============================================================================= 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. TRP 10 1.040 64.914 54.212 -3.762 -99.200 -91.000 TRP6 10 1.020 64.492 51.881 -4.120 -99.200 -91.000 HIS 21 0.900 55.614 49.053 -5.490 -99.200 -91.000 TYR 28 0.840 67.983 45.708 -5.096 -99.200 -91.000 TYR 41 0.840 68.755 49.099 5.158 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ti5A12 ARG 1 HA 0.01 -0.10 0.19 -0.75 4.34 3.69 1ti5A12 ARG 1 HB2 0.01 -0.05 0.03 -0.04 1.90 1.85 1ti5A12 ARG 1 HB3 0.01 0.33 -0.10 -0.04 1.80 2.00 1ti5A12 ARG 1 HG2 0.01 -0.01 0.06 -0.04 1.67 1.69 1ti5A12 ARG 1 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 1ti5A12 ARG 1 HD2 0.00 -0.03 0.02 -0.04 3.22 3.18 1ti5A12 ARG 1 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 1ti5A12 THR 2 H 0.01 0.15 0.18 -0.55 8.28 8.07 1ti5A12 THR 2 HA 0.03 0.41 1.14 -0.75 4.39 5.22 1ti5A12 THR 2 HB 0.02 -0.12 -0.17 -0.04 4.32 4.01 1ti5A12 THR 2 HG23 0.04 -0.06 -0.33 -0.04 1.22 0.83 1ti5A12 CYS 3 H 0.01 0.43 0.44 -0.55 8.50 8.83 1ti5A12 CYS 3 HA -0.01 0.18 0.98 -0.75 4.58 4.98 1ti5A12 CYS 3 HB2 0.00 -0.01 0.03 -0.04 2.97 2.95 1ti5A12 CYS 3 HB3 -0.03 0.07 -0.04 -0.04 2.97 2.94 1ti5A12 MET 4 H -0.01 0.17 0.15 -0.55 8.47 8.24 1ti5A12 MET 4 HA -0.12 0.61 0.63 -0.75 4.52 4.89 1ti5A12 MET 4 HB2 0.11 0.02 -0.03 -0.04 2.15 2.21 1ti5A12 MET 4 HB3 0.10 -0.10 -0.18 -0.04 2.03 1.81 1ti5A12 MET 4 HG2 0.00 -0.02 -0.36 -0.04 2.63 2.21 1ti5A12 MET 4 HG3 0.00 -0.05 -0.21 -0.04 2.56 2.26 1ti5A12 MET 4 HE3 0.00 0.01 -0.04 -0.04 2.10 2.03 1ti5A12 ILE 5 H -0.29 0.10 0.31 -0.55 8.25 7.81 1ti5A12 ILE 5 HA -0.26 0.23 0.85 -0.75 4.18 4.24 1ti5A12 ILE 5 HB -0.24 0.06 0.03 -0.04 1.89 1.69 1ti5A12 ILE 5 HG12 -0.38 0.07 -0.15 -0.04 1.49 1.00 1ti5A12 ILE 5 HG13 -0.51 -0.08 -0.66 -0.04 1.21 -0.08 1ti5A12 ILE 5 HG23 -0.54 0.01 -0.02 -0.04 0.93 0.34 1ti5A12 ILE 5 HD13 -0.26 0.09 0.04 -0.04 0.88 0.71 1ti5A12 LYS 6 H -0.48 0.21 0.12 -0.55 8.42 7.72 1ti5A12 