============================================================================= 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 -4.300 -9.021 2.946 -99.200 -91.000 PHE 15 1.000 -2.727 -4.926 0.440 -99.200 -91.000 HIS 17 0.900 1.629 -7.444 -7.022 -99.200 -91.000 HIS 20 0.900 -1.246 1.116 -5.548 -99.200 -91.000 HIS 30 0.900 7.547 -6.445 -3.989 -99.200 -91.000 HIS 45 0.900 -1.942 1.650 10.803 -99.200 -91.000 HIS 53 0.900 -1.473 5.731 -0.697 -99.200 -91.000 HIS 66 0.900 -7.453 0.675 7.114 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1newA2 ALA 1 HA 0.07 -0.08 0.23 -0.75 4.34 3.81 1newA2 ALA 1 HB3 0.05 0.02 0.10 -0.04 1.41 1.53 1newA2 ASP 2 H 0.15 0.12 0.08 -0.55 8.40 8.20 1newA2 ASP 2 HA 0.12 -0.12 0.46 -0.75 4.63 4.33 1newA2 ASP 2 HB2 0.06 0.29 -0.07 -0.04 2.71 2.95 1newA2 ASP 2 HB3 0.06 -0.14 0.11 -0.04 2.70 2.69 1newA2 VAL 3 H 0.08 0.71 -0.46 -0.55 8.24 8.02 1newA2 VAL 3 HA 0.09 -0.06 0.77 -0.75 4.13 4.18 1newA2 VAL 3 HB 0.06 -0.07 -0.01 -0.04 2.12 2.07 1newA2 VAL 3 HG13 0.03 0.05 0.01 -0.04 0.97 1.02 1newA2 VAL 3 HG23 0.03 0.02 0.04 -0.04 0.95 1.01 1newA2 VAL 4 H 0.03 0.82 0.39 -0.55 8.24 8.93 1newA2 VAL 4 HA -0.03 0.15 0.66 -0.75 4.13 4.16 1newA2 VAL 4 HB 0.12 -0.01 -0.01 -0.04 2.12 2.17 1newA2 VAL 4 HG13 0.09 0.01 0.02 -0.04 0.97 1.05 1newA2 VAL 4 HG23 -0.01 -0.01 -0.26 -0.04 0.95 0.63 1newA2 THR 5 H -0.13 0.29 0.21 -0.55 8.28 8.11 1newA2 THR 5 HA -0.28 0.17 0.93 -0.75 4.39 4.46 1newA2 THR 5 HB -0.10 -0.02 -0.01 -0.04 4.32 4.16 1newA2 THR 5 HG23 -0.07 0.00 -0.12 -0.04 1.22 1.00 1newA2 TYR 6 H -0.12 0.84 0.37 -0.55 8.29 8.83 1newA2 TYR 6 HA -0.13 0.08 0.84 -0.75 4.56 4.60 1newA2 TYR 6 HB2 -0.25 -0.00 0.05 -0.04 3.06 2.82 1newA2 TYR 6 HB3 -0.06 0.11 -0.07 -0.04 2.98 2.93 1newA2 TYR 6 HD2 -0.34 -0.05 -0.26 -0.04 7.15 6.46 1newA2 TYR 6 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 1newA2 GLU 7 H -0.04 0.14 0.18 -0.55 8.60 8.34 1newA2 GLU 7 HA 0.03 0.12 0.84 -0.75 4.29 4.52 1newA2 GLU 7 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.11 1newA2 GLU 7 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1newA2 GLU 7 HG2 -0.06 -0.03 0.07 -0.04 2.34 2.29 1newA2 GLU 7 HG3 -0.03 0.03 0.03 -0.04 2.34 2.33 1newA2 ASN 8 H 0.07 0.71 0.40 -0.55 8.53 9.16 1newA2 ASN 8 HA 0.07 0.10 0.53 -0.75 4.76 4.70 1newA2 ASN 8 HB2 0.13 -0.08 0.03 -0.04 2.88 2.92 1newA2 ASN 8 HB3 0.14 0.11 -0.21 -0.04 2.79 2.80 1newA2 ASN 8 HD21 0.13 0.06 -0.34 -0.04 7.03 6.84 1newA2 ASN 8 HD22 0.25 -0.03 -0.66 -0.04 7.74 7.26 1newA2 LYS 9 H 0.04 0.18 0.10 -0.55 8.42 8.18 1newA2 LYS 9 HA 0.01 0.15 0.38 -0.75 4.32 4.11 1newA2 LYS 9 HB2 0.01 -0.01 0.10 -0.04 1.87 1.92 1newA2 LYS 9 HB3 -0.00 0.01 0.11 -0.04 1.79 1.88 1newA2 LYS 9 HG2 -0.00 0.03 0.16 -0.04 1.46 1.61 1newA2 LYS 9 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1newA2 LYS 9 HD2 -0.00 0.01 0.04 -0.04 1.69 1.69 1newA2 LYS 9 HD3 -0.00 -0.02 0.04 -0.04 1.68 1.66 1newA2 LYS 9 HE2 -0.01 0.01 0.07 -0.04 2.99 3.02 1newA2 LYS 9 HE3 -0.01 0.00 0.03 -0.04 2.99 2.97 1newA2 LYS 10 H 0.02 0.04 -0.78 -0.55 8.42 7.15 1newA2 LYS 10 HA -0.06 0.17 0.44 -0.75 4.32 4.11 1newA2 LYS 10 HB2 -0.18 -0.04 -0.14 -0.04 1.87 1.48 1newA2 LYS 10 HB3 -0.63 -0.02 -0.09 -0.04 1.79 1.00 1newA2 LYS 10 HG2 -0.12 0.05 0.09 -0.04 1.46 1.44 1newA2 LYS 10 HG3 -0.20 -0.03 -0.00 -0.04 1.46 1.18 1newA2 LYS 10 HD2 -0.18 -0.07 0.00 -0.04 1.69 1.40 1newA2 LYS 10 HD3 -0.53 -0.02 -0.04 -0.04 1.68 1.05 1newA2 LYS 10 HE2 -0.06 -0.00 0.04 -0.04 2.99 2.92 1newA2 LYS 10 HE3 -0.05 -0.06 0.02 -0.04 2.99 2.87 1newA2 GLY 11 H 0.05 0.52 0.07 -0.55 8.43 8.52 1newA2 GLY 11 HA2 0.04 0.06 0.20 -0.51 4.01 3.81 1newA2 GLY 11 HA3 0.08 0.15 0.37 -0.51 4.01 4.10 1newA2 ASN 12 H 0.07 0.27 0.23 -0.55 8.53 8.55 1newA2 ASN 12 HA 0.05 0.15 0.99 -0.75 4.76 5.19 1newA2 ASN 12 HB2 0.02 0.01 0.10 -0.04 2.88 2.97 1newA2 ASN 12 HB3 0.03 -0.02 0.13 -0.04 2.79 2.89 1newA2 ASN 12 HD21 0.00 -0.03 -0.01 -0.04 7.03 6.96 1newA2 ASN 12 HD22 -0.02 -0.03 -0.13 -0.04 7.74 7.51 1newA2 VAL 13 H 0.01 0.73 0.31 -0.55 8.24 8.74 1newA2 VAL 13 HA -0.00 0.37 0.92 -0.75 4.13 4.66 1newA2 VAL 13 HB -0.14 -0.03 -0.16 -0.04 2.12 1.75 1newA2 VAL 13 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.85 1newA2 VAL 13 HG23 -0.01 0.04 -0.10 -0.04 0.95 0.84 1newA2 THR 14 H 0.01 0.31 0.20 -0.55 8.28 8.26 1newA2 THR 14 HA -0.16 0.13 0.98 -0.75 4.39 4.59 1newA2 THR 14 HB 0.04 0.02 0.10 -0.04 4.32 4.44 1newA2 THR 14 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 1newA2 PHE 15 H -0.14 0.78 0.28 -0.55 8.34 8.71 1newA2 PHE 15 HA -0.17 0.15 0.76 -0.75 4.62 4.61 1newA2 PHE 15 HB2 -0.08 -0.12 -0.00 -0.04 3.15 2.91 1newA2 PHE 15 HB3 -0.17 0.10 0.02 -0.04 3.06 2.97 1newA2 PHE 15 HD2 -0.10 0.08 -0.24 -0.04 7.28 6.98 1newA2 PHE 15 HE2 -0.35 0.00 -0.15 -0.04 7.38 6.85 1newA2 PHE 15 HZ -0.72 -0.02 -0.13 -0.04 7.32 6.41 1newA2 ASP 16 H -0.27 0.22 0.15 -0.55 8.40 7.96 1newA2 ASP 16 HA 0.11 0.15 1.07 -0.75 4.63 5.20 1newA2 ASP 16 HB2 0.38 -0.09 -0.03 -0.04 2.71 2.93 1newA2 ASP 16 HB3 0.17 -0.10 0.22 -0.04 2.70 2.96 1newA2 HIS 17 H 0.18 0.62 0.23 -0.55 8.41 8.89 1newA2 HIS 17 HA 0.06 0.22 0.80 -0.75 4.63 4.95 1newA2 HIS 17 HB2 0.08 0.03 -0.32 -0.04 3.26 3.01 1newA2 HIS 17 HB3 0.06 -0.09 0.02 -0.04 3.20 3.14 1newA2 HIS 17 HD2 0.07 0.05 0.08 -0.04 6.97 7.12 1newA2 HIS 17 HE1 0.07 0.03 -0.04 -0.04 7.75 7.76 1newA2 LYS 18 H 0.14 0.58 0.39 -0.55 8.42 8.98 1newA2 LYS 18 HA 0.01 0.12 0.45 -0.75 4.32 4.14 1newA2 LYS 18 HB2 0.05 -0.04 0.23 -0.04 1.87 2.07 1newA2 LYS 18 HB3 0.06 0.04 0.22 -0.04 1.79 2.07 1newA2 LYS 18 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1newA2 LYS 18 HG3 0.02 0.06 0.04 -0.04 1.46 1.53 1newA2 LYS 18 HD2 0.03 0.02 -0.08 -0.04 1.69 1.62 1newA2 LYS 18 HD3 0.02 -0.06 -0.21 -0.04 1.68 1.40 1newA2 LYS 18 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1newA2 LYS 18 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1newA2 ALA 19 H 0.10 0.19 0.13 -0.55 8.40 8.27 1newA2 ALA 19 HA 0.05 0.12 0.29 -0.75 4.34 4.05 1newA2 ALA 19 HB3 0.09 0.03 0.10 -0.04 1.41 1.59 1newA2 HIS 20 H 0.24 -0.04 -0.59 -0.55 8.41 7.48 1newA2 HIS 20 HA 0.04 0.14 0.58 -0.75 4.63 4.63 1newA2 HIS 20 HB2 0.09 0.05 -0.16 -0.04 3.26 3.20 1newA2 HIS 20 HB3 0.05 0.03 -0.05 -0.04 3.20 3.19 1newA2 HIS 20 HD2 0.07 0.04 -0.00 -0.04 6.97 7.03 1newA2 HIS 20 HE1 0.09 0.06 0.02 -0.04 7.75 7.87 1newA2 ALA 21 H 0.12 0.49 -0.15 -0.55 8.40 8.32 1newA2 ALA 21 HA 0.05 -0.22 0.38 -0.75 4.34 3.80 1newA2 ALA 21 HB3 -0.01 0.02 0.17 -0.04 1.41 1.56 1newA2 GLU 22 H 0.04 0.51 -0.29 -0.55 8.60 8.32 1newA2 GLU 22 HA 0.01 -0.01 0.37 -0.75 4.29 3.91 1newA2 GLU 22 HB2 0.01 0.13 0.07 -0.04 2.09 2.26 1newA2 GLU 22 HB3 0.01 -0.02 0.03 -0.04 1.99 1.96 1newA2 GLU 22 HG2 0.01 -0.05 0.00 -0.04 2.34 2.27 1newA2 GLU 22 HG3 0.03 0.07 -0.04 -0.04 2.34 2.36 1newA2 LYS 23 H 0.01 0.40 -0.18 -0.55 8.42 8.09 1newA2 LYS 23 HA -0.00 0.12 0.77 -0.75 4.32 4.46 1newA2 LYS 23 HB2 -0.02 -0.02 0.06 -0.04 1.87 1.84 1newA2 LYS 23 HB3 -0.04 0.05 0.16 -0.04 1.79 1.92 1newA2 LYS 23 HG2 -0.02 -0.02 -0.19 -0.04 1.46 1.19 1newA2 LYS 23 HG3 -0.01 0.02 -0.06 -0.04 1.46 1.37 1newA2 LYS 23 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 1newA2 LYS 23 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 1newA2 LYS 23 HE2 -0.01 0.01 0.01 -0.04 2.99 2.95 1newA2 LYS 23 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1newA2 LEU 24 H 0.02 0.52 0.07 -0.55 8.37 8.44 1newA2 LEU 24 HA 0.02 0.10 0.26 -0.75 4.35 3.97 1newA2 LEU 24 HB2 0.07 -0.06 -0.22 -0.04 1.64 1.38 1newA2 LEU 24 HB3 0.05 -0.12 -0.22 -0.04 1.64 1.30 1newA2 LEU 24 HG 0.04 0.05 -0.07 -0.04 1.64 1.62 1newA2 LEU 24 HD13 0.02 -0.06 -0.01 -0.04 0.93 0.85 1newA2 LEU 24 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 1newA2 GLY 