============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 21 1.000 31.326 47.686 31.968 -99.200 -91.000 HIS 23 0.900 32.943 51.829 33.782 -99.200 -91.000 HIS 26 0.900 34.332 44.666 33.155 -99.200 -91.000 HIS 35 0.900 34.195 53.914 27.517 -99.200 -91.000 HIS 36 0.900 35.665 51.787 19.260 -99.200 -91.000 HIS 53 0.900 29.385 49.794 17.855 -99.200 -91.000 TYR 66 0.840 23.628 47.730 22.207 -99.200 -91.000 TYR 67 0.840 23.334 39.209 19.807 -99.200 -91.000 HIS 68 0.900 29.541 42.270 14.893 -99.200 -91.000 HIS 71 0.900 25.402 39.565 22.720 -99.200 -91.000 PHE 77 1.000 38.305 49.086 18.326 -99.200 -91.000 HIS 84 0.900 32.829 38.775 30.265 -99.200 -91.000 HIS 107 0.900 21.964 38.643 28.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j0pA1 ALA 0 HA -0.01 -0.10 0.18 -0.75 4.34 3.66 1j0pA1 ALA 0 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.33 1j0pA1 ALA 1 H -0.01 0.00 0.07 -0.55 8.40 7.92 1j0pA1 ALA 1 HA -0.01 0.05 0.41 -0.75 4.34 4.03 1j0pA1 ALA 1 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1j0pA1 PRO 2 HA -0.04 0.06 0.48 -0.51 4.44 4.43 1j0pA1 PRO 2 HB2 -0.08 0.04 -0.08 -0.04 2.28 2.13 1j0pA1 PRO 2 HB3 -0.06 0.03 0.10 -0.04 2.02 2.05 1j0pA1 PRO 2 HG2 -0.03 -0.03 0.06 -0.04 2.03 1.99 1j0pA1 PRO 2 HG3 -0.05 0.03 0.05 -0.04 2.03 2.01 1j0pA1 PRO 2 HD2 -0.01 -0.00 0.24 -0.04 3.68 3.86 1j0pA1 PRO 2 HD3 -0.02 0.18 0.19 -0.04 3.65 3.96 1j0pA1 LYS 3 H -0.05 0.14 0.18 -0.55 8.42 8.13 1j0pA1 LYS 3 HA -0.03 0.13 0.84 -0.75 4.32 4.51 1j0pA1 LYS 3 HB2 -0.04 -0.03 0.06 -0.04 1.87 1.82 1j0pA1 LYS 3 HB3 -0.03 0.07 0.01 -0.04 1.79 1.80 1j0pA1 LYS 3 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1j0pA1 LYS 3 HG3 -0.02 0.12 -0.14 -0.04 1.46 1.39 1j0pA1 LYS 3 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1j0pA1 LYS 3 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1j0pA1 LYS 3 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1j0pA1 LYS 3 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1j0pA1 ALA 4 H -0.04 0.08 0.13 -0.55 8.40 8.03 1j0pA1 ALA 4 HA -0.26 0.10 0.48 -0.75 4.34 3.91 1j0pA1 ALA 4 HB3 -0.09 -0.01 0.07 -0.04 1.41 1.34 1j0pA1 PRO 5 HA -0.07 0.11 0.56 -0.51 4.44 4.52 1j0pA1 PRO 5 HB2 -0.02 0.03 0.11 -0.04 2.28 2.37 1j0pA1 PRO 5 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 1j0pA1 PRO 5 HG2 -0.10 0.06 -0.04 -0.04 2.03 1.91 1j0pA1 PRO 5 HG3 -0.07 0.03 0.06 -0.04 2.03 2.00 1j0pA1 PRO 5 HD2 -1.33 0.02 0.19 -0.04 3.68 2.51 1j0pA1 PRO 5 HD3 -0.35 0.20 0.21 -0.04 3.65 3.67 1j0pA1 ALA 6 H -0.00 0.08 0.15 -0.55 8.40 8.08 1j0pA1 ALA 6 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1j0pA1 ALA 6 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1j0pA1 ASP 7 H 0.03 0.07 0.19 -0.55 8.40 8.14 1j0pA1 ASP 7 HA 0.07 -0.02 0.70 -0.75 4.63 4.62 1j0pA1 ASP 7 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1j0pA1 ASP 7 HB3 0.00 0.04 0.09 -0.04 2.70 2.80 1j0pA1 GLY 8 H 0.02 0.09 0.08 -0.55 8.43 8.07 1j0pA1 GLY 8 HA2 0.03 0.00 0.22 -0.51 4.01 3.75 1j0pA1 GLY 8 HA3 0.03 0.12 0.43 -0.51 4.01 4.08 1j0pA1 LEU 9 H 0.11 0.29 0.04 -0.55 8.37 8.25 1j0pA1 LEU 9 HA 0.08 0.05 0.52 -0.75 4.35 4.25 1j0pA1 LEU 9 HB2 0.18 0.12 0.09 -0.04 1.64 1.99 1j0pA1 LEU 9 HB3 0.24 0.00 0.21 -0.04 1.64 2.05 1j0pA1 LEU 9 HG 0.10 0.00 0.01 -0.04 1.64 1.71 1j0pA1 LEU 9 HD13 0.22 -0.00 -0.01 -0.04 0.93 1.10 1j0pA1 LEU 9 HD23 0.11 -0.00 -0.29 -0.04 0.89 0.67 1j0pA1 LYS 10 H 0.06 0.17 0.20 -0.55 8.42 8.30 1j0pA1 LYS 10 HA 0.07 0.16 0.65 -0.75 4.32 4.44 1j0pA1 LYS 10 HB2 0.05 0.04 0.01 -0.04 1.87 1.92 1j0pA1 LYS 10 HB3 0.05 -0.04 0.07 -0.04 1.79 1.82 1j0pA1 LYS 10 HG2 0.06 0.03 -0.46 -0.04 1.46 1.04 1j0pA1 LYS 10 HG3 0.05 0.00 -0.22 -0.04 1.46 1.25 1j0pA1 LYS 10 HD2 0.04 -0.03 -0.09 -0.04 1.69 1.57 1j0pA1 LYS 10 HD3 0.05 0.03 -0.11 -0.04 1.68 1.60 1j0pA1 LYS 10 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 1j0pA1 LYS 10 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 1j0pA1 MET 11 H 0.07 0.85 0.40 -0.55 8.47 9.25 1j0pA1 MET 11 HA 0.08 0.01 0.79 -0.75 4.52 4.64 1j0pA1 MET 11 HB2 0.07 0.07 0.32 -0.04 2.15 2.56 1j0pA1 MET 11 HB3 0.13 -0.08 0.12 -0.04 2.03 