============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 16 0.900 60.572 -0.501 -2.333 -99.200 -91.000 TYR 27 0.840 60.442 2.757 0.256 -99.200 -91.000 TYR 34 0.840 63.519 -7.221 6.711 -99.200 -91.000 TYR 43 0.840 71.160 -8.438 4.641 -99.200 -91.000 TRP 56 1.040 60.829 -7.328 1.997 -99.200 -91.000 TRP6 56 1.020 59.437 -7.002 3.919 -99.200 -91.000 TRP 77 1.040 63.241 8.046 2.665 -99.200 -91.000 TRP6 77 1.020 62.502 6.733 0.800 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dvvA19 GLU 1 HA -0.04 -0.09 0.22 -0.75 4.29 3.63 1dvvA19 GLU 1 HB2 -0.04 0.01 0.09 -0.04 2.09 2.11 1dvvA19 GLU 1 HB3 -0.06 -0.04 0.06 -0.04 1.99 1.91 1dvvA19 GLU 1 HG2 -0.04 -0.01 -0.01 -0.04 2.34 2.24 1dvvA19 GLU 1 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.31 1dvvA19 ASP 2 H -0.04 0.08 0.10 -0.55 8.40 8.00 1dvvA19 ASP 2 HA -0.04 0.14 0.36 -0.75 4.63 4.34 1dvvA19 ASP 2 HB2 -0.03 -0.01 0.16 -0.04 2.71 2.79 1dvvA19 ASP 2 HB3 -0.03 -0.16 0.09 -0.04 2.70 2.55 1dvvA19 PRO 3 HA -0.25 0.12 0.37 -0.51 4.44 4.17 1dvvA19 PRO 3 HB2 -0.50 0.05 -0.06 -0.04 2.28 1.73 1dvvA19 PRO 3 HB3 -0.16 0.07 0.04 -0.04 2.02 1.93 1dvvA19 PRO 3 HG2 0.09 0.07 0.06 -0.04 2.03 2.22 1dvvA19 PRO 3 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 1dvvA19 PRO 3 HD2 -0.01 0.08 0.22 -0.04 3.68 3.93 1dvvA19 PRO 3 HD3 -0.03 0.20 0.21 -0.04 3.65 3.99 1dvvA19 GLU 4 H -0.19 0.11 -0.40 -0.55 8.60 7.57 1dvvA19 GLU 4 HA -0.62 0.11 0.40 -0.75 4.29 3.42 1dvvA19 GLU 4 HB2 -0.03 -0.02 0.00 -0.04 2.09 2.00 1dvvA19 GLU 4 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1dvvA19 GLU 4 HG2 0.39 0.05 -0.02 -0.04 2.34 2.72 1dvvA19 GLU 4 HG3 0.16 -0.04 -0.07 -0.04 2.34 2.35 1dvvA19 VAL 5 H -0.15 0.19 -0.37 -0.55 8.24 7.37 1dvvA19 VAL 5 HA -0.09 0.07 0.38 -0.75 4.13 3.74 1dvvA19 VAL 5 HB -0.09 0.28 -0.04 -0.04 2.12 2.23 1dvvA19 VAL 5 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1dvvA19 VAL 5 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.87 1dvvA19 LEU 6 H -0.18 0.44 -0.14 -0.55 8.37 7.94 1dvvA19 LEU 6 HA -0.11 0.05 0.41 -0.75 4.35 3.95 1dvvA19 LEU 6 HB2 -0.12 -0.03 0.03 -0.04 1.64 1.48 1dvvA19 LEU 6 HB3 -0.11 0.07 0.07 -0.04 1.64 1.63 1dvvA19 LEU 6 HG -0.27 -0.05 0.07 -0.04 1.64 1.35 1dvvA19 LEU 6 HD13 -0.26 -0.01 -0.24 -0.04 0.93 0.38 1dvvA19 LEU 6 HD23 -0.13 0.03 -0.07 -0.04 0.89 0.68 1dvvA19 ALA 7 H -0.39 0.28 -0.65 -0.55 8.40 7.10 1dvvA19 ALA 7 HA -0.37 0.03 0.41 -0.75 4.34 3.65 1dvvA19 ALA 7 HB3 -1.13 -0.00 0.12 -0.04 1.41 0.36 1dvvA19 LYS 8 H -0.18 0.44 -0.38 -0.55 8.42 7.75 1dvvA19 LYS 8 HA -0.03 -0.07 0.59 -0.75 4.32 4.06 1dvvA19 LYS 8 HB2 -0.07 0.18 0.18 -0.04 1.87 2.13 1dvvA19 LYS 8 HB3 -0.05 0.06 0.05 -0.04 1.79 1.81 1dvvA19 LYS 8 HG2 0.00 -0.01 0.02 -0.04 1.46 1.43 1dvvA19 LYS 8 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 1dvvA19 LYS 8 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1dvvA19 LYS 8 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 1dvvA19 LYS 8 HE2 -0.00 0.01 -0.05 -0.04 2.99 2.91 1dvvA19 LYS 8 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1dvvA19 ASN 9 H -0.09 0.41 -0.02 -0.55 8.53 8.29 1dvvA19 ASN 9 HA -0.03 0.06 0.38 -0.75 4.76 4.41 1dvvA19 ASN 9 HB2 -0.06 