============================================================================= 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 -4.614 -9.507 2.506 -99.200 -91.000 PHE 15 1.000 -2.504 -4.933 1.110 -99.200 -91.000 HIS 17 0.900 1.364 -7.433 -6.270 -99.200 -91.000 HIS 20 0.900 -1.050 1.623 -5.279 -99.200 -91.000 HIS 30 0.900 7.646 -6.523 -4.013 -99.200 -91.000 HIS 45 0.900 -2.355 1.392 10.404 -99.200 -91.000 HIS 53 0.900 -0.296 5.863 -0.073 -99.200 -91.000 HIS 66 0.900 -7.857 0.346 6.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA21 ALA 1 HA -0.00 -0.09 0.30 -0.75 4.34 3.79 1newA21 ALA 1 HB3 -0.00 -0.03 0.10 -0.04 1.41 1.44 1newA21 ASP 2 H 0.02 0.11 0.16 -0.55 8.40 8.14 1newA21 ASP 2 HA 0.07 -0.02 0.61 -0.75 4.63 4.54 1newA21 ASP 2 HB2 0.04 -0.07 0.09 -0.04 2.71 2.73 1newA21 ASP 2 HB3 0.02 0.10 0.18 -0.04 2.70 2.96 1newA21 VAL 3 H 0.02 0.05 -0.05 -0.55 8.24 7.72 1newA21 VAL 3 HA 0.03 -0.01 0.80 -0.75 4.13 4.21 1newA21 VAL 3 HB 0.02 -0.07 0.00 -0.04 2.12 2.03 1newA21 VAL 3 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.88 1newA21 VAL 3 HG23 -0.00 0.06 0.07 -0.04 0.95 1.03 1newA21 VAL 4 H -0.04 0.41 -0.04 -0.55 8.24 8.03 1newA21 VAL 4 HA -0.22 0.20 0.58 -0.75 4.13 3.94 1newA21 VAL 4 HB -0.17 -0.13 -0.18 -0.04 2.12 1.60 1newA21 VAL 4 HG13 -0.70 -0.00 -0.08 -0.04 0.97 0.15 1newA21 VAL 4 HG23 -0.08 0.03 -0.25 -0.04 0.95 0.61 1newA21 THR 5 H -0.49 0.37 0.20 -0.55 8.28 7.81 1newA21 THR 5 HA -0.10 0.22 0.91 -0.75 4.39 4.66 1newA21 THR 5 HB -0.15 -0.04 -0.04 -0.04 4.32 4.05 1newA21 THR 5 HG23 -0.02 0.01 -0.11 -0.04 1.22 1.06 1newA21 TYR 6 H 0.08 0.73 0.25 -0.55 8.29 8.80 1newA21 TYR 6 HA -0.07 0.11 0.65 -0.75 4.56 4.50 1newA21 TYR 6 HB2 0.01 -0.05 -0.02 -0.04 3.06 2.95 1newA21 TYR 6 HB3 -0.01 0.06 0.00 -0.04 2.98 2.99 1newA21 TYR 6 HD2 -0.53 -0.05 -0.09 -0.04 7.15 6.43 1newA21 TYR 6 HE2 -0.39 -0.01 -0.02 -0.04 6.85 6.39 1newA21 GLU 7 H 0.13 0.18 0.13 -0.55 8.60 8.49 1newA21 GLU 7 HA 0.07 0.02 0.51 -0.75 4.29 4.13 1newA21 GLU 7 HB2 0.06 0.01 0.15 -0.04 2.09 2.27 1newA21 GLU 7 HB3 0.04 0.05 0.03 -0.04 1.99 2.07 1newA21 GLU 7 HG2 0.03 -0.04 -0.02 -0.04 2.34 2.27 1newA21 GLU 7 HG3 0.03 0.04 0.06 -0.04 2.34 2.42 1newA21 ASN 8 H 0.06 0.19 0.30 -0.55 8.53 8.54 1newA21 ASN 8 HA 0.02 0.20 0.78 -0.75 4.76 5.01 1newA21 ASN 8 HB2 0.11 -0.11 0.04 -0.04 2.88 2.88 1newA21 ASN 8 HB3 -0.05 -0.14 0.00 -0.04 2.79 2.56 1newA21 ASN 8 HD21 0.17 0.14 -0.68 -0.04 7.03 6.61 1newA21 ASN 8 HD22 0.21 0.03 -0.21 -0.04 7.74 7.73 1newA21 LYS 9 H -0.03 0.17 0.10 -0.55 8.42 8.11 1newA21 LYS 9 HA -0.01 0.17 0.51 -0.75 4.32 4.24 1newA21 