============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 14 0.840 -3.328 0.530 8.106 -99.200 -91.000 PHE 34 1.000 -2.449 -10.975 4.953 -99.200 -91.000 PHE 42 1.000 0.721 1.978 -1.507 -99.200 -91.000 TRP 53 1.040 -0.235 6.440 -8.469 -99.200 -91.000 TRP6 53 1.020 0.289 6.212 -6.181 -99.200 -91.000 TYR 76 0.840 0.861 11.320 -4.398 -99.200 -91.000 TYR 88 0.840 -8.164 6.395 0.809 -99.200 -91.000 PHE 89 1.000 -2.110 0.368 1.858 -99.200 -91.000 TYR 90 0.840 -6.354 -2.925 -4.777 -99.200 -91.000 PHE 104 1.000 0.664 4.515 4.048 -99.200 -91.000 PHE 106 1.000 2.119 7.691 0.009 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrpA16 GLY 1 HA2 -0.00 -0.08 0.20 -0.51 4.01 3.62 2yrpA16 GLY 1 HA3 -0.00 -0.03 0.11 -0.51 4.01 3.58 2yrpA16 SER 2 H -0.00 0.15 0.06 -0.55 8.46 8.11 2yrpA16 SER 2 HA -0.01 0.12 0.89 -0.75 4.49 4.74 2yrpA16 SER 2 HB2 -0.00 -0.01 0.13 -0.04 3.95 4.03 2yrpA16 SER 2 HB3 -0.00 0.03 -0.05 -0.04 3.93 3.86 2yrpA16 SER 3 H -0.01 0.09 0.07 -0.55 8.46 8.06 2yrpA16 SER 3 HA -0.00 0.23 0.91 -0.75 4.49 4.88 2yrpA16 SER 3 HB2 -0.00 -0.07 0.08 -0.04 3.95 3.91 2yrpA16 SER 3 HB3 -0.00 0.02 -0.04 -0.04 3.93 3.86 2yrpA16 GLY 4 H -0.01 -0.00 0.01 -0.55 8.43 7.89 2yrpA16 GLY 4 HA2 -0.00 0.17 0.58 -0.51 4.01 4.25 2yrpA16 GLY 4 HA3 -0.00 0.03 0.34 -0.51 4.01 3.86 2yrpA16 SER 5 H -0.01 0.18 0.08 -0.55 8.46 8.17 2yrpA16 SER 5 HA -0.01 0.04 0.55 -0.75 4.49 4.32 2yrpA16 SER 5 HB2 -0.01 0.08 0.02 -0.04 3.95 4.00 2yrpA16 SER 5 HB3 -0.01 0.18 -0.06 -0.04 3.93 4.00 2yrpA16 SER 6 H -0.01 0.15 0.16 -0.55 8.46 8.21 2yrpA16 SER 6 HA -0.01 0.08 0.64 -0.75 4.49 4.45 2yrpA16 SER 6 HB2 -0.01 0.04 0.17 -0.04 3.95 4.11 2yrpA16 SER 6 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2yrpA16 GLY 7 H -0.01 0.12 0.14 -0.55 8.43 8.13 2yrpA16 GLY 7 HA2 -0.02 0.21 0.68 -0.51 4.01 4.37 2yrpA16 GLY 7 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 2yrpA16 LEU 8 H -0.02 0.09 -0.60 -0.55 8.37 7.29 2yrpA16 LEU 8 HA 0.00 0.13 0.60 -0.75 4.35 4.33 2yrpA16 LEU 8 HB2 -0.02 -0.03 -0.00 -0.04 1.64 1.55 2yrpA16 LEU 8 HB3 -0.00 0.17 0.01 -0.04 1.64 1.77 2yrpA16 LEU 8 HG -0.01 -0.20 -0.06 -0.04 1.64 1.34 2yrpA16 LEU 8 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 2yrpA16 LEU 8 HD23 -0.00 0.03 0.03 -0.04 0.89 0.91 2yrpA16 PRO 9 HA -0.10 0.30 0.49 -0.51 4.44 4.62 2yrpA16 PRO 9 HB2 0.23 -0.02 -0.11 -0.04 2.28 2.34 2yrpA16 PRO 9 HB3 0.19 0.06 0.05 -0.04 2.02 2.27 2yrpA16 PRO 9 HG2 0.08 -0.03 -0.10 -0.04 2.03 1.94 2yrpA16 PRO 9 HG3 0.10 0.04 -0.05 -0.04 2.03 2.08 2yrpA16 PRO 9 HD2 0.02 0.05 0.05 -0.04 3.68 3.77 2yrpA16 PRO 9 HD3 0.04 0.20 0.14 -0.04 3.65 3.99 2yrpA16 GLN 10 H -0.33 0.59 0.29 -0.55 8.47 8.47 2yrpA16 GLN 10 HA -0.00 0.20 0.91 -0.75 4.36 4.71 2yrpA16 GLN 10 HB2 -0.08 0.10 -0.05 -0.04 2.15 2.07 2yrpA16 GLN 10 HB3 -0.16 -0.16 0.09 -0.04 2.02 1.74 2yrpA16 GLN 10 HG2 -0.00 -0.05 -0.18 -0.04 2.40 2.12 2yrpA16 GLN 10 HG3 -0.01 0.05 0.00 -0.04 2.39 2.39 2yrpA16 GLN 10 HE21 0.01 0.02 -0.11 -0.04 6.97 6.85 2yrpA16 GLN 10 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 2yrpA16 VAL 11 H 0.07 0.20 0.04 -0.55 8.24 8.00 2yrpA16 VAL 11 HA 0.26 0.29 0.98 -0.75 4.13 4.90 2yrpA16 VAL 11 HB 0.13 -0.00 0.09 -0.04 2.12 2.30 2yrpA16 VAL 11 HG13 0.24 -0.01 -0.25 -0.04 0.97 0.91 2yrpA16 VAL 11 HG23 0.21 0.04 -0.35 -0.04 0.95 0.81 2yrpA16 GLU 12 H 0.12 0.16 0.05 -0.55 8.60 8.38 2yrpA16 GLU 12 HA 0.06 0.02 0.37 -0.75 4.29 3.99 2yrpA16 GLU 12 HB2 0.06 -0.04 -0.05 -0.04 2.09 2.03 2yrpA16 GLU 12 HB3 0.08 -0.06 -0.01 -0.04 1.99 1.96 2yrpA16 GLU 12 HG2 0.03 0.02 -0.08 -0.04 2.34 2.27 2yrpA16 GLU 12 HG3 0.03 -0.02 -0.01 -0.04 2.34 2.30 2yrpA16 ALA 13 H 0.13 0.24 0.06 -0.55 8.40 8.28 2yrpA16 ALA 13 HA 0.03 0.19 0.63 -0.75 4.34 4.44 2yrpA16 ALA 13 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 2yrpA16 TYR 14 H -0.36 0.24 0.14 -0.55 8.29 7.76 2yrpA16 TYR 14 HA 0.11 0.17 0.97 -0.75 4.56 5.05 2yrpA16 TYR 14 HB2 0.22 0.07 -0.08 -0.04 3.06 3.22 2yrpA16 TYR 14 HB3 0.17 0.02 -0.12 -0.04 2.98 3.01 2yrpA16 TYR 14 HD2 0.22 0.00 -0.21 -0.04 7.15 7.12 2yrpA16 TYR 14 HE2 0.12 0.10 0.04 -0.04 6.85 7.06 2yrpA16 SER 15 H 0.18 0.50 0.21 -0.55 8.46 8.80 2yrpA16 SER 15 HA 0.15 -0.11 0.32 -0.75 4.49 4.10 2yrpA16 SER 15 HB2 -0.00 0.10 -0.12 -0.04 3.95 3.89 2yrpA16 SER 15 HB3 0.04 -0.00 -0.06 -0.04 3.93 3.87 2yrpA16 PRO 16 HA 0.08 0.05 0.43 -0.51 4.44 4.49 2yrpA16 PRO 16 HB2 0.09 0.11 0.05 -0.04 2.28 2.49 2yrpA16 PRO 16 HB3 0.06 0.04 0.15 -0.04 2.02 