============================================================================= 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 -3.680 -8.047 3.489 -99.200 -91.000 PHE 15 1.000 -2.774 -4.760 0.902 -99.200 -91.000 HIS 17 0.900 0.985 -6.931 -5.802 -99.200 -91.000 HIS 20 0.900 -1.314 1.643 -5.686 -99.200 -91.000 HIS 30 0.900 7.350 -6.328 -3.652 -99.200 -91.000 HIS 45 0.900 -1.998 1.789 10.093 -99.200 -91.000 HIS 53 0.900 -1.565 6.032 -0.814 -99.200 -91.000 HIS 66 0.900 -8.051 0.738 7.228 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA31 ALA 1 HA -0.10 -0.00 0.14 -0.75 4.34 3.62 1newA31 ALA 1 HB3 0.02 -0.01 0.00 -0.04 1.41 1.38 1newA31 ASP 2 H 0.01 0.10 0.15 -0.55 8.40 8.11 1newA31 ASP 2 HA 0.05 0.08 0.73 -0.75 4.63 4.73 1newA31 ASP 2 HB2 0.04 -0.03 0.10 -0.04 2.71 2.78 1newA31 ASP 2 HB3 0.01 0.09 0.07 -0.04 2.70 2.83 1newA31 VAL 3 H 0.08 0.19 0.23 -0.55 8.24 8.18 1newA31 VAL 3 HA 0.13 0.13 0.74 -0.75 4.13 4.38 1newA31 VAL 3 HB 0.06 -0.01 -0.06 -0.04 2.12 2.07 1newA31 VAL 3 HG13 0.04 -0.00 0.00 -0.04 0.97 0.97 1newA31 VAL 3 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 1newA31 VAL 4 H 0.10 0.76 0.13 -0.55 8.24 8.68 1newA31 VAL 4 HA 0.00 0.13 0.73 -0.75 4.13 4.23 1newA31 VAL 4 HB 0.06 -0.03 0.08 -0.04 2.12 2.19 1newA31 VAL 4 HG13 -0.09 0.01 -0.03 -0.04 0.97 0.82 1newA31 VAL 4 HG23 0.23 -0.01 -0.24 -0.04 0.95 0.88 1newA31 THR 5 H -0.02 0.13 0.05 -0.55 8.28 7.90 1newA31 THR 5 HA 0.02 0.01 0.81 -0.75 4.39 4.47 1newA31 THR 5 HB -0.02 0.01 0.08 -0.04 4.32 4.35 1newA31 THR 5 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1newA31 TYR 6 H 0.06 0.76 0.50 -0.55 8.29 9.06 1newA31 TYR 6 HA -0.16 0.12 0.83 -0.75 4.56 4.60 1newA31 TYR 6 HB2 -0.52 0.03 0.11 -0.04 3.06 2.63 1newA31 TYR 6 HB3 -0.02 -0.03 -0.04 -0.04 2.98 2.84 1newA31 TYR 6 HD2 -0.72 0.05 -0.06 -0.04 7.15 6.38 1newA31 TYR 6 HE2 -0.17 0.00 0.04 -0.04 6.85 6.68 1newA31 GLU 7 H 0.09 0.25 0.21 -0.55 8.60 8.60 1newA31 GLU 7 HA 0.10 0.04 0.96 -0.75 4.29 4.64 1newA31 GLU 7 HB2 0.02 0.02 0.06 -0.04 2.09 2.15 1newA31 GLU 7 HB3 0.04 0.05 0.06 -0.04 1.99 2.10 1newA31 GLU 7 HG2 0.04 0.05 -0.29 -0.04 2.34 2.10 1newA31 GLU 7 HG3 -0.00 0.01 -0.18 -0.04 2.34 2.12 1newA31 ASN 8 H 0.10 0.26 0.10 -0.55 8.53 8.44 1newA31 ASN 8 HA 0.07 0.17 0.54 -0.75 4.76 4.79 1newA31 ASN 8 HB2 0.09 -0.09 0.13 -0.04 2.88 2.96 1newA31 ASN 8 HB3 0.15 0.15 -0.25 -0.04 2.79 2.81 1newA31 ASN 8 HD21 0.20 -0.02 -0.28 -0.04 7.03 6.89 1newA31 ASN 8 HD22 0.32 0.53 -0.05 -0.04 7.74 8.50 1newA31 LYS 9 H 0.03 0.12 0.12 -0.55 8.42 8.13 1newA31 LYS 9 HA 0.02 0.19 0.44 -0.75 4.32 4.22 