LYS 9 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 1newA21 LYS 9 HB3 -0.02 0.07 0.10 -0.04 1.79 1.90 1newA21 LYS 9 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1newA21 LYS 9 HG3 -0.02 0.01 0.03 -0.04 1.46 1.44 1newA21 LYS 9 HD2 -0.01 0.02 0.04 -0.04 1.69 1.70 1newA21 LYS 9 HD3 -0.01 0.05 0.05 -0.04 1.68 1.73 1newA21 LYS 9 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 1newA21 LYS 9 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1newA21 LYS 10 H -0.10 -0.13 -0.38 -0.55 8.42 7.25 1newA21 LYS 10 HA -0.06 0.31 0.62 -0.75 4.32 4.44 1newA21 LYS 10 HB2 -0.47 -0.10 0.03 -0.04 1.87 1.29 1newA21 LYS 10 HB3 -0.16 -0.03 -0.02 -0.04 1.79 1.53 1newA21 LYS 10 HG2 -0.24 -0.06 -0.03 -0.04 1.46 1.09 1newA21 LYS 10 HG3 -0.37 -0.00 -0.01 -0.04 1.46 1.03 1newA21 LYS 10 HD2 -0.07 -0.00 -0.02 -0.04 1.69 1.56 1newA21 LYS 10 HD3 -0.07 0.08 0.02 -0.04 1.68 1.67 1newA21 LYS 10 HE2 -0.07 -0.16 -0.34 -0.04 2.99 2.38 1newA21 LYS 10 HE3 -0.04 -0.00 -0.06 -0.04 2.99 2.84 1newA21 GLY 11 H 0.03 0.03 -0.22 -0.55 8.43 7.73 1newA21 GLY 11 HA2 0.04 0.29 0.68 -0.51 4.01 4.51 1newA21 GLY 11 HA3 0.06 0.02 -0.14 -0.51 4.01 3.44 1newA21 ASN 12 H 0.07 0.28 0.06 -0.55 8.53 8.39 1newA21 ASN 12 HA 0.10 -0.07 0.57 -0.75 4.76 4.60 1newA21 ASN 12 HB2 0.05 -0.00 -0.10 -0.04 2.88 2.78 1newA21 ASN 12 HB3 0.05 0.09 0.06 -0.04 2.79 2.95 1newA21 ASN 12 HD21 0.03 0.05 0.02 -0.04 7.03 7.08 1newA21 ASN 12 HD22 0.02 -0.01 -0.02 -0.04 7.74 7.69 1newA21 VAL 13 H 0.20 0.42 0.26 -0.55 8.24 8.57 1newA21 VAL 13 HA 0.10 0.26 0.26 -0.75 4.13 4.00 1newA21 VAL 13 HB 0.37 -0.13 0.01 -0.04 2.12 2.33 1newA21 VAL 13 HG13 0.41 0.02 -0.07 -0.04 0.97 1.29 1newA21 VAL 13 HG23 -0.17 -0.00 -0.20 -0.04 0.95 0.53 1newA21 THR 14 H 0.03 0.62 0.41 -0.55 8.28 8.80 1newA21 THR 14 HA 0.06 0.08 1.03 -0.75 4.39 4.80 1newA21 THR 14 HB 0.02 0.01 0.28 -0.04 4.32 4.59 1newA21 THR 14 HG23 0.03 -0.01 0.05 -0.04 1.22 1.25 1newA21 PHE 15 H 0.12 0.69 0.36 -0.55 8.34 8.96 1newA21 PHE 15 HA -0.14 0.10 0.71 -0.75 4.62 4.55 1newA21 PHE 15 HB2 -0.05 -0.02 -0.16 -0.04 3.15 2.88 1newA21 PHE 15 HB3 -0.12 0.03 0.06 -0.04 3.06 2.98 1newA21 PHE 15 HD2 -0.02 0.01 -0.25 -0.04 7.28 6.98 1newA21 PHE 15 HE2 0.09 -0.01 -0.11 -0.04 7.38 7.31 1newA21 PHE 15 HZ -0.07 -0.01 -0.11 -0.04 7.32 7.08 1newA21 ASP 16 H -0.08 0.40 0.24 -0.55 8.40 8.42 1newA21 ASP 16 HA 0.02 0.03 0.70 -0.75 4.63 4.62 1newA21 ASP 16 HB2 -0.65 0.06 -0.03 -0.04 2.71 2.05 1newA21 ASP 16 HB3 0.06 -0.24 -0.08 -0.04 2.70 2.39 1newA21 HIS 17 H 0.13 0.50 0.28 -0.55 8.41 8.78 1newA21 HIS 17 HA 0.08 0.17 0.83 -0.75 4.63 4.97 1newA21 