============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 4 1.000 7.858 2.365 3.236 -99.200 -91.000 TYR 10 0.840 4.730 -11.211 -1.663 -99.200 -91.000 HIS 16 0.900 -12.808 -10.255 -2.308 -99.200 -91.000 PHE 19 1.000 -13.416 -9.966 3.384 -99.200 -91.000 PHE 23 1.000 -3.227 1.514 -0.823 -99.200 -91.000 PHE 39 1.000 -5.008 -3.929 -0.483 -99.200 -91.000 HIS 40 0.900 -3.455 -0.148 7.199 -99.200 -91.000 TRP 55 1.040 -5.737 -10.903 -4.363 -99.200 -91.000 TRP6 55 1.020 -5.663 -9.628 -2.448 -99.200 -91.000 TYR 58 0.840 -11.461 -4.429 -7.877 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyoA7 ALA 1 HA -0.03 -0.09 0.18 -0.75 4.34 3.65 2jyoA7 ALA 1 HB3 -0.04 -0.01 -0.03 -0.04 1.41 1.29 2jyoA7 SER 2 H -0.05 0.13 0.05 -0.55 8.46 8.04 2jyoA7 SER 2 HA -0.13 0.27 1.06 -0.75 4.49 4.94 2jyoA7 SER 2 HB2 -0.04 -0.06 0.06 -0.04 3.95 3.88 2jyoA7 SER 2 HB3 -0.06 0.21 0.13 -0.04 3.93 4.16 2jyoA7 ASN 3 H -0.29 0.49 0.26 -0.55 8.53 8.44 2jyoA7 ASN 3 HA -0.11 0.05 0.54 -0.75 4.76 4.49 2jyoA7 ASN 3 HB2 -0.63 -0.04 0.24 -0.04 2.88 2.40 2jyoA7 ASN 3 HB3 -0.18 -0.03 0.05 -0.04 2.79 2.60 2jyoA7 ASN 3 HD21 -0.23 -0.06 0.08 -0.04 7.03 6.79 2jyoA7 ASN 3 HD22 -0.11 0.01 0.03 -0.04 7.74 7.63 2jyoA7 PHE 4 H -0.75 0.19 0.08 -0.55 8.34 7.30 2jyoA7 PHE 4 HA -0.01 0.25 0.65 -0.75 4.62 4.75 2jyoA7 PHE 4 HB2 -0.02 -0.05 -0.01 -0.04 3.15 3.03 2jyoA7 PHE 4 HB3 -0.02 0.08 -0.06 -0.04 3.06 3.02 2jyoA7 PHE 4 HD2 -0.02 -0.00 -0.37 -0.04 7.28 6.84 2jyoA7 PHE 4 HE2 -0.03 0.09 0.00 -0.04 7.38 7.41 2jyoA7 PHE 4 HZ -0.03 -0.20 0.20 -0.04 7.32 7.25 2jyoA7 ASP 5 H 0.20 0.21 0.01 -0.55 8.40 8.27 2jyoA7 ASP 5 HA 0.17 0.12 0.78 -0.75 4.63 4.95 2jyoA7 ASP 5 HB2 0.05 0.05 0.00 -0.04 2.71 2.78 2jyoA7 ASP 5 HB3 0.06 0.06 -0.07 -0.04 2.70 2.71 2jyoA7 CYS 6 H 0.21 0.12 -0.09 -0.55 8.50 8.19 2jyoA7 CYS 6 HA -0.08 -0.03 0.31 -0.75 4.58 4.03 2jyoA7 CYS 6 HB2 0.07 -0.05 -0.20 -0.04 2.97 2.74 2jyoA7 CYS 6 HB3 0.02 0.01 -0.39 -0.04 2.97 2.57 2jyoA7 CYS 7 H -0.06 0.03 0.01 -0.55 8.50 7.94 2jyoA7 CYS 7 HA -0.02 0.05 0.35 -0.75 4.58 4.19 2jyoA7 CYS 7 HB2 -0.05 -0.01 0.07 -0.04 2.97 2.94 2jyoA7 CYS 7 HB3 0.00 -0.01 0.01 -0.04 2.97 2.92 2jyoA7 LEU 8 H -0.03 0.13 0.17 -0.55 8.37 8.10 2jyoA7 LEU 8 HA -0.04 0.06 0.21 -0.75 4.35 3.83 2jyoA7 LEU 8 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.60 2jyoA7 LEU 8 HB3 -0.05 0.00 0.06 -0.04 1.64 1.61 2jyoA7 LEU 8 HG -0.01 0.03 0.08 -0.04 1.64 1.69 2jyoA7 LEU 8 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2jyoA7 LEU 8 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 2jyoA7 GLY 9 H -0.08 0.07 -0.33 -0.55 8.43 7.54 2jyoA7 GLY 9 HA2 -0.47 0.14 0.68 -0.51 4.01 3.85 2jyoA7 GLY 9 HA3 -0.19 0.02 0.27 -0.51 4.01 3.60 2jyoA7 TYR 10 H -0.94 0.13 0.11 -0.55 8.29 7.04 2jyoA7 TYR 10 HA 0.01 0.20 0.93 -0.75 4.56 4.95 2jyoA7 TYR 10 HB2 0.04 -0.04 0.01 -0.04 3.06 3.03 2jyoA7 TYR 10 HB3 -0.01 0.08 -0.28 -0.04 