 -0.04 3.93 3.98