============================================================================= 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. TYR 8 0.840 21.536 -2.053 1.136 -99.200 -91.000 PHE 17 1.000 12.044 2.375 7.881 -99.200 -91.000 HIS 18 0.900 16.985 0.069 3.416 -99.200 -91.000 HIS 36 0.900 21.447 4.594 1.521 -99.200 -91.000 HIS 39 0.900 29.753 7.361 11.650 -99.200 -91.000 HIS 44 0.900 29.989 6.484 18.991 -99.200 -91.000 TRP 61 1.040 8.536 8.735 17.100 -99.200 -91.000 TRP6 61 1.020 7.443 7.572 18.848 -99.200 -91.000 TYR 73 0.840 18.925 -5.048 4.899 -99.200 -91.000 TRP 112 1.040 27.832 1.073 -3.126 -99.200 -91.000 TRP6 112 1.020 25.477 0.708 -3.027 -99.200 -91.000 PHE 120 1.000 32.062 4.281 -0.961 -99.200 -91.000 TYR 123 0.840 37.893 3.807 2.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i2vA1 SER 0 HA -0.01 0.02 0.22 -0.75 4.49 3.97 3i2vA1 SER 0 HB2 -0.01 -0.10 0.15 -0.04 3.95 3.95 3i2vA1 SER 0 HB3 -0.03 0.21 0.24 -0.04 3.93 4.32 3i2vA1 ARG 1 H 0.02 0.23 0.20 -0.55 8.46 8.35 3i2vA1 ARG 1 HA 0.03 0.08 1.06 -0.75 4.34 4.76 3i2vA1 ARG 1 HB2 0.02 -0.03 -0.03 -0.04 1.90 1.82 3i2vA1 ARG 1 HB3 0.03 -0.03 0.12 -0.04 1.80 1.87 3i2vA1 ARG 1 HG2 0.01 0.07 -0.44 -0.04 1.67 1.27 3i2vA1 ARG 1 HG3 0.01 0.09 -0.12 -0.04 1.67 1.61 3i2vA1 ARG 1 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 3i2vA1 ARG 1 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3i2vA1 VAL 2 H 0.07 0.63 0.36 -0.55 8.24 8.75 3i2vA1 VAL 2 HA 0.09 0.14 0.75 -0.75 4.13 4.36 3i2vA1 VAL 2 HB 0.25 0.08 -0.19 -0.04 2.12 2.21 3i2vA1 VAL 2 HG13 0.22 0.00 -0.28 -0.04 0.97 0.88 3i2vA1 VAL 2 HG23 0.13 0.05 -0.08 -0.04 0.95 1.01 3i2vA1 SER 3 H 0.06 0.17 0.14 -0.55 8.46 8.28 3i2vA1 SER 3 HA 0.05 0.15 0.70 -0.75 4.49 4.64 3i2vA1 SER 3 HB2 0.03 0.05 0.16 -0.04 3.95 4.15 3i2vA1 SER 3 HB3 0.03 0.12 0.15 -0.04 3.93 4.20 3i2vA1 VAL 4 H 0.06 0.26 0.18 -0.55 8.24 8.19 3i2vA1 VAL 4 HA 0.19 0.09 0.33 -0.75 4.13 3.98 3i2vA1 VAL 4 HB 0.10 0.18 0.02 -0.04 2.12 2.38 3i2vA1 VAL 4 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 3i2vA1 VAL 4 HG23 0.28 0.00 -0.16 -0.04 0.95 1.02 3i2vA1 THR 5 H 0.03 0.06 -0.17 -0.55 8.28 7.65 3i2vA1 THR 5 HA -0.03 0.17 0.44 -0.75 4.39 4.22 3i2vA1 THR 5 HB -0.03 0.08 -0.00 -0.04 4.32 4.33 3i2vA1 THR 5 HG23 -0.04 0.03 -0.02 -0.04 1.22 1.15 3i2vA1 ASP 6 H 0.03 0.00 -0.25 -0.55 8.40 7.63 3i2vA1 ASP 6 HA -0.03 0.12 0.51 -0.75 4.63 4.48 3i2vA1 ASP 6 HB2 0.04 -0.06 0.10 -0.04 2.71 2.76 3i2vA1 ASP 6 HB3 0.02 0.08 -0.03 -0.04 2.70 2.72 3i2vA1 TYR 7 H 0.12 0.48 -0.27 -0.55 8.29 8.07 3i2vA1 TYR 7 HA -0.24 0.06 0.32 -0.75 4.56 3.94 3i2vA1 TYR 7 HB2 -0.05 -0.02 -0.06 -0.04 3.06 2.88 3i2vA1 TYR 7 HB3 0.07 0.07 0.03 -0.04 2.98 3.11 3i2vA1 TYR 7 HD2 -0.29 0.02 -0.16 -0.04 7.15 6.69 3i2vA1 TYR 7 HE2 -0.27 0.03 -0.16 -0.04 6.85 6.41 3i2vA1 LYS 8 H 0.05 0.50 -0.21 -0.55 8.42 8.21 3i2vA1 LYS 8 HA -0.05 0.01 0.40 -0.75 4.32 3.93 3i2vA1 LYS 8 HB2 -0.09 -0.01 0.09 -0.04 1.87 1.82 3i2vA1 LYS 8 HB3 -0.09 0.07 0.15 -0.04 1.79 1.88 3i2vA1 LYS 8 HG2 -0.23 0.02 -0.01 -0.04 1.46 1.20 3i2vA1 LYS 8 HG3 -0.12 0.02 -0.18 -0.04 1.46 1.14 3i2vA1 LYS 8 HD2 -0.03 -0.05 0.07 -0.04 1.69 1.63 3i2vA1 LYS 8 HD3 -0.11 -0.04 0.01 -0.04 1.68 1.50 3i2vA1 LYS 8 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.88 3i2vA1 LYS 8 HE3 -0.30 0.04 -0.02 -0.04 2.99 2.67 3i2vA1 ARG 9 H -0.11 0.42 -0.26 -0.55 8.46 7.96 3i2vA1 ARG 9 HA -0.10 0.03 0.38 -0.75 4.34 3.90 3i2vA1 ARG 9 HB2 -0.08 0.05 0.18 -0.04 1.90 2.01 3i2vA1 ARG 9 HB3 -0.07 -0.01 -0.03 -0.04 1.80 1.65 3i2vA1 ARG 9 HG2 -0.06 -0.00 0.01 -0.04 1.67 1.58 3i2vA1 ARG 9 HG3 -0.06 0.03 0.01 -0.04 1.67 1.61 3i2vA1 ARG 9 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 3i2vA1 ARG 9 HD3 -0.04 -0.01 -0.03 -0.04 3.22 3.10 3i2vA1 LEU 10 H -0.23 0.53 -0.12 -0.55 8.37 8.00 3i2vA1 LEU 10 HA -0.17 0.01 0.51 -0.75 4.35 3.96 3i2vA1 LEU 10 HB2 -0.25 -0.05 0.04 -0.04 1.64 1.34 3i2vA1 LEU 10 HB3 -0.53 0.07 0.13 -0.04 1.64 1.27 3i2vA1 LEU 10 HG -0.69 0.07 -0.63 -0.04 1.64 0.35 3i2vA1 LEU 10 HD13 -0.14 0.00 -0.11 -0.04 0.93 0.64 3i2vA1 LEU 10 HD23 -0.85 -0.02 -0.16 -0.04 0.89 -0.18 3i2vA1 LEU 11 H -0.55 0.62 -0.17 -0.55 8.37 7.72 3i2vA1 LEU 11 HA -0.17 0.04 0.35 -0.75 4.35 3.82 3i2vA1 LEU 11 HB2 -0.63 -0.04 0.04 -0.04 1.64 0.96 3i2vA1 LEU 11 HB3 -0.20 0.11 0.16 -0.04 1.64 1.67 3i2vA1 LEU 11 HG -0.09 0.04 -0.17 -0.04 1.64 1.37 3i2vA1 LEU 11 HD13 -0.19 -0.01 -0.02 -0.04 0.93 0.67 3i2vA1 LEU 11 HD23 0.14 -0.03 -0.06 -0.04 0.89 0.90 3i2vA1 ASP 12 H -0.14 0.54 -0.18 -0.55 8.40 8.08 3i2vA1 ASP 12 HA -0.05 0.00 0.20 -0.75 4.63 4.04 3i2vA1 ASP 12 HB2 -0.07 0.08 0.11 -0.04 2.71 2.79 3i2vA1 ASP 12 HB3 -0.05 -0.06 0.05 -0.04 2.70 2.61 3i2vA1 SER 13 H -0.09 0.36 -0.44 -0.55 8.46 7.75 3i2vA1 SER 13 