============================================================================= 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. TYR 6 0.840 -3.610 -9.211 2.880 -99.200 -91.000 PHE 15 1.000 -2.497 -5.261 0.328 -99.200 -91.000 HIS 17 0.900 1.194 -7.483 -6.681 -99.200 -91.000 HIS 20 0.900 -0.527 0.358 -5.002 -99.200 -91.000 HIS 30 0.900 7.203 -6.578 -4.054 -99.200 -91.000 HIS 45 0.900 -2.139 2.069 9.970 -99.200 -91.000 HIS 53 0.900 -1.822 5.481 -0.774 -99.200 -91.000 HIS 66 0.900 -7.712 0.704 6.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA19 ALA 1 HA 0.06 -0.07 0.23 -0.75 4.34 3.80 1newA19 ALA 1 HB3 0.07 0.02 0.10 -0.04 1.41 1.56 1newA19 ASP 2 H 0.10 0.11 0.07 -0.55 8.40 8.14 1newA19 ASP 2 HA 0.09 -0.10 0.45 -0.75 4.63 4.31 1newA19 ASP 2 HB2 0.05 0.26 -0.03 -0.04 2.71 2.95 1newA19 ASP 2 HB3 0.05 -0.12 0.09 -0.04 2.70 2.67 1newA19 VAL 3 H 0.10 0.80 -0.39 -0.55 8.24 8.19 1newA19 VAL 3 HA 0.12 -0.01 0.85 -0.75 4.13 4.33 1newA19 VAL 3 HB 0.04 0.10 0.09 -0.04 2.12 2.32 1newA19 VAL 3 HG13 0.03 0.02 -0.03 -0.04 0.97 0.95 1newA19 VAL 3 HG23 0.04 -0.04 -0.08 -0.04 0.95 0.82 1newA19 VAL 4 H 0.10 0.81 0.37 -0.55 8.24 8.97 1newA19 VAL 4 HA 0.04 0.16 0.56 -0.75 4.13 4.14 1newA19 VAL 4 HB 0.22 -0.02 -0.02 -0.04 2.12 2.27 1newA19 VAL 4 HG13 0.19 0.01 0.03 -0.04 0.97 1.16 1newA19 VAL 4 HG23 0.07 -0.01 -0.23 -0.04 0.95 0.74 1newA19 THR 5 H -0.03 0.28 0.16 -0.55 8.28 8.14 1newA19 THR 5 HA -0.23 0.12 0.91 -0.75 4.39 4.44 1newA19 THR 5 HB -0.07 0.00 0.01 -0.04 4.32 4.22 1newA19 THR 5 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.96 1newA19 TYR 6 H -0.19 0.78 0.25 -0.55 8.29 8.59 1newA19 TYR 6 HA -0.15 0.10 0.86 -0.75 4.56 4.62 1newA19 TYR 6 HB2 -0.43 0.07 0.11 -0.04 3.06 2.77 1newA19 TYR 6 HB3 -0.09 0.04 -0.01 -0.04 2.98 2.88 1newA19 TYR 6 HD2 -0.28 -0.07 -0.26 -0.04 7.15 6.49 1newA19 TYR 6 HE2 0.06 0.00 -0.00 -0.04 6.85 6.87 1newA19 GLU 7 H -0.13 0.18 0.10 -0.55 8.60 8.20 1newA19 GLU 7 HA -0.02 -0.02 0.53 -0.75 4.29 4.03 1newA19 GLU 7 HB2 -0.06 0.03 0.12 -0.04 2.09 2.14 1newA19 GLU 7 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 1newA19 GLU 7 HG2 -0.04 0.01 0.02 -0.04 2.34 2.28 1newA19 GLU 7 HG3 -0.09 0.02 0.04 -0.04 2.34 2.27 1newA19 ASN 8 H 0.02 0.11 0.33 -0.55 8.53 8.44 1newA19 ASN 8 HA 0.02 0.21 0.76 -0.75 4.76 4.99 1newA19 ASN 8 HB2 0.11 0.06 -0.22 -0.04 2.88 2.79 1newA19 ASN 8 HB3 -0.02 -0.10 -0.18 -0.04 2.79 2.44 1newA19 ASN 8 HD21 0.10 0.21 -0.66 -0.04 7.03 6.64 1newA19 ASN 8 HD22 0.16 -0.01 -0.26 -0.04 7.74 7.60 1newA19 LYS 9 H -0.02 0.26 0.10 -0.55 8.42 8.21 1newA19 LYS 9 HA -0.02 