============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. HIS 18 0.900 -211.146 18.508 -62.756 -99.200 -91.000 HIS 19 0.900 -206.552 25.281 -59.539 -99.200 -91.000 HIS 39 0.900 -210.852 14.342 -33.922 -99.200 -91.000 TYR 47 0.840 -214.257 17.973 -27.190 -99.200 -91.000 TYR 48 0.840 -218.969 14.921 -23.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vspY1 PRO 5 HA -0.00 -0.08 0.13 -0.51 4.44 3.98 1vspY1 PRO 5 HB2 -0.00 0.01 -0.07 -0.04 2.28 2.18 1vspY1 PRO 5 HB3 -0.00 -0.06 0.06 -0.04 2.02 1.99 1vspY1 PRO 5 HG2 0.00 -0.01 0.01 -0.04 2.03 2.00 1vspY1 PRO 5 HG3 -0.00 -0.01 0.03 -0.04 2.03 2.01 1vspY1 PRO 5 HD2 -0.00 -0.00 0.03 -0.04 3.68 3.67 1vspY1 PRO 5 HD3 -0.00 -0.01 0.03 -0.04 3.65 3.62 1vspY1 VAL 6 H -0.00 0.05 0.06 -0.55 8.24 7.81 1vspY1 VAL 6 HA -0.00 0.02 0.38 -0.75 4.13 3.77 1vspY1 VAL 6 HB -0.00 0.16 0.44 -0.04 2.12 2.68 1vspY1 VAL 6 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.91 1vspY1 VAL 6 HG23 -0.00 -0.03 -0.31 -0.04 0.95 0.57 1vspY1 PRO 7 HA -0.00 0.15 0.56 -0.51 4.44 4.64 1vspY1 PRO 7 HB2 -0.00 0.03 -0.06 -0.04 2.28 2.21 1vspY1 PRO 7 HB3 -0.00 0.02 0.00 -0.04 2.02 2.00 1vspY1 PRO 7 HG2 -0.00 0.07 -0.02 -0.04 2.03 2.04 1vspY1 PRO 7 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 1vspY1 PRO 7 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 1vspY1 PRO 7 HD3 -0.00 -0.04 0.19 -0.04 3.65 3.76 1vspY1 LYS 8 H -0.00 0.15 0.09 -0.55 8.42 8.11 1vspY1 LYS 8 HA -0.00 0.19 0.88 -0.75 4.32 4.64 1vspY1 LYS 8 HB2 -0.00 -0.02 0.23 -0.04 1.87 2.03 1vspY1 LYS 8 HB3 -0.00 -0.00 0.06 -0.04 1.79 1.80 1vspY1 LYS 8 HG2 -0.00 0.07 -0.09 -0.04 1.46 1.40 1vspY1 LYS 8 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 1vspY1 LYS 8 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 1vspY1 LYS 8 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.64 1vspY1 LYS 8 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.93 1vspY1 LYS 8 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.96 1vspY1 LYS 9 H -0.00 0.34 0.10 -0.55 8.42 8.30 1vspY1 LYS 9 HA -0.00 -0.02 0.25 -0.75 4.32 3.79 1vspY1 LYS 9 HB2 -0.00 0.28 -0.03 -0.04 1.87 2.08 1vspY1 LYS 9 HB3 -0.00 0.06 -0.09 -0.04 1.79 1.72 1vspY1 LYS 9 HG2 -0.00 -0.01 0.04 -0.04 1.46 1.45 1vspY1 LYS 9 HG3 -0.00 -0.12 0.05 -0.04 1.46 1.34 1vspY1 LYS 9 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 