============================================================================= 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 -4.302 -9.018 2.261 -99.200 -91.000 PHE 15 1.000 -2.534 -4.678 0.820 -99.200 -91.000 HIS 17 0.900 1.613 -7.378 -6.160 -99.200 -91.000 HIS 20 0.900 -1.507 1.591 -5.776 -99.200 -91.000 HIS 30 0.900 7.707 -5.959 -3.651 -99.200 -91.000 HIS 45 0.900 -1.765 1.348 10.290 -99.200 -91.000 HIS 53 0.900 -1.934 5.764 -0.464 -99.200 -91.000 HIS 66 0.900 -7.608 0.755 6.852 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA23 ALA 1 HA 0.01 -0.03 0.16 -0.75 4.34 3.73 1newA23 ALA 1 HB3 0.02 -0.01 0.09 -0.04 1.41 1.47 1newA23 ASP 2 H 0.02 0.08 0.17 -0.55 8.40 8.13 1newA23 ASP 2 HA 0.06 0.06 0.76 -0.75 4.63 4.76 1newA23 ASP 2 HB2 0.04 -0.10 0.13 -0.04 2.71 2.73 1newA23 ASP 2 HB3 0.02 0.10 0.15 -0.04 2.70 2.93 1newA23 VAL 3 H 0.02 0.10 0.18 -0.55 8.24 7.99 1newA23 VAL 3 HA 0.02 0.08 0.93 -0.75 4.13 4.40 1newA23 VAL 3 HB -0.01 0.20 0.17 -0.04 2.12 2.44 1newA23 VAL 3 HG13 0.02 -0.03 -0.02 -0.04 0.97 0.89 1newA23 VAL 3 HG23 0.00 -0.00 -0.00 -0.04 0.95 0.91 1newA23 VAL 4 H -0.03 0.80 0.34 -0.55 8.24 8.80 1newA23 VAL 4 HA -0.11 0.14 0.60 -0.75 4.13 4.01 1newA23 VAL 4 HB -0.24 -0.05 -0.07 -0.04 2.12 1.71 1newA23 VAL 4 HG13 -0.60 0.01 0.00 -0.04 0.97 0.34 1newA23 VAL 4 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.60 1newA23 THR 5 H -0.30 0.33 0.20 -0.55 8.28 7.96 1newA23 THR 5 HA -0.10 0.19 0.65 -0.75 4.39 4.37 1newA23 THR 5 HB -0.04 -0.03 -0.05 -0.04 4.32 4.16 1newA23 THR 5 HG23 0.03 -0.00 -0.29 -0.04 1.22 0.92 1newA23 TYR 6 H 0.08 0.75 0.26 -0.55 8.29 8.82 1newA23 TYR 6 HA -0.02 0.10 0.81 -0.75 4.56 4.70 1newA23 TYR 6 HB2 0.03 -0.00 0.08 -0.04 3.06 3.13 1newA23 TYR 6 HB3 -0.03 0.06 0.02 -0.04 2.98 2.99 1newA23 TYR 6 HD2 -0.20 0.04 0.01 -0.04 7.15 6.96 1newA23 TYR 6 HE2 -0.56 -0.01 -0.05 -0.04 6.85 6.19 1newA23 GLU 7 H 0.12 0.16 0.13 -0.55 8.60 8.46 1newA23 GLU 7 HA 0.09 -0.02 0.54 -0.75 4.29 4.14 1newA23 GLU 7 HB2 0.05 0.02 0.13 -0.04 2.09 2.24 1newA23 GLU 7 HB3 0.05 0.04 0.01 -0.04 1.99 2.05 1newA23 GLU 7 HG2 0.05 0.01 0.01 -0.04 2.34 2.36 1newA23 GLU 7 HG3 0.06 -0.01 0.04 -0.04 2.34 2.39 1newA23 ASN 8 H 0.09 0.18 0.11 -0.55 8.53 8.35 1newA23 ASN 8 HA 0.05 0.15 0.74 -0.75 4.76 4.95 1newA23 ASN 8 HB2 0.20 0.22 -0.16 -0.04 2.88 3.10 1newA23 ASN 8 HB3 0.11 -0.10 -0.11 -0.04 2.79 2.65 1newA23 ASN 8 HD21 0.18 0.16 -0.68 -0.04 7.03 6.65 1newA23 ASN 8 HD22 0.16 -0.04 -0.26 -0.04 7.74 7.56 1newA23 LYS 9 H 0.02 0.20 0.11 -0.55 8.42 8.18 1newA23 LYS 9 HA 0.01 0.09 0.25 -0.75 4.32 3.91 1newA23 LYS 