0.12 0.44 -0.75 4.32 4.10 1newA19 LYS 9 HB2 -0.02 0.06 0.18 -0.04 1.87 2.04 1newA19 LYS 9 HB3 -0.02 0.01 0.10 -0.04 1.79 1.84 1newA19 LYS 9 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 1newA19 LYS 9 HG3 -0.05 -0.04 -0.09 -0.04 1.46 1.24 1newA19 LYS 9 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 1newA19 LYS 9 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 1newA19 LYS 9 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1newA19 LYS 9 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1newA19 LYS 10 H -0.07 -0.03 -0.83 -0.55 8.42 6.93 1newA19 LYS 10 HA -0.08 0.19 0.52 -0.75 4.32 4.19 1newA19 LYS 10 HB2 -0.51 -0.03 -0.08 -0.04 1.87 1.21 1newA19 LYS 10 HB3 -0.32 0.03 0.06 -0.04 1.79 1.53 1newA19 LYS 10 HG2 -0.13 -0.05 -0.29 -0.04 1.46 0.96 1newA19 LYS 10 HG3 -0.23 -0.01 -0.06 -0.04 1.46 1.12 1newA19 LYS 10 HD2 -0.07 -0.01 -0.00 -0.04 1.69 1.56 1newA19 LYS 10 HD3 -0.08 0.01 0.06 -0.04 1.68 1.63 1newA19 LYS 10 HE2 -0.03 -0.02 0.03 -0.04 2.99 2.93 1newA19 LYS 10 HE3 -0.05 0.22 0.15 -0.04 2.99 3.27 1newA19 GLY 11 H -0.01 0.28 0.04 -0.55 8.43 8.20 1newA19 GLY 11 HA2 0.01 -0.02 0.35 -0.51 4.01 3.85 1newA19 GLY 11 HA3 0.03 0.31 0.54 -0.51 4.01 4.39 1newA19 ASN 12 H 0.03 0.28 0.32 -0.55 8.53 8.61 1newA19 ASN 12 HA 0.04 -0.10 0.53 -0.75 4.76 4.48 1newA19 ASN 12 HB2 0.00 -0.05 -0.01 -0.04 2.88 2.78 1newA19 ASN 12 HB3 0.03 0.21 -0.25 -0.04 2.79 2.73 1newA19 ASN 12 HD21 0.00 0.11 -0.06 -0.04 7.03 7.04 1newA19 ASN 12 HD22 -0.03 -0.05 -0.19 -0.04 7.74 7.44 1newA19 VAL 13 H 0.01 0.45 0.14 -0.55 8.24 8.30 1newA19 VAL 13 HA -0.02 0.20 0.02 -0.75 4.13 3.58 1newA19 VAL 13 HB 0.10 0.05 0.05 -0.04 2.12 2.27 1newA19 VAL 13 HG13 0.07 0.01 -0.04 -0.04 0.97 0.97 1newA19 VAL 13 HG23 -0.13 0.03 -0.12 -0.04 0.95 0.68 1newA19 THR 14 H -0.03 0.31 0.10 -0.55 8.28 8.11 1newA19 THR 14 HA -0.14 0.06 0.89 -0.75 4.39 4.45 1newA19 THR 14 HB -0.01 0.05 0.09 -0.04 4.32 4.40 1newA19 THR 14 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1newA19 PHE 15 H -0.03 0.77 0.28 -0.55 8.34 8.80 1newA19 PHE 15 HA 0.06 0.13 0.77 -0.75 4.62 4.84 1newA19 PHE 15 HB2 -0.02 -0.14 0.03 -0.04 3.15 2.98 1newA19 PHE 15 HB3 -0.00 0.12 -0.06 -0.04 3.06 3.07 1newA19 PHE 15 HD2 -0.09 0.07 -0.25 -0.04 7.28 6.97 1newA19 PHE 15 HE2 -0.52 0.00 -0.13 -0.04 7.38 6.69 1newA19 PHE 15 HZ -0.72 -0.00 -0.10 -0.04 7.32 6.45 1newA19 ASP 16 H 0.02 0.21 0.12 -0.55 8.40 8.20 1newA19 ASP 16 HA 0.08 0.14 0.95 -0.75 4.63 5.05 1newA19 ASP 16 HB2 -0.55 0.07 0.05 -0.04 2.71 2.24 1newA19 ASP 16 HB3 -0.01 -0.26 0.08 -0.04 2.70 2.46 1newA19 HIS 17 H 0.20 0.58 