2.16 1j0pA1 MET 11 HG2 0.04 -0.04 0.00 -0.04 2.63 2.58 1j0pA1 MET 11 HG3 0.08 0.08 0.05 -0.04 2.56 2.72 1j0pA1 MET 11 HE3 -0.07 -0.01 0.01 -0.04 2.10 1.98 1j0pA1 ASP 12 H 0.05 0.16 0.09 -0.55 8.40 8.15 1j0pA1 ASP 12 HA 0.07 0.20 0.89 -0.75 4.63 5.04 1j0pA1 ASP 12 HB2 0.04 0.06 0.13 -0.04 2.71 2.90 1j0pA1 ASP 12 HB3 0.05 0.01 -0.26 -0.04 2.70 2.45 1j0pA1 LYS 13 H 0.05 0.08 -0.01 -0.55 8.42 7.99 1j0pA1 LYS 13 HA -0.05 0.15 0.65 -0.75 4.32 4.31 1j0pA1 LYS 13 HB2 -0.31 0.00 -0.01 -0.04 1.87 1.51 1j0pA1 LYS 13 HB3 -0.29 0.04 0.09 -0.04 1.79 1.58 1j0pA1 LYS 13 HG2 -0.13 -0.10 0.06 -0.04 1.46 1.25 1j0pA1 LYS 13 HG3 -0.63 0.04 0.01 -0.04 1.46 0.84 1j0pA1 LYS 13 HD2 -0.07 0.02 -0.08 -0.04 1.69 1.52 1j0pA1 LYS 13 HD3 -0.10 -0.05 -0.02 -0.04 1.68 1.47 1j0pA1 LYS 13 HE2 -0.21 0.04 0.01 -0.04 2.99 2.79 1j0pA1 LYS 13 HE3 -0.13 0.03 0.06 -0.04 2.99 2.91 1j0pA1 THR 14 H 0.09 0.07 -0.32 -0.55 8.28 7.57 1j0pA1 THR 14 HA 0.06 0.23 0.82 -0.75 4.39 4.74 1j0pA1 THR 14 HB 0.12 -0.03 0.08 -0.04 4.32 4.45 1j0pA1 THR 14 HG23 0.26 0.01 -0.19 -0.04 1.22 1.25 1j0pA1 LYS 15 H 0.06 0.14 0.10 -0.55 8.42 8.17 1j0pA1 LYS 15 HA 0.05 0.20 0.57 -0.75 4.32 4.38 1j0pA1 LYS 15 HB2 0.03 -0.02 0.10 -0.04 1.87 1.94 1j0pA1 LYS 15 HB3 0.03 0.04 0.18 -0.04 1.79 2.00 1j0pA1 LYS 15 HG2 0.03 0.04 -0.08 -0.04 1.46 1.41 1j0pA1 LYS 15 HG3 0.03 -0.02 0.05 -0.04 1.46 1.47 1j0pA1 LYS 15 HD2 0.02 0.02 0.04 -0.04 1.69 1.73 1j0pA1 LYS 15 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1j0pA1 LYS 15 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1j0pA1 LYS 15 HE3 0.01 0.01 0.04 -0.04 2.99 3.01 1j0pA1 GLN 16 H 0.10 -0.05 -0.46 -0.55 8.47 7.52 1j0pA1 GLN 16 HA 0.10 0.22 0.78 -0.75 4.36 4.70 1j0pA1 GLN 16 HB2 0.14 -0.09 0.10 -0.04 2.15 2.27 1j0pA1 GLN 16 HB3 0.05 0.09 0.11 -0.04 2.02 2.23 1j0pA1 GLN 16 HG2 0.03 -0.16 -0.30 -0.04 2.40 1.93 1j0pA1 GLN 16 HG3 -0.06 -0.01 -0.03 -0.04 2.39 2.25 1j0pA1 GLN 16 HE21 -0.01 -0.00 -0.01 -0.04 6.97 6.90 1j0pA1 GLN 16 HE22 -0.02 -0.08 -0.06 -0.04 7.69 7.48 1j0pA1 PRO 17 HA 0.11 0.10 0.55 -0.51 4.44 4.69 1j0pA1 PRO 17 HB2 0.07 -0.03 -0.08 -0.04 2.28 2.20 1j0pA1 PRO 17 HB3 0.07 -0.04 0.13 -0.04 2.02 2.14 1j0pA1 PRO 17 HG2 0.07 0.00 0.00 -0.04 2.03 2.06 1j0pA1 PRO 17 HG3 0.06 0.01 0.01 -0.04 2.03 2.06 1j0pA1 PRO 17 HD2 0.08 0.18 -0.09 -0.04 3.68 3.81 1j0pA1 PRO 17 HD3 0.07 0.15 -0.24 -0.04 3.65 3.60 1j0pA1 VAL 18 H 0.07 0.51 0.39 -0.55 8.24 8.65 1j0pA1 VAL 18 HA 0.01 0.26 0.92 -0.75 4.13 4.57 1j0pA1 VAL 18 HB -0.01 -0.13 0.12 -0.04 2.12 2.05 1j0pA1 VAL 18 HG13 -0.08 0.02 -0.08 -0.04 0.97 0.79 1j0pA1 VAL 18 HG23 -0.17 0.10 -0.22 -0.04 0.95 0.61 1j0pA1 VAL 19 H 0.02 0.28 0.21 -0.55 8.24 8.19 1j0pA1 VAL 19 HA 0.07 0.20 0.77 -0.75 4.13 4.41 1j0pA1 VAL 19 HB 0.02 0.06 0.14 -0.04 2.12 2.29 1j0pA1 VAL 19 HG13 0.02 -0.03 -0.27 -0.04 0.97 0.64 1j0pA1 VAL 19 HG23 0.03 0.01 -0.13 -0.04 0.95 0.82 1j0pA1 PHE 20 H 0.15 0.84 0.36 -0.55 8.34 9.14 1j0pA1 PHE 20 HA -0.05 0.15 0.87 -0.75 4.62 4.84 1j0pA1 PHE 20 HB2 -0.09 0.03 -0.02 -0.04 3.15 3.03 1j0pA1 PHE 20 HB3 -0.04 -0.00 0.12 -0.04 3.06 3.10 1j0pA1 PHE 20 HD2 -0.23 -0.00 -0.13 -0.04 7.28 6.88 1j0pA1 PHE 20 HE2 -1.29 0.00 -0.12 -0.04 7.38 5.93 1j0pA1 PHE 20 HZ -0.67 0.03 -0.08 -0.04 7.32 6.56 1j0pA1 ASN 21 H -0.65 0.31 0.14 -0.55 8.53 7.78 1j0pA1 ASN 21 HA -0.11 0.05 0.95 -0.75 4.76 4.89 1j0pA1 ASN 21 HB2 -0.17 0.08 0.16 -0.04 2.88 2.91 1j0pA1 ASN 21 HB3 -0.09 -0.08 0.06 -0.04 2.79 2.64 1j0pA1 ASN 21 HD21 -0.04 0.08 -0.06 -0.04 7.03 6.96 1j0pA1 ASN 21 HD22 -0.08 0.06 0.00 -0.04 7.74 7.68 1j0pA1 HIS 22 H 0.15 0.29 0.08 -0.55 8.41 8.39 1j0pA1 HIS 22 HA 0.03 0.15 0.49 -0.75 4.63 4.55 1j0pA1 HIS 22 HB2 0.07 0.13 0.03 -0.04 3.26 3.45 1j0pA1 HIS 22 HB3 0.10 0.01 -0.03 -0.04 3.20 3.24 1j0pA1 HIS 22 HD2 0.22 0.02 -0.00 -0.04 6.97 7.16 1j0pA1 HIS 22 HE1 0.25 0.00 -0.04 -0.04 7.75 7.92 1j0pA1 SER 23 H 0.02 0.04 -0.19 -0.55 8.46 7.78 1j0pA1 SER 23 HA 0.04 0.13 0.34 -0.75 4.49 4.24 1j0pA1 SER 23 HB2 -0.00 0.06 0.06 -0.04 3.95 4.02 1j0pA1 SER 23 HB3 0.01 -0.01 0.08 -0.04 3.93 3.98 1j0pA1 THR 24 H -0.08 0.18 -0.42 -0.55 8.28 7.41 1j0pA1 THR 24 HA -0.14 