LYS 6 HA -1.46 0.15 0.76 -0.75 4.32 3.01 1ti5A12 LYS 6 HB2 -0.36 0.02 0.21 -0.04 1.87 1.70 1ti5A12 LYS 6 HB3 -0.43 0.00 0.02 -0.04 1.79 1.33 1ti5A12 LYS 6 HG2 -0.20 0.04 -0.06 -0.04 1.46 1.20 1ti5A12 LYS 6 HG3 -1.12 -0.03 -0.35 -0.04 1.46 -0.07 1ti5A12 LYS 6 HD2 -0.22 0.04 0.03 -0.04 1.69 1.50 1ti5A12 LYS 6 HD3 -0.26 -0.00 0.12 -0.04 1.68 1.50 1ti5A12 LYS 6 HE2 -0.09 0.01 0.02 -0.04 2.99 2.89 1ti5A12 LYS 6 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.90 1ti5A12 LYS 7 H -0.51 1.33 0.41 -0.55 8.42 9.09 1ti5A12 LYS 7 HA -0.77 0.15 0.77 -0.75 4.32 3.71 1ti5A12 LYS 7 HB2 -0.69 0.17 -0.06 -0.04 1.87 1.26 1ti5A12 LYS 7 HB3 -1.74 -0.05 0.14 -0.04 1.79 0.09 1ti5A12 LYS 7 HG2 -0.88 -0.08 -0.30 -0.04 1.46 0.15 1ti5A12 LYS 7 HG3 -2.47 0.05 -0.19 -0.04 1.46 -1.18 1ti5A12 LYS 7 HD2 -1.11 0.08 -0.10 -0.04 1.69 0.52 1ti5A12 LYS 7 HD3 -1.65 -0.09 -0.00 -0.04 1.68 -0.10 1ti5A12 LYS 7 HE2 -0.49 0.19 -0.08 -0.04 2.99 2.58 1ti5A12 LYS 7 HE3 -0.45 -0.07 -0.24 -0.04 2.99 2.18 1ti5A12 GLU 8 H -0.28 0.34 -0.47 -0.55 8.60 7.65 1ti5A12 GLU 8 HA -0.04 0.01 0.39 -0.75 4.29 3.89 1ti5A12 GLU 8 HB2 -0.03 0.07 0.08 -0.04 2.09 2.16 1ti5A12 GLU 8 HB3 -0.12 0.00 0.05 -0.04 1.99 1.89 1ti5A12 GLU 8 HG2 -0.07 -0.05 -0.11 -0.04 2.34 2.07 1ti5A12 GLU 8 HG3 -0.02 0.03 -0.37 -0.04 2.34 1.95 1ti5A12 GLY 9 H -0.17 0.10 -0.32 -0.55 8.43 7.49 1ti5A12 GLY 9 HA2 0.08 0.09 0.36 -0.51 4.01 4.03 1ti5A12 GLY 9 HA3 0.12 0.03 0.25 -0.51 4.01 3.90 1ti5A12 TRP 10 H 0.11 0.28 -0.75 -0.55 7.97 7.07 1ti5A12 TRP 10 HA -0.00 0.11 0.65 -0.75 4.62 4.62 1ti5A12 TRP 10 HB2 0.01 0.18 0.11 -0.04 3.23 3.49 1ti5A12 TRP 10 HB3 -0.00 -0.04 0.05 -0.04 3.23 3.19 1ti5A12 TRP 10 HD1 -0.00 -0.04 -0.97 -0.04 7.22 6.17 1ti5A12 TRP 10 HE1 0.01 0.01 -0.11 -0.04 10.20 10.07 1ti5A12 TRP 10 HE3 0.02 -0.01 -0.05 -0.04 7.59 7.52 1ti5A12 TRP 10 HZ2 0.06 0.02 -0.08 -0.04 7.44 7.40 1ti5A12 TRP 10 HZ3 0.08 -0.05 -0.60 -0.04 7.13 6.52 1ti5A12 TRP 10 HH2 0.16 0.13 -0.26 -0.04 7.19 7.18 1ti5A12 GLY 11 H 0.16 