============================================================================= 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 -4.339 -9.048 3.080 -99.200 -91.000 PHE 15 1.000 -2.819 -5.098 1.022 -99.200 -91.000 HIS 17 0.900 1.669 -7.156 -6.736 -99.200 -91.000 HIS 20 0.900 -0.525 0.607 -4.916 -99.200 -91.000 HIS 30 0.900 7.525 -6.545 -3.589 -99.200 -91.000 HIS 45 0.900 -1.458 1.118 10.340 -99.200 -91.000 HIS 53 0.900 -1.573 5.756 -0.570 -99.200 -91.000 HIS 66 0.900 -7.150 0.755 6.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA16 ALA 1 HA 0.02 0.05 0.16 -0.75 4.34 3.81 1newA16 ALA 1 HB3 0.04 -0.00 0.14 -0.04 1.41 1.55 1newA16 ASP 2 H 0.09 0.16 0.12 -0.55 8.40 8.22 1newA16 ASP 2 HA 0.16 0.01 0.45 -0.75 4.63 4.49 1newA16 ASP 2 HB2 0.06 0.05 0.13 -0.04 2.71 2.90 1newA16 ASP 2 HB3 0.06 -0.08 0.14 -0.04 2.70 2.79 1newA16 VAL 3 H 0.07 0.30 -0.17 -0.55 8.24 7.88 1newA16 VAL 3 HA 0.11 0.07 0.64 -0.75 4.13 4.19 1newA16 VAL 3 HB 0.03 0.09 0.02 -0.04 2.12 2.22 1newA16 VAL 3 HG13 0.05 -0.02 0.02 -0.04 0.97 0.98 1newA16 VAL 3 HG23 0.02 -0.00 -0.04 -0.04 0.95 0.89 1newA16 VAL 4 H 0.06 0.72 0.34 -0.55 8.24 8.81 1newA16 VAL 4 HA -0.10 0.11 0.63 -0.75 4.13 4.02 1newA16 VAL 4 HB -0.02 0.03 0.02 -0.04 2.12 2.11 1newA16 VAL 4 HG13 -0.28 -0.01 -0.00 -0.04 0.97 0.64 1newA16 VAL 4 HG23 -0.09 0.02 -0.18 -0.04 0.95 0.66 1newA16 THR 5 H -0.28 0.31 0.21 -0.55 8.28 7.97 1newA16 THR 5 HA -0.07 0.13 0.92 -0.75 4.39 4.61 1newA16 THR 5 HB -0.12 -0.01 0.01 -0.04 4.32 4.16 1newA16 THR 5 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.95 1newA16 TYR 6 H 0.03 0.73 0.28 -0.55 8.29 8.79 1newA16 TYR 6 HA -0.13 0.10 0.80 -0.75 4.56 4.57 1newA16 TYR 6 HB2 -0.10 0.05 0.08 -0.04 3.06 3.06 1newA16 TYR 6 HB3 -0.01 0.06 -0.03 -0.04 2.98 2.96 1newA16 TYR 6 HD2 -0.82 -0.02 -0.13 -0.04 7.15 6.14 1newA16 TYR 6 HE2 -0.26 -0.01 -0.01 -0.04 6.85 6.52 1newA16 GLU 7 H 0.03 0.17 0.14 -0.55 8.60 8.40 1newA16 GLU 7 HA 0.07 0.07 0.81 -0.75 4.29 4.48 1newA16 GLU 7 HB2 0.02 0.04 0.08 -0.04 2.09 2.19 1newA16 GLU 7 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 1newA16 GLU 7 HG2 -0.01 0.04 0.02 -0.04 2.34 2.35 1newA16 GLU 7 HG3 0.01 -0.04 0.13 -0.04 2.34 2.40 1newA16 ASN 8 H 0.07 0.27 0.10 -0.55 8.53 8.42 1newA16 ASN 8 HA 0.06 0.13 0.63 -0.75 4.76 4.83 1newA16 ASN 8 HB2 0.16 0.18 -0.42 -0.04 2.88 2.76 1newA16 ASN 8 HB3 0.05 -0.18 -0.12 -0.04 2.79 2.50 1newA16 ASN 8 HD21 0.13 0.01 -0.07 -0.04 7.03 7.06 1newA16 ASN 8 HD22 0.09 -0.07 -0.04 -0.04 7.74 7.67 1newA16 LYS 9 H 0.02 0.16 0.07 -0.55 8.42 8.11 1newA16 LYS 9 HA 0.01 0.12 0.29 -0.75 4.32 3.98 1newA16 