HIS 17 HB2 0.04 0.07 -0.25 -0.04 3.26 3.08 1newA21 HIS 17 HB3 0.04 -0.03 0.21 -0.04 3.20 3.38 1newA21 HIS 17 HD2 0.13 -0.11 0.09 -0.04 6.97 7.03 1newA21 HIS 17 HE1 0.11 -0.00 -0.04 -0.04 7.75 7.78 1newA21 LYS 18 H 0.16 0.59 0.41 -0.55 8.42 9.03 1newA21 LYS 18 HA 0.08 0.12 0.53 -0.75 4.32 4.30 1newA21 LYS 18 HB2 0.05 -0.07 0.25 -0.04 1.87 2.07 1newA21 LYS 18 HB3 0.04 0.07 0.05 -0.04 1.79 1.91 1newA21 LYS 18 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 1newA21 LYS 18 HG3 0.00 0.02 0.14 -0.04 1.46 1.59 1newA21 LYS 18 HD2 -0.01 0.05 0.04 -0.04 1.69 1.73 1newA21 LYS 18 HD3 0.01 -0.04 0.08 -0.04 1.68 1.69 1newA21 LYS 18 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1newA21 LYS 18 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 1newA21 ALA 19 H 0.10 0.16 0.07 -0.55 8.40 8.18 1newA21 ALA 19 HA 0.08 0.11 0.32 -0.75 4.34 4.09 1newA21 ALA 19 HB3 0.10 0.02 0.07 -0.04 1.41 1.56 1newA21 HIS 20 H 0.24 -0.02 -0.56 -0.55 8.41 7.52 1newA21 HIS 20 HA 0.04 0.15 0.61 -0.75 4.63 4.68 1newA21 HIS 20 HB2 0.08 0.01 -0.13 -0.04 3.26 3.18 1newA21 HIS 20 HB3 0.05 0.03 -0.07 -0.04 3.20 3.16 1newA21 HIS 20 HD2 0.01 0.05 0.00 -0.04 6.97 6.99 1newA21 HIS 20 HE1 0.08 0.03 -0.06 -0.04 7.75 7.75 1newA21 ALA 21 H 0.18 0.53 -0.08 -0.55 8.40 8.48 1newA21 ALA 21 HA 0.10 -0.23 0.42 -0.75 4.34 3.88 1newA21 ALA 21 HB3 0.09 0.03 0.18 -0.04 1.41 1.67 1newA21 GLU 22 H 0.06 0.55 -0.29 -0.55 8.60 8.38 1newA21 GLU 22 HA 0.02 0.00 0.37 -0.75 4.29 3.93 1newA21 GLU 22 HB2 0.02 0.11 0.03 -0.04 2.09 2.22 1newA21 GLU 22 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 1newA21 GLU 22 HG2 0.03 -0.06 -0.02 -0.04 2.34 2.26 1newA21 GLU 22 HG3 0.05 0.08 -0.05 -0.04 2.34 2.37 1newA21 LYS 23 H 0.01 0.41 -0.24 -0.55 8.42 8.04 1newA21 LYS 23 HA -0.02 0.09 0.71 -0.75 4.32 4.35 1newA21 LYS 23 HB2 -0.09 0.07 0.19 -0.04 1.87 2.01 1newA21 LYS 23 HB3 -0.07 -0.02 -0.01 -0.04 1.79 1.65 1newA21 LYS 23 HG2 -0.03 -0.04 -0.03 -0.04 1.46 1.32 1newA21 LYS 23 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 1newA21 LYS 23 HD2 -0.04 -0.00 0.00 -0.04 1.69 1.60 1newA21 LYS 23 HD3 -0.02 0.04 0.02 -0.04 1.68 1.67 1newA21 LYS 23 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1newA21 LYS 23 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1newA21 LEU 24 H 0.00 0.53 0.06 -0.55 8.37 8.42 1newA21 LEU 24 HA -0.01 0.10 0.25 -0.75 4.35 3.94 1newA21 LEU 24 HB2 0.07 -0.07 -0.19 -0.04 1.64 1.41 1newA21 LEU 24 HB3 0.05 -0.14 -0.23 -0.04 1.64 1.28 1newA21 LEU 24 HG -0.03 0.06 -0.09 -0.04 1.64 1.55 1newA21 LEU 24 HD13 -0.10 -0.04 -0.04 -0.04 0.93 0.71 1newA21 LEU 24 