============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 3 0.900 -71.110 -65.222 1.148 -99.200 -91.000 HIS 21 0.900 -63.567 -92.588 -9.368 -99.200 -91.000 HIS 22 0.900 -59.200 -90.043 -3.604 -99.200 -91.000 HIS 42 0.900 -39.765 -96.333 -23.425 -99.200 -91.000 TYR 50 0.840 -28.943 -98.404 -23.402 -99.200 -91.000 TYR 51 0.840 -25.152-101.369 -26.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kit51 ALA 2 HA 0.00 -0.02 0.14 -0.75 4.34 3.70 3kit51 ALA 2 HB3 -0.00 -0.02 0.09 -0.04 1.41 1.43 3kit51 LYS 3 H 0.02 0.18 0.06 -0.55 8.42 8.12 3kit51 LYS 3 HA 0.01 0.23 1.09 -0.75 4.32 4.89 3kit51 LYS 3 HB2 0.05 -0.20 0.14 -0.04 1.87 1.82 3kit51 LYS 3 HB3 0.02 0.02 -0.17 -0.04 1.79 1.62 3kit51 LYS 3 HG2 0.03 -0.02 -0.07 -0.04 1.46 1.35 3kit51 LYS 3 HG3 0.05 0.18 -0.64 -0.04 1.46 1.01 3kit51 LYS 3 HD2 0.05 -0.13 -0.00 -0.04 1.69 1.57 3kit51 LYS 3 HD3 0.03 -0.06 -0.03 -0.04 1.68 1.58 3kit51 LYS 3 HE2 0.02 -0.09 -0.03 -0.04 2.99 2.84 3kit51 LYS 3 HE3 0.03 1.00 0.05 -0.04 2.99 4.02 3kit51 HIS 4 H 0.12 0.07 0.10 -0.55 8.41 8.15 3kit51 HIS 4 HA 0.00 0.04 0.39 -0.75 4.63 4.31 3kit51 HIS 4 HB2 0.00 -0.04 0.19 -0.04 3.26 3.37 3kit51 HIS 4 HB3 0.00 0.06 0.23 -0.04 3.20 3.45 3kit51 HIS 4 HD2 0.00 0.02 -0.00 -0.04 6.97 6.94 3kit51 HIS 4 HE1 0.00 -0.02 0.01 -0.04 7.75 7.69 3kit51 PRO 5 HA 0.01 0.06 0.43 -0.51 4.44 4.42 3kit51 PRO 5 HB2 0.00 0.01 -0.01 -0.04 2.28 2.25 3kit51 PRO 5 HB3 -0.02 0.01 0.05 -0.04 2.02 2.02 3kit51 PRO 5 HG2 -0.03 0.03 0.06 -0.04 2.03 2.05 3kit51 PRO 5 HG3 -0.11 0.03 0.05 -0.04 2.03 1.96 3kit51 PRO 5 HD2 0.05 0.09 0.14 -0.04 3.68 3.92 3kit51 PRO 5 HD3 0.09 0.04 0.20 -0.04 3.65 3.93 3kit51 VAL 6 H 0.01 0.19 0.19 -0.55 8.24 8.09 3kit51 VAL 6 HA 0.02 0.16 0.78 -0.75 4.13 4.33 3kit51 VAL 6 HB 0.02 -0.05 -0.00 -0.04 2.12 2.05 3kit51 VAL 6 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 3kit51 VAL 6 HG23 0.03 0.05 -0.21 -0.04 0.95 0.77 3kit51 PRO 7 HA 0.00 -0.02 0.47 -0.51 4.44 4.39 3kit51 PRO 7 HB2 0.00 0.04 -0.03 -0.04 2.28 2.25 3kit51 PRO 7 HB3 0.01 0.02 0.09 -0.04 2.02 2.10 3kit51 PRO 7 HG2 0.01 0.03 0.07 -0.04 2.03 2.09 3kit51 PRO 7 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 3kit51 PRO 7 HD2 0.01 0.14 0.20 -0.04 3.68 3.99 3kit51 PRO 7 