HA -0.03 0.04 0.64 -0.75 4.49 4.39 3i2vA1 SER 13 HB2 -0.02 -0.08 0.11 -0.04 3.95 3.92 3i2vA1 SER 13 HB3 -0.05 0.06 0.13 -0.04 3.93 4.03 3i2vA1 GLY 14 H -0.02 0.51 -0.25 -0.55 8.43 8.12 3i2vA1 GLY 14 HA2 0.03 0.04 0.29 -0.51 4.01 3.85 3i2vA1 GLY 14 HA3 0.02 0.02 0.50 -0.51 4.01 4.04 3i2vA1 ALA 15 H 0.02 0.05 -0.39 -0.55 8.40 7.54 3i2vA1 ALA 15 HA 0.10 0.02 0.38 -0.75 4.34 4.08 3i2vA1 ALA 15 HB3 0.05 -0.00 -0.00 -0.04 1.41 1.42 3i2vA1 PHE 16 H 0.25 0.06 0.16 -0.55 8.34 8.26 3i2vA1 PHE 16 HA 0.09 0.07 0.35 -0.75 4.62 4.37 3i2vA1 PHE 16 HB2 0.04 0.01 0.13 -0.04 3.15 3.28 3i2vA1 PHE 16 HB3 0.06 -0.03 0.11 -0.04 3.06 3.16 3i2vA1 PHE 16 HD2 0.03 0.00 -0.04 -0.04 7.28 7.23 3i2vA1 PHE 16 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 3i2vA1 PHE 16 HZ 0.03 -0.04 -0.11 -0.04 7.32 7.16 3i2vA1 HIS 17 H -0.61 0.34 0.30 -0.55 8.41 7.90 3i2vA1 HIS 17 HA -0.46 0.18 0.50 -0.75 4.63 4.10 3i2vA1 HIS 17 HB2 0.20 0.01 0.01 -0.04 3.26 3.45 3i2vA1 HIS 17 HB3 0.04 0.10 -0.20 -0.04 3.20 3.10 3i2vA1 HIS 17 HD2 0.29 -0.07 -0.49 -0.04 6.97 6.66 3i2vA1 HIS 17 HE1 -0.06 0.02 -0.11 -0.04 7.75 7.57 3i2vA1 LEU 18 H -0.06 0.62 0.32 -0.55 8.37 8.70 3i2vA1 LEU 18 HA -0.26 0.21 0.88 -0.75 4.35 4.43 3i2vA1 LEU 18 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.63 3i2vA1 LEU 18 HB3 -0.04 -0.03 -0.04 -0.04 1.64 1.49 3i2vA1 LEU 18 HG -0.17 0.01 -0.30 -0.04 1.64 1.14 3i2vA1 LEU 18 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.84 3i2vA1 LEU 18 HD23 0.03 0.05 0.00 -0.04 0.89 0.94 3i2vA1 LEU 19 H -0.08 0.28 0.10 -0.55 8.37 8.12 3i2vA1 LEU 19 HA 0.08 0.17 0.81 -0.75 4.35 4.66 3i2vA1 LEU 19 HB2 0.23 0.05 -0.06 -0.04 1.64 1.82 3i2vA1 LEU 19 HB3 -0.20 0.02 0.06 -0.04 1.64 1.48 3i2vA1 LEU 19 HG -0.21 -0.05 -0.43 -0.04 1.64 0.91 3i2vA1 LEU 19 HD13 -0.35 0.02 -0.28 -0.04 0.93 0.27 3i2vA1 LEU 19 HD23 -0.35 -0.01 -0.14 -0.04 0.89 0.34 3i2vA1 LEU 20 H -0.03 0.84 0.39 -0.55 8.37 9.03 3i2vA1 LEU 20 HA -0.04 0.31 0.96 -0.75 4.35 4.82 3i2vA1 LEU 20 HB2 -0.03 -0.09 0.18 -0.04 1.64 1.66 3i2vA1 LEU 20 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.56 3i2vA1 LEU 20 HG -0.01 0.11 -0.08 -0.04 1.64 1.61 3i2vA1 LEU 20 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 3i2vA1 LEU 20 HD23 -0.01 0.00 -0.24 -0.04 0.89 0.60 3i2vA1 ASP 21 H -0.03 0.71 0.23 -0.55 8.40 8.77 3i2vA1 ASP 21 HA -0.06 0.13 0.84 -0.75 4.63 4.78 3i2vA1 ASP 21 HB2 -0.10 0.04 -0.02 -0.04 2.71 2.59 3i2vA1 ASP 21 HB3 0.01 0.05 0.04 -0.04 2.70 2.75 3i2vA1 VAL 22 H -0.01 0.50 0.31 -0.55 8.24 8.50 3i2vA1 VAL 22 HA 0.01 0.47 0.65 -0.75 4.13 4.50 3i2vA1 VAL 22 HB -0.01 -0.14 0.19 -0.04 2.12 2.11 3i2vA1 VAL 22 HG13 -0.02 0.10 -0.17 -0.04 0.97 0.83 3i2vA1 VAL 22 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 3i2vA1 ARG 23 H 0.05 0.14 -0.20 -0.55 8.46 7.90 3i2vA1 ARG 23 HA 0.04 -0.01 0.49 -0.75 4.34 4.11 3i2vA1 ARG 23 HB2 -0.01 0.10 0.00 -0.04 1.90 1.95 3i2vA1 ARG 23 HB3 0.04 0.07 0.10 -0.04 1.80 1.97 3i2vA1 ARG 23 HG2 0.06 -0.19 0.15 -0.04 1.67 1.64 3i2vA1 ARG 23 HG3 0.02 -0.02 0.12 -0.04 1.67 1.75 3i2vA1 ARG 23 HD2 0.15 0.07 -0.02 -0.04 3.22 3.38 3i2vA1 ARG 23 HD3 0.12 -0.08 -0.11 -0.04 3.22 3.11 3i2vA1 PRO 24 HA 0.05 0.10 0.65 -0.51 4.44 4.73 3i2vA1 PRO 24 HB2 0.03 -0.09 0.02 -0.04 2.28 2.19 3i2vA1 PRO 24 HB3 0.03 0.09 0.18 -0.04 2.02 2.28 3i2vA1 PRO 24 HG2 0.04 0.07 0.12 -0.04 2.03 2.22 3i2vA1 PRO 24 HG3 0.03 0.10 0.15 -0.04 2.03 2.27 3i2vA1 PRO 24 HD2 0.05 0.07 0.26 -0.04 3.68 4.03 3i2vA1 PRO 24 HD3 0.04 0.11 0.30 -0.04 3.65 4.06 3i2vA1 GLN 25 H 0.06 0.17 0.17 -0.55 8.47 8.32 3i2vA1 GLN 25 HA 0.02 0.13 0.28 -0.75 4.36 4.04 3i2vA1 GLN 25 HB2 0.07 0.02 0.15 -0.04 2.15 2.35 3i2vA1 GLN 25 HB3 0.03 -0.00 0.09 -0.04 2.02 2.09 3i2vA1 GLN 25 HG2 0.03 0.05 -0.02 -0.04 2.40 2.42 3i2vA1 GLN 25 HG3 -0.01 0.02 -0.12 -0.04 2.39 2.24 3i2vA1 GLN 25 HE21 -0.01 0.07 -0.06 -0.04 6.97 6.93 3i2vA1 GLN 25 HE22 -0.05 0.00 -0.05 -0.04 7.69 7.55 3i2vA1 VAL 26 H 0.00 0.04 -0.20 -0.55 8.24 7.53 3i2vA1 VAL 26 HA -0.03 0.13 0.26 -0.75 4.13 3.74 3i2vA1 VAL 26 HB 0.00 0.00 0.08 -0.04 2.12 2.16 3i2vA1 VAL 26 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 3i2vA1 VAL 26 HG23 -0.01 0.03 -0.02 -0.04 0.95 0.92 3i2vA1 GLU 27 H -0.03 0.14 -0.28 -0.55 8.60 7.88 3i2vA1 GLU 27 HA -0.21 0.12 0.57 -0.75 4.29 4.01 3i2vA1 GLU 27 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 3i2vA1 GLU 27 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 3i2vA1 GLU 27 HG2 0.24 0.07 0.02 -0.04 2.34 2.63 3i2vA1 GLU 27 HG3 0.08 -0.07 0.04 -0.04 2.34 2.34 3i2vA1 VAL 28 H -0.15 0.31 -0.12 -0.55 8.24 7.73 3i2vA1 VAL 28 HA -0.19 0.16 0.41 -0.75 4.13 3.76 3i2vA1 VAL 28 HB -0.37 0.02 0.03 -0.04 2.12 1.76 3i2vA1 VAL 28 HG13 -0.39 0.01 -0.14 -0.04 0.97 0.40 3i2vA1 VAL 28 