25 H 0.02 0.59 0.05 -0.55 8.43 8.54 1newA2 GLY 25 HA2 0.01 0.07 0.27 -0.51 4.01 3.85 1newA2 GLY 25 HA3 0.01 0.18 0.40 -0.51 4.01 4.10 1newA2 CYS 26 H 0.04 0.11 -0.02 -0.55 8.50 8.08 1newA2 CYS 26 HA 0.12 0.02 0.39 -0.75 4.58 4.35 1newA2 CYS 26 HB2 0.03 0.09 0.13 -0.04 2.97 3.18 1newA2 CYS 26 HB3 0.06 -0.03 0.04 -0.04 2.97 3.00 1newA2 ASP 27 H 0.04 0.67 0.40 -0.55 8.40 8.97 1newA2 ASP 27 HA 0.08 -0.03 -0.07 -0.75 4.63 3.86 1newA2 ASP 27 HB2 0.02 0.14 0.11 -0.04 2.71 2.95 1newA2 ASP 27 HB3 0.03 0.03 0.15 -0.04 2.70 2.87 1newA2 ALA 28 H 0.03 -0.04 -1.10 -0.55 8.40 6.74 1newA2 ALA 28 HA 0.00 0.17 0.74 -0.75 4.34 4.50 1newA2 ALA 28 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 1newA2 CYS 29 H -0.01 0.31 0.12 -0.55 8.50 8.37 1newA2 CYS 29 HA -0.11 0.19 0.80 -0.75 4.58 4.71 1newA2 CYS 29 HB2 -0.20 -0.05 0.18 -0.04 2.97 2.86 1newA2 CYS 29 HB3 -0.32 -0.04 0.03 -0.04 2.97 2.59 1newA2 HIS 30 H 0.00 0.38 0.21 -0.55 8.41 8.46 1newA2 HIS 30 HA -0.00 0.15 0.57 -0.75 4.63 4.59 1newA2 HIS 30 HB2 0.01 -0.04 -0.20 -0.04 3.26 2.98 1newA2 HIS 30 HB3 0.01 -0.07 -0.07 -0.04 3.20 3.03 1newA2 HIS 30 HD2 0.03 -0.03 0.05 -0.04 6.97 6.98 1newA2 HIS 30 HE1 0.05 0.14 0.09 -0.04 7.75 7.99 1newA2 GLU 31 H 0.12 0.20 -0.16 -0.55 8.60 8.22 1newA2 GLU 31 HA 0.04 0.04 0.32 -0.75 4.29 3.94 1newA2 GLU 31 HB2 0.02 0.20 -0.12 -0.04 2.09 2.16 1newA2 GLU 31 HB3 0.03 -0.02 0.01 -0.04 1.99 1.97 1newA2 GLU 31 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.13 1newA2 GLU 31 HG3 0.02 0.04 0.06 -0.04 2.34 2.41 1newA2 GLY 32 H 0.03 0.12 0.02 -0.55 8.43 8.05 1newA2 GLY 32 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1newA2 GLY 32 HA3 0.01 0.08 0.16 -0.51 4.01 3.75 1newA2 THR 33 H -0.01 -0.07 -0.14 -0.55 8.28 7.52 1newA2 THR 33 HA -0.03 -0.00 0.34 -0.75 4.39 3.94 1newA2 THR 33 HB -0.00 0.10 0.36 -0.04 4.32 4.73 1newA2 THR 33 HG23 -0.02 -0.01 -0.05 -0.04 1.22 1.11 1newA2 PRO 34 HA -0.21 0.06 0.45 -0.51 4.44 4.22 1newA2 PRO 34 HB2 -0.79 0.06 -0.00 -0.04 2.28 1.50 1newA2 PRO 34 HB3 -0.69 -0.06 0.05 -0.04 2.02 1.28 1newA2 PRO 34 HG2 -0.16 0.07 0.03 -0.04 2.03 1.93 1newA2 PRO 34 HG3 -0.17 0.02 0.04 -0.04 2.03 1.87 1newA2 PRO 34 HD2 -0.08 0.15 0.18 -0.04 3.68 3.89 1newA2 PRO 34 HD3 -0.08 0.00 0.14 -0.04 3.65 3.67 1newA2 ALA 35 H -0.06 0.31 0.21 -0.55 8.40 8.31 1newA2 ALA 35 HA -0.01 0.08 0.42 -0.75 4.34 4.07 1newA2 ALA 35 HB3 0.01 0.04 -0.08 -0.04 1.41 1.35 1newA2 LYS 36 H 0.04 0.15 0.08 -0.55 8.42 8.14 1newA2 LYS 36 HA 0.08 0.02 0.43 -0.75 4.32 4.10 1newA2 LYS 36 HB2 0.05 0.06 0.04 -0.04 1.87 1.99 1newA2 LYS 36 HB3 