============================================================================= 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 3.378 1.356 36.460 -99.200 -91.000 TRP 39 1.040 17.636 6.237 47.423 -99.200 -91.000 TRP6 39 1.020 15.787 5.372 48.637 -99.200 -91.000 PHE 52 1.000 7.473 13.507 40.579 -99.200 -91.000 PHE 73 1.000 16.054 17.056 42.519 -99.200 -91.000 PHE 76 1.000 9.065 20.839 46.957 -99.200 -91.000 PHE 78 1.000 7.854 9.069 48.879 -99.200 -91.000 TRP 83 1.040 15.919 16.966 52.632 -99.200 -91.000 TRP6 83 1.020 17.954 17.254 51.486 -99.200 -91.000 PHE 112 1.000 22.081 15.234 36.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1noaA1 ALA 1 HA -0.00 -0.12 0.21 -0.75 4.34 3.67 1noaA1 ALA 1 HB3 -0.01 -0.02 -0.02 -0.04 1.41 1.32 1noaA1 ALA 2 H -0.00 -0.01 0.08 -0.55 8.40 7.92 1noaA1 ALA 2 HA 0.00 0.12 0.51 -0.75 4.34 4.22 1noaA1 ALA 2 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 1noaA1 PRO 3 HA -0.03 0.31 0.63 -0.51 4.44 4.83 1noaA1 PRO 3 HB2 -0.03 -0.06 -0.08 -0.04 2.28 2.07 1noaA1 PRO 3 HB3 -0.02 0.12 -0.04 -0.04 2.02 2.04 1noaA1 PRO 3 HG2 0.01 -0.05 -0.01 -0.04 2.03 1.94 1noaA1 PRO 3 HG3 0.02 -0.04 -0.02 -0.04 2.03 1.95 1noaA1 PRO 3 HD2 0.01 -0.02 0.23 -0.04 3.68 3.86 1noaA1 PRO 3 HD3 0.01 0.23 0.23 -0.04 3.65 4.08 1noaA1 THR 4 H -0.04 0.57 0.39 -0.55 8.28 8.65 1noaA1 THR 4 HA -0.02 0.16 1.00 -0.75 4.39 4.78 1noaA1 THR 4 HB -0.02 0.01 0.02 -0.04 4.32 4.29 1noaA1 THR 4 HG23 -0.01 0.04 -0.20 -0.04 1.22 1.02 1noaA1 ALA 5 H -0.02 0.28 0.24 -0.55 8.40 8.35 1noaA1 ALA 5 HA -0.04 0.32 1.07 -0.75 4.34 4.94 1noaA1 ALA 5 HB3 -0.03 0.02 -0.05 -0.04 1.41 1.31 1noaA1 THR 6 H -0.03 0.66 0.39 -0.55 8.28 8.74 1noaA1 THR 6 HA -0.01 0.20 0.95 -0.75 4.39 4.78 1noaA1 THR 6 HB -0.01 0.00 0.02 -0.04 4.32 4.29 1noaA1 THR 6 HG23 -0.02 0.00 -0.20 -0.04 1.22 0.97 1noaA1 VAL 7 H -0.01 0.25 0.13 -0.55 8.24 8.06 1noaA1 VAL 7 HA -0.02 0.32 0.93 -0.75 4.13 4.61 1noaA1 VAL 7 HB -0.02 -0.02 0.02 -0.04 2.12 2.07 1noaA1 VAL 7 HG13 -0.02 0.04 -0.24 -0.04 0.97 0.71 1noaA1 VAL 7 HG23 -0.01 -0.02 -0.23 -0.04 0.95 0.65 1noaA1 THR 8 H -0.02 0.73 0.24 -0.55 8.28 8.69 1noaA1 THR 8 HA -0.02 0.02 0.84 -0.75 4.39 4.48 1noaA1 THR 8 HB -0.01 0.01 0.12 -0.04 4.32 4.39 1noaA1 THR 8 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 1noaA1 PRO 9 HA -0.03 0.06 0.42 -0.51 4.44 4.38 1noaA1 PRO 9 HB2 -0.04 0.07 0.03 -0.04 2.28 2.29 1noaA1 PRO 9 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 1noaA1 PRO 9 HG2 -0.04 0.02 -0.05 -0.04 2.03 1.91 1noaA1 PRO 9 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 1noaA1 PRO 9 HD2 -0.02 0.12 0.44 -0.04 3.68 4.17 1noaA1 PRO 9 HD3 -0.02 0.10 0.27 -0.04 3.65 3.96 1noaA1 SER 10 H -0.04 0.06 0.19 -0.55 8.46 8.12 1noaA1 SER 10 HA -0.07 0.21 0.84 -0.75 4.49 4.72 1noaA1 SER 10 HB2 -0.03 0.13 0.22 -0.04 3.95 4.23 1noaA1 SER 10 HB3 -0.03 0.20 0.00 -0.04 3.93 4.06 1noaA1 SER 11 H -0.06 0.15 0.15 -0.55 8.46 8.15 1noaA1 SER 11 HA -0.10 0.22 0.91 -0.75 4.49 4.77 1noaA1 SER 11 HB2 -0.03 -0.09 0.14 -0.04 3.95 3.93 1noaA1 SER 11 HB3 -0.03 0.08 -0.07 -0.04 3.93 3.88 1noaA1 GLY 12 H -0.04 0.04 0.05 -0.55 8.43 7.94 1noaA1 GLY 12 HA2 -0.01 -0.01 0.25 -0.51 4.01 3.73 1noaA1 GLY 12 HA3 -0.02 0.07 0.39 -0.51 4.01 3.94 1noaA1 LEU 13 H -0.17 0.25 -0.22 -0.55 8.37 7.68 1noaA1 LEU 13 HA -0.07 0.12 0.39 -0.75 4.35 4.04 1noaA1 LEU 13 HB2 -1.01 -0.07 -0.25 -0.04 1.64 0.27 1noaA1 LEU 13 HB3 -0.31 0.02 -0.12 -0.04 1.64 1.19 1noaA1 LEU 13 HG -0.26 -0.06 -0.43 -0.04 1.64 0.85 1noaA1 LEU 13 HD13 -0.46 -0.01 -0.27 -0.04 0.93 0.15 1noaA1 LEU 13 HD23 -0.11 0.02 -0.31 -0.04 0.89 0.45 1noaA1 SER 14 H 0.07 0.17 0.13 -0.55 8.46 8.29 1noaA1 SER 14 HA 0.21 0.18 0.76 -0.75 4.49 4.89 1noaA1 SER 14 HB2 0.07 -0.03 -0.00 -0.04 3.95 3.95 1noaA1 SER 14 HB3 0.09 0.09 -0.00 -0.04 3.93 4.06 1noaA1 ASP 15 H 0.12 0.15 0.14 -0.55 8.40 8.26 1noaA1 ASP 15 HA 0.13 -0.06 0.54 -0.75 4.63 4.48 1noaA1 ASP 15 HB2 0.01 -0.02 0.20 -0.04 2.71 2.86 1noaA1 ASP 15 HB3 0.04 0.08 0.17 -0.04 2.70 2.95 1noaA1 GLY 16 H 0.12 0.71 0.44 -0.55 8.43 9.16 1noaA1 GLY 16 HA2 0.06 0.01 0.35 -0.51 4.01 3.91 1noaA1 GLY 16 HA3 0.05 0.06 0.55 -0.51 4.01 4.17 1noaA1 THR 17 H 0.11 0.34 -0.23 -0.55 8.28 7.95 1noaA1 THR 17 HA 0.04 0.05 0.45 -0.75 4.39 4.17 1noaA1 THR 17 HB 0.05 -0.01 0.05 -0.04 4.32 4.36 1noaA1 THR 17 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.07 1noaA1 VAL 18 H 0.02 0.14 0.21 -0.55 8.24 8.06 1noaA1 VAL 18 HA 0.02 0.26 0.93 -0.75 4.13 4.58 1noaA1 VAL 18 HB 0.01 -0.04 0.15 -0.04 2.12 2.20 1noaA1 VAL 18 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1noaA1 VAL 18 HG23 0.02 0.01 -0.06 -0.04 0.95 0.88 1noaA1 VAL 19 H 0.01 0.64 0.35 -0.55 8.24 8.69 1noaA1 VAL 19 HA -0.01 0.25 0.99 -0.75 4.13 4.60 1noaA1 VAL 19 HB -0.02 0.06 -0.16 -0.04 2.12 1.96 1noaA1 VAL 19 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.64 1noaA1 VAL 19 HG23 -0.00 0.00 -0.21 -0.04 0.95 0.70 1noaA1 LYS 20 H -0.01 0.79 0.35 -0.55 8.42 9.00 1noaA1 LYS 20 HA -0.01 0.21 0.92 -0.75 4.32 4.69 1noaA1 LYS 20 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 1noaA1 LYS 20 HB3 -0.01 -0.00 0.21 -0.04 1.79 1.94 1noaA1 LYS 20 HG2 -0.01 0.00 -0.32 -0.04 1.46 1.08 1noaA1 LYS 20 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1noaA1 LYS 20 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 1noaA1 LYS 20 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1noaA1 LYS 20 HE2 -0.01 -0.02 -0.09 -0.04 2.99 2.83 1noaA1 LYS 20 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1noaA1 VAL 21 H -0.01 0.86 0.35 -0.55 8.24 8.90 1noaA1 VAL 21 HA -0.02 0.29 1.01 -0.75 4.13 4.65 1noaA1 VAL 21 HB -0.02 -0.06 -0.04 -0.04 2.12 1.95 1noaA1 VAL 21 HG13 -0.03 0.01 -0.23 -0.04 0.97 0.68 1noaA1 VAL 21 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.62 1noaA1 ALA 22 H -0.03 0.61 0.33 -0.55 8.40 8.76 1noaA1 ALA 22 HA -0.04 0.31 1.10 -0.75 4.34 4.96 1noaA1 ALA 22 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.36 1noaA1 GLY 23 H -0.07 0.60 0.39 -0.55 8.43 8.80 1noaA1 GLY 23 HA2 -0.08 0.34 1.09 -0.51 4.01 4.85 1noaA1 GLY 23 HA3 -0.14 -0.02 0.35 -0.51 4.01 3.69 1noaA1 ALA 24 H -0.07 0.66 0.39 -0.55 8.40 8.83 1noaA1 ALA 24 HA -0.06 0.14 0.73 -0.75 4.34 4.40 1noaA1 ALA 24 HB3 -0.03 0.01 0.02 -0.04 1.41 1.36 1noaA1 GLY 25 H -0.03 0.18 0.15 -0.55 8.43 8.17 1noaA1 GLY 25 HA2 -0.02 0.07 0.33 -0.51 4.01 3.88 1noaA1 GLY 25 HA3 -0.02 0.14 0.21 -0.51 4.01 3.83 1noaA1 LEU 26 H -0.07 0.45 -0.16 -0.55 8.37 8.04 1noaA1 LEU 26 HA -0.03 0.10 0.52 -0.75 4.35 4.18 1noaA1 LEU 26 HB2 -0.13 -0.06 -0.26 -0.04 1.64 1.15 1noaA1 LEU 26 HB3 -0.36 -0.07 -0.03 -0.04 1.64 1.14 1noaA1 LEU 26 HG -0.21 0.01 -0.32 -0.04 1.64 1.08 1noaA1 LEU 26 HD13 -0.50 -0.03 -0.27 -0.04 0.93 0.08 1noaA1 LEU 26 HD23 -0.41 0.01 -0.11 -0.04 0.89 0.34 1noaA1 GLN 27 H 0.30 0.09 0.05 -0.55 8.47 8.35 1noaA1 GLN 27 HA 0.06 0.14 0.56 -0.75 4.36 4.37 1noaA1 GLN 27 HB2 0.13 -0.08 0.10 -0.04 2.15 2.25 1noaA1 GLN 27 HB3 0.05 0.09 -0.05 -0.04 2.02 2.08 1noaA1 GLN 27 HG2 0.05 0.07 -0.01 -0.04 2.40 2.46 1noaA1 GLN 27 HG3 0.10 -0.02 0.01 -0.04 2.39 2.44 1noaA1 GLN 27 HE21 -0.04 -0.03 -0.00 -0.04 6.97 6.86 1noaA1 GLN 27 HE22 -0.01 -0.03 0.00 -0.04 7.69 7.61 1noaA1 ALA 28 H 0.03 0.17 0.12 -0.55 8.40 8.17 1noaA1 ALA 28 HA 0.04 0.04 0.20 -0.75 4.34 3.87 1noaA1 ALA 28 HB3 0.02 -0.00 0.04 -0.04 1.41 1.42 1noaA1 GLY 29 H 0.04 0.39 -0.07 -0.55 8.43 8.24 1noaA1 GLY 29 HA2 0.02 0.07 0.32 -0.51 4.01 3.91 1noaA1 GLY 29 HA3 0.02 0.01 0.39 -0.51 4.01 3.92 1noaA1 THR 30 H 0.09 0.37 -0.19 -0.55 8.28 7.99 1noaA1 THR 30 HA -0.03 0.12 0.80 -0.75 4.39 4.52 1noaA1 THR 30 HB 0.10 0.05 0.03 -0.04 4.32 4.45 1noaA1 THR 30 HG23 -0.29 0.02 -0.04 -0.04 1.22 0.87 1noaA1 ALA 31 H -0.09 0.11 0.20 -0.55 8.40 8.08 1noaA1 ALA 31 HA 0.02 0.15 0.60 -0.75 4.34 4.37 1noaA1 ALA 31 HB3 -0.05 0.00 0.07 -0.04 1.41 1.38 1noaA1 TYR 32 H 0.13 0.78 0.44 -0.55 8.29 9.09 1noaA1 TYR 32 HA -0.05 0.17 0.95 -0.75 4.56 4.87 1noaA1 TYR 32 HB2 -0.04 -0.03 -0.05 -0.04 3.06 2.90 1noaA1 TYR 32 HB3 -0.06 0.05 -0.16 -0.04 2.98 2.77 1noaA1 TYR 32 HD2 -0.04 0.03 -0.28 -0.04 7.15 6.83 1noaA1 TYR 32 HE2 -0.02 0.09 -0.06 -0.04 6.85 6.82 1noaA1 ASP 33 H -0.04 0.71 0.34 -0.55 8.40 8.86 1noaA1 ASP 33 HA -0.06 0.20 0.93 -0.75 4.63 4.95 1noaA1 ASP 33 HB2 -0.20 0.00 0.07 -0.04 2.71 2.54 1noaA1 ASP 33 HB3 -0.31 0.04 0.03 -0.04 2.70 2.42 1noaA1 VAL 34 H -0.12 0.76 0.29 -0.55 8.24 8.62 1noaA1 VAL 34 HA -0.10 0.36 0.98 -0.75 4.13 4.62 1noaA1 VAL 34 HB -0.03 -0.08 -0.02 -0.04 2.12 1.95 1noaA1 VAL 34 HG13 -0.03 0.01 -0.20 -0.04 0.97 0.71 1noaA1 VAL 34 HG23 -0.02 -0.00 -0.38 -0.04 0.95 0.51 1noaA1 GLY 35 H -0.13 0.59 0.30 -0.55 8.43 8.64 1noaA1 GLY 35 HA2 0.07 0.15 0.63 -0.51 4.01 4.35 1noaA1 GLY 35 HA3 -0.31 0.02 0.24 -0.51 4.01 3.44 1noaA1 GLN 36 H 0.12 0.19 0.16 -0.55 8.47 8.39 1noaA1 GLN 36 HA 0.00 0.37 0.99 -0.75 4.36 4.97 1noaA1 GLN 36 HB2 -0.01 0.02 0.00 -0.04 2.15 2.13 1noaA1 GLN 36 HB3 -0.20 -0.06 0.15 -0.04 2.02 1.87 1noaA1 GLN 36 HG2 -0.04 -0.00 -0.22 -0.04 2.40 2.10 1noaA1 GLN 36 HG3 0.08 0.09 -0.03 -0.04 2.39 2.49 1noaA1 GLN 36 HE21 0.29 0.44 0.02 -0.04 6.97 7.68 1noaA1 GLN 36 HE22 0.37 -0.03 -0.11 -0.04 7.69 7.88 1noaA1 CYS 37 H -0.00 0.69 0.36 -0.55 8.50 8.99 1noaA1 CYS 37 HA 0.03 0.16 0.94 -0.75 4.58 4.97 1noaA1 CYS 37 HB2 -0.19 -0.01 -0.19 -0.04 2.97 2.55 1noaA1 CYS 37 HB3 -0.22 -0.01 -0.14 -0.04 2.97 2.56 1noaA1 ALA 38 H -0.12 0.68 0.34 -0.55 8.40 8.76 1noaA1 ALA 38 HA -0.04 0.32 0.85 -0.75 4.34 4.71 1noaA1 ALA 38 HB3 -0.03 -0.01 -0.16 -0.04 1.41 1.16 1noaA1 TRP 39 H 0.13 0.33 0.18 -0.55 7.97 8.06 1noaA1 TRP 39 HA -0.12 0.14 0.73 -0.75 4.62 4.61 1noaA1 TRP 39 HB2 -0.04 -0.00 0.20 -0.04 3.23 3.34 1noaA1 TRP 39 HB3 -0.06 0.01 0.03 -0.04 3.23 3.17 1noaA1 TRP 39 HD1 -0.01 0.09 0.00 -0.04 7.22 7.27 1noaA1 TRP 39 HE1 0.01 0.01 -0.11 -0.04 10.20 10.06 1noaA1 TRP 39 HE3 -0.07 0.11 -0.04 -0.04 7.59 7.55 1noaA1 TRP 39 HZ2 0.02 0.02 -0.08 -0.04 7.44 7.35 1noaA1 TRP 39 HZ3 -0.04 -0.08 -0.28 -0.04 7.13 6.69 1noaA1 TRP 39 HH2 0.02 0.05 -0.08 -0.04 7.19 7.14 1noaA1 VAL 40 H -0.14 0.70 0.38 -0.55 8.24 8.63 1noaA1 VAL 40 HA -0.14 0.19 0.86 -0.75 4.13 4.28 1noaA1 VAL 40 HB -0.64 0.00 0.04 -0.04 2.12 1.48 1noaA1 VAL 40 HG13 -1.19 0.01 -0.23 -0.04 0.97 -0.48 1noaA1 VAL 40 HG23 -0.72 0.00 -0.22 -0.04 0.95 -0.02 1noaA1 ASP 41 H 0.09 0.38 0.22 -0.55 8.40 8.55 1noaA1 ASP 41 HA 0.07 0.12 0.47 -0.75 4.63 4.53 1noaA1 ASP 41 HB2 0.08 0.14 -0.31 -0.04 2.71 2.58 1noaA1 ASP 41 HB3 0.05 -0.01 -0.15 -0.04 2.70 2.55 1noaA1 THR 42 H 0.05 0.17 0.10 -0.55 8.28 8.05 1noaA1 THR 42 HA 0.00 0.02 0.44 -0.75 4.39 4.10 