1vspY1 LYS 9 HD3 -0.00 -0.05 0.09 -0.04 1.68 1.68 1vspY1 LYS 9 HE2 -0.00 0.48 0.25 -0.04 2.99 3.68 1vspY1 LYS 9 HE3 -0.00 -0.06 0.07 -0.04 2.99 2.95 1vspY1 LYS 10 H -0.00 0.06 0.08 -0.55 8.42 8.00 1vspY1 LYS 10 HA -0.00 0.17 0.65 -0.75 4.32 4.38 1vspY1 LYS 10 HB2 -0.00 -0.00 0.12 -0.04 1.87 1.95 1vspY1 LYS 10 HB3 -0.00 0.02 0.14 -0.04 1.79 1.91 1vspY1 LYS 10 HG2 -0.00 0.04 0.10 -0.04 1.46 1.55 1vspY1 LYS 10 HG3 -0.00 -0.06 0.17 -0.04 1.46 1.53 1vspY1 LYS 10 HD2 -0.00 0.05 0.04 -0.04 1.69 1.74 1vspY1 LYS 10 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1vspY1 LYS 10 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 1vspY1 LYS 10 HE3 -0.00 0.00 0.03 -0.04 2.99 2.98 1vspY1 THR 11 H -0.00 0.20 0.17 -0.55 8.28 8.10 1vspY1 THR 11 HA -0.01 0.19 0.77 -0.75 4.39 4.59 1vspY1 THR 11 HB -0.01 -0.03 -0.08 -0.04 4.32 4.15 1vspY1 THR 11 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 1vspY1 SER 12 H -0.01 0.25 0.11 -0.55 8.46 8.26 1vspY1 SER 12 HA -0.01 0.20 0.93 -0.75 4.49 4.86 1vspY1 SER 12 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 1vspY1 SER 12 HB3 -0.01 0.12 0.03 -0.04 3.93 4.04 1vspY1 LYS 13 H -0.01 0.30 0.12 -0.55 8.42 8.28 1vspY1 LYS 13 HA -0.02 0.08 0.36 -0.75 4.32 3.99 1vspY1 LYS 13 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 1vspY1 LYS 13 HB3 -0.01 0.05 0.13 -0.04 1.79 1.92 1vspY1 LYS 13 HG2 -0.01 0.04 0.03 -0.04 1.46 1.48 1vspY1 LYS 13 HG3 -0.01 -0.02 0.08 -0.04 1.46 1.47 1vspY1 LYS 13 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.68 1vspY1 LYS 13 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 1vspY1 LYS 13 HE2 -0.01 0.01 0.01 -0.04 2.99 2.97 1vspY1 LYS 13 HE3 -0.00 0.01 0.04 -0.04 2.99 2.99 1vspY1 ALA 14 H -0.01 -0.14 -1.06 -0.55 8.40 6.65 1vspY1 ALA 14 HA -0.01 0.11 0.35 -0.75 4.34 4.03 1vspY1 ALA 14 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1vspY1 ARG 15 H -0.02 0.16 0.05 -0.55 8.46 8.10 1vspY1 ARG 15 HA -0.02 0.06 0.32 -0.75 4.34 3.93 1vspY1 ARG 15 HB2 -0.02 0.02 0.06 -0.04 1.90 1.92 1vspY1 ARG 15 HB3 -0.03 0.06 0.02 -0.04 1.80 1.81 1vspY1 ARG 15 HG2 -0.02 0.06 0.01 -0.04 1.67 1.68 1vspY1 ARG 15 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1vspY1 ARG 15 HD2 -0.01 0.03 0.03 -0.04 3.22 3.22 1vspY1 ARG 15 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 