2.98 2.74 2jyoA7 TYR 10 HD2 0.00 0.06 -0.08 -0.04 7.15 7.09 2jyoA7 TYR 10 HE2 -0.00 0.04 0.02 -0.04 6.85 6.87 2jyoA7 THR 11 H 0.24 0.51 0.30 -0.55 8.28 8.79 2jyoA7 THR 11 HA 0.10 0.14 0.44 -0.75 4.39 4.31 2jyoA7 THR 11 HB 0.11 0.02 0.07 -0.04 4.32 4.48 2jyoA7 THR 11 HG23 0.25 0.01 -0.03 -0.04 1.22 1.41 2jyoA7 ASP 12 H 0.08 0.18 0.10 -0.55 8.40 8.21 2jyoA7 ASP 12 HA 0.14 0.16 0.77 -0.75 4.63 4.94 2jyoA7 ASP 12 HB2 0.04 -0.00 0.22 -0.04 2.71 2.92 2jyoA7 ASP 12 HB3 0.05 0.02 0.21 -0.04 2.70 2.94 2jyoA7 ARG 13 H 0.18 0.32 -0.29 -0.55 8.46 8.11 2jyoA7 ARG 13 HA -0.11 0.26 0.90 -0.75 4.34 4.64 2jyoA7 ARG 13 HB2 0.00 -0.05 -0.13 -0.04 1.90 1.68 2jyoA7 ARG 13 HB3 -0.27 -0.04 -0.13 -0.04 1.80 1.32 2jyoA7 ARG 13 HG2 -0.18 0.01 0.00 -0.04 1.67 1.47 2jyoA7 ARG 13 HG3 -0.07 0.10 -0.19 -0.04 1.67 1.47 2jyoA7 ARG 13 HD2 -0.14 -0.02 -0.08 -0.04 3.22 2.93 2jyoA7 ARG 13 HD3 -0.12 0.06 -0.06 -0.04 3.22 3.06 2jyoA7 ILE 14 H -0.41 0.22 0.01 -0.55 8.25 7.53 2jyoA7 ILE 14 HA -2.16 0.12 0.78 -0.75 4.18 2.16 2jyoA7 ILE 14 HB -0.37 0.02 0.20 -0.04 1.89 1.70 2jyoA7 ILE 14 HG12 -0.24 -0.05 -0.31 -0.04 1.49 0.84 2jyoA7 ILE 14 HG13 -0.13 0.04 -0.01 -0.04 1.21 1.07 2jyoA7 ILE 14 HG23 -0.18 0.00 0.00 -0.04 0.93 0.71 2jyoA7 ILE 14 HD13 -0.17 0.02 0.04 -0.04 0.88 0.72 2jyoA7 LEU 15 H -2.36 0.10 -0.13 -0.55 8.37 5.42 2jyoA7 LEU 15 HA -0.30 0.14 0.64 -0.75 4.35 4.08 2jyoA7 LEU 15 HB2 0.31 -0.01 -0.01 -0.04 1.64 1.89 2jyoA7 LEU 15 HB3 0.16 0.05 0.04 -0.04 1.64 1.84 2jyoA7 LEU 15 HG 0.16 0.05 -0.03 -0.04 1.64 1.77 2jyoA7 LEU 15 HD13 -0.21 0.01 -0.07 -0.04 0.93 0.62 2jyoA7 LEU 15 HD23 0.04 -0.04 -0.13 -0.04 0.89 0.72 2jyoA7 HIS 16 H 0.32 0.14 0.17 -0.55 8.41 8.49 2jyoA7 HIS 16 HA 0.11 0.30 0.90 -0.75 4.63 5.18 2jyoA7 HIS 16 HB2 -0.27 -0.06 0.06 -0.04 3.26 2.96 2jyoA7 HIS 16 HB3 -0.07 0.01 0.18 -0.04 3.20 3.28 2jyoA7 HIS 16 HD2 0.05 0.30 -0.24 -0.04 6.97 7.04 2jyoA7 HIS 16 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.69 2jyoA7 PRO 17 HA -0.09 0.13 0.59 -0.51 4.44 4.56 2jyoA7 PRO 17 HB2 -0.06 0.10 -0.01 -0.04 2.28 2.27 2jyoA7 PRO 17 HB3 -0.10 0.09 0.12 -0.04 2.02 2.08 2jyoA7 PRO 17 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 2jyoA7 PRO 17 HG3 0.02 0.10 0.07 -0.04 2.03 2.18 2jyoA7 PRO 17 HD2 0.11 0.11 0.27 -0.04 3.68 4.13 2jyoA7 PRO 17 HD3 0.05 0.17 0.14 -0.04 3.65 3.98 2jyoA7 LYS 18 H -0.10 0.06 -0.27 -0.55 8.42 7.56 2jyoA7 LYS 18 HA -0.26 0.12 0.36 -0.75 4.32 3.79 2jyoA7 LYS 18 HB2 -0.95 -0.10 0.01 -0.04 1.87 0.79 2jyoA7 LYS 18 HB3 -1.05 0.06 -0.01 -0.04 1.79 0.75 2jyoA7 LYS 18 HG2 -0.20 0.06 0.04 -0.04 1.46 1.32 2jyoA7 LYS 18 HG3 -0.13 -0.05 0.06 -0.04 1.46 1.29 2jyoA7 LYS 18 HD2 0.33 -0.01 0.00 -0.04 1.69 1.97 2jyoA7 LYS 18 HD3 -0.17 0.03 0.00 -0.04 1.68 1.50 2jyoA7 LYS 18 HE2 -0.15 -0.01 0.01 -0.04 2.99 2.80 2jyoA7 LYS 18 HE3 0.03 0.01 0.00 -0.04 2.99 3.00 2jyoA7 PHE 19 H -0.13 0.28 -0.49 -0.55 8.34 7.46 2jyoA7 