0.15 0.73 -0.75 4.39 4.38 1j0pA1 THR 24 HB -0.27 0.03 0.13 -0.04 4.32 4.18 1j0pA1 THR 24 HG23 -0.10 -0.02 -0.04 -0.04 1.22 1.02 1j0pA1 HIS 25 H 0.01 0.49 -0.36 -0.55 8.41 8.00 1j0pA1 HIS 25 HA -0.00 0.17 0.88 -0.75 4.63 4.92 1j0pA1 HIS 25 HB2 -0.01 0.04 0.11 -0.04 3.26 3.36 1j0pA1 HIS 25 HB3 0.10 -0.01 0.17 -0.04 3.20 3.41 1j0pA1 HIS 25 HD2 0.11 -0.01 -0.02 -0.04 6.97 7.00 1j0pA1 HIS 25 HE1 -0.22 -0.04 -0.01 -0.04 7.75 7.43 1j0pA1 LYS 26 H 0.01 0.19 -0.20 -0.55 8.42 7.86 1j0pA1 LYS 26 HA 0.09 0.16 0.43 -0.75 4.32 4.25 1j0pA1 LYS 26 HB2 0.01 0.00 0.02 -0.04 1.87 1.86 1j0pA1 LYS 26 HB3 0.03 -0.01 0.03 -0.04 1.79 1.80 1j0pA1 LYS 26 HG2 0.07 -0.01 0.00 -0.04 1.46 1.48 1j0pA1 LYS 26 HG3 0.05 0.06 0.03 -0.04 1.46 1.55 1j0pA1 LYS 26 HD2 0.03 -0.06 0.04 -0.04 1.69 1.65 1j0pA1 LYS 26 HD3 0.01 0.07 0.06 -0.04 1.68 1.78 1j0pA1 LYS 26 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 1j0pA1 LYS 26 HE3 0.03 -0.01 0.01 -0.04 2.99 2.97 1j0pA1 ALA 27 H 0.01 0.09 -0.31 -0.55 8.40 7.65 1j0pA1 ALA 27 HA 0.02 0.13 0.57 -0.75 4.34 4.31 1j0pA1 ALA 27 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 1j0pA1 VAL 28 H 0.07 0.26 -0.64 -0.55 8.24 7.38 1j0pA1 VAL 28 HA 0.06 0.06 0.59 -0.75 4.13 4.08 1j0pA1 VAL 28 HB 0.13 0.13 0.05 -0.04 2.12 2.39 1j0pA1 VAL 28 HG13 0.06 0.03 -0.07 -0.04 0.97 0.96 1j0pA1 VAL 28 HG23 0.10 -0.03 -0.13 -0.04 0.95 0.85 1j0pA1 LYS 29 H 0.05 0.11 0.05 -0.55 8.42 8.07 1j0pA1 LYS 29 HA 0.06 0.13 0.62 -0.75 4.32 4.38 1j0pA1 LYS 29 HB2 0.05 0.01 0.10 -0.04 1.87 1.99 1j0pA1 LYS 29 HB3 0.04 0.07 0.12 -0.04 1.79 1.99 1j0pA1 LYS 29 HG2 0.05 0.05 -0.03 -0.04 1.46 1.49 1j0pA1 LYS 29 HG3 0.05 -0.24 -0.25 -0.04 1.46 0.99 1j0pA1 LYS 29 HD2 0.05 -0.03 -0.06 -0.04 1.69 1.61 1j0pA1 LYS 29 HD3 0.04 0.05 -0.02 -0.04 1.68 1.71 1j0pA1 LYS 29 HE2 0.05 0.02 -0.05 -0.04 2.99 2.97 1j0pA1 LYS 29 HE3 0.05 0.03 -0.04 -0.04 2.99 2.98 1j0pA1 CYS 30 H 0.07 0.17 0.14 -0.55 8.50 8.33 1j0pA1 CYS 30 HA 0.14 0.13 0.21 -0.75 4.58 4.31 1j0pA1 CYS 30 HB2 0.08 -0.02 0.06 -0.04 2.97 3.06 1j0pA1 CYS 30 HB3 0.18 0.03 0.03 -0.04 2.97 3.17 1j0pA1 GLY 31 H 0.06 0.05 -0.28 -0.55 8.43 7.71 1j0pA1 GLY 31 HA2 0.04 0.36 0.15 -0.51 4.01 4.06 1j0pA1 GLY 31 HA3 0.05 0.00 0.19 -0.51 4.01 3.73 1j0pA1 ASP 32 H 0.04 0.47 -0.52 -0.55 8.40 7.85 1j0pA1 ASP 32 HA 0.10 0.08 0.60 -0.75 4.63 4.66 1j0pA1 ASP 32 HB2 0.04 0.17 0.02 -0.04 2.71 2.90 1j0pA1 ASP 32 HB3 0.05 -0.02 0.04 -0.04 2.70 2.73 1j0pA1 CYS 33 H -0.06 0.31 -0.25 -0.55 8.50 7.95 1j0pA1 CYS 33 HA -0.15 0.19 0.84 -0.75 4.58 4.70 1j0pA1 CYS 33 HB2 -0.40 0.04 0.10 -0.04 2.97 2.66 1j0pA1 CYS 33 HB3 -0.47 -0.04 -0.01 -0.04 2.97 2.40 1j0pA1 HIS 34 H -0.17 0.49 0.14 -0.55 8.41 8.33 1j0pA1 HIS 34 HA -0.17 0.18 0.65 -0.75 4.63 4.54 1j0pA1 HIS 34 HB2 -0.05 -0.09 -0.00 -0.04 3.26 3.08 1j0pA1 HIS 34 HB3 -0.08 0.08 -0.11 -0.04 3.20 3.05 1j0pA1 HIS 34 HD2 0.04 -0.02 0.03 -0.04 6.97 6.97 1j0pA1 HIS 34 HE1 -0.03 -0.04 -0.06 -0.04 7.75 7.57 1j0pA1 HIS 35 H -0.49 0.32 -0.05 -0.55 8.41 7.65 1j0pA1 HIS 35 HA -0.19 0.29 0.15 -0.75 4.63 4.12 1j0pA1 HIS 35 HB2 -1.27 -0.01 0.01 -0.04 3.26 1.94 1j0pA1 HIS 35 HB3 -0.74 0.05 -0.26 -0.04 3.20 2.21 1j0pA1 HIS 35 HD2 -0.35 0.16 0.04 -0.04 6.97 6.77 1j0pA1 HIS 35 HE1 0.00 -0.09 -0.07 -0.04 7.75 7.55 1j0pA1 PRO 36 HA 0.02 0.10 -0.14 -0.51 4.44 3.92 1j0pA1 PRO 36 HB2 0.18 -0.01 -0.08 -0.04 2.28 2.33 1j0pA1 PRO 36 HB3 0.08 -0.06 -0.26 -0.04 2.02 1.75 1j0pA1 PRO 36 HG2 0.14 0.03 -0.02 -0.04 2.03 2.14 1j0pA1 PRO 36 HG3 0.07 0.02 -0.07 -0.04 2.03 2.00 1j0pA1 PRO 36 HD2 0.13 0.10 0.13 -0.04 3.68 4.00 1j0pA1 PRO 36 HD3 0.05 0.26 0.16 -0.04 3.65 4.08 1j0pA1 VAL 37 H 0.01 0.70 0.17 -0.55 8.24 8.57 1j0pA1 VAL 37 HA 0.11 0.08 0.64 -0.75 4.13 4.20 1j0pA1 VAL 37 HB -0.03 0.04 0.10 -0.04 2.12 2.19 1j0pA1 VAL 37 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 1j0pA1 VAL 37 HG23 -0.04 0.06 -0.18 -0.04 0.95 0.75 1j0pA1 ASN 38 H 0.06 0.18 0.09 -0.55 8.53 8.31 1j0pA1 ASN 38 HA 0.04 0.03 0.31 -0.75 4.76 4.38 1j0pA1 ASN 38 HB2 0.01 0.18 0.13 -0.04 2.88 3.17 1j0pA1 ASN 38 HB3 0.02 0.00 0.23 -0.04 2.79 2.99 1j0pA1 ASN 38 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 