============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 7.333 1.429 17.391 -99.200 -91.000 TYR 8 0.840 15.329 10.017 1.494 -99.200 -91.000 PHE 10 1.000 3.959 9.672 -0.095 -99.200 -91.000 TRP 35 1.040 -0.609 -3.333 2.126 -99.200 -91.000 TRP6 35 1.020 -2.964 -3.480 2.161 -99.200 -91.000 TRP 36 1.040 2.873 -4.427 -5.689 -99.200 -91.000 TRP6 36 1.020 2.775 -6.452 -6.886 -99.200 -91.000 PHE 47 1.000 -1.993 2.265 -1.353 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1aojB1 LYS 6 HA -0.09 -0.09 0.25 -0.75 4.32 3.63 1aojB1 LYS 6 HB2 0.15 -0.02 0.06 -0.04 1.87 2.02 1aojB1 LYS 6 HB3 0.03 0.01 -0.10 -0.04 1.79 1.69 1aojB1 LYS 6 HG2 -0.01 -0.01 0.05 -0.04 1.46 1.44 1aojB1 LYS 6 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 1aojB1 LYS 6 HD2 0.13 0.00 -0.02 -0.04 1.69 1.76 1aojB1 LYS 6 HD3 -0.07 0.01 -0.01 -0.04 1.68 1.57 1aojB1 LYS 6 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.94 1aojB1 LYS 6 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1aojB1 LYS 7 H -0.21 0.16 0.17 -0.55 8.42 7.99 1aojB1 LYS 7 HA -0.00 0.21 0.98 -0.75 4.32 4.75 1aojB1 LYS 7 HB2 -0.09 0.16 0.18 -0.04 1.87 2.08 1aojB1 LYS 7 HB3 -0.07 -0.04 0.03 -0.04 1.79 1.68 1aojB1 LYS 7 HG2 -0.02 -0.02 -0.01 -0.04 1.46 1.36 1aojB1 LYS 7 HG3 0.00 -0.00 0.06 -0.04 1.46 1.48 1aojB1 LYS 7 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 1aojB1 LYS 7 HD3 0.00 0.07 -0.78 -0.04 1.68 0.93 1aojB1 LYS 7 HE2 0.01 0.07 -0.12 -0.04 2.99 2.90 1aojB1 LYS 7 HE3 -0.01 -0.02 -0.15 -0.04 2.99 2.77 1aojB1 TYR 8 H 0.11 0.27 0.26 -0.55 8.29 8.38 1aojB1 TYR 8 HA -0.01 0.29 1.02 -0.75 4.56 5.11 1aojB1 TYR 8 HB2 -0.00 -0.02 -0.02 -0.04 3.06 2.98 1aojB1 TYR 8 HB3 -0.01 -0.00 -0.04 -0.04 2.98 2.89 1aojB1 TYR 8 HD2 -0.00 0.03 -0.25 -0.04 7.15 6.88 1aojB1 TYR 8 HE2 -0.00 0.03 -0.15 -0.04 6.85 6.68 1aojB1 ALA 9 H 0.11 0.69 0.35 -0.55 8.40 9.01 1aojB1 ALA 9 HA 0.05 0.09 0.71 -0.75 4.34 4.44 1aojB1 ALA 9 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1aojB1 LYS 10 H 0.02 0.17 0.17 -0.55 8.42 8.22 1aojB1 LYS 10 HA 0.02 0.33 0.95 -0.75 4.32 4.86 1aojB1 LYS 10 HB2 0.01 -0.02 -0.04 -0.04 1.87 1.78 1aojB1 LYS 10 HB3 -0.01 -0.02 -0.02 -0.04 1.79 1.70 1aojB1 LYS 10 HG2 -0.00 -0.02 -0.23 -0.04 1.46 1.17 1aojB1 LYS 10 HG3 -0.00 0.02 -0.20 -0.04 1.46 1.24 1aojB1 LYS 10 HD2 -0.03 0.01 -0.20 -0.04 1.69 1.43 1aojB1 LYS 10 HD3 -0.02 -0.03 -0.02 -0.04 1.68 1.56 1aojB1 LYS 10 