0.04 0.08 -0.04 2.88 2.90 1dvvA19 ASN 9 HB3 -0.04 -0.01 0.08 -0.04 2.79 2.78 1dvvA19 ASN 9 HD21 -0.04 -0.08 -0.10 -0.04 7.03 6.77 1dvvA19 ASN 9 HD22 -0.05 -0.04 0.03 -0.04 7.74 7.65 1dvvA19 LYS 10 H -0.07 0.24 -0.49 -0.55 8.42 7.55 1dvvA19 LYS 10 HA -0.02 0.12 0.58 -0.75 4.32 4.24 1dvvA19 LYS 10 HB2 -0.07 0.11 0.10 -0.04 1.87 1.98 1dvvA19 LYS 10 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 1dvvA19 LYS 10 HG2 -0.03 -0.11 -0.05 -0.04 1.46 1.23 1dvvA19 LYS 10 HG3 -0.03 0.04 -0.09 -0.04 1.46 1.34 1dvvA19 LYS 10 HD2 -0.08 0.07 0.02 -0.04 1.69 1.66 1dvvA19 LYS 10 HD3 -0.09 -0.00 -0.07 -0.04 1.68 1.47 1dvvA19 LYS 10 HE2 -0.06 -0.09 -0.04 -0.04 2.99 2.77 1dvvA19 LYS 10 HE3 -0.03 0.02 -0.12 -0.04 2.99 2.81 1dvvA19 GLY 11 H -0.02 0.16 -0.37 -0.55 8.43 7.66 1dvvA19 GLY 11 HA2 0.02 0.04 0.30 -0.51 4.01 3.85 1dvvA19 GLY 11 HA3 0.02 0.23 0.75 -0.51 4.01 4.50 1dvvA19 CYS 12 H 0.02 0.31 0.10 -0.55 8.50 8.38 1dvvA19 CYS 12 HA 0.24 0.11 0.44 -0.75 4.58 4.62 1dvvA19 CYS 12 HB2 -0.01 0.01 0.17 -0.04 2.97 3.11 1dvvA19 CYS 12 HB3 0.32 -0.02 0.07 -0.04 2.97 3.31 1dvvA19 MET 13 H 0.12 0.30 -0.08 -0.55 8.47 8.26 1dvvA19 MET 13 HA 0.40 0.10 0.48 -0.75 4.52 4.74 1dvvA19 MET 13 HB2 0.10 0.00 -0.00 -0.04 2.15 2.21 1dvvA19 MET 13 HB3 0.15 0.03 0.08 -0.04 2.03 2.25 1dvvA19 MET 13 HG2 0.67 -0.00 -0.08 -0.04 2.63 3.17 1dvvA19 MET 13 HG3 0.17 -0.00 -0.11 -0.04 2.56 2.58 1dvvA19 MET 13 HE3 0.39 -0.01 0.00 -0.04 2.10 2.45 1dvvA19 ALA 14 H 0.10 0.24 -0.88 -0.55 8.40 7.31 1dvvA19 ALA 14 HA 0.03 0.12 0.66 -0.75 4.34 4.40 1dvvA19 ALA 14 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1dvvA19 CYS 15 H 0.02 0.21 -0.03 -0.55 8.50 8.16 1dvvA19 CYS 15 HA -0.12 0.16 0.85 -0.75 4.58 4.73 1dvvA19 CYS 15 HB2 -0.11 0.10 0.12 -0.04 2.97 3.05 1dvvA19 CYS 15 HB3 -0.32 -0.07 0.04 -0.04 2.97 2.58 1dvvA19 HIS 16 H 0.02 0.19 0.00 -0.55 8.41 8.09 1dvvA19 HIS 16 HA -0.35 0.16 0.78 -0.75 4.63 4.47 1dvvA19 HIS 16 HB2 -0.22 0.31 0.14 -0.04 3.26 3.45 1dvvA19 HIS 16 HB3 -1.88 -0.11 -0.11 -0.04 3.20 1.05 1dvvA19 HIS 16 HD2 -0.60 0.16 -0.30 -0.04 6.97 6.19 1dvvA19 HIS 16 HE1 -0.04 0.02 -0.03 -0.04 7.75 7.66 1dvvA19 ALA 17 H -0.25 0.29 -0.03 -0.55 8.40 7.86 1dvvA19 ALA 17 HA -0.01 0.24 0.86 -0.75 4.34 4.68 1dvvA19 ALA 17 HB3 -0.07 0.01 -0.18 -0.04 1.41 1.13 1dvvA19 ILE 18 H 0.05 0.29 0.13 -0.55 8.25 8.17 1dvvA19 ILE 18 HA 0.02 0.02 0.43 -0.75 4.18 3.89 1dvvA19 ILE 18 HB -0.00 0.01 0.11 -0.04 1.89 1.97 1dvvA19 ILE 18 HG12 0.00 0.04 0.11 -0.04 1.49 1.60 1dvvA19 ILE 18 HG13 0.10 0.03 0.15 -0.04 1.21 1.45 1dvvA19 ILE 18 HG23 -0.07 0.03 0.10 -0.04 0.93 0.96 1dvvA19 ILE 18 HD13 0.04 0.02 0.05 -0.04 0.88 0.96 1dvvA19 ASP 19 H -0.04 -0.21 -0.71 -0.55 8.40 6.89 1dvvA19 ASP 19 HA -0.06 0.07 0.78 -0.75 4.63 4.66 1dvvA19 ASP 19 HB2 -0.03 -0.12 -0.14 -0.04 2.71 2.38 1dvvA19 ASP 19 HB3 -0.03 0.05 -0.07 -0.04 2.70 2.62 1dvvA19 THR 20 H -0.04 -0.19 0.03 -0.55 8.28 7.54 1dvvA19 THR 20 HA -0.04 0.15 0.41 -0.75 4.39 4.15 1dvvA19 THR 20 HB -0.04 -0.01 0.09 -0.04 4.32 4.32 1dvvA19 THR 20 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 1dvvA19 LYS 21 H -0.05 0.16 0.03 -0.55 8.42 8.00 1dvvA19 LYS 21 HA -0.11 0.18 0.82 -0.75 4.32 4.46 1dvvA19 LYS 