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 3kit51 LYS 8 H 0.00 0.09 0.21 -0.55 8.42 8.17 3kit51 LYS 8 HA 0.00 0.16 0.50 -0.75 4.32 4.23 3kit51 LYS 8 HB2 0.00 0.04 0.15 -0.04 1.87 2.02 3kit51 LYS 8 HB3 0.00 -0.04 0.09 -0.04 1.79 1.80 3kit51 LYS 8 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 3kit51 LYS 8 HG3 0.00 0.01 0.12 -0.04 1.46 1.55 3kit51 LYS 8 HD2 0.00 0.05 0.05 -0.04 1.69 1.75 3kit51 LYS 8 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 3kit51 LYS 8 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3kit51 LYS 8 HE3 0.00 -0.01 0.04 -0.04 2.99 2.98 3kit51 LYS 9 H 0.00 0.14 -0.14 -0.55 8.42 7.87 3kit51 LYS 9 HA 0.00 0.14 0.64 -0.75 4.32 4.35 3kit51 LYS 9 HB2 0.00 -0.08 -0.06 -0.04 1.87 1.68 3kit51 LYS 9 HB3 0.00 0.10 -0.05 -0.04 1.79 1.79 3kit51 LYS 9 HG2 0.00 0.14 -0.40 -0.04 1.46 1.16 3kit51 LYS 9 HG3 0.00 -0.05 -0.07 -0.04 1.46 1.30 3kit51 LYS 9 HD2 0.00 -0.04 0.05 -0.04 1.69 1.66 3kit51 LYS 9 HD3 0.00 0.04 0.18 -0.04 1.68 1.86 3kit51 LYS 9 HE2 0.00 0.06 0.03 -0.04 2.99 3.04 3kit51 LYS 9 HE3 0.00 -0.05 0.01 -0.04 2.99 2.91 3kit51 LYS 10 H 0.00 0.13 0.08 -0.55 8.42 8.07 3kit51 LYS 10 HA 0.00 0.05 0.39 -0.75 4.32 4.01 3kit51 LYS 10 HB2 0.00 0.04 0.09 -0.04 1.87 1.96 3kit51 LYS 10 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 3kit51 LYS 10 HG2 -0.00 0.09 -0.36 -0.04 1.46 1.16 3kit51 LYS 10 HG3 0.00 0.00 0.01 -0.04 1.46 1.43 3kit51 LYS 10 HD2 0.00 0.01 -0.01 -0.04 1.69 1.65 3kit51 LYS 10 HD3 0.00 -0.04 -0.06 -0.04 1.68 1.54 3kit51 LYS 10 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.88 3kit51 LYS 10 HE3 0.00 0.02 -0.02 -0.04 2.99 2.96 3kit51 THR 11 H 0.00 0.11 0.16 -0.55 8.28 8.00 3kit51 THR 11 HA -0.00 0.07 0.50 -0.75 4.39 4.20 3kit51 THR 11 HB -0.00 -0.01 0.05 -0.04 4.32 4.31 3kit51 THR 11 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 3kit51 SER 12 H -0.00 0.13 0.17 -0.55 8.46 8.21 3kit51 SER 12 HA -0.00 0.14 0.40 -0.75 4.49 4.27 3kit51 SER 12 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 3kit51 SER 12 HB3 -0.00 0.16 0.16 -0.04 3.93 4.21 3kit51 LYS 13 H -0.01 0.20 0.20 -0.55 8.42 8.26 3kit51 LYS 13 HA -0.01 0.13 0.40 -0.75 4.32 4.09 3kit51 LYS 13 HB2 -0.01 -0.04 0.12 -0.04 1.87 1.90 3kit51 LYS 13 