1newA31 LYS 9 HB2 -0.01 -0.01 0.06 -0.04 1.87 1.86 1newA31 LYS 9 HB3 -0.00 0.07 0.03 -0.04 1.79 1.84 1newA31 LYS 9 HG2 0.01 0.06 -0.08 -0.04 1.46 1.41 1newA31 LYS 9 HG3 0.02 -0.11 -0.08 -0.04 1.46 1.25 1newA31 LYS 9 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1newA31 LYS 9 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 1newA31 LYS 9 HE2 0.00 0.01 -0.02 -0.04 2.99 2.95 1newA31 LYS 9 HE3 0.01 0.02 -0.03 -0.04 2.99 2.94 1newA31 LYS 10 H -0.05 -0.06 -0.01 -0.55 8.42 7.74 1newA31 LYS 10 HA -0.07 0.16 0.68 -0.75 4.32 4.33 1newA31 LYS 10 HB2 -0.59 -0.05 0.08 -0.04 1.87 1.26 1newA31 LYS 10 HB3 -0.39 0.03 -0.09 -0.04 1.79 1.30 1newA31 LYS 10 HG2 -0.28 0.02 -0.00 -0.04 1.46 1.17 1newA31 LYS 10 HG3 -0.12 0.05 0.03 -0.04 1.46 1.37 1newA31 LYS 10 HD2 -0.15 -0.07 0.02 -0.04 1.69 1.44 1newA31 LYS 10 HD3 -0.10 0.05 -0.01 -0.04 1.68 1.58 1newA31 LYS 10 HE2 -0.05 0.06 -0.06 -0.04 2.99 2.89 1newA31 LYS 10 HE3 -0.06 -0.00 -0.39 -0.04 2.99 2.50 1newA31 GLY 11 H 0.13 0.01 -0.30 -0.55 8.43 7.72 1newA31 GLY 11 HA2 0.08 0.12 0.19 -0.51 4.01 3.90 1newA31 GLY 11 HA3 0.14 0.03 0.11 -0.51 4.01 3.78 1newA31 ASN 12 H 0.09 0.18 0.14 -0.55 8.53 8.39 1newA31 ASN 12 HA 0.12 -0.03 0.62 -0.75 4.76 4.72 1newA31 ASN 12 HB2 0.07 0.16 0.18 -0.04 2.88 3.25 1newA31 ASN 12 HB3 0.06 -0.06 0.23 -0.04 2.79 2.98 1newA31 ASN 12 HD21 0.04 0.01 -0.11 -0.04 7.03 6.93 1newA31 ASN 12 HD22 0.04 0.00 -0.04 -0.04 7.74 7.70 1newA31 VAL 13 H 0.11 0.72 0.40 -0.55 8.24 8.92 1newA31 VAL 13 HA 0.05 0.23 0.86 -0.75 4.13 4.52 1newA31 VAL 13 HB -0.03 0.06 -0.00 -0.04 2.12 2.11 1newA31 VAL 13 HG13 -0.16 0.02 -0.44 -0.04 0.97 0.35 1newA31 VAL 13 HG23 0.18 -0.02 -0.21 -0.04 0.95 0.86 1newA31 THR 14 H 0.07 0.27 0.14 -0.55 8.28 8.21 1newA31 THR 14 HA 0.09 0.03 0.78 -0.75 4.39 4.54 1newA31 THR 14 HB 0.05 0.03 0.15 -0.04 4.32 4.51 1newA31 THR 14 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 1newA31 PHE 15 H 0.21 0.45 0.03 -0.55 8.34 8.48 1newA31 PHE 15 HA -0.17 0.10 0.69 -0.75 4.62 4.50 1newA31 PHE 15 HB2 -0.03 0.00 0.19 -0.04 3.15 3.27 1newA31 PHE 15 HB3 -0.20 0.01 -0.09 -0.04 3.06 2.75 1newA31 PHE 15 HD2 -0.10 -0.06 -0.12 -0.04 7.28 6.95 1newA31 PHE 15 HE2 -0.31 -0.02 -0.04 -0.04 7.38 6.96 1newA31 PHE 15 HZ -1.27 -0.01 -0.05 -0.04 7.32 5.96 1newA31 ASP 16 H -0.25 0.27 0.12 -0.55 8.40 8.00 1newA31 ASP 16 HA 0.04 0.05 0.73 -0.75 4.63 4.70 1newA31 ASP 16 HB2 0.11 -0.12 0.00 -0.04 2.71 2.67 1newA31 ASP 16 HB3 0.06 0.02 0.07 -0.04 2.70 2.81 1newA31 HIS 17 H 0.16 0.49 0.26 -0.55 8.41 8.77 1newA31 HIS 17 HA 0.07 0.16 0.60 -0.75 4.63 4.71 1newA31 HIS 17 