============================================================================= 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 6.807 2.458 3.197 -99.200 -91.000 TYR 10 0.840 5.579 -9.589 -0.711 -99.200 -91.000 HIS 16 0.900 -13.112 -10.429 -1.858 -99.200 -91.000 PHE 19 1.000 -14.250 -9.570 4.209 -99.200 -91.000 PHE 23 1.000 -3.272 1.475 -1.220 -99.200 -91.000 PHE 39 1.000 -4.821 -4.178 -0.664 -99.200 -91.000 HIS 40 0.900 -3.003 -0.138 6.784 -99.200 -91.000 TRP 55 1.040 -5.784 -10.942 -4.346 -99.200 -91.000 TRP6 55 1.020 -5.836 -9.745 -2.375 -99.200 -91.000 TYR 58 0.840 -11.500 -4.570 -7.985 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jyoA14 ALA 1 HA -0.06 -0.04 0.24 -0.75 4.34 3.72 2jyoA14 ALA 1 HB3 -0.05 -0.03 -0.01 -0.04 1.41 1.29 2jyoA14 SER 2 H -0.08 0.04 0.10 -0.55 8.46 7.98 2jyoA14 SER 2 HA -0.25 0.11 0.70 -0.75 4.49 4.29 2jyoA14 SER 2 HB2 -0.11 0.04 0.08 -0.04 3.95 3.92 2jyoA14 SER 2 HB3 -0.12 0.10 0.29 -0.04 3.93 4.16 2jyoA14 ASN 3 H -0.23 0.37 0.30 -0.55 8.53 8.42 2jyoA14 ASN 3 HA -0.03 0.08 0.70 -0.75 4.76 4.75 2jyoA14 ASN 3 HB2 -0.04 0.05 0.12 -0.04 2.88 2.97 2jyoA14 ASN 3 HB3 -0.07 -0.07 0.14 -0.04 2.79 2.75 2jyoA14 ASN 3 HD21 0.16 -0.01 -0.03 -0.04 7.03 7.11 2jyoA14 ASN 3 HD22 0.09 -0.02 -0.04 -0.04 7.74 7.73 2jyoA14 PHE 4 H -0.53 0.10 0.06 -0.55 8.34 7.42 2jyoA14 PHE 4 HA -0.02 0.21 0.48 -0.75 4.62 4.53 2jyoA14 PHE 4 HB2 -0.04 -0.13 0.08 -0.04 3.15 3.02 2jyoA14 PHE 4 HB3 -0.03 0.06 -0.05 -0.04 3.06 3.00 2jyoA14 PHE 4 HD2 -0.04 -0.03 -0.25 -0.04 7.28 6.91 2jyoA14 PHE 4 HE2 -0.05 -0.04 0.07 -0.04 7.38 7.32 2jyoA14 PHE 4 HZ -0.05 0.04 0.18 -0.04 7.32 7.45 2jyoA14 ASP 5 H 0.31 0.12 -0.00 -0.55 8.40 8.28 2jyoA14 ASP 5 HA -0.04 0.16 0.72 -0.75 4.63 4.72 2jyoA14 ASP 5 HB2 0.02 -0.03 -0.04 -0.04 2.71 2.62 2jyoA14 ASP 5 HB3 0.00 0.17 -0.15 -0.04 2.70 2.68 2jyoA14 CYS 6 H 0.07 0.22 0.12 -0.55 8.50 8.37 2jyoA14 CYS 6 HA 0.04 0.12 0.55 -0.75 4.58 4.54 2jyoA14 CYS 6 HB2 -0.03 -0.15 -0.07 -0.04 2.97 2.68 2jyoA14 CYS 6 HB3 0.04 0.35 -0.14 -0.04 2.97 3.17 2jyoA14 CYS 7 H -0.17 0.13 -0.03 -0.55 8.50 7.87 2jyoA14 CYS 7 HA -0.11 0.24 0.91 -0.75 4.58 4.86 2jyoA14 CYS 7 HB2 -0.26 0.02 -0.10 -0.04 2.97 2.59 2jyoA14 CYS 7 HB3 -0.44 0.00 -0.14 -0.04 2.97 2.34 2jyoA14 LEU 8 H -0.08 0.16 0.13 -0.55 8.37 8.04 2jyoA14 LEU 8 HA -0.03 0.13 0.52 -0.75 4.35 4.22 2jyoA14 LEU 8 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 2jyoA14 LEU 8 HB3 -0.01 0.04 0.07 -0.04 1.64 1.69 2jyoA14 LEU 8 HG -0.03 -0.03 0.05 -0.04 1.64 1.58 2jyoA14 LEU 8 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2jyoA14 LEU 8 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 2jyoA14 GLY 9 H -0.09 0.06 -0.09 -0.55 8.43 7.76 2jyoA14 GLY 9 HA2 0.07 0.07 0.44 -0.51 4.01 4.08 2jyoA14 GLY 9 HA3 0.03 0.09 0.30 -0.51 4.01 3.92 2jyoA14 TYR 10 H 0.35 0.12 0.09 -0.55 8.29 8.30 2jyoA14 TYR 10 HA 0.00 0.09 0.54 -0.75 4.56 4.43 2jyoA14 TYR 10 HB2 0.02 0.03 0.09 -0.04 3.06 3.17 2jyoA14 