LYS 9 HB2 -0.01 -0.01 0.04 -0.04 1.87 1.85 1newA16 LYS 9 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 1newA16 LYS 9 HG2 0.00 0.05 0.00 -0.04 1.46 1.47 1newA16 LYS 9 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1newA16 LYS 9 HD2 0.00 -0.09 0.09 -0.04 1.69 1.65 1newA16 LYS 9 HD3 -0.00 0.04 0.02 -0.04 1.68 1.70 1newA16 LYS 9 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 1newA16 LYS 9 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.95 1newA16 LYS 10 H -0.04 -0.04 -0.15 -0.55 8.42 7.64 1newA16 LYS 10 HA -0.05 0.11 0.60 -0.75 4.32 4.22 1newA16 LYS 10 HB2 -0.22 -0.08 0.04 -0.04 1.87 1.57 1newA16 LYS 10 HB3 -0.20 0.06 -0.09 -0.04 1.79 1.51 1newA16 LYS 10 HG2 -0.07 -0.07 0.00 -0.04 1.46 1.28 1newA16 LYS 10 HG3 -0.13 0.02 -0.01 -0.04 1.46 1.29 1newA16 LYS 10 HD2 -0.08 0.02 -0.02 -0.04 1.69 1.57 1newA16 LYS 10 HD3 -0.05 0.04 0.01 -0.04 1.68 1.64 1newA16 LYS 10 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1newA16 LYS 10 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 1newA16 GLY 11 H -0.02 0.00 -0.30 -0.55 8.43 7.57 1newA16 GLY 11 HA2 0.04 0.14 0.45 -0.51 4.01 4.14 1newA16 GLY 11 HA3 0.06 0.01 -0.11 -0.51 4.01 3.47 1newA16 ASN 12 H 0.07 0.20 0.19 -0.55 8.53 8.45 1newA16 ASN 12 HA 0.13 0.00 0.55 -0.75 4.76 4.69 1newA16 ASN 12 HB2 0.06 0.03 0.13 -0.04 2.88 3.05 1newA16 ASN 12 HB3 0.06 0.04 0.07 -0.04 2.79 2.92 1newA16 ASN 12 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 1newA16 ASN 12 HD22 0.02 0.01 0.04 -0.04 7.74 7.76 1newA16 VAL 13 H 0.14 0.71 0.35 -0.55 8.24 8.89 1newA16 VAL 13 HA 0.08 0.32 0.99 -0.75 4.13 4.77 1newA16 VAL 13 HB -0.06 0.08 -0.29 -0.04 2.12 1.81 1newA16 VAL 13 HG13 0.22 -0.04 -0.01 -0.04 0.97 1.10 1newA16 VAL 13 HG23 -0.00 -0.01 -0.18 -0.04 0.95 0.72 1newA16 THR 14 H 0.09 0.26 0.22 -0.55 8.28 8.29 1newA16 THR 14 HA 0.11 0.06 0.88 -0.75 4.39 4.69 1newA16 THR 14 HB 0.06 0.01 0.11 -0.04 4.32 4.45 1newA16 THR 14 HG23 0.05 -0.00 -0.04 -0.04 1.22 1.18 1newA16 PHE 15 H 0.21 0.78 0.27 -0.55 8.34 9.04 1newA16 PHE 15 HA 0.11 0.11 0.75 -0.75 4.62 4.84 1newA16 PHE 15 HB2 0.10 -0.08 0.02 -0.04 3.15 3.16 1newA16 PHE 15 HB3 0.08 0.06 -0.04 -0.04 3.06 3.13 1newA16 PHE 15 HD2 0.05 0.01 -0.40 -0.04 7.28 6.90 1newA16 PHE 15 HE2 -0.10 0.00 -0.08 -0.04 7.38 7.16 1newA16 PHE 15 HZ -0.65 -0.03 -0.08 -0.04 7.32 6.53 1newA16 ASP 16 H 0.15 0.20 0.08 -0.55 8.40 8.28 1newA16 ASP 16 HA 0.13 0.07 0.76 -0.75 4.63 4.83 1newA16 ASP 16 HB2 -0.52 0.09 0.05 -0.04 2.71 2.28 1newA16 ASP 16 HB3 -0.01 -0.23 0.06 -0.04 2.70 2.48 1newA16 HIS 17 H 0.22 0.28 0.29 -0.55 8.41 8.66 1newA16 HIS 17 HA 