0.31 -0.55 8.41 8.96 1newA19 HIS 17 HA 0.16 0.19 0.73 -0.75 4.63 4.96 1newA19 HIS 17 HB2 0.13 0.02 -0.37 -0.04 3.26 3.01 1newA19 HIS 17 HB3 0.09 -0.06 -0.07 -0.04 3.20 3.13 1newA19 HIS 17 HD2 0.10 0.01 0.08 -0.04 6.97 7.11 1newA19 HIS 17 HE1 0.09 0.03 -0.07 -0.04 7.75 7.76 1newA19 LYS 18 H 0.15 0.64 0.38 -0.55 8.42 9.03 1newA19 LYS 18 HA 0.04 0.11 0.59 -0.75 4.32 4.31 1newA19 LYS 18 HB2 0.06 0.05 0.32 -0.04 1.87 2.25 1newA19 LYS 18 HB3 0.04 0.07 0.03 -0.04 1.79 1.89 1newA19 LYS 18 HG2 0.02 -0.04 0.09 -0.04 1.46 1.49 1newA19 LYS 18 HG3 0.04 0.03 0.11 -0.04 1.46 1.60 1newA19 LYS 18 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1newA19 LYS 18 HD3 0.02 0.04 0.01 -0.04 1.68 1.71 1newA19 LYS 18 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.94 1newA19 LYS 18 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 1newA19 ALA 19 H 0.06 0.20 0.11 -0.55 8.40 8.23 1newA19 ALA 19 HA 0.03 0.11 0.22 -0.75 4.34 3.95 1newA19 ALA 19 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1newA19 HIS 20 H 0.15 -0.05 -0.62 -0.55 8.41 7.34 1newA19 HIS 20 HA 0.04 0.14 0.51 -0.75 4.63 4.56 1newA19 HIS 20 HB2 0.10 0.04 -0.22 -0.04 3.26 3.14 1newA19 HIS 20 HB3 0.05 -0.00 -0.12 -0.04 3.20 3.09 1newA19 HIS 20 HD2 0.05 0.02 0.01 -0.04 6.97 7.00 1newA19 HIS 20 HE1 0.06 0.01 0.08 -0.04 7.75 7.86 1newA19 ALA 21 H 0.15 0.45 -0.17 -0.55 8.40 8.28 1newA19 ALA 21 HA 0.05 -0.24 0.42 -0.75 4.34 3.82 1newA19 ALA 21 HB3 0.02 0.04 0.20 -0.04 1.41 1.63 1newA19 GLU 22 H 0.05 0.47 -0.34 -0.55 8.60 8.24 1newA19 GLU 22 HA 0.02 0.04 0.34 -0.75 4.29 3.93 1newA19 GLU 22 HB2 0.02 0.08 0.01 -0.04 2.09 2.16 1newA19 GLU 22 HB3 0.02 -0.01 0.11 -0.04 1.99 2.06 1newA19 GLU 22 HG2 0.02 -0.05 -0.06 -0.04 2.34 2.21 1newA19 GLU 22 HG3 0.03 0.08 -0.17 -0.04 2.34 2.24 1newA19 LYS 23 H 0.05 0.41 -0.44 -0.55 8.42 7.89 1newA19 LYS 23 HA 0.01 0.12 0.64 -0.75 4.32 4.35 1newA19 LYS 23 HB2 0.05 0.05 0.17 -0.04 1.87 2.10 1newA19 LYS 23 HB3 0.02 -0.03 0.01 -0.04 1.79 1.75 1newA19 LYS 23 HG2 0.02 0.00 -0.19 -0.04 1.46 1.25 1newA19 LYS 23 HG3 0.02 -0.04 0.00 -0.04 1.46 1.39 1newA19 LYS 23 HD2 0.00 -0.05 0.02 -0.04 1.69 1.62 1newA19 LYS 23 HD3 0.00 0.00 0.09 -0.04 1.68 1.73 1newA19 LYS 23 HE2 0.00 -0.05 -0.01 -0.04 2.99 2.90 1newA19 LYS 23 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1newA19 LEU 24 H 0.05 0.55 0.15 -0.55 8.37 8.57 1newA19 LEU 24 HA -0.00 0.11 0.26 -0.75 4.35 3.96 1newA19 LEU 24 HB2 0.02 -0.07 -0.18 -0.04 1.64 1.37 1newA19 LEU 24 HB3 -0.02 -0.14 -0.22 -0.04 1.64 1.23 1newA19 LEU 24 HG -0.03 0.06 -0.06 -0.04 1.64 1.57 1newA19 LEU 24 HD13 0.08 -0.04 -0.00 -0.04 0.93 0.93 1newA19 LEU 24 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.53 1newA19 GLY 25 H 0.02 0.53 0.16 -0.55 8.43 8.59 1newA19 GLY 25 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 1newA19 GLY 25 HA3 0.01 0.18 0.46 -0.51 4.01 4.15 1newA19 CYS 26 H 0.03 0.11 0.00 -0.55 8.50 8.09 1newA19 CYS 26 HA 0.10 0.03 0.40 -0.75 4.58 4.35 1newA19 CYS 26 HB2 0.02 0.10 0.13 -0.04 2.97 3.17 1newA19 CYS 26 HB3 0.04 -0.04 0.04 -0.04 2.97 2.97 1newA19 ASP 27 H 0.03 0.73 0.42 -0.55 8.40 9.03 1newA19 ASP 27 HA 0.07 -0.06 0.00 -0.75 4.63 3.89 1newA19 ASP 27 HB2 0.01 0.15 0.10 -0.04 2.71 2.93 1newA19 ASP 27 HB3 0.02 0.09 0.09 -0.04 2.70 2.85 1newA19 ALA 28 H 0.00 -0.02 -0.97 -0.55 8.40 6.86 1newA19 ALA 28 HA -0.02 0.16 0.72 -0.75 4.34 4.44 1newA19 ALA 28 HB3 -0.03 0.01 -0.03 -0.04 1.41 1.32 1newA19 CYS 29 H -0.04 0.31 0.04 -0.55 8.50 8.26 1newA19 CYS 29 HA -0.16 0.18 0.79 -0.75 4.58 4.63 1newA19 CYS 29 HB2 -0.23 -0.02 0.15 -0.04 2.97 2.82 1newA19 CYS 29 HB3 -0.38 -0.06 -0.01 -0.04 2.97 2.48 1newA19 HIS 30 H 0.02 0.40 0.19 -0.55 8.41 8.48 1newA19 HIS 30 HA -0.02 0.16 0.56 -0.75 4.63 4.57 1newA19 HIS 30 HB2 -0.01 -0.04 -0.15 -0.04 3.26 3.02 1newA19 HIS 30 HB3 -0.01 -0.11 0.01 -0.04 3.20 3.04 1newA19 HIS 30 HD2 -0.00 0.14 0.04 -0.04 6.97 7.09 1newA19 HIS 30 HE1 0.26 0.01 -0.06 -0.04 7.75 7.92 1newA19 GLU 31 H 0.11 0.12 -0.11 -0.55 8.60 8.17 1newA19 GLU 31 HA 0.03 0.20 0.64 -0.75 4.29 4.40 1newA19 GLU 31 HB2 0.01 0.02 0.10 -0.04 2.09 2.18 1newA19 GLU 31 HB3 0.01 0.16 -0.19 -0.04 1.99 1.93 1newA19 GLU 31 HG2 0.05 -0.09 -0.11 -0.04 2.34 2.14 1newA19 GLU 31 HG3 0.03 0.06 0.01 -0.04 2.34 2.40 1newA19 GLY 32 H 0.03 0.05 -0.04 -0.55 8.43 7.92 1newA19 GLY 32 HA2 0.00 -0.01 0.30 -0.51 4.01 3.79 1newA19 GLY 32 HA3 0.00 0.13 0.30 -0.51 4.01 3.93 1newA19 THR 33 H -0.02 -0.10 -0.06 -0.55 8.28 7.55 1newA19 THR 33 HA -0.04 0.01 0.36 -0.75 4.39 3.96 1newA19 THR 33 HB -0.01 0.08 0.28 -0.04 4.32 4.62 1newA19 THR 33 HG23 -0.02 0.01 -0.02 -0.04 1.22 1.14 1newA19 PRO 34 HA -0.14 0.05 0.47 -0.51 4.44 4.31 1newA19 PRO 34 HB2 -0.62 0.05 -0.02 -0.04 2.28 1.65 1newA19 PRO 34 HB3 -0.99 -0.05 0.07 -0.04 2.02 1.00 1newA19 PRO 34 HG2 -0.17 0.10 -0.02 -0.04 2.03 1.90 1newA19 PRO 34 HG3 -0.25 0.02 0.03 -0.04 2.03 1.80 1newA19 PRO 34 HD2 -0.09 0.17 0.19 -0.04 3.68 3.90 1newA19 PRO 34 HD3 -0.12 0.01 0.16 -0.04 3.65 3.66 1newA19 ALA 35 H -0.02 0.06 0.16 -0.55 8.40 8.05 1newA19 ALA 35 HA -0.00 0.12 0.59 -0.75 4.34 4.29 1newA19 ALA 35 HB3 0.02 0.04 -0.06 -0.04 1.41 1.37 1newA19 LYS 36 H 0.10 0.32 0.29 -0.55 8.42 8.58 1newA19 