TYR 10 HB3 0.02 -0.02 0.17 -0.04 2.98 3.12 2jyoA14 TYR 10 HD2 -0.02 -0.01 -0.10 -0.04 7.15 6.98 2jyoA14 TYR 10 HE2 -0.02 0.12 0.09 -0.04 6.85 7.00 2jyoA14 THR 11 H 0.21 0.58 0.29 -0.55 8.28 8.81 2jyoA14 THR 11 HA 0.11 0.21 0.77 -0.75 4.39 4.72 2jyoA14 THR 11 HB 0.16 -0.00 0.01 -0.04 4.32 4.45 2jyoA14 THR 11 HG23 0.40 0.05 -0.10 -0.04 1.22 1.53 2jyoA14 ASP 12 H 0.12 0.03 0.20 -0.55 8.40 8.20 2jyoA14 ASP 12 HA 0.14 0.19 0.77 -0.75 4.63 4.97 2jyoA14 ASP 12 HB2 0.05 0.02 0.14 -0.04 2.71 2.88 2jyoA14 ASP 12 HB3 0.07 0.08 -0.15 -0.04 2.70 2.65 2jyoA14 ARG 13 H 0.14 -0.12 0.12 -0.55 8.46 8.06 2jyoA14 ARG 13 HA -0.09 0.21 0.29 -0.75 4.34 3.99 2jyoA14 ARG 13 HB2 -0.15 -0.04 -0.04 -0.04 1.90 1.62 2jyoA14 ARG 13 HB3 -0.21 0.03 0.06 -0.04 1.80 1.64 2jyoA14 ARG 13 HG2 -0.05 0.11 -0.04 -0.04 1.67 1.65 2jyoA14 ARG 13 HG3 0.02 -0.26 0.10 -0.04 1.67 1.49 2jyoA14 ARG 13 HD2 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2jyoA14 ARG 13 HD3 -0.10 0.07 -0.02 -0.04 3.22 3.13 2jyoA14 ILE 14 H -0.40 0.21 0.05 -0.55 8.25 7.55 2jyoA14 ILE 14 HA -2.17 0.12 0.78 -0.75 4.18 2.16 2jyoA14 ILE 14 HB -0.37 0.01 0.21 -0.04 1.89 1.70 2jyoA14 ILE 14 HG12 -0.31 0.02 -0.26 -0.04 1.49 0.89 2jyoA14 ILE 14 HG13 -0.16 0.03 0.01 -0.04 1.21 1.06 2jyoA14 ILE 14 HG23 -0.23 0.00 -0.02 -0.04 0.93 0.64 2jyoA14 ILE 14 HD13 -0.18 -0.01 0.06 -0.04 0.88 0.71 2jyoA14 LEU 15 H -2.60 0.10 -0.12 -0.55 8.37 5.21 2jyoA14 LEU 15 HA -0.42 0.19 0.77 -0.75 4.35 4.13 2jyoA14 LEU 15 HB2 0.32 -0.01 -0.01 -0.04 1.64 1.90 2jyoA14 LEU 15 HB3 0.11 0.04 0.05 -0.04 1.64 1.80 2jyoA14 LEU 15 HG 0.12 0.04 -0.03 -0.04 1.64 1.73 2jyoA14 LEU 15 HD13 -0.21 0.03 -0.07 -0.04 0.93 0.64 2jyoA14 LEU 15 HD23 -0.01 -0.05 -0.14 -0.04 0.89 0.65 2jyoA14 HIS 16 H 0.20 0.16 0.15 -0.55 8.41 8.38 2jyoA14 HIS 16 HA 0.15 0.32 0.97 -0.75 4.63 5.32 2jyoA14 HIS 16 HB2 0.22 -0.03 0.04 -0.04 3.26 3.46 2jyoA14 HIS 16 HB3 0.05 -0.07 0.13 -0.04 3.20 3.27 2jyoA14 HIS 16 HD2 0.04 0.34 -0.28 -0.04 6.97 7.03 2jyoA14 HIS 16 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2jyoA14 PRO 17 HA -0.06 0.13 0.59 -0.51 4.44 4.59 2jyoA14 PRO 17 HB2 -0.07 0.11 0.00 -0.04 2.28 2.29 2jyoA14 PRO 17 HB3 -0.13 0.08 0.11 -0.04 2.02 2.04 2jyoA14 PRO 17 HG2 -0.01 0.05 0.05 -0.04 2.03 2.08 2jyoA14 PRO 17 HG3 -0.06 0.10 0.06 -0.04 2.03 2.10 2jyoA14 PRO 17 HD2 0.11 0.11 0.27 -0.04 3.68 4.13 2jyoA14 PRO 17 HD3 0.06 0.18 0.16 -0.04 3.65 4.00 2jyoA14 LYS 18 H 0.04 0.06 -0.28 -0.55 8.42 7.69 2jyoA14 LYS 18 HA -0.23 0.13 0.41 -0.75 4.32 3.88 2jyoA14 LYS 18 HB2 -0.17 -0.09 -0.00 -0.04 1.87 1.56 2jyoA14 LYS 18 HB3 -0.88 0.06 -0.01 -0.04 1.79 0.92 2jyoA14 LYS 18 HG2 -0.15 0.06 0.04 -0.04 1.46 1.38 2jyoA14 LYS 18 HG3 -0.07 -0.05 0.05 -0.04 1.46 1.35 2jyoA14 LYS 18 HD2 0.58 -0.02 -0.01 -0.04 1.69 2.20 2jyoA14 LYS 18 HD3 0.01 0.03 -0.00 -0.04 1.68 1.67 2jyoA14 LYS 18 HE2 -0.13 -0.00 0.01 -0.04 2.99 2.82 2jyoA14 LYS 18 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2jyoA14 