PHE 19 HA 0.01 0.24 0.88 -0.75 4.62 5.00 2jyoA7 PHE 19 HB2 -0.01 -0.02 0.03 -0.04 3.15 3.11 2jyoA7 PHE 19 HB3 -0.00 -0.06 0.15 -0.04 3.06 3.11 2jyoA7 PHE 19 HD2 -0.07 -0.12 0.02 -0.04 7.28 7.07 2jyoA7 PHE 19 HE2 -0.20 0.07 -0.01 -0.04 7.38 7.19 2jyoA7 PHE 19 HZ -0.06 0.04 -0.02 -0.04 7.32 7.23 2jyoA7 ILE 20 H 0.02 0.22 -0.19 -0.55 8.25 7.75 2jyoA7 ILE 20 HA 0.13 0.12 0.61 -0.75 4.18 4.29 2jyoA7 ILE 20 HB -0.06 -0.06 0.20 -0.04 1.89 1.93 2jyoA7 ILE 20 HG12 -0.47 -0.05 -0.17 -0.04 1.49 0.75 2jyoA7 ILE 20 HG13 0.08 0.00 -0.07 -0.04 1.21 1.19 2jyoA7 ILE 20 HG23 0.03 0.02 -0.20 -0.04 0.93 0.74 2jyoA7 ILE 20 HD13 0.15 0.06 -0.25 -0.04 0.88 0.79 2jyoA7 VAL 21 H 0.14 0.75 0.41 -0.55 8.24 8.98 2jyoA7 VAL 21 HA 0.05 0.21 0.85 -0.75 4.13 4.49 2jyoA7 VAL 21 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 2jyoA7 VAL 21 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 2jyoA7 VAL 21 HG23 0.09 0.00 -0.29 -0.04 0.95 0.70 2jyoA7 GLY 22 H 0.18 0.23 0.31 -0.55 8.43 8.61 2jyoA7 GLY 22 HA2 0.08 0.17 0.59 -0.51 4.01 4.34 2jyoA7 GLY 22 HA3 -0.05 0.04 0.31 -0.51 4.01 3.80 2jyoA7 PHE 23 H 0.17 0.29 0.17 -0.55 8.34 8.42 2jyoA7 PHE 23 HA 0.40 0.26 1.02 -0.75 4.62 5.53 2jyoA7 PHE 23 HB2 0.42 0.00 -0.06 -0.04 3.15 3.47 2jyoA7 PHE 23 HB3 0.15 0.01 -0.06 -0.04 3.06 3.13 2jyoA7 PHE 23 HD2 0.06 -0.00 -0.12 -0.04 7.28 7.18 2jyoA7 PHE 23 HE2 -0.07 0.01 -0.18 -0.04 7.38 7.10 2jyoA7 PHE 23 HZ -0.02 0.02 -0.15 -0.04 7.32 7.13 2jyoA7 THR 24 H -0.18 0.82 0.38 -0.55 8.28 8.75 2jyoA7 THR 24 HA -0.54 0.20 0.78 -0.75 4.39 4.08 2jyoA7 THR 24 HB -0.10 -0.07 0.07 -0.04 4.32 4.18 2jyoA7 THR 24 HG23 -0.19 0.01 -0.07 -0.04 1.22 0.92 2jyoA7 ARG 25 H -0.44 0.26 0.11 -0.55 8.46 7.84 2jyoA7 ARG 25 HA -0.32 0.08 1.09 -0.75 4.34 4.44 2jyoA7 ARG 25 HB2 -0.06 0.09 -0.00 -0.04 1.90 1.88 2jyoA7 ARG 25 HB3 -0.11 -0.00 -0.11 -0.04 1.80 1.53 2jyoA7 ARG 25 HG2 -0.14 -0.01 0.05 -0.04 1.67 1.53 2jyoA7 ARG 25 HG3 -0.05 -0.02 0.02 -0.04 1.67 1.58 2jyoA7 ARG 25 HD2 0.37 0.03 -0.07 -0.04 3.22 3.51 2jyoA7 ARG 25 HD3 0.10 0.02 -0.04 -0.04 3.22 3.26 2jyoA7 GLN 26 H -0.28 0.35 0.14 -0.55 8.47 8.13 2jyoA7 GLN 26 HA -0.56 0.15 0.94 -0.75 4.36 4.14 2jyoA7 GLN 26 HB2 -0.55 0.04 -0.05 -0.04 2.15 1.54 2jyoA7 GLN 26 HB3 -1.10 0.03 -0.07 -0.04 2.02 0.84 2jyoA7 GLN 26 HG2 -0.18 -0.08 0.23 -0.04 2.40 2.33 2jyoA7 GLN 26 HG3 -0.18 -0.15 0.01 -0.04 2.39 2.04 2jyoA7 GLN 26 HE21 -0.21 0.05 -0.05 -0.04 6.97 6.72 2jyoA7 GLN 26 HE22 -0.20 0.07 -0.14 -0.04 7.69 7.38 2jyoA7 LEU 27 H 0.33 0.15 0.20 -0.55 8.37 8.51 2jyoA7 LEU 27 HA 0.05 0.21 0.80 -0.75 4.35 4.64 2jyoA7 LEU 27 HB2 0.12 -0.06 0.07 -0.04 1.64 1.73 2jyoA7 LEU 27 HB3 0.06 0.04 0.04 -0.04 1.64 1.73 2jyoA7 LEU 27 HG 0.06 0.05 -0.13 -0.04 1.64 1.57 2jyoA7 LEU 27 HD13 0.05 0.02 -0.03 -0.04 0.93 0.92 2jyoA7 LEU 27 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 2jyoA7 ALA 28 H 0.05 0.15 0.02 -0.55 8.40 8.07 