HG23 -0.55 -0.01 -0.12 -0.04 0.95 0.22 3i2vA1 ASP 29 H -0.13 0.40 -0.35 -0.55 8.40 7.77 3i2vA1 ASP 29 HA -0.10 0.04 0.31 -0.75 4.63 4.12 3i2vA1 ASP 29 HB2 -0.08 0.09 0.05 -0.04 2.71 2.73 3i2vA1 ASP 29 HB3 -0.07 -0.02 -0.02 -0.04 2.70 2.56 3i2vA1 ILE 30 H -0.22 0.21 -0.41 -0.55 8.25 7.27 3i2vA1 ILE 30 HA -0.15 0.05 0.62 -0.75 4.18 3.95 3i2vA1 ILE 30 HB -0.56 0.10 0.19 -0.04 1.89 1.58 3i2vA1 ILE 30 HG12 -0.12 -0.02 0.03 -0.04 1.49 1.34 3i2vA1 ILE 30 HG13 -0.18 0.20 0.14 -0.04 1.21 1.33 3i2vA1 ILE 30 HG23 -0.20 -0.02 -0.10 -0.04 0.93 0.57 3i2vA1 ILE 30 HD13 -0.14 -0.05 0.03 -0.04 0.88 0.68 3i2vA1 CYS 31 H -0.29 0.42 0.06 -0.55 8.50 8.14 3i2vA1 CYS 31 HA -0.20 0.13 0.62 -0.75 4.58 4.38 3i2vA1 CYS 31 HB2 -0.80 -0.02 0.00 -0.04 2.97 2.11 3i2vA1 CYS 31 HB3 -0.39 0.12 -0.17 -0.04 2.97 2.49 3i2vA1 ARG 32 H -0.06 0.35 0.19 -0.55 8.46 8.38 3i2vA1 ARG 32 HA 0.15 -0.00 0.58 -0.75 4.34 4.32 3i2vA1 ARG 32 HB2 -0.07 -0.08 0.03 -0.04 1.90 1.74 3i2vA1 ARG 32 HB3 -0.09 0.16 -0.27 -0.04 1.80 1.57 3i2vA1 ARG 32 HG2 -0.03 -0.03 -0.17 -0.04 1.67 1.40 3i2vA1 ARG 32 HG3 -0.04 0.04 -0.49 -0.04 1.67 1.13 3i2vA1 ARG 32 HD2 -0.06 -0.01 -0.13 -0.04 3.22 2.99 3i2vA1 ARG 32 HD3 -0.11 -0.07 -0.13 -0.04 3.22 2.86 3i2vA1 LEU 33 H -0.05 0.08 0.09 -0.55 8.37 7.94 3i2vA1 LEU 33 HA 0.06 0.23 0.78 -0.75 4.35 4.67 3i2vA1 LEU 33 HB2 -0.32 -0.07 0.11 -0.04 1.64 1.32 3i2vA1 LEU 33 HB3 -0.10 0.04 0.03 -0.04 1.64 1.56 3i2vA1 LEU 33 HG -0.48 -0.06 -0.02 -0.04 1.64 1.04 3i2vA1 LEU 33 HD13 -1.09 0.00 -0.06 -0.04 0.93 -0.26 3i2vA1 LEU 33 HD23 -0.29 0.04 -0.06 -0.04 0.89 0.55 3i2vA1 PRO 34 HA 0.00 0.09 0.23 -0.51 4.44 4.26 3i2vA1 PRO 34 HB2 0.08 0.03 -0.03 -0.04 2.28 2.32 3i2vA1 PRO 34 HB3 0.04 0.04 0.07 -0.04 2.02 2.12 3i2vA1 PRO 34 HG2 0.07 0.04 0.07 -0.04 2.03 2.17 3i2vA1 PRO 34 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 3i2vA1 PRO 34 HD2 0.13 0.06 0.20 -0.04 3.68 4.03 3i2vA1 PRO 34 HD3 0.08 0.37 0.29 -0.04 3.65 4.35 3i2vA1 HIS 35 H 0.23 0.03 -0.30 -0.55 8.41 7.82 3i2vA1 HIS 35 HA 0.00 0.18 0.69 -0.75 4.63 4.74 3i2vA1 HIS 35 HB2 -0.01 0.05 0.09 -0.04 3.26 3.35 3i2vA1 HIS 35 HB3 0.02 -0.01 0.03 -0.04 3.20 3.19 3i2vA1 HIS 35 HD2 -0.02 0.03 -0.13 -0.04 6.97 6.80 3i2vA1 HIS 35 HE1 -0.15 -0.04 -0.09 -0.04 7.75 7.43 3i2vA1 ALA 36 H -0.33 0.33 -0.24 -0.55 8.40 7.62 3i2vA1 ALA 36 HA -0.29 0.13 0.65 -0.75 4.34 4.07 3i2vA1 ALA 36 HB3 -0.26 -0.04 -0.04 -0.04 1.41 1.02 3i2vA1 LEU 37 H -0.08 0.66 0.39 -0.55 8.37 8.80 3i2vA1 LEU 37 HA -0.00 0.15 0.76 -0.75 4.35 4.50 3i2vA1 LEU 37 HB2 -0.01 0.08 0.09 -0.04 1.64 1.76 3i2vA1 LEU 37 HB3 -0.02 -0.10 0.08 -0.04 1.64 1.57 3i2vA1 LEU 37 HG 0.00 -0.02 -0.26 -0.04 1.64 1.32 3i2vA1 LEU 37 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 3i2vA1 LEU 37 HD23 0.02 -0.00 -0.15 -0.04 0.89 0.72 3i2vA1 HIS 38 H 0.08 0.21 0.11 -0.55 8.41 8.27 3i2vA1 HIS 38 HA -0.07 0.15 0.70 -0.75 4.63 4.66 3i2vA1 HIS 38 HB2 -0.06 0.05 0.02 -0.04 3.26 3.24 3i2vA1 HIS 38 HB3 -0.05 -0.01 0.16 -0.04 3.20 3.26 3i2vA1 HIS 38 HD2 -0.08 0.27 -0.08 -0.04 6.97 7.05 3i2vA1 HIS 38 HE1 -0.09 -0.15 -0.08 -0.04 7.75 7.39 3i2vA1 ILE 39 H -0.04 0.56 0.14 -0.55 8.25 8.37 3i2vA1 ILE 39 HA -0.31 0.13 0.71 -0.75 4.18 3.96 3i2vA1 ILE 39 HB -0.06 -0.02 0.01 -0.04 1.89 1.79 3i2vA1 ILE 39 HG12 -0.05 0.03 -0.04 -0.04 1.49 1.39 3i2vA1 ILE 39 HG13 -0.04 -0.03 -0.68 -0.04 1.21 0.42 3i2vA1 ILE 39 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.67 3i2vA1 ILE 39 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.69 3i2vA1 PRO 40 HA -0.10 0.21 0.18 -0.51 4.44 4.22 3i2vA1 PRO 40 HB2 -0.38 -0.23 0.02 -0.04 2.28 1.64 3i2vA1 PRO 40 HB3 -0.15 -0.01 0.04 -0.04 2.02 1.85 3i2vA1 PRO 40 HG2 -0.92 0.02 0.06 -0.04 2.03 1.15 3i2vA1 PRO 40 HG3 -0.49 0.11 0.04 -0.04 2.03 1.64 3i2vA1 PRO 40 HD2 -0.85 0.05 0.12 -0.04 3.68 2.96 3i2vA1 PRO 40 HD3 -1.16 0.25 -0.12 -0.04 3.65 2.58 3i2vA1 LEU 41 H -0.02 0.65 0.27 -0.55 8.37 8.72 3i2vA1 LEU 41 HA -0.01 0.09 0.46 -0.75 4.35 4.13 3i2vA1 LEU 41 HB2 -0.00 0.03 0.18 -0.04 1.64 1.80 3i2vA1 LEU 41 HB3 0.00 -0.05 0.18 -0.04 1.64 1.72 3i2vA1 LEU 41 HG 0.01 0.00 -0.25 -0.04 1.64 1.36 3i2vA1 LEU 41 HD13 0.00 0.00 -0.04 -0.04 0.93 0.85 3i2vA1 LEU 41 HD23 0.01 -0.00 0.03 -0.04 0.89 0.88 3i2vA1 LYS 42 H 0.00 0.08 -0.22 -0.55 8.42 7.72 3i2vA1 LYS 42 HA 0.04 0.09 0.32 -0.75 4.32 4.01 3i2vA1 HIS 43 H 0.11 0.20 -0.34 -0.55 8.41 7.83 3i2vA1 HIS 43 HA -0.03 0.05 0.50 -0.75 4.63 4.40 3i2vA1 HIS 43 HB2 -0.07 0.24 0.02 -0.04 3.26 3.41 3i2vA1 HIS 43 HB3 -0.05 -0.08 -0.02 -0.04 3.20 3.00 3i2vA1 HIS 43 HD2 -0.03 -0.11 -0.15 -0.04 6.97 6.62 3i2vA1 HIS 43 HE1 -0.05 0.05 0.01 -0.04 7.75 7.71 3i2vA1 LEU 44 H 0.05 0.41 -0.18 -0.55 8.37 8.10 3i2vA1 LEU 44 HA 0.02 0.05 0.50 -0.75 4.35 4.17 3i2vA1 LEU 44 HB2 0.01 