1vspY1 ARG 16 H -0.02 0.15 -0.76 -0.55 8.46 7.27 1vspY1 ARG 16 HA -0.04 0.06 0.31 -0.75 4.34 3.91 1vspY1 ARG 16 HB2 -0.03 0.02 0.02 -0.04 1.90 1.87 1vspY1 ARG 16 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.74 1vspY1 ARG 16 HG2 -0.02 -0.19 0.20 -0.04 1.67 1.62 1vspY1 ARG 16 HG3 -0.03 -0.12 0.23 -0.04 1.67 1.72 1vspY1 ARG 16 HD2 -0.05 0.02 -0.22 -0.04 3.22 2.93 1vspY1 ARG 16 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 1vspY1 ASP 17 H -0.03 0.45 0.00 -0.55 8.40 8.27 1vspY1 ASP 17 HA -0.08 0.09 0.37 -0.75 4.63 4.26 1vspY1 ASP 17 HB2 -0.03 0.01 0.11 -0.04 2.71 2.77 1vspY1 ASP 17 HB3 -0.02 0.06 0.03 -0.04 2.70 2.73 1vspY1 ALA 18 H -0.03 0.23 -0.47 -0.55 8.40 7.59 1vspY1 ALA 18 HA -0.01 0.07 0.54 -0.75 4.34 4.19 1vspY1 ALA 18 HB3 -0.02 -0.00 0.06 -0.04 1.41 1.41 1vspY1 ARG 19 H -0.07 0.48 -0.35 -0.55 8.46 7.96 1vspY1 ARG 19 HA -0.14 0.16 0.90 -0.75 4.34 4.51 1vspY1 ARG 19 HB2 -0.07 -0.05 0.17 -0.04 1.90 1.92 1vspY1 ARG 19 HB3 -0.06 0.02 0.05 -0.04 1.80 1.77 1vspY1 ARG 19 HG2 -0.07 0.20 0.10 -0.04 1.67 1.86 1vspY1 ARG 19 HG3 -0.10 -0.02 -0.26 -0.04 1.67 1.25 1vspY1 ARG 19 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1vspY1 ARG 19 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.18 1vspY1 ARG 20 H -0.08 0.29 -0.26 -0.55 8.46 7.86 1vspY1 ARG 20 HA -0.11 0.06 0.84 -0.75 4.34 4.38 1vspY1 ARG 20 HB2 -0.27 0.03 0.03 -0.04 1.90 1.66 1vspY1 ARG 20 HB3 -0.81 -0.01 0.16 -0.04 1.80 1.09 1vspY1 ARG 20 HG2 -1.25 0.01 -0.05 -0.04 1.67 0.34 1vspY1 ARG 20 HG3 -0.32 -0.07 -0.62 -0.04 1.67 0.62 1vspY1 ARG 20 HD2 -0.19 -0.03 -0.16 -0.04 3.22 2.80 1vspY1 ARG 20 HD3 -0.27 -0.05 -0.06 -0.04 3.22 2.80 1vspY1 SER 21 H 0.04 0.12 0.00 -0.55 8.46 8.07 1vspY1 SER 21 HA 0.04 0.08 0.58 -0.75 4.49 4.44 1vspY1 SER 21 HB2 0.25 -0.00 0.01 -0.04 3.95 4.17 1vspY1 SER 21 HB3 0.07 0.00 0.07 -0.04 3.93 4.03 1vspY1 HIS 22 H 0.32 0.02 -0.27 -0.55 8.41 7.94 1vspY1 HIS 22 HA 0.04 0.09 0.27 -0.75 4.63 4.28 1vspY1 HIS 22 HB2 0.08 0.04 -0.08 -0.04 3.26 3.26 1vspY1 HIS 22 HB3 0.06 0.06 -0.10 -0.04 3.20 3.17 1vspY1 HIS 22 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 1vspY1 HIS 22 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.70 1vspY1 HIS 23 H 0.30 -0.11 -0.27 -0.55 8.41 7.78 1vspY1 HIS 23 HA 0.04 -0.02 0.36 -0.75 4.63 4.26 1vspY1 HIS 23 HB2 