============================================================================= 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 -4.327 -9.679 2.434 -99.200 -91.000 PHE 15 1.000 -2.620 -5.067 0.701 -99.200 -91.000 HIS 17 0.900 1.522 -7.317 -6.912 -99.200 -91.000 HIS 20 0.900 -1.472 1.662 -5.897 -99.200 -91.000 HIS 30 0.900 7.317 -6.014 -3.706 -99.200 -91.000 HIS 45 0.900 -1.712 1.672 9.633 -99.200 -91.000 HIS 53 0.900 -1.958 5.852 -0.589 -99.200 -91.000 HIS 66 0.900 -7.724 0.390 6.754 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA5 ALA 1 HA 0.02 -0.11 0.27 -0.75 4.34 3.77 1newA5 ALA 1 HB3 -0.01 0.03 0.08 -0.04 1.41 1.47 1newA5 ASP 2 H 0.04 0.17 0.21 -0.55 8.40 8.27 1newA5 ASP 2 HA 0.12 0.12 0.67 -0.75 4.63 4.77 1newA5 ASP 2 HB2 0.04 0.07 0.11 -0.04 2.71 2.88 1newA5 ASP 2 HB3 0.04 -0.08 0.14 -0.04 2.70 2.76 1newA5 VAL 3 H 0.03 0.44 0.23 -0.55 8.24 8.39 1newA5 VAL 3 HA 0.06 -0.07 0.64 -0.75 4.13 4.00 1newA5 VAL 3 HB 0.03 -0.03 0.03 -0.04 2.12 2.12 1newA5 VAL 3 HG13 0.00 0.00 -0.02 -0.04 0.97 0.91 1newA5 VAL 3 HG23 0.02 0.05 0.15 -0.04 0.95 1.12 1newA5 VAL 4 H 0.00 0.85 0.35 -0.55 8.24 8.89 1newA5 VAL 4 HA -0.17 0.14 0.68 -0.75 4.13 4.03 1newA5 VAL 4 HB -0.10 -0.03 -0.17 -0.04 2.12 1.77 1newA5 VAL 4 HG13 -0.52 0.01 -0.02 -0.04 0.97 0.40 1newA5 VAL 4 HG23 -0.15 -0.01 -0.33 -0.04 0.95 0.41 1newA5 THR 5 H -0.46 0.32 0.23 -0.55 8.28 7.83 1newA5 THR 5 HA -0.08 0.18 0.87 -0.75 4.39 4.61 1newA5 THR 5 HB -0.15 -0.04 -0.02 -0.04 4.32 4.06 1newA5 THR 5 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 1newA5 TYR 6 H 0.07 0.75 0.36 -0.55 8.29 8.92 1newA5 TYR 6 HA -0.08 0.10 0.60 -0.75 4.56 4.42 1newA5 TYR 6 HB2 -0.01 -0.02 -0.04 -0.04 3.06 2.95 1newA5 TYR 6 HB3 -0.01 0.06 0.01 -0.04 2.98 3.00 1newA5 TYR 6 HD2 -0.69 -0.05 -0.09 -0.04 7.15 6.28 1newA5 TYR 6 HE2 -0.35 -0.02 -0.01 -0.04 6.85 6.43 1newA5 GLU 7 H 0.16 0.19 0.16 -0.55 8.60 8.56 1newA5 GLU 7 HA 0.09 0.04 0.77 -0.75 4.29 4.43 1newA5 GLU 7 HB2 0.06 0.01 0.13 -0.04 2.09 2.25 1newA5 GLU 7 HB3 0.05 0.04 0.00 -0.04 1.99 2.04 1newA5 GLU 7 HG2 0.03 0.02 -0.02 -0.04 2.34 2.33 1newA5 GLU 7 HG3 0.03 -0.03 -0.05 -0.04 2.34 2.24 1newA5 ASN 8 H 0.10 0.23 0.00 -0.55 8.53 8.31 1newA5 ASN 8 HA 0.05 0.15 0.74 -0.75 4.76 4.94 1newA5 ASN 8 HB2 0.22 0.32 -0.15 -0.04 2.88 3.24 1newA5 ASN 8 HB3 0.06 -0.11 -0.05 -0.04 2.79 2.65 1newA5 ASN 8 HD21 0.12 0.03 -0.07 -0.04 7.03 7.07 1newA5 ASN 8 HD22 0.10 -0.04 -0.02 -0.04 7.74 7.75 1newA5 LYS 9 H -0.01 0.20 0.11 -0.55 8.42 8.17 1newA5 LYS 9 HA -0.01 0.09 0.31 -0.75 4.32 3.96 1newA5 LYS 9 HB2 -0.02 0.01 0.13 -0.04 1.87 1.94 1newA5 LYS 9 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 1newA5 LYS 9 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.41 1newA5 LYS 9 HG3 -0.02 0.03 0.03 -0.04 1.46 1.46 1newA5 LYS 9 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1newA5 LYS 9 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1newA5 LYS 9 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1newA5 LYS 9 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1newA5 LYS 10 H -0.10 0.02 -0.22 -0.55 8.42 7.56 1newA5 LYS 10 HA -0.08 0.12 0.55 -0.75 4.32 4.16 1newA5 LYS 10 HB2 -0.43 -0.06 0.04 -0.04 1.87 1.39 1newA5 LYS 10 HB3 -0.39 0.04 0.09 -0.04 1.79 1.48 1newA5 LYS 10 HG2 -0.12 -0.05 -0.04 -0.04 1.46 1.20 1newA5 LYS 10 HG3 -0.19 0.00 0.01 -0.04 1.46 1.24 1newA5 LYS 10 HD2 -0.10 0.01 0.02 -0.04 1.69 1.58 1newA5 LYS 10 HD3 -0.07 0.05 0.06 -0.04 1.68 1.67 1newA5 LYS 10 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 1newA5 LYS 10 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 1newA5 GLY 11 H 0.02 0.36 -0.66 -0.55 8.43 7.59 1newA5 GLY 11 HA2 0.06 -0.05 0.39 -0.51 4.01 3.89 1newA5 GLY 11 HA3 0.09 0.35 0.86 -0.51 4.01 4.80 1newA5 ASN 12 H 0.08 0.11 0.20 -0.55 8.53 8.37 1newA5 ASN 12 HA 0.13 -0.06 0.69 -0.75 4.76 4.77 1newA5 ASN 12 HB2 0.06 0.11 0.06 -0.04 2.88 3.07 1newA5 ASN 12 HB3 0.06 -0.07 0.18 -0.04 2.79 2.92 1newA5 ASN 12 HD21 0.04 0.04 -0.26 -0.04 7.03 6.81 1newA5 ASN 12 HD22 0.04 -0.00 -0.13 -0.04 7.74 7.60 1newA5 VAL 13 H 0.14 0.68 0.41 -0.55 8.24 8.92 1newA5 VAL 13 HA 0.02 0.41 0.86 -0.75 4.13 4.67 1newA5 VAL 13 HB -0.15 0.04 -0.17 -0.04 2.12 1.80 1newA5 VAL 13 HG13 0.31 -0.03 -0.07 -0.04 0.97 1.15 1newA5 VAL 13 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 1newA5 THR 14 H 0.06 0.37 0.23 -0.55 8.28 8.38 1newA5 THR 14 HA 0.08 0.13 0.97 -0.75 4.39 4.81 1newA5 THR 14 HB 0.05 0.03 0.16 -0.04 4.32 4.52 1newA5 THR 14 HG23 0.04 -0.00 -0.04 -0.04 1.22 1.17 1newA5 PHE 15 H 0.15 0.76 0.21 -0.55 8.34 8.91 1newA5 PHE 15 HA -0.10 0.13 0.74 -0.75 4.62 4.64 1newA5 PHE 15 HB2 -0.01 -0.12 -0.15 -0.04 3.15 2.83 1newA5 PHE 15 HB3 -0.04 0.10 -0.14 -0.04 3.06 2.94 1newA5 PHE 15 HD2 0.02 0.00 -0.33 -0.04 7.28 6.94 1newA5 PHE 15 HE2 0.05 -0.00 -0.12 -0.04 7.38 7.26 1newA5 PHE 15 HZ -0.16 -0.01 -0.11 -0.04 7.32 6.99 1newA5 ASP 16 H -0.19 0.25 0.15 -0.55 8.40 8.07 1newA5 ASP 16 HA 0.04 0.09 0.92 -0.75 4.63 4.93 1newA5 ASP 16 HB2 -0.77 0.07 0.06 -0.04 2.71 2.03 1newA5 ASP 16 HB3 0.06 -0.30 -0.01 -0.04 2.70 2.41 1newA5 HIS 17 H 0.14 0.32 0.11 -0.55 8.41 8.44 1newA5 HIS 17 HA 0.07 0.20 0.71 -0.75 4.63 4.86 1newA5 HIS 17 HB2 0.05 -0.04 -0.37 -0.04 3.26 2.86 1newA5 HIS 17 HB3 0.05 0.05 0.07 -0.04 3.20 3.32 1newA5 HIS 17 HD2 0.12 0.02 0.10 -0.04 6.97 7.16 1newA5 HIS 17 HE1 0.08 0.03 -0.01 -0.04 7.75 7.81 1newA5 LYS 18 H 0.11 0.53 0.38 -0.55 8.42 8.89 1newA5 LYS 18 HA -0.02 0.13 0.51 -0.75 4.32 4.19 1newA5 LYS 18 HB2 0.04 0.02 0.24 -0.04 1.87 2.12 1newA5 LYS 18 HB3 0.04 0.02 0.17 -0.04 1.79 1.98 1newA5 LYS 18 HG2 0.02 0.04 0.01 -0.04 1.46 1.48 1newA5 LYS 18 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1newA5 LYS 18 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1newA5 LYS 18 HD3 -0.01 0.05 0.00 -0.04 1.68 1.68 1newA5 LYS 18 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1newA5 LYS 18 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.96 1newA5 ALA 19 H 0.08 0.27 0.20 -0.55 8.40 8.39 1newA5 ALA 19 HA 0.06 0.12 0.39 -0.75 4.34 4.16 1newA5 ALA 19 HB3 0.10 0.02 0.13 -0.04 1.41 1.61 1newA5 HIS 20 H 0.20 -0.04 -0.58 -0.55 8.41 7.44 1newA5 HIS 20 HA 0.02 0.17 0.72 -0.75 4.63 4.79 1newA5 HIS 20 HB2 0.07 -0.00 -0.14 -0.04 3.26 3.15 1newA5 HIS 20 HB3 0.04 0.03 -0.08 -0.04 3.20 3.15 1newA5 HIS 20 HD2 0.05 0.05 -0.01 -0.04 6.97 7.01 1newA5 HIS 20 HE1 0.06 0.04 -0.03 -0.04 7.75 7.78 1newA5 ALA 21 H 0.09 0.52 -0.06 -0.55 8.40 8.41 1newA5 ALA 21 HA 0.03 -0.23 0.38 -0.75 4.34 3.77 1newA5 ALA 21 HB3 -0.03 0.04 0.16 -0.04 1.41 1.54 1newA5 GLU 22 H 0.03 0.57 -0.31 -0.55 8.60 8.35 1newA5 GLU 22 HA 0.00 0.02 0.37 -0.75 4.29 3.93 1newA5 GLU 22 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 1newA5 GLU 22 HB3 0.01 0.00 0.07 -0.04 1.99 2.04 1newA5 GLU 22 HG2 0.02 -0.06 0.04 -0.04 2.34 2.30 1newA5 GLU 22 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 1newA5 LYS 23 H -0.01 0.38 -0.25 -0.55 8.42 7.99 1newA5 LYS 23 HA -0.02 0.10 0.60 -0.75 4.32 4.23 1newA5 LYS 23 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.83 1newA5 LYS 23 HB3 -0.08 0.05 0.21 -0.04 1.79 1.93 1newA5 LYS 23 HG2 -0.11 -0.04 -0.03 -0.04 1.46 1.24 1newA5 LYS 23 HG3 -0.05 0.03 -0.12 -0.04 1.46 1.27 1newA5 LYS 23 HD2 -0.08 -0.02 0.01 -0.04 1.69 1.56 1newA5 LYS 23 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 1newA5 LYS 23 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 1newA5 LYS 23 HE3 -0.03 0.04 0.03 -0.04 2.99 2.99 1newA5 LEU 24 H -0.01 0.52 0.09 -0.55 8.37 8.42 1newA5 LEU 24 HA -0.01 0.09 0.30 -0.75 4.35 3.98 1newA5 LEU 24 HB2 0.05 -0.05 -0.22 -0.04 1.64 1.37 1newA5 LEU 24 HB3 0.04 -0.13 -0.25 -0.04 1.64 1.25 1newA5 LEU 24 HG -0.01 0.06 -0.06 -0.04 1.64 1.59 1newA5 LEU 24 HD13 -0.12 -0.04 -0.01 -0.04 0.93 0.72 1newA5 LEU 24 HD23 0.12 -0.02 -0.15 -0.04 0.89 0.79 1newA5 GLY 25 H 0.01 0.52 0.03 -0.55 8.43 8.44 1newA5 GLY 25 HA2 0.01 0.11 0.28 -0.51 4.01 3.89 1newA5 GLY 25 HA3 0.01 0.16 0.42 -0.51 4.01 4.09 1newA5 CYS 26 H 0.04 0.10 -0.04 -0.55 8.50 8.05 1newA5 CYS 26 HA 0.13 0.02 0.37 -0.75 4.58 4.34 1newA5 CYS 26 HB2 0.04 0.10 0.15 -0.04 2.97 3.22 1newA5 CYS 26 HB3 0.08 -0.01 0.01 -0.04 2.97 3.01 1newA5 ASP 27 H 0.05 0.79 0.26 -0.55 8.40 8.95 1newA5 ASP 27 HA 0.08 0.02 0.02 -0.75 4.63 3.99 1newA5 ASP 27 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1newA5 ASP 27 HB3 0.03 0.09 0.02 -0.04 2.70 2.80 1newA5 ALA 28 H 0.04 -0.02 -0.91 -0.55 8.40 6.97 1newA5 ALA 28 HA 0.02 0.15 0.66 -0.75 4.34 4.41 1newA5 ALA 28 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1newA5 CYS 29 H 0.04 0.38 -0.06 -0.55 8.50 8.32 1newA5 CYS 29 HA -0.05 0.15 0.77 -0.75 4.58 4.70 1newA5 CYS 29 HB2 -0.10 -0.02 0.15 -0.04 2.97 2.96 1newA5 CYS 29 HB3 -0.22 -0.04 -0.02 -0.04 2.97 2.65 1newA5 HIS 30 H 0.09 0.42 0.18 -0.55 8.41 8.56 1newA5 HIS 30 HA 0.03 0.12 0.56 -0.75 4.63 4.59 1newA5 HIS 30 HB2 0.03 -0.01 -0.22 -0.04 3.26 3.03 1newA5 HIS 30 HB3 0.03 -0.06 -0.16 -0.04 3.20 2.97 1newA5 HIS 30 HD2 0.06 -0.04 0.03 -0.04 6.97 6.98 1newA5 HIS 30 HE1 0.11 0.08 -0.15 -0.04 7.75 7.75 1newA5 GLU 31 H 0.14 0.24 -0.05 -0.55 8.60 8.38 1newA5 GLU 31 HA 0.06 0.11 0.35 -0.75 4.29 4.05 1newA5 GLU 31 HB2 0.04 0.19 -0.05 -0.04 2.09 2.23 1newA5 GLU 31 HB3 0.04 -0.05 0.06 -0.04 1.99 2.01 1newA5 GLU 31 HG2 0.03 -0.05 -0.16 -0.04 2.34 2.11 1newA5 GLU 31 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 1newA5 GLY 32 H 0.03 0.19 -0.00 -0.55 8.43 8.10 1newA5 GLY 32 HA2 0.01 0.04 0.36 -0.51 4.01 3.92 1newA5 GLY 32 HA3 0.02 0.08 0.22 -0.51 4.01 3.82 1newA5 THR 33 H 0.02 0.66 0.44 -0.55 8.28 8.84 1newA5 THR 33 HA -0.02 0.18 0.76 -0.75 4.39 4.55 1newA5 THR 33 HB 0.01 0.01 0.24 -0.04 4.32 4.54 1newA5 THR 33 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 1newA5 PRO 34 HA -0.31 0.07 0.36 -0.51 4.44 4.06 1newA5 PRO 34 HB2 -0.87 0.03 0.11 -0.04 2.28 1.51 1newA5 PRO 34 HB3 -0.44 -0.05 -0.06 -0.04 2.02 1.43 1newA5 PRO 34 HG2 -0.15 0.03 0.06 -0.04 2.03 1.92 1newA5 PRO 34 HG3 -0.13 0.03 0.00 -0.04 2.03 1.89 1newA5 PRO 34 HD2 -0.07 0.09 0.10 -0.04 3.68 3.77 1newA5 PRO 34 HD3 -0.06 0.25 -0.13 -0.04 3.65 3.67 1newA5 ALA 35 H 0.01 0.55 0.09 -0.55 8.40 8.50 1newA5 ALA 35 HA 0.01 0.10 0.62 -0.75 4.34 4.32 1newA5 ALA 35 HB3 0.03 -0.00 0.04 -0.04 1.41 1.43 1newA5 LYS 36 H 0.05 0.09 0.11 -0.55 8.42 8.12 1newA5 LYS 36 HA 0.12 0.02 