1j0pA1 ASN 38 HD22 0.01 0.07 -0.16 -0.04 7.74 7.62 1j0pA1 GLY 39 H 0.06 0.05 -0.43 -0.55 8.43 7.56 1j0pA1 GLY 39 HA2 0.05 -0.01 0.19 -0.51 4.01 3.73 1j0pA1 GLY 39 HA3 0.03 0.11 0.40 -0.51 4.01 4.04 1j0pA1 LYS 40 H 0.02 0.44 -0.44 -0.55 8.42 7.89 1j0pA1 LYS 40 HA 0.01 0.10 0.84 -0.75 4.32 4.52 1j0pA1 LYS 40 HB2 -0.00 0.07 0.04 -0.04 1.87 1.94 1j0pA1 LYS 40 HB3 -0.01 0.02 -0.04 -0.04 1.79 1.72 1j0pA1 LYS 40 HG2 0.01 -0.00 -0.12 -0.04 1.46 1.30 1j0pA1 LYS 40 HG3 0.01 0.07 -0.39 -0.04 1.46 1.11 1j0pA1 LYS 40 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.62 1j0pA1 LYS 40 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1j0pA1 LYS 40 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.93 1j0pA1 LYS 40 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 1j0pA1 GLU 41 H 0.00 0.12 0.07 -0.55 8.60 8.24 1j0pA1 GLU 41 HA -0.03 0.08 -0.07 -0.75 4.29 3.51 1j0pA1 GLU 41 HB2 -0.00 -0.08 0.08 -0.04 2.09 2.05 1j0pA1 GLU 41 HB3 0.01 0.23 -0.05 -0.04 1.99 2.14 1j0pA1 GLU 41 HG2 0.02 0.08 -0.01 -0.04 2.34 2.39 1j0pA1 GLU 41 HG3 0.02 -0.06 0.01 -0.04 2.34 2.27 1j0pA1 ASP 42 H -0.12 0.49 -0.15 -0.55 8.40 8.07 1j0pA1 ASP 42 HA -0.06 0.05 0.65 -0.75 4.63 4.51 1j0pA1 ASP 42 HB2 -0.12 0.12 0.06 -0.04 2.71 2.73 1j0pA1 ASP 42 HB3 -0.19 0.02 0.07 -0.04 2.70 2.55 1j0pA1 LEU 43 H -0.07 0.15 0.12 -0.55 8.37 8.03 1j0pA1 LEU 43 HA -0.15 0.19 0.64 -0.75 4.35 4.28 1j0pA1 LEU 43 HB2 -0.10 0.00 0.07 -0.04 1.64 1.57 1j0pA1 LEU 43 HB3 -0.16 -0.02 0.11 -0.04 1.64 1.53 1j0pA1 LEU 43 HG -0.18 0.02 -0.19 -0.04 1.64 1.25 1j0pA1 LEU 43 HD13 -0.12 0.00 -0.02 -0.04 0.93 0.75 1j0pA1 LEU 43 HD23 -0.66 0.00 -0.02 -0.04 0.89 0.18 1j0pA1 GLN 44 H -0.04 0.03 -0.25 -0.55 8.47 7.66 1j0pA1 GLN 44 HA -0.03 0.05 0.49 -0.75 4.36 4.12 1j0pA1 GLN 44 HB2 -0.03 0.05 -0.05 -0.04 2.15 2.08 1j0pA1 GLN 44 HB3 -0.02 -0.02 0.05 -0.04 2.02 1.98 1j0pA1 GLN 44 HG2 -0.03 0.00 0.01 -0.04 2.40 2.34 1j0pA1 GLN 44 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.24 1j0pA1 GLN 44 HE21 -0.03 0.03 -0.05 -0.04 6.97 6.88 1j0pA1 GLN 44 HE22 -0.04 -0.02 -0.04 -0.04 7.69 7.55 1j0pA1 LYS 45 H -0.00 0.06 0.13 -0.55 8.42 8.05 1j0pA1 LYS 45 HA 0.04 0.12 0.45 -0.75 4.32 4.17 1j0pA1 LYS 45 HB2 0.01 -0.04 0.07 -0.04 1.87 1.87 1j0pA1 LYS 45 HB3 0.02 -0.07 0.03 -0.04 1.79 1.73 1j0pA1 LYS 45 HG2 0.02 0.06 0.05 -0.04 1.46 1.56 1j0pA1 LYS 45 HG3 0.01 0.02 0.10 -0.04 1.46 1.54 1j0pA1 LYS 45 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1j0pA1 LYS 45 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1j0pA1 LYS 45 HE2 0.01 0.01 0.01 -0.04 2.99 2.97 1j0pA1 LYS 45 HE3 0.02 0.03 0.02 -0.04 2.99 3.01 1j0pA1 CYS 46 H 0.06 0.13 0.15 -0.55 8.50 8.30 1j0pA1 CYS 46 HA 0.12 0.17 0.20 -0.75 4.58 4.32 1j0pA1 CYS 46 HB2 0.23 -0.05 0.04 -0.04 2.97 3.15 1j0pA1 CYS 46 HB3 0.16 0.06 0.07 -0.04 2.97 3.22 1j0pA1 ALA 47 H 0.07 0.00 -0.29 -0.55 8.40 7.63 1j0pA1 ALA 47 HA 0.11 0.21 0.43 -0.75 4.34 4.34 1j0pA1 ALA 47 HB3 -0.22 -0.02 0.04 -0.04 1.41 1.17 1j0pA1 THR 48 H 0.02 0.48 -0.50 -0.55 8.28 7.73 1j0pA1 THR 48 HA -0.01 -0.04 0.41 -0.75 4.39 3.98 1j0pA1 THR 48 HB -0.01 0.04 -0.08 -0.04 4.32 4.23 1j0pA1 THR 48 HG23 -0.02 0.06 -0.07 -0.04 1.22 1.15 1j0pA1 ALA 49 H -0.01 0.08 0.13 -0.55 8.40 8.05 1j0pA1 ALA 49 HA -0.01 0.02 0.46 -0.75 4.34 4.05 1j0pA1 ALA 49 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1j0pA1 GLY 50 H -0.01 0.09 0.14 -0.55 8.43 8.11 1j0pA1 GLY 50 HA2 -0.02 -0.04 0.35 -0.51 4.01 3.79 1j0pA1 GLY 50 HA3 -0.02 0.11 0.59 -0.51 4.01 4.18 1j0pA1 CYS 51 H -0.04 0.48 -0.39 -0.55 8.50 8.00 1j0pA1 CYS 51 HA -0.19 0.11 0.66 -0.75 4.58 4.41 1j0pA1 CYS 51 HB2 -0.04 0.12 -0.03 -0.04 2.97 2.98 1j0pA1 CYS 51 HB3 -0.14 0.05 0.13 -0.04 2.97 2.97 1j0pA1 HIS 52 H -0.05 0.67 0.21 -0.55 8.41 8.70 1j0pA1 HIS 52 HA 0.12 0.13 0.68 -0.75 4.63 4.81 1j0pA1 HIS 52 HB2 0.24 -0.02 0.03 -0.04 3.26 3.48 1j0pA1 HIS 52 HB3 0.22 -0.06 -0.11 -0.04 3.20 3.21 1j0pA1 HIS 52 HD2 0.08 0.06 0.10 -0.04 6.97 7.16 1j0pA1 HIS 52 HE1 0.13 -0.08 -0.04 -0.04 7.75 7.72 1j0pA1 ASP 53 H 0.04 0.32 -0.15 -0.55 8.40 8.06 1j0pA1 ASP 53 HA 0.01 0.20 0.56 -0.75 4.63 