0.18 0.16 0.83 -0.75 4.63 5.04 1newA16 HIS 17 HB2 0.14 0.02 -0.35 -0.04 3.26 3.04 1newA16 HIS 17 HB3 0.09 -0.07 0.17 -0.04 3.20 3.35 1newA16 HIS 17 HD2 0.16 -0.00 0.05 -0.04 6.97 7.13 1newA16 HIS 17 HE1 0.09 0.00 -0.08 -0.04 7.75 7.72 1newA16 LYS 18 H 0.16 0.75 0.45 -0.55 8.42 9.23 1newA16 LYS 18 HA 0.02 0.11 0.62 -0.75 4.32 4.31 1newA16 LYS 18 HB2 0.07 0.08 0.32 -0.04 1.87 2.30 1newA16 LYS 18 HB3 0.04 0.05 0.08 -0.04 1.79 1.92 1newA16 LYS 18 HG2 0.03 0.00 0.10 -0.04 1.46 1.55 1newA16 LYS 18 HG3 0.03 0.02 0.08 -0.04 1.46 1.55 1newA16 LYS 18 HD2 0.01 0.04 0.01 -0.04 1.69 1.72 1newA16 LYS 18 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1newA16 LYS 18 HE2 -0.02 -0.04 0.04 -0.04 2.99 2.93 1newA16 LYS 18 HE3 -0.01 0.03 0.00 -0.04 2.99 2.98 1newA16 ALA 19 H 0.07 0.17 0.11 -0.55 8.40 8.20 1newA16 ALA 19 HA 0.03 0.11 0.21 -0.75 4.34 3.94 1newA16 ALA 19 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1newA16 HIS 20 H 0.16 -0.06 -0.66 -0.55 8.41 7.31 1newA16 HIS 20 HA 0.03 0.14 0.57 -0.75 4.63 4.62 1newA16 HIS 20 HB2 0.09 0.06 -0.22 -0.04 3.26 3.15 1newA16 HIS 20 HB3 0.05 -0.02 -0.11 -0.04 3.20 3.08 1newA16 HIS 20 HD2 0.04 0.03 0.02 -0.04 6.97 7.01 1newA16 HIS 20 HE1 0.03 -0.01 0.07 -0.04 7.75 7.79 1newA16 ALA 21 H 0.11 0.56 -0.09 -0.55 8.40 8.43 1newA16 ALA 21 HA 0.03 -0.40 0.41 -0.75 4.34 3.63 1newA16 ALA 21 HB3 -0.02 0.03 0.18 -0.04 1.41 1.57 1newA16 GLU 22 H 0.04 0.44 -0.35 -0.55 8.60 8.18 1newA16 GLU 22 HA 0.01 0.01 0.31 -0.75 4.29 3.87 1newA16 GLU 22 HB2 0.02 0.12 -0.02 -0.04 2.09 2.17 1newA16 GLU 22 HB3 0.01 -0.02 0.02 -0.04 1.99 1.96 1newA16 GLU 22 HG2 0.03 0.11 -0.14 -0.04 2.34 2.30 1newA16 GLU 22 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.21 1newA16 LYS 23 H 0.05 0.44 -0.27 -0.55 8.42 8.08 1newA16 LYS 23 HA 0.01 0.10 0.79 -0.75 4.32 4.47 1newA16 LYS 23 HB2 0.06 0.06 0.18 -0.04 1.87 2.13 1newA16 LYS 23 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.73 1newA16 LYS 23 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.37 1newA16 LYS 23 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 1newA16 LYS 23 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.61 1newA16 LYS 23 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1newA16 LYS 23 HE2 0.01 0.15 -0.05 -0.04 2.99 3.06 1newA16 LYS 23 HE3 0.00 -0.05 -0.05 -0.04 2.99 2.85 1newA16 LEU 24 H 0.04 0.47 0.03 -0.55 8.37 8.38 1newA16 LEU 24 HA -0.00 0.11 0.39 -0.75 4.35 4.11 1newA16 LEU 24 HB2 0.02 -0.09 -0.12 -0.04 1.64 1.40 1newA16 LEU 24 HB3 -0.02 -0.13 -0.04 -0.04 1.64 1.41 1newA16 LEU 24 HG -0.02 0.08 -0.08 -0.04 1.64 1.57 1newA16 