0.13 -0.14 -0.55 8.43 8.03 1ti5A12 GLY 11 HA2 0.08 -0.04 0.39 -0.51 4.01 3.93 1ti5A12 GLY 11 HA3 0.10 0.20 0.84 -0.51 4.01 4.63 1ti5A12 LYS 12 H 0.05 0.07 0.16 -0.55 8.42 8.16 1ti5A12 LYS 12 HA 0.06 0.09 0.13 -0.75 4.32 3.84 1ti5A12 LYS 12 HB2 0.04 -0.07 0.11 -0.04 1.87 1.91 1ti5A12 LYS 12 HB3 0.04 0.06 0.24 -0.04 1.79 2.09 1ti5A12 LYS 12 HG2 0.04 -0.01 -0.43 -0.04 1.46 1.02 1ti5A12 LYS 12 HG3 0.03 0.01 -0.07 -0.04 1.46 1.39 1ti5A12 LYS 12 HD2 0.04 0.04 0.10 -0.04 1.69 1.83 1ti5A12 LYS 12 HD3 0.05 -0.13 -0.02 -0.04 1.68 1.54 1ti5A12 LYS 12 HE2 0.03 0.00 -0.06 -0.04 2.99 2.92 1ti5A12 LYS 12 HE3 0.03 0.01 0.00 -0.04 2.99 2.99 1ti5A12 CYS 13 H 0.05 0.04 -0.12 -0.55 8.50 7.92 1ti5A12 CYS 13 HA 0.08 0.18 0.69 -0.75 4.58 4.78 1ti5A12 CYS 13 HB2 0.08 0.06 -0.09 -0.04 2.97 2.99 1ti5A12 CYS 13 HB3 0.05 0.00 -0.05 -0.04 2.97 2.93 1ti5A12 LEU 14 H 0.05 -0.02 0.11 -0.55 8.37 7.97 1ti5A12 LEU 14 HA 0.03 0.25 0.78 -0.75 4.35 4.65 1ti5A12 LEU 14 HB2 0.03 0.02 0.00 -0.04 1.64 1.65 1ti5A12 LEU 14 HB3 0.03 0.10 -0.03 -0.04 1.64 1.70 1ti5A12 LEU 14 HG 0.05 -0.37 0.18 -0.04 1.64 1.46 1ti5A12 LEU 14 HD13 0.03 0.02 -0.02 -0.04 0.93 0.92 1ti5A12 LEU 14 HD23 0.05 0.04 -0.01 -0.04 0.89 0.93 1ti5A12 ILE 15 H 0.05 -0.15 0.05 -0.55 8.25 7.64 1ti5A12 ILE 15 HA 0.02 0.35 0.84 -0.75 4.18 4.64 1ti5A12 ILE 15 HB 0.04 -0.45 0.25 -0.04 1.89 1.69 1ti5A12 ILE 15 HG12 0.03 0.20 -0.23 -0.04 1.49 1.45 1ti5A12 ILE 15 HG13 0.04 -0.09 0.04 -0.04 1.21 1.15 1ti5A12 ILE 15 HG23 0.02 0.09 0.13 -0.04 0.93 1.14 1ti5A12 ILE 15 HD13 0.03 0.03 0.04 -0.04 0.88 0.94 1ti5A12 ASP 16 H 0.03 0.06 0.22 -0.55 8.40 8.16 1ti5A12 ASP 16 HA 0.03 0.22 0.85 -0.75 4.63 4.97 1ti5A12 ASP 16 HB2 0.02 -0.00 0.08 -0.04 2.71 2.77 1ti5A12 ASP 16 HB3 0.01 0.06 0.10 -0.04 2.70 2.84 1ti5A12 THR 17 H 0.04 -0.16 0.19 -0.55 8.28 7.80 1ti5A12 THR 17 HA 0.06 0.28 0.87 -0.75 4.39 4.84 1ti5A12 THR 17 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 1ti5A12 THR 17 HG23 0.04 0.02 0.01 -0.04 1.22 1.24 