2jyoA7 ALA 28 HA 0.07 0.46 0.35 -0.75 4.34 4.46 2jyoA7 ALA 28 HB3 0.03 -0.02 -0.10 -0.04 1.41 1.28 2jyoA7 ASN 29 H 0.07 0.15 -1.06 -0.55 8.53 7.15 2jyoA7 ASN 29 HA 0.00 0.26 0.84 -0.75 4.76 5.12 2jyoA7 ASN 29 HB2 0.03 -0.07 -0.03 -0.04 2.88 2.77 2jyoA7 ASN 29 HB3 0.00 0.04 -0.02 -0.04 2.79 2.77 2jyoA7 ASN 29 HD21 0.01 0.01 -0.05 -0.04 7.03 6.96 2jyoA7 ASN 29 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 2jyoA7 GLU 30 H -0.01 0.17 0.09 -0.55 8.60 8.31 2jyoA7 GLU 30 HA -0.15 0.28 0.64 -0.75 4.29 4.30 2jyoA7 GLU 30 HB2 -0.74 -0.04 0.21 -0.04 2.09 1.48 2jyoA7 GLU 30 HB3 -0.55 -0.05 0.28 -0.04 1.99 1.63 2jyoA7 GLU 30 HG2 -0.10 0.11 -0.06 -0.04 2.34 2.25 2jyoA7 GLU 30 HG3 -0.01 -0.09 -0.00 -0.04 2.34 2.20 2jyoA7 GLY 31 H -0.07 0.23 -0.58 -0.55 8.43 7.47 2jyoA7 GLY 31 HA2 -0.06 0.19 0.27 -0.51 4.01 3.90 2jyoA7 GLY 31 HA3 -0.11 0.11 1.01 -0.51 4.01 4.51 2jyoA7 CYS 32 H 0.03 0.08 -0.09 -0.55 8.50 7.98 2jyoA7 CYS 32 HA 0.03 0.07 0.52 -0.75 4.58 4.45 2jyoA7 CYS 32 HB2 0.08 0.13 -0.07 -0.04 2.97 3.07 2jyoA7 CYS 32 HB3 0.09 -0.02 0.10 -0.04 2.97 3.10 2jyoA7 ASP 33 H 0.02 0.11 0.19 -0.55 8.40 8.18 2jyoA7 ASP 33 HA 0.02 0.22 0.65 -0.75 4.63 4.76 2jyoA7 ASP 33 HB2 0.02 -0.02 -0.05 -0.04 2.71 2.62 2jyoA7 ASP 33 HB3 0.01 0.04 0.12 -0.04 2.70 2.83 2jyoA7 ILE 34 H 0.04 -0.08 -0.14 -0.55 8.25 7.52 2jyoA7 ILE 34 HA 0.04 0.21 0.78 -0.75 4.18 4.46 2jyoA7 ILE 34 HB 0.06 0.04 0.05 -0.04 1.89 2.00 2jyoA7 ILE 34 HG12 0.04 -0.13 -0.18 -0.04 1.49 1.18 2jyoA7 ILE 34 HG13 0.05 -0.03 -0.66 -0.04 1.21 0.52 2jyoA7 ILE 34 HG23 0.02 0.00 -0.06 -0.04 0.93 0.86 2jyoA7 ILE 34 HD13 0.01 0.05 -0.36 -0.04 0.88 0.54 2jyoA7 ASN 35 H 0.06 0.26 0.11 -0.55 8.53 8.41 2jyoA7 ASN 35 HA 0.03 0.10 0.51 -0.75 4.76 4.65 2jyoA7 ASN 35 HB2 -0.00 0.21 0.19 -0.04 2.88 3.24 2jyoA7 ASN 35 HB3 0.03 -0.14 -0.11 -0.04 2.79 2.53 2jyoA7 ASN 35 HD21 0.02 0.02 -0.14 -0.04 7.03 6.89 2jyoA7 ASN 35 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 2jyoA7 ALA 36 H -0.06 0.41 0.24 -0.55 8.40 8.44 2jyoA7 ALA 36 HA -0.04 0.20 0.67 -0.75 4.34 4.41 2jyoA7 ALA 36 HB3 0.01 0.00 -0.03 -0.04 1.41 1.35 2jyoA7 ILE 37 H -0.14 0.58 0.21 -0.55 8.25 8.35 2jyoA7 ILE 37 HA -0.24 0.13 1.05 -0.75 4.18 4.37 2jyoA7 ILE 37 HB -0.47 -0.11 0.05 -0.04 1.89 1.32 2jyoA7 ILE 37 HG12 -0.20 -0.02 -0.45 -0.04 1.49 0.78 2jyoA7 ILE 37 HG13 -0.24 -0.01 -0.18 -0.04 1.21 0.74 2jyoA7 ILE 37 HG23 -0.67 -0.00 -0.15 -0.04 0.93 0.07 2jyoA7 ILE 37 HD13 -0.03 0.05 -0.10 -0.04 0.88 0.76 2jyoA7 ILE 38 H -0.32 0.87 0.33 -0.55 8.25 8.58 2jyoA7 ILE 38 HA -0.19 0.33 1.00 -0.75 4.18 4.57 2jyoA7 ILE 38 HB -0.23 -0.07 0.20 -0.04 1.89 1.74 2jyoA7 ILE 38 HG12 -0.19 0.05 -0.16 -0.04 1.49 1.15 2jyoA7 ILE 38 HG13 -0.24 -0.09 -0.22 -0.04 1.21 0.62 2jyoA7 ILE 38 HG23 -0.59 -0.01 -0.24 -0.04 0.93 0.05 2jyoA7 ILE 38 HD13 -0.19 0.00 -0.11 -0.04 0.88 0.54 2jyoA7 PHE 39 H -0.01 0.57 0.20 -0.55 8.34 8.54 2jyoA7 