4.65 1j0pA1 ASP 53 HB2 -0.01 -0.04 0.07 -0.04 2.71 2.70 1j0pA1 ASP 53 HB3 -0.00 0.21 -0.33 -0.04 2.70 2.54 1j0pA1 ASN 54 H 0.11 0.57 -0.02 -0.55 8.53 8.65 1j0pA1 ASN 54 HA 0.04 0.09 0.67 -0.75 4.76 4.81 1j0pA1 ASN 54 HB2 0.06 0.02 -0.02 -0.04 2.88 2.90 1j0pA1 ASN 54 HB3 0.10 -0.00 -0.01 -0.04 2.79 2.83 1j0pA1 ASN 54 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1j0pA1 ASN 54 HD22 0.04 -0.01 -0.03 -0.04 7.74 7.70 1j0pA1 MET 55 H 0.04 0.24 0.22 -0.55 8.47 8.41 1j0pA1 MET 55 HA 0.12 0.12 0.56 -0.75 4.52 4.57 1j0pA1 MET 55 HB2 0.02 -0.00 0.13 -0.04 2.15 2.26 1j0pA1 MET 55 HB3 0.03 0.00 0.18 -0.04 2.03 2.20 1j0pA1 MET 55 HG2 -0.02 0.14 -0.04 -0.04 2.63 2.67 1j0pA1 MET 55 HG3 -0.03 0.05 0.05 -0.04 2.56 2.59 1j0pA1 MET 55 HE3 -0.45 0.00 -0.12 -0.04 2.10 1.49 1j0pA1 ASP 56 H 0.06 0.04 -0.31 -0.55 8.40 7.64 1j0pA1 ASP 56 HA 0.02 0.13 0.68 -0.75 4.63 4.70 1j0pA1 ASP 56 HB2 0.02 0.07 0.09 -0.04 2.71 2.86 1j0pA1 ASP 56 HB3 0.03 -0.01 0.15 -0.04 2.70 2.83 1j0pA1 LYS 57 H -0.01 0.26 0.17 -0.55 8.42 8.28 1j0pA1 LYS 57 HA 0.07 0.01 0.26 -0.75 4.32 3.91 1j0pA1 LYS 57 HB2 -0.59 0.03 0.11 -0.04 1.87 1.38 1j0pA1 LYS 57 HB3 -0.06 0.05 0.11 -0.04 1.79 1.85 1j0pA1 LYS 57 HG2 -0.13 -0.06 0.03 -0.04 1.46 1.25 1j0pA1 LYS 57 HG3 -0.31 0.04 -0.31 -0.04 1.46 0.84 1j0pA1 LYS 57 HD2 -0.46 0.03 -0.02 -0.04 1.69 1.20 1j0pA1 LYS 57 HD3 -0.14 0.01 0.01 -0.04 1.68 1.51 1j0pA1 LYS 57 HE2 -0.12 -0.02 -0.02 -0.04 2.99 2.79 1j0pA1 LYS 57 HE3 -0.20 0.00 -0.06 -0.04 2.99 2.69 1j0pA1 LYS 58 H -0.04 -0.04 -0.48 -0.55 8.42 7.30 1j0pA1 LYS 58 HA -0.08 0.21 0.67 -0.75 4.32 4.36 1j0pA1 LYS 58 HB2 -0.03 -0.04 -0.06 -0.04 1.87 1.70 1j0pA1 LYS 58 HB3 -0.04 0.03 0.04 -0.04 1.79 1.79 1j0pA1 LYS 58 HG2 -0.06 -0.09 -0.03 -0.04 1.46 1.24 1j0pA1 LYS 58 HG3 -0.04 0.03 -0.02 -0.04 1.46 1.39 1j0pA1 LYS 58 HD2 -0.08 0.04 -0.03 -0.04 1.69 1.59 1j0pA1 LYS 58 HD3 -0.14 0.02 -0.26 -0.04 1.68 1.27 1j0pA1 LYS 58 HE2 -0.10 0.04 -0.05 -0.04 2.99 2.84 1j0pA1 LYS 58 HE3 -0.09 -0.04 -0.05 -0.04 2.99 2.77 1j0pA1 ASP 59 H 0.02 0.38 -0.21 -0.55 8.40 8.05 1j0pA1 ASP 59 HA -0.01 0.02 0.43 -0.75 4.63 4.31 1j0pA1 ASP 59 HB2 0.02 -0.05 0.10 -0.04 2.71 2.74 1j0pA1 ASP 59 HB3 0.06 0.08 0.15 -0.04 2.70 2.95 1j0pA1 LYS 60 H -0.07 0.09 0.21 -0.55 8.42 8.10 1j0pA1 LYS 60 HA -0.41 0.24 0.84 -0.75 4.32 4.23 1j0pA1 LYS 60 HB2 -0.10 -0.03 0.10 -0.04 1.87 1.79 1j0pA1 LYS 60 HB3 -0.24 0.02 0.15 -0.04 1.79 1.68 1j0pA1 LYS 60 HG2 0.06 0.05 -0.12 -0.04 1.46 1.41 1j0pA1 LYS 60 HG3 -0.01 0.12 -0.29 -0.04 1.46 1.25 1j0pA1 LYS 60 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1j0pA1 LYS 60 HD3 0.10 -0.00 -0.00 -0.04 1.68 1.73 1j0pA1 LYS 60 HE2 0.03 0.03 -0.05 -0.04 2.99 2.96 1j0pA1 LYS 60 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 1j0pA1 SER 61 H -0.09 -0.06 -0.00 -0.55 8.46 7.76 1j0pA1 SER 61 HA -0.08 0.19 0.68 -0.75 4.49 4.52 1j0pA1 SER 61 HB2 -0.00 0.02 0.16 -0.04 3.95 4.08 1j0pA1 SER 61 HB3 -0.03 0.04 0.12 -0.04 3.93 4.02 1j0pA1 ALA 62 H 0.06 0.14 0.13 -0.55 8.40 8.18 1j0pA1 ALA 62 HA 0.30 0.16 0.19 -0.75 4.34 4.24 1j0pA1 ALA 62 HB3 0.16 0.02 0.08 -0.04 1.41 1.63 1j0pA1 LYS 63 H 0.10 -0.04 -0.34 -0.55 8.42 7.59 1j0pA1 LYS 63 HA 0.11 0.25 0.33 -0.75 4.32 4.26 1j0pA1 LYS 63 HB2 0.05 -0.04 0.16 -0.04 1.87 2.00 1j0pA1 LYS 63 HB3 0.04 0.04 0.06 -0.04 1.79 1.88 1j0pA1 LYS 63 HG2 0.05 -0.09 -0.09 -0.04 1.46 1.29 1j0pA1 LYS 63 HG3 0.07 -0.05 -0.28 -0.04 1.46 1.16 1j0pA1 LYS 63 HD2 0.03 0.01 -0.02 -0.04 1.69 1.66 1j0pA1 LYS 63 HD3 0.02 0.03 -0.01 -0.04 1.68 1.69 1j0pA1 LYS 63 HE2 0.03 -0.05 -0.04 -0.04 2.99 2.89 1j0pA1 LYS 63 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1j0pA1 GLY 64 H 0.18 0.46 -0.55 -0.55 8.43 7.97 1j0pA1 GLY 64 HA2 0.18 0.02 0.53 -0.51 4.01 4.23 1j0pA1 GLY 64 HA3 0.19 0.19 0.24 -0.51 4.01 4.11 1j0pA1 TYR 65 H 0.31 0.56 0.21 -0.55 8.29 8.82 1j0pA1 TYR 65 HA 0.12 0.10 0.34 -0.75 4.56 4.36 1j0pA1 TYR 65 HB2 0.12 0.26 -0.02 -0.04 3.06 3.37 1j0pA1 TYR 65 HB3 0.12 -0.07 0.05 -0.04 2.98 3.04 1j0pA1 TYR 65 HD2 0.11 0.06 -0.10 -0.04 7.15 7.18 1j0pA1 TYR 65 HE2 0.04 -0.06 -0.09 -0.04 6.85 6.70 1j0pA1 TYR 66 H 0.35 0.14 -0.08 -0.55 8.29 8.15 1j0pA1 TYR 66 HA 0.11 0.06 0.42 -0.75 4.56 4.40 1j0pA1 TYR 66 HB2 0.09 -0.04 0.07 -0.04 3.06 3.13 1j0pA1 TYR 66 HB3 0.08 0.06 0.08 -0.04 2.98 3.15 1j0pA1 TYR 66 HD2 -0.03 0.01 -0.17 -0.04 7.15 6.92 1j0pA1 TYR 66 HE2 -0.29 0.01 -0.06 -0.04 6.85 6.47 1j0pA1 HIS 67 H 0.35 0.13 -0.36 -0.55 8.41 7.99 1j0pA1 HIS 67 HA 0.14 -0.02 0.40 -0.75 4.63 4.40 1j0pA1 HIS 67 HB2 0.12 0.12 0.14 -0.04 3.26 3.61 1j0pA1 HIS 67 HB3 0.10 0.13 0.06 -0.04 3.20 3.45 1j0pA1 HIS 67 HD2 0.07 0.10 -0.21 -0.04 6.97 6.89 1j0pA1 HIS 67 HE1 0.02 -0.00 -0.06 -0.04 7.75 7.66 1j0pA1 ALA 68 H -0.03 0.53 -0.21 -0.55 8.40 8.14 1j0pA1 ALA 68 HA -0.40 0.02 0.41 -0.75 4.34 3.61 1j0pA1 ALA 68 HB3 -0.43 0.04 0.09 -0.04 1.41 1.07 1j0pA1 MET 69 H -0.30 0.39 -0.35 -0.55 8.47 7.66 1j0pA1 MET 69 HA -0.40 0.03 0.90 -0.75 4.52 4.29 1j0pA1 MET 69 HB2 -0.59 0.09 0.10 -0.04 2.15 1.71 1j0pA1 MET 69 HB3 -0.61 -0.07 0.11 -0.04 2.03 1.43 1j0pA1 MET 69 HG2 -0.69 0.28 0.02 -0.04 2.63 2.20 1j0pA1 MET 69 HG3 -0.65 -0.07 -0.02 -0.04 2.56 1.78 1j0pA1 MET 69 HE3 -0.39 0.00 -0.05 -0.04 2.10 1.62 1j0pA1 HIS 70 H -0.22 0.38 0.01 -0.55 8.41 8.03 1j0pA1 HIS 70 HA -0.23 0.07 0.95 -0.75 4.63 4.66 1j0pA1 HIS 70 HB2 -0.50 0.07 0.00 -0.04 3.26 2.80 1j0pA1 HIS 70 HB3 -0.21 -0.04 0.04 -0.04 3.20 2.94 1j0pA1 HIS 70 HD2 -0.13 0.02 -0.03 -0.04 6.97 6.80 1j0pA1 HIS 70 HE1 -0.29 -0.05 -0.02 -0.04 7.75 7.34 1j0pA1 ASP 71 H -0.17 0.47 0.16 -0.55 8.40 8.30 1j0pA1 ASP 71 HA 0.03 0.11 0.57 -0.75 4.63 4.58 1j0pA1 ASP 71 HB2 -0.19 0.15 0.14 -0.04 2.71 2.77 1j0pA1 ASP 71 HB3 0.08 0.12 0.06 -0.04 2.70 2.92 1j0pA1 LYS 72 H 0.02 0.13 0.18 -0.55 8.42 8.19 1j0pA1 LYS 72 HA -0.03 0.06 0.75 -0.75 4.32 4.35 1j0pA1 LYS 72 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1j0pA1 LYS 72 HB3 -0.00 -0.01 0.12 -0.04 1.79 1.85 1j0pA1 LYS 72 HG2 -0.01 0.00 0.03 -0.04 1.46 1.45 1j0pA1 LYS 72 HG3 0.00 0.03 -0.00 -0.04 1.46 1.44 1j0pA1 LYS 72 HD2 0.01 0.04 -0.01 -0.04 1.69 1.69 1j0pA1 LYS 72 HD3 0.01 -0.01 0.01 -0.04 1.68 1.66 1j0pA1 LYS 72 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 1j0pA1 LYS 72 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1j0pA1 GLY 73 H -0.02 0.14 0.14 -0.55 8.43 8.14 1j0pA1 GLY 73 HA2 -0.02 0.02 0.28 -0.51 4.01 3.79 1j0pA1 GLY 73 HA3 0.01 0.07 0.27 -0.51 4.01 3.84 1j0pA1 THR 74 H -0.05 0.00 -0.26 -0.55 8.28 7.42 1j0pA1 THR 74 HA -0.02 0.09 0.58 -0.75 4.39 4.28 1j0pA1 THR 74 HB -0.09 -0.04 0.04 -0.04 4.32 4.19 1j0pA1 THR 74 HG23 -0.18 0.03 -0.21 -0.04 1.22 0.81 1j0pA1 LYS 75 H -0.12 0.10 0.14 -0.55 8.42 7.99 1j0pA1 LYS 75 HA -0.25 0.06 0.25 -0.75 4.32 3.62 1j0pA1 LYS 75 HB2 -0.21 -0.02 0.12 -0.04 1.87 1.71 1j0pA1 LYS 75 HB3 -0.43 -0.01 0.10 -0.04 1.79 1.41 1j0pA1 LYS 75 HG2 -1.22 0.05 -0.16 -0.04 1.46 0.09 1j0pA1 LYS 75 HG3 -0.38 -0.02 0.06 -0.04 1.46 1.08 1j0pA1 LYS 75 HD2 -0.16 -0.03 0.01 -0.04 1.69 1.47 1j0pA1 LYS 75 HD3 -0.25 0.02 -0.01 -0.04 1.68 1.40 1j0pA1 LYS 75 HE2 -0.29 0.03 -0.03 -0.04 2.99 2.66 1j0pA1 LYS 75 HE3 -0.14 -0.02 -0.00 -0.04 2.99 2.79 1j0pA1 PHE 76 H -0.17 0.07 -0.10 -0.55 8.34 7.59 1j0pA1 PHE 76 HA -0.08 0.13 0.76 -0.75 4.62 4.68 1j0pA1 PHE 76 HB2 -0.18 -0.02 -0.01 -0.04 3.15 2.90 1j0pA1 PHE 76 HB3 -0.10 0.24 0.09 -0.04 3.06 3.25 1j0pA1 PHE 76 HD2 -0.24 0.00 0.01 -0.04 7.28 7.01 1j0pA1 PHE 76 HE2 -0.19 -0.04 -0.03 -0.04 7.38 7.08 1j0pA1 PHE 76 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.19 1j0pA1 LYS 77 H 0.06 0.12 0.10 -0.55 8.42 8.14 1j0pA1 LYS 77 HA -0.04 -0.03 0.35 -0.75 4.32 3.86 1j0pA1 LYS 77 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 1j0pA1 LYS 77 HB3 -0.02 -0.01 -0.00 -0.04 1.79 1.72 1j0pA1 LYS 77 HG2 0.01 0.00 0.07 -0.04 1.46 1.51 1j0pA1 LYS 77 HG3 0.01 -0.00 0.02 -0.04 1.46 1.45 1j0pA1 LYS 77 HD2 -0.01 -0.03 -0.08 -0.04 1.69 1.53 1j0pA1 LYS 77 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.57 1j0pA1 LYS 77 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1j0pA1 LYS 77 HE3 0.00 0.00 -0.01 -0.04 2.99 2.94 1j0pA1 SER 78 H -0.10 0.04 0.19 -0.55 8.46 8.05 1j0pA1 SER 78 HA -0.18 0.32 0.84 -0.75 4.49 4.72 1j0pA1 SER 78 HB2 -0.26 -0.03 -0.30 -0.04 3.95 