1ti5A12 THR 18 H 0.07 -0.09 0.07 -0.55 8.28 7.78 1ti5A12 THR 18 HA 0.13 0.14 0.33 -0.75 4.39 4.24 1ti5A12 THR 18 HB 0.08 -0.21 0.07 -0.04 4.32 4.22 1ti5A12 THR 18 HG23 0.09 0.07 -0.06 -0.04 1.22 1.28 1ti5A12 CYS 19 H 0.11 -0.02 -0.54 -0.55 8.50 7.50 1ti5A12 CYS 19 HA 0.24 0.14 0.31 -0.75 4.58 4.52 1ti5A12 CYS 19 HB2 0.13 -0.01 0.02 -0.04 2.97 3.07 1ti5A12 CYS 19 HB3 0.11 -0.12 -0.25 -0.04 2.97 2.67 1ti5A12 ALA 20 H 0.13 0.01 -0.44 -0.55 8.40 7.55 1ti5A12 ALA 20 HA 0.17 -0.01 0.10 -0.75 4.34 3.84 1ti5A12 ALA 20 HB3 0.10 0.04 0.20 -0.04 1.41 1.71 1ti5A12 HIS 21 H 0.22 0.55 -0.31 -0.55 8.41 8.33 1ti5A12 HIS 21 HA 0.06 0.00 0.33 -0.75 4.63 4.26 1ti5A12 HIS 21 HB2 0.04 -0.08 0.06 -0.04 3.26 3.25 1ti5A12 HIS 21 HB3 0.05 0.15 0.17 -0.04 3.20 3.53 1ti5A12 HIS 21 HD2 0.01 -0.05 -0.00 -0.04 6.97 6.87 1ti5A12 HIS 21 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.67 1ti5A12 SER 22 H 0.14 0.32 -0.12 -0.55 8.46 8.25 1ti5A12 SER 22 HA -0.35 0.01 0.32 -0.75 4.49 3.71 1ti5A12 SER 22 HB2 0.57 0.10 0.07 -0.04 3.95 4.65 1ti5A12 SER 22 HB3 -1.45 -0.01 0.01 -0.04 3.93 2.44 1ti5A12 CYS 23 H 0.47 0.40 -0.43 -0.55 8.50 8.39 1ti5A12 CYS 23 HA 0.83 -0.01 0.28 -0.75 4.58 4.93 1ti5A12 CYS 23 HB2 0.27 -0.01 -0.04 -0.04 2.97 3.15 1ti5A12 CYS 23 HB3 0.29 0.04 0.05 -0.04 2.97 3.31 1ti5A12 LYS 24 H 0.25 0.69 -0.01 -0.55 8.42 8.79 1ti5A12 LYS 24 HA 0.15 0.40 0.48 -0.75 4.32 4.59 1ti5A12 LYS 24 HB2 0.16 0.07 0.17 -0.04 1.87 2.23 1ti5A12 LYS 24 HB3 0.10 -0.03 0.02 -0.04 1.79 1.83 1ti5A12 LYS 24 HG2 0.14 -0.09 -0.59 -0.04 1.46 0.88 1ti5A12 LYS 24 HG3 0.11 -0.12 -0.09 -0.04 1.46 1.31 1ti5A12 LYS 24 HD2 0.07 0.05 0.10 -0.04 1.69 1.86 1ti5A12 LYS 24 HD3 0.07 0.10 0.12 -0.04 1.68 1.93 1ti5A12 LYS 24 HE2 0.05 -0.07 0.01 -0.04 2.99 2.93 1ti5A12 LYS 24 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1ti5A12 ASN 25 H 0.14 0.50 -0.06 -0.55 8.53 8.56 1ti5A12 ASN 25 HA 0.02 -0.04 0.32 -0.75 4.76 4.31 1ti5A12 ASN 25 HB2 -0.06 0.13 0.09 -0.04 2.88 2.99 1ti5A12 ASN 25 