0.05 -0.01 0.11 -0.04 1.79 1.89 1newA2 LYS 36 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1newA2 LYS 36 HG3 0.03 -0.04 0.13 -0.04 1.46 1.55 1newA2 LYS 36 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.63 1newA2 LYS 36 HD3 0.03 0.04 -0.29 -0.04 1.68 1.41 1newA2 LYS 36 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 1newA2 LYS 36 HE3 0.05 0.01 -0.03 -0.04 2.99 2.98 1newA2 ILE 37 H 0.07 0.12 0.26 -0.55 8.25 8.15 1newA2 ILE 37 HA 0.01 0.10 0.57 -0.75 4.18 4.11 1newA2 ILE 37 HB -0.11 -0.06 0.09 -0.04 1.89 1.77 1newA2 ILE 37 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.48 1newA2 ILE 37 HG13 0.05 0.05 0.11 -0.04 1.21 1.37 1newA2 ILE 37 HG23 -0.11 0.00 -0.17 -0.04 0.93 0.61 1newA2 ILE 37 HD13 -0.46 0.01 -0.11 -0.04 0.88 0.29 1newA2 ALA 38 H -0.02 0.18 0.07 -0.55 8.40 8.08 1newA2 ALA 38 HA -0.01 0.14 0.50 -0.75 4.34 4.23 1newA2 ALA 38 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1newA2 ILE 39 H -0.07 0.54 -0.09 -0.55 8.25 8.08 1newA2 ILE 39 HA -0.11 -0.05 0.55 -0.75 4.18 3.81 1newA2 ILE 39 HB -0.18 0.06 0.08 -0.04 1.89 1.81 1newA2 ILE 39 HG12 -0.22 0.08 -0.06 -0.04 1.49 1.25 1newA2 ILE 39 HG13 -0.55 0.03 -0.03 -0.04 1.21 0.62 1newA2 ILE 39 HG23 -0.21 -0.03 -0.10 -0.04 0.93 0.55 1newA2 ILE 39 HD13 -0.28 -0.00 -0.09 -0.04 0.88 0.46 1newA2 ASP 40 H -0.06 0.13 0.35 -0.55 8.40 8.27 1newA2 ASP 40 HA -0.02 0.20 0.51 -0.75 4.63 4.56 1newA2 ASP 40 HB2 -0.01 0.29 -0.16 -0.04 2.71 2.78 1newA2 ASP 40 HB3 -0.02 -0.01 -0.06 -0.04 2.70 2.57 1newA2 LYS 41 H -0.05 0.30 0.14 -0.55 8.42 8.25 1newA2 LYS 41 HA -0.14 0.04 0.51 -0.75 4.32 3.97 1newA2 LYS 41 HB2 -0.16 0.01 0.11 -0.04 1.87 1.78 1newA2 LYS 41 HB3 -0.12 0.07 0.07 -0.04 1.79 1.76 1newA2 LYS 41 HG2 -0.72 0.02 0.16 -0.04 1.46 0.87 1newA2 LYS 41 HG3 -0.80 0.01 0.03 -0.04 1.46 0.66 1newA2 LYS 41 HD2 -0.24 0.04 0.02 -0.04 1.69 1.46 1newA2 LYS 41 HD3 -0.16 -0.01 0.01 -0.04 1.68 1.49 1newA2 LYS 41 HE2 -0.08 -0.03 -0.05 -0.04 2.99 2.79 1newA2 LYS 41 HE3 -0.07 0.03 0.05 -0.04 2.99 2.96 1newA2 LYS 42 H -0.02 -0.09 -0.74 -0.55 8.42 7.02 1newA2 LYS 42 HA 0.01 0.24 0.69 -0.75 4.32 4.50 1newA2 LYS 42 HB2 -0.01 -0.01 -0.02 -0.04 1.87 1.79 1newA2 LYS 42 HB3 -0.01 0.00 -0.05 -0.04 1.79 1.70 1newA2 LYS 42 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.40 1newA2 LYS 42 HG3 -0.00 0.04 0.04 -0.04 1.46 1.50 1newA2 LYS 42 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 1newA2 LYS 42 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 1newA2 LYS 42 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.95 1newA2 LYS 42 