9 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 1newA23 LYS 9 HB3 -0.02 0.06 -0.04 -0.04 1.79 1.75 1newA23 LYS 9 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1newA23 LYS 9 HG3 -0.00 0.02 0.06 -0.04 1.46 1.50 1newA23 LYS 9 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1newA23 LYS 9 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 1newA23 LYS 9 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 1newA23 LYS 9 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1newA23 LYS 10 H -0.05 0.04 -0.24 -0.55 8.42 7.62 1newA23 LYS 10 HA -0.05 0.18 0.55 -0.75 4.32 4.24 1newA23 LYS 10 HB2 -0.34 0.00 -0.00 -0.04 1.87 1.49 1newA23 LYS 10 HB3 -0.19 0.04 0.11 -0.04 1.79 1.71 1newA23 LYS 10 HG2 -0.07 -0.11 -0.04 -0.04 1.46 1.20 1newA23 LYS 10 HG3 -0.10 0.01 -0.01 -0.04 1.46 1.32 1newA23 LYS 10 HD2 -0.05 0.03 -0.01 -0.04 1.69 1.62 1newA23 LYS 10 HD3 -0.04 0.06 -0.12 -0.04 1.68 1.54 1newA23 LYS 10 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.84 1newA23 LYS 10 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1newA23 GLY 11 H 0.03 0.35 -0.76 -0.55 8.43 7.50 1newA23 GLY 11 HA2 0.06 -0.04 0.34 -0.51 4.01 3.86 1newA23 GLY 11 HA3 0.08 0.06 0.51 -0.51 4.01 4.15 1newA23 ASN 12 H 0.08 0.13 0.21 -0.55 8.53 8.41 1newA23 ASN 12 HA 0.14 0.01 0.66 -0.75 4.76 4.81 1newA23 ASN 12 HB2 0.08 0.03 -0.16 -0.04 2.88 2.79 1newA23 ASN 12 HB3 0.07 -0.07 0.15 -0.04 2.79 2.90 1newA23 ASN 12 HD21 0.05 -0.00 -0.42 -0.04 7.03 6.61 1newA23 ASN 12 HD22 0.04 0.01 -0.15 -0.04 7.74 7.59 1newA23 VAL 13 H 0.16 0.61 0.33 -0.55 8.24 8.79 1newA23 VAL 13 HA -0.01 0.35 1.01 -0.75 4.13 4.73 1newA23 VAL 13 HB -0.19 0.12 0.07 -0.04 2.12 2.08 1newA23 VAL 13 HG13 0.30 -0.05 0.08 -0.04 0.97 1.26 1newA23 VAL 13 HG23 -0.20 -0.02 -0.08 -0.04 0.95 0.61 1newA23 THR 14 H -0.01 0.25 0.16 -0.55 8.28 8.12 1newA23 THR 14 HA 0.03 0.09 0.98 -0.75 4.39 4.74 1newA23 THR 14 HB -0.02 0.01 0.11 -0.04 4.32 4.38 1newA23 THR 14 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.12 1newA23 PHE 15 H 0.07 0.79 0.30 -0.55 8.34 8.95 1newA23 PHE 15 HA -0.23 0.14 0.73 -0.75 4.62 4.51 1newA23 PHE 15 HB2 -0.33 -0.08 -0.10 -0.04 3.15 2.59 1newA23 PHE 15 HB3 -0.26 0.04 -0.20 -0.04 3.06 2.59 1newA23 PHE 15 HD2 -0.23 0.05 -0.26 -0.04 7.28 6.80 1newA23 PHE 15 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.27 1newA23 PHE 15 HZ 0.09 -0.08 -0.09 -0.04 7.32 7.19 1newA23 ASP 16 H -0.35 0.32 0.17 -0.55 8.40 7.99 1newA23 ASP 16 HA -0.04 0.08 0.91 -0.75 4.63 4.82 1newA23 ASP 16 HB2 -1.03 0.09 0.11 -0.04 2.71 1.84 1newA23 ASP 16 HB3 -0.02 -0.23 -0.08 -0.04 2.70 