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.77 1newA21 GLY 25 H 0.04 0.52 0.12 -0.55 8.43 8.57 1newA21 GLY 25 HA2 0.03 0.07 0.28 -0.51 4.01 3.88 1newA21 GLY 25 HA3 0.03 0.18 0.49 -0.51 4.01 4.20 1newA21 CYS 26 H 0.09 0.10 0.02 -0.55 8.50 8.17 1newA21 CYS 26 HA 0.19 0.02 0.38 -0.75 4.58 4.41 1newA21 CYS 26 HB2 0.06 0.09 0.08 -0.04 2.97 3.15 1newA21 CYS 26 HB3 0.09 -0.02 -0.01 -0.04 2.97 2.99 1newA21 ASP 27 H 0.06 0.66 0.39 -0.55 8.40 8.96 1newA21 ASP 27 HA 0.09 -0.03 -0.19 -0.75 4.63 3.74 1newA21 ASP 27 HB2 0.03 0.15 0.08 -0.04 2.71 2.93 1newA21 ASP 27 HB3 0.04 0.01 0.13 -0.04 2.70 2.84 1newA21 ALA 28 H 0.05 -0.05 -1.13 -0.55 8.40 6.73 1newA21 ALA 28 HA 0.01 0.16 0.72 -0.75 4.34 4.47 1newA21 ALA 28 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 1newA21 CYS 29 H 0.04 0.34 0.06 -0.55 8.50 8.40 1newA21 CYS 29 HA -0.06 0.17 0.80 -0.75 4.58 4.73 1newA21 CYS 29 HB2 -0.08 -0.04 0.16 -0.04 2.97 2.97 1newA21 CYS 29 HB3 -0.23 -0.05 0.01 -0.04 2.97 2.66 1newA21 HIS 30 H 0.11 0.41 0.17 -0.55 8.41 8.55 1newA21 HIS 30 HA 0.03 0.14 0.59 -0.75 4.63 4.64 1newA21 HIS 30 HB2 0.04 -0.02 -0.23 -0.04 3.26 3.02 1newA21 HIS 30 HB3 0.04 -0.06 -0.06 -0.04 3.20 3.08 1newA21 HIS 30 HD2 0.10 -0.01 0.02 -0.04 6.97 7.04 1newA21 HIS 30 HE1 0.11 -0.06 -0.18 -0.04 7.75 7.58 1newA21 GLU 31 H 0.14 0.23 -0.05 -0.55 8.60 8.38 1newA21 GLU 31 HA 0.06 0.05 0.32 -0.75 4.29 3.97 1newA21 GLU 31 HB2 0.04 0.26 -0.01 -0.04 2.09 2.34 1newA21 GLU 31 HB3 0.04 -0.04 0.00 -0.04 1.99 1.95 1newA21 GLU 31 HG2 0.03 -0.02 0.08 -0.04 2.34 2.38 1newA21 GLU 31 HG3 0.02 0.03 0.01 -0.04 2.34 2.35 1newA21 GLY 32 H 0.03 0.18 0.03 -0.55 8.43 8.12 1newA21 GLY 32 HA2 0.01 0.03 0.37 -0.51 4.01 3.92 1newA21 GLY 32 HA3 0.02 0.10 0.12 -0.51 4.01 3.74 1newA21 THR 33 H 0.02 0.71 0.27 -0.55 8.28 8.73 1newA21 THR 33 HA -0.03 0.10 0.52 -0.75 4.39 4.23 1newA21 THR 33 HB 0.00 -0.04 0.08 -0.04 4.32 4.31 1newA21 THR 33 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1newA21 PRO 34 HA -0.14 0.05 0.53 -0.51 4.44 4.37 1newA21 PRO 34 HB2 -0.58 0.05 -0.06 -0.04 2.28 1.65 1newA21 PRO 34 HB3 -1.00 -0.04 0.02 -0.04 2.02 0.96 1newA21 PRO 34 HG2 -0.16 0.08 0.01 -0.04 2.03 1.91 1newA21 PRO 34 HG3 -0.21 0.01 -0.00 -0.04 2.03 1.79 1newA21 PRO 34 HD2 -0.08 0.14 0.16 -0.04 3.68 3.87 1newA21 PRO 34 HD3 -0.10 0.08 -0.01 -0.04 3.65 3.58 1newA21 ALA 35 H 0.04 0.07 0.19 -0.55 8.40 8.16 1newA21 ALA 35 HA 0.01 0.14 0.70 -0.75 4.34 4.43 1newA21 ALA 35 HB3 0.03 0.03 -0.02 -0.04 1.41 1.41 1newA21 LYS 36 H 0.13 0.35 0.32 -0.55 8.42 8.66 1newA21 LYS 36 HA 0.20 0.07 0.20 -0.75 4.32 4.04 1newA21 