============================================================================= 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 -4.121 -9.161 1.801 -99.200 -91.000 PHE 15 1.000 -0.641 -3.509 -2.246 -99.200 -91.000 HIS 17 0.900 1.378 -6.877 -6.190 -99.200 -91.000 HIS 20 0.900 -0.850 1.412 -5.518 -99.200 -91.000 HIS 30 0.900 7.636 -6.341 -3.737 -99.200 -91.000 HIS 45 0.900 -1.687 1.458 10.543 -99.200 -91.000 HIS 53 0.900 -0.748 5.755 -0.308 -99.200 -91.000 HIS 66 0.900 -7.333 0.562 6.977 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA30 ALA 1 HA -0.06 0.00 0.15 -0.75 4.34 3.68 1newA30 ALA 1 HB3 0.07 0.01 0.10 -0.04 1.41 1.55 1newA30 ASP 2 H 0.11 0.11 0.09 -0.55 8.40 8.16 1newA30 ASP 2 HA 0.07 0.07 0.88 -0.75 4.63 4.89 1newA30 ASP 2 HB2 0.04 0.02 0.13 -0.04 2.71 2.86 1newA30 ASP 2 HB3 0.03 -0.02 0.04 -0.04 2.70 2.72 1newA30 VAL 3 H 0.08 0.33 0.30 -0.55 8.24 8.39 1newA30 VAL 3 HA 0.05 0.02 0.80 -0.75 4.13 4.25 1newA30 VAL 3 HB 0.02 0.01 -0.01 -0.04 2.12 2.09 1newA30 VAL 3 HG13 0.01 0.01 0.03 -0.04 0.97 0.98 1newA30 VAL 3 HG23 -0.00 0.02 0.04 -0.04 0.95 0.96 1newA30 VAL 4 H 0.08 0.77 0.13 -0.55 8.24 8.67 1newA30 VAL 4 HA -0.05 0.15 0.74 -0.75 4.13 4.22 1newA30 VAL 4 HB 0.24 -0.03 0.07 -0.04 2.12 2.36 1newA30 VAL 4 HG13 -0.21 0.03 0.00 -0.04 0.97 0.75 1newA30 VAL 4 HG23 0.22 -0.00 -0.28 -0.04 0.95 0.85 1newA30 THR 5 H -0.05 0.08 0.06 -0.55 8.28 7.82 1newA30 THR 5 HA 0.03 0.02 0.78 -0.75 4.39 4.46 1newA30 THR 5 HB -0.05 -0.01 0.06 -0.04 4.32 4.28 1newA30 THR 5 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 1newA30 TYR 6 H 0.13 0.76 0.49 -0.55 8.29 9.12 1newA30 TYR 6 HA 0.02 0.08 0.76 -0.75 4.56 4.67 1newA30 TYR 6 HB2 0.02 -0.04 0.12 -0.04 3.06 3.12 1newA30 TYR 6 HB3 0.01 0.08 0.10 -0.04 2.98 3.13 1newA30 TYR 6 HD2 0.01 -0.03 0.03 -0.04 7.15 7.12 1newA30 TYR 6 HE2 -0.06 -0.04 -0.00 -0.04 6.85 6.71 1newA30 GLU 7 H 0.18 0.11 0.15 -0.55 8.60 8.49 1newA30 GLU 7 HA 0.09 0.14 0.75 -0.75 4.29 4.51 1newA30 GLU 7 HB2 0.07 0.00 0.08 -0.04 2.09 2.20 1newA30 GLU 7 HB3 0.06 0.02 0.17 -0.04 1.99 2.19 1newA30 GLU 7 HG2 0.05 -0.00 -0.05 -0.04 2.34 2.30 1newA30 GLU 7 HG3 0.06 0.01 0.05 -0.04 2.34 2.41 1newA30 ASN 8 H 0.07 0.35 0.04 -0.55 8.53 8.44 1newA30 ASN 8 HA 0.05 0.05 0.26 -0.75 4.76 4.35 1newA30 ASN 8 HB2 0.09 -0.10 0.01 -0.04 2.88 2.83 1newA30 ASN 8 HB3 0.10 0.23 0.28 -0.04 2.79 3.36 1newA30 ASN 8 HD21 0.14 0.51 -0.52 -0.04 7.03 7.12 1newA30 ASN 8 HD22 0.18 -0.05 -0.42 -0.04 7.74 7.41 1newA30 LYS 9 H 0.02 0.20 0.09 -0.55 8.42 8.17 1newA30 LYS 9 HA 0.01 0.17 0.26 -0.75 4.32 4.01 1newA30 LYS 9 HB2 -0.00 0.07 0.12 -0.04 1.87 2.02 1newA30 LYS 9 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1newA30 LYS 9 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 1newA30 LYS 9 HG3 -0.01 -0.08 -0.02 -0.04 1.46 1.31 1newA30 LYS 9 HD2 -0.01 0.05 -0.20 -0.04 1.69 1.48 1newA30 LYS 9 HD3 -0.01 0.02 -0.02 -0.04 1.68 1.63 1newA30 LYS 9 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1newA30 LYS 9 HE3 -0.02 -0.02 -0.08 -0.04 2.99 2.83 1newA30 LYS 10 H -0.02 -0.06 -0.62 -0.55 8.42 7.16 1newA30 LYS 10 HA -0.08 0.13 0.66 -0.75 4.32 4.28 1newA30 LYS 10 HB2 -0.24 -0.02 0.01 -0.04 1.87 1.57 1newA30 LYS 10 HB3 -0.39 -0.04 -0.10 -0.04 1.79 1.22 1newA30 LYS 10 HG2 -0.78 -0.05 -0.08 -0.04 1.46 0.50 1newA30 LYS 10 HG3 -0.24 0.04 -0.23 -0.04 1.46 0.99 1newA30 LYS 10 HD2 -0.12 0.00 0.03 -0.04 1.69 1.56 1newA30 LYS 10 HD3 -0.16 -0.03 -0.01 -0.04 1.68 1.44 1newA30 LYS 10 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 1newA30 LYS 10 HE3 -0.06 0.06 0.11 -0.04 2.99 3.06 1newA30 GLY 11 H 0.05 0.30 -0.31 -0.55 8.43 7.92 1newA30 GLY 11 HA2 0.03 0.03 0.20 -0.51 4.01 3.76 1newA30 GLY 11 HA3 0.05 0.18 0.33 -0.51 4.01 4.06 1newA30 ASN 12 H 0.13 0.22 0.09 -0.55 8.53 8.43 1newA30 ASN 12 HA 0.10 -0.02 0.41 -0.75 4.76 4.49 1newA30 ASN 12 HB2 0.05 0.05 -0.23 -0.04 2.88 2.71 1newA30 ASN 12 HB3 0.05 -0.02 -0.06 -0.04 2.79 2.72 1newA30 ASN 12 HD21 0.05 0.60 0.44 -0.04 7.03 8.07 1newA30 ASN 12 HD22 0.04 -0.10 0.11 -0.04 7.74 7.75 1newA30 VAL 13 H 0.10 0.85 0.32 -0.55 8.24 8.95 1newA30 VAL 13 HA 0.01 0.40 0.87 -0.75 4.13 4.66 1newA30 VAL 13 HB -0.14 -0.06 -0.23 -0.04 2.12 1.65 1newA30 VAL 13 HG13 0.10 0.02 -0.03 -0.04 0.97 1.02 1newA30 VAL 13 HG23 -0.04 -0.00 -0.29 -0.04 0.95 0.58 1newA30 THR 14 H 0.00 0.35 0.12 -0.55 8.28 8.20 1newA30 THR 14 HA 0.03 0.01 0.83 -0.75 4.39 4.51 1newA30 THR 14 HB -0.01 0.05 0.16 -0.04 4.32 4.48 1newA30 THR 14 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 1newA30 PHE 15 H 0.13 0.24 -0.09 -0.55 8.34 8.08 1newA30 PHE 15 HA -0.06 0.18 0.75 -0.75 4.62 4.74 1newA30 PHE 15 HB2 0.05 0.01 0.03 -0.04 3.15 3.20 1newA30 PHE 15 HB3 0.02 0.17 0.07 -0.04 3.06 3.28 1newA30 PHE 15 HD2 -0.14 -0.06 -0.18 -0.04 7.28 6.85 1newA30 PHE 15 HE2 -0.48 -0.01 -0.14 -0.04 7.38 6.70 1newA30 PHE 15 HZ -0.30 0.03 -0.01 -0.04 7.32 7.00 1newA30 ASP 16 H -1.53 0.35 0.09 -0.55 8.40 6.76 1newA30 ASP 16 HA -0.14 0.02 0.94 -0.75 4.63 4.70 1newA30 ASP 16 HB2 0.02 0.12 0.01 -0.04 2.71 2.82 1newA30 ASP 16 HB3 0.14 -0.11 -0.07 -0.04 2.70 2.62 1newA30 HIS 17 H 0.08 0.54 0.17 -0.55 8.41 8.65 1newA30 HIS 17 HA 0.10 0.20 0.65 -0.75 4.63 4.83 1newA30 HIS 17 HB2 0.15 -0.11 -0.38 -0.04 3.26 2.87 1newA30 HIS 17 HB3 0.10 0.17 -0.37 -0.04 3.20 3.05 1newA30 HIS 17 HD2 0.23 -0.00 -0.01 -0.04 6.97 7.14 1newA30 HIS 17 HE1 0.12 0.01 -0.10 -0.04 7.75 7.74 1newA30 LYS 18 H 0.15 0.48 0.37 -0.55 8.42 8.86 1newA30 LYS 18 HA 0.08 0.12 0.47 -0.75 4.32 4.24 1newA30 LYS 18 HB2 0.04 0.20 0.27 -0.04 1.87 2.34 1newA30 LYS 18 HB3 0.05 -0.05 0.25 -0.04 1.79 1.99 1newA30 LYS 18 HG2 0.03 -0.01 -0.15 -0.04 1.46 1.28 1newA30 LYS 18 HG3 0.03 0.00 0.04 -0.04 1.46 1.50 1newA30 LYS 18 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1newA30 LYS 18 HD3 0.01 0.07 0.02 -0.04 1.68 1.75 1newA30 LYS 18 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1newA30 LYS 18 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 1newA30 ALA 19 H 0.06 0.16 0.03 -0.55 8.40 8.10 1newA30 ALA 19 HA 0.02 0.09 0.26 -0.75 4.34 3.96 1newA30 ALA 19 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 1newA30 HIS 20 H 0.18 -0.00 -0.85 -0.55 8.41 7.20 1newA30 HIS 20 HA -0.01 0.12 0.64 -0.75 4.63 4.63 1newA30 HIS 20 HB2 -0.01 0.14 0.08 -0.04 3.26 3.43 1newA30 HIS 20 HB3 0.01 -0.01 0.02 -0.04 3.20 3.17 1newA30 HIS 20 HD2 -0.00 0.02 0.04 -0.04 6.97 6.99 1newA30 HIS 20 HE1 -0.15 -0.01 0.02 -0.04 7.75 7.57 1newA30 ALA 21 H 0.16 0.57 0.04 -0.55 8.40 8.62 1newA30 ALA 21 HA 0.10 -0.18 0.38 -0.75 4.34 3.88 1newA30 ALA 21 HB3 0.09 0.01 0.10 -0.04 1.41 1.57 1newA30 GLU 22 H 0.04 0.62 -0.30 -0.55 8.60 8.42 1newA30 GLU 22 HA 0.02 -0.03 0.32 -0.75 4.29 3.84 1newA30 GLU 22 HB2 -0.00 0.19 -0.01 -0.04 2.09 2.22 1newA30 GLU 22 HB3 -0.00 -0.03 -0.03 -0.04 1.99 1.89 1newA30 GLU 22 HG2 0.02 0.12 -0.15 -0.04 2.34 2.29 1newA30 GLU 22 HG3 0.00 -0.06 -0.05 -0.04 2.34 2.19 1newA30 LYS 23 H 0.01 0.46 -0.30 -0.55 8.42 8.03 1newA30 LYS 23 HA -0.00 0.11 0.84 -0.75 4.32 4.51 1newA30 LYS 23 HB2 -0.04 0.05 0.08 -0.04 1.87 1.93 1newA30 LYS 23 HB3 -0.02 -0.05 0.09 -0.04 1.79 1.78 1newA30 LYS 23 HG2 -0.03 -0.02 -0.14 -0.04 1.46 1.23 1newA30 LYS 23 HG3 -0.04 -0.04 0.00 -0.04 1.46 1.34 1newA30 LYS 23 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.60 1newA30 LYS 23 HD3 -0.01 0.15 -0.00 -0.04 1.68 1.77 1newA30 LYS 23 HE2 -0.01 -0.02 -0.16 -0.04 2.99 2.76 1newA30 LYS 23 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.84 1newA30 LEU 24 H 0.04 0.35 0.03 -0.55 8.37 8.24 1newA30 LEU 24 HA 0.03 0.12 0.71 -0.75 4.35 4.45 1newA30 LEU 24 HB2 0.10 -0.02 -0.15 -0.04 1.64 1.54 1newA30 LEU 24 HB3 0.08 -0.03 0.10 -0.04 1.64 1.75 1newA30 LEU 24 HG 0.02 0.02 -0.19 -0.04 1.64 1.46 1newA30 LEU 24 HD13 0.12 0.01 -0.01 -0.04 0.93 1.00 1newA30 LEU 24 