2.33 1newA23 HIS 17 H 0.10 0.56 0.36 -0.55 8.41 8.88 1newA23 HIS 17 HA 0.07 0.19 0.90 -0.75 4.63 5.03 1newA23 HIS 17 HB2 0.03 -0.04 -0.13 -0.04 3.26 3.08 1newA23 HIS 17 HB3 0.04 0.12 0.18 -0.04 3.20 3.49 1newA23 HIS 17 HD2 0.12 -0.07 0.06 -0.04 6.97 7.04 1newA23 HIS 17 HE1 0.10 -0.01 -0.05 -0.04 7.75 7.75 1newA23 LYS 18 H 0.14 0.63 0.42 -0.55 8.42 9.06 1newA23 LYS 18 HA 0.07 0.13 0.42 -0.75 4.32 4.19 1newA23 LYS 18 HB2 0.03 0.11 0.20 -0.04 1.87 2.17 1newA23 LYS 18 HB3 0.05 -0.13 0.25 -0.04 1.79 1.92 1newA23 LYS 18 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 1newA23 LYS 18 HG3 0.03 0.01 -0.15 -0.04 1.46 1.30 1newA23 LYS 18 HD2 0.02 -0.03 0.03 -0.04 1.69 1.68 1newA23 LYS 18 HD3 0.00 0.04 0.01 -0.04 1.68 1.70 1newA23 LYS 18 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1newA23 LYS 18 HE3 0.01 0.01 -0.01 -0.04 2.99 2.95 1newA23 ALA 19 H 0.08 0.11 0.03 -0.55 8.40 8.07 1newA23 ALA 19 HA 0.06 0.10 0.27 -0.75 4.34 4.02 1newA23 ALA 19 HB3 0.08 0.01 0.03 -0.04 1.41 1.49 1newA23 HIS 20 H 0.19 -0.02 -0.66 -0.55 8.41 7.37 1newA23 HIS 20 HA 0.02 0.11 0.53 -0.75 4.63 4.54 1newA23 HIS 20 HB2 0.04 0.06 -0.17 -0.04 3.26 3.15 1newA23 HIS 20 HB3 0.04 0.07 -0.07 -0.04 3.20 3.19 1newA23 HIS 20 HD2 0.01 0.08 0.01 -0.04 6.97 7.02 1newA23 HIS 20 HE1 -0.00 0.01 -0.04 -0.04 7.75 7.67 1newA23 ALA 21 H 0.18 0.55 -0.12 -0.55 8.40 8.45 1newA23 ALA 21 HA 0.10 -0.06 0.21 -0.75 4.34 3.84 1newA23 ALA 21 HB3 0.10 0.01 0.09 -0.04 1.41 1.57 1newA23 GLU 22 H 0.06 0.54 -0.32 -0.55 8.60 8.34 1newA23 GLU 22 HA 0.02 -0.02 0.31 -0.75 4.29 3.86 1newA23 GLU 22 HB2 0.02 0.08 -0.02 -0.04 2.09 2.13 1newA23 GLU 22 HB3 0.02 -0.04 0.04 -0.04 1.99 1.96 1newA23 GLU 22 HG2 0.03 -0.05 -0.03 -0.04 2.34 2.26 1newA23 GLU 22 HG3 0.04 0.06 -0.10 -0.04 2.34 2.29 1newA23 LYS 23 H 0.01 0.44 -0.28 -0.55 8.42 8.04 1newA23 LYS 23 HA -0.01 0.10 0.79 -0.75 4.32 4.44 1newA23 LYS 23 HB2 -0.08 0.03 0.18 -0.04 1.87 1.96 1newA23 LYS 23 HB3 -0.05 -0.02 0.01 -0.04 1.79 1.69 1newA23 LYS 23 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.38 1newA23 LYS 23 HG3 -0.02 -0.02 -0.05 -0.04 1.46 1.33 1newA23 LYS 23 HD2 -0.08 -0.00 0.02 -0.04 1.69 1.59 1newA23 LYS 23 HD3 -0.06 -0.00 0.01 -0.04 1.68 1.58 1newA23 LYS 23 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1newA23 LYS 23 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 1newA23 LEU 24 H -0.01 0.51 0.11 -0.55 8.37 8.43 1newA23 LEU 24 HA -0.01 0.02 0.33 -0.75 4.35 3.94 1newA23 LEU 24 HB2 0.06 -0.09 -0.18 -0.04 1.64 1.39 1newA23 LEU 24 HB3 0.04 0.07 -0.10 -0.04 1.64 1.61 1newA23 LEU 24 HG -0.04 0.01 -0.00 -0.04 1.64 1.57 1newA23 LEU 24 HD13 -0.24 -0.07 0.02 -0.04 0.93 0.60 1newA23 LEU 24 HD23 0.10 -0.01 -0.08 -0.04 0.89 0.86 1newA23 GLY 25 H 0.04 0.45 -0.09 -0.55 8.43 8.28 1newA23 GLY 25 HA2 0.04 0.03 0.35 -0.51 4.01 3.93 1newA23 GLY 25 HA3 0.03 0.13 0.66 -0.51 4.01 4.33 1newA23 CYS 26 H 0.06 0.17 0.10 -0.55 8.50 8.28 1newA23 CYS 26 HA 0.19 0.09 0.40 -0.75 4.58 4.50 1newA23 CYS 26 HB2 0.06 -0.03 0.07 -0.04 2.97 3.03 1newA23 CYS 26 HB3 0.09 0.02 0.04 -0.04 2.97 3.09 1newA23 ASP 27 H 0.06 0.08 -0.12 -0.55 8.40 7.87 1newA23 ASP 27 HA 0.08 0.09 0.05 -0.75 4.63 4.10 1newA23 ASP 27 HB2 0.04 0.07 -0.06 -0.04 2.71 2.72 1newA23 ASP 27 HB3 0.04 0.03 0.08 -0.04 2.70 2.81 1newA23 ALA 28 H 0.06 0.25 -0.92 -0.55 8.40 7.24 1newA23 ALA 28 HA 0.03 0.10 0.71 -0.75 4.34 4.42 1newA23 ALA 28 HB3 0.03 0.03 0.01 -0.04 1.41 1.43 1newA23 CYS 29 H 0.06 0.37 0.07 -0.55 8.50 8.45 1newA23 CYS 29 HA -0.04 0.19 0.83 -0.75 4.58 4.80 1newA23 CYS 29 HB2 -0.06 -0.03 0.16 -0.04 2.97 3.00 1newA23 CYS 29 HB3 -0.22 -0.08 0.01 -0.04 2.97 2.65 1newA23 HIS 30 H 0.14 0.49 0.23 -0.55 8.41 8.72 1newA23 HIS 30 HA 0.04 0.14 0.64 -0.75 4.63 4.70 1newA23 HIS 30 HB2 0.05 -0.03 -0.18 -0.04 3.26 3.05 1newA23 HIS 30 HB3 0.04 -0.07 -0.03 -0.04 3.20 3.10 1newA23 HIS 30 HD2 0.10 0.01 0.05 -0.04 6.97 7.09 1newA23 HIS 30 HE1 0.11 -0.09 -0.30 -0.04 7.75 7.43 1newA23 GLU 31 H 0.14 0.33 0.13 -0.55 8.60 8.66 1newA23 GLU 31 HA 0.07 0.05 0.20 -0.75 4.29 3.86 1newA23 GLU 31 HB2 0.04 -0.05 0.08 -0.04 2.09 2.12 1newA23 GLU 31 HB3 0.05 0.25 0.07 -0.04 1.99 2.32 1newA23 GLU 31 HG2 0.05 0.04 -0.19 -0.04 2.34 2.20 1newA23 GLU 31 HG3 0.05 -0.05 -0.11 -0.04 2.34 2.18 1newA23 GLY 32 H 0.03 0.18 0.04 -0.55 8.43 8.14 1newA23 GLY 32 HA2 0.02 0.04 0.38 -0.51 4.01 3.93 1newA23 GLY 32 HA3 0.02 0.09 0.22 -0.51 4.01 3.83 1newA23 THR 33 H 0.02 0.72 0.38 -0.55 8.28 8.85 1newA23 THR 33 HA -0.02 0.12 0.50 -0.75 4.39 4.24 1newA23 THR 33 HB 0.00 -0.04 0.11 -0.04 4.32 4.35 1newA23 THR 33 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.07 1newA23 PRO 34 HA -0.24 0.10 0.39 -0.51 4.44 4.17 1newA23 PRO 34 HB2 -0.94 0.05 0.12 -0.04 2.28 1.46 1newA23 PRO 34 HB3 -0.54 -0.03 -0.00 -0.04 2.02 1.41 1newA23 PRO 34 HG2 -0.18 0.07 0.06 -0.04 2.03 1.94 1newA23 PRO 34 HG3 -0.15 0.01 0.01 -0.04 2.03 1.86 1newA23 PRO 34 HD2 -0.08 0.14 0.06 -0.04 3.68 3.76 1newA23 PRO 34 HD3 -0.07 0.10 -0.05 -0.04 3.65 3.59 1newA23 ALA 35 H 0.00 0.63 0.27 -0.55 8.40 8.76 1newA23 ALA 35 HA -0.01 0.07 0.34 -0.75 4.34 3.98 1newA23 ALA 35 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 1newA23 LYS 36 H 0.13 0.33 0.10 -0.55 