HB2 0.08 -0.11 -0.56 -0.04 3.26 2.63 1newA31 HIS 17 HB3 0.07 0.10 -0.23 -0.04 3.20 3.09 1newA31 HIS 17 HD2 0.13 -0.12 -0.03 -0.04 6.97 6.90 1newA31 HIS 17 HE1 0.16 -0.04 -0.11 -0.04 7.75 7.71 1newA31 LYS 18 H 0.17 0.61 0.39 -0.55 8.42 9.03 1newA31 LYS 18 HA 0.11 0.13 0.52 -0.75 4.32 4.32 1newA31 LYS 18 HB2 0.05 0.06 0.19 -0.04 1.87 2.13 1newA31 LYS 18 HB3 0.07 -0.04 0.22 -0.04 1.79 2.00 1newA31 LYS 18 HG2 0.05 0.01 -0.22 -0.04 1.46 1.26 1newA31 LYS 18 HG3 0.05 0.02 0.02 -0.04 1.46 1.50 1newA31 LYS 18 HD2 0.02 0.02 0.01 -0.04 1.69 1.70 1newA31 LYS 18 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1newA31 LYS 18 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1newA31 LYS 18 HE3 0.02 0.02 -0.02 -0.04 2.99 2.96 1newA31 ALA 19 H 0.11 0.13 0.02 -0.55 8.40 8.11 1newA31 ALA 19 HA 0.08 0.10 0.30 -0.75 4.34 4.06 1newA31 ALA 19 HB3 0.11 0.01 0.05 -0.04 1.41 1.54 1newA31 HIS 20 H 0.25 0.02 -0.77 -0.55 8.41 7.37 1newA31 HIS 20 HA 0.03 0.09 0.51 -0.75 4.63 4.51 1newA31 HIS 20 HB2 0.04 0.20 0.05 -0.04 3.26 3.52 1newA31 HIS 20 HB3 0.02 -0.05 -0.03 -0.04 3.20 3.10 1newA31 HIS 20 HD2 -0.01 0.01 -0.02 -0.04 6.97 6.91 1newA31 HIS 20 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 1newA31 ALA 21 H 0.18 0.58 -0.08 -0.55 8.40 8.54 1newA31 ALA 21 HA 0.10 -0.25 0.40 -0.75 4.34 3.84 1newA31 ALA 21 HB3 0.12 0.04 0.17 -0.04 1.41 1.69 1newA31 GLU 22 H 0.07 0.57 -0.30 -0.55 8.60 8.40 1newA31 GLU 22 HA 0.03 -0.00 0.36 -0.75 4.29 3.92 1newA31 GLU 22 HB2 0.02 0.09 0.01 -0.04 2.09 2.17 1newA31 GLU 22 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1newA31 GLU 22 HG2 0.04 -0.06 -0.02 -0.04 2.34 2.26 1newA31 GLU 22 HG3 0.05 0.09 -0.04 -0.04 2.34 2.40 1newA31 LYS 23 H 0.01 0.44 -0.28 -0.55 8.42 8.04 1newA31 LYS 23 HA -0.01 0.10 0.75 -0.75 4.32 4.41 1newA31 LYS 23 HB2 -0.07 0.08 0.20 -0.04 1.87 2.05 1newA31 LYS 23 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.68 1newA31 LYS 23 HG2 -0.02 -0.05 -0.09 -0.04 1.46 1.26 1newA31 LYS 23 HG3 -0.06 -0.02 0.03 -0.04 1.46 1.37 1newA31 LYS 23 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1newA31 LYS 23 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 1newA31 LYS 23 HE2 -0.05 -0.02 -0.00 -0.04 2.99 2.87 1newA31 LYS 23 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.91 1newA31 LEU 24 H 0.00 0.54 0.10 -0.55 8.37 8.46 1newA31 LEU 24 HA 0.00 0.08 0.26 -0.75 4.35 3.94 1newA31 LEU 24 HB2 0.06 -0.06 -0.19 -0.04 1.64 1.41 1newA31 LEU 24 HB3 0.04 -0.12 -0.21 -0.04 1.64 1.31 1newA31 LEU 24 HG -0.01 0.05 -0.07 -0.04 1.64 1.58 1newA31 LEU 24 HD13 -0.11 -0.04 -0.02 -0.04 