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1newA2 SER 43 H -0.01 0.26 -0.02 -0.55 8.46 8.15 1newA2 SER 43 HA -0.02 0.23 0.77 -0.75 4.49 4.73 1newA2 SER 43 HB2 -0.03 0.10 -0.02 -0.04 3.95 3.95 1newA2 SER 43 HB3 -0.05 -0.12 0.24 -0.04 3.93 3.96 1newA2 ALA 44 H -0.02 0.55 0.36 -0.55 8.40 8.75 1newA2 ALA 44 HA -0.07 0.04 0.40 -0.75 4.34 3.96 1newA2 ALA 44 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 1newA2 HIS 45 H 0.15 0.03 -0.59 -0.55 8.41 7.45 1newA2 HIS 45 HA -0.00 0.10 0.29 -0.75 4.63 4.27 1newA2 HIS 45 HB2 -0.00 -0.01 -0.17 -0.04 3.26 3.04 1newA2 HIS 45 HB3 0.00 0.10 0.02 -0.04 3.20 3.28 1newA2 HIS 45 HD2 0.04 -0.17 -0.25 -0.04 6.97 6.54 1newA2 HIS 45 HE1 0.04 0.02 -0.02 -0.04 7.75 7.75 1newA2 LYS 46 H 0.01 0.27 -0.70 -0.55 8.42 7.44 1newA2 LYS 46 HA -0.01 0.21 0.82 -0.75 4.32 4.59 1newA2 LYS 46 HB2 0.01 0.08 -0.07 -0.04 1.87 1.85 1newA2 LYS 46 HB3 -0.01 -0.09 0.22 -0.04 1.79 1.87 1newA2 LYS 46 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.34 1newA2 LYS 46 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1newA2 LYS 46 HD2 0.00 0.03 0.03 -0.04 1.69 1.70 1newA2 LYS 46 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.65 1newA2 LYS 46 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.92 1newA2 LYS 46 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.94 1newA2 ASP 47 H -0.03 0.16 0.14 -0.55 8.40 8.12 1newA2 ASP 47 HA -0.06 0.21 0.55 -0.75 4.63 4.58 1newA2 ASP 47 HB2 -0.03 -0.03 -0.02 -0.04 2.71 2.59 1newA2 ASP 47 HB3 -0.04 0.03 0.09 -0.04 2.70 2.74 1newA2 ALA 48 H -0.06 0.34 0.03 -0.55 8.40 8.16 1newA2 ALA 48 HA -0.11 0.22 0.74 -0.75 4.34 4.44 1newA2 ALA 48 HB3 -0.12 -0.05 -0.27 -0.04 1.41 0.93 1newA2 CYS 49 H -0.10 0.22 0.11 -0.55 8.50 8.17 1newA2 CYS 49 HA -0.24 0.23 0.94 -0.75 4.58 4.76 1newA2 CYS 49 HB2 -0.09 0.02 0.14 -0.04 2.97 3.00 1newA2 CYS 49 HB3 -0.15 0.03 0.02 -0.04 2.97 2.83 1newA2 LYS 50 H -0.12 0.41 0.12 -0.55 8.42 8.27 1newA2 LYS 50 HA -0.11 0.03 0.31 -0.75 4.32 3.79 1newA2 LYS 50 HB2 -0.08 0.01 0.13 -0.04 1.87 1.89 1newA2 LYS 50 HB3 -0.13 -0.07 0.07 -0.04 1.79 1.62 1newA2 LYS 50 HG2 -0.21 -0.13 0.03 -0.04 1.46 1.11 1newA2 LYS 50 HG3 -0.10 0.04 -0.18 -0.04 1.46 1.18 1newA2 LYS 50 HD2 -0.07 0.18 -0.08 -0.04 1.69 1.68 1newA2 LYS 50 HD3 -0.07 -0.03 0.11 -0.04 1.68 1.66 1newA2 LYS 50 HE2 -0.18 -0.01 0.07 -0.04 2.99 2.84 1newA2 LYS 50 HE3 -0.06 -0.03 0.07 -0.04 2.99 2.92 1newA2 THR 51 H -0.16 0.71 -0.13 -0.55 8.28 8.15 1newA2 THR 51 HA -0.04 0.09 0.54 -0.75 4.39 4.22 1newA2 THR 51 HB -0.06 0.17 -0.24 -0.04 4.32 4.15 1newA2 THR 51 HG23 -0.06 