LYS 36 HA 0.12 0.08 0.32 -0.75 4.32 4.09 1newA19 LYS 36 HB2 0.06 0.00 0.16 -0.04 1.87 2.05 1newA19 LYS 36 HB3 0.06 0.22 0.06 -0.04 1.79 2.09 1newA19 LYS 36 HG2 0.04 0.05 -0.16 -0.04 1.46 1.34 1newA19 LYS 36 HG3 0.04 -0.06 -0.22 -0.04 1.46 1.19 1newA19 LYS 36 HD2 0.02 -0.02 -0.24 -0.04 1.69 1.41 1newA19 LYS 36 HD3 0.02 -0.03 -0.43 -0.04 1.68 1.20 1newA19 LYS 36 HE2 0.03 0.01 -0.09 -0.04 2.99 2.89 1newA19 LYS 36 HE3 0.05 0.02 -0.02 -0.04 2.99 2.99 1newA19 ILE 37 H 0.01 0.33 0.19 -0.55 8.25 8.23 1newA19 ILE 37 HA -0.02 0.16 0.48 -0.75 4.18 4.04 1newA19 ILE 37 HB -0.20 -0.04 0.01 -0.04 1.89 1.62 1newA19 ILE 37 HG12 -0.17 0.17 -0.01 -0.04 1.49 1.43 1newA19 ILE 37 HG13 -0.16 -0.14 -0.42 -0.04 1.21 0.45 1newA19 ILE 37 HG23 -0.16 0.03 -0.09 -0.04 0.93 0.67 1newA19 ILE 37 HD13 -0.68 0.04 -0.17 -0.04 0.88 0.03 1newA19 ALA 38 H -0.04 0.23 0.03 -0.55 8.40 8.07 1newA19 ALA 38 HA -0.01 0.14 0.53 -0.75 4.34 4.25 1newA19 ALA 38 HB3 -0.01 0.02 0.14 -0.04 1.41 1.52 1newA19 ILE 39 H -0.06 0.63 0.07 -0.55 8.25 8.34 1newA19 ILE 39 HA -0.07 -0.09 0.77 -0.75 4.18 4.04 1newA19 ILE 39 HB -0.20 0.08 0.12 -0.04 1.89 1.85 1newA19 ILE 39 HG12 -0.22 -0.04 -0.27 -0.04 1.49 0.92 1newA19 ILE 39 HG13 -0.45 0.06 -0.09 -0.04 1.21 0.69 1newA19 ILE 39 HG23 -0.12 -0.01 -0.14 -0.04 0.93 0.62 1newA19 ILE 39 HD13 -0.16 0.02 -0.18 -0.04 0.88 0.51 1newA19 ASP 40 H -0.01 0.01 0.03 -0.55 8.40 7.89 1newA19 ASP 40 HA 0.06 0.13 0.51 -0.75 4.63 4.57 1newA19 ASP 40 HB2 0.01 -0.03 -0.06 -0.04 2.71 2.59 1newA19 ASP 40 HB3 0.02 0.03 -0.01 -0.04 2.70 2.69 1newA19 LYS 41 H -0.01 0.40 0.28 -0.55 8.42 8.54 1newA19 LYS 41 HA -0.06 0.07 0.38 -0.75 4.32 3.95 1newA19 LYS 41 HB2 -0.03 0.06 -0.24 -0.04 1.87 1.62 1newA19 LYS 41 HB3 -0.02 0.05 -0.01 -0.04 1.79 1.76 1newA19 LYS 41 HG2 -0.11 -0.12 0.13 -0.04 1.46 1.33 1newA19 LYS 41 HG3 -0.12 0.13 0.17 -0.04 1.46 1.60 1newA19 LYS 41 HD2 -0.04 0.03 -0.01 -0.04 1.69 1.62 1newA19 LYS 41 HD3 -0.03 0.00 0.01 -0.04 1.68 1.61 1newA19 LYS 41 HE2 -0.08 -0.01 0.02 -0.04 2.99 2.88 1newA19 LYS 41 HE3 -0.10 0.02 0.02 -0.04 2.99 2.88 1newA19 LYS 42 H -0.01 0.22 0.06 -0.55 8.42 8.13 1newA19 LYS 42 HA 0.02 0.09 0.35 -0.75 4.32 4.03 1newA19 LYS 42 HB2 0.00 -0.00 -0.13 -0.04 1.87 1.69 1newA19 LYS 42 HB3 0.00 0.13 -0.04 -0.04 1.79 1.85 1newA19 LYS 42 HG2 0.00 0.04 -0.09 -0.04 1.46 1.37 1newA19 LYS 42 HG3 0.01 0.00 0.06 -0.04 1.46 1.49 1newA19 LYS 42 HD2 0.00 0.00 -0.04 -0.04 1.69 1.62 1newA19 LYS 42 HD3 0.00 0.03 -0.02 -0.04 1.68 1.66 1newA19 LYS 42 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1newA19 LYS 42 