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 1newA30 GLY 25 H 0.09 0.29 0.22 -0.55 8.43 8.48 1newA30 GLY 25 HA2 0.06 0.07 0.40 -0.51 4.01 4.03 1newA30 GLY 25 HA3 0.05 0.12 0.32 -0.51 4.01 3.99 1newA30 CYS 26 H 0.07 0.18 0.13 -0.55 8.50 8.33 1newA30 CYS 26 HA 0.22 0.20 0.64 -0.75 4.58 4.89 1newA30 CYS 26 HB2 0.07 -0.07 0.17 -0.04 2.97 3.10 1newA30 CYS 26 HB3 0.11 0.03 0.09 -0.04 2.97 3.16 1newA30 ASP 27 H 0.08 0.13 0.05 -0.55 8.40 8.11 1newA30 ASP 27 HA 0.10 0.07 -0.15 -0.75 4.63 3.89 1newA30 ASP 27 HB2 0.04 0.06 0.00 -0.04 2.71 2.78 1newA30 ASP 27 HB3 0.04 0.10 0.09 -0.04 2.70 2.90 1newA30 ALA 28 H 0.07 -0.01 -1.21 -0.55 8.40 6.71 1newA30 ALA 28 HA 0.02 0.13 0.62 -0.75 4.34 4.36 1newA30 ALA 28 HB3 0.04 0.03 -0.09 -0.04 1.41 1.34 1newA30 CYS 29 H 0.03 0.31 0.08 -0.55 8.50 8.37 1newA30 CYS 29 HA -0.06 0.17 0.80 -0.75 4.58 4.73 1newA30 CYS 29 HB2 -0.21 -0.02 0.17 -0.04 2.97 2.88 1newA30 CYS 29 HB3 -0.24 -0.07 0.03 -0.04 2.97 2.65 1newA30 HIS 30 H 0.01 0.42 0.21 -0.55 8.41 8.51 1newA30 HIS 30 HA 0.02 0.15 0.58 -0.75 4.63 4.62 1newA30 HIS 30 HB2 0.04 -0.09 -0.28 -0.04 3.26 2.88 1newA30 HIS 30 HB3 0.02 -0.05 -0.05 -0.04 3.20 3.08 1newA30 HIS 30 HD2 0.10 -0.01 0.10 -0.04 6.97 7.12 1newA30 HIS 30 HE1 0.04 0.12 0.10 -0.04 7.75 7.97 1newA30 GLU 31 H 0.14 0.27 -0.10 -0.55 8.60 8.36 1newA30 GLU 31 HA 0.06 -0.01 0.24 -0.75 4.29 3.83 1newA30 GLU 31 HB2 0.04 0.22 -0.04 -0.04 2.09 2.26 1newA30 GLU 31 HB3 0.04 -0.00 -0.03 -0.04 1.99 1.96 1newA30 GLU 31 HG2 0.02 -0.02 -0.16 -0.04 2.34 2.15 1newA30 GLU 31 HG3 0.03 0.01 0.06 -0.04 2.34 2.40 1newA30 GLY 32 H 0.04 0.11 0.03 -0.55 8.43 8.06 1newA30 GLY 32 HA2 0.01 0.00 0.30 -0.51 4.01 3.82 1newA30 GLY 32 HA3 0.02 0.08 0.13 -0.51 4.01 3.73 1newA30 THR 33 H 0.00 -0.09 -0.16 -0.55 8.28 7.49 1newA30 THR 33 HA -0.03 -0.01 0.34 -0.75 4.39 3.95 1newA30 THR 33 HB -0.01 0.10 0.41 -0.04 4.32 4.78 1newA30 THR 33 HG23 -0.02 -0.00 -0.03 -0.04 1.22 1.13 1newA30 PRO 34 HA -0.23 0.06 0.43 -0.51 4.44 4.20 1newA30 PRO 34 HB2 -0.87 0.08 0.00 -0.04 2.28 1.45 1newA30 PRO 34 HB3 -0.52 -0.09 0.04 -0.04 2.02 1.41 1newA30 PRO 34 HG2 -0.17 0.09 0.03 -0.04 2.03 1.94 1newA30 PRO 34 HG3 -0.14 0.00 0.05 -0.04 2.03 1.90 1newA30 PRO 34 HD2 -0.07 0.16 0.18 -0.04 3.68 3.91 1newA30 PRO 34 HD3 -0.06 -0.03 0.13 -0.04 3.65 3.65 1newA30 ALA 35 H -0.18 0.28 0.21 -0.55 8.40 8.17 1newA30 ALA 35 HA -0.04 0.09 0.46 -0.75 4.34 4.09 1newA30 ALA 35 HB3 -0.01 0.04 -0.10 -0.04 1.41 1.31 1newA30 LYS 36 H 0.02 0.16 0.09 -0.55 8.42 8.13 1newA30 LYS 36 HA 0.05 0.02 0.45 -0.75 4.32 4.09 1newA30 LYS 36 HB2 0.01 0.09 0.03 -0.04 1.87 1.95 1newA30 LYS 36 