HB3 -0.08 -0.05 0.00 -0.04 2.79 2.62 1ti5A12 ASN 25 HD21 -0.21 -0.02 -0.06 -0.04 7.03 6.69 1ti5A12 ASN 25 HD22 0.37 -0.07 -0.03 -0.04 7.74 7.97 1ti5A12 ARG 26 H 0.11 0.33 -0.77 -0.55 8.46 7.58 1ti5A12 ARG 26 HA -0.02 -0.03 0.53 -0.75 4.34 4.07 1ti5A12 ARG 26 HB2 0.39 0.11 0.12 -0.04 1.90 2.49 1ti5A12 ARG 26 HB3 0.26 0.11 0.11 -0.04 1.80 2.24 1ti5A12 ARG 26 HG2 0.50 -0.11 -0.05 -0.04 1.67 1.97 1ti5A12 ARG 26 HG3 -0.01 -0.00 0.03 -0.04 1.67 1.64 1ti5A12 ARG 26 HD2 0.07 0.05 0.05 -0.04 3.22 3.35 1ti5A12 ARG 26 HD3 0.50 -0.06 -0.02 -0.04 3.22 3.61 1ti5A12 GLY 27 H -0.07 0.53 0.04 -0.55 8.43 8.38 1ti5A12 GLY 27 HA2 -0.11 -0.02 0.31 -0.51 4.01 3.68 1ti5A12 GLY 27 HA3 -0.27 0.09 0.95 -0.51 4.01 4.27 1ti5A12 TYR 28 H 0.03 0.27 0.32 -0.55 8.29 8.36 1ti5A12 TYR 28 HA 0.05 0.08 0.92 -0.75 4.56 4.86 1ti5A12 TYR 28 HB2 0.11 -0.14 -0.55 -0.04 3.06 2.44 1ti5A12 TYR 28 HB3 0.06 0.18 -0.07 -0.04 2.98 3.10 1ti5A12 TYR 28 HD2 0.10 -0.06 -0.04 -0.04 7.15 7.11 1ti5A12 TYR 28 HE2 0.03 -0.04 -0.12 -0.04 6.85 6.68 1ti5A12 ILE 29 H 0.20 0.72 0.52 -0.55 8.25 9.13 1ti5A12 ILE 29 HA 0.09 0.08 0.53 -0.75 4.18 4.13 1ti5A12 ILE 29 HB 0.07 -0.07 -0.13 -0.04 1.89 1.72 1ti5A12 ILE 29 HG12 0.10 -0.05 -0.01 -0.04 1.49 1.50 1ti5A12 ILE 29 HG13 0.08 -0.14 -0.41 -0.04 1.21 0.70 1ti5A12 ILE 29 HG23 0.05 -0.00 -0.05 -0.04 0.93 0.88 1ti5A12 ILE 29 HD13 0.05 0.03 -0.08 -0.04 0.88 0.84 1ti5A12 GLY 30 H 0.14 0.45 0.09 -0.55 8.43 8.57 1ti5A12 GLY 30 HA2 0.13 0.12 0.36 -0.51 4.01 4.11 1ti5A12 GLY 30 HA3 0.08 0.05 0.45 -0.51 4.01 4.08 1ti5A12 GLY 31 H 0.08 0.26 0.27 -0.55 8.43 8.50 1ti5A12 GLY 31 HA2 0.04 -0.17 0.41 -0.51 4.01 3.79 1ti5A12 GLY 31 HA3 0.10 0.24 0.36 -0.51 4.01 4.20 1ti5A12 ASN 32 H 0.10 0.37 0.25 -0.55 8.53 8.71 1ti5A12 ASN 32 HA 0.03 0.31 0.85 -0.75 4.76 5.20 1ti5A12 ASN 32 HB2 -0.02 0.12 -0.00 -0.04 2.88 2.93 1ti5A12 ASN 32 HB3 0.03 -0.07 -0.16 -0.04 2.79 2.55 1ti5A12 ASN 32 HD21 0.07 -0.22 -0.32 -0.04 7.03 6.52 1ti5A12 ASN 32 HD22 -0.20 -0.06 -0.23 -0.04 