0.03 0.25 0.19 -0.04 3.26 3.69 1vspY1 HIS 23 HB3 0.02 0.05 0.01 -0.04 3.20 3.24 1vspY1 HIS 23 HD2 0.03 0.00 0.15 -0.04 6.97 7.11 1vspY1 HIS 23 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1vspY1 ALA 24 H 0.13 0.17 -0.34 -0.55 8.40 7.82 1vspY1 ALA 24 HA 0.05 -0.05 0.26 -0.75 4.34 3.84 1vspY1 ALA 24 HB3 0.02 0.07 -0.11 -0.04 1.41 1.35 1vspY1 LEU 25 H 0.02 0.14 0.10 -0.55 8.37 8.09 1vspY1 LEU 25 HA 0.01 0.20 0.91 -0.75 4.35 4.72 1vspY1 LEU 25 HB2 0.01 -0.04 0.02 -0.04 1.64 1.59 1vspY1 LEU 25 HB3 0.01 -0.03 0.14 -0.04 1.64 1.72 1vspY1 LEU 25 HG 0.00 -0.04 -0.04 -0.04 1.64 1.52 1vspY1 LEU 25 HD13 0.00 -0.01 -0.22 -0.04 0.93 0.66 1vspY1 LEU 25 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 1vspY1 THR 26 H 0.00 0.25 0.03 -0.55 8.28 8.01 1vspY1 THR 26 HA -0.01 0.16 0.82 -0.75 4.39 4.61 1vspY1 THR 26 HB -0.01 0.01 0.02 -0.04 4.32 4.30 1vspY1 THR 26 HG23 -0.01 0.02 0.08 -0.04 1.22 1.27 1vspY1 PRO 27 HA -0.01 0.13 0.50 -0.51 4.44 4.55 1vspY1 PRO 27 HB2 -0.01 0.08 -0.09 -0.04 2.28 2.21 1vspY1 PRO 27 HB3 -0.01 -0.00 0.02 -0.04 2.02 2.00 1vspY1 PRO 27 HG2 -0.01 -0.01 0.05 -0.04 2.03 2.02 1vspY1 PRO 27 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1vspY1 PRO 27 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1vspY1 PRO 27 HD3 -0.01 0.27 0.21 -0.04 3.65 4.09 1vspY1 PRO 28 HA -0.02 0.01 0.69 -0.51 4.44 4.61 1vspY1 PRO 28 HB2 -0.02 0.05 0.07 -0.04 2.28 2.35 1vspY1 PRO 28 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 1vspY1 PRO 28 HG2 -0.01 0.06 0.19 -0.04 2.03 2.23 1vspY1 PRO 28 HG3 -0.01 0.01 0.12 -0.04 2.03 2.10 1vspY1 PRO 28 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1vspY1 PRO 28 HD3 -0.01 0.20 0.23 -0.04 3.65 4.02 1vspY1 ILE 29 H -0.02 0.05 0.14 -0.55 8.25 7.88 1vspY1 ILE 29 HA -0.02 0.07 0.15 -0.75 4.18 3.62 1vspY1 ILE 29 HB -0.03 -0.06 0.05 -0.04 1.89 1.81 1vspY1 ILE 29 HG12 -0.05 -0.01 -0.09 -0.04 1.49 1.31 1vspY1 ILE 29 HG13 -0.05 -0.01 -0.02 -0.04 1.21 1.09 1vspY1 ILE 29 HG23 -0.02 0.02 0.06 -0.04 0.93 0.95 1vspY1 ILE 29 HD13 -0.03 -0.01 0.09 -0.04 0.88 0.89 1vspY1 LEU 30 H -0.02 0.18 0.05 -0.55 8.37 8.03 1vspY1 LEU 30 HA -0.03 0.08 0.49 -0.75 4.35 4.13 1vspY1 LEU 30 HB2 -0.02 0.03 -0.25 -0.04 1.64 1.36 1vspY1 LEU 30 HB3 -0.02 -0.07 0.01 -0.04 1.64 1.52 1vspY1 LEU 30 HG -0.02 0.09 -0.17 -0.04 1.64 1.49 1vspY1 