HB3 0.03 -0.00 0.11 -0.04 1.79 1.88 1newA30 LYS 36 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 1newA30 LYS 36 HG3 0.01 -0.02 0.14 -0.04 1.46 1.55 1newA30 LYS 36 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1newA30 LYS 36 HD3 0.00 -0.00 0.02 -0.04 1.68 1.66 1newA30 LYS 36 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1newA30 LYS 36 HE3 -0.02 0.10 -0.26 -0.04 2.99 2.76 1newA30 ILE 37 H 0.05 0.16 0.30 -0.55 8.25 8.20 1newA30 ILE 37 HA -0.00 0.08 0.55 -0.75 4.18 4.05 1newA30 ILE 37 HB -0.13 -0.05 0.09 -0.04 1.89 1.77 1newA30 ILE 37 HG12 0.02 0.04 0.01 -0.04 1.49 1.51 1newA30 ILE 37 HG13 0.11 0.09 0.12 -0.04 1.21 1.49 1newA30 ILE 37 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.66 1newA30 ILE 37 HD13 -0.34 0.00 -0.10 -0.04 0.88 0.40 1newA30 ALA 38 H -0.04 0.15 0.10 -0.55 8.40 8.05 1newA30 ALA 38 HA -0.07 0.16 0.47 -0.75 4.34 4.15 1newA30 ALA 38 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1newA30 ILE 39 H -0.14 0.59 -0.01 -0.55 8.25 8.13 1newA30 ILE 39 HA -0.13 -0.05 0.65 -0.75 4.18 3.89 1newA30 ILE 39 HB -0.28 0.10 0.07 -0.04 1.89 1.74 1newA30 ILE 39 HG12 -0.21 0.02 -0.15 -0.04 1.49 1.12 1newA30 ILE 39 HG13 -0.31 0.04 -0.04 -0.04 1.21 0.86 1newA30 ILE 39 HG23 -0.22 -0.02 -0.11 -0.04 0.93 0.54 1newA30 ILE 39 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.60 1newA30 ASP 40 H -0.14 0.01 0.04 -0.55 8.40 7.77 1newA30 ASP 40 HA -0.14 0.10 0.43 -0.75 4.63 4.26 1newA30 ASP 40 HB2 -0.10 0.16 0.06 -0.04 2.71 2.79 1newA30 ASP 40 HB3 -0.09 -0.00 -0.12 -0.04 2.70 2.45 1newA30 LYS 41 H -0.12 0.40 0.25 -0.55 8.42 8.40 1newA30 LYS 41 HA -0.33 0.10 0.44 -0.75 4.32 3.77 1newA30 LYS 41 HB2 -0.13 0.10 -0.43 -0.04 1.87 1.37 1newA30 LYS 41 HB3 -0.12 0.04 -0.03 -0.04 1.79 1.64 1newA30 LYS 41 HG2 -0.37 -0.10 0.12 -0.04 1.46 1.07 1newA30 LYS 41 HG3 -0.37 0.10 0.15 -0.04 1.46 1.30 1newA30 LYS 41 HD2 -0.06 0.02 0.01 -0.04 1.69 1.62 1newA30 LYS 41 HD3 -0.08 0.04 -0.02 -0.04 1.68 1.57 1newA30 LYS 41 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.85 1newA30 LYS 41 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1newA30 LYS 42 H -0.17 0.25 0.07 -0.55 8.42 8.02 1newA30 LYS 42 HA 0.02 0.14 0.36 -0.75 4.32 4.08 1newA30 LYS 42 HB2 -0.03 0.04 -0.04 -0.04 1.87 1.80 1newA30 LYS 42 HB3 -0.03 0.06 0.02 -0.04 1.79 1.80 1newA30 LYS 42 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.42 1newA30 LYS 42 HG3 0.01 0.01 -0.04 -0.04 1.46 1.40 1newA30 LYS 42 HD2 0.00 0.04 -0.01 -0.04 1.69 1.68 1newA30 LYS 42 HD3 -0.00 -0.00 0.00 -0.04 1.68 1.64 1newA30 LYS 42 HE2 -0.02 -0.04 -0.03 -0.04 2.99 2.86 1newA30 