0.93 0.72 1newA31 LEU 24 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 1newA31 GLY 25 H 0.05 0.54 0.04 -0.55 8.43 8.51 1newA31 GLY 25 HA2 0.04 0.09 0.26 -0.51 4.01 3.89 1newA31 GLY 25 HA3 0.03 0.18 0.46 -0.51 4.01 4.17 1newA31 CYS 26 H 0.10 0.12 -0.00 -0.55 8.50 8.16 1newA31 CYS 26 HA 0.20 0.04 0.39 -0.75 4.58 4.46 1newA31 CYS 26 HB2 0.07 0.08 0.12 -0.04 2.97 3.21 1newA31 CYS 26 HB3 0.11 -0.03 0.04 -0.04 2.97 3.05 1newA31 ASP 27 H 0.07 0.74 0.38 -0.55 8.40 9.05 1newA31 ASP 27 HA 0.11 -0.09 -0.11 -0.75 4.63 3.79 1newA31 ASP 27 HB2 0.04 0.15 0.09 -0.04 2.71 2.95 1newA31 ASP 27 HB3 0.04 0.06 0.08 -0.04 2.70 2.85 1newA31 ALA 28 H 0.06 -0.04 -1.16 -0.55 8.40 6.71 1newA31 ALA 28 HA 0.01 0.16 0.70 -0.75 4.34 4.46 1newA31 ALA 28 HB3 0.01 0.02 -0.08 -0.04 1.41 1.33 1newA31 CYS 29 H 0.02 0.28 0.11 -0.55 8.50 8.36 1newA31 CYS 29 HA -0.10 0.16 0.77 -0.75 4.58 4.65 1newA31 CYS 29 HB2 -0.18 -0.01 0.12 -0.04 2.97 2.86 1newA31 CYS 29 HB3 -0.29 -0.07 -0.02 -0.04 2.97 2.56 1newA31 HIS 30 H 0.05 0.39 0.17 -0.55 8.41 8.47 1newA31 HIS 30 HA 0.03 0.16 0.58 -0.75 4.63 4.64 1newA31 HIS 30 HB2 0.04 -0.03 -0.22 -0.04 3.26 3.01 1newA31 HIS 30 HB3 0.04 -0.08 -0.05 -0.04 3.20 3.06 1newA31 HIS 30 HD2 0.10 0.01 0.01 -0.04 6.97 7.05 1newA31 HIS 30 HE1 0.12 -0.03 -0.20 -0.04 7.75 7.59 1newA31 GLU 31 H 0.14 0.13 -0.18 -0.55 8.60 8.15 1newA31 GLU 31 HA 0.05 0.15 0.50 -0.75 4.29 4.24 1newA31 GLU 31 HB2 0.03 -0.00 0.11 -0.04 2.09 2.19 1newA31 GLU 31 HB3 0.03 0.20 -0.16 -0.04 1.99 2.02 1newA31 GLU 31 HG2 0.06 -0.08 -0.24 -0.04 2.34 2.04 1newA31 GLU 31 HG3 0.05 0.05 0.01 -0.04 2.34 2.40 1newA31 GLY 32 H 0.06 0.02 -0.06 -0.55 8.43 7.90 1newA31 GLY 32 HA2 0.02 -0.05 0.36 -0.51 4.01 3.83 1newA31 GLY 32 HA3 0.02 0.17 0.54 -0.51 4.01 4.24 1newA31 THR 33 H 0.00 0.02 0.08 -0.55 8.28 7.84 1newA31 THR 33 HA -0.02 0.01 0.39 -0.75 4.39 4.02 1newA31 THR 33 HB 0.00 0.20 0.26 -0.04 4.32 4.74 1newA31 THR 33 HG23 -0.01 0.01 -0.00 -0.04 1.22 1.18 1newA31 PRO 34 HA -0.10 0.05 0.30 -0.51 4.44 4.18 1newA31 PRO 34 HB2 -0.67 0.05 -0.03 -0.04 2.28 1.59 1newA31 PRO 34 HB3 -0.86 -0.06 0.03 -0.04 2.02 1.09 1newA31 PRO 34 HG2 -0.17 0.10 -0.04 -0.04 2.03 1.88 1newA31 PRO 34 HG3 -0.21 0.03 0.02 -0.04 2.03 1.83 1newA31 PRO 34 HD2 -0.07 0.14 0.18 -0.04 3.68 3.88 1newA31 PRO 34 HD3 -0.08 -0.00 0.15 -0.04 3.65 3.67 1newA31 ALA 35 H -0.02 0.04 0.15 -0.55 8.40 8.02 1newA31 ALA 35 HA -0.01 0.13 0.66 -0.75 4.34 4.37 1newA31 ALA 35 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37 1newA31 LYS 36 H 0.13 0.28 0.28 -0.55 8.42 8.55 1newA31 LYS 36 HA 0.16 0.11 0.47 -0.75 4.32 4.30 1newA31 LYS 36 HB2 0.09 -0.02 0.09 -0.04 1.87 1.99 1newA31 LYS 36 HB3 0.07 0.22 -0.15 -0.04 1.79 1.89 1newA31 LYS 36 HG2 0.07 -0.06 -0.18 -0.04 1.46 1.25 1newA31 LYS 36 HG3 0.07 -0.06 -0.32 -0.04 1.46 1.11 1newA31 LYS 36 HD2 0.04 0.06 -0.16 -0.04 1.69 1.59 1newA31 LYS 36 HD3 0.04 0.00 -0.12 -0.04 1.68 1.57 1newA31 LYS 36 HE2 0.04 -0.05 -0.11 -0.04 2.99 2.83 1newA31 LYS 36 HE3 0.05 0.03 -0.06 -0.04 2.99 2.96 1newA31 ILE 37 H 0.13 0.32 0.15 -0.55 8.25 8.30 1newA31 ILE 37 HA 0.06 0.12 0.42 -0.75 4.18 4.03 1newA31 ILE 37 HB 0.04 -0.03 -0.01 -0.04 1.89 1.85 1newA31 ILE 37 HG12 -0.01 0.16 0.06 -0.04 1.49 1.66 1newA31 ILE 37 HG13 0.07 -0.11 -0.49 -0.04 1.21 0.63 1newA31 ILE 37 HG23 -0.04 0.01 -0.13 -0.04 0.93 0.73 1newA31 ILE 37 HD13 -0.47 0.03 -0.18 -0.04 0.88 0.22 1newA31 ALA 38 H 0.04 0.21 0.04 -0.55 8.40 8.14 1newA31 ALA 38 HA 0.06 0.16 0.51 -0.75 4.34 4.31 1newA31 ALA 38 HB3 0.03 0.02 0.14 -0.04 1.41 1.56 1newA31 ILE 39 H 0.11 0.55 0.18 -0.55 8.25 8.54 1newA31 ILE 39 HA 0.01 -0.15 0.77 -0.75 4.18 4.05 1newA31 ILE 39 HB 0.19 0.10 0.15 -0.04 1.89 2.29 1newA31 ILE 39 HG12 0.04 0.01 -0.26 -0.04 1.49 1.24 1newA31 ILE 39 HG13 -0.01 0.08 -0.06 -0.04 1.21 1.17 1newA31 ILE 39 HG23 -0.10 -0.00 -0.12 -0.04 0.93 0.66 1newA31 ILE 39 HD13 -0.10 -0.00 -0.13 -0.04 0.88 0.61 1newA31 ASP 40 H 0.00 -0.07 0.02 -0.55 8.40 7.80 1newA31 ASP 40 HA 0.06 0.23 0.68 -0.75 4.63 4.84 1newA31 ASP 40 HB2 0.04 0.14 -0.01 -0.04 2.71 2.84 1newA31 ASP 40 HB3 0.02 -0.03 -0.02 -0.04 2.70 2.63 1newA31 LYS 41 H -0.03 0.17 0.10 -0.55 8.42 8.10 1newA31 LYS 41 HA -0.23 0.14 0.52 -0.75 4.32 3.99 1newA31 LYS 41 HB2 -0.13 0.07 -0.26 -0.04 1.87 1.50 1newA31 LYS 41 HB3 -0.09 0.01 0.01 -0.04 1.79 1.68 1newA31 LYS 41 HG2 -0.38 0.02 0.16 -0.04 1.46 1.22 1newA31 LYS 41 HG3 -0.46 0.02 0.06 -0.04 1.46 1.05 1newA31 LYS 41 HD2 -0.11 0.03 0.03 -0.04 1.69 1.59 1newA31 LYS 41 HD3 -0.09 -0.01 0.00 -0.04 1.68 1.53 1newA31 LYS 41 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 1newA31 LYS 41 HE3 -0.03 0.04 0.07 -0.04 2.99 3.03 1newA31 LYS 42 H -0.02 -0.09 0.05 -0.55 8.42 7.80 1newA31 LYS 42 HA 0.01 0.31 0.78 -0.75 4.32 4.66 1newA31 LYS 42 HB2 -0.00 -0.04 0.26 -0.04 1.87 2.05 1newA31 LYS 42 HB3 0.00 0.10 0.16 -0.04 1.79 2.01 1newA31 LYS 42 HG2 0.00 0.12 0.02 -0.04 1.46 1.56 1newA31 LYS 42 HG3 -0.01 -0.12 -0.13 -0.04 1.46 1.17 1newA31 LYS 42 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1newA31 LYS 42 HD3 0.00 0.03 0.05 -0.04 1.68 1.72 1newA31 LYS 42 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1newA31 LYS 42 HE3 0.00 0.03 0.00 -0.04 