LEU 30 HD13 -0.02 0.00 0.07 -0.04 0.93 0.93 1vspY1 LEU 30 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.79 1vspY1 VAL 31 H -0.04 0.33 -0.25 -0.55 8.24 7.74 1vspY1 VAL 31 HA -0.01 0.17 0.87 -0.75 4.13 4.40 1vspY1 VAL 31 HB -0.00 -0.02 0.12 -0.04 2.12 2.18 1vspY1 VAL 31 HG13 -0.04 -0.04 -0.18 -0.04 0.97 0.67 1vspY1 VAL 31 HG23 -0.03 0.16 -0.01 -0.04 0.95 1.02 1vspY1 PRO 32 HA -0.01 0.07 0.52 -0.51 4.44 4.51 1vspY1 PRO 32 HB2 0.02 0.02 -0.02 -0.04 2.28 2.26 1vspY1 PRO 32 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1vspY1 PRO 32 HG2 0.02 0.03 0.06 -0.04 2.03 2.10 1vspY1 PRO 32 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1vspY1 PRO 32 HD2 0.02 0.10 0.18 -0.04 3.68 3.93 1vspY1 PRO 32 HD3 0.00 0.14 0.23 -0.04 3.65 3.98 1vspY1 CYS 33 H -0.01 0.12 0.01 -0.55 8.50 8.07 1vspY1 CYS 33 HA 0.03 0.09 0.32 -0.75 4.58 4.26 1vspY1 CYS 33 HB2 -0.08 -0.25 -0.17 -0.04 2.97 2.43 1vspY1 CYS 33 HB3 -0.06 0.01 0.02 -0.04 2.97 2.90 1vspY1 PRO 34 HA -0.01 0.09 0.25 -0.51 4.44 4.26 1vspY1 PRO 34 HB2 -0.04 -0.17 0.25 -0.04 2.28 2.28 1vspY1 PRO 34 HB3 -0.03 0.04 0.13 -0.04 2.02 2.11 1vspY1 PRO 34 HG2 -0.06 0.08 0.05 -0.04 2.03 2.06 1vspY1 PRO 34 HG3 -0.10 0.06 0.07 -0.04 2.03 2.01 1vspY1 PRO 34 HD2 0.07 0.14 0.08 -0.04 3.68 3.93 1vspY1 PRO 34 HD3 0.01 0.10 0.11 -0.04 3.65 3.82 1vspY1 GLU 35 H -0.03 0.06 0.11 -0.55 8.60 8.20 1vspY1 GLU 35 HA -0.01 0.02 0.35 -0.75 4.29 3.90 1vspY1 GLU 35 HB2 0.03 0.09 -0.20 -0.04 2.09 1.96 1vspY1 GLU 35 HB3 0.02 -0.16 0.27 -0.04 1.99 2.08 1vspY1 GLU 35 HG2 0.01 -0.10 0.08 -0.04 2.34 2.28 1vspY1 GLU 35 HG3 0.09 0.31 0.13 -0.04 2.34 2.82 1vspY1 CYS 36 H 0.01 0.04 0.22 -0.55 8.50 8.22 1vspY1 CYS 36 HA 0.00 0.04 0.44 -0.75 4.58 4.31 1vspY1 CYS 36 HB2 0.00 -0.21 0.25 -0.04 2.97 2.96 1vspY1 CYS 36 HB3 0.00 0.04 0.10 -0.04 2.97 3.08 1vspY1 LYS 37 H -0.01 -0.06 -0.09 -0.55 8.42 7.71 1vspY1 LYS 37 HA -0.01 0.09 0.33 -0.75 4.32 3.97 1vspY1 LYS 37 HB2 -0.01 0.38 0.32 -0.04 1.87 2.52 1vspY1 LYS 37 HB3 -0.01 -0.12 -0.04 -0.04 1.79 1.58 1vspY1 LYS 37 HG2 -0.01 0.03 -0.18 -0.04 1.46 1.26 1vspY1 LYS 37 HG3 -0.01 -0.01 -0.01 -0.04 1.46 1.39 1vspY1 LYS 37 HD2 -0.01 0.01 0.01 -0.04 1.69 1.67 1vspY1 LYS 37 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.57 1vspY1 LYS 37 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1vspY1 LYS 