LYS 42 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1newA30 SER 43 H -0.04 0.58 0.57 -0.55 8.46 9.02 1newA30 SER 43 HA -0.00 0.06 0.44 -0.75 4.49 4.24 1newA30 SER 43 HB2 -0.05 -0.01 0.20 -0.04 3.95 4.05 1newA30 SER 43 HB3 -0.03 0.04 0.05 -0.04 3.93 3.94 1newA30 ALA 44 H -0.05 0.25 -0.24 -0.55 8.40 7.82 1newA30 ALA 44 HA 0.03 0.07 0.29 -0.75 4.34 3.97 1newA30 ALA 44 HB3 -0.05 0.00 -0.10 -0.04 1.41 1.23 1newA30 HIS 45 H 0.12 0.12 -0.97 -0.55 8.41 7.13 1newA30 HIS 45 HA 0.04 0.06 0.43 -0.75 4.63 4.40 1newA30 HIS 45 HB2 0.01 -0.06 0.04 -0.04 3.26 3.22 1newA30 HIS 45 HB3 0.02 0.09 0.13 -0.04 3.20 3.40 1newA30 HIS 45 HD2 0.06 -0.02 -0.41 -0.04 6.97 6.57 1newA30 HIS 45 HE1 0.03 0.03 -0.01 -0.04 7.75 7.76 1newA30 LYS 46 H 0.08 0.30 -0.40 -0.55 8.42 7.85 1newA30 LYS 46 HA 0.04 0.20 0.84 -0.75 4.32 4.64 1newA30 LYS 46 HB2 0.04 0.02 -0.04 -0.04 1.87 1.85 1newA30 LYS 46 HB3 0.03 -0.12 0.22 -0.04 1.79 1.88 1newA30 LYS 46 HG2 0.02 0.05 -0.03 -0.04 1.46 1.45 1newA30 LYS 46 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1newA30 LYS 46 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 1newA30 LYS 46 HD3 0.01 -0.06 0.01 -0.04 1.68 1.60 1newA30 LYS 46 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 1newA30 LYS 46 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1newA30 ASP 47 H 0.02 0.10 0.17 -0.55 8.40 8.14 1newA30 ASP 47 HA 0.01 0.16 0.34 -0.75 4.63 4.39 1newA30 ASP 47 HB2 0.00 -0.03 0.01 -0.04 2.71 2.65 1newA30 ASP 47 HB3 0.00 0.06 0.06 -0.04 2.70 2.78 1newA30 ALA 48 H 0.02 0.17 -0.18 -0.55 8.40 7.88 1newA30 ALA 48 HA 0.00 0.16 0.32 -0.75 4.34 4.06 1newA30 ALA 48 HB3 0.00 -0.04 -0.15 -0.04 1.41 1.17 1newA30 CYS 49 H 0.08 0.28 0.09 -0.55 8.50 8.40 1newA30 CYS 49 HA 0.19 0.15 0.39 -0.75 4.58 4.56 1newA30 CYS 49 HB2 0.09 -0.19 0.10 -0.04 2.97 2.92 1newA30 CYS 49 HB3 0.14 0.02 0.08 -0.04 2.97 3.16 1newA30 LYS 50 H 0.12 0.42 0.15 -0.55 8.42 8.56 1newA30 LYS 50 HA 0.10 0.13 0.58 -0.75 4.32 4.37 1newA30 LYS 50 HB2 0.03 0.04 0.06 -0.04 1.87 1.96 1newA30 LYS 50 HB3 0.01 0.03 0.15 -0.04 1.79 1.94 1newA30 LYS 50 HG2 -0.03 0.03 0.03 -0.04 1.46 1.44 1newA30 LYS 50 HG3 -0.03 -0.10 0.02 -0.04 1.46 1.31 1newA30 LYS 50 HD2 -0.40 -0.11 0.04 -0.04 1.69 1.17 1newA30 LYS 50 HD3 -0.18 0.16 0.14 -0.04 1.68 1.76 1newA30 LYS 50 HE2 -0.04 0.08 0.07 -0.04 2.99 3.06 1newA30 LYS 50 HE3 -0.08 -0.09 0.06 -0.04 2.99 2.84 1newA30 THR 51 H 0.12 0.58 -0.42 -0.55 8.28 8.01 1newA30 THR 51 HA 0.02 0.04 0.36 -0.75 4.39 4.06 1newA30 THR 51 HB 0.01 0.08 -0.52 -0.04 4.32 3.84 1newA30 THR 51 HG23 -0.01 -0.04 -0.04 -0.04 1.22 1.09 1newA30 CYS 