1noaA1 THR 42 HB 0.02 0.01 0.16 -0.04 4.32 4.48 1noaA1 THR 42 HG23 -0.01 0.01 -0.07 -0.04 1.22 1.11 1noaA1 GLY 43 H 0.04 0.12 0.25 -0.55 8.43 8.30 1noaA1 GLY 43 HA2 0.36 0.00 0.32 -0.51 4.01 4.18 1noaA1 GLY 43 HA3 0.15 0.06 0.39 -0.51 4.01 4.10 1noaA1 VAL 44 H 0.28 0.56 -0.26 -0.55 8.24 8.28 1noaA1 VAL 44 HA -0.11 0.19 0.98 -0.75 4.13 4.43 1noaA1 VAL 44 HB -0.01 -0.12 -0.05 -0.04 2.12 1.90 1noaA1 VAL 44 HG13 -0.17 -0.01 -0.20 -0.04 0.97 0.55 1noaA1 VAL 44 HG23 0.02 0.06 -0.25 -0.04 0.95 0.74 1noaA1 LEU 45 H -0.56 0.19 0.14 -0.55 8.37 7.59 1noaA1 LEU 45 HA -0.63 0.28 0.89 -0.75 4.35 4.14 1noaA1 LEU 45 HB2 -0.76 -0.02 0.07 -0.04 1.64 0.89 1noaA1 LEU 45 HB3 -0.47 0.02 -0.21 -0.04 1.64 0.94 1noaA1 LEU 45 HG -1.81 -0.05 -0.23 -0.04 1.64 -0.49 1noaA1 LEU 45 HD13 -0.32 0.01 -0.15 -0.04 0.93 0.43 1noaA1 LEU 45 HD23 -1.50 0.01 -0.34 -0.04 0.89 -0.99 1noaA1 ALA 46 H -0.39 0.75 0.34 -0.55 8.40 8.56 1noaA1 ALA 46 HA -0.18 0.20 0.63 -0.75 4.34 4.24 1noaA1 ALA 46 HB3 -0.49 -0.02 -0.06 -0.04 1.41 0.80 1noaA1 CYS 47 H 0.11 0.69 0.29 -0.55 8.50 9.04 1noaA1 CYS 47 HA 0.08 0.20 1.05 -0.75 4.58 5.15 1noaA1 CYS 47 HB2 0.27 0.04 -0.05 -0.04 2.97 3.19 1noaA1 CYS 47 HB3 0.34 -0.01 -0.02 -0.04 2.97 3.24 1noaA1 ASN 48 H -0.14 0.52 0.19 -0.55 8.53 8.56 1noaA1 ASN 48 HA -0.07 0.24 0.84 -0.75 4.76 5.02 1noaA1 ASN 48 HB2 -1.84 0.01 -0.08 -0.04 2.88 0.94 1noaA1 ASN 48 HB3 -0.56 0.03 0.23 -0.04 2.79 2.45 1noaA1 ASN 48 HD21 -0.09 0.04 -0.03 -0.04 7.03 6.90 1noaA1 ASN 48 HD22 -0.27 0.03 0.03 -0.04 7.74 7.49 1noaA1 PRO 49 HA -2.32 0.08 0.48 -0.51 4.44 2.16 1noaA1 PRO 49 HB2 -0.48 0.06 -0.01 -0.04 2.28 1.81 1noaA1 PRO 49 HB3 -0.65 0.05 0.05 -0.04 2.02 1.42 1noaA1 PRO 49 HG2 -0.55 0.03 0.06 -0.04 2.03 1.52 1noaA1 PRO 49 HG3 -0.32 0.07 0.01 -0.04 2.03 1.75 1noaA1 PRO 49 HD2 0.05 0.22 0.27 -0.04 3.68 4.18 1noaA1 PRO 49 HD3 -0.06 0.11 -0.34 -0.04 3.65 3.32 1noaA1 ALA 50 H -0.26 0.09 -0.24 -0.55 8.40 7.44 1noaA1 ALA 50 HA -0.16 0.09 0.37 -0.75 4.34 3.88 1noaA1 ALA 50 HB3 -0.07 -0.00 0.04 -0.04 1.41 1.34 1noaA1 ASP 51 H -0.19 0.28 -0.31 -0.55 8.40 7.64 1noaA1 ASP 51 HA -0.01 0.22 0.92 -0.75 4.63 5.00 1noaA1 ASP 51 HB2 -0.05 -0.03 0.08 -0.04 2.71 2.67 1noaA1 ASP 51 HB3 0.01 0.07 0.22 -0.04 2.70 2.96 1noaA1 PHE 52 H -0.08 0.30 -0.07 -0.55 8.34 7.94 1noaA1 PHE 52 HA -0.04 0.05 0.63 -0.75 4.62 4.50 1noaA1 PHE 52 HB2 -0.04 0.04 0.12 -0.04 3.15 3.24 1noaA1 PHE 52 HB3 -0.03 0.07 0.06 -0.04 3.06 3.12 1noaA1 PHE 52 HD2 -0.05 0.00 0.05 -0.04 7.28 7.24 1noaA1 PHE 52 HE2 -0.05 -0.05 -0.11 -0.04 7.38 7.13 1noaA1 PHE 52 HZ 0.01 -0.03 -0.18 -0.04 7.32 7.08 1noaA1 SER 53 H 0.06 0.53 0.45 -0.55 8.46 8.95 1noaA1 SER 53 HA 0.05 0.15 0.79 -0.75 4.49 4.72 1noaA1 SER 53 HB2 0.03 0.05 0.12 -0.04 3.95 4.11 1noaA1 SER 53 HB3 0.01 -0.06 0.10 -0.04 3.93 3.94 1noaA1 SER 54 H 0.02 0.33 0.30 -0.55 8.46 8.55 1noaA1 SER 54 HA 0.00 0.23 0.83 -0.75 4.49 4.80 1noaA1 SER 54 HB2 0.00 0.01 0.07 -0.04 3.95 4.00 1noaA1 SER 54 HB3 -0.00 0.04 -0.02 -0.04 3.93 3.91 1noaA1 VAL 55 H 0.05 0.67 0.37 -0.55 8.24 8.78 1noaA1 VAL 55 HA 0.02 0.10 0.64 -0.75 4.13 4.13 1noaA1 VAL 55 HB 0.01 0.09 -0.24 -0.04 2.12 1.94 1noaA1 VAL 55 HG13 0.01 -0.01 -0.29 -0.04 0.97 0.64 1noaA1 VAL 55 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1noaA1 THR 56 H 0.03 0.19 0.13 -0.55 8.28 8.08 1noaA1 THR 56 HA 0.09 0.23 0.85 -0.75 4.39 4.81 1noaA1 THR 56 HB 0.02 -0.03 0.04 -0.04 4.32 4.30 1noaA1 THR 56 HG23 0.03 0.04 -0.36 -0.04 1.22 0.88 1noaA1 ALA 57 H 0.18 0.62 0.13 -0.55 8.40 8.79 1noaA1 ALA 