PHE 19 H 0.08 0.30 -0.56 -0.55 8.34 7.61 2jyoA14 PHE 19 HA 0.02 0.25 0.84 -0.75 4.62 4.98 2jyoA14 PHE 19 HB2 0.01 -0.02 0.06 -0.04 3.15 3.16 2jyoA14 PHE 19 HB3 0.01 -0.08 0.17 -0.04 3.06 3.13 2jyoA14 PHE 19 HD2 -0.01 -0.06 -0.01 -0.04 7.28 7.16 2jyoA14 PHE 19 HE2 -0.02 0.03 -0.03 -0.04 7.38 7.31 2jyoA14 PHE 19 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2jyoA14 ILE 20 H 0.04 0.34 -0.17 -0.55 8.25 7.92 2jyoA14 ILE 20 HA 0.13 0.08 0.78 -0.75 4.18 4.42 2jyoA14 ILE 20 HB -0.03 -0.04 0.19 -0.04 1.89 1.97 2jyoA14 ILE 20 HG12 0.06 0.32 -0.11 -0.04 1.49 1.72 2jyoA14 ILE 20 HG13 -0.22 -0.04 -0.16 -0.04 1.21 0.75 2jyoA14 ILE 20 HG23 0.08 0.02 -0.14 -0.04 0.93 0.85 2jyoA14 ILE 20 HD13 0.20 0.00 -0.36 -0.04 0.88 0.68 2jyoA14 VAL 21 H 0.13 0.62 0.38 -0.55 8.24 8.81 2jyoA14 VAL 21 HA 0.04 0.22 0.92 -0.75 4.13 4.55 2jyoA14 VAL 21 HB 0.04 -0.00 0.12 -0.04 2.12 2.23 2jyoA14 VAL 21 HG13 0.04 -0.02 -0.15 -0.04 0.97 0.81 2jyoA14 VAL 21 HG23 0.08 -0.02 -0.27 -0.04 0.95 0.69 2jyoA14 GLY 22 H 0.17 0.21 0.26 -0.55 8.43 8.53 2jyoA14 GLY 22 HA2 0.06 0.19 0.68 -0.51 4.01 4.43 2jyoA14 GLY 22 HA3 -0.05 0.03 0.30 -0.51 4.01 3.78 2jyoA14 PHE 23 H 0.11 0.32 0.17 -0.55 8.34 8.38 2jyoA14 PHE 23 HA 0.37 0.26 0.87 -0.75 4.62 5.36 2jyoA14 PHE 23 HB2 0.39 0.01 -0.07 -0.04 3.15 3.44 2jyoA14 PHE 23 HB3 0.13 0.02 -0.11 -0.04 3.06 3.06 2jyoA14 PHE 23 HD2 0.09 0.02 -0.15 -0.04 7.28 7.20 2jyoA14 PHE 23 HE2 -0.03 0.01 -0.18 -0.04 7.38 7.15 2jyoA14 PHE 23 HZ 0.00 0.02 -0.11 -0.04 7.32 7.19 2jyoA14 THR 24 H -0.28 0.70 0.17 -0.55 8.28 8.33 2jyoA14 THR 24 HA -0.60 0.17 0.77 -0.75 4.39 3.98 2jyoA14 THR 24 HB -0.15 -0.07 0.11 -0.04 4.32 4.17 2jyoA14 THR 24 HG23 -0.32 0.01 -0.14 -0.04 1.22 0.74 2jyoA14 ARG 25 H -0.73 0.22 0.03 -0.55 8.46 7.43 2jyoA14 ARG 25 HA -0.27 -0.03 0.76 -0.75 4.34 4.05 2jyoA14 ARG 25 HB2 0.00 0.03 -0.04 -0.04 1.90 1.85 2jyoA14 ARG 25 HB3 0.07 0.01 0.02 -0.04 1.80 1.86 2jyoA14 ARG 25 HG2 -0.07 0.01 0.09 -0.04 1.67 1.66 2jyoA14 ARG 25 HG3 -0.02 -0.00 0.09 -0.04 1.67 1.70 2jyoA14 ARG 25 HD2 0.07 0.02 -0.02 -0.04 3.22 3.25 2jyoA14 ARG 25 HD3 0.07 -0.01 -0.07 -0.04 3.22 3.17 2jyoA14 GLN 26 H -0.24 0.41 0.41 -0.55 8.47 8.50 2jyoA14 GLN 26 HA -0.34 0.13 0.76 -0.75 4.36 4.16 2jyoA14 GLN 26 HB2 -0.93 -0.02 -0.03 -0.04 2.15 1.13 2jyoA14 GLN 26 HB3 -0.34 0.30 0.29 -0.04 2.02 2.23 2jyoA14 GLN 26 HG2 -0.02 -0.24 -0.17 -0.04 2.40 1.93 2jyoA14 GLN 26 HG3 0.10 0.22 -0.22 -0.04 2.39 2.45 2jyoA14 GLN 26 HE21 -0.22 -0.00 -0.25 -0.04 6.97 6.46 2jyoA14 GLN 26 HE22 -0.15 0.05 -0.38 -0.04 7.69 7.17 2jyoA14 LEU 27 H 0.68 0.23 0.23 -0.55 8.37 8.97 2jyoA14 LEU 27 HA 0.08 0.14 0.47 -0.75 4.35 4.29 2jyoA14 LEU 27 HB2 0.10 -0.00 0.05 -0.04 1.64 1.75 2jyoA14 LEU 27 HB3 0.06 -0.05 0.00 -0.04 1.64 1.60 2jyoA14 LEU 27 HG 0.14 0.13 -0.25 -0.04 1.64 1.62 2jyoA14 LEU 27 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 2jyoA14 LEU 27 HD23 0.05 0.03 -0.25 -0.04 0.89 0.68 2jyoA14 ALA 28 H 0.05 0.15 -0.01 -0.55 8.40 8.04 2jyoA14 ALA 28 HA 0.03 0.21 0.46 -0.75 4.34 4.28 2jyoA14 ALA 28 HB3 0.03 -0.02 -0.38 -0.04 1.41 1.00 2jyoA14 ASN 29 H -0.00 -0.02 -0.48 -0.55 8.53 7.49 2jyoA14 ASN 29 HA -0.01 0.25 0.79 -0.75 4.76 5.04 2jyoA14 ASN 29 HB2 -0.02 -0.12 0.12 -0.04 2.88 2.83 2jyoA14 ASN 29 HB3 -0.01 0.08 0.01 -0.04 2.79 2.83 2jyoA14 ASN 29 HD21 0.02 0.02 -0.05 -0.04 7.03 6.97 2jyoA14 ASN 29 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2jyoA14 GLU 30 H -0.07 0.05 0.04 -0.55 8.60 8.08 2jyoA14 GLU 30 HA -0.06 0.25 0.76 -0.75 4.29 4.49 2jyoA14 GLU 30 HB2 -0.08 0.18 0.14 -0.04 2.09 2.29 2jyoA14 GLU 30 HB3 -0.05 -0.05 -0.01 -0.04 1.99 1.84 2jyoA14 GLU 30 HG2 -0.08 -0.17 0.04 -0.04 2.34 2.09 2jyoA14 GLU 30 HG3 -0.16 0.07 -0.11 -0.04 2.34 2.10 2jyoA14 GLY 31 H -0.09 0.03 -0.45 -0.55 8.43 7.37 2jyoA14 GLY 31 HA2 -0.19 0.22 1.02 -0.51 4.01 4.54 2jyoA14 GLY 31 HA3 -0.28 0.04 0.36 -0.51 4.01 3.62 2jyoA14 CYS 32 H -0.03 0.31 0.20 -0.55 8.50 8.43 2jyoA14 CYS 32 HA -0.01 0.23 0.83 -0.75 4.58 4.88 2jyoA14 CYS 32 HB2 0.03 -0.20 -0.36 -0.04 2.97 2.39 2jyoA14 CYS 32 HB3 0.04 0.35 -0.23 -0.04 2.97 3.09 2jyoA14 ASP 33 H 0.01 0.06 0.14 -0.55 8.40 8.07 2jyoA14 ASP 33 HA 0.01 0.30 0.82 -0.75 4.63 5.01 2jyoA14 ASP 33 HB2 0.02 -0.03 -0.00 -0.04 2.71 2.66 2jyoA14 ASP 33 HB3 0.01 0.04 0.10 -0.04 2.70 2.81 2jyoA14 ILE 34 H 0.03 -0.05 0.06 -0.55 8.25 7.74 2jyoA14 ILE 34 HA 0.08 0.25 0.88 -0.75 4.18 4.63 2jyoA14 ILE 34 HB 0.17 0.04 0.08 -0.04 1.89 2.14 2jyoA14 ILE 34 HG12 0.01 -0.09 -0.12 -0.04 1.49 1.25 2jyoA14 ILE 34 HG13 0.03 -0.01 -0.47 -0.04 1.21 0.72 2jyoA14 ILE 34 HG23 0.06 0.01 -0.06 -0.04 0.93 0.90 2jyoA14 ILE 34 HD13 0.04 0.03 -0.08 -0.04 0.88 0.84 2jyoA14 ASN 35 H 0.15 0.22 0.11 -0.55 8.53 8.47 2jyoA14 ASN 35 HA 0.04 0.18 0.72 -0.75 4.76 4.95 2jyoA14 ASN 35 HB2 0.05 0.34 0.21 -0.04 2.88 3.43 2jyoA14 ASN 35 HB3 0.06 -0.21 -0.09 -0.04 2.79 2.51 2jyoA14 ASN 35 HD21 0.05 0.01 -0.08 -0.04 7.03 6.97 2jyoA14 ASN 35 HD22 0.04 0.04 0.02 -0.04 7.74 7.81 2jyoA14 ALA 36 H -0.08 0.24 0.10 -0.55 8.40 8.12 2jyoA14 ALA 36 HA 0.01 0.24 0.92 -0.75 4.34 4.76 2jyoA14 ALA 36 HB3 -0.48 -0.02 -0.13 -0.04 1.41 0.73 2jyoA14 ILE 37 H -0.12 0.65 0.17 -0.55 8.25 8.40 2jyoA14 ILE 37 HA -0.24 0.06 0.85 -0.75 4.18 4.10 2jyoA14 ILE 37 HB -0.45 -0.09 0.08 -0.04 1.89 1.39 2jyoA14 ILE 37 HG12 -0.09 0.04 -0.11 -0.04 1.49 1.28 2jyoA14 ILE 37 HG13 -0.11 -0.00 -0.16 -0.04 1.21 0.90 2jyoA14 ILE 37 HG23 -0.41 -0.00 -0.24 -0.04 0.93 0.24 2jyoA14 ILE 37 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.71 2jyoA14 ILE 38 H -0.34 0.67 0.30 -0.55 8.25 8.33 2jyoA14 ILE 38 HA -0.26 0.16 0.50 -0.75 4.18 3.83 2jyoA14 ILE 38 HB -0.28 0.00 0.23 -0.04 1.89 1.80 2jyoA14 ILE 38 HG12 -0.27 -0.06 -0.16 -0.04 1.49 0.96 2jyoA14 ILE 38 HG13 -0.33 0.10 0.02 -0.04 1.21 0.96 2jyoA14 ILE 38 HG23 -0.59 -0.02 -0.29 -0.04 0.93 -0.00 2jyoA14 ILE 38 HD13 -0.33 -0.00 -0.09 -0.04 0.88 0.42 2jyoA14 PHE 39 H -0.10 0.69 0.43 -0.55 8.34 8.81 2jyoA14 PHE 39 HA 0.23 0.22 1.02 -0.75 4.62 5.33 2jyoA14 PHE 39 HB2 0.15 -0.07 0.19 -0.04 3.15 3.38 2jyoA14 PHE 39 HB3 0.18 0.02 -0.03 -0.04 3.06 3.19 2jyoA14 PHE 39 HD2 0.29 0.01 -0.02 -0.04 7.28 7.52 2jyoA14 PHE 39 HE2 -0.27 -0.02 -0.14 -0.04 7.38 6.91 2jyoA14 PHE 39 HZ -0.14 0.06 -0.03 -0.04 7.32 7.17 2jyoA14 HIS 40 H 0.49 0.89 0.13 -0.55 8.41 9.36 2jyoA14 HIS 40 HA 0.09 0.14 0.83 -0.75 4.63 4.93 2jyoA14 HIS 40 HB2 0.09 -0.10 0.09 -0.04 3.26 3.29 2jyoA14 HIS 40 HB3 0.05 0.09 -0.08 -0.04 3.20 3.22 2jyoA14 HIS 40 HD2 0.09 0.09 -0.65 -0.04 6.97 6.45 2jyoA14 HIS 40 HE1 -0.07 0.02 -0.13 -0.04 7.75 7.53 2jyoA14 THR 41 H 0.12 0.68 0.34 -0.55 8.28 8.88 2jyoA14 THR 41 HA 0.15 0.25 0.71 -0.75 4.39 4.74 2jyoA14 THR 41 HB 0.10 -0.03 0.22 -0.04 4.32 4.58 2jyoA14 THR 41 HG23 0.11 0.02 0.01 -0.04 1.22 1.32 2jyoA14 LYS 42 H 0.13 0.75 0.33 -0.55 8.42 9.07 2jyoA14 LYS 42 HA 0.07 0.14 0.59 -0.75 4.32 4.36 2jyoA14 LYS 42 HB2 0.08 0.05 0.01 -0.04 1.87 1.96 2jyoA14 LYS 42 HB3 0.11 -0.00 0.05 -0.04 1.79 1.91 2jyoA14 LYS 42 HG2 0.05 -0.01 0.11 -0.04 1.46 1.57 2jyoA14 LYS 42 HG3 0.04 0.02 0.07 -0.04 1.46 1.55 2jyoA14 LYS 42 HD2 0.04 0.04 -0.00 -0.04 1.69 1.72 2jyoA14 LYS 42 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.67 2jyoA14 LYS 42 HE2 0.02 0.01 0.01 -0.04 2.99 3.00 2jyoA14 LYS 42 HE3 0.03 0.00 0.00 -0.04 2.99 2.98 2jyoA14 LYS 43 H 0.09 -0.01 -0.43 -0.55 8.42 7.52 2jyoA14 LYS 43 HA 0.04 0.22 0.53 -0.75 4.32 4.36 2jyoA14 LYS 43 HB2 0.04 -0.00 0.06 -0.04 1.87 1.93 2jyoA14 LYS 43 HB3 0.02 -0.06 0.04 -0.04 1.79 1.75 2jyoA14 LYS 43 HG2 0.00 0.02 0.13 -0.04 1.46 1.57 2jyoA14 LYS 43 HG3 0.01 0.05 0.07 -0.04 1.46 1.55 2jyoA14 LYS 43 HD2 -0.05 -0.04 0.01 -0.04 1.69 1.58 2jyoA14 LYS 43 HD3 -0.03 0.02 0.02 -0.04 1.68 1.65 2jyoA14 LYS 43 HE2 -0.05 -0.03 0.02 -0.04 2.99 2.89 2jyoA14 LYS 43 HE3 -0.13 -0.01 0.00 -0.04 2.99 2.82 2jyoA14 LYS 44 H 0.06 0.28 -0.75 -0.55 8.42 7.46 2jyoA14 LYS 44 HA 0.05 0.07 0.18 -0.75 4.32 3.87 2jyoA14 LYS 44 HB2 0.02 0.21 -0.02 -0.04 1.87 2.04 2jyoA14 LYS 44 HB3 0.03 -0.04 0.13 -0.04 1.79 1.87 2jyoA14 LYS 44 HG2 0.03 0.00 -0.06 -0.04 1.46 1.40 2jyoA14 LYS 44 HG3 0.03 0.03 -0.35 -0.04 1.46 1.13 2jyoA14 LYS 44 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 2jyoA14 LYS 44 HD3 0.02 0.02 -0.09 -0.04 1.68 1.58 2jyoA14 LYS 44 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.93 2jyoA14 LYS 44 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 2jyoA14 LEU 45 H 0.05 -0.05 -0.45 -0.55 8.37 7.37 2jyoA14 LEU 45 HA 0.01 0.22 0.90 -0.75 4.35 4.73 2jyoA14 LEU 45 HB2 0.02 -0.11 -0.05 -0.04 1.64 1.46 2jyoA14 LEU 45 HB3 0.01 0.01 -0.07 -0.04 1.64 1.55 2jyoA14 LEU 45 HG 0.01 0.25 -0.23 -0.04 1.64 1.63 2jyoA14 LEU 45 HD13 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2jyoA14 LEU 45 HD23 0.00 0.04 -0.06 -0.04 0.89 0.83 2jyoA14 SER 46 H -0.02 0.21 0.11 -0.55 8.46 8.22 2jyoA14 SER 46 HA -0.09 0.20 0.91 -0.75 4.49 4.76 2jyoA14 SER 