0.10 0.16 -0.04 1.64 1.86 3i2vA1 LEU 44 HB3 0.01 0.00 -0.01 -0.04 1.64 1.60 3i2vA1 LEU 44 HG 0.00 0.03 -0.12 -0.04 1.64 1.51 3i2vA1 LEU 44 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 3i2vA1 LEU 44 HD23 0.00 0.00 -0.12 -0.04 0.89 0.74 3i2vA1 GLU 45 H 0.02 0.51 -0.05 -0.55 8.60 8.53 3i2vA1 GLU 45 HA 0.01 0.04 0.35 -0.75 4.29 3.94 3i2vA1 GLU 45 HB2 0.02 0.01 0.14 -0.04 2.09 2.21 3i2vA1 GLU 45 HB3 0.01 0.00 -0.02 -0.04 1.99 1.94 3i2vA1 GLU 45 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 3i2vA1 GLU 45 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 3i2vA1 ARG 46 H 0.02 0.41 -0.28 -0.55 8.46 8.06 3i2vA1 ARG 46 HA -0.01 0.16 0.60 -0.75 4.34 4.34 3i2vA1 ARG 47 H -0.00 0.34 -0.64 -0.55 8.46 7.61 3i2vA1 ARG 47 HA -0.01 0.06 0.27 -0.75 4.34 3.90 3i2vA1 ARG 47 HB2 -0.02 0.11 -0.22 -0.04 1.90 1.73 3i2vA1 ARG 47 HB3 -0.01 -0.07 0.14 -0.04 1.80 1.82 3i2vA1 ARG 47 HG2 -0.01 0.10 -0.17 -0.04 1.67 1.56 3i2vA1 ARG 47 HG3 -0.01 -0.03 -0.05 -0.04 1.67 1.54 3i2vA1 ARG 47 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.11 3i2vA1 ARG 47 HD3 -0.00 0.16 0.05 -0.04 3.22 3.39 3i2vA1 ASP 48 H -0.03 0.53 -0.06 -0.55 8.40 8.29 3i2vA1 ASP 48 HA -0.10 0.07 0.50 -0.75 4.63 4.34 3i2vA1 ASP 48 HB2 -0.28 0.09 0.12 -0.04 2.71 2.61 3i2vA1 ASP 48 HB3 -0.09 -0.07 0.14 -0.04 2.70 2.64 3i2vA1 ALA 49 H -0.05 0.23 0.29 -0.55 8.40 8.32 3i2vA1 ALA 49 HA -0.02 0.18 0.43 -0.75 4.34 4.17 3i2vA1 ALA 49 HB3 -0.03 0.04 0.13 -0.04 1.41 1.51 3i2vA1 GLU 50 H -0.05 0.09 -0.14 -0.55 8.60 7.96 3i2vA1 GLU 50 HA -0.02 0.00 0.47 -0.75 4.29 3.99 3i2vA1 GLU 50 HB2 -0.03 0.00 0.05 -0.04 2.09 2.07 3i2vA1 GLU 50 HB3 -0.01 0.00 0.03 -0.04 1.99 1.96 3i2vA1 GLU 50 HG2 -0.04 0.00 0.03 -0.04 2.34 2.30 3i2vA1 GLU 50 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 3i2vA1 SER 51 H -0.01 0.15 -0.30 -0.55 8.46 7.75 3i2vA1 SER 51 HA 0.02 0.00 0.53 -0.75 4.49 4.29 3i2vA1 SER 51 HB2 0.06 0.00 0.03 -0.04 3.95 4.00 3i2vA1 SER 51 HB3 0.04 0.00 -0.03 -0.04 3.93 3.90 3i2vA1 LEU 52 H -0.00 0.42 -0.28 -0.55 8.37 7.96 3i2vA1 LEU 52 HA 0.01 0.05 0.41 -0.75 4.35 4.07 3i2vA1 LEU 52 HB2 -0.00 0.06 0.04 -0.04 1.64 1.71 3i2vA1 LEU 52 HB3 -0.01 0.15 0.12 -0.04 1.64 1.87 3i2vA1 LEU 52 HG 0.01 -0.01 -0.16 -0.04 1.64 1.43 3i2vA1 LEU 52 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 3i2vA1 LEU 52 HD23 -0.00 0.04 -0.03 -0.04 0.89 0.85 3i2vA1 LYS 53 H -0.01 0.37 -0.21 -0.55 8.42 8.02 3i2vA1 LYS 53 HA -0.01 0.08 0.47 -0.75 4.32 4.10 3i2vA1 LYS 53 HB2 -0.02 0.08 0.13 -0.04 1.87 2.01 3i2vA1 LYS 53 HB3 -0.01 0.06 0.16 -0.04 1.79 1.96 3i2vA1 LYS 53 HG2 -0.02 -0.01 -0.21 -0.04 1.46 1.18 3i2vA1 LYS 53 HG3 -0.04 0.01 0.02 -0.04 1.46 1.42 3i2vA1 LYS 53 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.61 3i2vA1 LYS 53 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 3i2vA1 LYS 53 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.87 3i2vA1 LYS 53 HE3 -0.05 0.03 -0.02 -0.04 2.99 2.90 3i2vA1 LEU 54 H 0.01 0.43 -0.19 -0.55 8.37 8.07 3i2vA1 LEU 54 HA 0.02 0.02 0.47 -0.75 4.35 4.11 3i2vA1 LEU 54 HB2 0.01 0.02 0.17 -0.04 1.64 1.79 3i2vA1 LEU 54 HB3 0.01 0.14 0.16 -0.04 1.64 1.91 3i2vA1 LEU 54 HG 0.02 0.00 -0.17 -0.04 1.64 1.45 3i2vA1 LEU 54 HD13 0.02 -0.01 0.04 -0.04 0.93 0.95 3i2vA1 LEU 54 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 3i2vA1 LEU 55 H 0.02 0.43 -0.27 -0.55 8.37 8.01 3i2vA1 LEU 55 HA 0.04 0.03 0.38 -0.75 4.35 4.05 3i2vA1 LEU 55 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 3i2vA1 LEU 55 HB3 0.03 0.13 0.15 -0.04 1.64 1.91 3i2vA1 LEU 55 HG 0.05 0.03 -0.20 -0.04 1.64 1.47 3i2vA1 LEU 55 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 3i2vA1 LEU 55 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 3i2vA1 LYS 56 H 0.04 0.63 -0.01 -0.55 8.42 8.53 3i2vA1 LYS 56 HA 0.10 0.03 0.48 -0.75 4.32 4.17 3i2vA1 LYS 56 HB2 0.02 0.06 0.20 -0.04 1.87 2.11 3i2vA1 LYS 56 HB3 0.05 -0.03 0.02 -0.04 1.79 1.78 3i2vA1 LYS 56 HG2 0.06 -0.05 0.07 -0.04 1.46 1.50 3i2vA1 LYS 56 HG3 0.03 0.10 0.09 -0.04 1.46 1.64 3i2vA1 LYS 56 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.56 3i2vA1 LYS 56 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 3i2vA1 LYS 56 HE2 0.02 0.21 0.11 -0.04 2.99 3.29 3i2vA1 LYS 56 HE3 0.01 -0.09 -0.03 -0.04 2.99 2.84 3i2vA1 GLU 57 H 0.04 0.60 -0.22 -0.55 8.60 8.48 3i2vA1 GLU 57 HA 0.10 0.00 0.50 -0.75 4.29 4.13 3i2vA1 GLU 57 HB2 -0.01 0.00 0.08 -0.04 2.09 2.12 3i2vA1 GLU 57 HB3 0.02 0.00 0.18 -0.04 1.99 2.16 3i2vA1 GLU 57 HG2 0.06 0.08 -0.31 -0.04 2.34 2.13 3i2vA1 GLU 57 HG3 0.05 -0.04 -0.07 -0.04 2.34 2.23 3i2vA1 ALA 58 H 0.09 0.58 -0.09 -0.55 8.40 8.43 3i2vA1 ALA 58 HA 0.11 0.04 0.49 -0.75 4.34 4.22 3i2vA1 ALA 58 HB3 0.09 0.03 0.10 -0.04 1.41 1.60 3i2vA1 ILE 59 H 0.15 