0.50 -0.75 4.32 4.20 1newA5 LYS 36 HB2 0.06 0.06 0.04 -0.04 1.87 1.99 1newA5 LYS 36 HB3 0.05 0.01 0.12 -0.04 1.79 1.94 1newA5 LYS 36 HG2 0.03 0.01 0.08 -0.04 1.46 1.54 1newA5 LYS 36 HG3 0.04 -0.05 0.13 -0.04 1.46 1.54 1newA5 LYS 36 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 1newA5 LYS 36 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 1newA5 LYS 36 HE2 0.03 -0.05 -0.14 -0.04 2.99 2.79 1newA5 LYS 36 HE3 0.04 0.16 -0.47 -0.04 2.99 2.68 1newA5 ILE 37 H 0.11 0.10 0.19 -0.55 8.25 8.10 1newA5 ILE 37 HA 0.06 0.14 0.55 -0.75 4.18 4.18 1newA5 ILE 37 HB 0.03 -0.05 0.04 -0.04 1.89 1.87 1newA5 ILE 37 HG12 0.09 0.04 -0.04 -0.04 1.49 1.54 1newA5 ILE 37 HG13 0.13 0.10 0.03 -0.04 1.21 1.43 1newA5 ILE 37 HG23 -0.00 -0.01 -0.14 -0.04 0.93 0.74 1newA5 ILE 37 HD13 -0.18 0.00 -0.10 -0.04 0.88 0.57 1newA5 ALA 38 H 0.02 0.18 0.07 -0.55 8.40 8.13 1newA5 ALA 38 HA 0.01 0.18 0.59 -0.75 4.34 4.36 1newA5 ALA 38 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 1newA5 ILE 39 H 0.01 0.62 -0.00 -0.55 8.25 8.33 1newA5 ILE 39 HA -0.01 -0.17 0.72 -0.75 4.18 3.96 1newA5 ILE 39 HB 0.04 0.11 0.08 -0.04 1.89 2.07 1newA5 ILE 39 HG12 0.04 0.01 -0.21 -0.04 1.49 1.28 1newA5 ILE 39 HG13 0.10 0.07 -0.06 -0.04 1.21 1.28 1newA5 ILE 39 HG23 0.05 -0.02 -0.13 -0.04 0.93 0.79 1newA5 ILE 39 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.62 1newA5 ASP 40 H -0.01 -0.07 -0.07 -0.55 8.40 7.71 1newA5 ASP 40 HA -0.05 0.18 0.47 -0.75 4.63 4.47 1newA5 ASP 40 HB2 -0.03 0.08 0.05 -0.04 2.71 2.77 1newA5 ASP 40 HB3 -0.03 0.22 -0.01 -0.04 2.70 2.84 1newA5 LYS 41 H -0.01 0.06 0.10 -0.55 8.42 8.01 1newA5 LYS 41 HA -0.02 0.11 0.27 -0.75 4.32 3.93 1newA5 LYS 41 HB2 -0.08 0.06 -0.05 -0.04 1.87 1.76 1newA5 LYS 41 HB3 -0.06 0.02 0.05 -0.04 1.79 1.76 1newA5 LYS 41 HG2 -0.28 0.01 0.17 -0.04 1.46 1.31 1newA5 LYS 41 HG3 -0.27 0.01 0.09 -0.04 1.46 1.25 1newA5 LYS 41 HD2 -0.07 0.01 0.08 -0.04 1.69 1.66 1newA5 LYS 41 HD3 -0.15 0.04 0.06 -0.04 1.68 1.59 1newA5 LYS 41 HE2 -0.11 -0.00 0.02 -0.04 2.99 2.86 1newA5 LYS 41 HE3 -0.07 -0.03 -0.00 -0.04 2.99 2.84 1newA5 LYS 42 H 0.01 -0.12 0.04 -0.55 8.42 7.79 1newA5 LYS 42 HA 0.02 0.32 0.72 -0.75 4.32 4.63 1newA5 LYS 42 HB2 0.00 0.03 0.03 -0.04 1.87 1.89 1newA5 LYS 42 HB3 0.00 -0.04 0.22 -0.04 1.79 1.93 1newA5 LYS 42 HG2 0.00 0.03 0.04 -0.04 1.46 1.49 1newA5 LYS 42 HG3 0.01 0.03 -0.06 -0.04 1.46 1.40 1newA5 LYS 42 HD2 0.01 0.06 0.00 -0.04 1.69 1.72 1newA5 LYS 42 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1newA5 LYS 42 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1newA5 LYS 42 