PHE 39 HA 0.24 0.23 1.08 -0.75 4.62 5.42 2jyoA7 PHE 39 HB2 0.19 -0.05 0.16 -0.04 3.15 3.41 2jyoA7 PHE 39 HB3 0.21 0.02 -0.03 -0.04 3.06 3.22 2jyoA7 PHE 39 HD2 0.35 0.03 0.00 -0.04 7.28 7.62 2jyoA7 PHE 39 HE2 -0.14 -0.00 -0.11 -0.04 7.38 7.08 2jyoA7 PHE 39 HZ -0.10 -0.01 -0.08 -0.04 7.32 7.09 2jyoA7 HIS 40 H 0.50 0.81 0.23 -0.55 8.41 9.41 2jyoA7 HIS 40 HA 0.11 0.07 0.62 -0.75 4.63 4.68 2jyoA7 HIS 40 HB2 0.10 -0.10 0.10 -0.04 3.26 3.33 2jyoA7 HIS 40 HB3 0.07 0.08 -0.10 -0.04 3.20 3.20 2jyoA7 HIS 40 HD2 0.11 0.12 -0.54 -0.04 6.97 6.61 2jyoA7 HIS 40 HE1 -0.02 0.02 -0.10 -0.04 7.75 7.60 2jyoA7 THR 41 H 0.13 0.63 0.31 -0.55 8.28 8.79 2jyoA7 THR 41 HA 0.16 0.43 0.76 -0.75 4.39 4.97 2jyoA7 THR 41 HB 0.09 -0.06 0.22 -0.04 4.32 4.53 2jyoA7 THR 41 HG23 0.10 0.03 0.04 -0.04 1.22 1.35 2jyoA7 LYS 42 H 0.12 0.54 0.27 -0.55 8.42 8.81 2jyoA7 LYS 42 HA 0.07 0.13 0.50 -0.75 4.32 4.28 2jyoA7 LYS 42 HB2 0.08 0.08 0.05 -0.04 1.87 2.04 2jyoA7 LYS 42 HB3 0.09 -0.01 0.04 -0.04 1.79 1.87 2jyoA7 LYS 42 HG2 0.05 -0.01 0.14 -0.04 1.46 1.59 2jyoA7 LYS 42 HG3 0.05 0.02 0.07 -0.04 1.46 1.56 2jyoA7 LYS 42 HD2 0.04 0.06 0.00 -0.04 1.69 1.75 2jyoA7 LYS 42 HD3 0.05 -0.02 0.01 -0.04 1.68 1.69 2jyoA7 LYS 42 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2jyoA7 LYS 42 HE3 0.02 0.00 0.01 -0.04 2.99 2.99 2jyoA7 LYS 43 H 0.07 -0.03 -0.58 -0.55 8.42 7.32 2jyoA7 LYS 43 HA 0.03 0.25 0.74 -0.75 4.32 4.60 2jyoA7 LYS 43 HB2 0.02 -0.07 0.05 -0.04 1.87 1.82 2jyoA7 LYS 43 HB3 0.01 0.05 0.14 -0.04 1.79 1.95 2jyoA7 LYS 43 HG2 0.02 0.09 -0.03 -0.04 1.46 1.49 2jyoA7 LYS 43 HG3 0.03 -0.06 -0.03 -0.04 1.46 1.36 2jyoA7 LYS 43 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.58 2jyoA7 LYS 43 HD3 -0.02 0.03 0.02 -0.04 1.68 1.67 2jyoA7 LYS 43 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 2jyoA7 LYS 43 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.87 2jyoA7 LYS 44 H 0.06 0.39 -0.46 -0.55 8.42 7.86 2jyoA7 LYS 44 HA 0.07 0.07 0.20 -0.75 4.32 3.92 2jyoA7 LYS 44 HB2 0.03 0.21 0.18 -0.04 1.87 2.25 2jyoA7 LYS 44 HB3 0.04 -0.05 0.14 -0.04 1.79 1.88 2jyoA7 LYS 44 HG2 0.04 0.00 -0.09 -0.04 1.46 1.37 2jyoA7 LYS 44 HG3 0.04 -0.02 -0.55 -0.04 1.46 0.89 2jyoA7 LYS 44 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2jyoA7 LYS 44 HD3 0.02 -0.00 -0.07 -0.04 1.68 1.59 2jyoA7 LYS 44 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 2jyoA7 LYS 44 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.89 2jyoA7 LEU 45 H 0.05 -0.06 -0.50 -0.55 8.37 7.31 2jyoA7 LEU 45 HA 0.02 0.18 0.70 -0.75 4.35 4.50 2jyoA7 LEU 45 HB2 0.02 -0.11 0.05 -0.04 1.64 1.56 2jyoA7 LEU 45 HB3 0.01 0.04 -0.09 -0.04 1.64 1.56 2jyoA7 LEU 45 HG 0.02 0.15 -0.19 -0.04 1.64 1.57 2jyoA7 LEU 45 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 2jyoA7 LEU 45 HD23 0.01 0.03 -0.10 -0.04 0.89 0.79 2jyoA7 SER 46 H -0.00 0.24 0.12 -0.55 8.46 8.26 2jyoA7 SER 46 HA -0.12 