0.49 -0.16 -0.55 8.25 8.17 3i2vA1 ILE 59 HA 0.22 0.08 0.51 -0.75 4.18 4.23 3i2vA1 ILE 59 HB 0.16 0.08 0.16 -0.04 1.89 2.25 3i2vA1 ILE 59 HG12 0.19 -0.00 -0.03 -0.04 1.49 1.61 3i2vA1 ILE 59 HG13 0.14 0.10 0.03 -0.04 1.21 1.44 3i2vA1 ILE 59 HG23 0.10 -0.02 -0.10 -0.04 0.93 0.88 3i2vA1 ILE 59 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.82 3i2vA1 TRP 60 H 0.30 0.52 -0.10 -0.55 7.97 8.14 3i2vA1 TRP 60 HA -0.02 -0.14 0.39 -0.75 4.62 4.10 3i2vA1 TRP 60 HB2 0.00 0.09 0.14 -0.04 3.23 3.42 3i2vA1 TRP 60 HB3 0.00 0.08 0.15 -0.04 3.23 3.43 3i2vA1 TRP 60 HD1 -0.01 0.06 -0.23 -0.04 7.22 7.00 3i2vA1 TRP 60 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 3i2vA1 TRP 60 HE3 -0.00 0.02 -0.01 -0.04 7.59 7.55 3i2vA1 TRP 60 HZ2 -0.01 0.02 -0.06 -0.04 7.44 7.34 3i2vA1 TRP 60 HZ3 -0.00 0.03 -0.05 -0.04 7.13 7.07 3i2vA1 TRP 60 HH2 -0.00 0.04 -0.09 -0.04 7.19 7.09 3i2vA1 GLU 61 H 0.19 0.42 -0.31 -0.55 8.60 8.36 3i2vA1 GLU 61 HA 0.13 -0.01 0.35 -0.75 4.29 4.00 3i2vA1 GLU 61 HB2 0.12 0.01 0.14 -0.04 2.09 2.32 3i2vA1 GLU 61 HB3 0.09 0.17 0.13 -0.04 1.99 2.33 3i2vA1 GLU 61 HG2 0.03 0.04 -0.14 -0.04 2.34 2.23 3i2vA1 GLU 61 HG3 0.06 -0.05 0.06 -0.04 2.34 2.38 3i2vA1 GLU 62 H -0.10 0.29 -0.26 -0.55 8.60 7.99 3i2vA1 GLU 62 HA -0.23 0.08 0.72 -0.75 4.29 4.10 3i2vA1 GLU 62 HB2 -0.75 -0.04 0.09 -0.04 2.09 1.35 3i2vA1 GLU 62 HB3 -0.71 0.09 0.16 -0.04 1.99 1.49 3i2vA1 GLU 62 HG2 -2.04 -0.03 -0.04 -0.04 2.34 0.20 3i2vA1 GLU 62 HG3 -0.59 0.03 -0.30 -0.04 2.34 1.44 3i2vA1 LYS 63 H -0.26 0.29 0.02 -0.55 8.42 7.91 3i2vA1 LYS 63 HA -0.26 0.16 0.32 -0.75 4.32 3.78 3i2vA1 LYS 63 HB2 -0.21 -0.09 -0.02 -0.04 1.87 1.52 3i2vA1 LYS 63 HB3 -0.20 0.03 0.01 -0.04 1.79 1.59 3i2vA1 LYS 63 HG2 -0.28 -0.02 -0.01 -0.04 1.46 1.11 3i2vA1 LYS 63 HG3 -0.07 -0.01 -0.02 -0.04 1.46 1.32 3i2vA1 LYS 63 HD2 -0.11 0.08 -0.06 -0.04 1.69 1.56 3i2vA1 LYS 63 HD3 -0.22 0.00 -0.15 -0.04 1.68 1.27 3i2vA1 LYS 63 HE2 -0.21 -0.06 -0.06 -0.04 2.99 2.61 3i2vA1 LYS 63 HE3 0.04 0.06 -0.05 -0.04 2.99 3.00 3i2vA1 GLN 64 H -0.64 0.50 0.15 -0.55 8.47 7.93 3i2vA1 GLN 64 HA -2.52 -0.02 0.35 -0.75 4.36 1.42 3i2vA1 GLN 64 HB2 -0.42 0.08 -0.07 -0.04 2.15 1.70 3i2vA1 GLN 64 HB3 -0.55 -0.07 0.17 -0.04 2.02 1.53 3i2vA1 GLN 64 HG2 -0.47 -0.04 0.03 -0.04 2.40 1.87 3i2vA1 GLN 64 HG3 -0.38 0.15 -0.16 -0.04 2.39 1.96 3i2vA1 GLN 64 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.81 3i2vA1 GLN 64 HE22 -0.05 0.13 -0.01 -0.04 7.69 7.72 3i2vA1 GLY 65 H -0.80 0.04 -0.17 -0.55 8.43 6.95 3i2vA1 GLY 65 HA2 -0.15 -0.03 0.25 -0.51 4.01 3.58 3i2vA1 GLY 65 HA3 -0.39 0.05 0.47 -0.51 4.01 3.63 3i2vA1 THR 66 H -0.29 0.30 -0.44 -0.55 8.28 7.30 3i2vA1 THR 66 HA -0.10 0.20 0.66 -0.75 4.39 4.40 3i2vA1 THR 66 HB -0.09 -0.06 0.06 -0.04 4.32 4.18 3i2vA1 THR 66 HG23 -0.15 0.02 -0.10 -0.04 1.22 0.95 3i2vA1 ALA 70 HA 0.02 -0.15 0.21 -0.75 4.34 3.66 3i2vA1 ALA 70 HB3 0.04 -0.01 0.01 -0.04 1.41 1.41 3i2vA1 ALA 71 H 0.02 -0.01 -0.00 -0.55 8.40 7.86 3i2vA1 ALA 71 HA 0.03 0.18 0.42 -0.75 4.34 4.23 3i2vA1 ALA 71 HB3 0.02 -0.05 -0.25 -0.04 1.41 1.09 3i2vA1 VAL 72 H 0.05 0.61 0.29 -0.55 8.24 8.65 3i2vA1 VAL 72 HA 0.14 0.21 0.59 -0.75 4.13 4.32 3i2vA1 VAL 72 HB 0.08 -0.07 0.08 -0.04 2.12 2.17 3i2vA1 VAL 72 HG13 0.19 -0.02 -0.23 -0.04 0.97 0.86 3i2vA1 VAL 72 HG23 0.13 0.03 0.02 -0.04 0.95 1.09 3i2vA1 PRO 73 HA -0.06 0.14 0.66 -0.51 4.44 4.68 3i2vA1 PRO 73 HB2 0.21 -0.05 0.18 -0.04 2.28 2.58 3i2vA1 PRO 73 HB3 0.14 -0.03 0.05 -0.04 2.02 2.13 3i2vA1 PRO 73 HG2 0.14 0.16 0.12 -0.04 2.03 2.41 3i2vA1 PRO 73 HG3 0.09 0.02 0.04 -0.04 2.03 2.15 3i2vA1 PRO 73 HD2 0.12 0.06 0.18 -0.04 3.68 4.00 3i2vA1 PRO 73 HD3 0.15 0.29 0.26 -0.04 3.65 4.31 3i2vA1 ILE 74 H -0.18 0.80 0.43 -0.55 8.25 8.75 3i2vA1 ILE 74 HA -0.00 0.21 1.04 -0.75 4.18 4.66 3i2vA1 ILE 74 HB -0.09 -0.08 0.04 -0.04 1.89 1.72 3i2vA1 ILE 74 HG12 -0.02 0.18 -0.29 -0.04 1.49 1.32 3i2vA1 ILE 74 HG13 -0.01 -0.06 -0.11 -0.04 1.21 0.98 3i2vA1 ILE 74 HG23 -0.03 -0.03 -0.16 -0.04 0.93 0.67 3i2vA1 ILE 74 HD13 0.01 0.01 -0.12 -0.04 0.88 0.74 3i2vA1 TYR 75 H 0.17 0.77 0.41 -0.55 8.29 9.10 3i2vA1 TYR 75 HA -0.03 0.32 1.03 -0.75 4.56 5.13 3i2vA1 TYR 75 HB2 0.03 -0.01 0.01 -0.04 3.06 3.05 3i2vA1 TYR 75 HB3 -0.22 -0.08 -0.02 -0.04 2.98 2.62 3i2vA1 TYR 75 HD2 0.10 -0.00 -0.22 -0.04 7.15 6.99 3i2vA1 TYR 75 HE2 0.03 0.02 -0.18 -0.04 6.85 6.68 3i2vA1 VAL 76 H 0.00 0.43 0.45 -0.55 8.24 8.57 3i2vA1 VAL 76 HA -0.04 0.28 1.03 -0.75 4.13 4.65 3i2vA1 VAL 76 HB -0.03 -0.09 0.03 -0.04 2.12 1.99 3i2vA1 VAL 76 HG13 -0.03 -0.02 -0.05 -0.04 0.97 0.83 3i2vA1 VAL 76 HG23 -0.04 0.04 -0.29 -0.04 0.95 0.62 3i2vA1 ILE 77 H -0.08 0.78 0.44 -0.55 8.25 8.84 3i2vA1 ILE 77 HA -0.08 0.05 0.96 -0.75 4.18 4.36 3i2vA1 ILE 77 HB -0.23 0.06 -0.21 -0.04 1.89 1.47 