3.32 1j0pA1 SER 78 HB3 -0.21 0.14 0.05 -0.04 3.93 3.86 1j0pA1 CYS 79 H -0.29 0.25 0.23 -0.55 8.50 8.14 1j0pA1 CYS 79 HA -0.28 0.04 0.40 -0.75 4.58 3.98 1j0pA1 CYS 79 HB2 -0.42 0.17 0.21 -0.04 2.97 2.89 1j0pA1 CYS 79 HB3 -0.42 -0.02 0.06 -0.04 2.97 2.55 1j0pA1 VAL 80 H -0.30 0.50 0.03 -0.55 8.24 7.92 1j0pA1 VAL 80 HA -0.17 0.13 0.50 -0.75 4.13 3.84 1j0pA1 VAL 80 HB -0.11 0.08 0.13 -0.04 2.12 2.18 1j0pA1 VAL 80 HG13 0.01 -0.02 -0.03 -0.04 0.97 0.89 1j0pA1 VAL 80 HG23 -0.17 0.05 0.09 -0.04 0.95 0.88 1j0pA1 GLY 81 H -0.12 0.10 -0.42 -0.55 8.43 7.44 1j0pA1 GLY 81 HA2 -0.02 0.02 0.28 -0.51 4.01 3.77 1j0pA1 GLY 81 HA3 -0.05 0.00 0.23 -0.51 4.01 3.68 1j0pA1 CYS 82 H -0.04 0.68 -0.14 -0.55 8.50 8.45 1j0pA1 CYS 82 HA 0.03 -0.01 0.49 -0.75 4.58 4.34 1j0pA1 CYS 82 HB2 0.02 -0.02 0.04 -0.04 2.97 2.97 1j0pA1 CYS 82 HB3 0.07 0.14 0.05 -0.04 2.97 3.19 1j0pA1 HIS 83 H 0.10 0.53 -0.23 -0.55 8.41 8.26 1j0pA1 HIS 83 HA -0.01 -0.03 0.41 -0.75 4.63 4.24 1j0pA1 HIS 83 HB2 -0.02 0.10 0.18 -0.04 3.26 3.49 1j0pA1 HIS 83 HB3 -0.01 -0.08 -0.10 -0.04 3.20 2.97 1j0pA1 HIS 83 HD2 0.03 -0.12 -0.06 -0.04 6.97 6.78 1j0pA1 HIS 83 HE1 0.03 -0.06 0.01 -0.04 7.75 7.68 1j0pA1 LEU 84 H 0.06 0.68 -0.16 -0.55 8.37 8.41 1j0pA1 LEU 84 HA 0.04 -0.00 0.43 -0.75 4.35 4.06 1j0pA1 LEU 84 HB2 0.02 0.12 0.16 -0.04 1.64 1.89 1j0pA1 LEU 84 HB3 0.02 -0.07 -0.02 -0.04 1.64 1.53 1j0pA1 LEU 84 HG 0.03 0.13 0.04 -0.04 1.64 1.79 1j0pA1 LEU 84 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1j0pA1 LEU 84 HD23 0.03 -0.02 -0.00 -0.04 0.89 0.86 1j0pA1 GLU 85 H 0.03 0.47 -0.15 -0.55 8.60 8.40 1j0pA1 GLU 85 HA 0.01 -0.01 0.48 -0.75 4.29 4.01 1j0pA1 GLU 85 HB2 0.02 0.14 0.17 -0.04 2.09 2.38 1j0pA1 GLU 85 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 1j0pA1 GLU 85 HG2 0.01 -0.06 0.04 -0.04 2.34 2.28 1j0pA1 GLU 85 HG3 0.01 0.18 0.10 -0.04 2.34 2.59 1j0pA1 THR 86 H 0.02 0.51 -0.20 -0.55 8.28 8.06 1j0pA1 THR 86 HA -0.01 -0.01 0.40 -0.75 4.39 4.02 1j0pA1 THR 86 HB -0.05 0.10 0.14 -0.04 4.32 4.48 1j0pA1 THR 86 HG23 -0.08 -0.03 -0.09 -0.04 1.22 0.97 1j0pA1 ALA 87 H -0.00 0.61 -0.15 -0.55 8.40 8.32 1j0pA1 ALA 87 HA -0.03 -0.05 0.41 -0.75 4.34 3.92 1j0pA1 ALA 87 HB3 -0.00 0.01 -0.14 -0.04 1.41 1.24 1j0pA1 GLY 88 H 0.00 0.44 -0.28 -0.55 8.43 8.04 1j0pA1 GLY 88 HA2 0.00 0.06 0.29 -0.51 4.01 3.85 1j0pA1 GLY 88 HA3 -0.00 -0.05 0.36 -0.51 4.01 3.81 1j0pA1 ALA 89 H -0.00 0.12 0.19 -0.55 8.40 8.17 1j0pA1 ALA 89 HA 0.00 0.15 0.65 -0.75 4.34 4.39 1j0pA1 ALA 89 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 1j0pA1 ASP 90 H -0.00 0.62 -0.14 -0.55 8.40 8.32 1j0pA1 ASP 90 HA -0.00 0.03 0.66 -0.75 4.63 4.56 1j0pA1 ASP 90 HB2 -0.01 0.04 0.15 -0.04 2.71 2.85 1j0pA1 ASP 90 HB3 -0.01 0.29 0.28 -0.04 2.70 3.21 1j0pA1 ALA 91 H -0.00 0.23 0.23 -0.55 8.40 8.31 1j0pA1 ALA 91 HA 0.00 0.11 0.25 -0.75 4.34 3.95 1j0pA1 ALA 91 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 1j0pA1 ALA 92 H -0.00 0.09 -0.10 -0.55 8.40 7.84 1j0pA1 ALA 92 HA -0.00 0.12 0.60 -0.75 4.34 4.30 1j0pA1 ALA 92 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1j0pA1 LYS 93 H -0.01 0.10 -0.18 -0.55 8.42 7.77 1j0pA1 LYS 93 HA -0.03 0.05 0.58 -0.75 4.32 4.17 1j0pA1 LYS 93 HB2 -0.02 0.13 0.15 -0.04 1.87 2.09 1j0pA1 LYS 93 HB3 -0.04 0.04 0.03 -0.04 1.79 1.79 1j0pA1 LYS 93 HG2 -0.03 -0.13 0.01 -0.04 1.46 1.28 1j0pA1 LYS 93 HG3 -0.03 0.08 0.04 -0.04 1.46 1.51 1j0pA1 LYS 93 HD2 -0.06 0.06 -0.00 -0.04 1.69 1.65 1j0pA1 LYS 93 HD3 -0.05 -0.04 0.01 -0.04 1.68 1.57 1j0pA1 LYS 93 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.84 1j0pA1 LYS 93 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1j0pA1 LYS 94 H -0.00 0.52 -0.19 -0.55 8.42 8.20 1j0pA1 LYS 94 HA 0.01 0.06 0.39 -0.75 4.32 4.04 1j0pA1 LYS 94 HB2 0.01 0.03 0.08 -0.04 1.87 1.95 1j0pA1 LYS 94 HB3 0.02 -0.04 -0.08 -0.04 1.79 1.65 1j0pA1 LYS 94 HG2 0.01 0.01 -0.08 -0.04 1.46 1.36 1j0pA1 LYS 94 HG3 0.00 0.13 -0.28 -0.04 1.46 1.28 1j0pA1 LYS 94 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.49 1j0pA1 LYS 94 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1j0pA1 LYS 94 HE2 0.01 0.09 -0.01 -0.04 2.99 3.03 