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1aojB1 LYS 10 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1aojB1 SER 11 H 0.01 0.53 0.26 -0.55 8.46 8.72 1aojB1 SER 11 HA 0.02 0.07 0.69 -0.75 4.49 4.51 1aojB1 SER 11 HB2 0.04 0.04 0.13 -0.04 3.95 4.11 1aojB1 SER 11 HB3 0.03 -0.00 0.23 -0.04 3.93 4.15 1aojB1 LYS 12 H -0.03 0.18 0.23 -0.55 8.42 8.25 1aojB1 LYS 12 HA -0.24 0.10 0.55 -0.75 4.32 3.98 1aojB1 LYS 12 HB2 -0.16 0.03 0.16 -0.04 1.87 1.86 1aojB1 LYS 12 HB3 -1.00 0.01 0.00 -0.04 1.79 0.75 1aojB1 LYS 12 HG2 -0.42 0.00 0.13 -0.04 1.46 1.13 1aojB1 LYS 12 HG3 -0.18 0.01 0.05 -0.04 1.46 1.29 1aojB1 LYS 12 HD2 -0.08 0.00 0.02 -0.04 1.69 1.59 1aojB1 LYS 12 HD3 -0.58 -0.01 0.00 -0.04 1.68 1.05 1aojB1 LYS 12 HE2 -0.07 -0.01 0.02 -0.04 2.99 2.90 1aojB1 LYS 12 HE3 -0.08 0.01 0.02 -0.04 2.99 2.90 1aojB1 TYR 13 H 0.08 0.10 -0.06 -0.55 8.29 7.86 1aojB1 TYR 13 HA 0.03 0.18 0.78 -0.75 4.56 4.80 1aojB1 TYR 13 HB2 0.05 0.11 -0.03 -0.04 3.06 3.15 1aojB1 TYR 13 HB3 0.04 -0.05 0.16 -0.04 2.98 3.10 1aojB1 TYR 13 HD2 0.03 -0.01 -0.02 -0.04 7.15 7.10 1aojB1 TYR 13 HE2 0.02 0.00 -0.02 -0.04 6.85 6.81 1aojB1 ASP 14 H 0.19 0.12 0.14 -0.55 8.40 8.30 1aojB1 ASP 14 HA 0.11 0.24 0.62 -0.75 4.63 4.84 1aojB1 ASP 14 HB2 0.08 -0.01 0.07 -0.04 2.71 2.80 1aojB1 ASP 14 HB3 0.05 0.03 0.08 -0.04 2.70 2.82 1aojB1 PHE 15 H 0.12 0.64 0.23 -0.55 8.34 8.78 1aojB1 PHE 15 HA 0.03 0.12 0.71 -0.75 4.62 4.72 1aojB1 PHE 15 HB2 0.04 0.08 -0.05 -0.04 3.15 3.18 1aojB1 PHE 15 HB3 0.03 -0.02 0.04 -0.04 3.06 3.07 1aojB1 PHE 15 HD2 0.02 0.08 0.04 -0.04 7.28 7.37 1aojB1 PHE 15 HE2 0.02 -0.05 -0.22 -0.04 7.38 7.09 1aojB1 PHE 15 HZ 0.05 -0.12 -0.14 -0.04 7.32 7.08 1aojB1 VAL 16 H -0.29 0.18 0.04 -0.55 8.24 7.63 1aojB1 VAL 16 HA -0.35 0.08 0.79 -0.75 4.13 3.90 1aojB1 VAL 16 HB -0.19 0.00 0.06 -0.04 2.12 1.95 1aojB1 VAL 16 HG13 -0.13 0.05 -0.08 -0.04 0.97 0.77 1aojB1 VAL 16 HG23 -0.09 -0.00 -0.04 -0.04 0.95 0.77 1aojB1 ALA 17 H -0.38 0.13 0.09 -0.55 8.40 7.69 1aojB1 ALA 17 HA -0.38 -0.01 0.36 -0.75 4.34 3.55 1aojB1 ALA 17 HB3 -0.01 -0.01 -0.26 -0.04 1.41 1.09 1aojB1 ARG 18 H -0.00 0.06 0.12 -0.55 8.46 8.08 1aojB1 ARG 18 HA -0.05 0.12 0.44 -0.75 4.34 4.10 1aojB1 ARG 18 HB2 0.02 0.01 -0.06 -0.04 1.90 1.82 1aojB1 ARG 18 HB3 0.00 0.04 0.07 -0.04 1.80 1.88 1aojB1 ARG 18 HG2 0.10 -0.20 0.14 -0.04 1.67 1.66 1aojB1 ARG 18 HG3 0.07 0.03 0.03 -0.04 1.67 1.77 1aojB1 ARG 18 HD2 0.03 