2.99 2.98 1newA31 SER 43 H -0.01 0.26 0.17 -0.55 8.46 8.33 1newA31 SER 43 HA -0.02 0.08 0.31 -0.75 4.49 4.10 1newA31 SER 43 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 1newA31 SER 43 HB3 -0.05 0.10 -0.01 -0.04 3.93 3.94 1newA31 ALA 44 H -0.04 0.07 -0.16 -0.55 8.40 7.73 1newA31 ALA 44 HA -0.13 0.00 0.36 -0.75 4.34 3.82 1newA31 ALA 44 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.25 1newA31 HIS 45 H 0.09 0.34 -0.74 -0.55 8.41 7.55 1newA31 HIS 45 HA -0.04 0.11 0.61 -0.75 4.63 4.55 1newA31 HIS 45 HB2 -0.02 -0.06 -0.21 -0.04 3.26 2.94 1newA31 HIS 45 HB3 -0.01 0.06 0.04 -0.04 3.20 3.25 1newA31 HIS 45 HD2 -0.02 -0.10 -0.35 -0.04 6.97 6.46 1newA31 HIS 45 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 1newA31 LYS 46 H 0.01 0.29 -0.27 -0.55 8.42 7.89 1newA31 LYS 46 HA -0.01 0.21 0.72 -0.75 4.32 4.48 1newA31 LYS 46 HB2 0.01 0.06 -0.12 -0.04 1.87 1.78 1newA31 LYS 46 HB3 -0.01 -0.09 0.08 -0.04 1.79 1.73 1newA31 LYS 46 HG2 -0.01 0.03 0.09 -0.04 1.46 1.52 1newA31 LYS 46 HG3 -0.00 0.08 0.04 -0.04 1.46 1.53 1newA31 LYS 46 HD2 -0.00 0.06 0.00 -0.04 1.69 1.70 1newA31 LYS 46 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 1newA31 LYS 46 HE2 -0.01 0.06 0.03 -0.04 2.99 3.02 1newA31 LYS 46 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98 1newA31 ASP 47 H -0.03 0.12 0.10 -0.55 8.40 8.04 1newA31 ASP 47 HA -0.05 0.12 0.31 -0.75 4.63 4.26 1newA31 ASP 47 HB2 -0.03 -0.02 0.10 -0.04 2.71 2.72 1newA31 ASP 47 HB3 -0.03 0.08 0.16 -0.04 2.70 2.87 1newA31 ALA 48 H -0.07 0.33 -0.54 -0.55 8.40 7.58 1newA31 ALA 48 HA -0.11 0.25 0.68 -0.75 4.34 4.41 1newA31 ALA 48 HB3 -0.13 -0.06 -0.22 -0.04 1.41 0.96 1newA31 CYS 49 H -0.16 -0.03 0.07 -0.55 8.50 7.84 1newA31 CYS 49 HA -0.34 0.16 -0.16 -0.75 4.58 3.49 1newA31 CYS 49 HB2 -0.24 0.10 0.13 -0.04 2.97 2.92 1newA31 CYS 49 HB3 -0.36 0.01 0.01 -0.04 2.97 2.59 1newA31 LYS 50 H -0.16 0.46 0.18 -0.55 8.42 8.35 1newA31 LYS 50 HA -0.15 -0.01 0.50 -0.75 4.32 3.92 1newA31 LYS 50 HB2 -0.12 -0.08 -0.11 -0.04 1.87 1.52 1newA31 LYS 50 HB3 -0.10 0.00 -0.13 -0.04 1.79 1.52 1newA31 LYS 50 HG2 -0.30 -0.10 0.07 -0.04 1.46 1.08 1newA31 LYS 50 HG3 -0.24 0.07 0.08 -0.04 1.46 1.33 1newA31 LYS 50 HD2 -0.09 -0.03 -0.01 -0.04 1.69 1.51 1newA31 LYS 50 HD3 -0.10 0.04 0.06 -0.04 1.68 1.64 1newA31 LYS 50 HE2 -0.16 -0.12 -0.06 -0.04 2.99 2.61 1newA31 LYS 50 HE3 -0.14 -0.09 0.04 -0.04 2.99 2.76 1newA31 THR 51 H -0.10 0.40 -0.23 -0.55 8.28 7.81 1newA31 THR 51 HA -0.05 0.02 0.23 -0.75 4.39 3.83 1newA31 THR 51 HB -0.06 0.03 0.02 -0.04 4.32 4.27 1newA31 THR 51 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.01 