LEU 24 HD13 0.08 -0.04 -0.04 -0.04 0.93 0.89 1newA16 LEU 24 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1newA16 GLY 25 H 0.01 -0.13 0.15 -0.55 8.43 7.91 1newA16 GLY 25 HA2 -0.00 0.06 0.29 -0.51 4.01 3.85 1newA16 GLY 25 HA3 0.00 0.26 0.82 -0.51 4.01 4.58 1newA16 CYS 26 H 0.01 0.06 0.15 -0.55 8.50 8.17 1newA16 CYS 26 HA 0.10 0.05 0.43 -0.75 4.58 4.41 1newA16 CYS 26 HB2 0.01 0.08 0.12 -0.04 2.97 3.13 1newA16 CYS 26 HB3 0.02 -0.00 0.03 -0.04 2.97 2.97 1newA16 ASP 27 H 0.03 0.74 0.44 -0.55 8.40 9.06 1newA16 ASP 27 HA 0.07 0.00 -0.00 -0.75 4.63 3.94 1newA16 ASP 27 HB2 0.02 -0.03 0.13 -0.04 2.71 2.79 1newA16 ASP 27 HB3 0.01 0.11 0.02 -0.04 2.70 2.81 1newA16 ALA 28 H 0.01 -0.07 -0.96 -0.55 8.40 6.83 1newA16 ALA 28 HA -0.01 0.16 0.61 -0.75 4.34 4.34 1newA16 ALA 28 HB3 -0.02 -0.00 -0.12 -0.04 1.41 1.22 1newA16 CYS 29 H -0.00 0.32 -0.05 -0.55 8.50 8.21 1newA16 CYS 29 HA -0.11 0.17 0.78 -0.75 4.58 4.67 1newA16 CYS 29 HB2 -0.14 -0.03 0.14 -0.04 2.97 2.90 1newA16 CYS 29 HB3 -0.27 -0.06 -0.04 -0.04 2.97 2.56 1newA16 HIS 30 H 0.06 0.43 0.20 -0.55 8.41 8.56 1newA16 HIS 30 HA 0.01 0.12 0.57 -0.75 4.63 4.57 1newA16 HIS 30 HB2 0.01 -0.03 -0.21 -0.04 3.26 2.99 1newA16 HIS 30 HB3 0.02 -0.02 -0.10 -0.04 3.20 3.05 1newA16 HIS 30 HD2 0.03 -0.02 0.05 -0.04 6.97 7.00 1newA16 HIS 30 HE1 0.10 -0.05 -0.17 -0.04 7.75 7.59 1newA16 GLU 31 H 0.13 0.26 -0.08 -0.55 8.60 8.37 1newA16 GLU 31 HA 0.04 0.12 0.57 -0.75 4.29 4.27 1newA16 GLU 31 HB2 0.03 0.10 -0.14 -0.04 2.09 2.03 1newA16 GLU 31 HB3 0.04 -0.01 0.06 -0.04 1.99 2.04 1newA16 GLU 31 HG2 0.02 0.01 -0.16 -0.04 2.34 2.17 1newA16 GLU 31 HG3 0.02 0.03 0.03 -0.04 2.34 2.38 1newA16 GLY 32 H 0.03 0.13 0.01 -0.55 8.43 8.05 1newA16 GLY 32 HA2 0.01 -0.02 0.34 -0.51 4.01 3.82 1newA16 GLY 32 HA3 0.01 0.06 0.18 -0.51 4.01 3.75 1newA16 THR 33 H -0.01 -0.04 -0.02 -0.55 8.28 7.67 1newA16 THR 33 HA -0.03 -0.02 0.38 -0.75 4.39 3.96 1newA16 THR 33 HB -0.01 0.21 0.46 -0.04 4.32 4.94 1newA16 THR 33 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 1newA16 PRO 34 HA -0.13 0.10 0.35 -0.51 4.44 4.25 1newA16 PRO 34 HB2 -0.76 0.01 0.01 -0.04 2.28 1.51 1newA16 PRO 34 HB3 -0.88 -0.05 0.01 -0.04 2.02 1.07 1newA16 PRO 34 HG2 -0.16 0.10 -0.07 -0.04 2.03 1.86 1newA16 PRO 34 HG3 -0.22 0.01 0.00 -0.04 2.03 1.78 1newA16 PRO 34 HD2 -0.08 0.14 0.15 -0.04 3.68 3.85 1newA16 PRO 34 HD3 -0.10 0.00 0.12 -0.04 3.65 3.63 1newA16 ALA 35 H -0.06 0.05 0.17 -0.55 8.40 8.02 1newA16 ALA 35 HA -0.00 0.11 0.59 -0.75 4.34 4.28 1newA16 ALA 35 HB3 0.03 0.04 -0.07 -0.04 1.41 1.37 1newA16 LYS 36 H 0.14 0.32 0.30 -0.55 8.42 8.62 1newA16 