8.42 8.43 1newA23 LYS 36 HA 0.16 0.08 0.37 -0.75 4.32 4.18 1newA23 LYS 36 HB2 0.06 -0.20 0.17 -0.04 1.87 1.86 1newA23 LYS 36 HB3 0.06 0.29 0.04 -0.04 1.79 2.15 1newA23 LYS 36 HG2 0.06 -0.05 -0.22 -0.04 1.46 1.21 1newA23 LYS 36 HG3 0.05 -0.01 -0.30 -0.04 1.46 1.16 1newA23 LYS 36 HD2 0.03 0.08 -0.12 -0.04 1.69 1.64 1newA23 LYS 36 HD3 0.03 0.02 -0.10 -0.04 1.68 1.59 1newA23 LYS 36 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1newA23 LYS 36 HE3 0.02 -0.03 0.02 -0.04 2.99 2.96 1newA23 ILE 37 H 0.09 0.03 0.15 -0.55 8.25 7.97 1newA23 ILE 37 HA 0.05 0.23 0.53 -0.75 4.18 4.23 1newA23 ILE 37 HB 0.02 -0.06 -0.02 -0.04 1.89 1.79 1newA23 ILE 37 HG12 -0.06 0.16 -0.06 -0.04 1.49 1.49 1newA23 ILE 37 HG13 -0.06 -0.12 -0.43 -0.04 1.21 0.56 1newA23 ILE 37 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 1newA23 ILE 37 HD13 -0.48 0.04 -0.16 -0.04 0.88 0.24 1newA23 ALA 38 H 0.04 -0.07 0.12 -0.55 8.40 7.95 1newA23 ALA 38 HA 0.01 0.04 0.37 -0.75 4.34 4.01 1newA23 ALA 38 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 1newA23 ILE 39 H 0.01 0.03 0.04 -0.55 8.25 7.78 1newA23 ILE 39 HA 0.04 0.03 0.59 -0.75 4.18 4.09 1newA23 ILE 39 HB -0.05 0.03 0.05 -0.04 1.89 1.88 1newA23 ILE 39 HG12 0.11 -0.10 -0.10 -0.04 1.49 1.36 1newA23 ILE 39 HG13 0.23 0.06 -0.06 -0.04 1.21 1.40 1newA23 ILE 39 HG23 0.11 0.00 -0.11 -0.04 0.93 0.89 1newA23 ILE 39 HD13 0.23 0.03 -0.14 -0.04 0.88 0.96 1newA23 ASP 40 H -0.01 0.04 0.04 -0.55 8.40 7.93 1newA23 ASP 40 HA -0.09 0.08 0.37 -0.75 4.63 4.25 1newA23 ASP 40 HB2 -0.05 0.15 0.15 -0.04 2.71 2.91 1newA23 ASP 40 HB3 -0.03 0.00 -0.04 -0.04 2.70 2.59 1newA23 LYS 41 H -0.03 0.48 0.30 -0.55 8.42 8.61 1newA23 LYS 41 HA -0.15 0.06 0.39 -0.75 4.32 3.87 1newA23 LYS 41 HB2 -0.07 0.05 -0.37 -0.04 1.87 1.44 1newA23 LYS 41 HB3 -0.08 0.00 0.05 -0.04 1.79 1.73 1newA23 LYS 41 HG2 -0.29 -0.06 0.13 -0.04 1.46 1.19 1newA23 LYS 41 HG3 -0.13 0.19 0.26 -0.04 1.46 1.74 1newA23 LYS 41 HD2 -0.08 0.01 0.04 -0.04 1.69 1.61 1newA23 LYS 41 HD3 -0.06 0.04 0.00 -0.04 1.68 1.63 1newA23 LYS 41 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.88 1newA23 LYS 41 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 1newA23 LYS 42 H -0.09 0.24 0.07 -0.55 8.42 8.09 1newA23 LYS 42 HA 0.03 0.13 0.35 -0.75 4.32 4.07 1newA23 LYS 42 HB2 -0.01 0.01 -0.12 -0.04 1.87 1.72 1newA23 LYS 42 HB3 -0.00 0.10 0.06 -0.04 1.79 1.90 1newA23 LYS 42 HG2 0.02 0.02 -0.00 -0.04 1.46 1.45 1newA23 LYS 42 HG3 0.01 0.04 -0.01 -0.04 1.46 1.45 1newA23 LYS 42 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1newA23 LYS 42 HD3 0.02 -0.03 -0.31 -0.04 