52 H -0.08 0.42 0.05 -0.55 8.50 8.34 1newA30 CYS 52 HA -0.11 0.03 0.31 -0.75 4.58 4.06 1newA30 CYS 52 HB2 -0.09 0.07 0.17 -0.04 2.97 3.08 1newA30 CYS 52 HB3 -0.24 0.07 0.26 -0.04 2.97 3.01 1newA30 HIS 53 H -0.05 0.43 -0.10 -0.55 8.41 8.14 1newA30 HIS 53 HA 0.01 0.12 0.65 -0.75 4.63 4.66 1newA30 HIS 53 HB2 0.02 0.02 0.03 -0.04 3.26 3.29 1newA30 HIS 53 HB3 0.01 0.08 0.08 -0.04 3.20 3.33 1newA30 HIS 53 HD2 0.02 -0.04 0.11 -0.04 6.97 7.02 1newA30 HIS 53 HE1 0.07 -0.12 0.04 -0.04 7.75 7.70 1newA30 LYS 54 H 0.04 0.30 0.25 -0.55 8.42 8.46 1newA30 LYS 54 HA 0.03 0.07 0.45 -0.75 4.32 4.13 1newA30 LYS 54 HB2 0.01 0.03 0.15 -0.04 1.87 2.01 1newA30 LYS 54 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 1newA30 LYS 54 HG2 0.03 -0.02 0.05 -0.04 1.46 1.49 1newA30 LYS 54 HG3 0.03 0.08 0.13 -0.04 1.46 1.66 1newA30 LYS 54 HD2 0.01 -0.04 0.03 -0.04 1.69 1.65 1newA30 LYS 54 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1newA30 LYS 54 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 1newA30 LYS 54 HE3 0.01 0.07 0.04 -0.04 2.99 3.07 1newA30 SER 55 H -0.01 0.01 -0.34 -0.55 8.46 7.58 1newA30 SER 55 HA -0.00 0.07 0.51 -0.75 4.49 4.31 1newA30 SER 55 HB2 -0.01 0.01 -0.04 -0.04 3.95 3.87 1newA30 SER 55 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.90 1newA30 ASN 56 H 0.02 0.54 -0.42 -0.55 8.53 8.12 1newA30 ASN 56 HA 0.00 0.07 0.56 -0.75 4.76 4.65 1newA30 ASN 56 HB2 0.07 0.20 0.09 -0.04 2.88 3.21 1newA30 ASN 56 HB3 0.02 -0.15 0.13 -0.04 2.79 2.75 1newA30 ASN 56 HD21 0.05 0.04 0.13 -0.04 7.03 7.21 1newA30 ASN 56 HD22 -0.10 0.09 -0.07 -0.04 7.74 7.62 1newA30 ASN 57 H 0.01 0.03 0.13 -0.55 8.53 8.15 1newA30 ASN 57 HA 0.01 0.10 0.61 -0.75 4.76 4.73 1newA30 ASN 57 HB2 -0.00 -0.08 0.12 -0.04 2.88 2.87 1newA30 ASN 57 HB3 -0.00 0.00 0.10 -0.04 2.79 2.85 1newA30 ASN 57 HD21 -0.01 -0.05 -0.14 -0.04 7.03 6.79 1newA30 ASN 57 HD22 -0.01 -0.01 -0.16 -0.04 7.74 7.52 1newA30 GLY 58 H 0.00 0.01 0.09 -0.55 8.43 7.99 1newA30 GLY 58 HA2 -0.00 -0.03 0.30 -0.51 4.01 3.76 1newA30 GLY 58 HA3 -0.01 0.11 0.19 -0.51 4.01 3.80 1newA30 PRO 59 HA -0.00 -0.03 0.52 -0.51 4.44 4.42 1newA30 PRO 59 HB2 -0.01 -0.02 -0.11 -0.04 2.28 2.09 1newA30 PRO 59 HB3 -0.01 0.03 0.06 -0.04 2.02 2.07 1newA30 PRO 59 HG2 -0.03 0.03 0.03 -0.04 2.03 2.03 1newA30 PRO 59 HG3 -0.01 0.04 -0.00 -0.04 2.03 2.02 1newA30 PRO 59 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1newA30 PRO 59 HD3 -0.01 0.09 0.13 -0.04 3.65 3.82 1newA30 THR 60 H 0.00 0.08 0.24 -0.55 8.28 8.04 1newA30 THR 60 HA -0.01 0.20 0.64 -0.75 4.39 4.47 1newA30 THR 60 HB 0.02 -0.06 0.01 -0.04 4.32 4.25 