HB3 -0.01 0.05 0.05 -0.04 1.79 1.84 3kit51 LYS 13 HG2 -0.01 0.06 0.07 -0.04 1.46 1.54 3kit51 LYS 13 HG3 -0.00 -0.01 0.13 -0.04 1.46 1.54 3kit51 LYS 13 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.67 3kit51 LYS 13 HD3 -0.00 0.03 0.03 -0.04 1.68 1.70 3kit51 LYS 13 HE2 -0.00 0.03 0.02 -0.04 2.99 3.00 3kit51 LYS 13 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 3kit51 ALA 14 H -0.01 0.05 -0.23 -0.55 8.40 7.66 3kit51 ALA 14 HA -0.01 0.12 0.39 -0.75 4.34 4.09 3kit51 ALA 14 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 3kit51 ARG 15 H -0.01 0.06 -0.22 -0.55 8.46 7.74 3kit51 ARG 15 HA -0.01 0.11 0.48 -0.75 4.34 4.17 3kit51 ARG 15 HB2 -0.00 -0.06 0.09 -0.04 1.90 1.88 3kit51 ARG 15 HB3 -0.01 0.02 0.02 -0.04 1.80 1.80 3kit51 ARG 15 HG2 -0.00 0.04 -0.00 -0.04 1.67 1.66 3kit51 ARG 15 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 3kit51 ARG 15 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.16 3kit51 ARG 15 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 3kit51 ARG 16 H -0.01 0.56 -0.26 -0.55 8.46 8.19 3kit51 ARG 16 HA -0.02 0.06 0.44 -0.75 4.34 4.07 3kit51 ARG 16 HB2 -0.01 -0.01 0.01 -0.04 1.90 1.85 3kit51 ARG 16 HB3 -0.02 0.03 0.13 -0.04 1.80 1.91 3kit51 ARG 16 HG2 -0.03 0.03 -0.32 -0.04 1.67 1.31 3kit51 ARG 16 HG3 -0.03 -0.02 -0.09 -0.04 1.67 1.49 3kit51 ARG 16 HD2 -0.01 0.00 -0.05 -0.04 3.22 3.13 3kit51 ARG 16 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 3kit51 ASP 17 H -0.03 0.67 -0.01 -0.55 8.40 8.49 3kit51 ASP 17 HA -0.06 0.04 0.41 -0.75 4.63 4.26 3kit51 ASP 17 HB2 -0.03 0.06 0.14 -0.04 2.71 2.83 3kit51 ASP 17 HB3 -0.04 -0.02 0.01 -0.04 2.70 2.61 3kit51 ALA 18 H -0.03 0.48 -0.26 -0.55 8.40 8.05 3kit51 ALA 18 HA -0.04 0.02 0.39 -0.75 4.34 3.95 3kit51 ALA 18 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 3kit51 ARG 19 H -0.04 0.39 -0.51 -0.55 8.46 7.74 3kit51 ARG 19 HA 0.03 0.02 0.47 -0.75 4.34 4.11 3kit51 ARG 19 HB2 -0.01 0.01 0.15 -0.04 1.90 2.01 3kit51 ARG 19 HB3 -0.06 0.28 0.19 -0.04 1.80 2.17 3kit51 ARG 19 HG2 -0.01 -0.03 -0.10 -0.04 1.67 1.49 3kit51 ARG 19 HG3 0.03 -0.05 0.06 -0.04 1.67 1.67 3kit51 ARG 19 HD2 -0.02 0.02 -0.04 -0.04 3.22 3.14 3kit51 ARG 19 HD3 0.04 -0.03 -0.01 -0.04 3.22 3.17 3kit51 ARG 20 H -0.16 0.36 -0.32 -0.55 8.46 7.80 3kit51 ARG 20 HA -0.89 0.11 0.65 -0.75 4.34 3.45 3kit51 ARG 20 HB2 -0.19 0.11 0.11 -0.04 1.90 1.89 3kit51 ARG 20 HB3 -0.37 -0.06 0.16 -0.04 1.80 1.49 3kit51 ARG 20 HG2 -0.72 -0.01 -0.03 -0.04 1.67 0.87 3kit51 ARG 20 HG3 -0.26 0.14 0.01 -0.04 1.67 1.51 3kit51 ARG 20 HD2 -0.09 -0.03 -0.04 -0.04 3.22 3.02 3kit51 ARG 20 HD3 -0.07 -0.02 -0.01 -0.04 3.22 3.09 3kit51 SER 21 H -0.09 0.41 -0.62 -0.55 8.46 7.61 3kit51 SER 21 HA -0.11 0.02 0.32 -0.75 4.49 3.97 3kit51 SER 21 HB2 -0.21 -0.06 0.10 -0.04 3.95 3.74 3kit51 SER 21 HB3 -0.13 0.08 0.16 -0.04 3.93 4.00 3kit51 HIS 22 H 0.09 0.19 -0.45 -0.55 8.41 7.69 3kit51 HIS 22 HA 0.05 0.15 0.70 -0.75 4.63 4.78 3kit51 HIS 22 HB2 0.13 0.05 -0.00 -0.04 3.26 3.40 3kit51 HIS 22 HB3 0.06 0.00 0.11 -0.04 3.20 3.32 3kit51 HIS 22 HD2 0.03 0.16 0.04 -0.04 6.97 7.15 3kit51 HIS 22 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 3kit51 HIS 23 H 0.22 0.54 -0.27 -0.55 8.41 8.36 3kit51 HIS 23 HA 0.04 0.07 0.40 -0.75 4.63 4.39 3kit51 HIS 23 HB2 0.02 0.24 0.18 -0.04 3.26 3.65 3kit51 HIS 23 HB3 0.02 -0.06 0.05 -0.04 3.20 3.16 3kit51 HIS 23 HD2 0.01 -0.03 0.01 -0.04 6.97 6.93 3kit51 HIS 23 HE1 0.04 0.01 -0.04 -0.04 7.75 7.72 3kit51 ALA 24 H 0.08 0.10 -0.46 -0.55 8.40 7.58 3kit51 ALA 24 HA 0.04 -0.08 0.32 -0.75 4.34 3.87 3kit51 ALA 24 HB3 0.02 0.02 0.00 -0.04 1.41 1.41 3kit51 LEU 25 H 0.02 0.03 0.17 -0.55 8.37 8.04 3kit51 LEU 25 HA 0.01 0.17 0.78 -0.75 4.35 4.55 3kit51 LEU 25 HB2 0.01 -0.06 0.13 -0.04 1.64 1.69 3kit51 LEU 25 HB3 0.01 -0.01 -0.09 -0.04 1.64 1.52 3kit51 LEU 25 HG 0.00 0.07 0.02 -0.04 1.64 1.69 3kit51 LEU 25 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.86 3kit51 LEU 25 HD23 0.00 -0.01 0.06 -0.04 0.89 0.90 3kit51 THR 26 H 0.01 0.15 0.14 -0.55 8.28 8.03 3kit51 THR 26 HA 0.01 0.19 0.81 -0.75 4.39 4.65 3kit51 THR 26 HB 0.01 0.01 0.04 -0.04 4.32 4.35 3kit51 THR 26 HG23 0.00 0.01 -0.01 -0.04 1.22 1.18 3kit51 PRO 27 HA 0.01 0.05 0.37 -0.51 4.44 4.36 3kit51 PRO 27 HB2 0.01 -0.00 -0.02 -0.04 2.28 2.22 3kit51 PRO 27 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 3kit51 PRO 27 HG2 0.01 -0.00 0.07 -0.04 2.03 2.06 3kit51 PRO 27 HG3 0.01 0.03 0.06 -0.04 2.03 2.08 3kit51 PRO 27 HD2 0.01 0.06 0.18 -0.04 3.68 3.88 3kit51 PRO 27 HD3 0.01 0.29 0.30 -0.04 3.65 4.21 3kit51 PRO 28 HA 0.01 0.05 0.50 -0.51 4.44 4.48 3kit51 PRO 28 HB2 0.01 0.06 -0.06 -0.04 2.28 2.24 3kit51 PRO 28 HB3 0.01 0.01 0.10 -0.04 2.02 2.09 3kit51 PRO 28 HG2 0.01 0.01 0.06 -0.04 2.03 2.06 3kit51 PRO 28 HG3 0.01 0.01 0.05 -0.04 2.03 2.05 3kit51 PRO 28 HD2 0.01 0.05 0.18 -0.04 3.68 3.87 3kit51 PRO 28 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 3kit51 THR 29 H 0.01 0.10 0.18 -0.55 8.28 8.02 3kit51 THR 29 HA 0.01 0.08 0.55 -0.75 4.39 4.28 3kit51 THR 29 HB 0.02 0.01 0.06 -0.04 4.32 4.37 3kit51 THR 29 HG23 0.01 0.01 0.08 -0.04 1.22 1.28 3kit51 LEU 30 H 0.01 0.19 0.21 -0.55 8.37 8.24 3kit51 LEU 30 HA 0.01 0.20 0.87 -0.75 4.35 4.67 3kit51 LEU 30 HB2 0.01 -0.03 -0.05 -0.04 1.64 1.53 3kit51 LEU 30 HB3 0.01 -0.00 -0.13 -0.04 1.64 1.47 3kit51 LEU 30 HG 0.01 0.01 -0.77 -0.04 1.64 0.85 3kit51 LEU 30 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.74 3kit51 LEU 30 HD23 0.01 0.01 -0.36 -0.04 0.89 0.51 3kit51 VAL 31 H 0.00 0.70 0.29 -0.55 8.24 8.67 3kit51 VAL 31 HA 0.00 0.15 0.87 -0.75 4.13 4.40 3kit51 VAL 31 HB -0.01 0.06 0.09 -0.04 2.12 2.21 3kit51 VAL 31 HG13 -0.00 -0.03 -0.19 -0.04 0.97 0.71 3kit51 VAL 31 HG23 -0.03 0.02 -0.17 -0.04 0.95 0.74 3kit51 PRO 32 HA 0.00 0.11 0.59 -0.51 4.44 4.63 3kit51 PRO 32 HB2 0.00 -0.03 0.01 -0.04 2.28 2.22 3kit51 PRO 32 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 3kit51 PRO 32 HG2 0.00 -0.01 0.07 -0.04 2.03 2.05 3kit51 PRO 32 HG3 0.00 0.03 0.03 -0.04 2.03 2.05 3kit51 PRO 32 HD2 0.00 0.07 0.22 -0.04 3.68 3.93 3kit51 PRO 32 HD3 0.00 0.12 0.21 -0.04 3.65 3.93 3kit51 CYS 33 H 0.01 0.53 0.29 -0.55 8.50 8.78 3kit51 CYS 33 HA 0.02 0.04 0.53 -0.75 4.58 4.41 3kit51 CYS 33 HB2 0.02 -0.14 -0.03 -0.04 2.97 2.78 3kit51 CYS 33 HB3 0.01 0.35 0.10 -0.04 2.97 3.39 3kit51 PRO 34 HA 0.01 -0.06 0.41 -0.51 4.44 4.29 3kit51 PRO 34 HB2 0.03 -0.03 0.08 -0.04 2.28 2.33 3kit51 PRO 34 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 3kit51 PRO 34 HG2 0.10 0.02 0.13 -0.04 2.03 2.24 3kit51 PRO 34 HG3 0.06 -0.03 0.09 -0.04 2.03 2.11 3kit51 PRO 34 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 3kit51 PRO 34 HD3 0.02 0.30 0.25 -0.04 3.65 4.17 3kit51 GLU 35 H -0.00 