7.74 7.21 1ti5A12 CYS 33 H -0.01 0.23 0.10 -0.55 8.50 8.27 1ti5A12 CYS 33 HA 0.05 0.21 0.86 -0.75 4.58 4.95 1ti5A12 CYS 33 HB2 0.02 0.04 0.27 -0.04 2.97 3.26 1ti5A12 CYS 33 HB3 0.03 0.02 -0.08 -0.04 2.97 2.90 1ti5A12 LYS 34 H -0.01 0.59 0.16 -0.55 8.42 8.61 1ti5A12 LYS 34 HA -0.08 0.09 0.60 -0.75 4.32 4.18 1ti5A12 LYS 34 HB2 -0.14 0.16 0.12 -0.04 1.87 1.97 1ti5A12 LYS 34 HB3 -0.04 -0.19 0.04 -0.04 1.79 1.56 1ti5A12 LYS 34 HG2 -0.15 0.09 -0.02 -0.04 1.46 1.33 1ti5A12 LYS 34 HG3 -0.09 -0.11 0.06 -0.04 1.46 1.28 1ti5A12 LYS 34 HD2 -0.24 -0.04 -0.09 -0.04 1.69 1.27 1ti5A12 LYS 34 HD3 -0.40 0.06 -0.05 -0.04 1.68 1.25 1ti5A12 LYS 34 HE2 -0.15 0.06 -0.01 -0.04 2.99 2.85 1ti5A12 LYS 34 HE3 -0.10 -0.08 0.05 -0.04 2.99 2.82 1ti5A12 GLY 35 H -0.03 0.20 0.26 -0.55 8.43 8.31 1ti5A12 GLY 35 HA2 -0.00 0.21 0.61 -0.51 4.01 4.32 1ti5A12 GLY 35 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 1ti5A12 MET 36 H -0.03 0.02 0.05 -0.55 8.47 7.97 1ti5A12 MET 36 HA -0.01 0.16 0.45 -0.75 4.52 4.36 1ti5A12 MET 36 HB2 -0.03 -0.10 0.10 -0.04 2.15 2.08 1ti5A12 MET 36 HB3 -0.02 0.08 0.02 -0.04 2.03 2.07 1ti5A12 MET 36 HG2 -0.02 0.05 0.04 -0.04 2.63 2.66 1ti5A12 MET 36 HG3 -0.01 0.06 0.02 -0.04 2.56 2.59 1ti5A12 MET 36 HE3 -0.03 0.02 0.03 -0.04 2.10 2.08 1ti5A12 THR 37 H -0.02 -0.13 -0.41 -0.55 8.28 7.18 1ti5A12 THR 37 HA 0.01 0.27 0.76 -0.75 4.39 4.68 1ti5A12 THR 37 HB 0.04 0.02 -0.02 -0.04 4.32 4.32 1ti5A12 THR 37 HG23 0.00 0.01 -0.17 -0.04 1.22 1.03 1ti5A12 ARG 38 H 0.00 -0.04 -0.46 -0.55 8.46 7.41 1ti5A12 ARG 38 HA 0.02 0.16 0.45 -0.75 4.34 4.21 1ti5A12 ARG 38 HB2 0.02 0.10 0.00 -0.04 1.90 1.99 1ti5A12 ARG 38 HB3 0.02 -0.05 0.16 -0.04 1.80 1.90 1ti5A12 ARG 38 HG2 0.01 -0.11 -0.52 -0.04 1.67 1.02 1ti5A12 ARG 38 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.50 1ti5A12 ARG 38 HD2 0.01 -0.04 0.08 -0.04 3.22 3.23 1ti5A12 ARG 38 HD3 0.01 0.01 0.23 -0.04 3.22 3.42 1ti5A12 THR 39 H 0.04 0.05 -0.07 -0.55 8.28 7.75 1ti5A12 THR 39 HA 0.06 0.22 0.82 -0.75 4.39 4.74 1ti5A12 THR 39 HB 0.29 -0.10 -0.16 -0.04 4.32 4.31 1ti5A12 THR 39 HG23 0.02 -0.01 -0.08 -0.04 1.22 1.11 1ti5A12 CYS 40 H 0.04 0.24 -0.13 -0.55 8.50 8.09 1ti5A12 CYS 40 HA 0.12 0.28 0.79 -0.75 4.58 5.02 1ti5A12 CYS 40 HB2 0.14 0.09 -0.05 -0.04 2.97 3.12 1ti5A12 CYS 40 HB3 0.03 0.15 0.07 -0.04 2.97 3.19 1ti5A12 TYR 41 H 0.19 0.36 0.29 -0.55 8.29 8.58 1ti5A12 TYR 41 HA -0.20 0.37 1.06 -0.75 4.56 5.04 1ti5A12 TYR 41 HB2 -0.07 -0.14 0.04 -0.04 3.06 2.85 1ti5A12 TYR 41 HB3 -0.11 -0.04 -0.02 -0.04 2.98 2.78 1ti5A12 TYR 41 HD2 -0.09 -0.09 -0.53 -0.04 7.15 6.40 1ti5A12 TYR 41 HE2 -0.07 0.01 -0.21 -0.04 6.85 6.54 1ti5A12 CYS 42 H -0.23 0.14 0.27 -0.55 8.50 8.12 1ti5A12 CYS 42 HA -0.03 0.22 1.28 -0.75 4.58 5.29 1ti5A12 CYS 42 HB2 -0.76 -0.08 0.06 -0.04 2.97 2.15 1ti5A12 CYS 42 HB3 -0.28 0.12 0.02 -0.04 2.97 2.79 1ti5A12 LEU 43 H -0.00 0.33 -0.27 -0.55 8.37 7.88 1ti5A12 LEU 43 HA -0.06 0.32 0.32 -0.75 4.35 4.18 1ti5A12 LEU 43 HB2 0.02 0.06 -0.18 -0.04 1.64 1.50 1ti5A12 LEU 43 HB3 0.01 -0.01 -0.21 -0.04 1.64 1.38 1ti5A12 LEU 43 HG 0.06 -0.14 0.02 -0.04 1.64 1.54 1ti5A12 LEU 43 HD13 0.04 0.06 -0.33 -0.04 0.93 0.67 1ti5A12 LEU 43 HD23 0.04 -0.04 -0.29 -0.04 0.89 0.55 1ti5A12 VAL 44 H -0.01 0.42 0.49 -0.55 8.24 8.59 1ti5A12 VAL 44 HA 0.21 0.01 0.99 -0.75 4.13 4.58 1ti5A12 VAL 44 HB 0.39 0.16 0.10 -0.04 2.12 2.73 1ti5A12 VAL 44 HG13 -0.13 0.01 -0.15 -0.04 0.97 0.66 1ti5A12 VAL 44 HG23 0.08 -0.03 -0.35 -0.04 0.95 0.61 1ti5A12 ASN 45 H 0.10 0.20 0.13 -0.55 8.53 8.42 1ti5A12 ASN 45 HA 0.04 0.43 0.71 -0.75 4.76 5.19 1ti5A12 ASN 45 HB2 0.05 -0.06 0.22 -0.04 2.88 3.04 1ti5A12 ASN 45 HB3 0.04 -0.01 0.24 -0.04 2.79 3.01 1ti5A12 ASN 45 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 1ti5A12 ASN 45 HD22 0.02 -0.05 0.04 -0.04 7.74 7.71 1ti5A12 CYS 46 H 0.03 0.29 0.07 -0.55 8.50 8.35 1ti5A12 CYS 46 HA 0.03 0.23 0.61 -0.75 4.58 4.70 1ti5A12 CYS 46 HB2 0.03 0.03 -0.18 -0.04 2.97 2.81 1ti5A12 CYS 46 HB3 0.02 -0.05 -0.16 -0.04 2.97 2.74