37 HE3 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1vspY1 ALA 38 H -0.02 0.42 0.10 -0.55 8.40 8.35 1vspY1 ALA 38 HA -0.03 0.10 0.67 -0.75 4.34 4.33 1vspY1 ALA 38 HB3 -0.06 -0.03 -0.02 -0.04 1.41 1.25 1vspY1 MET 39 H -0.05 0.06 0.02 -0.55 8.47 7.96 1vspY1 MET 39 HA -0.03 0.47 0.38 -0.75 4.52 4.58 1vspY1 MET 39 HB2 -0.02 0.23 0.14 -0.04 2.15 2.45 1vspY1 MET 39 HB3 -0.02 -0.02 0.07 -0.04 2.03 2.02 1vspY1 MET 39 HG2 -0.01 -0.00 -0.15 -0.04 2.63 2.43 1vspY1 MET 39 HG3 -0.02 -0.02 -0.10 -0.04 2.56 2.38 1vspY1 MET 39 HE3 -0.02 0.04 0.00 -0.04 2.10 2.08 1vspY1 LYS 40 H -0.07 0.08 -0.03 -0.55 8.42 7.84 1vspY1 LYS 40 HA -0.04 0.16 0.59 -0.75 4.32 4.28 1vspY1 LYS 40 HB2 -0.10 0.04 -0.08 -0.04 1.87 1.68 1vspY1 LYS 40 HB3 -0.06 -0.04 -0.06 -0.04 1.79 1.59 1vspY1 LYS 40 HG2 -0.07 0.03 -0.22 -0.04 1.46 1.16 1vspY1 LYS 40 HG3 -0.11 -0.14 -0.06 -0.04 1.46 1.11 1vspY1 LYS 40 HD2 -0.20 -0.01 -0.14 -0.04 1.69 1.30 1vspY1 LYS 40 HD3 -0.28 0.06 -0.12 -0.04 1.68 1.29 1vspY1 LYS 40 HE2 -0.06 -0.08 -0.18 -0.04 2.99 2.62 1vspY1 LYS 40 HE3 -0.06 0.03 -0.10 -0.04 2.99 2.82 1vspY1 PRO 41 HA -0.05 -0.04 0.23 -0.51 4.44 4.07 1vspY1 PRO 41 HB2 -0.05 0.03 0.05 -0.04 2.28 2.27 1vspY1 PRO 41 HB3 -0.04 0.31 0.11 -0.04 2.02 2.36 1vspY1 PRO 41 HG2 -0.03 -0.02 -0.07 -0.04 2.03 1.87 1vspY1 PRO 41 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 1vspY1 PRO 41 HD2 -0.03 0.01 0.16 -0.04 3.68 3.78 1vspY1 PRO 41 HD3 -0.03 0.24 0.21 -0.04 3.65 4.03 1vspY1 PRO 42 HA -0.37 -0.04 0.35 -0.51 4.44 3.87 1vspY1 PRO 42 HB2 -0.19 0.03 0.10 -0.04 2.28 2.19 1vspY1 PRO 42 HB3 -0.44 0.02 0.05 -0.04 2.02 1.61 1vspY1 PRO 42 HG2 -0.09 0.04 0.05 -0.04 2.03 1.98 1vspY1 PRO 42 HG3 -0.13 0.01 0.04 -0.04 2.03 1.91 1vspY1 PRO 42 HD2 -0.07 0.13 0.09 -0.04 3.68 3.78 1vspY1 PRO 42 HD3 -0.07 0.11 0.01 -0.04 3.65 3.65 1vspY1 HIS 43 H -0.15 0.09 0.19 -0.55 8.41 8.00 1vspY1 HIS 43 HA 0.16 0.02 0.35 -0.75 4.63 4.41 1vspY1 HIS 43 HB2 0.04 0.06 0.08 -0.04 3.26 3.40 1vspY1 HIS 43 HB3 0.07 -0.01 0.12 -0.04 3.20 3.33 1vspY1 HIS 43 HD2 0.02 0.04 -0.12 -0.04 6.97 6.86 1vspY1 HIS 43 HE1 0.03 0.00 0.00 -0.04 7.75 7.74 1vspY1 THR 44 H 0.03 0.28 -0.25 -0.55 8.28 7.78 1vspY1 THR 44 HA 0.06 0.12 0.45 -0.75 4.39 4.26 1vspY1 THR 44 HB -0.03 -0.04 -0.14 -0.04 4.32 4.08 1vspY1 THR 44 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 