3i2vA1 ILE 77 HG12 -0.13 0.07 0.02 -0.04 1.49 1.41 3i2vA1 ILE 77 HG13 -0.11 -0.05 0.13 -0.04 1.21 1.14 3i2vA1 ILE 77 HG23 -0.20 0.02 -0.13 -0.04 0.93 0.57 3i2vA1 ILE 77 HD13 -0.26 0.04 -0.22 -0.04 0.88 0.39 3i2vA1 CYS 78 H -0.04 0.17 0.21 -0.55 8.50 8.29 3i2vA1 CYS 78 HA -0.01 0.21 0.45 -0.75 4.58 4.48 3i2vA1 CYS 78 HB2 0.02 0.01 0.24 -0.04 2.97 3.19 3i2vA1 CYS 78 HB3 -0.00 0.15 -0.04 -0.04 2.97 3.04 3i2vA1 LYS 79 H 0.04 0.14 0.21 -0.55 8.42 8.25 3i2vA1 LYS 79 HA 0.07 0.17 0.45 -0.75 4.32 4.25 3i2vA1 LYS 79 HB2 0.11 0.01 0.19 -0.04 1.87 2.14 3i2vA1 LYS 79 HB3 -0.00 -0.08 0.17 -0.04 1.79 1.83 3i2vA1 LYS 79 HG2 -0.11 0.08 -0.08 -0.04 1.46 1.31 3i2vA1 LYS 79 HG3 -0.16 0.08 0.09 -0.04 1.46 1.43 3i2vA1 LYS 79 HD2 -0.22 -0.04 0.05 -0.04 1.69 1.44 3i2vA1 LYS 79 HD3 -0.14 -0.03 0.01 -0.04 1.68 1.47 3i2vA1 LYS 79 HE2 -0.34 0.02 0.01 -0.04 2.99 2.64 3i2vA1 LYS 79 HE3 -1.30 -0.00 0.04 -0.04 2.99 1.69 3i2vA1 LEU 80 H -0.00 -0.25 0.03 -0.55 8.37 7.60 3i2vA1 LEU 80 HA -0.01 0.59 0.89 -0.75 4.35 5.07 3i2vA1 LEU 80 HB2 -0.01 -0.19 -0.02 -0.04 1.64 1.38 3i2vA1 LEU 80 HB3 -0.01 0.12 0.08 -0.04 1.64 1.79 3i2vA1 LEU 80 HG -0.04 -0.15 -0.20 -0.04 1.64 1.21 3i2vA1 LEU 80 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 3i2vA1 LEU 80 HD23 -0.03 0.10 -0.04 -0.04 0.89 0.87 3i2vA1 GLY 81 H -0.01 -0.20 -0.05 -0.55 8.43 7.63 3i2vA1 GLY 81 HA2 -0.01 -0.02 0.30 -0.51 4.01 3.78 3i2vA1 GLY 81 HA3 -0.00 0.24 0.71 -0.51 4.01 4.45 3i2vA1 ASN 82 H -0.00 -0.08 -0.08 -0.55 8.53 7.82 3i2vA1 ASN 82 HA -0.00 0.29 0.70 -0.75 4.76 5.00 3i2vA1 ASN 82 HB2 0.00 -0.15 0.15 -0.04 2.88 2.85 3i2vA1 ASN 82 HB3 0.00 0.11 0.05 -0.04 2.79 2.90 3i2vA1 ASN 82 HD21 -0.00 0.10 -0.02 -0.04 7.03 7.07 3i2vA1 ASN 82 HD22 -0.00 -0.03 0.01 -0.04 7.74 7.68 3i2vA1 ASP 83 H 0.00 -0.01 0.10 -0.55 8.40 7.95 3i2vA1 ASP 83 HA 0.00 0.18 0.30 -0.75 4.63 4.36 3i2vA1 ASP 83 HB2 0.00 -0.11 0.04 -0.04 2.71 2.60 3i2vA1 ASP 83 HB3 0.00 0.09 0.04 -0.04 2.70 2.80 3i2vA1 SER 84 H -0.01 -0.07 -0.40 -0.55 8.46 7.44 3i2vA1 SER 84 HA -0.01 0.09 0.16 -0.75 4.49 3.97 3i2vA1 SER 84 HB2 -0.02 0.14 -0.18 -0.04 3.95 3.85 3i2vA1 SER 84 HB3 -0.02 -0.13 -0.24 -0.04 3.93 3.49 3i2vA1 GLN 85 H -0.01 0.23 -0.44 -0.55 8.47 7.70 3i2vA1 GLN 85 HA -0.01 0.09 0.38 -0.75 4.36 4.07 3i2vA1 GLN 85 HB2 -0.00 0.11 0.07 -0.04 2.15 2.29 3i2vA1 GLN 85 HB3 -0.00 0.05 0.01 -0.04 2.02 2.03 3i2vA1 GLN 85 HG2 -0.00 0.01 0.01 -0.04 2.40 2.37 3i2vA1 GLN 85 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 3i2vA1 GLN 85 HE21 0.00 -0.06 0.05 -0.04 6.97 6.93 3i2vA1 GLN 85 HE22 -0.00 0.43 0.27 -0.04 7.69 8.35 3i2vA1 LYS 86 H -0.00 0.22 -0.25 -0.55 8.42 7.84 3i2vA1 LYS 86 HA -0.00 0.10 0.54 -0.75 4.32 4.20 3i2vA1 LYS 86 HB2 -0.00 0.08 0.16 -0.04 1.87 2.07 3i2vA1 LYS 86 HB3 0.00 0.00 0.06 -0.04 1.79 1.81 3i2vA1 LYS 86 HG2 0.00 0.04 0.02 -0.04 1.46 1.47 3i2vA1 LYS 86 HG3 -0.00 0.03 0.05 -0.04 1.46 1.50 3i2vA1 LYS 86 HD2 0.00 -0.09 0.02 -0.04 1.69 1.58 3i2vA1 LYS 86 HD3 0.00 0.02 0.01 -0.04 1.68 1.66 3i2vA1 LYS 86 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 3i2vA1 LYS 86 HE3 0.00 0.05 -0.01 -0.04 2.99 2.98 3i2vA1 ALA 87 H -0.01 0.31 -0.13 -0.55 8.40 8.03 3i2vA1 ALA 87 HA -0.01 0.03 0.38 -0.75 4.34 4.00 3i2vA1 ALA 87 HB3 -0.01 0.01 0.04 -0.04 1.41 1.41 3i2vA1 VAL 88 H -0.02 0.57 -0.14 -0.55 8.24 8.10 3i2vA1 VAL 88 HA -0.03 -0.00 0.38 -0.75 4.13 3.73 3i2vA1 VAL 88 HB -0.02 0.15 0.11 -0.04 2.12 2.32 3i2vA1 VAL 88 HG13 -0.03 0.02 -0.18 -0.04 0.97 0.74 3i2vA1 VAL 88 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.79 3i2vA1 LYS 89 H -0.01 0.38 -0.25 -0.55 8.42 7.99 3i2vA1 LYS 89 HA -0.01 0.04 0.40 -0.75 4.32 3.99 3i2vA1 ILE 90 H -0.01 0.37 -0.19 -0.55 8.25 7.88 3i2vA1 ILE 90 HA -0.00 0.05 0.45 -0.75 4.18 3.93 3i2vA1 ILE 90 HB -0.00 0.04 0.13 -0.04 1.89 2.01 3i2vA1 ILE 90 HG12 0.00 0.03 -0.01 -0.04 1.49 1.46 3i2vA1 ILE 90 HG13 -0.00 0.06 0.04 -0.04 1.21 1.26 3i2vA1 ILE 90 HG23 0.00 -0.00 -0.14 -0.04 0.93 0.75 3i2vA1 ILE 90 HD13 0.00 -0.03 -0.19 -0.04 0.88 0.63 3i2vA1 LEU 91 H -0.01 0.59 -0.10 -0.55 8.37 8.31 3i2vA1 LEU 91 HA -0.00 -0.01 0.33 -0.75 4.35 3.91 3i2vA1 LEU 91 HB2 -0.02 0.10 0.12 -0.04 1.64 1.80 3i2vA1 LEU 91 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.52 3i2vA1 LEU 91 HG -0.01 -0.01 -0.00 -0.04 1.64 1.57 3i2vA1 LEU 91 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 3i2vA1 LEU 91 HD23 -0.00 -0.01 -0.07 -0.04 0.89 0.77 3i2vA1 GLN 92 H -0.01 0.63 -0.13 -0.55 8.47 8.41 3i2vA1 GLN 92 HA -0.01 0.02 0.50 -0.75 4.36 4.12 3i2vA1 GLN 92 HB2 -0.01 0.11 0.15 -0.04 2.15 2.36 3i2vA1 GLN 92 HB3 -0.01 -0.04 0.07 -0.04 2.02 2.00 3i2vA1 GLN 92 HG2 -0.02 -0.04 0.06 -0.04 2.40 2.35 3i2vA1 GLN 92 HG3 -0.02 0.09 0.07 -0.04 2.39 2.48 3i2vA1 GLN 92 HE21 -0.02 0.00 0.04 -0.04 6.97 6.96 3i2vA1 GLN 92 HE22 -0.03 -0.04 0.08 -0.04 7.69 7.66 3i2vA1 SER 93 H -0.00 0.45 -0.27 -0.55 8.46 8.09 3i2vA1 SER 93 HA -0.00 0.03 0.52 -0.75 4.49 4.28 3i2vA1 SER 93 HB2 -0.00 0.11 0.19 -0.04 3.95 4.21 3i2vA1 SER 93 HB3 -0.00 -0.05 0.06 -0.04 3.93 3.90 3i2vA1 LEU 94 H 0.00 0.52 -0.07 -0.55 8.37 8.28 3i2vA1 LEU 94 HA 0.00 0.02 0.40 -0.75 4.35 4.01 3i2vA1 LEU 94 HB2 0.00 0.13 0.14 -0.04 1.64 1.88 3i2vA1 LEU 94 HB3 0.01 -0.06 -0.09 -0.04 1.64 1.46 3i2vA1 LEU 94 HG 0.00 0.10 0.01 -0.04 1.64 1.71 3i2vA1 LEU 94 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 3i2vA1 LEU 94 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3i2vA1 SER 95 H 0.00 0.58 -0.12 -0.55 8.46 8.37 3i2vA1 SER 95 HA 0.01 0.14 0.39 -0.75 4.49 4.28 3i2vA1 SER 95 HB2 0.00 0.03 0.14 -0.04 3.95 4.08 3i2vA1 SER 95 HB3 0.00 0.12 0.21 -0.04 3.93 4.22 3i2vA1 ALA 96 H 0.00 0.63 -0.04 -0.55 8.40 8.44 3i2vA1 ALA 96 HA 0.00 0.02 0.39 -0.75 4.34 4.00 3i2vA1 ALA 96 HB3 0.00 -0.01 0.12 -0.04 1.41 1.49 3i2vA1 ALA 97 H 0.00 0.37 -0.42 -0.55 8.40 7.81 3i2vA1 ALA 97 HA 0.00 0.05 0.55 -0.75 4.34 4.20 3i2vA1 ALA 97 HB3 0.00 -0.03 0.11 -0.04 1.41 1.46 3i2vA1 GLN 98 H 0.01 0.48 -0.49 -0.55 8.47 7.93 3i2vA1 GLN 98 HA 0.02 0.26 0.34 -0.75 4.36 4.22 3i2vA1 GLN 98 HB2 0.01 0.08 0.05 -0.04 2.15 2.25 3i2vA1 GLN 98 HB3 0.02 -0.08 0.16 -0.04 2.02 2.08 3i2vA1 GLN 98 HG2 0.01 0.08 0.01 -0.04 2.40 2.46 3i2vA1 GLN 98 HG3 0.01 0.05 -0.29 -0.04 2.39 2.11 3i2vA1 GLN 98 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.86 3i2vA1 GLN 98 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 3i2vA1 GLU 99 H 0.01 0.37 -0.15 -0.55 8.60 8.29 3i2vA1 GLU 99 HA 0.01 0.09 0.59 -0.75 4.29 4.22 3i2vA1 GLU 99 HB2 0.01 -0.04 0.02 -0.04 2.09 2.03 3i2vA1 GLU 99 HB3 0.01 -0.09 0.04 -0.04 1.99 1.91 3i2vA1 GLU 99 HG2 0.00 0.02 -0.04 -0.04 2.34 2.28 3i2vA1 GLU 99 HG3 0.01 0.06 -0.08 -0.04 2.34 2.29 3i2vA1 LEU 100 H 0.02 0.31 -0.11 -0.55 8.37 8.04 3i2vA1 LEU 100 HA 0.03 0.09 0.65 -0.75 4.35 4.37 3i2vA1 LEU 100 HB2 0.02 -0.04 -0.23 -0.04 1.64 1.35 3i2vA1 LEU 100 HB3 0.03 0.09 -0.03 -0.04 1.64 1.69 3i2vA1 LEU 100 HG 0.02 -0.06 -0.38 -0.04 1.64 1.17 3i2vA1 LEU 100 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.80 3i2vA1 LEU 100 HD23 0.03 0.02 0.01 -0.04 0.89 0.91 3i2vA1 ASP 101 H 0.06 0.03 0.02 -0.55 8.40 7.96 3i2vA1 ASP 101 HA 0.04 0.11 0.50 -0.75 4.63 4.52 3i2vA1 ASP 101 HB2 0.06 -0.05 -0.06 -0.04 2.71 2.62 3i2vA1 ASP 101 HB3 0.05 0.13 0.04 -0.04 2.70 2.87 3i2vA1 PRO 102 HA 0.02 0.05 0.37 -0.51 4.44 4.36 3i2vA1 PRO 102 HB2 0.02 -0.03 0.01 -0.04 2.28 2.24 3i2vA1 PRO 102 HB3 0.01 0.02 0.03 -0.04 2.02 2.05 3i2vA1 PRO 102 HG2 0.02 0.03 0.02 -0.04 2.03 2.05 3i2vA1 PRO 102 HG3 0.02 0.08 0.06 -0.04 2.03 2.14 3i2vA1 PRO 102 HD2 0.03 0.12 0.14 -0.04 3.68 3.92 3i2vA1 PRO 102 HD3 0.03 0.14 0.19 -0.04 3.65 3.97 3i2vA1 LEU 103 H 0.01 0.18 0.22 -0.55 8.37 8.24 3i2vA1 LEU 103 HA 0.02 0.20 0.91 -0.75 4.35 4.72 3i2vA1 LEU 103 HB2 -0.01 -0.07 -0.04 -0.04 1.64 1.48 3i2vA1 LEU 103 HB3 -0.01 0.02 -0.06 -0.04 1.64 1.54 3i2vA1 LEU 103 HG 0.02 0.20 -0.12 -0.04 1.64 1.70 3i2vA1 LEU 103 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.78 3i2vA1 LEU 103 HD23 0.04 0.01 -0.24 -0.04 0.89 0.65 3i2vA1 THR 104 H -0.02 0.74 0.08 -0.55 8.28 8.53 3i2vA1 THR 104 HA -0.04 0.14 0.72 -0.75 4.39 4.46 3i2vA1 THR 104 HB -0.04 -0.00 0.00 -0.04 4.32 4.24 3i2vA1 THR 104 HG23 -0.04 -0.00 -0.12 -0.04 1.22 1.01 3i2vA1 VAL 105 H -0.07 0.22 0.08 -0.55 8.24 7.92 3i2vA1 VAL 105 HA -0.17 0.37 0.79 -0.75 4.13 4.37 3i2vA1 VAL 105 HB -0.05 0.01 0.03 -0.04 2.12 2.06 3i2vA1 VAL 105 HG13 -0.06 -0.02 -0.15 -0.04 0.97 0.69 3i2vA1 VAL 105 HG23 -0.04 0.01 -0.28 -0.04 0.95 0.59 3i2vA1 ARG 106 H -0.26 0.58 0.37 -0.55 8.46 8.61 3i2vA1 ARG 106 HA -0.06 0.00 0.70 -0.75 4.34 4.23 3i2vA1 ARG 106 HB2 -0.20 0.00 -0.09 -0.04 1.90 1.57 3i2vA1 ARG 106 HB3 0.03 0.00 -0.34 -0.04 1.80 1.45 3i2vA1 ARG 106 HG2 -0.03 0.00 -0.27 -0.04 1.67 1.33 3i2vA1 ARG 106 HG3 -0.15 0.00 -0.68 -0.04 1.67 0.80 3i2vA1 ARG 106 HD2 -0.01 0.01 -0.18 -0.04 3.22 2.99 3i2vA1 ARG 106 HD3 0.04 -0.03 -0.20 -0.04 3.22 2.98 3i2vA1 ASP 107 H -0.00 0.59 0.38 -0.55 8.40 8.82 3i2vA1 ASP 107 HA -0.00 0.17 1.31 -0.75 4.63 5.35 3i2vA1 ASP 107 HB2 -0.02 -0.08 0.05 -0.04 2.71 2.62 3i2vA1 ASP 107 HB3 -0.02 0.03 -0.10 -0.04 2.70 2.57 3i2vA1 VAL 108 H -0.03 0.44 0.34 -0.55 8.24 8.45 3i2vA1 VAL 108 HA 0.04 0.25 0.51 -0.75 4.13 4.18 3i2vA1 VAL 108 HB -0.07 -0.15 0.17 -0.04 2.12 2.03 3i2vA1 VAL 108 HG13 0.06 0.03 -0.24 -0.04 0.97 0.78 3i2vA1 VAL 108 HG23 -0.22 0.04 -0.11 -0.04 0.95 0.62 3i2vA1 VAL 109 H 0.04 0.64 0.37 -0.55 8.24 8.74 3i2vA1 VAL 109 HA 0.02 0.01 0.39 -0.75 4.13 3.79 3i2vA1 VAL 109 HB 0.03 -0.09 0.20 -0.04 