LYS 36 HA 0.16 0.10 0.39 -0.75 4.32 4.21 1newA16 LYS 36 HB2 0.08 -0.02 0.17 -0.04 1.87 2.05 1newA16 LYS 36 HB3 0.07 0.24 0.07 -0.04 1.79 2.12 1newA16 LYS 36 HG2 0.05 0.05 -0.25 -0.04 1.46 1.27 1newA16 LYS 36 HG3 0.07 -0.04 -0.30 -0.04 1.46 1.14 1newA16 LYS 36 HD2 0.05 0.04 -0.08 -0.04 1.69 1.66 1newA16 LYS 36 HD3 0.04 0.03 -0.09 -0.04 1.68 1.61 1newA16 LYS 36 HE2 0.04 -0.14 -0.43 -0.04 2.99 2.43 1newA16 LYS 36 HE3 0.03 0.01 -0.20 -0.04 2.99 2.78 1newA16 ILE 37 H 0.09 0.34 0.20 -0.55 8.25 8.33 1newA16 ILE 37 HA 0.04 0.15 0.48 -0.75 4.18 4.09 1newA16 ILE 37 HB -0.03 -0.03 -0.01 -0.04 1.89 1.78 1newA16 ILE 37 HG12 -0.09 0.15 0.05 -0.04 1.49 1.56 1newA16 ILE 37 HG13 -0.11 -0.10 -0.48 -0.04 1.21 0.48 1newA16 ILE 37 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.69 1newA16 ILE 37 HD13 -0.52 0.03 -0.20 -0.04 0.88 0.16 1newA16 ALA 38 H 0.00 0.21 0.05 -0.55 8.40 8.11 1newA16 ALA 38 HA 0.01 0.19 0.61 -0.75 4.34 4.40 1newA16 ALA 38 HB3 -0.00 0.02 0.15 -0.04 1.41 1.53 1newA16 ILE 39 H -0.00 0.57 0.03 -0.55 8.25 8.30 1newA16 ILE 39 HA -0.07 -0.14 0.72 -0.75 4.18 3.94 1newA16 ILE 39 HB 0.01 0.10 0.09 -0.04 1.89 2.05 1newA16 ILE 39 HG12 -0.04 -0.01 -0.17 -0.04 1.49 1.23 1newA16 ILE 39 HG13 -0.15 0.09 -0.04 -0.04 1.21 1.07 1newA16 ILE 39 HG23 -0.16 0.00 -0.02 -0.04 0.93 0.71 1newA16 ILE 39 HD13 -0.15 -0.01 -0.12 -0.04 0.88 0.57 1newA16 ASP 40 H -0.09 0.21 0.07 -0.55 8.40 8.04 1newA16 ASP 40 HA -0.09 0.14 0.33 -0.75 4.63 4.26 1newA16 ASP 40 HB2 -0.04 0.28 0.26 -0.04 2.71 3.18 1newA16 ASP 40 HB3 -0.04 -0.08 -0.17 -0.04 2.70 2.37 1newA16 LYS 41 H -0.08 0.24 0.03 -0.55 8.42 8.06 1newA16 LYS 41 HA -0.38 0.18 0.69 -0.75 4.32 4.05 1newA16 LYS 41 HB2 -0.16 -0.01 -0.03 -0.04 1.87 1.63 1newA16 LYS 41 HB3 -0.08 0.03 0.08 -0.04 1.79 1.77 1newA16 LYS 41 HG2 -0.08 0.04 0.16 -0.04 1.46 1.55 1newA16 LYS 41 HG3 -0.31 0.02 0.06 -0.04 1.46 1.19 1newA16 LYS 41 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1newA16 LYS 41 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 1newA16 LYS 41 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 1newA16 LYS 41 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1newA16 LYS 42 H -0.04 -0.03 -0.38 -0.55 8.42 7.41 1newA16 LYS 42 HA 0.01 0.31 0.76 -0.75 4.32 4.65 1newA16 LYS 42 HB2 -0.02 0.00 -0.09 -0.04 1.87 1.72 1newA16 LYS 42 HB3 -0.02 -0.02 0.13 -0.04 1.79 1.84 1newA16 LYS 42 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 1newA16 LYS 42 HG3 -0.00 0.03 -0.02 -0.04 1.46 1.43 1newA16 LYS 42 HD2 -0.01 -0.00 -0.03 -0.04 1.69 1.61 1newA16 LYS 42 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.66 