1vspY1 VAL 45 H 0.04 0.18 0.06 -0.55 8.24 7.98 1vspY1 VAL 45 HA 0.12 0.20 0.81 -0.75 4.13 4.51 1vspY1 VAL 45 HB 0.06 -0.02 0.11 -0.04 2.12 2.23 1vspY1 VAL 45 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.84 1vspY1 VAL 45 HG23 0.13 0.03 -0.22 -0.04 0.95 0.84 1vspY1 CYS 46 H 0.02 0.38 0.13 -0.55 8.50 8.49 1vspY1 CYS 46 HA 0.02 0.17 0.65 -0.75 4.58 4.66 1vspY1 CYS 46 HB2 -0.01 0.02 -0.05 -0.04 2.97 2.89 1vspY1 CYS 46 HB3 -0.00 -0.04 0.14 -0.04 2.97 3.02 1vspY1 PRO 47 HA 0.02 0.13 0.58 -0.51 4.44 4.66 1vspY1 PRO 47 HB2 0.01 0.03 0.03 -0.04 2.28 2.30 1vspY1 PRO 47 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 1vspY1 PRO 47 HG2 0.00 0.05 0.07 -0.04 2.03 2.11 1vspY1 PRO 47 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1vspY1 PRO 47 HD2 0.01 0.14 0.24 -0.04 3.68 4.03 1vspY1 PRO 47 HD3 0.01 0.15 0.15 -0.04 3.65 3.92 1vspY1 GLU 48 H -0.01 0.12 -0.20 -0.55 8.60 7.97 1vspY1 GLU 48 HA -0.00 0.05 0.42 -0.75 4.29 4.01 1vspY1 GLU 48 HB2 -0.02 -0.05 0.09 -0.04 2.09 2.07 1vspY1 GLU 48 HB3 -0.02 0.25 0.11 -0.04 1.99 2.29 1vspY1 GLU 48 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 1vspY1 GLU 48 HG3 -0.01 -0.08 0.05 -0.04 2.34 2.26 1vspY1 CYS 49 H 0.00 0.17 0.20 -0.55 8.50 8.33 1vspY1 CYS 49 HA 0.01 -0.15 0.40 -0.75 4.58 4.09 1vspY1 CYS 49 HB2 -0.00 -0.02 -0.05 -0.04 2.97 2.86 1vspY1 CYS 49 HB3 -0.03 0.12 -0.44 -0.04 2.97 2.58 1vspY1 GLY 50 H -0.01 0.17 -1.76 -0.55 8.43 6.28 1vspY1 GLY 50 HA2 0.04 0.36 0.32 -0.51 4.01 4.21 1vspY1 GLY 50 HA3 0.06 0.02 0.17 -0.51 4.01 3.75 1vspY1 TYR 51 H 0.13 0.83 0.36 -0.55 8.29 9.05 1vspY1 TYR 51 HA 0.08 0.05 0.21 -0.75 4.56 4.15 1vspY1 TYR 51 HB2 -0.01 0.16 -0.26 -0.04 3.06 2.91 1vspY1 TYR 51 HB3 -0.09 -0.81 0.23 -0.04 2.98 2.27 1vspY1 TYR 51 HD2 -0.11 -0.01 0.07 -0.04 7.15 7.06 1vspY1 TYR 51 HE2 -0.02 0.12 -0.01 -0.04 6.85 6.90 1vspY1 TYR 52 H 0.07 -0.30 0.19 -0.55 8.29 7.71 1vspY1 TYR 52 HA 0.06 0.06 0.28 -0.75 4.56 4.21 1vspY1 TYR 52 HB2 0.05 -0.01 0.23 -0.04 3.06 3.28 1vspY1 TYR 52 HB3 0.07 0.35 0.38 -0.04 2.98 3.73 1vspY1 TYR 52 HD2 0.08 0.03 -0.24 -0.04 7.15 6.98 1vspY1 TYR 52 HE2 0.08 0.01 -0.07 -0.04 6.85 6.82 1vspY1 ALA 53 H -0.25 -0.18 0.12 -0.55 8.40 7.54 1vspY1 ALA 53 HA -0.14 0.24 0.80 -0.75 4.34 4.48 1vspY1 ALA 53 HB3 -0.46 0.03 0.05 -0.04 1.41 0.99 1vspY1 GLY 54 H -0.08 