1newA31 CYS 52 H -0.11 0.43 -0.12 -0.55 8.50 8.15 1newA31 CYS 52 HA -0.02 -0.02 0.39 -0.75 4.58 4.18 1newA31 CYS 52 HB2 -0.05 0.03 0.05 -0.04 2.97 2.96 1newA31 CYS 52 HB3 -0.10 0.06 0.08 -0.04 2.97 2.97 1newA31 HIS 53 H 0.05 0.12 -0.11 -0.55 8.41 7.92 1newA31 HIS 53 HA -0.04 0.01 0.35 -0.75 4.63 4.20 1newA31 HIS 53 HB2 -0.04 0.26 -0.33 -0.04 3.26 3.12 1newA31 HIS 53 HB3 -0.03 -0.13 -0.10 -0.04 3.20 2.90 1newA31 HIS 53 HD2 -0.04 -0.09 -0.19 -0.04 6.97 6.60 1newA31 HIS 53 HE1 0.21 -0.10 -0.00 -0.04 7.75 7.81 1newA31 LYS 54 H 0.06 0.55 -0.04 -0.55 8.42 8.44 1newA31 LYS 54 HA 0.01 0.03 0.57 -0.75 4.32 4.18 1newA31 LYS 54 HB2 0.00 -0.03 0.13 -0.04 1.87 1.93 1newA31 LYS 54 HB3 0.01 -0.01 0.09 -0.04 1.79 1.85 1newA31 LYS 54 HG2 0.00 0.22 0.17 -0.04 1.46 1.81 1newA31 LYS 54 HG3 -0.00 0.03 0.23 -0.04 1.46 1.67 1newA31 LYS 54 HD2 -0.01 -0.07 0.05 -0.04 1.69 1.63 1newA31 LYS 54 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 1newA31 LYS 54 HE2 -0.02 -0.06 0.00 -0.04 2.99 2.87 1newA31 LYS 54 HE3 -0.02 0.05 0.01 -0.04 2.99 2.98 1newA31 SER 55 H 0.01 0.43 -0.03 -0.55 8.46 8.32 1newA31 SER 55 HA -0.00 0.14 0.70 -0.75 4.49 4.57 1newA31 SER 55 HB2 0.01 -0.01 -0.10 -0.04 3.95 3.81 1newA31 SER 55 HB3 -0.00 0.04 -0.05 -0.04 3.93 3.88 1newA31 ASN 56 H -0.01 0.20 0.15 -0.55 8.53 8.32 1newA31 ASN 56 HA -0.02 0.15 0.62 -0.75 4.76 4.76 1newA31 ASN 56 HB2 -0.03 -0.03 0.16 -0.04 2.88 2.94 1newA31 ASN 56 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 1newA31 ASN 56 HD21 -0.02 -0.11 -0.33 -0.04 7.03 6.54 1newA31 ASN 56 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.62 1newA31 ASN 57 H -0.04 0.33 0.34 -0.55 8.53 8.61 1newA31 ASN 57 HA -0.04 0.10 0.49 -0.75 4.76 4.55 1newA31 ASN 57 HB2 -0.04 0.13 -0.02 -0.04 2.88 2.91 1newA31 ASN 57 HB3 -0.06 -0.03 -0.02 -0.04 2.79 2.65 1newA31 ASN 57 HD21 -0.05 0.00 -0.05 -0.04 7.03 6.90 1newA31 ASN 57 HD22 -0.05 -0.01 -0.03 -0.04 7.74 7.61 1newA31 GLY 58 H -0.08 0.11 0.02 -0.55 8.43 7.94 1newA31 GLY 58 HA2 -0.26 0.06 0.33 -0.51 4.01 3.63 1newA31 GLY 58 HA3 -0.37 0.14 0.56 -0.51 4.01 3.83 1newA31 PRO 59 HA -0.01 0.12 0.43 -0.51 4.44 4.47 1newA31 PRO 59 HB2 -0.00 0.15 0.32 -0.04 2.28 2.71 1newA31 PRO 59 HB3 -0.02 0.04 0.15 -0.04 2.02 2.15 1newA31 PRO 59 HG2 -0.03 -0.05 0.05 -0.04 2.03 1.96 1newA31 PRO 59 HG3 -0.03 0.08 0.09 -0.04 2.03 2.13 1newA31 PRO 59 HD2 -0.18 0.14 0.12 -0.04 3.68 3.72 1newA31 PRO 59 HD3 -0.09 0.11 0.14 -0.04 3.65 3.77 1newA31 THR 60 H 0.03 0.72 -0.20 -0.55 8.28 8.28 1newA31 THR 60 HA 0.07 0.04 0.28 -0.75 4.39 4.01 1newA31 THR 60 HB 