1newA16 LYS 42 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1newA16 LYS 42 HE3 -0.00 -0.01 -0.09 -0.04 2.99 2.84 1newA16 SER 43 H -0.02 0.34 0.14 -0.55 8.46 8.38 1newA16 SER 43 HA -0.01 0.08 0.34 -0.75 4.49 4.14 1newA16 SER 43 HB2 -0.02 0.09 0.16 -0.04 3.95 4.14 1newA16 SER 43 HB3 -0.04 0.04 0.07 -0.04 3.93 3.95 1newA16 ALA 44 H -0.04 0.14 -0.11 -0.55 8.40 7.85 1newA16 ALA 44 HA -0.09 0.04 0.36 -0.75 4.34 3.90 1newA16 ALA 44 HB3 -0.03 0.01 0.02 -0.04 1.41 1.36 1newA16 HIS 45 H 0.10 0.30 -0.85 -0.55 8.41 7.43 1newA16 HIS 45 HA -0.03 0.09 0.37 -0.75 4.63 4.30 1newA16 HIS 45 HB2 -0.02 -0.11 -0.31 -0.04 3.26 2.78 1newA16 HIS 45 HB3 -0.01 0.09 0.03 -0.04 3.20 3.27 1newA16 HIS 45 HD2 -0.02 -0.10 -0.29 -0.04 6.97 6.52 1newA16 HIS 45 HE1 0.02 0.00 -0.01 -0.04 7.75 7.72 1newA16 LYS 46 H 0.01 0.30 -0.35 -0.55 8.42 7.82 1newA16 LYS 46 HA -0.02 0.18 0.66 -0.75 4.32 4.38 1newA16 LYS 46 HB2 0.00 -0.10 0.12 -0.04 1.87 1.85 1newA16 LYS 46 HB3 -0.01 0.03 0.05 -0.04 1.79 1.81 1newA16 LYS 46 HG2 0.00 0.06 0.05 -0.04 1.46 1.53 1newA16 LYS 46 HG3 0.03 0.05 -0.29 -0.04 1.46 1.20 1newA16 LYS 46 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1newA16 LYS 46 HD3 0.01 -0.06 -0.07 -0.04 1.68 1.52 1newA16 LYS 46 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 1newA16 LYS 46 HE3 0.00 0.00 -0.02 -0.04 2.99 2.93 1newA16 ASP 47 H -0.01 0.17 0.22 -0.55 8.40 8.22 1newA16 ASP 47 HA -0.02 0.15 0.23 -0.75 4.63 4.23 1newA16 ASP 47 HB2 -0.02 -0.02 0.03 -0.04 2.71 2.66 1newA16 ASP 47 HB3 -0.02 0.07 0.07 -0.04 2.70 2.78 1newA16 ALA 48 H -0.04 0.41 -0.07 -0.55 8.40 8.16 1newA16 ALA 48 HA -0.07 0.23 0.57 -0.75 4.34 4.32 1newA16 ALA 48 HB3 -0.09 -0.05 -0.26 -0.04 1.41 0.96 1newA16 CYS 49 H -0.08 0.26 0.14 -0.55 8.50 8.27 1newA16 CYS 49 HA -0.09 0.14 0.35 -0.75 4.58 4.23 1newA16 CYS 49 HB2 -0.14 0.08 0.16 -0.04 2.97 3.04 1newA16 CYS 49 HB3 -0.26 0.02 0.00 -0.04 2.97 2.69 1newA16 LYS 50 H -0.09 0.28 0.06 -0.55 8.42 8.11 1newA16 LYS 50 HA -0.04 0.03 0.22 -0.75 4.32 3.78 1newA16 LYS 50 HB2 -0.07 0.10 -0.05 -0.04 1.87 1.81 1newA16 LYS 50 HB3 -0.05 0.03 -0.10 -0.04 1.79 1.63 1newA16 LYS 50 HG2 -0.13 -0.01 -0.00 -0.04 1.46 1.28 1newA16 LYS 50 HG3 -0.19 -0.04 0.07 -0.04 1.46 1.25 1newA16 LYS 50 HD2 -0.18 0.16 -0.12 -0.04 1.69 1.51 1newA16 LYS 50 HD3 -0.12 0.01 -0.03 -0.04 1.68 1.50 1newA16 LYS 50 HE2 -0.26 0.03 0.03 -0.04 2.99 2.75 1newA16 LYS 50 HE3 -0.21 -0.01 0.00 -0.04 2.99 2.72 1newA16 THR 51 H -0.02 0.13 -0.53 -0.55 8.28 7.31 1newA16 THR 51 HA -0.00 0.03 0.36 -0.75 4.39 4.01 1newA16 THR 51 HB -0.01 0.02 0.00 -0.04 4.32 4.29 1newA16 