1.68 1.32 1newA23 LYS 42 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1newA23 LYS 42 HE3 0.01 0.01 -0.04 -0.04 2.99 2.94 1newA23 SER 43 H 0.00 0.63 0.51 -0.55 8.46 9.05 1newA23 SER 43 HA 0.02 0.06 0.42 -0.75 4.49 4.23 1newA23 SER 43 HB2 0.02 -0.08 0.17 -0.04 3.95 4.02 1newA23 SER 43 HB3 0.02 0.09 0.08 -0.04 3.93 4.08 1newA23 ALA 44 H 0.02 0.20 -0.28 -0.55 8.40 7.79 1newA23 ALA 44 HA 0.04 0.09 0.28 -0.75 4.34 3.99 1newA23 ALA 44 HB3 0.01 -0.01 -0.10 -0.04 1.41 1.27 1newA23 HIS 45 H 0.11 0.11 -0.81 -0.55 8.41 7.28 1newA23 HIS 45 HA -0.01 0.08 0.47 -0.75 4.63 4.41 1newA23 HIS 45 HB2 0.01 -0.12 0.06 -0.04 3.26 3.18 1newA23 HIS 45 HB3 0.01 0.08 0.18 -0.04 3.20 3.42 1newA23 HIS 45 HD2 0.03 -0.02 -0.34 -0.04 6.97 6.60 1newA23 HIS 45 HE1 0.04 0.03 -0.00 -0.04 7.75 7.77 1newA23 LYS 46 H 0.06 0.34 -0.50 -0.55 8.42 7.76 1newA23 LYS 46 HA 0.02 0.18 0.63 -0.75 4.32 4.39 1newA23 LYS 46 HB2 0.03 0.05 -0.00 -0.04 1.87 1.91 1newA23 LYS 46 HB3 0.02 -0.07 0.22 -0.04 1.79 1.92 1newA23 LYS 46 HG2 0.01 0.03 0.06 -0.04 1.46 1.52 1newA23 LYS 46 HG3 0.01 0.05 0.08 -0.04 1.46 1.56 1newA23 LYS 46 HD2 0.01 -0.01 0.01 -0.04 1.69 1.67 1newA23 LYS 46 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 1newA23 LYS 46 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 1newA23 LYS 46 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 1newA23 ASP 47 H 0.01 0.15 0.16 -0.55 8.40 8.16 1newA23 ASP 47 HA -0.01 0.08 0.23 -0.75 4.63 4.17 1newA23 ASP 47 HB2 -0.00 0.01 0.06 -0.04 2.71 2.74 1newA23 ASP 47 HB3 -0.01 0.10 0.09 -0.04 2.70 2.85 1newA23 ALA 48 H -0.00 0.30 -0.23 -0.55 8.40 7.92 1newA23 ALA 48 HA -0.04 0.13 0.43 -0.75 4.34 4.10 1newA23 ALA 48 HB3 -0.00 -0.06 -0.24 -0.04 1.41 1.07 1newA23 CYS 49 H -0.05 0.33 -0.00 -0.55 8.50 8.23 1newA23 CYS 49 HA -0.25 0.17 0.86 -0.75 4.58 4.62 1newA23 CYS 49 HB2 -0.11 0.00 0.19 -0.04 2.97 3.01 1newA23 CYS 49 HB3 -0.34 -0.02 0.04 -0.04 2.97 2.61 1newA23 LYS 50 H -0.07 0.20 0.19 -0.55 8.42 8.19 1newA23 LYS 50 HA -0.09 -0.05 0.28 -0.75 4.32 3.71 1newA23 LYS 50 HB2 -0.03 0.02 -0.06 -0.04 1.87 1.75 1newA23 LYS 50 HB3 -0.05 0.03 -0.11 -0.04 1.79 1.62 1newA23 LYS 50 HG2 -0.11 -0.02 0.06 -0.04 1.46 1.35 1newA23 LYS 50 HG3 -0.15 -0.08 0.09 -0.04 1.46 1.28 1newA23 LYS 50 HD2 -0.15 0.07 0.14 -0.04 1.69 1.71 1newA23 LYS 50 HD3 -0.09 0.04 0.03 -0.04 1.68 1.62 1newA23 LYS 50 HE2 -0.18 -0.01 0.02 -0.04 2.99 2.79 1newA23 LYS 50 HE3 -0.58 -0.07 0.03 -0.04 2.99 2.33 1newA23 THR 51 H -0.04 0.47 -0.18 -0.55 8.28 7.99 1newA23 THR 51 HA -0.01 0.01 0.59 -0.75 4.39 4.22 1newA23 THR 51 HB -0.02 0.08 0.03 -0.04 4.32 