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1newA5 SER 43 H 0.00 0.28 0.12 -0.55 8.46 8.32 1newA5 SER 43 HA -0.01 0.11 0.21 -0.75 4.49 4.04 1newA5 SER 43 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1newA5 SER 43 HB3 -0.02 0.11 -0.09 -0.04 3.93 3.88 1newA5 ALA 44 H -0.01 0.07 -0.18 -0.55 8.40 7.72 1newA5 ALA 44 HA -0.12 0.02 0.30 -0.75 4.34 3.78 1newA5 ALA 44 HB3 0.03 0.02 -0.10 -0.04 1.41 1.31 1newA5 HIS 45 H 0.08 0.28 -0.88 -0.55 8.41 7.34 1newA5 HIS 45 HA -0.03 0.07 0.40 -0.75 4.63 4.32 1newA5 HIS 45 HB2 -0.02 -0.14 -0.23 -0.04 3.26 2.83 1newA5 HIS 45 HB3 -0.01 0.11 0.12 -0.04 3.20 3.37 1newA5 HIS 45 HD2 0.01 -0.12 -0.20 -0.04 6.97 6.61 1newA5 HIS 45 HE1 0.03 0.02 -0.00 -0.04 7.75 7.75 1newA5 LYS 46 H -0.03 0.27 -0.57 -0.55 8.42 7.54 1newA5 LYS 46 HA -0.01 0.16 0.64 -0.75 4.32 4.36 1newA5 LYS 46 HB2 0.01 0.04 -0.04 -0.04 1.87 1.84 1newA5 LYS 46 HB3 -0.00 -0.11 0.00 -0.04 1.79 1.64 1newA5 LYS 46 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1newA5 LYS 46 HG3 -0.01 0.04 -0.07 -0.04 1.46 1.38 1newA5 LYS 46 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1newA5 LYS 46 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.61 1newA5 LYS 46 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 1newA5 LYS 46 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1newA5 ASP 47 H -0.03 0.22 -0.02 -0.55 8.40 8.02 1newA5 ASP 47 HA -0.04 0.13 0.59 -0.75 4.63 4.56 1newA5 ASP 47 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.68 1newA5 ASP 47 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74 1newA5 ALA 48 H -0.08 0.12 -0.25 -0.55 8.40 7.63 1newA5 ALA 48 HA -0.07 0.21 0.40 -0.75 4.34 4.12 1newA5 ALA 48 HB3 -0.08 -0.03 -0.36 -0.04 1.41 0.90 1newA5 CYS 49 H -0.16 0.35 0.16 -0.55 8.50 8.30 1newA5 CYS 49 HA -0.25 0.20 0.99 -0.75 4.58 4.77 1newA5 CYS 49 HB2 -0.27 0.08 0.20 -0.04 2.97 2.94 1newA5 CYS 49 HB3 -0.37 0.03 0.08 -0.04 2.97 2.66 1newA5 LYS 50 H -0.29 0.36 0.17 -0.55 8.42 8.10 1newA5 LYS 50 HA -0.16 0.04 0.42 -0.75 4.32 3.86 1newA5 LYS 50 HB2 -0.12 0.06 0.13 -0.04 1.87 1.90 1newA5 LYS 50 HB3 -0.23 -0.04 0.10 -0.04 1.79 1.58 1newA5 LYS 50 HG2 -0.56 -0.06 0.12 -0.04 1.46 0.92 1newA5 LYS 50 HG3 -0.21 0.06 0.06 -0.04 1.46 1.33 1newA5 LYS 50 HD2 -0.13 -0.03 0.04 -0.04 1.69 1.54 1newA5 LYS 50 HD3 -0.25 -0.02 0.03 -0.04 1.68 1.39 1newA5 LYS 50 HE2 -0.02 -0.03 0.02 -0.04 2.99 2.92 1newA5 LYS 50 HE3 -0.06 0.04 -0.38 -0.04 2.99 2.55 1newA5 THR 51 H -0.05 0.47 0.04 -0.55 8.28 8.18 1newA5 THR 51 HA -0.02 0.19 0.42 -0.75 4.39 4.23 1newA5 THR 51 HB -0.04 0.25 -0.03 -0.04 4.32 4.46 