46 HB2 -0.22 -0.00 -0.11 -0.04 3.95 3.58 2jyoA14 SER 46 HB3 -0.15 0.04 -0.05 -0.04 3.93 3.73 2jyoA14 VAL 47 H 0.02 0.85 0.32 -0.55 8.24 8.88 2jyoA14 VAL 47 HA 0.04 0.11 0.73 -0.75 4.13 4.25 2jyoA14 VAL 47 HB 0.27 0.01 0.20 -0.04 2.12 2.56 2jyoA14 VAL 47 HG13 0.26 -0.03 -0.18 -0.04 0.97 0.98 2jyoA14 VAL 47 HG23 0.11 0.02 -0.07 -0.04 0.95 0.97 2jyoA14 CYS 48 H -0.01 0.25 0.10 -0.55 8.50 8.29 2jyoA14 CYS 48 HA -0.16 0.14 0.54 -0.75 4.58 4.34 2jyoA14 CYS 48 HB2 -0.10 0.11 0.25 -0.04 2.97 3.18 2jyoA14 CYS 48 HB3 -0.31 -0.05 -0.05 -0.04 2.97 2.52 2jyoA14 ALA 49 H -0.19 0.90 0.30 -0.55 8.40 8.86 2jyoA14 ALA 49 HA 0.12 -0.07 0.41 -0.75 4.34 4.04 2jyoA14 ALA 49 HB3 -0.37 -0.00 0.10 -0.04 1.41 1.10 2jyoA14 ASN 50 H 0.05 0.09 0.21 -0.55 8.53 8.34 2jyoA14 ASN 50 HA 0.20 0.24 0.68 -0.75 4.76 5.12 2jyoA14 ASN 50 HB2 0.01 -0.08 0.22 -0.04 2.88 2.99 2jyoA14 ASN 50 HB3 -0.09 0.01 0.12 -0.04 2.79 2.79 2jyoA14 ASN 50 HD21 0.02 0.20 0.09 -0.04 7.03 7.30 2jyoA14 ASN 50 HD22 -0.07 -0.05 0.06 -0.04 7.74 7.64 2jyoA14 PRO 51 HA -0.07 0.09 0.43 -0.51 4.44 4.38 2jyoA14 PRO 51 HB2 -0.01 0.05 0.06 -0.04 2.28 2.35 2jyoA14 PRO 51 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 2jyoA14 PRO 51 HG2 0.08 0.12 0.09 -0.04 2.03 2.28 2jyoA14 PRO 51 HG3 0.04 -0.02 0.00 -0.04 2.03 2.01 2jyoA14 PRO 51 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 2jyoA14 PRO 51 HD3 0.26 0.23 0.46 -0.04 3.65 4.57 2jyoA14 LYS 52 H -0.07 -0.07 -1.06 -0.55 8.42 6.66 2jyoA14 LYS 52 HA -0.04 0.20 0.59 -0.75 4.32 4.32 2jyoA14 LYS 52 HB2 -0.05 -0.02 -0.02 -0.04 1.87 1.74 2jyoA14 LYS 52 HB3 -0.04 0.04 0.06 -0.04 1.79 1.81 2jyoA14 LYS 52 HG2 -0.09 0.08 -0.06 -0.04 1.46 1.34 2jyoA14 LYS 52 HG3 -0.13 -0.12 -0.05 -0.04 1.46 1.12 2jyoA14 LYS 52 HD2 -0.14 -0.01 0.02 -0.04 1.69 1.51 2jyoA14 LYS 52 HD3 -0.11 0.03 0.01 -0.04 1.68 1.58 2jyoA14 LYS 52 HE2 -0.23 0.03 0.01 -0.04 2.99 2.77 2jyoA14 LYS 52 HE3 -0.54 -0.03 0.05 -0.04 2.99 2.43 2jyoA14 GLN 53 H -0.10 0.26 -0.04 -0.55 8.47 8.05 2jyoA14 GLN 53 HA 0.03 0.24 0.69 -0.75 4.36 4.56 2jyoA14 GLN 53 HB2 0.11 -0.12 0.06 -0.04 2.15 2.15 2jyoA14 GLN 53 HB3 0.12 0.12 0.02 -0.04 2.02 2.24 2jyoA14 GLN 53 HG2 -0.09 -0.05 0.20 -0.04 2.40 2.41 2jyoA14 GLN 53 HG3 -0.53 -0.11 0.14 -0.04 2.39 1.85 2jyoA14 GLN 53 HE21 0.44 0.06 -0.10 -0.04 6.97 7.33 2jyoA14 GLN 53 HE22 0.28 0.02 -0.00 -0.04 7.69 7.95 2jyoA14 THR 54 H 0.09 0.22 0.20 -0.55 8.28 8.25 2jyoA14 THR 54 HA 0.02 0.15 0.27 -0.75 4.39 4.08 2jyoA14 THR 54 HB 0.09 0.05 -0.01 -0.04 4.32 4.40 2jyoA14 THR 54 HG23 0.04 0.04 0.02 -0.04 1.22 1.28 2jyoA14 TRP 55 H 0.32 0.12 -0.01 -0.55 7.97 7.85 2jyoA14 TRP 55 HA 0.18 0.13 0.48 -0.75 4.62 4.65 2jyoA14 TRP 55 HB2 0.19 0.12 0.11 -0.04 3.23 3.61 2jyoA14 TRP 55 HB3 0.12 0.03 0.14 -0.04 3.23 3.48 2jyoA14 TRP 55 HD1 0.08 -0.03 0.07 -0.04 7.22 7.30 2jyoA14 TRP 55 HE1 0.08 0.10 0.06 -0.04 10.20 10.41 2jyoA14 TRP 55 HE3 0.16 0.10 -0.17 -0.04 7.59 7.64 2jyoA14 TRP 55 HZ2 0.13 -0.03 -0.07 -0.04 7.44 7.42 2jyoA14 TRP 55 HZ3 0.08 0.01 -0.23 -0.04 7.13 6.94 2jyoA14 TRP 55 HH2 0.27 0.02 -0.08 -0.04 7.19 7.36 2jyoA14 VAL 56 H -0.86 0.08 -0.43 -0.55 8.24 6.48 2jyoA14 VAL 56 HA -0.37 0.06 0.50 -0.75 4.13 3.56 2jyoA14 VAL 56 HB -0.49 0.25 0.16 -0.04 2.12 2.01 2jyoA14 VAL 56 HG13 -0.19 0.02 -0.31 -0.04 0.97 0.44 2jyoA14 VAL 56 HG23 -1.27 -0.04 0.01 -0.04 0.95 -0.38 2jyoA14 LYS 57 H -0.12 0.43 -0.01 -0.55 8.42 8.16 2jyoA14 LYS 57 HA -0.02 0.03 0.27 -0.75 4.32 3.84 2jyoA14 LYS 57 HB2 0.02 0.01 0.08 -0.04 1.87 1.95 2jyoA14 LYS 57 HB3 0.01 0.02 0.01 -0.04 1.79 1.79 2jyoA14 LYS 57 HG2 -0.03 -0.01 -0.07 -0.04 1.46 1.31 2jyoA14 LYS 57 HG3 -0.06 0.30 -0.10 -0.04 1.46 1.56 2jyoA14 LYS 57 HD2 0.00 -0.08 -0.19 -0.04 1.69 1.38 2jyoA14 LYS 57 HD3 0.00 -0.00 -0.08 -0.04 1.68 1.56 2jyoA14 LYS 57 HE2 -0.02 0.10 -0.09 -0.04 2.99 2.94 2jyoA14 LYS 57 HE3 -0.03 -0.08 -0.53 -0.04 2.99 2.31 2jyoA14 TYR 58 H 0.15 0.57 -0.38 -0.55 8.29 8.07 2jyoA14 TYR 58 HA -0.00 0.08 0.51 -0.75 4.56 4.39 2jyoA14 TYR 58 HB2 0.04 -0.01 0.07 -0.04 3.06 3.12 2jyoA14 TYR 58 HB3 0.08 0.05 0.18 -0.04 2.98 3.25 2jyoA14 TYR 58 HD2 0.04 0.02 0.03 -0.04 7.15 7.20 2jyoA14 TYR 58 HE2 -0.03 -0.01 -0.02 -0.04 6.85 6.75 2jyoA14 ILE 59 H 0.01 0.48 -0.07 -0.55 8.25 8.12 2jyoA14 ILE 59 HA -0.55 0.02 0.31 -0.75 4.18 3.21 2jyoA14 ILE 59 HB -0.25 0.03 0.13 -0.04 1.89 1.76 2jyoA14 ILE 59 HG12 -0.09 -0.08 0.06 -0.04 1.49 1.34 2jyoA14 ILE 59 HG13 0.18 0.33 0.21 -0.04 1.21 1.90 2jyoA14 ILE 59 HG23 -0.60 -0.02 -0.14 -0.04 0.93 0.13 2jyoA14 ILE 59 HD13 0.22 -0.01 -0.16 -0.04 0.88 0.89 2jyoA14 VAL 60 H 0.00 0.81 -0.14 -0.55 8.24 8.36 2jyoA14 VAL 60 HA -0.39 0.00 0.22 -0.75 4.13 3.20 2jyoA14 VAL 60 HB 0.09 -0.04 -0.05 -0.04 2.12 2.08 2jyoA14 VAL 60 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 2jyoA14 VAL 60 HG23 0.06 -0.01 -0.13 -0.04 0.95 0.84 2jyoA14 ARG 61 H -0.10 0.38 -0.40 -0.55 8.46 7.78 2jyoA14 ARG 61 HA -0.06 0.07 0.43 -0.75 4.34 4.02 2jyoA14 ARG 61 HB2 -0.03 0.16 0.18 -0.04 1.90 2.16 2jyoA14 ARG 61 HB3 -0.02 -0.06 0.01 -0.04 1.80 1.68 2jyoA14 ARG 61 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 2jyoA14 ARG 61 HG3 -0.01 0.11 0.10 -0.04 1.67 1.82 2jyoA14 ARG 61 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2jyoA14 ARG 61 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 2jyoA14 LEU 62 H -0.24 0.39 -0.28 -0.55 8.37 7.69 2jyoA14 LEU 62 HA -0.12 0.07 0.54 -0.75 4.35 4.09 2jyoA14 LEU 62 HB2 -0.35 0.09 0.12 -0.04 1.64 1.46 2jyoA14 LEU 62 HB3 -0.18 -0.04 0.01 -0.04 1.64 1.38 2jyoA14 LEU 62 HG -0.36 0.13 0.01 -0.04 1.64 1.37 2jyoA14 LEU 62 HD13 -0.27 -0.03 -0.03 -0.04 0.93 0.56 2jyoA14 LEU 62 HD23 -0.04 -0.01 -0.04 -0.04 0.89 0.76 2jyoA14 LEU 63 H -0.30 0.48 -0.16 -0.55 8.37 7.84 2jyoA14 LEU 63 HA -0.16 0.07 0.50 -0.75 4.35 4.01 2jyoA14 LEU 63 HB2 -0.92 0.01 0.01 -0.04 1.64 0.70 2jyoA14 LEU 63 HB3 -0.60 -0.06 0.01 -0.04 1.64 0.95 2jyoA14 LEU 63 HG -0.29 0.15 -0.03 -0.04 1.64 1.43 