4.37 1newA23 THR 51 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.12 1newA23 CYS 52 H -0.05 0.44 -0.11 -0.55 8.50 8.23 1newA23 CYS 52 HA 0.02 0.06 0.64 -0.75 4.58 4.54 1newA23 CYS 52 HB2 -0.00 0.10 0.11 -0.04 2.97 3.14 1newA23 CYS 52 HB3 0.00 0.06 0.10 -0.04 2.97 3.09 1newA23 HIS 53 H 0.19 0.15 -0.01 -0.55 8.41 8.19 1newA23 HIS 53 HA -0.03 0.00 0.28 -0.75 4.63 4.14 1newA23 HIS 53 HB2 -0.02 0.25 0.09 -0.04 3.26 3.54 1newA23 HIS 53 HB3 -0.02 -0.10 0.01 -0.04 3.20 3.04 1newA23 HIS 53 HD2 -0.01 -0.01 -0.02 -0.04 6.97 6.88 1newA23 HIS 53 HE1 -0.03 -0.03 -0.04 -0.04 7.75 7.60 1newA23 LYS 54 H 0.07 0.82 -0.46 -0.55 8.42 8.31 1newA23 LYS 54 HA 0.02 0.06 0.38 -0.75 4.32 4.03 1newA23 LYS 54 HB2 0.02 0.12 0.10 -0.04 1.87 2.06 1newA23 LYS 54 HB3 0.01 -0.07 0.05 -0.04 1.79 1.74 1newA23 LYS 54 HG2 0.01 -0.08 0.09 -0.04 1.46 1.45 1newA23 LYS 54 HG3 0.02 0.24 0.14 -0.04 1.46 1.82 1newA23 LYS 54 HD2 0.00 0.15 0.15 -0.04 1.69 1.95 1newA23 LYS 54 HD3 0.00 -0.11 0.06 -0.04 1.68 1.58 1newA23 LYS 54 HE2 -0.01 -0.09 0.04 -0.04 2.99 2.89 1newA23 LYS 54 HE3 -0.01 0.17 0.07 -0.04 2.99 3.18 1newA23 SER 55 H 0.02 0.10 -0.30 -0.55 8.46 7.74 1newA23 SER 55 HA -0.00 0.07 0.39 -0.75 4.49 4.19 1newA23 SER 55 HB2 0.00 -0.03 0.03 -0.04 3.95 3.91 1newA23 SER 55 HB3 -0.00 -0.01 0.15 -0.04 3.93 4.02 1newA23 ASN 56 H -0.01 0.66 -0.64 -0.55 8.53 8.00 1newA23 ASN 56 HA -0.03 0.02 0.63 -0.75 4.76 4.62 1newA23 ASN 56 HB2 -0.08 0.12 -0.04 -0.04 2.88 2.84 1newA23 ASN 56 HB3 -0.08 -0.12 0.12 -0.04 2.79 2.67 1newA23 ASN 56 HD21 0.02 0.00 -0.42 -0.04 7.03 6.58 1newA23 ASN 56 HD22 0.01 -0.00 -0.19 -0.04 7.74 7.51 1newA23 ASN 57 H -0.05 0.04 0.10 -0.55 8.53 8.08 1newA23 ASN 57 HA -0.03 0.21 0.62 -0.75 4.76 4.80 1newA23 ASN 57 HB2 -0.03 -0.05 0.13 -0.04 2.88 2.89 1newA23 ASN 57 HB3 -0.03 0.01 0.04 -0.04 2.79 2.77 1newA23 ASN 57 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.93 1newA23 ASN 57 HD22 -0.03 -0.02 -0.07 -0.04 7.74 7.58 1newA23 GLY 58 H -0.03 0.13 0.08 -0.55 8.43 8.06 1newA23 GLY 58 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.76 1newA23 GLY 58 HA3 -0.06 0.08 0.45 -0.51 4.01 3.97 1newA23 PRO 59 HA -0.02 0.16 0.46 -0.51 4.44 4.54 1newA23 PRO 59 HB2 0.00 -0.14 0.07 -0.04 2.28 2.17 1newA23 PRO 59 HB3 -0.02 0.11 0.12 -0.04 2.02 2.19 1newA23 PRO 59 HG2 -0.21 -0.02 0.08 -0.04 2.03 1.84 1newA23 PRO 59 HG3 -0.11 0.05 0.05 -0.04 2.03 1.98 1newA23 PRO 59 HD2 -0.13 0.38 0.28 -0.04 3.68 4.16 1newA23 PRO 59 HD3 -0.07 0.06 0.16 -0.04 3.65 3.76 1newA23 THR 60 H -0.02 0.08 -0.04 -0.55 8.28 7.75 1newA23 THR 60 HA 0.07 -0.05 0.16 -0.75 4.39 