2.24 2yrpA16 PRO 16 HG2 0.17 -0.02 0.04 -0.04 2.03 2.18 2yrpA16 PRO 16 HG3 0.09 0.04 0.12 -0.04 2.03 2.24 2yrpA16 PRO 16 HD2 0.12 0.08 0.43 -0.04 3.68 4.27 2yrpA16 PRO 16 HD3 0.08 0.11 0.30 -0.04 3.65 4.09 2yrpA16 SER 17 H 0.05 0.16 0.16 -0.55 8.46 8.28 2yrpA16 SER 17 HA 0.49 0.17 0.57 -0.75 4.49 4.97 2yrpA16 SER 17 HB2 0.21 0.08 0.25 -0.04 3.95 4.45 2yrpA16 SER 17 HB3 -0.01 0.18 0.18 -0.04 3.93 4.23 2yrpA16 ALA 18 H 0.01 0.10 -0.78 -0.55 8.40 7.18 2yrpA16 ALA 18 HA -0.77 0.11 0.52 -0.75 4.34 3.44 2yrpA16 ALA 18 HB3 -0.17 0.01 -0.09 -0.04 1.41 1.12 2yrpA16 CYS 19 H 0.16 0.29 0.16 -0.55 8.50 8.56 2yrpA16 CYS 19 HA 0.13 0.19 0.81 -0.75 4.58 4.95 2yrpA16 CYS 19 HB2 0.33 0.03 -0.22 -0.04 2.97 3.07 2yrpA16 CYS 19 HB3 0.40 0.05 -0.10 -0.04 2.97 3.27 2yrpA16 SER 20 H 0.09 0.15 0.14 -0.55 8.46 8.30 2yrpA16 SER 20 HA 0.08 0.27 0.67 -0.75 4.49 4.77 2yrpA16 SER 20 HB2 0.03 -0.01 0.15 -0.04 3.95 4.07 2yrpA16 SER 20 HB3 0.03 -0.00 0.06 -0.04 3.93 3.97 2yrpA16 VAL 21 H 0.06 0.51 0.22 -0.55 8.24 8.47 2yrpA16 VAL 21 HA -0.30 0.00 0.32 -0.75 4.13 3.40 2yrpA16 VAL 21 HB 0.03 0.03 0.00 -0.04 2.12 2.14 2yrpA16 VAL 21 HG13 0.12 0.02 0.01 -0.04 0.97 1.08 2yrpA16 VAL 21 HG23 0.03 -0.02 0.07 -0.04 0.95 0.98 2yrpA16 ARG 22 H -0.02 -0.03 -0.49 -0.55 8.46 7.37 2yrpA16 ARG 22 HA -0.04 0.00 0.36 -0.75 4.34 3.91 2yrpA16 ARG 22 HB2 -0.01 -0.02 0.04 -0.04 1.90 1.87 2yrpA16 ARG 22 HB3 -0.02 0.05 -0.02 -0.04 1.80 1.77 2yrpA16 ARG 22 HG2 -0.00 -0.11 0.03 -0.04 1.67 1.55 2yrpA16 ARG 22 HG3 -0.00 0.02 0.02 -0.04 1.67 1.67 2yrpA16 ARG 22 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 2yrpA16 ARG 22 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 2yrpA16 GLY 23 H -0.03 0.17 -0.11 -0.55 8.43 7.91 2yrpA16 GLY 23 HA2 -0.02 -0.13 0.25 -0.51 4.01 3.59 2yrpA16 GLY 23 HA3 -0.09 0.37 0.47 -0.51 4.01 4.25 2yrpA16 GLY 24 H -0.06 0.44 0.19 -0.55 8.43 8.45 2yrpA16 GLY 24 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 2yrpA16 GLY 24 HA3 -0.03 0.11 0.57 -0.51 4.01 4.16 2yrpA16 GLU 25 H -0.01 0.04 0.08 -0.55 8.60 8.16 2yrpA16 GLU 25 HA 0.01 0.24 0.91 -0.75 4.29 4.69 2yrpA16 GLU 25 HB2 0.04 -0.07 -0.04 -0.04 2.09 1.99 2yrpA16 GLU 25 HB3 0.04 0.04 0.04 -0.04 1.99 2.07 2yrpA16 GLU 25 HG2 0.02 0.13 -0.41 -0.04 2.34 2.04 2yrpA16 GLU 25 HG3 0.04 -0.05 -0.06 -0.04 2.34 2.22 2yrpA16 GLU 26 H 0.02 0.16 0.15 -0.55 8.60 8.38 2yrpA16 GLU 26 HA -0.00 0.19 0.85 -0.75 4.29 4.58 2yrpA16 GLU 26 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 2yrpA16 GLU 26 HB3 0.02 -0.02 0.21 -0.04 1.99 2.16 2yrpA16 GLU 26 HG2 0.02 0.01 -0.28 -0.04 2.34 2.04 2yrpA16 GLU 26 HG3 0.00 0.01 -0.05 -0.04 2.34 2.27 2yrpA16 LEU 27 H 0.00 0.65 0.39 -0.55 8.37 8.87 2yrpA16 LEU 27 HA 0.07 0.22 0.99 -0.75 4.35 4.87 2yrpA16 LEU 27 HB2 0.07 -0.06 -0.10 -0.04 1.64 1.51 2yrpA16 LEU 27 HB3 -0.01 0.03 0.01 -0.04 1.64 1.62 2yrpA16 LEU 27 HG 0.02 -0.01 -0.45 -0.04 1.64 1.16 2yrpA16 LEU 27 HD13 0.21 0.07 -0.19 -0.04 0.93 0.97 2yrpA16 LEU 27 HD23 -0.11 -0.03 -0.22 -0.04 0.89 0.49 2yrpA16 VAL 28 H 0.07 0.43 0.25 -0.55 8.24 8.45 2yrpA16 VAL 28 HA 0.01 0.16 0.98 -0.75 4.13 4.53 2yrpA16 VAL 28 HB 0.06 0.07 0.10 -0.04 2.12 2.31 2yrpA16 VAL 28 HG13 0.04 -0.04 -0.14 -0.04 0.97 0.79 2yrpA16 VAL 28 HG23 0.03 0.01 -0.19 -0.04 0.95 0.75 2yrpA16 LEU 29 H 0.00 0.30 0.15 -0.55 8.37 8.28 2yrpA16 LEU 29 HA 0.15 0.15 1.05 -0.75 4.35 4.95 2yrpA16 LEU 29 HB2 -0.12 -0.02 0.14 -0.04 1.64 1.60 2yrpA16 LEU 29 HB3 0.05 0.04 -0.09 -0.04 1.64 1.60 2yrpA16 LEU 29 HG 0.01 -0.06 -0.45 -0.04 1.64 1.10 2yrpA16 LEU 29 HD13 -0.10 -0.03 -0.21 -0.04 0.93 0.55 2yrpA16 LEU 29 HD23 0.16 0.00 -0.17 -0.04 0.89 0.84 2yrpA16 THR 30 H 0.17 0.62 0.33 -0.55 8.28 8.84 2yrpA16 THR 30 HA 0.17 0.16 0.76 -0.75 4.39 4.73 2yrpA16 THR 30 HB 0.12 -0.13 0.23 -0.04 4.32 4.50 2yrpA16 THR 30 HG23 0.09 0.01 0.04 -0.04 1.22 1.31 2yrpA16 GLY 31 H 0.26 0.42 0.20 -0.55 8.43 8.76 2yrpA16 GLY 31 HA2 0.07 -0.19 0.28 -0.51 4.01 3.66 2yrpA16 GLY 31 HA3 0.22 0.45 0.47 -0.51 4.01 4.64 2yrpA16 SER 32 H -0.61 0.41 0.23 -0.55 8.46 7.95 2yrpA16 SER 32 HA -0.32 0.16 0.71 -0.75 4.49 4.29 2yrpA16 SER 32 HB2 -0.12 -0.01 -0.27 -0.04 3.95 3.50 2yrpA16 SER 32 HB3 -0.17 0.04 -0.04 -0.04 3.93 3.72 2yrpA16 ASN 33 H -0.19 0.11 0.17 -0.55 8.53 8.08 2yrpA16 ASN 33 HA -0.09 0.01 0.35 -0.75 4.76 4.28 2yrpA16 ASN 33 HB2 -0.19 0.13 -0.15 -0.04 2.88 2.63 2yrpA16 ASN 33 HB3 -0.08 0.01 -0.04 -0.04 2.79 2.64 2yrpA16 ASN 33 HD21 -0.05 0.01 -0.01 -0.04 7.03 6.94 2yrpA16 