57 HA 0.00 0.16 0.37 -0.75 4.34 4.12 1noaA1 ALA 57 HB3 0.06 -0.01 -0.14 -0.04 1.41 1.27 1noaA1 ASP 58 H -0.00 0.61 0.31 -0.55 8.40 8.76 1noaA1 ASP 58 HA 0.01 0.20 0.60 -0.75 4.63 4.69 1noaA1 ASP 58 HB2 0.00 -0.07 0.23 -0.04 2.71 2.83 1noaA1 ASP 58 HB3 -0.00 0.15 0.16 -0.04 2.70 2.97 1noaA1 ALA 59 H 0.00 0.20 0.19 -0.55 8.40 8.24 1noaA1 ALA 59 HA 0.01 0.12 0.40 -0.75 4.34 4.11 1noaA1 ALA 59 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1noaA1 ASN 60 H -0.00 -0.02 -0.32 -0.55 8.53 7.64 1noaA1 ASN 60 HA -0.00 0.27 0.75 -0.75 4.76 5.02 1noaA1 ASN 60 HB2 -0.01 -0.07 -0.03 -0.04 2.88 2.73 1noaA1 ASN 60 HB3 -0.01 0.08 0.12 -0.04 2.79 2.94 1noaA1 ASN 60 HD21 -0.00 0.04 -0.01 -0.04 7.03 7.01 1noaA1 ASN 60 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 1noaA1 GLY 61 H 0.00 0.43 -0.40 -0.55 8.43 7.91 1noaA1 GLY 61 HA2 0.00 0.04 -0.04 -0.51 4.01 3.50 1noaA1 GLY 61 HA3 -0.01 0.23 0.36 -0.51 4.01 4.08 1noaA1 SER 62 H -0.02 -0.08 -0.14 -0.55 8.46 7.67 1noaA1 SER 62 HA -0.06 0.40 0.96 -0.75 4.49 5.04 1noaA1 SER 62 HB2 -0.02 -0.14 -0.01 -0.04 3.95 3.75 1noaA1 SER 62 HB3 -0.03 0.07 0.03 -0.04 3.93 3.96 1noaA1 ALA 63 H -0.06 0.61 0.34 -0.55 8.40 8.74 1noaA1 ALA 63 HA -0.03 0.09 0.62 -0.75 4.34 4.26 1noaA1 ALA 63 HB3 -0.07 0.01 -0.23 -0.04 1.41 1.08 1noaA1 SER 64 H -0.02 0.28 0.17 -0.55 8.46 8.35 1noaA1 SER 64 HA -0.03 0.33 1.01 -0.75 4.49 5.05 1noaA1 SER 64 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 1noaA1 SER 64 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1noaA1 THR 65 H -0.02 0.70 0.36 -0.55 8.28 8.77 1noaA1 THR 65 HA -0.00 0.10 0.61 -0.75 4.39 4.34 1noaA1 THR 65 HB -0.00 0.01 -0.12 -0.04 4.32 4.16 1noaA1 THR 65 HG23 -0.01 0.01 -0.23 -0.04 1.22 0.95 1noaA1 SER 66 H 0.00 0.15 0.22 -0.55 8.46 8.29 1noaA1 SER 66 HA -0.00 0.31 1.03 -0.75 4.49 5.07 1noaA1 SER 66 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 1noaA1 SER 66 HB3 0.01 0.02 -0.01 -0.04 3.93 3.91 1noaA1 LEU 67 H 0.01 0.59 0.31 -0.55 8.37 8.73 1noaA1 LEU 67 HA 0.02 0.19 0.72 -0.75 4.35 4.52 1noaA1 LEU 67 HB2 0.01 0.00 -0.23 -0.04 1.64 1.38 1noaA1 LEU 67 HB3 0.01 -0.05 -0.10 -0.04 1.64 1.46 1noaA1 LEU 67 HG 0.03 0.14 -0.37 -0.04 1.64 1.41 1noaA1 LEU 67 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.91 1noaA1 LEU 67 HD23 0.02 -0.05 -0.27 -0.04 0.89 0.55 1noaA1 THR 68 H 0.03 0.26 0.12 -0.55 8.28 8.15 1noaA1 THR 68 HA 0.04 0.24 0.78 -0.75 4.39 4.69 1noaA1 THR 68 HB 0.03 -0.01 0.13 -0.04 4.32 4.42 1noaA1 THR 68 HG23 0.04 0.03 -0.15 -0.04 1.22 1.10 1noaA1 VAL 69 H 0.08 0.73 0.23 -0.55 8.24 8.73 1noaA1 VAL 69 HA 0.10 0.13 0.75 -0.75 4.13 4.35 1noaA1 VAL 69 HB 0.37 -0.02 -0.08 -0.04 2.12 2.34 1noaA1 VAL 69 HG13 0.05 0.02 -0.22 -0.04 0.97 0.78 1noaA1 VAL 69 HG23 0.11 0.06 -0.12 -0.04 0.95 0.96 1noaA1 ARG 70 H 0.17 0.24 0.08 -0.55 8.46 8.40 1noaA1 ARG 70 HA 0.08 0.02 1.01 -0.75 4.34 4.70 1noaA1 ARG 70 HB2 0.16 -0.02 -0.12 -0.04 1.90 1.88 1noaA1 ARG 70 HB3 0.09 0.18 0.00 -0.04 1.80 2.04 1noaA1 ARG 70 HG2 0.03 0.03 -0.26 -0.04 1.67 1.42 1noaA1 ARG 70 HG3 0.05 -0.00 -0.06 -0.04 1.67 1.61 1noaA1 ARG 70 HD2 0.05 -0.00 -0.00 -0.04 3.22 3.22 1noaA1 ARG 70 HD3 0.06 0.02 -0.10 -0.04 3.22 3.16 1noaA1 ARG 71 H -0.16 0.09 0.15 -0.55 8.46 7.98 1noaA1 ARG 71 HA -1.70 0.09 0.38 -0.75 4.34 2.35 1noaA1 ARG 71 HB2 -0.27 -0.02 0.04 -0.04 1.90 1.62 1noaA1 ARG 71 HB3 -0.18 0.01 0.11 -0.04 1.80 1.70 1noaA1 ARG 71 HG2 -0.17 -0.03 -0.11 -0.04 1.67 1.33 1noaA1 ARG 71 HG3 -0.39 -0.05 -0.00 -0.04 1.67 1.18 1noaA1 ARG 71 HD2 0.06 0.10 -0.01 -0.04 