THR 51 HG23 -0.02 0.04 0.04 -0.04 1.22 1.25 1newA16 CYS 52 H 0.02 0.30 -0.15 -0.55 8.50 8.12 1newA16 CYS 52 HA -0.02 0.02 0.34 -0.75 4.58 4.17 1newA16 CYS 52 HB2 -0.02 0.02 0.12 -0.04 2.97 3.05 1newA16 CYS 52 HB3 0.01 0.12 0.17 -0.04 2.97 3.23 1newA16 HIS 53 H 0.05 0.42 -0.76 -0.55 8.41 7.58 1newA16 HIS 53 HA 0.00 -0.00 0.59 -0.75 4.63 4.46 1newA16 HIS 53 HB2 -0.03 0.19 -0.17 -0.04 3.26 3.21 1newA16 HIS 53 HB3 -0.01 -0.03 -0.08 -0.04 3.20 3.04 1newA16 HIS 53 HD2 -0.01 0.10 -0.26 -0.04 6.97 6.76 1newA16 HIS 53 HE1 0.02 -0.07 0.03 -0.04 7.75 7.69 1newA16 LYS 54 H 0.03 0.41 0.24 -0.55 8.42 8.54 1newA16 LYS 54 HA 0.02 0.05 0.37 -0.75 4.32 4.01 1newA16 LYS 54 HB2 -0.00 -0.03 0.19 -0.04 1.87 1.99 1newA16 LYS 54 HB3 -0.00 -0.03 0.09 -0.04 1.79 1.81 1newA16 LYS 54 HG2 0.01 -0.03 0.07 -0.04 1.46 1.47 1newA16 LYS 54 HG3 0.01 0.28 0.27 -0.04 1.46 1.98 1newA16 LYS 54 HD2 -0.00 -0.02 0.07 -0.04 1.69 1.69 1newA16 LYS 54 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 1newA16 LYS 54 HE2 -0.01 -0.01 -0.05 -0.04 2.99 2.88 1newA16 LYS 54 HE3 -0.01 -0.01 -0.10 -0.04 2.99 2.82 1newA16 SER 55 H -0.03 -0.01 -0.27 -0.55 8.46 7.61 1newA16 SER 55 HA -0.02 0.11 0.67 -0.75 4.49 4.49 1newA16 SER 55 HB2 -0.05 -0.12 0.08 -0.04 3.95 3.83 1newA16 SER 55 HB3 -0.03 0.07 0.03 -0.04 3.93 3.96 1newA16 ASN 56 H -0.10 -0.03 -0.11 -0.55 8.53 7.74 1newA16 ASN 56 HA -0.15 0.00 0.24 -0.75 4.76 4.10 1newA16 ASN 56 HB2 -0.23 0.05 -0.01 -0.04 2.88 2.64 1newA16 ASN 56 HB3 -0.03 0.24 -0.25 -0.04 2.79 2.71 1newA16 ASN 56 HD21 -0.47 0.08 0.07 -0.04 7.03 6.66 1newA16 ASN 56 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 1newA16 ASN 57 H -0.03 -0.01 0.11 -0.55 8.53 8.05 1newA16 ASN 57 HA -0.01 0.20 0.45 -0.75 4.76 4.65 1newA16 ASN 57 HB2 -0.02 -0.06 -0.01 -0.04 2.88 2.75 1newA16 ASN 57 HB3 -0.01 -0.01 0.15 -0.04 2.79 2.87 1newA16 ASN 57 HD21 -0.02 -0.06 -0.15 -0.04 7.03 6.75 1newA16 ASN 57 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.59 1newA16 GLY 58 H 0.01 0.03 -0.04 -0.55 8.43 7.88 1newA16 GLY 58 HA2 0.01 0.09 0.34 -0.51 4.01 3.94 1newA16 GLY 58 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 1newA16 PRO 59 HA 0.04 0.08 0.44 -0.51 4.44 4.49 1newA16 PRO 59 HB2 0.07 -0.12 0.07 -0.04 2.28 2.25 1newA16 PRO 59 HB3 0.04 0.13 0.09 -0.04 2.02 2.25 1newA16 PRO 59 HG2 0.10 0.01 0.08 -0.04 2.03 2.18 1newA16 PRO 59 HG3 0.05 0.08 0.02 -0.04 2.03 2.14 1newA16 PRO 59 HD2 0.03 0.02 0.10 -0.04 3.68 3.80 1newA16 PRO 59 HD3 0.03 0.17 0.09 -0.04 3.65 3.90 1newA16 THR 60 H 0.04 0.59 0.25 -0.55 8.28 8.60 1newA16 THR 60 HA 0.06 0.04 0.45 -0.75 4.39 4.19 