0.08 0.64 -0.75 4.49 4.34 2jyoA7 SER 46 HB2 -0.19 -0.01 -0.06 -0.04 3.95 3.65 2jyoA7 SER 46 HB3 -0.24 0.03 -0.02 -0.04 3.93 3.65 2jyoA7 VAL 47 H 0.03 0.76 0.31 -0.55 8.24 8.79 2jyoA7 VAL 47 HA 0.04 0.07 0.59 -0.75 4.13 4.08 2jyoA7 VAL 47 HB 0.23 0.05 0.21 -0.04 2.12 2.56 2jyoA7 VAL 47 HG13 0.19 -0.03 -0.21 -0.04 0.97 0.88 2jyoA7 VAL 47 HG23 0.08 0.03 -0.02 -0.04 0.95 1.00 2jyoA7 CYS 48 H 0.05 0.17 0.17 -0.55 8.50 8.34 2jyoA7 CYS 48 HA -0.03 0.25 0.85 -0.75 4.58 4.90 2jyoA7 CYS 48 HB2 0.07 -0.04 0.36 -0.04 2.97 3.31 2jyoA7 CYS 48 HB3 0.06 0.03 0.08 -0.04 2.97 3.09 2jyoA7 ALA 49 H -0.08 0.86 0.46 -0.55 8.40 9.10 2jyoA7 ALA 49 HA 0.18 -0.03 0.59 -0.75 4.34 4.32 2jyoA7 ALA 49 HB3 -0.28 -0.02 0.09 -0.04 1.41 1.15 2jyoA7 ASN 50 H -0.11 0.06 0.26 -0.55 8.53 8.18 2jyoA7 ASN 50 HA -0.62 0.21 0.53 -0.75 4.76 4.13 2jyoA7 ASN 50 HB2 -0.29 -0.24 0.14 -0.04 2.88 2.44 2jyoA7 ASN 50 HB3 -0.81 0.10 0.15 -0.04 2.79 2.19 2jyoA7 ASN 50 HD21 0.26 0.30 0.24 -0.04 7.03 7.78 2jyoA7 ASN 50 HD22 0.09 -0.17 0.13 -0.04 7.74 7.75 2jyoA7 PRO 51 HA -0.22 0.15 0.63 -0.51 4.44 4.49 2jyoA7 PRO 51 HB2 -0.13 0.02 0.21 -0.04 2.28 2.34 2jyoA7 PRO 51 HB3 -0.13 0.03 0.04 -0.04 2.02 1.92 2jyoA7 PRO 51 HG2 -0.11 0.02 0.12 -0.04 2.03 2.02 2jyoA7 PRO 51 HG3 -0.12 0.24 0.07 -0.04 2.03 2.19 2jyoA7 PRO 51 HD2 -0.98 0.07 0.14 -0.04 3.68 2.87 2jyoA7 PRO 51 HD3 -0.75 0.15 0.28 -0.04 3.65 3.29 2jyoA7 LYS 52 H -0.29 0.05 -0.65 -0.55 8.42 6.98 2jyoA7 LYS 52 HA -0.10 0.27 0.88 -0.75 4.32 4.61 2jyoA7 LYS 52 HB2 -0.12 -0.21 0.16 -0.04 1.87 1.65 2jyoA7 LYS 52 HB3 -0.05 0.05 0.02 -0.04 1.79 1.76 2jyoA7 LYS 52 HG2 -0.08 0.12 -0.11 -0.04 1.46 1.35 2jyoA7 LYS 52 HG3 -0.28 -0.08 -0.33 -0.04 1.46 0.73 2jyoA7 LYS 52 HD2 -0.03 -0.04 0.00 -0.04 1.69 1.58 2jyoA7 LYS 52 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2jyoA7 LYS 52 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 2jyoA7 LYS 52 HE3 0.19 0.01 -0.00 -0.04 2.99 3.14 2jyoA7 GLN 53 H -0.09 0.09 0.12 -0.55 8.47 8.04 2jyoA7 GLN 53 HA 0.03 0.08 0.45 -0.75 4.36 4.16 2jyoA7 GLN 53 HB2 0.11 -0.14 0.06 -0.04 2.15 2.14 2jyoA7 GLN 53 HB3 0.23 0.12 0.18 -0.04 2.02 2.51 2jyoA7 GLN 53 HG2 0.43 0.17 0.16 -0.04 2.40 3.12 2jyoA7 GLN 53 HG3 0.01 0.02 0.20 -0.04 2.39 2.58 2jyoA7 GLN 53 HE21 -0.44 0.15 0.13 -0.04 6.97 6.77 2jyoA7 GLN 53 HE22 -1.02 0.08 0.14 -0.04 7.69 6.85 2jyoA7 THR 54 H 0.07 0.19 0.22 -0.55 8.28 8.21 2jyoA7 THR 54 HA -0.03 0.16 0.34 -0.75 4.39 4.11 2jyoA7 THR 54 HB 0.06 0.03 0.04 -0.04 4.32 4.41 2jyoA7 THR 54 HG23 0.02 0.04 0.05 -0.04 1.22 1.28 2jyoA7 TRP 55 H 0.25 0.08 -0.18 -0.55 7.97 7.57 2jyoA7 TRP 55 HA 0.15 0.14 0.54 -0.75 4.62 4.69 2jyoA7 TRP 55 HB2 0.20 0.14 0.10 -0.04 3.23 3.63 2jyoA7 TRP 55 HB3 0.11 0.02 0.12 -0.04 3.23 3.44 2jyoA7 TRP 55 HD1 0.07 -0.06 0.08 -0.04 7.22 7.27 2jyoA7 TRP 55 HE1 0.06 0.10 0.19 -0.04 10.20 10.51 2jyoA7 TRP 55 HE3 0.19 0.09 -0.21 -0.04 7.59 7.62 2jyoA7 