0.01 -0.05 -0.04 1.22 1.08 1newA2 CYS 52 H -0.08 0.22 0.06 -0.55 8.50 8.15 1newA2 CYS 52 HA 0.01 0.03 0.54 -0.75 4.58 4.40 1newA2 CYS 52 HB2 -0.02 0.06 0.12 -0.04 2.97 3.10 1newA2 CYS 52 HB3 -0.05 0.07 0.15 -0.04 2.97 3.10 1newA2 HIS 53 H 0.09 0.16 -0.00 -0.55 8.41 8.11 1newA2 HIS 53 HA -0.01 -0.03 0.36 -0.75 4.63 4.19 1newA2 HIS 53 HB2 -0.00 0.04 -0.17 -0.04 3.26 3.09 1newA2 HIS 53 HB3 -0.00 -0.06 -0.05 -0.04 3.20 3.04 1newA2 HIS 53 HD2 0.01 -0.13 -0.19 -0.04 6.97 6.61 1newA2 HIS 53 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.73 1newA2 LYS 54 H 0.09 0.36 -0.02 -0.55 8.42 8.30 1newA2 LYS 54 HA 0.03 0.24 0.44 -0.75 4.32 4.28 1newA2 LYS 54 HB2 0.02 0.09 0.22 -0.04 1.87 2.16 1newA2 LYS 54 HB3 0.02 0.01 0.14 -0.04 1.79 1.91 1newA2 LYS 54 HG2 0.03 -0.01 -0.04 -0.04 1.46 1.40 1newA2 LYS 54 HG3 0.06 -0.06 -0.01 -0.04 1.46 1.40 1newA2 LYS 54 HD2 0.01 -0.06 -0.03 -0.04 1.69 1.58 1newA2 LYS 54 HD3 0.01 0.11 -0.00 -0.04 1.68 1.75 1newA2 LYS 54 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 1newA2 LYS 54 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1newA2 SER 55 H 0.01 0.42 0.56 -0.55 8.46 8.90 1newA2 SER 55 HA 0.00 0.06 0.54 -0.75 4.49 4.34 1newA2 SER 55 HB2 0.01 0.18 -0.12 -0.04 3.95 3.97 1newA2 SER 55 HB3 0.02 -0.14 -0.23 -0.04 3.93 3.53 1newA2 ASN 56 H -0.00 0.38 0.31 -0.55 8.53 8.67 1newA2 ASN 56 HA -0.02 0.15 0.78 -0.75 4.76 4.91 1newA2 ASN 56 HB2 -0.03 -0.02 0.06 -0.04 2.88 2.85 1newA2 ASN 56 HB3 -0.06 0.01 0.12 -0.04 2.79 2.82 1newA2 ASN 56 HD21 -0.05 0.03 -0.11 -0.04 7.03 6.85 1newA2 ASN 56 HD22 -0.06 -0.03 -0.00 -0.04 7.74 7.61 1newA2 ASN 57 H -0.03 0.47 0.36 -0.55 8.53 8.77 1newA2 ASN 57 HA -0.04 0.17 0.69 -0.75 4.76 4.83 1newA2 ASN 57 HB2 -0.11 0.03 -0.19 -0.04 2.88 2.57 1newA2 ASN 57 HB3 -0.17 -0.01 -0.01 -0.04 2.79 2.56 1newA2 ASN 57 HD21 -0.08 0.00 -0.01 -0.04 7.03 6.89 1newA2 ASN 57 HD22 -0.05 0.01 -0.00 -0.04 7.74 7.65 1newA2 GLY 58 H -0.03 0.16 0.00 -0.55 8.43 8.02 1newA2 GLY 58 HA2 0.00 0.14 0.66 -0.51 4.01 4.30 1newA2 GLY 58 HA3 -0.00 0.02 0.31 -0.51 4.01 3.83 1newA2 PRO 59 HA 0.02 0.10 0.60 -0.51 4.44 4.65 1newA2 PRO 59 HB2 0.10 0.05 0.03 -0.04 2.28 2.42 1newA2 PRO 59 HB3 0.03 0.09 0.01 -0.04 2.02 2.12 1newA2 PRO 59 HG2 0.14 0.00 -0.03 -0.04 2.03 2.10 1newA2 PRO 59 HG3 0.09 0.09 -0.07 -0.04 2.03 2.10 1newA2 PRO 59 HD2 0.03 0.24 -0.30 -0.04 3.68 3.61 1newA2 PRO 59 HD3 -0.05 0.01 -0.40 -0.04 3.65 3.17 1newA2 THR 60 H 0.07 0.15 -0.03 -0.55 8.28 7.91 1newA2 THR 60 HA 0.02 0.04 0.33 -0.75 4.39 4.03 1newA2 THR 60 HB 0.01 0.11 0.27 -0.04 4.32 4.68 1newA2 THR 