1newA16 THR 60 HB 0.06 0.03 -0.36 -0.04 4.32 4.01 1newA16 THR 60 HG23 0.01 0.09 -0.02 -0.04 1.22 1.26 1newA16 LYS 61 H 0.03 -0.03 -0.17 -0.55 8.42 7.69 1newA16 LYS 61 HA 0.01 0.25 0.68 -0.75 4.32 4.51 1newA16 LYS 61 HB2 0.01 0.01 0.06 -0.04 1.87 1.91 1newA16 LYS 61 HB3 0.01 0.11 0.02 -0.04 1.79 1.89 1newA16 LYS 61 HG2 0.02 -0.04 -0.02 -0.04 1.46 1.38 1newA16 LYS 61 HG3 0.02 -0.12 0.01 -0.04 1.46 1.33 1newA16 LYS 61 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.66 1newA16 LYS 61 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 1newA16 LYS 61 HE2 0.02 0.06 -0.01 -0.04 2.99 3.03 1newA16 LYS 61 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 1newA16 CYS 62 H 0.03 0.06 -0.16 -0.55 8.50 7.88 1newA16 CYS 62 HA 0.02 0.14 0.35 -0.75 4.58 4.33 1newA16 CYS 62 HB2 0.01 0.22 0.04 -0.04 2.97 3.20 1newA16 CYS 62 HB3 0.01 -0.10 0.01 -0.04 2.97 2.86 1newA16 GLY 63 H 0.03 0.18 0.05 -0.55 8.43 8.15 1newA16 GLY 63 HA2 0.09 0.12 0.54 -0.51 4.01 4.26 1newA16 GLY 63 HA3 0.04 0.07 0.41 -0.51 4.01 4.02 1newA16 GLY 64 H 0.07 0.44 0.08 -0.55 8.43 8.46 1newA16 GLY 64 HA2 0.04 0.17 0.71 -0.51 4.01 4.42 1newA16 GLY 64 HA3 0.04 0.00 0.20 -0.51 4.01 3.73 1newA16 CYS 65 H -0.05 0.16 0.12 -0.55 8.50 8.19 1newA16 CYS 65 HA -0.03 0.09 0.53 -0.75 4.58 4.41 1newA16 CYS 65 HB2 -0.18 0.03 0.10 -0.04 2.97 2.89 1newA16 CYS 65 HB3 -0.24 0.05 0.13 -0.04 2.97 2.87 1newA16 HIS 66 H 0.05 -0.03 -0.14 -0.55 8.41 7.74 1newA16 HIS 66 HA 0.04 0.30 0.46 -0.75 4.63 4.67 1newA16 HIS 66 HB2 0.02 -0.09 0.06 -0.04 3.26 3.20 1newA16 HIS 66 HB3 0.03 0.02 -0.20 -0.04 3.20 3.00 1newA16 HIS 66 HD2 0.03 0.04 -0.03 -0.04 6.97 6.97 1newA16 HIS 66 HE1 0.05 -0.06 -0.07 -0.04 7.75 7.63 1newA16 ILE 67 H 0.11 0.77 0.05 -0.55 8.25 8.63 1newA16 ILE 67 HA 0.06 0.12 0.52 -0.75 4.18 4.13 1newA16 ILE 67 HB 0.06 -0.08 0.18 -0.04 1.89 2.00 1newA16 ILE 67 HG12 0.05 0.18 0.07 -0.04 1.49 1.75 1newA16 ILE 67 HG13 0.04 -0.10 0.01 -0.04 1.21 1.11 1newA16 ILE 67 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1newA16 ILE 67 HD13 0.04 0.02 -0.10 -0.04 0.88 0.80 1newA16 LYS 68 H 0.04 0.51 0.05 -0.55 8.42 8.47 1newA16 LYS 68 HA 0.02 0.14 0.31 -0.75 4.32 4.04 1newA16 LYS 68 HB2 0.02 0.05 -0.29 -0.04 1.87 1.60 1newA16 LYS 68 HB3 0.02 -0.07 -0.02 -0.04 1.79 1.68 1newA16 LYS 68 HG2 0.01 -0.09 0.09 -0.04 1.46 1.42 1newA16 LYS 68 HG3 0.01 0.17 0.18 -0.04 1.46 1.77 1newA16 LYS 68 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 1newA16 LYS 68 HD3 -0.01 -0.10 0.01 -0.04 1.68 1.55 1newA16 LYS 68 HE2 -0.01 0.16 0.14 -0.04 2.99 3.24 1newA16 LYS 68 HE3 -0.01 -0.09 0.05 -0.04 2.99 2.89