3.22 3.33 1noaA1 ARG 71 HD3 -0.02 -0.03 0.02 -0.04 3.22 3.15 1noaA1 SER 72 H -0.07 0.17 0.02 -0.55 8.46 8.03 1noaA1 SER 72 HA -0.17 0.35 0.79 -0.75 4.49 4.70 1noaA1 SER 72 HB2 -0.12 0.11 0.09 -0.04 3.95 3.98 1noaA1 SER 72 HB3 -0.11 -0.08 -0.09 -0.04 3.93 3.61 1noaA1 PHE 73 H -0.42 0.61 0.30 -0.55 8.34 8.28 1noaA1 PHE 73 HA 0.01 0.08 0.51 -0.75 4.62 4.47 1noaA1 PHE 73 HB2 0.03 0.02 0.00 -0.04 3.15 3.17 1noaA1 PHE 73 HB3 0.00 0.08 -0.22 -0.04 3.06 2.87 1noaA1 PHE 73 HD2 0.02 0.11 -0.63 -0.04 7.28 6.74 1noaA1 PHE 73 HE2 0.00 0.01 -0.38 -0.04 7.38 6.97 1noaA1 PHE 73 HZ -0.03 0.01 -0.29 -0.04 7.32 6.97 1noaA1 GLU 74 H 0.23 0.16 0.10 -0.55 8.60 8.55 1noaA1 GLU 74 HA 0.01 0.06 0.52 -0.75 4.29 4.14 1noaA1 GLU 74 HB2 0.09 -0.02 0.07 -0.04 2.09 2.18 1noaA1 GLU 74 HB3 0.26 0.00 0.17 -0.04 1.99 2.38 1noaA1 GLU 74 HG2 -0.27 0.07 -0.16 -0.04 2.34 1.93 1noaA1 GLU 74 HG3 -0.08 -0.05 -0.07 -0.04 2.34 2.09 1noaA1 GLY 75 H 0.04 0.78 0.36 -0.55 8.43 9.07 1noaA1 GLY 75 HA2 0.44 0.28 0.45 -0.51 4.01 4.66 1noaA1 GLY 75 HA3 0.14 -0.01 0.24 -0.51 4.01 3.88 1noaA1 PHE 76 H 0.32 0.51 0.40 -0.55 8.34 9.02 1noaA1 PHE 76 HA 0.12 0.18 1.05 -0.75 4.62 5.21 1noaA1 PHE 76 HB2 0.03 -0.02 0.09 -0.04 3.15 3.21 1noaA1 PHE 76 HB3 0.06 0.09 -0.07 -0.04 3.06 3.09 1noaA1 PHE 76 HD2 0.05 0.16 -0.17 -0.04 7.28 7.28 1noaA1 PHE 76 HE2 0.03 -0.00 -0.04 -0.04 7.38 7.33 1noaA1 PHE 76 HZ 0.02 -0.03 -0.04 -0.04 7.32 7.23 1noaA1 LEU 77 H 0.15 0.63 0.22 -0.55 8.37 8.83 1noaA1 LEU 77 HA -0.07 0.30 0.75 -0.75 4.35 4.57 1noaA1 LEU 77 HB2 0.09 -0.12 0.08 -0.04 1.64 1.65 1noaA1 LEU 77 HB3 -0.01 -0.05 0.16 -0.04 1.64 1.70 1noaA1 LEU 77 HG 0.14 0.06 -0.06 -0.04 1.64 1.74 1noaA1 LEU 77 HD13 0.12 0.00 -0.05 -0.04 0.93 0.96 1noaA1 LEU 77 HD23 -0.16 0.01 -0.13 -0.04 0.89 0.57 1noaA1 PHE 78 H -0.14 0.21 0.20 -0.55 8.34 8.05 1noaA1 PHE 78 HA 0.06 0.13 0.37 -0.75 4.62 4.43 1noaA1 PHE 78 HB2 0.03 -0.04 0.11 -0.04 3.15 3.20 1noaA1 PHE 78 HB3 0.03 0.06 -0.01 -0.04 3.06 3.10 1noaA1 PHE 78 HD2 0.03 0.00 -0.01 -0.04 7.28 7.26 1noaA1 PHE 78 HE2 -0.02 0.02 -0.05 -0.04 7.38 7.29 1noaA1 PHE 78 HZ -0.09 0.02 -0.06 -0.04 7.32 7.15 1noaA1 ASP 79 H 0.16 0.01 -0.23 -0.55 8.40 7.79 1noaA1 ASP 79 HA 0.11 0.19 0.57 -0.75 4.63 4.75 1noaA1 ASP 79 HB2 0.08 0.06 0.12 -0.04 2.71 2.93 1noaA1 ASP 79 HB3 0.10 0.01 0.06 -0.04 2.70 2.83 1noaA1 GLY 80 H 0.18 0.54 -0.52 -0.55 8.43 8.08 1noaA1 GLY 80 HA2 0.18 0.06 0.22 -0.51 4.01 3.96 1noaA1 GLY 80 HA3 0.12 0.14 0.51 -0.51 4.01 4.27 1noaA1 THR 81 H 0.14 -0.05 -0.33 -0.55 8.28 7.49 1noaA1 THR 81 HA 0.11 0.11 0.47 -0.75 4.39 4.32 1noaA1 THR 81 HB 0.10 -0.16 0.02 -0.04 4.32 4.25 1noaA1 THR 81 HG23 0.06 0.01 -0.32 -0.04 1.22 0.92 1noaA1 ARG 82 H 0.02 0.15 0.18 -0.55 8.46 8.26 1noaA1 ARG 82 HA -0.80 0.13 0.59 -0.75 4.34 3.51 1noaA1 ARG 82 HB2 -0.21 0.04 0.09 -0.04 1.90 1.77 1noaA1 ARG 82 HB3 -0.10 -0.02 0.16 -0.04 1.80 1.79 1noaA1 ARG 82 HG2 -0.24 -0.01 -0.39 -0.04 1.67 0.98 1noaA1 ARG 82 HG3 -0.56 0.03 -0.02 -0.04 1.67 1.08 1noaA1 ARG 82 HD2 -0.06 0.02 -0.02 -0.04 3.22 3.11 1noaA1 ARG 82 HD3 -0.10 0.01 -0.05 -0.04 3.22 3.04 1noaA1 TRP 83 H -0.09 0.71 0.37 -0.55 7.97 8.42 1noaA1 TRP 83 HA -0.11 0.10 0.61 -0.75 4.62 4.46 1noaA1 TRP 83 HB2 -0.10 -0.08 -0.10 -0.04 3.23 2.91 1noaA1 TRP 83 HB3 -0.14 0.03 -0.07 -0.04 3.23 3.02 1noaA1 TRP 83 HD1 -0.05 -0.03 -0.07 -0.04 7.22 7.03 1noaA1 TRP 83 HE1 -0.03 0.01 -0.07 -0.04 10.20 10.07 1noaA1 TRP 83 HE3 -0.14 0.12 -0.47 -0.04 7.59 7.06 1noaA1 TRP 83 HZ2 -0.03 0.05 -0.02 -0.04 7.44 7.40 1noaA1 TRP 83 