1newA5 THR 51 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.02 1newA5 CYS 52 H 0.01 0.24 0.08 -0.55 8.50 8.28 1newA5 CYS 52 HA 0.02 0.11 0.30 -0.75 4.58 4.26 1newA5 CYS 52 HB2 0.03 0.12 0.12 -0.04 2.97 3.19 1newA5 CYS 52 HB3 0.10 0.01 0.16 -0.04 2.97 3.19 1newA5 HIS 53 H 0.22 0.13 -0.15 -0.55 8.41 8.06 1newA5 HIS 53 HA -0.03 0.06 0.30 -0.75 4.63 4.21 1newA5 HIS 53 HB2 -0.04 -0.05 -0.02 -0.04 3.26 3.11 1newA5 HIS 53 HB3 -0.02 0.02 -0.17 -0.04 3.20 2.99 1newA5 HIS 53 HD2 -0.00 -0.07 -0.00 -0.04 6.97 6.85 1newA5 HIS 53 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1newA5 LYS 54 H 0.05 0.51 -0.65 -0.55 8.42 7.77 1newA5 LYS 54 HA 0.01 0.11 0.53 -0.75 4.32 4.22 1newA5 LYS 54 HB2 0.01 0.12 0.03 -0.04 1.87 1.99 1newA5 LYS 54 HB3 0.00 -0.02 0.10 -0.04 1.79 1.84 1newA5 LYS 54 HG2 0.02 0.04 -0.21 -0.04 1.46 1.26 1newA5 LYS 54 HG3 0.03 -0.12 -0.24 -0.04 1.46 1.09 1newA5 LYS 54 HD2 -0.00 -0.02 -0.07 -0.04 1.69 1.56 1newA5 LYS 54 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1newA5 LYS 54 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1newA5 LYS 54 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1newA5 SER 55 H -0.01 0.47 -0.34 -0.55 8.46 8.03 1newA5 SER 55 HA -0.01 0.09 0.70 -0.75 4.49 4.52 1newA5 SER 55 HB2 -0.01 -0.03 0.14 -0.04 3.95 4.01 1newA5 SER 55 HB3 -0.03 -0.04 0.20 -0.04 3.93 4.02 1newA5 ASN 56 H -0.04 0.09 0.02 -0.55 8.53 8.06 1newA5 ASN 56 HA -0.02 0.16 0.63 -0.75 4.76 4.77 1newA5 ASN 56 HB2 -0.05 -0.02 0.19 -0.04 2.88 2.96 1newA5 ASN 56 HB3 -0.03 -0.00 0.01 -0.04 2.79 2.72 1newA5 ASN 56 HD21 -0.03 -0.01 -0.01 -0.04 7.03 6.94 1newA5 ASN 56 HD22 -0.03 -0.00 -0.02 -0.04 7.74 7.65 1newA5 ASN 57 H -0.06 0.31 0.23 -0.55 8.53 8.46 1newA5 ASN 57 HA -0.03 0.12 0.46 -0.75 4.76 4.55 1newA5 ASN 57 HB2 -0.03 -0.05 0.11 -0.04 2.88 2.87 1newA5 ASN 57 HB3 -0.03 0.18 -0.15 -0.04 2.79 2.75 1newA5 ASN 57 HD21 -0.04 -0.01 -0.17 -0.04 7.03 6.77 1newA5 ASN 57 HD22 -0.04 -0.02 -0.14 -0.04 7.74 7.50 1newA5 GLY 58 H -0.04 0.22 0.20 -0.55 8.43 8.27 1newA5 GLY 58 HA2 -0.06 0.02 0.28 -0.51 4.01 3.75 1newA5 GLY 58 HA3 -0.14 0.21 0.78 -0.51 4.01 4.35 1newA5 PRO 59 HA 0.03 0.10 0.50 -0.51 4.44 4.56 1newA5 PRO 59 HB2 0.10 -0.08 0.07 -0.04 2.28 2.33 1newA5 PRO 59 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 1newA5 PRO 59 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 1newA5 PRO 59 HG3 0.05 0.08 0.06 -0.04 2.03 2.18 1newA5 PRO 59 HD2 -0.17 0.15 0.17 -0.04 3.68 3.79 1newA5 PRO 59 HD3 -0.04 0.12 0.16 -0.04 3.65 3.85 1newA5 THR 60 H 0.03 0.63 0.20 -0.55 8.28 8.60 1newA5 THR 