2jyoA14 LEU 63 HD13 -0.03 -0.05 -0.19 -0.04 0.93 0.62 2jyoA14 LEU 63 HD23 -0.07 0.00 -0.11 -0.04 0.89 0.68 2jyoA14 SER 64 H -0.19 0.24 -0.70 -0.55 8.46 7.26 2jyoA14 SER 64 HA 0.03 0.16 0.75 -0.75 4.49 4.67 2jyoA14 SER 64 HB2 -0.02 0.04 0.17 -0.04 3.95 4.10 2jyoA14 SER 64 HB3 0.06 -0.06 0.08 -0.04 3.93 3.96 2jyoA14 LYS 65 H -0.02 0.23 -0.34 -0.55 8.42 7.73 2jyoA14 LYS 65 HA -0.02 0.10 0.50 -0.75 4.32 4.15 2jyoA14 LYS 65 HB2 -0.01 -0.01 0.17 -0.04 1.87 1.99 2jyoA14 LYS 65 HB3 -0.01 -0.07 0.08 -0.04 1.79 1.75 2jyoA14 LYS 65 HG2 -0.04 -0.01 0.10 -0.04 1.46 1.47 2jyoA14 LYS 65 HG3 -0.04 0.19 0.07 -0.04 1.46 1.64 2jyoA14 LYS 65 HD2 -0.03 0.03 0.04 -0.04 1.69 1.69 2jyoA14 LYS 65 HD3 -0.01 -0.04 0.04 -0.04 1.68 1.63 2jyoA14 LYS 65 HE2 -0.01 -0.05 -0.00 -0.04 2.99 2.89 2jyoA14 LYS 65 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 2jyoA14 LYS 66 H -0.00 0.52 0.43 -0.55 8.42 8.81 2jyoA14 LYS 66 HA 0.01 0.15 0.88 -0.75 4.32 4.61 2jyoA14 LYS 66 HB2 0.01 -0.04 0.19 -0.04 1.87 1.99 2jyoA14 LYS 66 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 2jyoA14 LYS 66 HG2 0.00 0.22 0.16 -0.04 1.46 1.81 2jyoA14 LYS 66 HG3 0.01 -0.02 -0.08 -0.04 1.46 1.32 2jyoA14 LYS 66 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 2jyoA14 LYS 66 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 2jyoA14 LYS 66 HE2 0.02 -0.02 0.00 -0.04 2.99 2.96 2jyoA14 LYS 66 HE3 0.02 0.06 0.03 -0.04 2.99 3.05 2jyoA14 VAL 67 H -0.00 0.11 -0.20 -0.55 8.24 7.59 2jyoA14 VAL 67 HA 0.00 0.21 0.65 -0.75 4.13 4.24 2jyoA14 VAL 67 HB 0.00 0.03 0.17 -0.04 2.12 2.28 2jyoA14 VAL 67 HG13 0.00 0.00 0.02 -0.04 0.97 0.96 2jyoA14 VAL 67 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.82 2jyoA14 LYS 68 H 0.00 -0.00 -0.80 -0.55 8.42 7.07 2jyoA14 LYS 68 HA 0.00 0.17 0.74 -0.75 4.32 4.48 2jyoA14 LYS 68 HB2 0.01 0.04 -0.02 -0.04 1.87 1.86 2jyoA14 LYS 68 HB3 0.00 -0.02 0.04 -0.04 1.79 1.78 2jyoA14 LYS 68 HG2 0.00 0.01 -0.09 -0.04 1.46 1.34 2jyoA14 LYS 68 HG3 0.00 -0.14 -0.22 -0.04 1.46 1.06 2jyoA14 LYS 68 HD2 -0.00 -0.03 -0.00 -0.04 1.69 1.61 2jyoA14 LYS 68 HD3 0.00 0.17 0.04 -0.04 1.68 1.85 2jyoA14 LYS 68 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2jyoA14 LYS 68 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2jyoA14 ASN 69 H 0.01 0.13 -0.15 -0.55 8.53 7.97 2jyoA14 ASN 69 HA 0.01 0.19 0.85 -0.75 4.76 5.06 2jyoA14 ASN 69 HB2 0.01 -0.12 0.11 -0.04 2.88 2.84 2jyoA14 ASN 69 HB3 0.01 0.01 -0.02 -0.04 2.79 2.75 2jyoA14 ASN 69 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 2jyoA14 ASN 69 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 2jyoA14 MET 70 H 0.01 0.08 0.04 -0.55 8.47 8.05 2jyoA14 MET 70 HA 0.01 0.26 0.60 -0.75 4.52 4.64 2jyoA14 MET 70 HB2 0.00 0.09 -0.19 -0.04 2.15 2.01 2jyoA14 MET 70 HB3 0.00 -0.01 0.03 -0.04 2.03 2.01 2jyoA14 MET 70 HG2 0.00 -0.01 -0.00 -0.04 2.63 2.58 2jyoA14 MET 70 HG3 0.00 -0.02 0.04 -0.04 2.56 2.54 2jyoA14 MET 70 HE3 0.00 0.02 -0.03 -0.04 2.10 2.05