ASN 33 HD22 -0.04 -0.03 0.04 -0.04 7.74 7.67 2yrpA16 PHE 34 H -0.06 0.26 0.01 -0.55 8.34 8.00 2yrpA16 PHE 34 HA 0.02 0.15 0.70 -0.75 4.62 4.74 2yrpA16 PHE 34 HB2 0.02 0.18 -0.05 -0.04 3.15 3.26 2yrpA16 PHE 34 HB3 0.02 -0.04 0.00 -0.04 3.06 3.00 2yrpA16 PHE 34 HD2 0.03 -0.04 -0.27 -0.04 7.28 6.96 2yrpA16 PHE 34 HE2 0.04 -0.06 -0.34 -0.04 7.38 6.99 2yrpA16 PHE 34 HZ 0.06 0.08 -0.16 -0.04 7.32 7.25 2yrpA16 LEU 35 H 0.20 0.16 0.13 -0.55 8.37 8.31 2yrpA16 LEU 35 HA 0.08 0.27 0.93 -0.75 4.35 4.87 2yrpA16 LEU 35 HB2 0.07 -0.03 0.13 -0.04 1.64 1.76 2yrpA16 LEU 35 HB3 0.05 -0.07 0.06 -0.04 1.64 1.64 2yrpA16 LEU 35 HG 0.08 0.08 -0.31 -0.04 1.64 1.46 2yrpA16 LEU 35 HD13 0.06 0.02 0.04 -0.04 0.93 1.01 2yrpA16 LEU 35 HD23 0.04 0.01 -0.02 -0.04 0.89 0.88 2yrpA16 PRO 36 HA 0.03 0.19 0.35 -0.51 4.44 4.50 2yrpA16 PRO 36 HB2 0.02 0.04 0.02 -0.04 2.28 2.32 2yrpA16 PRO 36 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 2yrpA16 PRO 36 HG2 0.02 0.03 0.02 -0.04 2.03 2.06 2yrpA16 PRO 36 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2yrpA16 PRO 36 HD2 0.04 0.07 0.22 -0.04 3.68 3.96 2yrpA16 PRO 36 HD3 0.04 0.20 0.18 -0.04 3.65 4.02 2yrpA16 ASP 37 H 0.02 -0.01 -0.39 -0.55 8.40 7.47 2yrpA16 ASP 37 HA -0.00 0.23 0.80 -0.75 4.63 4.91 2yrpA16 ASP 37 HB2 0.01 -0.03 -0.14 -0.04 2.71 2.51 2yrpA16 ASP 37 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 2yrpA16 SER 38 H 0.01 0.16 -0.27 -0.55 8.46 7.81 2yrpA16 SER 38 HA 0.03 0.07 0.38 -0.75 4.49 4.20 2yrpA16 SER 38 HB2 0.04 -0.09 0.18 -0.04 3.95 4.04 2yrpA16 SER 38 HB3 -0.03 0.03 -0.07 -0.04 3.93 3.81 2yrpA16 LYS 39 H 0.01 0.35 0.30 -0.55 8.42 8.53 2yrpA16 LYS 39 HA -0.04 0.19 0.86 -0.75 4.32 4.58 2yrpA16 LYS 39 HB2 -0.01 0.12 -0.05 -0.04 1.87 1.89 2yrpA16 LYS 39 HB3 0.00 -0.05 0.09 -0.04 1.79 1.80 2yrpA16 LYS 39 HG2 -0.05 -0.05 -0.15 -0.04 1.46 1.17 2yrpA16 LYS 39 HG3 -0.05 -0.03 0.13 -0.04 1.46 1.48 2yrpA16 LYS 39 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 2yrpA16 LYS 39 HD3 -0.02 0.05 0.01 -0.04 1.68 1.68 2yrpA16 LYS 39 HE2 -0.02 -0.02 -0.06 -0.04 2.99 2.85 2yrpA16 LYS 39 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 2yrpA16 VAL 40 H -0.06 0.22 0.15 -0.55 8.24 8.00 2yrpA16 VAL 40 HA -0.10 0.26 1.08 -0.75 4.13 4.62 2yrpA16 VAL 40 HB -0.08 -0.04 0.04 -0.04 2.12 2.00 2yrpA16 VAL 40 HG13 -0.13 0.01 -0.26 -0.04 0.97 0.54 2yrpA16 VAL 40 HG23 -0.08 0.04 -0.31 -0.04 0.95 0.56 2yrpA16 VAL 41 H -0.34 0.36 0.24 -0.55 8.24 7.95 2yrpA16 VAL 41 HA -0.08 0.21 1.08 -0.75 4.13 4.58 2yrpA16 VAL 41 HB -0.16 0.10 0.18 -0.04 2.12 2.21 2yrpA16 VAL 41 HG13 -0.11 -0.01 -0.09 -0.04 0.97 0.72 2yrpA16 VAL 41 HG23 -0.61 -0.01 -0.06 -0.04 0.95 0.24 2yrpA16 PHE 42 H 0.00 0.22 0.21 -0.55 8.34 8.22 2yrpA16 PHE 42 HA 0.11 0.15 0.97 -0.75 4.62 5.09 2yrpA16 PHE 42 HB2 -0.49 -0.04 -0.00 -0.04 3.15 2.58 2yrpA16 PHE 42 HB3 0.37 0.02 0.04 -0.04 3.06 3.45 2yrpA16 PHE 42 HD2 0.15 -0.05 -0.28 -0.04 7.28 7.06 2yrpA16 PHE 42 HE2 -0.38 -0.00 -0.24 -0.04 7.38 6.72 2yrpA16 PHE 42 HZ -0.87 -0.01 -0.21 -0.04 7.32 6.19 2yrpA16 ILE 43 H 0.56 0.69 0.42 -0.55 8.25 9.37 2yrpA16 ILE 43 HA 0.59 0.14 0.73 -0.75 4.18 4.88 2yrpA16 ILE 43 HB 0.31 -0.09 -0.03 -0.04 1.89 2.04 2yrpA16 ILE 43 HG12 0.28 0.07 -0.41 -0.04 1.49 1.39 2yrpA16 ILE 43 HG13 0.37 -0.12 -0.15 -0.04 1.21 1.27 2yrpA16 ILE 43 HG23 0.29 0.01 -0.35 -0.04 0.93 0.83 2yrpA16 ILE 43 HD13 0.21 -0.01 -0.19 -0.04 0.88 0.85 2yrpA16 GLU 44 H 0.43 0.17 0.05 -0.55 8.60 8.70 2yrpA16 GLU 44 HA 0.17 0.15 0.88 -0.75 4.29 4.74 2yrpA16 GLU 44 HB2 -0.34 0.03 -0.12 -0.04 2.09 1.62 2yrpA16 GLU 44 HB3 -0.13 -0.01 -0.03 -0.04 1.99 1.78 2yrpA16 GLU 44 HG2 -0.00 0.09 -0.46 -0.04 2.34 1.93 2yrpA16 GLU 44 HG3 0.02 0.02 -0.01 -0.04 2.34 2.33 2yrpA16 ARG 45 H 0.12 0.22 0.14 -0.55 8.46 8.39 2yrpA16 ARG 45 HA 0.10 0.04 0.72 -0.75 4.34 4.44 2yrpA16 ARG 45 HB2 0.12 0.04 0.09 -0.04 1.90 2.11 2yrpA16 ARG 45 HB3 0.08 0.09 -0.07 -0.04 1.80 1.86 2yrpA16 ARG 45 HG2 0.09 0.03 -0.07 -0.04 1.67 1.67 2yrpA16 ARG 45 HG3 0.18 -0.10 -0.18 -0.04 1.67 1.53 2yrpA16 ARG 45 HD2 0.37 0.01 -0.05 -0.04 3.22 3.51 2yrpA16 ARG 45 HD3 0.15 0.04 -0.04 -0.04 3.22 3.33 2yrpA16 GLY 46 H 0.05 0.20 0.07 -0.55 8.43 8.20 2yrpA16 GLY 46 HA2 0.02 0.26 0.89 -0.51 4.01 4.67 2yrpA16 GLY 46 HA3 0.03 0.03 0.37 -0.51 4.01 3.92 2yrpA16 PRO 47 HA 0.02 0.13 0.37 -0.51 4.44 4.44 2yrpA16 PRO 47 HB2 0.01 0.05 0.05 -0.04 2.28 2.36 2yrpA16 PRO 47 HB3 0.01 0.04 0.11 -0.04 2.02 2.14 2yrpA16 PRO 47 HG2 0.01 0.04 0.02 -0.04 2.03 2.05 2yrpA16 PRO 47 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 2yrpA16 PRO 47 HD2 0.01 0.08 0.23 -0.04 3.68 3.97 2yrpA16 PRO 47 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2yrpA16 ASP 48 H 0.02 -0.03 -0.60 -0.55 8.40 7.25 2yrpA16 ASP 48 HA 0.01 0.14 0.54 -0.75 4.63 4.57 2yrpA16 ASP 48 HB2 0.02 -0.03 0.11 -0.04 2.71 2.76 2yrpA16 ASP 48 HB3 0.02 0.03 -0.01 -0.04 2.70 2.70 2yrpA16 GLY 49 H 0.03 0.13 -0.09 -0.55 8.43 7.95 2yrpA16 GLY 49 HA2 0.02 0.06 0.25 -0.51 4.01 3.83 2yrpA16 GLY 49 HA3 0.02 0.20 0.76 -0.51 4.01 4.48 2yrpA16 LYS 50 H 0.03 0.05 0.06 -0.55 8.42 8.01 2yrpA16 LYS 50 HA 0.04 0.22 0.99 -0.75 4.32 4.81 2yrpA16 LYS 50 HB2 0.04 0.09 0.01 -0.04 1.87 1.97 2yrpA16 LYS 50 HB3 0.03 0.05 -0.06 -0.04 1.79 1.77 2yrpA16 LYS 50 HG2 0.03 -0.05 -0.02 -0.04 1.46 1.37 2yrpA16 LYS 50 HG3 0.04 -0.02 -0.06 -0.04 1.46 1.38 2yrpA16 LYS 50 HD2 0.04 0.05 -0.08 -0.04 1.69 1.65 2yrpA16 LYS 50 HD3 0.03 0.02 -0.05 -0.04 1.68 1.63 2yrpA16 LYS 50 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2yrpA16 LYS 50 HE3 0.03 -0.03 -0.05 -0.04 2.99 2.90 2yrpA16 LEU 51 H 0.06 0.19 0.18 -0.55 8.37 8.25 2yrpA16 LEU 51 HA 0.09 0.11 0.98 -0.75 4.35 4.78 2yrpA16 LEU 51 HB2 0.17 0.01 -0.13 -0.04 1.64 1.64 2yrpA16 LEU 51 HB3 0.11 -0.08 -0.08 -0.04 1.64 1.56 2yrpA16 LEU 51 HG 0.07 -0.02 0.12 -0.04 1.64 1.77 2yrpA16 LEU 51 HD13 0.11 0.00 -0.05 -0.04 0.93 0.95 2yrpA16 LEU 51 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 2yrpA16 GLN 52 H 0.14 0.37 0.19 -0.55 8.47 8.62 2yrpA16 GLN 52 HA 0.16 0.09 0.68 -0.75 4.36 4.54 2yrpA16 GLN 52 HB2 0.11 -0.01 0.01 -0.04 2.15 2.22 2yrpA16 GLN 52 HB3 0.09 0.09 -0.03 -0.04 2.02 2.12 2yrpA16 GLN 52 HG2 0.07 0.02 -0.30 -0.04 2.40 2.15 2yrpA16 GLN 52 HG3 0.08 0.00 0.14 -0.04 2.39 2.57 2yrpA16 GLN 52 HE21 0.04 -0.01 0.04 -0.04 6.97 7.00 2yrpA16 GLN 52 HE22 0.04 0.00 0.01 -0.04 7.69 7.69 2yrpA16 TRP 53 H 0.28 0.26 0.06 -0.55 7.97 8.02 2yrpA16 TRP 53 HA 0.05 0.12 0.69 -0.75 4.62 4.73 2yrpA16 TRP 53 HB2 0.12 0.01 -0.20 -0.04 3.23 3.13 2yrpA16 TRP 53 HB3 0.15 -0.01 0.05 -0.04 3.23 3.38 2yrpA16 TRP 53 HD1 0.02 0.02 0.06 -0.04 7.22 7.28 2yrpA16 TRP 53 HE1 -0.03 0.06 -0.08 -0.04 10.20 10.11 2yrpA16 TRP 53 HE3 0.30 -0.14 -0.53 -0.04 7.59 7.18 2yrpA16 TRP 53 HZ2 0.05 0.23 -0.14 -0.04 7.44 7.54 2yrpA16 TRP 53 HZ3 0.59 0.03 -0.14 -0.04 7.13 7.57 2yrpA16 TRP 53 HH2 0.25 0.01 -0.27 -0.04 7.19 7.14 2yrpA16 GLU 54 H 0.12 0.19 0.05 -0.55 8.60 8.41 2yrpA16 GLU 54 HA -0.10 0.21 0.95 -0.75 4.29 4.59 2yrpA16 GLU 54 HB2 0.02 -0.01 0.02 -0.04 2.09 2.07 2yrpA16 GLU 54 HB3 -0.01 -0.00 0.20 -0.04 1.99 2.13 2yrpA16 GLU 54 HG2 -0.07 -0.01 -0.14 -0.04 2.34 2.08 2yrpA16 GLU 54 HG3 -0.05 0.04 -0.01 -0.04 2.34 2.28 2yrpA16 GLU 55 H -0.39 0.34 0.15 -0.55 8.60 8.15 2yrpA16 GLU 55 HA -0.32 0.16 0.86 -0.75 4.29 4.24 2yrpA16 GLU 55 HB2 -1.34 -0.05 -0.08 -0.04 2.09 0.58 2yrpA16 GLU 55 HB3 -0.63 0.05 -0.04 -0.04 1.99 1.33 2yrpA16 GLU 55 HG2 -0.94 -0.07 -0.48 -0.04 2.34 0.80 2yrpA16 GLU 55 HG3 -0.77 0.03 -0.13 -0.04 2.34 1.43 2yrpA16 GLU 56 H -0.22 0.18 0.19 -0.55 8.60 8.21 2yrpA16 GLU 56 HA -0.16 0.23 1.03 -0.75 4.29 4.63 2yrpA16 GLU 56 HB2 -0.11 -0.01 -0.02 -0.04 2.09 1.91 2yrpA16 GLU 56 HB3 -0.11 -0.01 0.04 -0.04 1.99 1.87 2yrpA16 GLU 56 HG2 -0.09 0.03 -0.09 -0.04 2.34 2.15 2yrpA16 GLU 56 HG3 -0.09 0.03 0.12 -0.04 2.34 2.35 2yrpA16 ALA 57 H -0.13 0.28 0.24 -0.55 8.40 8.25 2yrpA16 ALA 57 HA -0.18 0.19 1.00 -0.75 4.34 4.59 2yrpA16 ALA 57 HB3 -0.18 0.03 -0.04 -0.04 1.41 1.17 2yrpA16 THR 58 H -0.11 0.24 0.16 -0.55 8.28 8.02 2yrpA16 THR 58 HA -0.07 0.04 0.45 -0.75 4.39 4.07 2yrpA16 THR 58 HB -0.07 -0.02 0.20 -0.04 4.32 4.39 2yrpA16 THR 58 HG23 -0.04 0.01 -0.17 -0.04 1.22 0.98 2yrpA16 VAL 59 H -0.06 0.19 0.31 -0.55 8.24 8.13 2yrpA16 VAL 59 HA -0.06 0.16 0.97 -0.75 4.13 4.45 2yrpA16 VAL 59 HB -0.05 -0.02 0.20 -0.04 2.12 2.21 2yrpA16 VAL 59 HG13 -0.06 0.05 -0.22 -0.04 0.97 0.70 2yrpA16 VAL 59 HG23 -0.07 0.04 -0.03 -0.04 0.95 0.85 2yrpA16 ASN 60 H -0.04 0.42 0.07 -0.55 8.53 8.43 2yrpA16 ASN 60 HA -0.03 0.07 0.61 -0.75 4.76 4.66 2yrpA16 ASN 60 HB2 -0.03 0.08 0.02 -0.04 2.88 2.91 2yrpA16 ASN 60 HB3 -0.02 -0.09 0.19 -0.04 2.79 2.83 2yrpA16 ASN 60 HD21 -0.01 0.02 -0.02 -0.04 7.03 6.98 2yrpA16 ASN 60 HD22 -0.02 0.05 -0.05 -0.04 7.74 7.67 2yrpA16 ARG 61 H -0.02 0.33 0.24 -0.55 8.46 8.46 2yrpA16 ARG 61 HA -0.02 0.12 0.36 -0.75 4.34 4.05 2yrpA16 ARG 61 HB2 -0.01 -0.11 0.18 -0.04 1.90 1.92 2yrpA16 ARG 61 HB3 -0.01 