1j0pA1 LYS 94 HE3 0.01 -0.06 -0.20 -0.04 2.99 2.70 1j0pA1 LYS 95 H 0.01 0.54 -0.15 -0.55 8.42 8.26 1j0pA1 LYS 95 HA 0.03 -0.00 0.51 -0.75 4.32 4.10 1j0pA1 LYS 95 HB2 0.01 -0.03 0.14 -0.04 1.87 1.95 1j0pA1 LYS 95 HB3 0.01 0.09 0.24 -0.04 1.79 2.09 1j0pA1 LYS 95 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 1j0pA1 LYS 95 HG3 0.02 0.06 -0.19 -0.04 1.46 1.31 1j0pA1 LYS 95 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 1j0pA1 LYS 95 HD3 0.02 -0.08 0.05 -0.04 1.68 1.63 1j0pA1 LYS 95 HE2 0.02 -0.09 0.02 -0.04 2.99 2.89 1j0pA1 LYS 95 HE3 0.02 0.09 0.04 -0.04 2.99 3.11 1j0pA1 GLU 96 H 0.00 0.56 -0.02 -0.55 8.60 8.59 1j0pA1 GLU 96 HA 0.01 0.03 0.47 -0.75 4.29 4.05 1j0pA1 GLU 96 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 1j0pA1 GLU 96 HB3 -0.02 0.04 0.16 -0.04 1.99 2.12 1j0pA1 GLU 96 HG2 -0.03 -0.03 -0.11 -0.04 2.34 2.13 1j0pA1 GLU 96 HG3 -0.02 -0.02 0.04 -0.04 2.34 2.30 1j0pA1 LEU 97 H 0.00 0.59 -0.18 -0.55 8.37 8.24 1j0pA1 LEU 97 HA 0.05 0.07 0.73 -0.75 4.35 4.45 1j0pA1 LEU 97 HB2 -0.03 0.16 0.05 -0.04 1.64 1.78 1j0pA1 LEU 97 HB3 -0.20 -0.05 0.07 -0.04 1.64 1.42 1j0pA1 LEU 97 HG -0.09 -0.04 0.01 -0.04 1.64 1.48 1j0pA1 LEU 97 HD13 -0.19 -0.01 -0.04 -0.04 0.93 0.65 1j0pA1 LEU 97 HD23 -0.24 -0.00 -0.09 -0.04 0.89 0.52 1j0pA1 THR 98 H 0.05 0.45 -0.03 -0.55 8.28 8.20 1j0pA1 THR 98 HA 0.08 0.16 0.92 -0.75 4.39 4.80 1j0pA1 THR 98 HB 0.05 -0.06 0.11 -0.04 4.32 4.38 1j0pA1 THR 98 HG23 0.08 -0.01 -0.30 -0.04 1.22 0.94 1j0pA1 GLY 99 H 0.06 0.27 0.04 -0.55 8.43 8.25 1j0pA1 GLY 99 HA2 0.06 -0.06 0.39 -0.51 4.01 3.89 1j0pA1 GLY 99 HA3 0.06 0.15 0.34 -0.51 4.01 4.05 1j0pA1 CYS 100 H 0.07 0.07 0.20 -0.55 8.50 8.29 1j0pA1 CYS 100 HA 0.18 0.14 0.41 -0.75 4.58 4.56 1j0pA1 CYS 100 HB2 0.04 -0.04 0.06 -0.04 2.97 2.99 1j0pA1 CYS 100 HB3 0.04 -0.01 0.10 -0.04 2.97 3.06 1j0pA1 LYS 101 H 0.07 0.18 -0.06 -0.55 8.42 8.05 1j0pA1 LYS 101 HA 0.09 0.24 0.65 -0.75 4.32 4.55 1j0pA1 LYS 101 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1j0pA1 LYS 101 HB3 0.02 0.04 -0.05 -0.04 1.79 1.76 1j0pA1 LYS 101 HG2 0.03 -0.09 -0.04 -0.04 1.46 1.32 1j0pA1 LYS 101 HG3 0.03 0.04 -0.27 -0.04 1.46 1.22 1j0pA1 LYS 101 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1j0pA1 LYS 101 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1j0pA1 LYS 101 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 1j0pA1 LYS 101 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.90 1j0pA1 GLY 102 H 0.06 0.21 0.18 -0.55 8.43 8.33 1j0pA1 GLY 102 HA2 0.04 -0.08 0.38 -0.51 4.01 3.84 1j0pA1 GLY 102 HA3 0.04 -0.02 0.43 -0.51 4.01 3.94 1j0pA1 SER 103 H 0.08 0.45 -0.32 -0.55 8.46 8.12 1j0pA1 SER 103 HA 0.03 0.17 0.78 -0.75 4.49 4.71 1j0pA1 SER 103 HB2 0.05 0.06 -0.01 -0.04 3.95 4.01 1j0pA1 SER 103 HB3 0.06 0.03 -0.12 -0.04 3.93 3.86 1j0pA1 LYS 104 H 0.02 0.78 0.28 -0.55 8.42 8.95 1j0pA1 LYS 104 HA 0.01 0.04 0.46 -0.75 4.32 4.08 1j0pA1 LYS 104 HB2 0.01 0.11 0.10 -0.04 1.87 2.05 1j0pA1 LYS 104 HB3 -0.00 -0.05 0.08 -0.04 1.79 1.78 1j0pA1 LYS 104 HG2 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1j0pA1 LYS 104 HG3 -0.00 0.03 0.08 -0.04 1.46 1.52 1j0pA1 LYS 104 HD2 -0.04 0.01 -0.02 -0.04 1.69 1.60 1j0pA1 LYS 104 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1j0pA1 LYS 104 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.91 1j0pA1 LYS 104 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.88 1j0pA1 CYS 105 H 0.00 0.12 -0.26 -0.55 8.50 7.82 1j0pA1 CYS 105 HA -0.09 0.12 0.81 -0.75 4.58 4.67 1j0pA1 CYS 105 HB2 -0.17 0.03 -0.03 -0.04 2.97 2.76 1j0pA1 CYS 105 HB3 -0.42 -0.00 -0.10 -0.04 2.97 2.40 1j0pA1 HIS 106 H 0.02 0.11 -0.27 -0.55 8.41 7.73 1j0pA1 HIS 106 HA 0.04 0.22 0.77 -0.75 4.63 4.91 1j0pA1 HIS 106 HB2 0.05 -0.02 -0.03 -0.04 3.26 3.22 1j0pA1 HIS 106 HB3 0.05 -0.01 0.10 -0.04 3.20 3.29 1j0pA1 HIS 106 HD2 0.09 0.06 -0.01 -0.04 6.97 7.06 1j0pA1 HIS 106 HE1 0.11 0.07 -0.03 -0.04 7.75 7.86 1j0pA1 SER 107 H 0.08 0.21 -0.18 -0.55 8.46 8.02 1j0pA1 SER 107 HA 0.05 0.23 0.31 -0.75 4.49 4.34 1j0pA1 SER 107 HB2 0.03 -0.03 -0.01 -0.04 3.95 3.90 1j0pA1 SER 107 HB3 0.03 0.12 -0.07 -0.04 3.93 3.98