0.08 0.26 -0.55 8.60 8.40 3kit51 GLU 35 HA -0.03 -0.14 0.34 -0.75 4.29 3.71 3kit51 GLU 35 HB2 -0.03 0.43 0.61 -0.04 2.09 3.05 3kit51 GLU 35 HB3 -0.05 -0.03 0.25 -0.04 1.99 2.11 3kit51 GLU 35 HG2 -0.07 -0.06 -0.16 -0.04 2.34 2.00 3kit51 GLU 35 HG3 -0.16 -0.01 0.07 -0.04 2.34 2.21 3kit51 CYS 36 H -0.01 -0.06 0.14 -0.55 8.50 8.02 3kit51 CYS 36 HA -0.01 -0.11 0.39 -0.75 4.58 4.09 3kit51 CYS 36 HB2 -0.00 -0.18 0.19 -0.04 2.97 2.93 3kit51 CYS 36 HB3 -0.01 0.05 0.18 -0.04 2.97 3.14 3kit51 LYS 37 H -0.00 0.05 0.17 -0.55 8.42 8.08 3kit51 LYS 37 HA -0.00 0.06 0.45 -0.75 4.32 4.08 3kit51 LYS 37 HB2 0.00 0.02 0.02 -0.04 1.87 1.87 3kit51 LYS 37 HB3 -0.00 -0.02 0.14 -0.04 1.79 1.87 3kit51 LYS 37 HG2 -0.00 -0.04 0.18 -0.04 1.46 1.56 3kit51 LYS 37 HG3 0.00 -0.02 0.09 -0.04 1.46 1.49 3kit51 LYS 37 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.70 3kit51 LYS 37 HD3 -0.00 0.00 0.04 -0.04 1.68 1.69 3kit51 LYS 37 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 3kit51 LYS 37 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.96 3kit51 ALA 38 H 0.00 -0.03 -0.04 -0.55 8.40 7.79 3kit51 ALA 38 HA 0.00 -0.09 0.35 -0.75 4.34 3.86 3kit51 ALA 38 HB3 0.01 0.04 0.06 -0.04 1.41 1.48 3kit51 MET 39 H 0.01 0.03 0.19 -0.55 8.47 8.15 3kit51 MET 39 HA 0.01 0.20 1.10 -0.75 4.52 5.07 3kit51 MET 39 HB2 0.00 -0.09 0.04 -0.04 2.15 2.06 3kit51 MET 39 HB3 0.00 0.03 -0.04 -0.04 2.03 1.99 3kit51 MET 39 HG2 0.00 0.05 -0.10 -0.04 2.63 2.54 3kit51 MET 39 HG3 0.00 -0.05 -0.08 -0.04 2.56 2.39 3kit51 MET 39 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.98 3kit51 LYS 40 H 0.00 0.61 0.30 -0.55 8.42 8.78 3kit51 LYS 40 HA 0.01 0.08 0.59 -0.75 4.32 4.25 3kit51 LYS 40 HB2 0.01 -0.00 0.04 -0.04 1.87 1.88 3kit51 LYS 40 HB3 0.01 0.01 -0.25 -0.04 1.79 1.52 3kit51 LYS 40 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 3kit51 LYS 40 HG3 -0.01 0.19 -0.22 -0.04 1.46 1.39 3kit51 LYS 40 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 3kit51 LYS 40 HD3 0.02 -0.13 -0.10 -0.04 1.68 1.43 3kit51 LYS 40 HE2 0.02 -0.05 -0.22 -0.04 2.99 2.70 3kit51 LYS 40 HE3 0.03 0.06 -0.15 -0.04 2.99 2.89 3kit51 PRO 41 HA 0.01 0.23 0.75 -0.51 4.44 4.92 3kit51 PRO 41 HB2 0.03 0.08 0.07 -0.04 2.28 2.42 3kit51 PRO 41 HB3 