3.82 1newA23 THR 60 HB 0.01 0.03 -0.33 -0.04 4.32 3.99 1newA23 THR 60 HG23 -0.01 0.05 -0.37 -0.04 1.22 0.85 1newA23 LYS 61 H 0.02 -0.01 -0.71 -0.55 8.42 7.17 1newA23 LYS 61 HA 0.01 0.18 0.69 -0.75 4.32 4.44 1newA23 LYS 61 HB2 0.00 -0.06 0.12 -0.04 1.87 1.88 1newA23 LYS 61 HB3 0.00 0.19 -0.19 -0.04 1.79 1.75 1newA23 LYS 61 HG2 0.01 -0.09 -0.24 -0.04 1.46 1.09 1newA23 LYS 61 HG3 0.01 -0.08 0.02 -0.04 1.46 1.36 1newA23 LYS 61 HD2 0.00 -0.09 0.04 -0.04 1.69 1.60 1newA23 LYS 61 HD3 -0.00 0.20 0.05 -0.04 1.68 1.89 1newA23 LYS 61 HE2 -0.00 -0.05 0.04 -0.04 2.99 2.93 1newA23 LYS 61 HE3 -0.00 0.01 0.05 -0.04 2.99 3.01 1newA23 CYS 62 H 0.02 0.19 -0.24 -0.55 8.50 7.92 1newA23 CYS 62 HA 0.03 0.02 0.32 -0.75 4.58 4.19 1newA23 CYS 62 HB2 -0.00 0.03 -0.09 -0.04 2.97 2.86 1newA23 CYS 62 HB3 0.01 0.14 0.09 -0.04 2.97 3.17 1newA23 GLY 63 H 0.03 0.69 0.33 -0.55 8.43 8.94 1newA23 GLY 63 HA2 0.06 0.14 0.59 -0.51 4.01 4.30 1newA23 GLY 63 HA3 0.03 0.05 0.40 -0.51 4.01 3.99 1newA23 GLY 64 H 0.07 0.43 0.18 -0.55 8.43 8.57 1newA23 GLY 64 HA2 0.02 0.17 0.63 -0.51 4.01 4.32 1newA23 GLY 64 HA3 0.05 -0.09 0.20 -0.51 4.01 3.66 1newA23 CYS 65 H 0.03 0.18 0.14 -0.55 8.50 8.30 1newA23 CYS 65 HA -0.03 0.16 0.67 -0.75 4.58 4.62 1newA23 CYS 65 HB2 -0.17 0.06 0.19 -0.04 2.97 3.01 1newA23 CYS 65 HB3 0.00 -0.02 0.05 -0.04 2.97 2.96 1newA23 HIS 66 H 0.10 0.12 -0.33 -0.55 8.41 7.75 1newA23 HIS 66 HA 0.04 0.31 0.55 -0.75 4.63 4.77 1newA23 HIS 66 HB2 0.03 -0.09 0.08 -0.04 3.26 3.24 1newA23 HIS 66 HB3 0.04 0.31 -0.02 -0.04 3.20 3.48 1newA23 HIS 66 HD2 0.05 -0.01 -0.07 -0.04 6.97 6.90 1newA23 HIS 66 HE1 0.09 -0.10 -0.08 -0.04 7.75 7.62 1newA23 ILE 67 H 0.12 0.33 0.05 -0.55 8.25 8.19 1newA23 ILE 67 HA 0.05 0.12 0.75 -0.75 4.18 4.36 1newA23 ILE 67 HB 0.04 -0.02 0.00 -0.04 1.89 1.87 1newA23 ILE 67 HG12 0.03 0.00 -0.11 -0.04 1.49 1.37 1newA23 ILE 67 HG13 0.05 0.15 -0.35 -0.04 1.21 1.02 1newA23 ILE 67 HG23 0.03 -0.00 -0.09 -0.04 0.93 0.83 1newA23 ILE 67 HD13 0.04 0.03 -0.26 -0.04 0.88 0.64 1newA23 LYS 68 H 0.03 0.21 0.01 -0.55 8.42 8.12 1newA23 LYS 68 HA 0.02 0.06 0.16 -0.75 4.32 3.81 1newA23 LYS 68 HB2 0.02 -0.03 -0.22 -0.04 1.87 1.61 1newA23 LYS 68 HB3 0.03 0.11 0.19 -0.04 1.79 2.08 1newA23 LYS 68 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 1newA23 LYS 68 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 1newA23 LYS 68 HD2 0.01 -0.01 0.02 -0.04 1.69 1.68 1newA23 LYS 68 HD3 0.02 -0.00 0.06 -0.04 1.68 1.72 1newA23 LYS 68 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 1newA23 LYS 68 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97