60 HG23 0.00 -0.00 -0.03 -0.04 1.22 1.16 1newA2 LYS 61 H 0.02 0.71 -0.37 -0.55 8.42 8.23 1newA2 LYS 61 HA 0.02 0.07 0.56 -0.75 4.32 4.22 1newA2 LYS 61 HB2 0.02 0.02 -0.01 -0.04 1.87 1.86 1newA2 LYS 61 HB3 0.02 -0.08 0.07 -0.04 1.79 1.76 1newA2 LYS 61 HG2 0.01 0.12 0.12 -0.04 1.46 1.67 1newA2 LYS 61 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1newA2 LYS 61 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 1newA2 LYS 61 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1newA2 LYS 61 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1newA2 LYS 61 HE3 0.01 0.03 0.01 -0.04 2.99 2.99 1newA2 CYS 62 H 0.03 0.20 0.15 -0.55 8.50 8.33 1newA2 CYS 62 HA 0.09 0.14 -0.04 -0.75 4.58 4.02 1newA2 CYS 62 HB2 0.02 0.04 0.16 -0.04 2.97 3.15 1newA2 CYS 62 HB3 0.02 0.05 0.07 -0.04 2.97 3.07 1newA2 GLY 63 H 0.04 0.07 -0.00 -0.55 8.43 8.00 1newA2 GLY 63 HA2 0.07 0.26 0.44 -0.51 4.01 4.27 1newA2 GLY 63 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 1newA2 GLY 64 H 0.06 0.24 -0.69 -0.55 8.43 7.50 1newA2 GLY 64 HA2 0.03 0.01 0.25 -0.51 4.01 3.80 1newA2 GLY 64 HA3 0.06 0.01 0.21 -0.51 4.01 3.78 1newA2 CYS 65 H 0.11 0.26 -0.23 -0.55 8.50 8.10 1newA2 CYS 65 HA 0.08 0.15 0.76 -0.75 4.58 4.81 1newA2 CYS 65 HB2 0.08 -0.02 0.11 -0.04 2.97 3.10 1newA2 CYS 65 HB3 0.16 -0.00 -0.12 -0.04 2.97 2.97 1newA2 HIS 66 H 0.21 0.48 0.11 -0.55 8.41 8.67 1newA2 HIS 66 HA 0.06 0.19 0.65 -0.75 4.63 4.77 1newA2 HIS 66 HB2 0.05 0.03 0.03 -0.04 3.26 3.34 1newA2 HIS 66 HB3 0.05 0.25 -0.25 -0.04 3.20 3.21 1newA2 HIS 66 HD2 0.08 0.02 -0.05 -0.04 6.97 6.98 1newA2 HIS 66 HE1 0.08 -0.08 -0.18 -0.04 7.75 7.53 1newA2 ILE 67 H 0.10 0.74 0.23 -0.55 8.25 8.77 1newA2 ILE 67 HA 0.06 0.06 0.39 -0.75 4.18 3.94 1newA2 ILE 67 HB 0.05 -0.18 0.33 -0.04 1.89 2.04 1newA2 ILE 67 HG12 0.05 0.20 0.08 -0.04 1.49 1.78 1newA2 ILE 67 HG13 0.03 -0.06 0.03 -0.04 1.21 1.18 1newA2 ILE 67 HG23 0.03 -0.01 0.00 -0.04 0.93 0.91 1newA2 ILE 67 HD13 0.04 0.02 -0.07 -0.04 0.88 0.83 1newA2 LYS 68 H 0.05 0.47 0.39 -0.55 8.42 8.78 1newA2 LYS 68 HA 0.02 0.04 -0.04 -0.75 4.32 3.59 1newA2 LYS 68 HB2 0.02 0.07 0.06 -0.04 1.87 1.99 1newA2 LYS 68 HB3 0.00 0.16 -0.11 -0.04 1.79 1.80 1newA2 LYS 68 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1newA2 LYS 68 HG3 0.00 -0.02 -0.08 -0.04 1.46 1.33 1newA2 LYS 68 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1newA2 LYS 68 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1newA2 LYS 68 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1newA2 LYS 68 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95