0.01 0.02 0.15 -0.04 2.02 2.17 3kit51 PRO 41 HG2 0.01 0.02 0.01 -0.04 2.03 2.02 3kit51 PRO 41 HG3 0.01 -0.01 0.04 -0.04 2.03 2.03 3kit51 PRO 41 HD2 0.01 0.04 0.17 -0.04 3.68 3.85 3kit51 PRO 41 HD3 0.01 0.10 0.13 -0.04 3.65 3.84 3kit51 PRO 42 HA -0.09 0.08 0.42 -0.51 4.44 4.33 3kit51 PRO 42 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.22 3kit51 PRO 42 HB3 -0.04 0.03 0.07 -0.04 2.02 2.04 3kit51 PRO 42 HG2 0.17 0.02 -0.01 -0.04 2.03 2.16 3kit51 PRO 42 HG3 0.09 0.02 -0.01 -0.04 2.03 2.08 3kit51 PRO 42 HD2 0.04 0.23 0.17 -0.04 3.68 4.08 3kit51 PRO 42 HD3 0.02 0.08 -0.02 -0.04 3.65 3.69 3kit51 HIS 43 H -0.42 0.12 0.13 -0.55 8.41 7.69 3kit51 HIS 43 HA -0.08 -0.02 0.30 -0.75 4.63 4.08 3kit51 HIS 43 HB2 -0.03 0.21 -0.14 -0.04 3.26 3.27 3kit51 HIS 43 HB3 -0.04 -0.04 0.15 -0.04 3.20 3.22 3kit51 HIS 43 HD2 -0.04 -0.00 0.02 -0.04 6.97 6.90 3kit51 HIS 43 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 3kit51 THR 44 H -0.04 0.27 -0.45 -0.55 8.28 7.51 3kit51 THR 44 HA -0.02 0.13 0.90 -0.75 4.39 4.65 3kit51 THR 44 HB 0.00 -0.05 -0.19 -0.04 4.32 4.04 3kit51 THR 44 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.08 3kit51 VAL 45 H -0.02 0.15 0.04 -0.55 8.24 7.87 3kit51 VAL 45 HA 0.01 0.15 0.54 -0.75 4.13 4.07 3kit51 VAL 45 HB 0.02 -0.00 0.13 -0.04 2.12 2.23 3kit51 VAL 45 HG13 0.10 -0.01 -0.34 -0.04 0.97 0.68 3kit51 VAL 45 HG23 -0.02 -0.00 -0.09 -0.04 0.95 0.79 3kit51 CYS 46 H 0.04 0.29 -0.05 -0.55 8.50 8.24 3kit51 CYS 46 HA 0.02 0.35 1.27 -0.75 4.58 5.47 3kit51 CYS 46 HB2 0.02 0.02 -0.11 -0.04 2.97 2.86 3kit51 CYS 46 HB3 0.02 0.10 -0.05 -0.04 2.97 3.00 3kit51 PRO 47 HA 0.03 -0.09 0.32 -0.51 4.44 4.18 3kit51 PRO 47 HB2 0.01 0.05 -0.01 -0.04 2.28 2.29 3kit51 PRO 47 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 3kit51 PRO 47 HG2 0.01 0.02 0.01 -0.04 2.03 2.04 3kit51 PRO 47 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 3kit51 PRO 47 HD2 0.02 0.12 0.23 -0.04 3.68 4.01 3kit51 PRO 47 HD3 0.02 0.19 0.21 -0.04 3.65 4.03 3kit51 GLU 48 H 0.02 0.13 -0.61 -0.55 8.60 7.58 3kit51 GLU 48 HA 0.01 0.07 0.60 -0.75 4.29 4.22 3kit51 GLU 48 HB2 0.01 0.08 0.07 -0.04 2.09 2.21 3kit51 GLU 48 HB3 0.01 -0.04 0.16 -0.04 1.99 2.08 3kit51 GLU 48 HG2 0.01 -0.00 -0.02 -0.04 2.34 