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.90 1newA19 SER 43 H -0.00 0.64 0.06 -0.55 8.46 8.61 1newA19 SER 43 HA -0.01 0.20 0.66 -0.75 4.49 4.59 1newA19 SER 43 HB2 -0.04 -0.10 0.18 -0.04 3.95 3.94 1newA19 SER 43 HB3 -0.04 0.08 0.03 -0.04 3.93 3.96 1newA19 ALA 44 H -0.01 0.19 -0.06 -0.55 8.40 7.97 1newA19 ALA 44 HA -0.02 0.09 0.22 -0.75 4.34 3.88 1newA19 ALA 44 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 1newA19 HIS 45 H 0.15 0.03 -0.56 -0.55 8.41 7.48 1newA19 HIS 45 HA 0.00 0.09 0.24 -0.75 4.63 4.20 1newA19 HIS 45 HB2 0.01 -0.15 -0.01 -0.04 3.26 3.07 1newA19 HIS 45 HB3 0.01 0.12 0.02 -0.04 3.20 3.31 1newA19 HIS 45 HD2 0.04 -0.11 -0.21 -0.04 6.97 6.64 1newA19 HIS 45 HE1 0.05 0.04 -0.01 -0.04 7.75 7.79 1newA19 LYS 46 H 0.04 0.39 -0.44 -0.55 8.42 7.86 1newA19 LYS 46 HA 0.02 0.18 0.69 -0.75 4.32 4.46 1newA19 LYS 46 HB2 0.04 -0.11 -0.09 -0.04 1.87 1.67 1newA19 LYS 46 HB3 0.02 0.09 0.17 -0.04 1.79 2.02 1newA19 LYS 46 HG2 0.01 0.02 0.01 -0.04 1.46 1.46 1newA19 LYS 46 HG3 0.01 -0.00 -0.03 -0.04 1.46 1.39 1newA19 LYS 46 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1newA19 LYS 46 HD3 0.03 -0.04 0.00 -0.04 1.68 1.63 1newA19 LYS 46 HE2 0.01 0.01 0.02 -0.04 2.99 3.00 1newA19 LYS 46 HE3 0.02 -0.02 0.01 -0.04 2.99 2.95 1newA19 ASP 47 H 0.00 0.48 0.04 -0.55 8.40 8.37 1newA19 ASP 47 HA -0.01 -0.03 0.35 -0.75 4.63 4.19 1newA19 ASP 47 HB2 -0.01 0.14 -0.04 -0.04 2.71 2.77 1newA19 ASP 47 HB3 -0.01 -0.01 0.13 -0.04 2.70 2.77 1newA19 ALA 48 H -0.02 -0.01 -0.11 -0.55 8.40 7.72 1newA19 ALA 48 HA -0.07 0.22 0.43 -0.75 4.34 4.17 1newA19 ALA 48 HB3 -0.07 -0.02 -0.35 -0.04 1.41 0.93 1newA19 CYS 49 H -0.03 0.39 0.21 -0.55 8.50 8.52 1newA19 CYS 49 HA -0.07 0.24 0.84 -0.75 4.58 4.83 1newA19 CYS 49 HB2 -0.04 -0.00 0.11 -0.04 2.97 3.00 1newA19 CYS 49 HB3 -0.16 0.07 -0.01 -0.04 2.97 2.83 1newA19 LYS 50 H -0.06 0.30 0.13 -0.55 8.42 8.24 1newA19 LYS 50 HA -0.04 0.10 0.19 -0.75 4.32 3.82 1newA19 LYS 50 HB2 -0.06 -0.07 -0.14 -0.04 1.87 1.56 1newA19 LYS 50 HB3 -0.05 0.09 -0.12 -0.04 1.79 1.67 1newA19 LYS 50 HG2 -0.20 -0.07 0.04 -0.04 1.46 1.19 1newA19 LYS 50 HG3 -0.29 -0.01 0.09 -0.04 1.46 1.20 1newA19 LYS 50 HD2 -0.10 0.07 0.01 -0.04 1.69 1.62 1newA19 LYS 50 HD3 -0.27 -0.05 0.04 -0.04 1.68 1.35 1newA19 LYS 50 HE2 -0.07 -0.00 -0.01 -0.04 2.99 2.88 1newA19 LYS 50 HE3 -0.08 -0.00 0.03 -0.04 2.99 2.90 1newA19 THR 51 H -0.01 -0.01 -0.37 -0.55 8.28 7.35 1newA19 THR 51 HA 0.00 0.10 0.27 -0.75 4.39 4.01 1newA19 THR 51 HB -0.01 -0.06 0.00 -0.04 4.32 4.22 1newA19 THR 51 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.19 1newA19 CYS 