0.08 0.05 -0.04 1.80 1.88 2yrpA16 ARG 61 HG2 -0.01 0.00 0.13 -0.04 1.67 1.76 2yrpA16 ARG 61 HG3 -0.02 0.07 0.07 -0.04 1.67 1.76 2yrpA16 ARG 61 HD2 -0.03 0.05 0.02 -0.04 3.22 3.23 2yrpA16 ARG 61 HD3 -0.02 -0.09 0.19 -0.04 3.22 3.26 2yrpA16 LEU 62 H -0.01 -0.01 -0.19 -0.55 8.37 7.62 2yrpA16 LEU 62 HA -0.00 0.07 0.32 -0.75 4.35 3.99 2yrpA16 LEU 62 HB2 -0.01 -0.10 0.04 -0.04 1.64 1.53 2yrpA16 LEU 62 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.61 2yrpA16 LEU 62 HG -0.01 -0.05 0.06 -0.04 1.64 1.61 2yrpA16 LEU 62 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 2yrpA16 LEU 62 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 2yrpA16 GLN 63 H -0.01 0.01 -0.27 -0.55 8.47 7.65 2yrpA16 GLN 63 HA 0.00 0.07 0.47 -0.75 4.36 4.15 2yrpA16 GLN 63 HB2 -0.01 0.01 0.10 -0.04 2.15 2.21 2yrpA16 GLN 63 HB3 0.00 -0.03 -0.07 -0.04 2.02 1.88 2yrpA16 GLN 63 HG2 0.00 0.03 -0.04 -0.04 2.40 2.36 2yrpA16 GLN 63 HG3 -0.00 -0.06 -0.03 -0.04 2.39 2.26 2yrpA16 GLN 63 HE21 0.01 0.01 -0.04 -0.04 6.97 6.91 2yrpA16 GLN 63 HE22 0.01 -0.00 -0.04 -0.04 7.69 7.61 2yrpA16 SER 64 H -0.02 0.46 -0.01 -0.55 8.46 8.35 2yrpA16 SER 64 HA -0.02 -0.19 0.14 -0.75 4.49 3.67 2yrpA16 SER 64 HB2 -0.05 -0.14 0.08 -0.04 3.95 3.80 2yrpA16 SER 64 HB3 -0.02 0.06 0.15 -0.04 3.93 4.08 2yrpA16 ASN 65 H 0.03 0.25 0.27 -0.55 8.53 8.53 2yrpA16 ASN 65 HA 0.04 0.25 0.88 -0.75 4.76 5.17 2yrpA16 ASN 65 HB2 0.04 0.26 -0.04 -0.04 2.88 3.10 2yrpA16 ASN 65 HB3 0.06 -0.14 -0.00 -0.04 2.79 2.67 2yrpA16 ASN 65 HD21 0.05 -0.03 -0.01 -0.04 7.03 7.00 2yrpA16 ASN 65 HD22 0.04 0.03 0.05 -0.04 7.74 7.82 2yrpA16 GLU 66 H 0.07 0.18 0.13 -0.55 8.60 8.43 2yrpA16 GLU 66 HA 0.12 0.13 0.26 -0.75 4.29 4.04 2yrpA16 GLU 66 HB2 0.05 0.03 0.15 -0.04 2.09 2.28 2yrpA16 GLU 66 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 2yrpA16 GLU 66 HG2 0.02 -0.12 0.05 -0.04 2.34 2.25 2yrpA16 GLU 66 HG3 0.04 0.10 0.08 -0.04 2.34 2.53 2yrpA16 VAL 67 H 0.11 0.04 -0.40 -0.55 8.24 7.44 2yrpA16 VAL 67 HA 0.17 0.18 0.77 -0.75 4.13 4.50 2yrpA16 VAL 67 HB 0.07 0.17 0.33 -0.04 2.12 2.65 2yrpA16 VAL 67 HG13 0.01 -0.05 -0.05 -0.04 0.97 0.84 2yrpA16 VAL 67 HG23 0.06 -0.02 -0.01 -0.04 0.95 0.95 2yrpA16 THR 68 H 0.27 0.73 -0.29 -0.55 8.28 8.44 2yrpA16 THR 68 HA 0.12 0.25 0.68 -0.75 4.39 4.68 2yrpA16 THR 68 HB 0.05 -0.07 0.03 -0.04 4.32 4.29 2yrpA16 THR 68 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 2yrpA16 LEU 69 H -0.07 0.35 0.14 -0.55 8.37 8.24 2yrpA16 LEU 69 HA -0.15 0.12 0.81 -0.75 4.35 4.38 2yrpA16 LEU 69 HB2 -0.51 0.04 -0.02 -0.04 1.64 1.10 2yrpA16 LEU 69 HB3 -0.27 -0.00 -0.11 -0.04 1.64 1.22 2yrpA16 LEU 69 HG -0.68 0.15 -0.32 -0.04 1.64 0.75 2yrpA16 LEU 69 HD13 -0.96 -0.02 -0.17 -0.04 0.93 -0.26 2yrpA16 LEU 69 HD23 -0.17 0.00 -0.08 -0.04 0.89 0.60 2yrpA16 THR 70 H -0.06 0.18 0.08 -0.55 8.28 7.93 2yrpA16 THR 70 HA -0.03 0.33 1.02 -0.75 4.39 4.95 2yrpA16 THR 70 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 2yrpA16 THR 70 HG23 -0.01 0.03 0.00 -0.04 1.22 1.20 2yrpA16 LEU 71 H -0.04 0.78 0.40 -0.55 8.37 8.97 2yrpA16 LEU 71 HA -0.06 0.16 0.87 -0.75 4.35 4.56 2yrpA16 LEU 71 HB2 -0.09 -0.02 -0.16 -0.04 1.64 1.34 2yrpA16 LEU 71 HB3 -0.09 0.02 -0.38 -0.04 1.64 1.15 2yrpA16 LEU 71 HG -0.10 -0.06 -0.48 -0.04 1.64 0.96 2yrpA16 LEU 71 HD13 -0.14 0.00 -0.26 -0.04 0.93 0.49 2yrpA16 LEU 71 HD23 -0.09 0.02 -0.24 -0.04 0.89 0.55 2yrpA16 THR 72 H -0.08 0.30 0.04 -0.55 8.28 7.98 2yrpA16 THR 72 HA -0.05 0.34 1.14 -0.75 4.39 5.07 2yrpA16 THR 72 HB -0.08 -0.15 0.24 -0.04 4.32 4.28 2yrpA16 THR 72 HG23 -0.06 0.03 0.02 -0.04 1.22 1.16 2yrpA16 VAL 73 H -0.04 0.20 0.10 -0.55 8.24 7.94 2yrpA16 VAL 73 HA -0.20 0.05 0.27 -0.75 4.13 3.50 2yrpA16 VAL 73 HB -0.01 -0.22 0.14 -0.04 2.12 1.99 2yrpA16 VAL 73 HG13 0.05 0.06 -0.17 -0.04 0.97 0.87 2yrpA16 VAL 73 HG23 0.13 -0.00 -0.08 -0.04 0.95 0.97 2yrpA16 PRO 74 HA -0.27 0.11 0.46 -0.51 4.44 4.24 2yrpA16 PRO 74 HB2 -0.45 -0.01 -0.03 -0.04 2.28 1.75 2yrpA16 PRO 74 HB3 -0.51 0.09 -0.04 -0.04 2.02 1.52 2yrpA16 PRO 74 HG2 -0.93 -0.00 -0.19 -0.04 2.03 0.87 2yrpA16 PRO 74 HG3 -2.04 0.01 -0.13 -0.04 2.03 -0.17 2yrpA16 PRO 74 HD2 -0.72 0.03 0.05 -0.04 3.68 2.99 2yrpA16 PRO 74 HD3 -0.75 0.14 0.01 -0.04 3.65 3.01 2yrpA16 GLU 75 H -0.17 0.11 0.11 -0.55 8.60 8.10 2yrpA16 GLU 75 HA -0.14 0.49 0.98 -0.75 4.29 4.86 2yrpA16 GLU 75 HB2 -0.05 -0.12 0.17 -0.04 2.09 2.05 2yrpA16 GLU 75 HB3 -0.02 0.03 0.02 -0.04 1.99 1.98 2yrpA16 GLU 75 HG2 -0.06 0.00 0.14 -0.04 2.34 2.38 