TRP 55 HZ2 0.10 0.05 0.05 -0.04 7.44 7.60 2jyoA7 TRP 55 HZ3 0.17 0.00 -0.18 -0.04 7.13 7.08 2jyoA7 TRP 55 HH2 0.27 0.02 -0.03 -0.04 7.19 7.41 2jyoA7 VAL 56 H -0.92 0.20 -0.31 -0.55 8.24 6.66 2jyoA7 VAL 56 HA -0.29 0.06 0.55 -0.75 4.13 3.70 2jyoA7 VAL 56 HB -0.80 0.12 0.12 -0.04 2.12 1.51 2jyoA7 VAL 56 HG13 -0.25 0.09 -0.18 -0.04 0.97 0.59 2jyoA7 VAL 56 HG23 -0.94 0.00 0.03 -0.04 0.95 0.00 2jyoA7 LYS 57 H -0.17 0.24 -0.13 -0.55 8.42 7.81 2jyoA7 LYS 57 HA -0.06 0.04 0.24 -0.75 4.32 3.79 2jyoA7 LYS 57 HB2 0.00 0.06 0.12 -0.04 1.87 2.01 2jyoA7 LYS 57 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 2jyoA7 LYS 57 HG2 -0.07 0.00 -0.06 -0.04 1.46 1.30 2jyoA7 LYS 57 HG3 -0.10 0.11 -0.08 -0.04 1.46 1.35 2jyoA7 LYS 57 HD2 -0.02 -0.09 -0.02 -0.04 1.69 1.52 2jyoA7 LYS 57 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2jyoA7 LYS 57 HE2 -0.07 0.47 -0.05 -0.04 2.99 3.31 2jyoA7 LYS 57 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.83 2jyoA7 TYR 58 H 0.14 0.42 -0.46 -0.55 8.29 7.84 2jyoA7 TYR 58 HA -0.01 0.07 0.48 -0.75 4.56 4.35 2jyoA7 TYR 58 HB2 0.03 -0.01 0.08 -0.04 3.06 3.12 2jyoA7 TYR 58 HB3 0.08 0.08 0.18 -0.04 2.98 3.28 2jyoA7 TYR 58 HD2 0.03 0.03 0.03 -0.04 7.15 7.20 2jyoA7 TYR 58 HE2 -0.04 -0.02 -0.01 -0.04 6.85 6.74 2jyoA7 ILE 59 H 0.06 0.46 -0.05 -0.55 8.25 8.16 2jyoA7 ILE 59 HA -0.53 0.04 0.32 -0.75 4.18 3.26 2jyoA7 ILE 59 HB -0.05 0.01 0.12 -0.04 1.89 1.93 2jyoA7 ILE 59 HG12 -0.04 -0.08 0.03 -0.04 1.49 1.36 2jyoA7 ILE 59 HG13 0.26 0.25 0.19 -0.04 1.21 1.87 2jyoA7 ILE 59 HG23 -0.55 -0.02 -0.15 -0.04 0.93 0.18 2jyoA7 ILE 59 HD13 0.27 0.01 -0.17 -0.04 0.88 0.95 2jyoA7 VAL 60 H 0.02 0.87 -0.05 -0.55 8.24 8.52 2jyoA7 VAL 60 HA -0.33 0.02 0.28 -0.75 4.13 3.34 2jyoA7 VAL 60 HB 0.04 -0.05 -0.02 -0.04 2.12 2.05 2jyoA7 VAL 60 HG13 -0.05 0.10 -0.21 -0.04 0.97 0.77 2jyoA7 VAL 60 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.80 2jyoA7 ARG 61 H -0.10 0.34 -0.45 -0.55 8.46 7.70 2jyoA7 ARG 61 HA -0.07 0.07 0.46 -0.75 4.34 4.05 2jyoA7 ARG 61 HB2 -0.03 0.06 0.14 -0.04 1.90 2.03 2jyoA7 ARG 61 HB3 -0.05 0.12 0.15 -0.04 1.80 1.98 2jyoA7 ARG 61 HG2 -0.03 -0.05 0.04 -0.04 1.67 1.59 2jyoA7 ARG 61 HG3 -0.01 -0.03 -0.00 -0.04 1.67 1.59 2jyoA7 ARG 61 HD2 -0.05 0.01 -0.50 -0.04 3.22 2.63 2jyoA7 ARG 61 HD3 -0.01 -0.06 -0.08 -0.04 3.22 3.03 2jyoA7 LEU 62 H -0.23 0.36 -0.34 -0.55 8.37 7.61 2jyoA7 LEU 62 HA -0.13 0.02 0.41 -0.75 4.35 3.90 2jyoA7 LEU 62 HB2 -0.39 0.04 0.11 -0.04 1.64 1.35 2jyoA7 LEU 62 HB3 -0.34 0.13 0.15 -0.04 1.64 1.55 2jyoA7 LEU 62 HG -0.15 0.02 -0.11 -0.04 1.64 1.36 2jyoA7 LEU 62 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 2jyoA7 LEU 62 HD23 -0.23 -0.02 -0.02 -0.04 0.89 0.58 2jyoA7 LEU 63 H -0.27 0.38 -0.18 -0.55 8.37 7.76 2jyoA7 LEU 63 HA -0.15 0.09 0.52 -0.75 4.35 4.05 2jyoA7 LEU 63 HB2 -0.85 -0.02 0.06 -0.04 1.64 0.78 2jyoA7 LEU 63 HB3 -0.53 -0.03 -0.03 -0.04 1.64 