21 HB2 -0.06 -0.02 -0.15 -0.04 1.87 1.60 1dvvA19 LYS 21 HB3 -0.05 0.00 0.17 -0.04 1.79 1.88 1dvvA19 LYS 21 HG2 -0.07 0.13 -0.24 -0.04 1.46 1.24 1dvvA19 LYS 21 HG3 -0.10 -0.04 -0.05 -0.04 1.46 1.23 1dvvA19 LYS 21 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 1dvvA19 LYS 21 HD3 -0.03 -0.04 -0.03 -0.04 1.68 1.54 1dvvA19 LYS 21 HE2 -0.03 0.09 -0.11 -0.04 2.99 2.90 1dvvA19 LYS 21 HE3 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1dvvA19 MET 22 H -0.12 0.08 -0.15 -0.55 8.47 7.74 1dvvA19 MET 22 HA -0.06 0.09 0.55 -0.75 4.52 4.35 1dvvA19 MET 22 HB2 -0.12 -0.03 -0.17 -0.04 2.15 1.78 1dvvA19 MET 22 HB3 -0.09 0.09 0.02 -0.04 2.03 2.01 1dvvA19 MET 22 HG2 -0.05 -0.00 -0.12 -0.04 2.63 2.42 1dvvA19 MET 22 HG3 -0.05 -0.11 -0.24 -0.04 2.56 2.13 1dvvA19 MET 22 HE3 -0.01 -0.04 -0.23 -0.04 2.10 1.79 1dvvA19 VAL 23 H -0.18 0.36 0.20 -0.55 8.24 8.07 1dvvA19 VAL 23 HA -0.09 0.14 0.79 -0.75 4.13 4.22 1dvvA19 VAL 23 HB -0.22 0.05 0.29 -0.04 2.12 2.20 1dvvA19 VAL 23 HG13 -0.11 -0.01 -0.03 -0.04 0.97 0.78 1dvvA19 VAL 23 HG23 -0.08 -0.01 -0.00 -0.04 0.95 0.81 1dvvA19 GLY 24 H -0.39 0.35 0.21 -0.55 8.43 8.05 1dvvA19 GLY 24 HA2 -0.17 0.20 0.80 -0.51 4.01 4.33 1dvvA19 GLY 24 HA3 -0.40 0.01 0.28 -0.51 4.01 3.39 1dvvA19 PRO 25 HA -0.27 0.04 0.38 -0.51 4.44 4.08 1dvvA19 PRO 25 HB2 -1.20 0.09 -0.04 -0.04 2.28 1.09 1dvvA19 PRO 25 HB3 -0.68 0.03 0.05 -0.04 2.02 1.39 1dvvA19 PRO 25 HG2 -2.20 0.03 0.06 -0.04 2.03 -0.12 1dvvA19 PRO 25 HG3 -0.67 0.02 0.05 -0.04 2.03 1.40 1dvvA19 PRO 25 HD2 -0.23 0.10 0.17 -0.04 3.68 3.68 1dvvA19 PRO 25 HD3 -0.19 0.16 0.19 -0.04 3.65 3.76 1dvvA19 ALA 26 H -0.22 0.13 0.17 -0.55 8.40 7.94 1dvvA19 ALA 26 HA -0.23 -0.04 0.38 -0.75 4.34 3.70 1dvvA19 ALA 26 HB3 -0.13 -0.05 -0.03 -0.04 1.41 1.15 1dvvA19 TYR 27 H -0.24 0.27 -0.06 -0.55 8.29 7.70 1dvvA19 TYR 27 HA -0.38 0.12 0.40 -0.75 4.56 3.94 1dvvA19 TYR 27 HB2 -0.34 -0.15 0.13 -0.04 3.06 2.67 1dvvA19 TYR 27 HB3 -0.51 0.17 0.09 -0.04 2.98 2.69 1dvvA19 TYR 27 HD2 -0.39 -0.04 -0.08 -0.04 7.15 6.60 1dvvA19 TYR 27 HE2 -0.10 0.03 -0.13 -0.04 6.85 6.61 1dvvA19 LYS 28 H -0.07 0.29 0.11 -0.55 8.42 8.20 1dvvA19 LYS 28 HA -0.09 0.17 0.31 -0.75 4.32 3.96 1dvvA19 LYS 28 HB2 -0.07 0.33 0.30 -0.04 1.87 2.38 1dvvA19 LYS 28 HB3 -0.05 -0.00 -0.00 -0.04 1.79 1.69 1dvvA19 LYS 28 HG2 -0.08 0.15 -0.18 -0.04 1.46 1.31 1dvvA19 LYS 28 HG3 -0.08 -0.23 -0.37 -0.04 1.46 0.73 1dvvA19 LYS 28 HD2 -0.04 0.07 0.00 -0.04 1.69 1.68 1dvvA19 LYS 28 HD3 -0.03 -0.04 -0.06 -0.04 1.68 1.51 1dvvA19 LYS 28 HE2 -0.04 0.09 -0.04 -0.04 2.99 2.96 1dvvA19 LYS 28 HE3 -0.03 0.02 0.03 -0.04 2.99 2.97 1dvvA19 ASP 29 H -0.09 0.09 -0.42 -0.55 8.40 7.43 1dvvA19 ASP 29 HA -0.00 0.03 0.33 -0.75 4.63 4.23 1dvvA19 ASP 29 HB2 -0.16 0.04 -0.04 -0.04 2.71 2.51 1dvvA19 ASP 29 HB3 -0.09 0.01 -0.06 -0.04 2.70 2.51 1dvvA19 VAL 30 H -0.20 0.49 -0.45 -0.55 8.24 7.53 1dvvA19 VAL 30 HA -0.12 -0.02 0.35 -0.75 4.13 3.58 1dvvA19 VAL 30 HB -0.14 0.24 0.16 -0.04 2.12 2.33 1dvvA19 VAL 30 HG13 0.01 -0.05 -0.08 -0.04 0.97 0.80 1dvvA19 VAL 30 HG23 -0.74 -0.06 -0.06 -0.04 0.95 0.05 1dvvA19 ALA 31 H -0.00 0.49 -0.28 -0.55 8.40 8.06 1dvvA19 ALA 31 HA 0.12 -0.05 0.39 -0.75 4.34 4.04 1dvvA19 ALA 31 HB3 -0.00 0.03 0.06 -0.04 1.41 1.45 1dvvA19 ALA 32 H 0.08 0.43 -0.22 -0.55 8.40 8.14 1dvvA19 ALA 32 HA 0.07 0.01 0.42 -0.75 4.34 4.09 1dvvA19 ALA 32 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 1dvvA19 LYS 33 H 0.30 0.35 -0.34 -0.55 8.42 8.18 1dvvA19 LYS 33 HA 0.13 0.10 0.61 -0.75 4.32 4.41 1dvvA19 LYS 33 HB2 0.54 0.07 0.10 -0.04 1.87 2.54 1dvvA19 LYS 33 HB3 0.63 0.01 0.10 -0.04 1.79 2.49 1dvvA19 LYS 33 HG2 0.02 0.00 0.04 -0.04 1.46 1.49 1dvvA19 LYS 33 HG3 0.20 -0.04 0.01 -0.04 1.46 1.60 1dvvA19 LYS 33 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.71 1dvvA19 LYS 33 HD3 -0.61 0.01 -0.02 -0.04 1.68 1.03 1dvvA19 LYS 33 HE2 -0.43 -0.01 -0.10 -0.04 2.99 2.42 1dvvA19 LYS 33 HE3 -0.17 -0.03 -0.02 -0.04 2.99 2.73 1dvvA19 TYR 34 H 0.55 0.53 0.06 -0.55 8.29 8.88 1dvvA19 TYR 34 HA -0.00 0.05 0.40 -0.75 4.56 4.25 1dvvA19 TYR 34 HB2 0.15 0.21 0.15 -0.04 3.06 3.53 1dvvA19 TYR 34 HB3 0.07 -0.19 0.08 -0.04 2.98 2.90 1dvvA19 TYR 34 HD2 0.07 -0.06 0.04 -0.04 7.15 7.16 1dvvA19 TYR 34 HE2 -0.90 0.00 -0.03 -0.04 6.85 5.88 1dvvA19 ALA 35 H 0.16 0.17 -0.91 -0.55 8.40 7.28 1dvvA19 ALA 35 HA 0.08 -0.14 0.40 -0.75 4.34 3.92 1dvvA19 ALA 35 HB3 0.06 0.01 0.09 -0.04 1.41 1.54 1dvvA19 GLY 36 H 0.05 0.07 0.29 -0.55 8.43 8.30 1dvvA19 GLY 36 HA2 0.01 -0.04 0.33 -0.51 4.01 3.80 1dvvA19 GLY 36 HA3 0.00 0.20 0.70 -0.51 4.01 4.40 1dvvA19 GLN 37 H 0.04 0.48 0.19 -0.55 8.47 8.64 1dvvA19 GLN 37 HA 0.00 0.09 0.45 -0.75 4.36 4.15 1dvvA19 GLN 37 HB2 0.09 0.08 0.23 -0.04 2.15 2.51 1dvvA19 GLN 37 HB3 0.08 -0.11 -0.06 -0.04 2.02 1.88 1dvvA19 GLN 37 HG2 -0.04 0.03 0.01 -0.04 2.40 2.36 1dvvA19 GLN 37 HG3 -0.06 0.12 0.07 -0.04 2.39 2.49 1dvvA19 GLN 37 HE21 -0.05 0.03 -0.02 -0.04 6.97 6.90 1dvvA19 GLN 37 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 1dvvA19 ALA 38 H 0.02 0.18 0.10 -0.55 8.40 8.15 1dvvA19 ALA 38 HA 0.02 0.16 0.57 -0.75 4.34 4.35 1dvvA19 ALA 38 HB3 0.01 0.02 0.19 -0.04 1.41 1.59 1dvvA19 GLY 39 H 0.06 0.31 -0.49 -0.55 8.43 7.76 1dvvA19 GLY 39 HA2 0.05 0.00 0.30 -0.51 4.01 3.85 1dvvA19 GLY 39 HA3 0.05 0.27 0.91 -0.51 4.01 4.73 1dvvA19 ALA 40 H 0.10 0.22 0.09 -0.55 8.40 8.26 1dvvA19 ALA 40 HA 0.22 0.13 0.43 -0.75 4.34 4.36 1dvvA19 ALA 40 HB3 0.22 0.05 0.09 -0.04 1.41 1.74 1dvvA19 GLU 41 H 0.08 0.07 -0.21 -0.55 8.60 7.99 1dvvA19 GLU 41 HA 0.04 0.13 0.35 -0.75 4.29 4.06 1dvvA19 GLU 41 HB2 0.04 0.08 -0.03 -0.04 2.09 2.15 1dvvA19 GLU 41 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 1dvvA19 GLU 41 HG2 0.04 -0.01 -0.08 -0.04 2.34 2.25 1dvvA19 GLU 41 HG3 0.03 -0.01 -0.06 -0.04 2.34 2.26 1dvvA19 ALA 42 H 0.08 0.11 -0.33 -0.55 8.40 7.71 1dvvA19 ALA 42 HA 0.07 0.06 0.39 -0.75 4.34 4.10 1dvvA19 ALA 42 HB3 0.07 0.07 0.09 -0.04 1.41 1.60 1dvvA19 TYR 43 H 0.21 0.35 -0.12 -0.55 8.29 8.19 1dvvA19 TYR 43 HA 0.04 0.04 0.40 -0.75 4.56 4.30 1dvvA19 TYR 43 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 1dvvA19 TYR 43 HB3 0.08 0.08 0.08 -0.04 2.98 3.18 1dvvA19 TYR 43 HD2 0.07 -0.04 0.04 -0.04 7.15 7.18 1dvvA19 TYR 43 HE2 0.05 0.04 -0.05 -0.04 6.85 6.84 1dvvA19 LEU 44 H 0.08 0.26 -0.65 -0.55 8.37 7.51 1dvvA19 LEU 44 HA -0.16 0.05 0.41 -0.75 4.35 3.90 1dvvA19 LEU 44 HB2 0.02 0.03 0.28 -0.04 1.64 1.92 