LYS 36 HB2 0.10 -0.01 0.21 -0.04 1.87 2.13 1newA21 LYS 36 HB3 0.08 0.25 0.34 -0.04 1.79 2.42 1newA21 LYS 36 HG2 0.05 0.05 -0.12 -0.04 1.46 1.40 1newA21 LYS 36 HG3 0.07 -0.06 -0.20 -0.04 1.46 1.22 1newA21 LYS 36 HD2 0.04 -0.04 -0.21 -0.04 1.69 1.44 1newA21 LYS 36 HD3 0.06 0.04 -0.29 -0.04 1.68 1.44 1newA21 LYS 36 HE2 0.04 -0.00 -0.04 -0.04 2.99 2.95 1newA21 LYS 36 HE3 0.03 -0.00 -0.04 -0.04 2.99 2.94 1newA21 ILE 37 H 0.10 0.33 0.20 -0.55 8.25 8.33 1newA21 ILE 37 HA 0.04 0.15 0.58 -0.75 4.18 4.21 1newA21 ILE 37 HB -0.02 -0.04 0.03 -0.04 1.89 1.82 1newA21 ILE 37 HG12 -0.07 0.15 -0.05 -0.04 1.49 1.48 1newA21 ILE 37 HG13 -0.07 -0.13 -0.40 -0.04 1.21 0.56 1newA21 ILE 37 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 1newA21 ILE 37 HD13 -0.54 0.04 -0.18 -0.04 0.88 0.16 1newA21 ALA 38 H 0.01 0.21 0.04 -0.55 8.40 8.12 1newA21 ALA 38 HA 0.02 0.16 0.50 -0.75 4.34 4.26 1newA21 ALA 38 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 1newA21 ILE 39 H 0.03 0.65 0.09 -0.55 8.25 8.47 1newA21 ILE 39 HA -0.03 -0.09 0.76 -0.75 4.18 4.07 1newA21 ILE 39 HB 0.12 0.10 0.09 -0.04 1.89 2.16 1newA21 ILE 39 HG12 -0.02 -0.02 -0.23 -0.04 1.49 1.18 1newA21 ILE 39 HG13 -0.11 0.07 -0.06 -0.04 1.21 1.07 1newA21 ILE 39 HG23 -0.10 -0.03 -0.10 -0.04 0.93 0.66 1newA21 ILE 39 HD13 -0.12 0.01 -0.15 -0.04 0.88 0.58 1newA21 ASP 40 H -0.04 -0.05 -0.07 -0.55 8.40 7.69 1newA21 ASP 40 HA -0.07 0.10 0.40 -0.75 4.63 4.30 1newA21 ASP 40 HB2 -0.04 0.19 0.10 -0.04 2.71 2.92 1newA21 ASP 40 HB3 -0.03 -0.00 -0.10 -0.04 2.70 2.53 1newA21 LYS 41 H -0.04 0.53 0.19 -0.55 8.42 8.55 1newA21 LYS 41 HA -0.10 -0.01 0.60 -0.75 4.32 4.05 1newA21 LYS 41 HB2 -0.08 0.15 -0.36 -0.04 1.87 1.54 1newA21 LYS 41 HB3 -0.05 0.08 -0.09 -0.04 1.79 1.68 1newA21 LYS 41 HG2 -0.13 -0.15 0.16 -0.04 1.46 1.30 1newA21 LYS 41 HG3 -0.11 0.08 0.04 -0.04 1.46 1.42 1newA21 LYS 41 HD2 -0.04 0.05 -0.04 -0.04 1.69 1.62 1newA21 LYS 41 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.56 1newA21 LYS 41 HE2 -0.03 -0.03 0.03 -0.04 2.99 2.91 1newA21 LYS 41 HE3 -0.05 0.03 0.01 -0.04 2.99 2.93 1newA21 LYS 42 H -0.03 0.18 0.12 -0.55 8.42 8.14 1newA21 LYS 42 HA 0.02 0.07 0.28 -0.75 4.32 3.94 1newA21 LYS 42 HB2 -0.01 -0.02 -0.07 -0.04 1.87 1.73 1newA21 LYS 42 HB3 -0.01 0.16 0.03 -0.04 1.79 1.93 1newA21 LYS 42 HG2 -0.00 0.04 0.06 -0.04 1.46 1.51 1newA21 LYS 42 HG3 0.00 0.02 0.18 -0.04 1.46 1.61 1newA21 LYS 42 HD2 0.01 -0.04 0.04 -0.04 1.69 1.66 1newA21 LYS 42 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1newA21 LYS 42 HE2 0.01 0.00 0.02 -0.04 2.99 2.98 1newA21 LYS 42 