0.24 -0.03 -0.07 -0.04 4.32 4.41 1newA31 THR 60 HG23 0.04 0.02 0.00 -0.04 1.22 1.24 1newA31 LYS 61 H 0.01 0.35 -1.01 -0.55 8.42 7.22 1newA31 LYS 61 HA -0.00 0.14 0.62 -0.75 4.32 4.32 1newA31 LYS 61 HB2 0.00 -0.00 0.05 -0.04 1.87 1.88 1newA31 LYS 61 HB3 0.00 -0.00 0.01 -0.04 1.79 1.76 1newA31 LYS 61 HG2 0.01 0.17 -0.00 -0.04 1.46 1.60 1newA31 LYS 61 HG3 0.02 -0.19 0.07 -0.04 1.46 1.32 1newA31 LYS 61 HD2 0.01 0.07 0.11 -0.04 1.69 1.84 1newA31 LYS 61 HD3 0.01 -0.04 0.04 -0.04 1.68 1.64 1newA31 LYS 61 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.92 1newA31 LYS 61 HE3 0.00 0.04 0.08 -0.04 2.99 3.07 1newA31 CYS 62 H 0.03 0.19 -0.26 -0.55 8.50 7.91 1newA31 CYS 62 HA 0.06 0.06 0.41 -0.75 4.58 4.36 1newA31 CYS 62 HB2 0.02 -0.09 -0.11 -0.04 2.97 2.74 1newA31 CYS 62 HB3 0.04 -0.01 0.01 -0.04 2.97 2.96 1newA31 GLY 63 H 0.04 0.16 0.08 -0.55 8.43 8.16 1newA31 GLY 63 HA2 0.07 0.16 0.58 -0.51 4.01 4.30 1newA31 GLY 63 HA3 0.04 0.03 0.40 -0.51 4.01 3.97 1newA31 GLY 64 H 0.06 0.30 0.03 -0.55 8.43 8.28 1newA31 GLY 64 HA2 0.01 0.01 0.38 -0.51 4.01 3.91 1newA31 GLY 64 HA3 0.02 0.21 0.39 -0.51 4.01 4.12 1newA31 CYS 65 H 0.00 0.26 0.04 -0.55 8.50 8.25 1newA31 CYS 65 HA -0.03 0.07 0.52 -0.75 4.58 4.39 1newA31 CYS 65 HB2 -0.24 -0.03 0.11 -0.04 2.97 2.77 1newA31 CYS 65 HB3 -0.23 -0.02 -0.03 -0.04 2.97 2.65 1newA31 HIS 66 H -0.05 0.17 0.00 -0.55 8.41 7.99 1newA31 HIS 66 HA 0.05 0.28 0.33 -0.75 4.63 4.54 1newA31 HIS 66 HB2 0.03 -0.00 0.00 -0.04 3.26 3.26 1newA31 HIS 66 HB3 0.04 0.01 -0.31 -0.04 3.20 2.89 1newA31 HIS 66 HD2 0.06 0.09 0.01 -0.04 6.97 7.08 1newA31 HIS 66 HE1 0.06 -0.04 -0.06 -0.04 7.75 7.67 1newA31 ILE 67 H 0.09 0.45 0.06 -0.55 8.25 8.30 1newA31 ILE 67 HA 0.05 0.06 0.52 -0.75 4.18 4.05 1newA31 ILE 67 HB 0.05 -0.04 0.23 -0.04 1.89 2.10 1newA31 ILE 67 HG12 0.04 0.27 0.17 -0.04 1.49 1.93 1newA31 ILE 67 HG13 0.03 -0.09 0.07 -0.04 1.21 1.19 1newA31 ILE 67 HG23 0.03 -0.01 0.01 -0.04 0.93 0.92 1newA31 ILE 67 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.81 1newA31 LYS 68 H 0.06 0.34 -0.04 -0.55 8.42 8.23 1newA31 LYS 68 HA 0.03 0.13 0.31 -0.75 4.32 4.04 1newA31 LYS 68 HB2 0.04 0.13 -0.03 -0.04 1.87 1.98 1newA31 LYS 68 HB3 0.05 -0.06 -0.21 -0.04 1.79 1.53 1newA31 LYS 68 HG2 0.02 -0.07 0.08 -0.04 1.46 1.45 1newA31 LYS 68 HG3 0.01 0.11 0.10 -0.04 1.46 1.64 1newA31 LYS 68 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 1newA31 LYS 68 HD3 0.01 -0.06 0.00 -0.04 1.68 1.59 1newA31 LYS 68 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 1newA31 LYS 68 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94