1dvvA19 LEU 44 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 1dvvA19 LEU 44 HG -0.03 0.09 0.03 -0.04 1.64 1.69 1dvvA19 LEU 44 HD13 -0.02 -0.07 -0.20 -0.04 0.93 0.60 1dvvA19 LEU 44 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 1dvvA19 ALA 45 H 0.04 0.42 -0.34 -0.55 8.40 7.98 1dvvA19 ALA 45 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1dvvA19 ALA 45 HB3 0.04 0.01 0.01 -0.04 1.41 1.43 1dvvA19 GLN 46 H 0.08 0.35 -0.20 -0.55 8.47 8.15 1dvvA19 GLN 46 HA 0.06 0.06 0.49 -0.75 4.36 4.22 1dvvA19 GLN 46 HB2 0.26 0.06 0.16 -0.04 2.15 2.59 1dvvA19 GLN 46 HB3 0.18 0.02 0.01 -0.04 2.02 2.19 1dvvA19 GLN 46 HG2 0.08 -0.02 -0.01 -0.04 2.40 2.41 1dvvA19 GLN 46 HG3 0.12 0.04 -0.01 -0.04 2.39 2.49 1dvvA19 GLN 46 HE21 0.11 -0.02 -0.05 -0.04 6.97 6.97 1dvvA19 GLN 46 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.67 1dvvA19 ARG 47 H -0.07 0.38 -0.32 -0.55 8.46 7.90 1dvvA19 ARG 47 HA -0.01 0.15 0.54 -0.75 4.34 4.26 1dvvA19 ARG 47 HB2 -0.28 0.07 0.12 -0.04 1.90 1.77 1dvvA19 ARG 47 HB3 -0.13 -0.03 -0.01 -0.04 1.80 1.59 1dvvA19 ARG 47 HG2 -0.21 -0.07 -0.15 -0.04 1.67 1.20 1dvvA19 ARG 47 HG3 -1.44 -0.01 -0.06 -0.04 1.67 0.12 1dvvA19 ARG 47 HD2 -0.15 -0.00 -0.09 -0.04 3.22 2.93 1dvvA19 ARG 47 HD3 -0.04 0.00 -0.11 -0.04 3.22 3.04 1dvvA19 ILE 48 H -0.01 0.23 -0.40 -0.55 8.25 7.52 1dvvA19 ILE 48 HA 0.03 0.11 0.60 -0.75 4.18 4.18 1dvvA19 ILE 48 HB 0.02 0.05 0.26 -0.04 1.89 2.17 1dvvA19 ILE 48 HG12 0.05 -0.07 0.00 -0.04 1.49 1.44 1dvvA19 ILE 48 HG13 0.00 0.02 0.03 -0.04 1.21 1.22 1dvvA19 ILE 48 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.82 1dvvA19 ILE 48 HD13 0.02 -0.08 -0.19 -0.04 0.88 0.60 1dvvA19 LYS 49 H 0.02 0.31 -0.21 -0.55 8.42 7.98 1dvvA19 LYS 49 HA 0.02 0.04 0.57 -0.75 4.32 4.20 1dvvA19 LYS 49 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 1dvvA19 LYS 49 HB3 0.03 0.04 0.04 -0.04 1.79 1.85 1dvvA19 LYS 49 HG2 0.02 0.03 0.08 -0.04 1.46 1.55 1dvvA19 LYS 49 HG3 0.01 0.04 0.02 -0.04 1.46 1.49 1dvvA19 LYS 49 HD2 0.01 -0.08 -0.04 -0.04 1.69 1.54 1dvvA19 LYS 49 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 1dvvA19 LYS 49 HE2 0.03 0.07 -0.01 -0.04 2.99 3.04 1dvvA19 LYS 49 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1dvvA19 ASN 50 H 0.03 -0.02 -0.54 -0.55 8.53 7.45 1dvvA19 ASN 50 HA 0.03 0.14 0.89 -0.75 4.76 5.07 1dvvA19 ASN 50 HB2 0.04 0.10 0.04 -0.04 2.88 3.02 1dvvA19 ASN 50 HB3 0.04 0.12 0.01 -0.04 2.79 2.92 1dvvA19 ASN 50 HD21 0.03 -0.07 0.01 -0.04 7.03 6.96 1dvvA19 ASN 50 HD22 0.04 -0.00 -0.00 -0.04 7.74 7.73 1dvvA19 GLY 51 H 0.03 -0.07 -0.28 -0.55 8.43 7.56 1dvvA19 GLY 51 HA2 0.04 -0.02 0.34 -0.51 4.01 3.87 1dvvA19 GLY 51 HA3 0.04 0.17 -0.02 -0.51 4.01 3.68 1dvvA19 SER 52 H 0.05 0.02 0.32 -0.55 8.46 8.30 1dvvA19 SER 52 HA 0.04 0.05 0.38 -0.75 4.49 4.20 1dvvA19 SER 52 HB2 0.04 -0.07 -0.76 -0.04 3.95 3.12 1dvvA19 SER 52 HB3 0.06 0.04 -0.06 -0.04 3.93 3.93 1dvvA19 GLN 53 H 0.05 0.15 0.13 -0.55 8.47 8.25 1dvvA19 GLN 53 HA 0.07 0.13 0.77 -0.75 4.36 4.57 1dvvA19 GLN 53 HB2 0.04 0.07 0.06 -0.04 2.15 2.28 1dvvA19 GLN 53 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 1dvvA19 GLN 53 HG2 0.04 -0.10 -0.02 -0.04 2.40 2.28 1dvvA19 GLN 53 HG3 0.03 