1.01 2jyoA7 LEU 63 HG -0.27 0.16 -0.01 -0.04 1.64 1.48 2jyoA7 LEU 63 HD13 -0.07 -0.05 -0.17 -0.04 0.93 0.60 2jyoA7 LEU 63 HD23 -0.08 0.00 -0.09 -0.04 0.89 0.68 2jyoA7 SER 64 H -0.23 0.62 -0.18 -0.55 8.46 8.12 2jyoA7 SER 64 HA 0.03 0.14 0.71 -0.75 4.49 4.61 2jyoA7 SER 64 HB2 0.05 -0.09 0.04 -0.04 3.95 3.91 2jyoA7 SER 64 HB3 -0.03 0.06 0.16 -0.04 3.93 4.08 2jyoA7 LYS 65 H -0.04 0.34 -0.74 -0.55 8.42 7.43 2jyoA7 LYS 65 HA -0.03 0.12 0.32 -0.75 4.32 3.97 2jyoA7 LYS 65 HB2 -0.02 -0.20 0.07 -0.04 1.87 1.68 2jyoA7 LYS 65 HB3 -0.04 0.23 0.09 -0.04 1.79 2.02 2jyoA7 LYS 65 HG2 -0.01 0.10 0.08 -0.04 1.46 1.59 2jyoA7 LYS 65 HG3 -0.00 0.03 0.18 -0.04 1.46 1.62 2jyoA7 LYS 65 HD2 -0.01 -0.09 0.06 -0.04 1.69 1.61 2jyoA7 LYS 65 HD3 -0.02 0.07 0.08 -0.04 1.68 1.76 2jyoA7 LYS 65 HE2 0.00 0.02 0.07 -0.04 2.99 3.05 2jyoA7 LYS 65 HE3 0.00 0.06 0.07 -0.04 2.99 3.08 2jyoA7 LYS 66 H -0.01 0.27 0.32 -0.55 8.42 8.44 2jyoA7 LYS 66 HA 0.00 0.17 0.68 -0.75 4.32 4.43 2jyoA7 LYS 66 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.91 2jyoA7 LYS 66 HB3 0.00 -0.04 0.13 -0.04 1.79 1.84 2jyoA7 LYS 66 HG2 0.01 -0.01 0.01 -0.04 1.46 1.43 2jyoA7 LYS 66 HG3 0.00 0.26 0.09 -0.04 1.46 1.77 2jyoA7 LYS 66 HD2 0.00 -0.02 0.03 -0.04 1.69 1.66 2jyoA7 LYS 66 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 2jyoA7 LYS 66 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 2jyoA7 LYS 66 HE3 0.01 0.04 0.00 -0.04 2.99 3.01 2jyoA7 VAL 67 H -0.01 0.07 -0.24 -0.55 8.24 7.51 2jyoA7 VAL 67 HA -0.00 0.17 0.55 -0.75 4.13 4.09 2jyoA7 VAL 67 HB -0.01 -0.01 0.01 -0.04 2.12 2.08 2jyoA7 VAL 67 HG13 -0.01 0.01 -0.10 -0.04 0.97 0.82 2jyoA7 VAL 67 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.96 2jyoA7 LYS 68 H -0.00 0.22 -0.42 -0.55 8.42 7.66 2jyoA7 LYS 68 HA -0.00 0.09 0.94 -0.75 4.32 4.59 2jyoA7 LYS 68 HB2 -0.01 0.01 -0.17 -0.04 1.87 1.67 2jyoA7 LYS 68 HB3 -0.01 0.02 0.05 -0.04 1.79 1.82 2jyoA7 LYS 68 HG2 -0.00 -0.01 -0.06 -0.04 1.46 1.35 2jyoA7 LYS 68 HG3 -0.00 0.06 -0.21 -0.04 1.46 1.26 2jyoA7 LYS 68 HD2 -0.00 0.08 -0.17 -0.04 1.69 1.55 2jyoA7 LYS 68 HD3 -0.00 -0.13 -0.21 -0.04 1.68 1.30 2jyoA7 LYS 68 HE2 -0.00 0.06 0.01 -0.04 2.99 3.01 2jyoA7 LYS 68 HE3 -0.00 0.00 -0.05 -0.04 2.99 2.90 2jyoA7 ASN 69 H 0.00 0.00 0.02 -0.55 8.53 8.01 2jyoA7 ASN 69 HA 0.00 0.24 0.62 -0.75 4.76 4.87 2jyoA7 ASN 69 HB2 0.00 0.10 -0.06 -0.04 2.88 2.88 2jyoA7 ASN 69 HB3 0.00 -0.10 0.05 -0.04 2.79 2.70 2jyoA7 ASN 69 HD21 0.00 -0.03 -0.06 -0.04 7.03 6.91 2jyoA7 ASN 69 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 2jyoA7 MET 70 H 0.00 0.03 0.06 -0.55 8.47 8.02 2jyoA7 MET 70 HA 0.00 0.21 0.47 -0.75 4.52 4.45 2jyoA7 MET 70 HB2 0.00 0.02 0.04 -0.04 2.15 2.18 2jyoA7 MET 70 HB3 0.00 0.01 0.10 -0.04 2.03 2.10 2jyoA7 MET 70 HG2 0.00 0.00 0.03 -0.04 2.63 2.63 2jyoA7 MET 70 HG3 0.00 0.01 0.05 -0.04 2.56 2.58 2jyoA7 MET 70 HE3 0.00 -0.00 -0.01 -0.04 2.10 2.05