HZ3 -0.13 0.13 -0.31 -0.04 7.13 6.79 1noaA1 TRP 83 HH2 -0.05 0.01 -0.05 -0.04 7.19 7.06 1noaA1 GLY 84 H -0.03 0.27 0.19 -0.55 8.43 8.31 1noaA1 GLY 84 HA2 -0.18 0.01 0.28 -0.51 4.01 3.61 1noaA1 GLY 84 HA3 -0.40 0.24 0.75 -0.51 4.01 4.09 1noaA1 THR 85 H -0.12 0.15 0.13 -0.55 8.28 7.89 1noaA1 THR 85 HA -0.06 0.15 0.60 -0.75 4.39 4.33 1noaA1 THR 85 HB -0.06 0.01 0.08 -0.04 4.32 4.31 1noaA1 THR 85 HG23 -0.07 -0.01 -0.23 -0.04 1.22 0.86 1noaA1 VAL 86 H -0.33 0.87 0.42 -0.55 8.24 8.64 1noaA1 VAL 86 HA -0.03 0.20 0.93 -0.75 4.13 4.47 1noaA1 VAL 86 HB -1.56 -0.03 0.04 -0.04 2.12 0.53 1noaA1 VAL 86 HG13 -0.27 -0.01 -0.33 -0.04 0.97 0.33 1noaA1 VAL 86 HG23 -0.24 0.03 -0.14 -0.04 0.95 0.56 1noaA1 ASP 87 H -0.07 0.27 0.05 -0.55 8.40 8.10 1noaA1 ASP 87 HA -0.14 0.21 0.93 -0.75 4.63 4.88 1noaA1 ASP 87 HB2 -0.05 0.06 -0.01 -0.04 2.71 2.66 1noaA1 ASP 87 HB3 -0.03 0.02 0.14 -0.04 2.70 2.80 1noaA1 CYS 88 H -0.14 0.85 0.26 -0.55 8.50 8.92 1noaA1 CYS 88 HA 0.05 0.10 0.41 -0.75 4.58 4.38 1noaA1 CYS 88 HB2 -0.28 0.05 0.11 -0.04 2.97 2.81 1noaA1 CYS 88 HB3 0.31 -0.02 0.13 -0.04 2.97 3.35 1noaA1 THR 89 H -0.02 0.03 -0.46 -0.55 8.28 7.29 1noaA1 THR 89 HA 0.09 0.12 0.79 -0.75 4.39 4.64 1noaA1 THR 89 HB 0.05 0.02 0.10 -0.04 4.32 4.45 1noaA1 THR 89 HG23 0.06 -0.02 -0.11 -0.04 1.22 1.11 1noaA1 THR 90 H 0.02 0.39 -0.08 -0.55 8.28 8.06 1noaA1 THR 90 HA 0.03 0.26 1.07 -0.75 4.39 5.00 1noaA1 THR 90 HB 0.03 0.01 0.20 -0.04 4.32 4.51 1noaA1 THR 90 HG23 0.01 -0.02 -0.15 -0.04 1.22 1.02 1noaA1 ALA 91 H 0.04 0.30 0.01 -0.55 8.40 8.21 1noaA1 ALA 91 HA 0.05 0.14 0.60 -0.75 4.34 4.37 1noaA1 ALA 91 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.28 1noaA1 ALA 92 H 0.09 0.19 0.09 -0.55 8.40 8.22 1noaA1 ALA 92 HA 0.11 0.17 0.73 -0.75 4.34 4.60 1noaA1 ALA 92 HB3 0.13 0.01 0.13 -0.04 1.41 1.64 1noaA1 CYS 93 H 0.14 0.30 0.26 -0.55 8.50 8.65 1noaA1 CYS 93 HA 0.12 0.23 0.89 -0.75 4.58 5.07 1noaA1 CYS 93 HB2 0.27 0.03 0.09 -0.04 2.97 3.32 1noaA1 CYS 93 HB3 0.24 0.02 0.00 -0.04 2.97 3.20 1noaA1 GLN 94 H 0.08 0.68 0.42 -0.55 8.47 9.11 1noaA1 GLN 94 HA 0.08 0.26 0.81 -0.75 4.36 4.76 1noaA1 GLN 94 HB2 0.10 -0.04 -0.23 -0.04 2.15 1.94 1noaA1 GLN 94 HB3 0.15 0.00 -0.36 -0.04 2.02 1.77 1noaA1 GLN 94 HG2 0.01 0.06 -0.15 -0.04 2.40 2.28 1noaA1 GLN 94 HG3 -0.00 -0.06 -0.31 -0.04 2.39 1.98 1noaA1 GLN 94 HE21 0.13 0.00 -0.16 -0.04 6.97 6.91 1noaA1 GLN 94 HE22 -0.05 -0.02 -0.27 -0.04 7.69 7.31 1noaA1 VAL 95 H 0.04 0.59 0.30 -0.55 8.24 8.62 1noaA1 VAL 95 HA 0.01 0.31 0.94 -0.75 4.13 4.63 1noaA1 VAL 95 HB 0.01 0.01 0.06 -0.04 2.12 2.16 1noaA1 VAL 95 HG13 -0.01 0.00 -0.19 -0.04 0.97 0.74 1noaA1 VAL 95 HG23 0.03 -0.02 -0.22 -0.04 0.95 0.70 1noaA1 GLY 96 H -0.03 0.59 0.29 -0.55 8.43 8.73 1noaA1 GLY 96 HA2 -0.00 0.16 0.61 -0.51 4.01 4.27 1noaA1 GLY 96 HA3 -0.00 0.04 0.19 -0.51 4.01 3.73 1noaA1 LEU 97 H -0.01 0.33 0.08 -0.55 8.37 8.22 1noaA1 LEU 97 HA -0.03 0.38 1.08 -0.75 4.35 5.02 1noaA1 LEU 97 HB2 -0.06 -0.02 -0.05 -0.04 1.64 1.47 1noaA1 LEU 97 HB3 0.02 -0.01 -0.14 -0.04 1.64 1.46 1noaA1 LEU 97 HG -0.05 0.01 -0.31 -0.04 1.64 1.25 1noaA1 LEU 97 HD13 -0.08 -0.01 -0.22 -0.04 0.93 0.58 1noaA1 LEU 97 HD23 -0.13 -0.01 -0.28 -0.04 0.89 0.43 1noaA1 SER 98 H 0.05 0.60 0.30 -0.55 8.46 8.85 1noaA1 SER 98 HA 0.14 0.30 0.56 -0.75 4.49 4.74 1noaA1 SER 98 HB2 -0.03 -0.12 -0.28 -0.04 3.95 3.47 1noaA1 SER 98 HB3 -0.01 0.10 -0.38 -0.04 3.93 3.61 1noaA1 ASP 99 H -0.05 0.65 0.26 -0.55 8.40 8.71 1noaA1 ASP 99 HA -0.48 0.31 0.72 -0.75 4.63 4.42 1noaA1 ASP 99 HB2 -0.45 -0.02 