0.03 -0.01 -0.04 2.39 2.41 1dvvA19 GLN 53 HE21 0.03 0.01 0.04 -0.04 6.97 7.02 1dvvA19 GLN 53 HE22 0.04 0.03 -0.01 -0.04 7.69 7.70 1dvvA19 GLY 54 H 0.05 0.24 0.10 -0.55 8.43 8.28 1dvvA19 GLY 54 HA2 0.03 0.02 0.21 -0.51 4.01 3.76 1dvvA19 GLY 54 HA3 0.03 0.09 0.39 -0.51 4.01 4.02 1dvvA19 VAL 55 H 0.09 -0.05 -0.41 -0.55 8.24 7.32 1dvvA19 VAL 55 HA -0.01 0.19 0.65 -0.75 4.13 4.21 1dvvA19 VAL 55 HB 0.28 -0.18 0.15 -0.04 2.12 2.33 1dvvA19 VAL 55 HG13 0.16 0.00 -0.06 -0.04 0.97 1.03 1dvvA19 VAL 55 HG23 0.09 0.03 -0.30 -0.04 0.95 0.73 1dvvA19 TRP 56 H 0.31 -0.00 0.14 -0.55 7.97 7.87 1dvvA19 TRP 56 HA 0.08 0.24 0.86 -0.75 4.62 5.05 1dvvA19 TRP 56 HB2 0.04 -0.02 0.14 -0.04 3.23 3.34 1dvvA19 TRP 56 HB3 0.04 0.02 0.02 -0.04 3.23 3.26 1dvvA19 TRP 56 HD1 0.02 -0.03 -0.08 -0.04 7.22 7.10 1dvvA19 TRP 56 HE1 -0.24 -0.01 -0.06 -0.04 10.20 9.85 1dvvA19 TRP 56 HE3 0.07 -0.01 0.02 -0.04 7.59 7.63 1dvvA19 TRP 56 HZ2 -0.31 0.02 0.06 -0.04 7.44 7.16 1dvvA19 TRP 56 HZ3 0.09 -0.01 -0.03 -0.04 7.13 7.14 1dvvA19 TRP 56 HH2 0.18 0.02 0.11 -0.04 7.19 7.47 1dvvA19 GLY 57 H 0.22 -0.00 0.18 -0.55 8.43 8.29 1dvvA19 GLY 57 HA2 0.09 0.18 0.48 -0.51 4.01 4.26 1dvvA19 GLY 57 HA3 0.11 0.10 0.33 -0.51 4.01 4.05 1dvvA19 PRO 58 HA 0.04 0.03 0.42 -0.51 4.44 4.42 1dvvA19 PRO 58 HB2 0.02 0.07 0.11 -0.04 2.28 2.44 1dvvA19 PRO 58 HB3 0.03 0.02 0.15 -0.04 2.02 2.17 1dvvA19 PRO 58 HG2 0.03 0.07 0.06 -0.04 2.03 2.14 1dvvA19 PRO 58 HG3 0.03 0.04 0.08 -0.04 2.03 2.14 1dvvA19 PRO 58 HD2 0.05 0.17 0.15 -0.04 3.68 4.01 1dvvA19 PRO 58 HD3 0.05 0.16 0.21 -0.04 3.65 4.03 1dvvA19 ILE 59 H 0.07 -0.02 -0.97 -0.55 8.25 6.78 1dvvA19 ILE 59 HA 0.02 0.23 0.86 -0.75 4.18 4.54 1dvvA19 ILE 59 HB 0.02 -0.05 0.14 -0.04 1.89 1.97 1dvvA19 ILE 59 HG12 0.01 0.05 -0.23 -0.04 1.49 1.28 1dvvA19 ILE 59 HG13 0.04 -0.18 -0.15 -0.04 1.21 0.87 1dvvA19 ILE 59 HG23 -0.01 0.02 -0.04 -0.04 0.93 0.85 1dvvA19 ILE 59 HD13 -0.01 0.04 0.01 -0.04 0.88 0.88 1dvvA19 PRO 60 HA 0.06 0.22 0.21 -0.51 4.44 4.42 1dvvA19 PRO 60 HB2 0.03 0.11 -0.24 -0.04 2.28 2.14 1dvvA19 PRO 60 HB3 0.04 -0.12 -0.35 -0.04 2.02 1.55 1dvvA19 PRO 60 HG2 0.02 0.05 0.01 -0.04 2.03 2.08 1dvvA19 PRO 60 HG3 0.03 -0.04 0.01 -0.04 2.03 1.99 1dvvA19 PRO 60 HD2 0.02 0.14 0.21 -0.04 3.68 4.01 1dvvA19 PRO 60 HD3 0.04 0.15 -0.46 -0.04 3.65 3.34 1dvvA19 MET 61 H 0.07 0.35 0.32 -0.55 8.47 8.66 1dvvA19 MET 61 HA 0.03 0.12 0.50 -0.75 4.52 4.40 1dvvA19 MET 61 HB2 0.09 -0.01 0.16 -0.04 2.15 2.35 1dvvA19 MET 61 HB3 0.07 -0.17 0.29 -0.04 2.03 2.17 1dvvA19 MET 61 HG2 0.06 0.14 -0.37 -0.04 2.63 2.42 1dvvA19 MET 61 HG3 0.07 0.02 0.03 -0.04 2.56 2.63 1dvvA19 MET 61 HE3 0.05 -0.07 0.02 -0.04 2.10 2.07 1dvvA19 PRO 62 HA 0.02 0.09 0.38 -0.51 4.44 4.42 1dvvA19 PRO 62 HB2 0.01 0.08 -0.05 -0.04 2.28 2.28 1dvvA19 PRO 62 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1dvvA19 PRO 62 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 1dvvA19 PRO 62 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1dvvA19 PRO 62 HD2 0.02 0.03 0.19 -0.04 3.68 3.87 1dvvA19 PRO 62 HD3 0.00 0.26 0.26 -0.04 3.65 4.14 1dvvA19 PRO 63 HA 0.03 -0.06 -0.23 -0.51 4.44 3.67 1dvvA19 PRO 63 HB2 0.02 -0.01 -0.08 -0.04 2.28 2.17 1dvvA19 PRO 63 HB3 