1newA30 THR 60 HG23 0.07 -0.04 -0.23 -0.04 1.22 0.98 1newA30 LYS 61 H -0.00 0.15 0.10 -0.55 8.42 8.12 1newA30 LYS 61 HA 0.00 0.18 0.67 -0.75 4.32 4.42 1newA30 LYS 61 HB2 -0.01 -0.06 0.14 -0.04 1.87 1.90 1newA30 LYS 61 HB3 0.00 0.07 -0.04 -0.04 1.79 1.79 1newA30 LYS 61 HG2 0.00 -0.10 0.01 -0.04 1.46 1.33 1newA30 LYS 61 HG3 -0.00 0.11 -0.21 -0.04 1.46 1.32 1newA30 LYS 61 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.65 1newA30 LYS 61 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 1newA30 LYS 61 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1newA30 LYS 61 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1newA30 CYS 62 H -0.00 0.16 0.07 -0.55 8.50 8.18 1newA30 CYS 62 HA 0.05 -0.05 0.37 -0.75 4.58 4.19 1newA30 CYS 62 HB2 -0.01 -0.02 0.12 -0.04 2.97 3.03 1newA30 CYS 62 HB3 -0.00 0.08 0.06 -0.04 2.97 3.07 1newA30 GLY 63 H 0.08 0.02 0.07 -0.55 8.43 8.05 1newA30 GLY 63 HA2 0.04 0.23 0.48 -0.51 4.01 4.25 1newA30 GLY 63 HA3 0.02 0.16 0.74 -0.51 4.01 4.41 1newA30 GLY 64 H 0.01 0.70 -0.25 -0.55 8.43 8.34 1newA30 GLY 64 HA2 -0.04 0.08 0.08 -0.51 4.01 3.62 1newA30 GLY 64 HA3 -0.05 0.09 -0.13 -0.51 4.01 3.41 1newA30 CYS 65 H -0.02 0.70 -0.08 -0.55 8.50 8.56 1newA30 CYS 65 HA -0.06 0.03 0.34 -0.75 4.58 4.13 1newA30 CYS 65 HB2 -0.13 -0.09 0.00 -0.04 2.97 2.71 1newA30 CYS 65 HB3 -0.16 0.27 0.40 -0.04 2.97 3.43 1newA30 HIS 66 H 0.06 0.05 -0.30 -0.55 8.41 7.68 1newA30 HIS 66 HA 0.03 0.21 0.48 -0.75 4.63 4.59 1newA30 HIS 66 HB2 0.01 -0.15 0.03 -0.04 3.26 3.12 1newA30 HIS 66 HB3 0.02 0.06 -0.24 -0.04 3.20 3.01 1newA30 HIS 66 HD2 0.04 -0.03 -0.12 -0.04 6.97 6.81 1newA30 HIS 66 HE1 0.06 0.01 -0.12 -0.04 7.75 7.65 1newA30 ILE 67 H 0.09 0.66 0.33 -0.55 8.25 8.77 1newA30 ILE 67 HA 0.04 0.12 0.53 -0.75 4.18 4.12 1newA30 ILE 67 HB 0.04 -0.04 0.20 -0.04 1.89 2.05 1newA30 ILE 67 HG12 0.02 0.02 -0.02 -0.04 1.49 1.47 1newA30 ILE 67 HG13 0.03 0.18 0.09 -0.04 1.21 1.47 1newA30 ILE 67 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.84 1newA30 ILE 67 HD13 0.01 -0.03 -0.01 -0.04 0.88 0.82 1newA30 LYS 68 H 0.04 0.58 0.16 -0.55 8.42 8.64 1newA30 LYS 68 HA 0.02 0.07 0.02 -0.75 4.32 3.68 1newA30 LYS 68 HB2 0.02 0.14 0.22 -0.04 1.87 2.21 1newA30 LYS 68 HB3 0.00 -0.01 0.04 -0.04 1.79 1.79 1newA30 LYS 68 HG2 0.00 -0.07 0.08 -0.04 1.46 1.43 1newA30 LYS 68 HG3 0.01 -0.04 0.10 -0.04 1.46 1.49 1newA30 LYS 68 HD2 0.00 0.08 0.04 -0.04 1.69 1.77 1newA30 LYS 68 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.70 1newA30 LYS 68 HE2 0.00 -0.03 0.03 -0.04 2.99 2.95 1newA30 LYS 68 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.96