0.22 -0.04 2.71 2.42 1noaA1 ASP 99 HB3 -0.83 0.07 0.10 -0.04 2.70 2.00 1noaA1 ALA 100 H -0.21 0.21 0.21 -0.55 8.40 8.07 1noaA1 ALA 100 HA -0.12 0.14 0.33 -0.75 4.34 3.94 1noaA1 ALA 100 HB3 -0.10 0.02 0.12 -0.04 1.41 1.41 1noaA1 ALA 101 H -0.11 -0.03 -0.40 -0.55 8.40 7.31 1noaA1 ALA 101 HA -0.07 0.21 0.69 -0.75 4.34 4.41 1noaA1 ALA 101 HB3 -0.05 -0.00 0.05 -0.04 1.41 1.36 1noaA1 GLY 102 H -0.11 0.56 -0.24 -0.55 8.43 8.09 1noaA1 GLY 102 HA2 -0.12 0.07 0.21 -0.51 4.01 3.66 1noaA1 GLY 102 HA3 -0.11 0.11 0.46 -0.51 4.01 3.96 1noaA1 ASN 103 H -0.04 -0.10 -0.24 -0.55 8.53 7.60 1noaA1 ASN 103 HA 0.03 0.24 0.77 -0.75 4.76 5.04 1noaA1 ASN 103 HB2 0.00 -0.11 0.02 -0.04 2.88 2.75 1noaA1 ASN 103 HB3 0.03 0.06 0.03 -0.04 2.79 2.87 1noaA1 ASN 103 HD21 -0.00 0.04 -0.04 -0.04 7.03 6.98 1noaA1 ASN 103 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 1noaA1 GLY 104 H 0.06 0.28 0.22 -0.55 8.43 8.44 1noaA1 GLY 104 HA2 0.12 -0.05 0.32 -0.51 4.01 3.89 1noaA1 GLY 104 HA3 0.11 0.26 0.48 -0.51 4.01 4.35 1noaA1 PRO 105 HA 0.02 0.11 0.39 -0.51 4.44 4.45 1noaA1 PRO 105 HB2 -0.01 0.14 -0.13 -0.04 2.28 2.25 1noaA1 PRO 105 HB3 -0.02 0.06 -0.49 -0.04 2.02 1.52 1noaA1 PRO 105 HG2 -0.04 -0.01 -0.12 -0.04 2.03 1.82 1noaA1 PRO 105 HG3 -0.08 0.08 -0.20 -0.04 2.03 1.79 1noaA1 PRO 105 HD2 -0.00 0.22 0.12 -0.04 3.68 3.97 1noaA1 PRO 105 HD3 -0.04 0.07 0.07 -0.04 3.65 3.70 1noaA1 GLU 106 H 0.03 0.10 0.18 -0.55 8.60 8.36 1noaA1 GLU 106 HA 0.08 0.03 0.50 -0.75 4.29 4.14 1noaA1 GLU 106 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1noaA1 GLU 106 HB3 0.05 0.05 0.09 -0.04 1.99 2.15 1noaA1 GLU 106 HG2 0.05 0.00 0.08 -0.04 2.34 2.43 1noaA1 GLU 106 HG3 0.03 -0.00 0.14 -0.04 2.34 2.47 1noaA1 GLY 107 H 0.13 0.02 0.11 -0.55 8.43 8.15 1noaA1 GLY 107 HA2 0.05 0.17 0.54 -0.51 4.01 4.26 1noaA1 GLY 107 HA3 0.10 -0.07 0.17 -0.51 4.01 3.70 1noaA1 VAL 108 H 0.04 0.71 0.31 -0.55 8.24 8.75 1noaA1 VAL 108 HA 0.04 0.12 0.87 -0.75 4.13 4.41 1noaA1 VAL 108 HB 0.01 -0.05 0.11 -0.04 2.12 2.15 1noaA1 VAL 108 HG13 0.00 0.02 -0.05 -0.04 0.97 0.90 1noaA1 VAL 108 HG23 0.01 0.01 -0.19 -0.04 0.95 0.73 1noaA1 ALA 109 H 0.04 0.12 0.16 -0.55 8.40 8.19 1noaA1 ALA 109 HA 0.08 0.19 0.60 -0.75 4.34 4.46 1noaA1 ALA 109 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 1noaA1 ILE 110 H 0.06 0.50 0.34 -0.55 8.25 8.61 1noaA1 ILE 110 HA -0.04 0.36 0.97 -0.75 4.18 4.72 1noaA1 ILE 110 HB -0.19 -0.02 -0.01 -0.04 1.89 1.63 1noaA1 ILE 110 HG12 0.08 0.02 -0.24 -0.04 1.49 1.32 1noaA1 ILE 110 HG13 0.11 -0.03 -0.25 -0.04 1.21 1.00 1noaA1 ILE 110 HG23 -0.02 0.02 -0.18 -0.04 0.93 0.71 1noaA1 ILE 110 HD13 0.08 -0.02 -0.23 -0.04 0.88 0.68 1noaA1 SER 111 H -0.15 0.55 0.32 -0.55 8.46 8.65 1noaA1 SER 111 HA 0.07 0.23 0.94 -0.75 4.49 4.98 1noaA1 SER 111 HB2 0.01 0.13 -0.07 -0.04 3.95 3.98 1noaA1 SER 111 HB3 -0.03 -0.09 0.16 -0.04 3.93 3.93 1noaA1 PHE 112 H 0.26 0.26 0.10 -0.55 8.34 8.41 1noaA1 PHE 112 HA 0.03 0.20 0.62 -0.75 4.62 4.71 1noaA1 PHE 112 HB2 0.04 0.01 -0.09 -0.04 3.15 3.07 1noaA1 PHE 112 HB3 0.03 0.03 0.02 -0.04 3.06 3.10 1noaA1 PHE 112 HD2 0.05 0.06 -0.39 -0.04 7.28 6.96 1noaA1 PHE 112 HE2 0.07 0.05 -0.42 -0.04 7.38 7.04 1noaA1 PHE 112 HZ 0.06 -0.05 -0.35 -0.04 7.32 6.94 1noaA1 ASN 113 H 0.09 0.04 -0.11 -0.55 8.53 8.00 1noaA1 ASN 113 HA 0.08 0.16 0.39 -0.75 4.76 4.63 1noaA1 ASN 113 HB2 0.05 -0.02 0.09 -0.04 2.88 2.95 1noaA1 ASN 113 HB3 0.04 0.05 0.08 -0.04 2.79 2.92 1noaA1 ASN 113 HD21 0.06 0.12 0.09 -0.04 7.03 7.26 1noaA1 ASN 113 HD22 0.05 -0.01 0.07 -0.04 7.74 7.81