0.02 -0.01 -0.04 -0.04 2.02 1.95 1dvvA19 PRO 63 HG2 0.02 -0.09 0.06 -0.04 2.03 1.97 1dvvA19 PRO 63 HG3 0.02 0.20 0.12 -0.04 2.03 2.33 1dvvA19 PRO 63 HD2 0.02 -0.02 0.16 -0.04 3.68 3.80 1dvvA19 PRO 63 HD3 0.02 0.23 0.17 -0.04 3.65 4.04 1dvvA19 ASN 64 H 0.02 0.19 0.05 -0.55 8.53 8.25 1dvvA19 ASN 64 HA 0.01 0.21 0.80 -0.75 4.76 5.03 1dvvA19 ASN 64 HB2 0.02 0.05 0.12 -0.04 2.88 3.03 1dvvA19 ASN 64 HB3 0.01 -0.18 0.15 -0.04 2.79 2.73 1dvvA19 ASN 64 HD21 0.04 0.01 -0.09 -0.04 7.03 6.95 1dvvA19 ASN 64 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.70 1dvvA19 ALA 65 H 0.00 0.16 0.08 -0.55 8.40 8.10 1dvvA19 ALA 65 HA 0.00 0.26 0.79 -0.75 4.34 4.65 1dvvA19 ALA 65 HB3 -0.00 0.01 0.07 -0.04 1.41 1.44 1dvvA19 VAL 66 H 0.00 0.17 -0.29 -0.55 8.24 7.57 1dvvA19 VAL 66 HA -0.02 0.01 0.47 -0.75 4.13 3.84 1dvvA19 VAL 66 HB -0.02 -0.07 -0.15 -0.04 2.12 1.83 1dvvA19 VAL 66 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.89 1dvvA19 VAL 66 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1dvvA19 SER 67 H -0.02 0.13 0.20 -0.55 8.46 8.23 1dvvA19 SER 67 HA -0.00 0.13 0.31 -0.75 4.49 4.18 1dvvA19 SER 67 HB2 -0.02 0.10 0.19 -0.04 3.95 4.18 1dvvA19 SER 67 HB3 -0.01 -0.22 -0.00 -0.04 3.93 3.66 1dvvA19 ASP 68 H 0.00 0.18 0.18 -0.55 8.40 8.21 1dvvA19 ASP 68 HA 0.01 0.18 0.42 -0.75 4.63 4.49 1dvvA19 ASP 68 HB2 0.01 0.06 0.19 -0.04 2.71 2.93 1dvvA19 ASP 68 HB3 0.01 -0.06 0.13 -0.04 2.70 2.73 1dvvA19 ASP 69 H -0.00 0.12 -0.11 -0.55 8.40 7.86 1dvvA19 ASP 69 HA 0.00 0.09 0.39 -0.75 4.63 4.36 1dvvA19 ASP 69 HB2 -0.00 -0.02 0.10 -0.04 2.71 2.74 1dvvA19 ASP 69 HB3 -0.01 0.06 -0.09 -0.04 2.70 2.62 1dvvA19 GLU 70 H -0.01 0.12 -0.77 -0.55 8.60 7.39 1dvvA19 GLU 70 HA -0.04 0.08 0.44 -0.75 4.29 4.01 1dvvA19 GLU 70 HB2 -0.02 0.25 -0.15 -0.04 2.09 2.13 1dvvA19 GLU 70 HB3 -0.05 0.02 -0.03 -0.04 1.99 1.89 1dvvA19 GLU 70 HG2 -0.02 -0.11 -0.05 -0.04 2.34 2.12 1dvvA19 GLU 70 HG3 -0.03 -0.00 0.06 -0.04 2.34 2.32 1dvvA19 ALA 71 H -0.00 0.66 -0.14 -0.55 8.40 8.37 1dvvA19 ALA 71 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1dvvA19 ALA 71 HB3 0.01 0.06 0.08 -0.04 1.41 1.52 1dvvA19 GLN 72 H 0.01 0.35 -0.41 -0.55 8.47 7.87 1dvvA19 GLN 72 HA 0.03 0.07 0.43 -0.75 4.36 4.14 1dvvA19 GLN 72 HB2 0.02 0.02 0.07 -0.04 2.15 2.22 1dvvA19 GLN 72 HB3 0.01 0.09 0.15 -0.04 2.02 2.24 1dvvA19 GLN 72 HG2 0.02 0.04 -0.19 -0.04 2.40 2.23 1dvvA19 GLN 72 HG3 0.03 -0.08 -0.10 -0.04 2.39 2.20 1dvvA19 GLN 72 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.93 1dvvA19 GLN 72 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 1dvvA19 THR 73 H 0.00 0.41 -0.24 -0.55 8.28 7.91 1dvvA19 THR 73 HA 0.04 0.03 0.42 -0.75 4.39 4.12 1dvvA19 THR 73 HB -0.04 0.09 0.05 -0.04 4.32 4.37 1dvvA19 THR 73 HG23 -0.01 -0.02 0.05 -0.04 1.22 1.20 1dvvA19 LEU 74 H 0.01 0.28 -0.58 -0.55 8.37 7.53 1dvvA19 LEU 74 HA 0.08 0.01 0.43 -0.75 4.35 4.12 1dvvA19 LEU 74 HB2 0.02 0.07 0.20 -0.04 1.64 1.90 1dvvA19 LEU 74 HB3 0.06 -0.02 0.00 -0.04 1.64 1.65 1dvvA19 LEU 74 HG -0.09 0.15 0.01 -0.04 1.64 1.67 1dvvA19 LEU 74 HD13 -0.04 -0.04 -0.22 -0.04 0.93 0.59 1dvvA19 LEU 74 HD23 -0.23 -0.02 -0.03 -0.04 0.89 0.58 1dvvA19 ALA 75 H 0.05 0.44 -0.30 -0.55 8.40 8.04 