2.28 3kit51 GLU 48 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 3kit51 CYS 49 H 0.01 0.40 -0.36 -0.55 8.50 8.00 3kit51 CYS 49 HA 0.00 -0.10 0.25 -0.75 4.58 3.97 3kit51 CYS 49 HB2 -0.01 -0.07 0.26 -0.04 2.97 3.11 3kit51 CYS 49 HB3 0.00 0.01 0.41 -0.04 2.97 3.35 3kit51 GLY 50 H 0.03 -0.03 -0.07 -0.55 8.43 7.81 3kit51 GLY 50 HA2 0.05 -0.06 0.06 -0.51 4.01 3.56 3kit51 GLY 50 HA3 0.03 -0.13 0.29 -0.51 4.01 3.69 3kit51 TYR 51 H 0.10 -0.12 -0.15 -0.55 8.29 7.58 3kit51 TYR 51 HA 0.02 0.36 0.79 -0.75 4.56 4.98 3kit51 TYR 51 HB2 0.03 0.03 -0.08 -0.04 3.06 3.00 3kit51 TYR 51 HB3 0.05 -0.09 0.00 -0.04 2.98 2.90 3kit51 TYR 51 HD2 0.05 0.07 -0.05 -0.04 7.15 7.18 3kit51 TYR 51 HE2 0.06 0.03 -0.03 -0.04 6.85 6.87 3kit51 TYR 52 H -0.96 0.11 -0.02 -0.55 8.29 6.87 3kit51 TYR 52 HA -0.42 0.26 0.77 -0.75 4.56 4.41 3kit51 TYR 52 HB2 -1.72 0.04 -0.00 -0.04 3.06 1.33 3kit51 TYR 52 HB3 -0.90 -0.04 0.16 -0.04 2.98 2.15 3kit51 TYR 52 HD2 -0.17 0.01 0.03 -0.04 7.15 6.98 3kit51 TYR 52 HE2 -0.05 -0.02 0.01 -0.04 6.85 6.75 3kit51 ALA 53 H -0.05 0.18 -0.36 -0.55 8.40 7.63 3kit51 ALA 53 HA 0.04 0.11 0.29 -0.75 4.34 4.03 3kit51 ALA 53 HB3 0.06 0.08 0.09 -0.04 1.41 1.60 3kit51 GLY 54 H 0.04 0.20 0.07 -0.55 8.43 8.20 3kit51 GLY 54 HA2 0.02 0.15 0.87 -0.51 4.01 4.53 3kit51 GLY 54 HA3 0.02 0.06 0.28 -0.51 4.01 3.87 3kit51 ARG 55 H 0.02 0.13 0.03 -0.55 8.46 8.10 3kit51 ARG 55 HA 0.03 0.20 0.71 -0.75 4.34 4.53 3kit51 ARG 55 HB2 0.04 -0.16 0.12 -0.04 1.90 1.86 3kit51 ARG 55 HB3 0.04 0.08 -0.02 -0.04 1.80 1.86 3kit51 ARG 55 HG2 0.08 0.08 -0.21 -0.04 1.67 1.57 3kit51 ARG 55 HG3 0.07 0.18 -0.18 -0.04 1.67 1.70 3kit51 ARG 55 HD2 0.05 0.12 -0.23 -0.04 3.22 3.12 3kit51 ARG 55 HD3 0.14 -0.13 -0.16 -0.04 3.22 3.03 3kit51 LYS 56 H 0.02 0.13 0.05 -0.55 8.42 8.06 3kit51 LYS 56 HA 0.01 0.08 0.20 -0.75 4.32 3.86 3kit51 LYS 56 HB2 0.01 0.32 0.20 -0.04 1.87 2.36 3kit51 LYS 56 HB3 0.01 0.02 0.10 -0.04 1.79 1.87 3kit51 LYS 56 HG2 0.00 0.04 -0.03 -0.04 1.46 1.43 3kit51 LYS 56 HG3 0.01 -0.19 -0.19 -0.04 1.46 1.05 3kit51 LYS 56 HD2 0.01 0.02 -0.06 -0.04 1.69 1.62 3kit51 LYS 56 HD3 0.01 -0.00 -0.08 -0.04 1.68 1.56 3kit51 LYS 56 HE2 0.01 -0.21 -0.31 -0.04 2.99 2.44 3kit51 LYS 56 HE3 0.01 0.40 -0.23 -0.04 2.99 3.13