52 H 0.03 0.16 -0.29 -0.55 8.50 7.85 1newA19 CYS 52 HA 0.00 0.03 0.47 -0.75 4.58 4.32 1newA19 CYS 52 HB2 -0.01 -0.02 0.03 -0.04 2.97 2.93 1newA19 CYS 52 HB3 0.04 0.10 0.06 -0.04 2.97 3.13 1newA19 HIS 53 H 0.09 0.39 -0.90 -0.55 8.41 7.45 1newA19 HIS 53 HA 0.00 0.22 0.56 -0.75 4.63 4.66 1newA19 HIS 53 HB2 -0.02 0.03 -0.21 -0.04 3.26 3.03 1newA19 HIS 53 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.12 1newA19 HIS 53 HD2 0.02 0.06 -0.33 -0.04 6.97 6.67 1newA19 HIS 53 HE1 0.03 -0.07 -0.05 -0.04 7.75 7.62 1newA19 LYS 54 H 0.02 0.25 0.20 -0.55 8.42 8.34 1newA19 LYS 54 HA 0.02 0.16 0.63 -0.75 4.32 4.38 1newA19 LYS 54 HB2 0.00 -0.05 0.19 -0.04 1.87 1.98 1newA19 LYS 54 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1newA19 LYS 54 HG2 0.02 0.09 -0.09 -0.04 1.46 1.44 1newA19 LYS 54 HG3 0.01 0.07 0.14 -0.04 1.46 1.63 1newA19 LYS 54 HD2 -0.00 -0.07 -0.05 -0.04 1.69 1.52 1newA19 LYS 54 HD3 -0.00 -0.04 0.01 -0.04 1.68 1.60 1newA19 LYS 54 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.92 1newA19 LYS 54 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.88 1newA19 SER 55 H -0.01 0.01 0.06 -0.55 8.46 7.97 1newA19 SER 55 HA -0.01 0.14 0.67 -0.75 4.49 4.54 1newA19 SER 55 HB2 -0.01 -0.00 0.07 -0.04 3.95 3.96 1newA19 SER 55 HB3 -0.02 -0.06 0.12 -0.04 3.93 3.93 1newA19 ASN 56 H -0.05 -0.00 -0.04 -0.55 8.53 7.89 1newA19 ASN 56 HA -0.05 0.03 0.51 -0.75 4.76 4.49 1newA19 ASN 56 HB2 -0.08 -0.01 -0.04 -0.04 2.88 2.70 1newA19 ASN 56 HB3 -0.05 -0.02 0.02 -0.04 2.79 2.70 1newA19 ASN 56 HD21 -0.20 -0.09 -0.14 -0.04 7.03 6.56 1newA19 ASN 56 HD22 -0.19 0.62 0.03 -0.04 7.74 8.15 1newA19 ASN 57 H -0.06 0.03 0.01 -0.55 8.53 7.96 1newA19 ASN 57 HA -0.05 -0.12 0.33 -0.75 4.76 4.18 1newA19 ASN 57 HB2 -0.07 0.31 0.26 -0.04 2.88 3.33 1newA19 ASN 57 HB3 0.02 -0.07 -0.08 -0.04 2.79 2.63 1newA19 ASN 57 HD21 -0.57 0.41 -0.34 -0.04 7.03 6.49 1newA19 ASN 57 HD22 -0.78 -0.04 -0.10 -0.04 7.74 6.78 1newA19 GLY 58 H -0.01 0.05 0.08 -0.55 8.43 8.00 1newA19 GLY 58 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 1newA19 GLY 58 HA3 0.01 0.00 0.32 -0.51 4.01 3.83 1newA19 PRO 59 HA 0.02 0.06 0.28 -0.51 4.44 4.29 1newA19 PRO 59 HB2 0.03 0.07 0.16 -0.04 2.28 2.50 1newA19 PRO 59 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1newA19 PRO 59 HG2 0.06 0.01 -0.05 -0.04 2.03 2.01 1newA19 PRO 59 HG3 0.04 0.09 0.05 -0.04 2.03 2.16 1newA19 PRO 59 HD2 0.03 0.02 -0.17 -0.04 3.68 3.52 1newA19 PRO 59 HD3 0.02 0.06 0.09 -0.04 3.65 3.78 1newA19 THR 60 H 0.02 0.71 -0.21 -0.55 8.28 8.25 1newA19 THR 60 HA 0.05 0.15 0.31 -0.75 4.39 4.14 1newA19 