1dvvA19 ALA 75 HA 0.02 0.08 0.46 -0.75 4.34 4.14 1dvvA19 ALA 75 HB3 0.03 -0.00 0.12 -0.04 1.41 1.51 1dvvA19 LYS 76 H 0.05 0.54 -0.03 -0.55 8.42 8.43 1dvvA19 LYS 76 HA 0.02 0.01 0.35 -0.75 4.32 3.95 1dvvA19 LYS 76 HB2 0.05 0.16 0.16 -0.04 1.87 2.19 1dvvA19 LYS 76 HB3 0.05 0.02 -0.05 -0.04 1.79 1.77 1dvvA19 LYS 76 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1dvvA19 LYS 76 HG3 0.03 -0.01 0.01 -0.04 1.46 1.45 1dvvA19 LYS 76 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1dvvA19 LYS 76 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1dvvA19 LYS 76 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1dvvA19 LYS 76 HE3 0.02 0.01 -0.01 -0.04 2.99 2.96 1dvvA19 TRP 77 H 0.19 0.27 -0.70 -0.55 7.97 7.19 1dvvA19 TRP 77 HA -0.09 0.01 0.38 -0.75 4.62 4.16 1dvvA19 TRP 77 HB2 -0.10 0.08 0.12 -0.04 3.23 3.28 1dvvA19 TRP 77 HB3 -0.17 0.10 0.17 -0.04 3.23 3.30 1dvvA19 TRP 77 HD1 -0.09 -0.01 -0.05 -0.04 7.22 7.04 1dvvA19 TRP 77 HE1 -0.09 -0.05 -0.10 -0.04 10.20 9.92 1dvvA19 TRP 77 HE3 -0.42 0.19 0.00 -0.04 7.59 7.33 1dvvA19 TRP 77 HZ2 -0.07 -0.03 -0.06 -0.04 7.44 7.23 1dvvA19 TRP 77 HZ3 -0.66 0.04 -0.09 -0.04 7.13 6.37 1dvvA19 TRP 77 HH2 0.03 -0.01 -0.17 -0.04 7.19 7.00 1dvvA19 ILE 78 H -0.06 0.48 -0.22 -0.55 8.25 7.89 1dvvA19 ILE 78 HA -1.12 -0.07 0.34 -0.75 4.18 2.57 1dvvA19 ILE 78 HB -0.15 0.14 0.20 -0.04 1.89 2.04 1dvvA19 ILE 78 HG12 -0.55 -0.09 0.03 -0.04 1.49 0.85 1dvvA19 ILE 78 HG13 -0.18 0.07 0.15 -0.04 1.21 1.21 1dvvA19 ILE 78 HG23 -0.07 -0.05 -0.07 -0.04 0.93 0.70 1dvvA19 ILE 78 HD13 0.01 -0.01 -0.04 -0.04 0.88 0.80 1dvvA19 LEU 79 H -0.13 0.41 -0.19 -0.55 8.37 7.91 1dvvA19 LEU 79 HA -0.09 0.03 0.35 -0.75 4.35 3.89 1dvvA19 LEU 79 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 1dvvA19 LEU 79 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 1dvvA19 LEU 79 HG -0.03 -0.02 -0.05 -0.04 1.64 1.50 1dvvA19 LEU 79 HD13 -0.00 -0.03 -0.08 -0.04 0.93 0.78 1dvvA19 LEU 79 HD23 0.04 -0.03 -0.01 -0.04 0.89 0.85 1dvvA19 SER 80 H -0.18 0.16 -0.73 -0.55 8.46 7.16 1dvvA19 SER 80 HA -0.07 -0.00 0.51 -0.75 4.49 4.17 1dvvA19 SER 80 HB2 -0.02 -0.10 0.09 -0.04 3.95 3.88 1dvvA19 SER 80 HB3 -0.10 0.06 0.33 -0.04 3.93 4.18 1dvvA19 GLN 81 H -0.41 0.35 -0.30 -0.55 8.47 7.57 1dvvA19 GLN 81 HA -0.27 -0.09 0.31 -0.75 4.36 3.55 1dvvA19 GLN 81 HB2 -0.28 0.19 0.04 -0.04 2.15 2.06 1dvvA19 GLN 81 HB3 -0.25 -0.26 0.22 -0.04 2.02 1.69 1dvvA19 GLN 81 HG2 -1.01 0.37 0.25 -0.04 2.40 1.98 1dvvA19 GLN 81 HG3 -0.87 -0.19 0.08 -0.04 2.39 1.37 1dvvA19 GLN 81 HE21 -0.97 0.30 -0.04 -0.04 6.97 6.22 1dvvA19 GLN 81 HE22 -0.32 -0.11 -0.08 -0.04 7.69 7.14 1dvvA19 LYS 82 H -0.11 -0.04 0.10 -0.55 8.42 7.82 1dvvA19 LYS 82 HA -0.06 0.15 0.29 -0.75 4.32 3.94 1dvvA19 LYS 82 HB2 -0.05 0.27 -0.59 -0.04 1.87 1.45 1dvvA19 LYS 82 HB3 -0.03 -0.09 -0.00 -0.04 1.79 1.62 1dvvA19 LYS 82 HG2 -0.03 0.06 0.13 -0.04 1.46 1.58 1dvvA19 LYS 82 HG3 -0.03 0.00 0.04 -0.04 1.46 1.43 1dvvA19 LYS 82 HD2 -0.02 -0.06 0.04 -0.04 1.69 1.61 1dvvA19 LYS 82 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 1dvvA19 LYS 82 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1dvvA19 LYS 82 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94