60 HA 0.11 0.10 0.58 -0.75 4.39 4.44 1newA5 THR 60 HB 0.06 0.08 -0.35 -0.04 4.32 4.07 1newA5 THR 60 HG23 0.01 0.05 -0.12 -0.04 1.22 1.12 1newA5 LYS 61 H 0.05 0.16 -0.19 -0.55 8.42 7.88 1newA5 LYS 61 HA 0.03 0.20 0.66 -0.75 4.32 4.45 1newA5 LYS 61 HB2 0.02 -0.00 0.21 -0.04 1.87 2.05 1newA5 LYS 61 HB3 0.02 0.03 0.05 -0.04 1.79 1.85 1newA5 LYS 61 HG2 0.02 -0.10 0.12 -0.04 1.46 1.46 1newA5 LYS 61 HG3 0.03 0.25 0.02 -0.04 1.46 1.72 1newA5 LYS 61 HD2 0.01 -0.01 0.04 -0.04 1.69 1.70 1newA5 LYS 61 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1newA5 LYS 61 HE2 0.02 0.12 0.06 -0.04 2.99 3.16 1newA5 LYS 61 HE3 0.02 -0.04 0.09 -0.04 2.99 3.01 1newA5 CYS 62 H 0.04 0.21 -0.77 -0.55 8.50 7.43 1newA5 CYS 62 HA 0.06 0.01 0.22 -0.75 4.58 4.11 1newA5 CYS 62 HB2 0.04 0.04 -0.10 -0.04 2.97 2.90 1newA5 CYS 62 HB3 0.04 0.09 0.01 -0.04 2.97 3.07 1newA5 GLY 63 H 0.05 0.65 0.37 -0.55 8.43 8.95 1newA5 GLY 63 HA2 0.07 0.10 0.56 -0.51 4.01 4.23 1newA5 GLY 63 HA3 0.05 0.02 0.33 -0.51 4.01 3.89 1newA5 GLY 64 H 0.08 0.31 0.07 -0.55 8.43 8.34 1newA5 GLY 64 HA2 0.05 0.04 0.42 -0.51 4.01 4.02 1newA5 GLY 64 HA3 0.07 -0.05 0.07 -0.51 4.01 3.58 1newA5 CYS 65 H 0.02 0.17 0.10 -0.55 8.50 8.25 1newA5 CYS 65 HA -0.03 0.10 0.66 -0.75 4.58 4.56 1newA5 CYS 65 HB2 -0.21 -0.03 0.18 -0.04 2.97 2.87 1newA5 CYS 65 HB3 -0.32 -0.02 0.03 -0.04 2.97 2.62 1newA5 HIS 66 H 0.02 0.02 0.11 -0.55 8.41 8.01 1newA5 HIS 66 HA 0.05 0.31 0.51 -0.75 4.63 4.75 1newA5 HIS 66 HB2 0.04 -0.06 0.01 -0.04 3.26 3.21 1newA5 HIS 66 HB3 0.04 0.27 -0.08 -0.04 3.20 3.39 1newA5 HIS 66 HD2 0.07 0.02 0.02 -0.04 6.97 7.04 1newA5 HIS 66 HE1 0.07 -0.07 -0.09 -0.04 7.75 7.61 1newA5 ILE 67 H 0.14 0.18 0.13 -0.55 8.25 8.15 1newA5 ILE 67 HA 0.06 0.10 0.68 -0.75 4.18 4.27 1newA5 ILE 67 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 1newA5 ILE 67 HG12 0.06 0.17 -0.11 -0.04 1.49 1.57 1newA5 ILE 67 HG13 0.04 -0.06 -0.04 -0.04 1.21 1.12 1newA5 ILE 67 HG23 0.04 0.05 0.02 -0.04 0.93 1.00 1newA5 ILE 67 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 1newA5 LYS 68 H 0.04 0.10 0.05 -0.55 8.42 8.05 1newA5 LYS 68 HA 0.03 0.19 0.40 -0.75 4.32 4.18 1newA5 LYS 68 HB2 0.03 0.03 0.07 -0.04 1.87 1.95 1newA5 LYS 68 HB3 0.02 -0.01 0.09 -0.04 1.79 1.86 1newA5 LYS 68 HG2 0.02 -0.00 0.04 -0.04 1.46 1.48 1newA5 LYS 68 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 1newA5 LYS 68 HD2 0.02 0.01 0.02 -0.04 1.69 1.69 1newA5 LYS 68 HD3 0.01 -0.01 0.02 -0.04 1.68 1.67 1newA5 LYS 68 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1newA5 LYS 68 HE3 0.01 0.01 0.01 -0.04 2.99 2.98