0.14 -0.06 -0.55 8.43 7.88 1vspY1 GLY 54 HA2 -0.11 0.19 0.54 -0.51 4.01 4.11 1vspY1 GLY 54 HA3 -0.14 -0.02 0.32 -0.51 4.01 3.66 1vspY1 ARG 55 H -0.04 0.16 -0.05 -0.55 8.46 7.97 1vspY1 ARG 55 HA -0.00 0.04 0.40 -0.75 4.34 4.02 1vspY1 ARG 55 HB2 -0.02 0.20 -0.06 -0.04 1.90 1.98 1vspY1 ARG 55 HB3 -0.02 -0.02 0.02 -0.04 1.80 1.74 1vspY1 ARG 55 HG2 -0.01 0.00 -0.02 -0.04 1.67 1.60 1vspY1 ARG 55 HG3 -0.00 -0.01 -0.02 -0.04 1.67 1.59 1vspY1 ARG 55 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1vspY1 ARG 55 HD3 -0.01 0.03 0.00 -0.04 3.22 3.20 1vspY1 LYS 56 H 0.02 0.08 0.05 -0.55 8.42 8.02 1vspY1 LYS 56 HA 0.01 0.18 0.77 -0.75 4.32 4.53 1vspY1 LYS 56 HB2 0.03 0.04 -0.13 -0.04 1.87 1.78 1vspY1 LYS 56 HB3 0.01 0.10 -0.02 -0.04 1.79 1.84 1vspY1 LYS 56 HG2 0.03 0.12 -0.10 -0.04 1.46 1.47 1vspY1 LYS 56 HG3 -0.00 -0.35 -0.32 -0.04 1.46 0.75 1vspY1 LYS 56 HD2 0.05 -0.32 0.08 -0.04 1.69 1.46 1vspY1 LYS 56 HD3 0.10 0.13 -0.05 -0.04 1.68 1.81 1vspY1 LYS 56 HE2 0.01 -0.20 -0.10 -0.04 2.99 2.66 1vspY1 LYS 56 HE3 0.19 0.11 -0.20 -0.04 2.99 3.05 1vspY1 VAL 57 H 0.04 0.07 0.08 -0.55 8.24 7.88 1vspY1 VAL 57 HA 0.02 0.24 0.90 -0.75 4.13 4.53 1vspY1 VAL 57 HB 0.03 -0.07 -0.00 -0.04 2.12 2.03 1vspY1 VAL 57 HG13 0.03 -0.04 -0.38 -0.04 0.97 0.53 1vspY1 VAL 57 HG23 0.06 0.14 -0.14 -0.04 0.95 0.96 1vspY1 LEU 58 H 0.02 0.10 0.11 -0.55 8.37 8.05 1vspY1 LEU 58 HA 0.02 0.08 0.37 -0.75 4.35 4.07 1vspY1 LEU 58 HB2 0.02 0.02 0.08 -0.04 1.64 1.72 1vspY1 LEU 58 HB3 0.02 -0.06 0.05 -0.04 1.64 1.60 1vspY1 LEU 58 HG 0.01 0.04 -0.00 -0.04 1.64 1.65 1vspY1 LEU 58 HD13 0.01 -0.01 0.08 -0.04 0.93 0.97 1vspY1 LEU 58 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1vspY1 GLU 59 H 0.02 0.13 0.05 -0.55 8.60 8.25 1vspY1 GLU 59 HA 0.03 0.20 0.74 -0.75 4.29 4.51 1vspY1 GLU 59 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 1vspY1 GLU 59 HB3 0.05 0.06 -0.14 -0.04 1.99 1.92 1vspY1 GLU 59 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1vspY1 GLU 59 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 1vspY1 VAL 60 H 0.02 0.10 -0.14 -0.55 8.24 7.67 1vspY1 VAL 60 HA 0.01 0.25 0.62 -0.75 4.13 4.26 1vspY1 VAL 60 HB 0.01 0.01 0.05 -0.04 2.12 2.15 1vspY1 VAL 60 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 1vspY1 VAL 60 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85