2yrpA16 GLU 75 HG3 -0.10 0.11 -0.14 -0.04 2.34 2.17 2yrpA16 TYR 76 H -0.10 0.35 0.12 -0.55 8.29 8.10 2yrpA16 TYR 76 HA 0.29 0.03 0.30 -0.75 4.56 4.42 2yrpA16 TYR 76 HB2 -0.29 0.04 0.10 -0.04 3.06 2.87 2yrpA16 TYR 76 HB3 -0.08 0.07 0.05 -0.04 2.98 2.98 2yrpA16 TYR 76 HD2 -0.31 0.16 0.03 -0.04 7.15 6.99 2yrpA16 TYR 76 HE2 -0.39 0.00 -0.05 -0.04 6.85 6.38 2yrpA16 SER 77 H -1.16 0.12 0.08 -0.55 8.46 6.95 2yrpA16 SER 77 HA -0.10 0.22 0.62 -0.75 4.49 4.48 2yrpA16 SER 77 HB2 -0.11 0.01 0.09 -0.04 3.95 3.90 2yrpA16 SER 77 HB3 -0.60 -0.02 0.14 -0.04 3.93 3.42 2yrpA16 ASN 78 H -0.22 0.25 -0.88 -0.55 8.53 7.13 2yrpA16 ASN 78 HA -0.09 0.05 0.44 -0.75 4.76 4.41 2yrpA16 ASN 78 HB2 -0.33 0.14 -0.38 -0.04 2.88 2.27 2yrpA16 ASN 78 HB3 0.09 -0.02 -0.02 -0.04 2.79 2.80 2yrpA16 ASN 78 HD21 -0.03 -0.02 0.05 -0.04 7.03 6.99 2yrpA16 ASN 78 HD22 -0.10 0.17 0.11 -0.04 7.74 7.88 2yrpA16 LYS 79 H -0.00 0.19 0.04 -0.55 8.42 8.09 2yrpA16 LYS 79 HA 0.06 0.22 0.82 -0.75 4.32 4.66 2yrpA16 LYS 79 HB2 0.01 0.02 0.04 -0.04 1.87 1.90 2yrpA16 LYS 79 HB3 0.02 0.01 0.14 -0.04 1.79 1.92 2yrpA16 LYS 79 HG2 0.03 0.09 -0.38 -0.04 1.46 1.16 2yrpA16 LYS 79 HG3 0.00 0.01 -0.25 -0.04 1.46 1.18 2yrpA16 LYS 79 HD2 -0.00 0.00 -0.05 -0.04 1.69 1.60 2yrpA16 LYS 79 HD3 0.00 -0.07 -0.10 -0.04 1.68 1.47 2yrpA16 LYS 79 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.86 2yrpA16 LYS 79 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2yrpA16 ARG 80 H 0.03 -0.03 -0.04 -0.55 8.46 7.87 2yrpA16 ARG 80 HA 0.01 0.26 0.89 -0.75 4.34 4.74 2yrpA16 ARG 80 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 2yrpA16 ARG 80 HB3 0.01 0.04 -0.00 -0.04 1.80 1.80 2yrpA16 ARG 80 HG2 0.00 0.10 -0.07 -0.04 1.67 1.66 2yrpA16 ARG 80 HG3 -0.00 -0.11 -0.11 -0.04 1.67 1.40 2yrpA16 ARG 80 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2yrpA16 ARG 80 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 2yrpA16 VAL 81 H 0.04 -0.11 0.01 -0.55 8.24 7.64 2yrpA16 VAL 81 HA 0.02 0.00 0.39 -0.75 4.13 3.80 2yrpA16 VAL 81 HB 0.04 0.00 0.06 -0.04 2.12 2.17 2yrpA16 VAL 81 HG13 0.06 -0.00 0.03 -0.04 0.97 1.02 2yrpA16 VAL 81 HG23 0.08 0.02 -0.06 -0.04 0.95 0.95 2yrpA16 SER 82 H 0.02 0.09 0.21 -0.55 8.46 8.23 2yrpA16 SER 82 HA 0.02 0.13 0.58 -0.75 4.49 4.45 2yrpA16 SER 82 HB2 0.01 0.01 0.13 -0.04 3.95 4.06 2yrpA16 SER 82 HB3 0.01 -0.01 0.03 -0.04 3.93 3.92 2yrpA16 ARG 83 H 0.01 -0.07 -0.17 -0.55 8.46 7.69 2yrpA16 ARG 83 HA 0.00 0.25 0.89 -0.75 4.34 4.73 2yrpA16 ARG 83 HB2 -0.00 0.08 0.07 -0.04 1.90 2.01 2yrpA16 ARG 83 HB3 0.00 -0.09 -0.01 -0.04 1.80 1.66 2yrpA16 ARG 83 HG2 0.01 -0.15 -0.06 -0.04 1.67 1.42 2yrpA16 ARG 83 HG3 -0.01 0.18 -0.51 -0.04 1.67 1.29 2yrpA16 ARG 83 HD2 -0.01 0.05 -0.03 -0.04 3.22 3.19 2yrpA16 ARG 83 HD3 0.00 -0.06 -0.02 -0.04 3.22 3.10 2yrpA16 PRO 84 HA 0.00 0.12 0.58 -0.51 4.44 4.63 2yrpA16 PRO 84 HB2 -0.05 0.03 -0.10 -0.04 2.28 2.11 2yrpA16 PRO 84 HB3 -0.02 -0.04 0.13 -0.04 2.02 2.05 2yrpA16 PRO 84 HG2 -0.03 -0.00 0.10 -0.04 2.03 2.06 2yrpA16 PRO 84 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2yrpA16 PRO 84 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 2yrpA16 PRO 84 HD3 -0.01 0.17 0.23 -0.04 3.65 4.01 2yrpA16 VAL 85 H -0.04 0.20 0.26 -0.55 8.24 8.11 2yrpA16 VAL 85 HA -0.09 0.12 0.69 -0.75 4.13 4.09 2yrpA16 VAL 85 HB -0.40 -0.07 0.10 -0.04 2.12 1.70 2yrpA16 VAL 85 HG13 -0.24 -0.00 -0.10 -0.04 0.97 0.59 2yrpA16 VAL 85 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 2yrpA16 GLN 86 H -0.14 0.15 0.17 -0.55 8.47 8.11 2yrpA16 GLN 86 HA -0.28 0.21 1.12 -0.75 4.36 4.65 2yrpA16 GLN 86 HB2 -0.15 0.01 0.07 -0.04 2.15 2.04 2yrpA16 GLN 86 HB3 -0.13 -0.07 0.23 -0.04 2.02 2.01 2yrpA16 GLN 86 HG2 -0.13 -0.08 0.01 -0.04 2.40 2.15 2yrpA16 GLN 86 HG3 -0.54 -0.02 -0.22 -0.04 2.39 1.58 2yrpA16 GLN 86 HE21 -0.99 -0.07 0.01 -0.04 6.97 5.88 2yrpA16 GLN 86 HE22 -0.19 -0.22 0.01 -0.04 7.69 7.25 2yrpA16 VAL 87 H -0.39 0.23 0.10 -0.55 8.24 7.63 2yrpA16 VAL 87 HA -0.18 0.13 0.97 -0.75 4.13 4.30 2yrpA16 VAL 87 HB 0.31 0.18 0.21 -0.04 2.12 2.77 2yrpA16 VAL 87 HG13 -0.18 -0.04 -0.21 -0.04 0.97 0.50 2yrpA16 VAL 87 HG23 -0.14 -0.02 -0.25 -0.04 0.95 0.51 2yrpA16 TYR 88 H 0.22 0.45 0.30 -0.55 8.29 8.70 2yrpA16 TYR 88 HA -0.08 0.35 0.93 -0.75 4.56 5.01 2yrpA16 TYR 88 HB2 0.06 -0.07 -0.06 -0.04 3.06 2.95 2yrpA16 TYR 88 HB3 -0.07 -0.01 -0.01 -0.04 2.98 2.85 2yrpA16 TYR 88 HD2 -0.04 0.04 -0.24 -0.04 7.15 6.87 2yrpA16 TYR 88 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.69 