THR 60 HB 0.02 0.29 0.05 -0.04 4.32 4.64 1newA19 THR 60 HG23 0.01 0.00 0.05 -0.04 1.22 1.24 1newA19 LYS 61 H 0.02 0.05 -0.47 -0.55 8.42 7.46 1newA19 LYS 61 HA 0.01 0.04 0.25 -0.75 4.32 3.86 1newA19 LYS 61 HB2 0.01 -0.01 0.00 -0.04 1.87 1.83 1newA19 LYS 61 HB3 0.01 0.02 0.04 -0.04 1.79 1.83 1newA19 LYS 61 HG2 0.02 0.06 -0.21 -0.04 1.46 1.29 1newA19 LYS 61 HG3 0.02 -0.14 -0.11 -0.04 1.46 1.18 1newA19 LYS 61 HD2 0.01 -0.03 -0.02 -0.04 1.69 1.62 1newA19 LYS 61 HD3 0.02 0.00 -0.02 -0.04 1.68 1.63 1newA19 LYS 61 HE2 0.02 0.16 0.00 -0.04 2.99 3.14 1newA19 LYS 61 HE3 0.02 -0.10 0.05 -0.04 2.99 2.92 1newA19 CYS 62 H 0.02 0.23 -0.49 -0.55 8.50 7.71 1newA19 CYS 62 HA 0.00 0.10 0.33 -0.75 4.58 4.26 1newA19 CYS 62 HB2 0.01 0.18 0.34 -0.04 2.97 3.46 1newA19 CYS 62 HB3 0.02 -0.10 -0.10 -0.04 2.97 2.74 1newA19 GLY 63 H 0.03 0.16 0.00 -0.55 8.43 8.08 1newA19 GLY 63 HA2 0.09 0.05 0.48 -0.51 4.01 4.12 1newA19 GLY 63 HA3 0.05 0.03 0.40 -0.51 4.01 3.98 1newA19 GLY 64 H 0.04 0.44 0.28 -0.55 8.43 8.65 1newA19 GLY 64 HA2 0.03 0.11 0.81 -0.51 4.01 4.46 1newA19 GLY 64 HA3 0.04 0.19 0.27 -0.51 4.01 4.00 1newA19 CYS 65 H -0.06 0.14 0.17 -0.55 8.50 8.20 1newA19 CYS 65 HA -0.07 0.07 0.39 -0.75 4.58 4.22 1newA19 CYS 65 HB2 -0.39 -0.05 0.12 -0.04 2.97 2.61 1newA19 CYS 65 HB3 -0.25 -0.01 0.02 -0.04 2.97 2.69 1newA19 HIS 66 H -0.06 -0.04 -0.06 -0.55 8.41 7.71 1newA19 HIS 66 HA 0.02 0.27 0.50 -0.75 4.63 4.66 1newA19 HIS 66 HB2 0.03 -0.11 0.03 -0.04 3.26 3.17 1newA19 HIS 66 HB3 0.02 0.24 -0.21 -0.04 3.20 3.21 1newA19 HIS 66 HD2 0.06 0.02 0.01 -0.04 6.97 7.01 1newA19 HIS 66 HE1 0.07 -0.06 -0.13 -0.04 7.75 7.60 1newA19 ILE 67 H 0.10 0.65 0.21 -0.55 8.25 8.66 1newA19 ILE 67 HA 0.04 0.09 0.52 -0.75 4.18 4.08 1newA19 ILE 67 HB 0.03 -0.00 0.24 -0.04 1.89 2.12 1newA19 ILE 67 HG12 0.02 0.06 -0.05 -0.04 1.49 1.47 1newA19 ILE 67 HG13 0.02 0.04 0.08 -0.04 1.21 1.31 1newA19 ILE 67 HG23 0.02 -0.01 -0.02 -0.04 0.93 0.88 1newA19 ILE 67 HD13 0.01 -0.04 0.00 -0.04 0.88 0.81 1newA19 LYS 68 H 0.05 0.34 0.03 -0.55 8.42 8.28 1newA19 LYS 68 HA 0.02 0.14 0.25 -0.75 4.32 3.98 1newA19 LYS 68 HB2 0.04 0.05 0.06 -0.04 1.87 1.97 1newA19 LYS 68 HB3 0.03 0.00 0.07 -0.04 1.79 1.85 1newA19 LYS 68 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 1newA19 LYS 68 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 1newA19 LYS 68 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1newA19 LYS 68 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1newA19 LYS 68 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 1newA19 LYS 68 HE3 0.01 0.00 0.00 -0.04 2.99 2.96