2.12 2.23 3i2vA1 VAL 109 HG13 0.02 0.01 -0.08 -0.04 0.97 0.88 3i2vA1 VAL 109 HG23 0.03 0.03 0.01 -0.04 0.95 0.97 3i2vA1 GLY 110 H 0.01 0.15 0.23 -0.55 8.43 8.27 3i2vA1 GLY 110 HA2 0.01 0.08 0.41 -0.51 4.01 4.00 3i2vA1 GLY 110 HA3 0.02 0.11 0.61 -0.51 4.01 4.24 3i2vA1 GLY 111 H 0.01 0.37 -0.54 -0.55 8.43 7.73 3i2vA1 GLY 111 HA2 -0.03 -0.09 0.25 -0.51 4.01 3.64 3i2vA1 GLY 111 HA3 -0.01 -0.18 -0.14 -0.51 4.01 3.17 3i2vA1 LEU 112 H -0.05 0.41 0.28 -0.55 8.37 8.47 3i2vA1 LEU 112 HA -0.15 -0.01 0.30 -0.75 4.35 3.74 3i2vA1 LEU 112 HB2 -0.02 -0.01 0.16 -0.04 1.64 1.73 3i2vA1 LEU 112 HB3 -0.52 0.07 0.09 -0.04 1.64 1.24 3i2vA1 LEU 112 HG -0.21 -0.06 -0.04 -0.04 1.64 1.28 3i2vA1 LEU 112 HD13 0.00 -0.02 -0.14 -0.04 0.93 0.73 3i2vA1 LEU 112 HD23 -0.79 0.01 -0.06 -0.04 0.89 0.01 3i2vA1 ALA 114 HA 0.04 -0.08 0.31 -0.75 4.34 3.86 3i2vA1 ALA 114 HB3 0.05 -0.01 0.01 -0.04 1.41 1.42 3i2vA1 TRP 115 H 0.20 0.53 -0.76 -0.55 7.97 7.39 3i2vA1 TRP 115 HA -0.03 -0.05 0.46 -0.75 4.62 4.25 3i2vA1 TRP 115 HB2 -0.10 -0.03 0.01 -0.04 3.23 3.06 3i2vA1 TRP 115 HB3 -0.25 0.18 0.13 -0.04 3.23 3.25 3i2vA1 TRP 115 HD1 -0.19 0.12 -0.18 -0.04 7.22 6.94 3i2vA1 TRP 115 HE1 0.08 0.02 -0.06 -0.04 10.20 10.21 3i2vA1 TRP 115 HE3 0.08 -0.02 -0.06 -0.04 7.59 7.55 3i2vA1 TRP 115 HZ2 0.08 0.03 -0.06 -0.04 7.44 7.45 3i2vA1 TRP 115 HZ3 0.20 -0.00 -0.11 -0.04 7.13 7.17 3i2vA1 TRP 115 HH2 0.05 0.05 -0.06 -0.04 7.19 7.19 3i2vA1 ALA 116 H 0.18 0.67 0.31 -0.55 8.40 9.01 3i2vA1 ALA 116 HA 0.19 0.24 0.31 -0.75 4.34 4.33 3i2vA1 ALA 116 HB3 0.26 0.02 -0.01 -0.04 1.41 1.64 3i2vA1 ALA 117 H 0.05 0.10 -0.31 -0.55 8.40 7.69 3i2vA1 ALA 117 HA 0.01 0.07 0.33 -0.75 4.34 4.00 3i2vA1 ALA 117 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 3i2vA1 LYS 118 H -0.07 0.37 -0.18 -0.55 8.42 7.99 3i2vA1 LYS 118 HA -0.07 0.16 0.73 -0.75 4.32 4.39 3i2vA1 LYS 118 HB2 -0.07 0.10 0.04 -0.04 1.87 1.90 3i2vA1 LYS 118 HB3 -0.08 -0.07 -0.04 -0.04 1.79 1.56 3i2vA1 LYS 118 HG2 -0.03 0.01 -0.06 -0.04 1.46 1.34 3i2vA1 LYS 118 HG3 -0.02 -0.04 -0.22 -0.04 1.46 1.13 3i2vA1 LYS 118 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.64 3i2vA1 LYS 118 HD3 -0.02 -0.09 -0.02 -0.04 1.68 1.51 3i2vA1 LYS 118 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 3i2vA1 LYS 118 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 3i2vA1 ILE 119 H -0.30 0.50 0.10 -0.55 8.25 8.00 3i2vA1 ILE 119 HA -0.36 0.14 0.69 -0.75 4.18 3.90 3i2vA1 ILE 119 HB -1.56 0.08 0.17 -0.04 1.89 0.54 3i2vA1 ILE 119 HG12 -0.31 -0.00 -0.04 -0.04 1.49 1.09 3i2vA1 ILE 119 HG13 -0.52 -0.02 -0.06 -0.04 1.21 0.56 3i2vA1 ILE 119 HG23 -1.25 -0.01 -0.09 -0.04 0.93 -0.46 3i2vA1 ILE 119 HD13 -0.22 -0.00 -0.27 -0.04 0.88 0.35 3i2vA1 ASP 120 H -0.41 0.56 0.08 -0.55 8.40 8.08 3i2vA1 ASP 120 HA -0.11 0.13 0.72 -0.75 4.63 4.62 3i2vA1 ASP 120 HB2 -0.14 0.10 -0.15 -0.04 2.71 2.48 3i2vA1 ASP 120 HB3 0.11 -0.03 0.09 -0.04 2.70 2.83 3i2vA1 GLY 121 H -0.01 0.17 0.03 -0.55 8.43 8.06 3i2vA1 GLY 121 HA2 0.07 0.31 0.48 -0.51 4.01 4.36 3i2vA1 GLY 121 HA3 0.03 -0.00 0.32 -0.51 4.01 3.85 3i2vA1 THR 122 H 0.09 -0.01 -0.43 -0.55 8.28 7.38 3i2vA1 THR 122 HA 0.06 0.16 0.77 -0.75 4.39 4.63 3i2vA1 THR 122 HB 0.05 0.01 0.08 -0.04 4.32 4.42 3i2vA1 THR 122 HG23 0.05 -0.01 -0.02 -0.04 1.22 1.19 3i2vA1 PHE 123 H 0.32 0.38 -0.14 -0.55 8.34 8.35 3i2vA1 PHE 123 HA 0.13 0.11 0.73 -0.75 4.62 4.84 3i2vA1 PHE 123 HB2 0.37 -0.06 0.08 -0.04 3.15 3.50 3i2vA1 PHE 123 HB3 0.28 -0.01 0.09 -0.04 3.06 3.38 3i2vA1 PHE 123 HD2 0.15 0.03 -0.21 -0.04 7.28 7.22 3i2vA1 PHE 123 HE2 0.09 -0.09 -0.24 -0.04 7.38 7.10 3i2vA1 PHE 123 HZ -0.01 -0.00 -0.26 -0.04 7.32 7.01 3i2vA1 PRO 124 HA 0.07 0.09 0.19 -0.51 4.44 4.28 3i2vA1 PRO 124 HB2 0.02 0.20 -0.06 -0.04 2.28 2.40 3i2vA1 PRO 124 HB3 -0.04 0.02 0.04 -0.04 2.02 2.00 3i2vA1 PRO 124 HG2 -0.19 -0.06 -0.09 -0.04 2.03 1.65 3i2vA1 PRO 124 HG3 -0.21 0.07 0.00 -0.04 2.03 1.85 3i2vA1 PRO 124 HD2 -1.27 -0.03 0.13 -0.04 3.68 2.47 3i2vA1 PRO 124 HD3 -0.32 0.27 0.25 -0.04 3.65 3.81 3i2vA1 GLN 125 H 0.09 0.10 0.12 -0.55 8.47 8.23 3i2vA1 GLN 125 HA 0.08 0.06 0.65 -0.75 4.36 4.39 3i2vA1 GLN 125 HB2 0.04 -0.02 -0.01 -0.04 2.15 2.12 3i2vA1 GLN 125 HB3 0.01 -0.01 0.04 -0.04 2.02 2.02 3i2vA1 GLN 125 HG2 0.06 0.02 0.08 -0.04 2.40 2.53 3i2vA1 GLN 125 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 3i2vA1 GLN 125 HE21 0.08 -0.03 -0.11 -0.04 6.97 6.87 3i2vA1 GLN 125 HE22 0.10 0.08 -0.11 -0.04 7.69 7.72 3i2vA1 TYR 126 H -0.18 0.23 0.03 -0.55 8.29 7.81 3i2vA1 TYR 126 HA 0.01 0.19 0.39 -0.75 4.56 4.38 3i2vA1 TYR 126 HB2 -0.00 -0.00 0.04 -0.04 3.06 3.05 3i2vA1 TYR 126 HB3 -0.01 0.21 -0.32 -0.04 2.98 2.81 3i2vA1 TYR 126 HD2 0.04 0.12 -0.11 -0.04 7.15 7.16 3i2vA1 TYR 126 HE2 0.14 -0.05 0.01 -0.04 6.85 6.91