2yrpA16 PHE 89 H -0.39 0.34 0.26 -0.55 8.34 8.00 2yrpA16 PHE 89 HA -0.19 0.13 0.71 -0.75 4.62 4.51 2yrpA16 PHE 89 HB2 -0.91 0.17 -0.01 -0.04 3.15 2.35 2yrpA16 PHE 89 HB3 -1.57 -0.05 -0.22 -0.04 3.06 1.18 2yrpA16 PHE 89 HD2 -0.60 0.01 -0.37 -0.04 7.28 6.28 2yrpA16 PHE 89 HE2 -0.37 0.01 -0.23 -0.04 7.38 6.74 2yrpA16 PHE 89 HZ -0.44 0.01 -0.19 -0.04 7.32 6.66 2yrpA16 TYR 90 H -0.30 0.60 0.30 -0.55 8.29 8.34 2yrpA16 TYR 90 HA -0.07 0.19 0.61 -0.75 4.56 4.54 2yrpA16 TYR 90 HB2 -0.02 0.07 0.02 -0.04 3.06 3.09 2yrpA16 TYR 90 HB3 -0.07 0.00 -0.31 -0.04 2.98 2.57 2yrpA16 TYR 90 HD2 0.01 -0.03 -0.40 -0.04 7.15 6.69 2yrpA16 TYR 90 HE2 0.03 -0.01 -0.16 -0.04 6.85 6.67 2yrpA16 VAL 91 H 0.24 0.21 0.11 -0.55 8.24 8.24 2yrpA16 VAL 91 HA 0.04 0.26 1.16 -0.75 4.13 4.83 2yrpA16 VAL 91 HB 0.15 -0.03 0.05 -0.04 2.12 2.25 2yrpA16 VAL 91 HG13 0.05 0.04 -0.12 -0.04 0.97 0.90 2yrpA16 VAL 91 HG23 0.04 0.02 -0.24 -0.04 0.95 0.73 2yrpA16 SER 92 H 0.08 0.51 0.23 -0.55 8.46 8.73 2yrpA16 SER 92 HA 0.17 0.11 0.61 -0.75 4.49 4.63 2yrpA16 SER 92 HB2 0.18 -0.01 0.01 -0.04 3.95 4.10 2yrpA16 SER 92 HB3 0.07 -0.07 0.16 -0.04 3.93 4.04 2yrpA16 ASN 93 H 0.08 0.41 0.17 -0.55 8.53 8.64 2yrpA16 ASN 93 HA 0.07 0.05 0.95 -0.75 4.76 5.07 2yrpA16 ASN 93 HB2 0.10 0.00 -0.09 -0.04 2.88 2.86 2yrpA16 ASN 93 HB3 0.06 0.00 0.09 -0.04 2.79 2.90 2yrpA16 ASN 93 HD21 0.20 -0.05 -0.04 -0.04 7.03 7.10 2yrpA16 ASN 93 HD22 0.16 0.02 0.02 -0.04 7.74 7.90 2yrpA16 GLY 94 H 0.04 0.15 0.02 -0.55 8.43 8.10 2yrpA16 GLY 94 HA2 0.02 0.01 0.32 -0.51 4.01 3.85 2yrpA16 GLY 94 HA3 0.02 0.02 0.68 -0.51 4.01 4.22 2yrpA16 ARG 95 H 0.02 -0.01 0.21 -0.55 8.46 8.12 2yrpA16 ARG 95 HA 0.02 0.25 0.91 -0.75 4.34 4.76 2yrpA16 ARG 95 HB2 0.01 -0.12 0.17 -0.04 1.90 1.91 2yrpA16 ARG 95 HB3 0.01 0.04 0.00 -0.04 1.80 1.81 2yrpA16 ARG 95 HG2 0.01 0.11 -0.10 -0.04 1.67 1.65 2yrpA16 ARG 95 HG3 0.01 -0.06 -0.16 -0.04 1.67 1.42 2yrpA16 ARG 95 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 2yrpA16 ARG 95 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 2yrpA16 ARG 96 H 0.01 -0.05 0.21 -0.55 8.46 8.07 2yrpA16 ARG 96 HA -0.01 0.21 0.73 -0.75 4.34 4.52 2yrpA16 ARG 96 HB2 -0.01 0.04 0.04 -0.04 1.90 1.93 2yrpA16 ARG 96 HB3 -0.00 -0.01 0.06 -0.04 1.80 1.81 2yrpA16 ARG 96 HG2 0.00 -0.08 0.17 -0.04 1.67 1.72 2yrpA16 ARG 96 HG3 -0.00 0.06 0.03 -0.04 1.67 1.72 2yrpA16 ARG 96 HD2 -0.00 0.01 0.02 -0.04 3.22 3.21 2yrpA16 ARG 96 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20 2yrpA16 LYS 97 H 0.01 -0.14 0.15 -0.55 8.42 7.88 2yrpA16 LYS 97 HA -0.00 -0.02 0.45 -0.75 4.32 3.99 2yrpA16 LYS 97 HB2 0.02 0.28 0.26 -0.04 1.87 2.38 2yrpA16 LYS 97 HB3 0.01 0.06 0.06 -0.04 1.79 1.88 2yrpA16 LYS 97 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 2yrpA16 LYS 97 HG3 0.00 -0.15 0.14 -0.04 1.46 1.41 2yrpA16 LYS 97 HD2 0.01 -0.06 0.09 -0.04 1.69 1.69 2yrpA16 LYS 97 HD3 0.01 0.20 -0.03 -0.04 1.68 1.82 2yrpA16 LYS 97 HE2 0.00 -0.07 0.03 -0.04 2.99 2.91 2yrpA16 LYS 97 HE3 0.00 -0.04 0.06 -0.04 2.99 2.97 2yrpA16 ARG 98 H -0.01 0.16 0.32 -0.55 8.46 8.37 2yrpA16 ARG 98 HA 0.04 0.12 0.81 -0.75 4.34 4.55 2yrpA16 ARG 98 HB2 -0.08 0.00 -0.00 -0.04 1.90 1.78 2yrpA16 ARG 98 HB3 -0.12 0.04 0.04 -0.04 1.80 1.72 2yrpA16 ARG 98 HG2 0.02 -0.08 0.00 -0.04 1.67 1.56 2yrpA16 ARG 98 HG3 -0.00 0.20 -0.56 -0.04 1.67 1.26 2yrpA16 ARG 98 HD2 -0.26 -0.05 -0.08 -0.04 3.22 2.79 2yrpA16 ARG 98 HD3 -0.05 -0.03 -0.10 -0.04 3.22 2.99 2yrpA16 SER 99 H 0.06 0.23 0.24 -0.55 8.46 8.44 2yrpA16 SER 99 HA 0.01 0.22 0.93 -0.75 4.49 4.89 2yrpA16 SER 99 HB2 0.06 0.10 0.04 -0.04 3.95 4.11 2yrpA16 SER 99 HB3 0.08 0.18 0.03 -0.04 3.93 4.18 2yrpA16 PRO 100 HA -0.06 0.02 0.43 -0.51 4.44 4.32 2yrpA16 PRO 100 HB2 -0.05 0.11 -0.03 -0.04 2.28 2.27 2yrpA16 PRO 100 HB3 -0.04 0.00 0.11 -0.04 2.02 2.05 2yrpA16 PRO 100 HG2 -0.01 0.04 0.03 -0.04 2.03 2.05 2yrpA16 PRO 100 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2yrpA16 PRO 100 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 2yrpA16 PRO 100 HD3 -0.01 0.16 0.22 -0.04 3.65 3.99 2yrpA16 THR 101 H -0.10 0.05 0.14 -0.55 8.28 7.82 2yrpA16 THR 101 HA -0.12 0.35 0.56 -0.75 4.39 4.42 2yrpA16 THR 101 HB -0.11 -0.03 -0.05 -0.04 4.32 4.09 2yrpA16 THR 101 HG23 0.02 0.00 -0.12 -0.04 1.22 1.08 2yrpA16 GLN 102 H -0.63 0.51 0.34 -0.55 8.47 8.15 2yrpA16 GLN 102 HA -0.21 0.10 0.73 -0.75 4.36 4.23 2yrpA16 GLN 102 HB2 -1.46 -0.01 0.07 -0.04 2.15 0.71 2yrpA16 GLN 102 HB3 -1.06 0.05 -0.12 -0.04 2.02 0.85 2yrpA16 GLN 102 HG2 -0.60 -0.03 -0.09 -0.04 2.40 1.64 2yrpA16 GLN 102 HG3 -0.18 0.01 -0.03 -0.04 2.39 2.15 2yrpA16 GLN 102 HE21 -0.08 -0.07 -0.31 -0.04 6.97 6.48 2yrpA16 GLN 102 HE22 -0.05 0.20 -0.07 -0.04 7.69 7.73 2yrpA16 SER 103 H 0.05 0.13 0.16 -0.55 8.46 8.25 2yrpA16 SER 103 HA 0.24 0.06 0.49 -0.75 4.49 4.53 2yrpA16 SER 103 HB2 0.17 -0.03 0.20 -0.04 3.95 4.25 2yrpA16 SER 103 HB3 0.10 0.03 0.01 -0.04 3.93 4.04 2yrpA16 PHE 104 H -0.16 0.45 0.42 -0.55 8.34 8.50 2yrpA16 PHE 104 HA 0.01 0.25 0.90 -0.75 4.62 5.03 2yrpA16 PHE 104 HB2 0.14 0.04 -0.22 -0.04 3.15 3.07 2yrpA16 PHE 104 HB3 -0.12 -0.07 -0.18 -0.04 3.06 2.65 2yrpA16 PHE 104 HD2 -0.17 0.01 -0.20 -0.04 7.28 6.88 2yrpA16 PHE 104 HE2 0.35 0.05 -0.14 -0.04 7.38 7.60 2yrpA16 PHE 104 HZ 0.20 -0.02 -0.25 -0.04 7.32 7.21 2yrpA16 ARG 105 H -0.95 0.28 0.15 -0.55 8.46 7.39 2yrpA16 ARG 105 HA -0.39 0.11 0.95 -0.75 4.34 4.26 2yrpA16 ARG 105 HB2 -0.21 0.03 -0.20 -0.04 1.90 1.47 2yrpA16 ARG 105 HB3 -0.24 -0.03 0.01 -0.04 1.80 1.50 2yrpA16 ARG 105 HG2 -0.13 0.04 -0.41 -0.04 1.67 1.13 2yrpA16 ARG 105 HG3 -0.16 0.00 -0.65 -0.04 1.67 0.81 2yrpA16 ARG 105 HD2 -0.10 -0.05 -0.13 -0.04 3.22 2.90 2yrpA16 ARG 105 HD3 -0.08 0.04 -0.17 -0.04 3.22 2.97 2yrpA16 PHE 106 H -0.33 0.52 0.30 -0.55 8.34 8.29 2yrpA16 PHE 106 HA 0.01 0.27 0.86 -0.75 4.62 5.00 2yrpA16 PHE 106 HB2 -0.13 -0.09 0.14 -0.04 3.15 3.03 2yrpA16 PHE 106 HB3 0.02 -0.03 0.04 -0.04 3.06 3.06 2yrpA16 PHE 106 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 2yrpA16 PHE 106 HE2 0.31 -0.02 -0.16 -0.04 7.38 7.47 2yrpA16 PHE 106 HZ 0.38 0.00 -0.20 -0.04 7.32 7.47 2yrpA16 LEU 107 H 0.15 0.57 0.24 -0.55 8.37 8.79 2yrpA16 LEU 107 HA 0.03 0.18 0.82 -0.75 4.35 4.63 2yrpA16 LEU 107 HB2 0.04 -0.09 -0.08 -0.04 1.64 1.46 2yrpA16 LEU 107 HB3 0.02 0.10 0.02 -0.04 1.64 1.73 2yrpA16 LEU 107 HG 0.01 0.00 -0.17 -0.04 1.64 1.44 2yrpA16 LEU 107 HD13 0.00 0.00 -0.14 -0.04 0.93 0.76 2yrpA16 LEU 107 HD23 -0.03 0.03 -0.13 -0.04 0.89 0.72 2yrpA16 PRO 108 HA 0.04 0.02 0.40 -0.51 4.44 4.38 2yrpA16 PRO 108 HB2 0.02 -0.10 -0.00 -0.04 2.28 2.16 2yrpA16 PRO 108 HB3 0.03 0.19 -0.15 -0.04 2.02 2.05 2yrpA16 PRO 108 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2yrpA16 PRO 108 HG3 0.01 0.27 -0.13 -0.04 2.03 2.14 2yrpA16 PRO 108 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 2yrpA16 PRO 108 HD3 0.02 0.13 -0.04 -0.04 3.65 3.71 2yrpA16 VAL 109 H 0.02 0.17 0.11 -0.55 8.24 8.00 2yrpA16 VAL 109 HA 0.02 0.21 0.71 -0.75 4.13 4.31 2yrpA16 VAL 109 HB 0.01 0.03 0.12 -0.04 2.12 2.24 2yrpA16 VAL 109 HG13 0.01 0.01 0.11 -0.04 0.97 1.05 2yrpA16 VAL 109 HG23 0.02 -0.01 0.02 -0.04 0.95 0.94 2yrpA16 ILE 110 H 0.01 0.13 -0.50 -0.55 8.25 7.34 2yrpA16 ILE 110 HA 0.01 0.13 0.86 -0.75 4.18 4.43 2yrpA16 ILE 110 HB 0.01 0.06 0.10 -0.04 1.89 2.02 2yrpA16 ILE 110 HG12 0.01 0.03 -0.07 -0.04 1.49 1.42 2yrpA16 ILE 110 HG13 0.01 -0.16 -0.19 -0.04 1.21 0.84 2yrpA16 ILE 110 HG23 0.01 -0.03 -0.05 -0.04 0.93 0.82 2yrpA16 ILE 110 HD13 0.01 0.03 -0.10 -0.04 0.88 0.78 2yrpA16 CYS 111 H 0.01 0.18 0.04 -0.55 8.50 8.17 2yrpA16 CYS 111 HA 0.00 0.24 0.84 -0.75 4.58 4.92 2yrpA16 CYS 111 HB2 0.01 0.02 -0.15 -0.04 2.97 2.81 2yrpA16 CYS 111 HB3 0.00 -0.02 0.16 -0.04 2.97 3.08 2yrpA16 LYS 112 H 0.00 0.18 -0.12 -0.55 8.42 7.93 2yrpA16 LYS 112 HA 0.00 0.19 0.96 -0.75 4.32 4.72 2yrpA16 LYS 112 HB2 0.00 -0.01 -0.02 -0.04 1.87 1.81 2yrpA16 LYS 112 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 2yrpA16 LYS 112 HG2 0.00 0.05 -0.25 -0.04 1.46 1.22 2yrpA16 LYS 112 HG3 0.00 -0.00 0.10 -0.04 1.46 1.52 2yrpA16 LYS 112 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 2yrpA16 LYS 112 HD3 0.00 -0.03 -0.06 -0.04 1.68 1.56 2yrpA16 LYS 112 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 2yrpA16 LYS 112 HE3 0.00 0.09 -0.03 -0.04 2.99 3.01 2yrpA16 GLU 113 H 0.00 0.20 0.18 -0.55 8.60 8.43 2yrpA16 GLU 113 HA 0.00 0.20 0.90 -0.75 4.29 4.64 2yrpA16 GLU 113 HB2 0.00 0.04 -0.11 -0.04 2.09 1.98 2yrpA16 GLU 113 HB3 0.00 0.02 -0.04 -0.04 1.99 1.93 2yrpA16 GLU 113 HG2 0.00 -0.21 0.09 -0.04 2.34 2.18 2yrpA16 GLU 113 HG3 0.00 0.08 0.04 -0.04 2.34 2.42 2yrpA16 GLU 114 H 0.00 0.14 0.05 -0.55 8.60 8.25 2yrpA16 GLU 114 HA 0.00 0.26 0.73 -0.75 4.29 4.53 2yrpA16 GLU 114 HB2 0.00 0.02 -0.06 -0.04 2.09 2.01 2yrpA16 GLU 114 HB3 0.00 0.02 0.07 -0.04 1.99 2.04 2yrpA16 GLU 114 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2yrpA16 GLU 114 HG3 0.00 0.00 0.00 -0.04 2.34 2.31