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1newA21 SER 43 H 0.01 -0.21 -0.45 -0.55 8.46 7.26 1newA21 SER 43 HA 0.00 0.16 0.57 -0.75 4.49 4.47 1newA21 SER 43 HB2 -0.02 -0.04 0.03 -0.04 3.95 3.88 1newA21 SER 43 HB3 -0.02 0.02 0.05 -0.04 3.93 3.94 1newA21 ALA 44 H -0.01 0.23 0.04 -0.55 8.40 8.10 1newA21 ALA 44 HA -0.04 0.14 0.36 -0.75 4.34 4.04 1newA21 ALA 44 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1newA21 HIS 45 H 0.14 -0.11 -0.44 -0.55 8.41 7.45 1newA21 HIS 45 HA -0.00 0.15 0.33 -0.75 4.63 4.35 1newA21 HIS 45 HB2 -0.00 -0.20 0.05 -0.04 3.26 3.07 1newA21 HIS 45 HB3 0.00 0.14 0.07 -0.04 3.20 3.37 1newA21 HIS 45 HD2 0.02 -0.12 -0.22 -0.04 6.97 6.60 1newA21 HIS 45 HE1 0.03 0.04 0.01 -0.04 7.75 7.78 1newA21 LYS 46 H 0.05 0.35 -0.60 -0.55 8.42 7.66 1newA21 LYS 46 HA 0.02 0.19 0.63 -0.75 4.32 4.41 1newA21 LYS 46 HB2 0.02 -0.07 -0.21 -0.04 1.87 1.57 1newA21 LYS 46 HB3 0.01 -0.04 0.10 -0.04 1.79 1.83 1newA21 LYS 46 HG2 0.00 0.04 -0.15 -0.04 1.46 1.32 1newA21 LYS 46 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 1newA21 LYS 46 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1newA21 LYS 46 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1newA21 LYS 46 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1newA21 LYS 46 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 1newA21 ASP 47 H 0.00 0.10 0.11 -0.55 8.40 8.07 1newA21 ASP 47 HA -0.00 0.16 0.23 -0.75 4.63 4.27 1newA21 ASP 47 HB2 -0.01 0.03 0.06 -0.04 2.71 2.74 1newA21 ASP 47 HB3 -0.00 0.13 -0.10 -0.04 2.70 2.68 1newA21 ALA 48 H -0.00 0.37 0.10 -0.55 8.40 8.31 1newA21 ALA 48 HA -0.03 0.20 0.42 -0.75 4.34 4.17 1newA21 ALA 48 HB3 -0.04 -0.06 -0.30 -0.04 1.41 0.97 1newA21 CYS 49 H -0.01 0.29 0.10 -0.55 8.50 8.33 1newA21 CYS 49 HA 0.03 0.26 0.93 -0.75 4.58 5.05 1newA21 CYS 49 HB2 -0.04 -0.01 0.16 -0.04 2.97 3.05 1newA21 CYS 49 HB3 -0.07 0.03 0.03 -0.04 2.97 2.92 1newA21 LYS 50 H -0.01 0.35 0.09 -0.55 8.42 8.29 1newA21 LYS 50 HA 0.09 0.06 0.19 -0.75 4.32 3.91 1newA21 LYS 50 HB2 -0.06 0.05 0.13 -0.04 1.87 1.95 1newA21 LYS 50 HB3 -0.10 -0.09 0.05 -0.04 1.79 1.60 1newA21 LYS 50 HG2 -0.25 -0.10 0.04 -0.04 1.46 1.10 1newA21 LYS 50 HG3 -0.07 0.02 0.04 -0.04 1.46 1.42 1newA21 LYS 50 HD2 -0.12 -0.05 0.06 -0.04 1.69 1.53 1newA21 LYS 50 HD3 -0.17 0.07 0.06 -0.04 1.68 1.60 1newA21 LYS 50 HE2 -0.03 -0.05 -0.28 -0.04 2.99 2.60 1newA21 LYS 50 HE3 -0.03 -0.05 0.07 -0.04 2.99 2.94 1newA21 THR 51 H 0.11 0.66 -0.25 -0.55 8.28 8.24 1newA21 THR 51 HA 0.02 0.12 0.61 -0.75 4.39 4.39 1newA21 THR 51 HB -0.01 0.17 -0.03 -0.04 4.32 4.41 1newA21 THR 51 HG23 -0.02 -0.01 -0.07 -0.04 1.22 1.08 1newA21 CYS 52 H -0.08 0.27 0.01 -0.55 8.50 8.15 1newA21 CYS 52 HA -0.13 0.08 0.39 -0.75 4.58 4.17 1newA21 CYS 52 HB2 -0.11 0.05 0.11 -0.04 2.97 2.99 1newA21 CYS 52 HB3 -0.21 0.05 0.22 -0.04 2.97 2.98 1newA21 HIS 53 H -0.07 0.45 0.31 -0.55 8.41 8.55 1newA21 HIS 53 HA -0.02 0.10 0.48 -0.75 4.63 4.44 1newA21 HIS 53 HB2 -0.02 -0.01 -0.29 -0.04 3.26 2.90 1newA21 HIS 53 HB3 -0.02 -0.02 -0.18 -0.04 3.20 2.95 1newA21 HIS 53 HD2 0.00 -0.02 0.10 -0.04 6.97 7.01 1newA21 HIS 53 HE1 -0.01 -0.04 -0.01 -0.04 7.75 7.64 1newA21 LYS 54 H 0.03 0.33 0.13 -0.55 8.42 8.36 1newA21 LYS 54 HA 0.02 0.07 0.43 -0.75 4.32 4.08 1newA21 LYS 54 HB2 0.00 0.06 0.24 -0.04 1.87 2.13 1newA21 LYS 54 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 1newA21 LYS 54 HG2 0.01 0.01 -0.00 -0.04 1.46 1.44 1newA21 LYS 54 HG3 0.04 -0.07 -0.01 -0.04 1.46 1.38 1newA21 LYS 54 HD2 0.00 -0.01 0.05 -0.04 1.69 1.69 1newA21 LYS 54 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 1newA21 LYS 54 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1newA21 LYS 54 HE3 0.00 0.07 0.13 -0.04 2.99 3.15 1newA21 SER 55 H 0.00 0.44 0.16 -0.55 8.46 8.52 1newA21 SER 55 HA -0.01 0.12 0.54 -0.75 4.49 4.38 1newA21 SER 55 HB2 -0.03 0.03 -0.28 -0.04 3.95 3.62 1newA21 SER 55 HB3 -0.04 -0.00 -0.19 -0.04 3.93 3.66 1newA21 ASN 56 H 0.00 0.13 0.15 -0.55 8.53 8.26 1newA21 ASN 56 HA -0.00 0.14 0.64 -0.75 4.76 4.79 1newA21 ASN 56 HB2 -0.01 0.06 -0.10 -0.04 2.88 2.78 1newA21 ASN 56 HB3 -0.01 -0.03 0.18 -0.04 2.79 2.89 1newA21 ASN 56 HD21 -0.01 0.07 0.07 -0.04 7.03 7.13 1newA21 ASN 56 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.67 1newA21 ASN 57 H 0.01 0.40 0.30 -0.55 8.53 8.70 1newA21 ASN 57 HA 0.01 0.10 0.31 -0.75 4.76 4.42 1newA21 ASN 57 HB2 0.01 -0.01 0.20 -0.04 2.88 3.03 1newA21 ASN 57 HB3 0.00 0.15 -0.05 -0.04 2.79 2.86 1newA21 ASN 57 HD21 0.00 -0.06 -0.19 -0.04 7.03 6.74 1newA21 ASN 57 HD22 0.00 0.00 -0.10 -0.04 7.74 7.60 1newA21 GLY 58 H 0.01 0.19 0.12 -0.55 8.43 8.20 1newA21 GLY 58 HA2 0.01 -0.01 0.31 -0.51 4.01 3.82 1newA21 GLY 58 HA3 0.03 0.17 0.81 -0.51 4.01 4.51 1newA21 PRO 59 HA -0.06 0.20 0.45 -0.51 4.44 4.51 1newA21 PRO 59 HB2 -0.25 -0.20 0.11 -0.04 2.28 1.90 1newA21 PRO 59 HB3 -0.17 0.07 -0.01 -0.04 2.02 1.87 1newA21 PRO 59 HG2 -0.51 0.03 -0.13 -0.04 2.03 1.37 1newA21 PRO 59 HG3 -0.69 0.09 -0.01 -0.04 2.03 1.38 1newA21 PRO 59 HD2 0.06 0.20 -0.01 -0.04 3.68 3.89 1newA21 PRO 59 HD3 0.02 0.14 0.19 -0.04 3.65 3.96 1newA21 THR 60 H -0.12 0.08 -0.02 -0.55 8.28 7.68 1newA21 THR 60 HA -0.06 -0.01 0.25 -0.75 4.39 3.82 1newA21 THR 60 HB -0.00 0.20 -0.02 -0.04 4.32 4.46 1newA21 THR 60 HG23 -0.00 0.01 -0.00 -0.04 1.22 1.18 1newA21 LYS 61 H -0.03 0.15 -0.86 -0.55 8.42 7.12 1newA21 LYS 61 HA -0.01 0.18 0.62 -0.75 4.32 4.35 1newA21 LYS 61 HB2 -0.01 -0.01 0.13 -0.04 1.87 1.95 1newA21 LYS 61 HB3 -0.01 0.09 -0.03 -0.04 1.79 1.80 1newA21 LYS 61 HG2 -0.02 -0.08 -0.30 -0.04 1.46 1.02 1newA21 LYS 61 HG3 -0.00 -0.15 0.03 -0.04 1.46 1.30 1newA21 LYS 61 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.72 1newA21 LYS 61 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.61 1newA21 LYS 61 HE2 -0.00 -0.10 0.10 -0.04 2.99 2.95 1newA21 LYS 61 HE3 -0.01 0.02 0.05 -0.04 2.99 3.01 1newA21 CYS 62 H -0.03 0.17 -0.92 -0.55 8.50 7.18 1newA21 CYS 62 HA -0.02 -0.02 0.25 -0.75 4.58 4.03 1newA21 CYS 62 HB2 -0.01 0.05 -0.01 -0.04 2.97 2.97 1newA21 CYS 62 HB3 0.01 0.13 0.22 -0.04 2.97 3.28 1newA21 GLY 63 H 0.01 0.73 -0.09 -0.55 8.43 8.53 1newA21 GLY 63 HA2 0.03 0.07 0.49 -0.51 4.01 4.09 1newA21 GLY 63 HA3 0.01 0.07 0.34 -0.51 4.01 3.92 1newA21 GLY 64 H -0.00 0.26 0.26 -0.55 8.43 8.40 1newA21 GLY 64 HA2 -0.03 0.21 0.55 -0.51 4.01 4.23 1newA21 GLY 64 HA3 -0.07 -0.20 0.26 -0.51 4.01 3.48 1newA21 CYS 65 H -0.14 0.08 0.19 -0.55 8.50 8.08 1newA21 CYS 65 HA -0.12 0.21 0.50 -0.75 4.58 4.42 1newA21 CYS 65 HB2 -0.46 -0.07 0.15 -0.04 2.97 2.55 1newA21 CYS 65 HB3 -0.33 0.04 0.06 -0.04 2.97 2.70 1newA21 HIS 66 H -0.10 0.03 0.05 -0.55 8.41 7.84 1newA21 HIS 66 HA 0.04 0.35 0.51 -0.75 4.63 4.77 1newA21 HIS 66 HB2 0.02 0.02 -0.03 -0.04 3.26 3.24 1newA21 HIS 66 HB3 0.03 -0.24 -0.13 -0.04 3.20 2.82 1newA21 HIS 66 HD2 0.05 0.07 0.01 -0.04 6.97 7.06 1newA21 HIS 66 HE1 0.08 0.04 -0.07 -0.04 7.75 7.76 1newA21 ILE 67 H 0.10 0.81 0.12 -0.55 8.25 8.73 1newA21 ILE 67 HA 0.05 0.11 0.73 -0.75 4.18 4.31 1newA21 ILE 67 HB 0.04 0.06 0.19 -0.04 1.89 2.14 1newA21 ILE 67 HG12 0.04 0.09 -0.14 -0.04 1.49 1.43 1newA21 ILE 67 HG13 0.03 -0.01 -0.03 -0.04 1.21 1.16 1newA21 ILE 67 HG23 0.02 -0.00 -0.03 -0.04 0.93 0.87 1newA21 ILE 67 HD13 0.02 0.02 -0.23 -0.04 0.88 0.64 1newA21 LYS 68 H 0.06 0.21 -0.31 -0.55 8.42 7.82 1newA21 LYS 68 HA 0.02 0.05 0.07 -0.75 4.32 3.71 1newA21 LYS 68 HB2 0.02 -0.01 -0.30 -0.04 1.87 1.54 1newA21 LYS 68 HB3 0.02 0.16 0.25 -0.04 1.79 2.18 1newA21 LYS 68 HG2 0.01 0.02 0.01 -0.04 1.46 1.47 1newA21 LYS 68 HG3 0.01 -0.03 -0.00 -0.04 1.46 1.39 1newA21 LYS 68 HD2 0.01 0.04 -0.00 -0.04 1.69 1.69 1newA21 LYS 68 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1newA21 LYS 68 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.92 1newA21 LYS 68 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88