0.06 0.05 -0.04 3.22 3.33 1aojB1 ARG 18 HD3 0.05 -0.00 0.17 -0.04 3.22 3.40 1aojB1 ASN 19 H 0.05 -0.06 -0.07 -0.55 8.53 7.91 1aojB1 ASN 19 HA 0.01 0.29 0.78 -0.75 4.76 5.09 1aojB1 ASN 19 HB2 0.03 -0.22 0.25 -0.04 2.88 2.91 1aojB1 ASN 19 HB3 0.03 0.11 0.05 -0.04 2.79 2.94 1aojB1 ASN 19 HD21 0.12 0.07 -0.06 -0.04 7.03 7.13 1aojB1 ASN 19 HD22 0.07 -0.11 0.10 -0.04 7.74 7.75 1aojB1 SER 20 H 0.04 0.08 0.17 -0.55 8.46 8.21 1aojB1 SER 20 HA 0.03 0.33 0.97 -0.75 4.49 5.06 1aojB1 SER 20 HB2 0.02 -0.03 0.09 -0.04 3.95 3.99 1aojB1 SER 20 HB3 0.02 0.03 0.09 -0.04 3.93 4.04 1aojB1 SER 21 H 0.09 -0.03 0.06 -0.55 8.46 8.03 1aojB1 SER 21 HA 0.10 0.23 0.62 -0.75 4.49 4.68 1aojB1 SER 21 HB2 0.30 -0.00 0.07 -0.04 3.95 4.28 1aojB1 SER 21 HB3 0.16 0.05 0.14 -0.04 3.93 4.24 1aojB1 GLU 22 H 0.11 0.11 -0.65 -0.55 8.60 7.63 1aojB1 GLU 22 HA 0.10 0.24 0.91 -0.75 4.29 4.78 1aojB1 GLU 22 HB2 0.22 -0.08 -0.17 -0.04 2.09 2.02 1aojB1 GLU 22 HB3 0.44 0.07 -0.06 -0.04 1.99 2.40 1aojB1 GLU 22 HG2 0.44 0.14 -0.20 -0.04 2.34 2.69 1aojB1 GLU 22 HG3 0.26 -0.18 -0.40 -0.04 2.34 1.97 1aojB1 LEU 23 H 0.12 0.17 0.05 -0.55 8.37 8.16 1aojB1 LEU 23 HA 0.06 0.18 0.88 -0.75 4.35 4.71 1aojB1 LEU 23 HB2 -0.06 -0.03 0.02 -0.04 1.64 1.53 1aojB1 LEU 23 HB3 0.02 -0.01 0.04 -0.04 1.64 1.65 1aojB1 LEU 23 HG -0.04 -0.02 -0.03 -0.04 1.64 1.51 1aojB1 LEU 23 HD13 0.00 0.02 -0.11 -0.04 0.93 0.80 1aojB1 LEU 23 HD23 0.01 0.03 0.07 -0.04 0.89 0.96 1aojB1 SER 24 H 0.05 0.18 0.16 -0.55 8.46 8.30 1aojB1 SER 24 HA 0.02 0.27 0.67 -0.75 4.49 4.69 1aojB1 SER 24 HB2 -0.02 0.01 0.18 -0.04 3.95 4.08 1aojB1 SER 24 HB3 -0.05 0.03 0.07 -0.04 3.93 3.94 1aojB1 VAL 25 H 0.17 0.46 0.38 -0.55 8.24 8.70 1aojB1 VAL 25 HA 0.06 0.17 0.96 -0.75 4.13 4.58 1aojB1 VAL 25 HB 0.07 0.04 0.05 -0.04 2.12 2.25 1aojB1 VAL 25 HG13 0.08 0.04 -0.30 -0.04 0.97 0.75 1aojB1 VAL 25 HG23 0.19 0.00 -0.04 -0.04 0.95 1.06 1aojB1 MET 26 H 0.04 0.17 0.14 -0.55 8.47 8.27 1aojB1 MET 26 HA 0.04 0.07 0.81 -0.75 4.52 4.70 1aojB1 MET 26 HB2 0.02 0.02 0.02 -0.04 2.15 2.17 1aojB1 MET 26 HB3 0.02 0.07 0.03 -0.04 2.03 2.11 1aojB1 MET 26 HG2 0.02 -0.02 -0.10 -0.04 2.63 2.48 1aojB1 MET 26 HG3 0.01 0.04 -0.02 -0.04 2.56 2.55 1aojB1 MET 26 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.97 1aojB1 LYS 27 H 0.03 0.06 0.02 -0.55 8.42 7.99 1aojB1 LYS 27 HA 0.02 0.14 0.11 -0.75 4.32 3.84 1aojB1 LYS 27 HB2 0.03 -0.10 -0.01 -0.04 1.87 1.75 1aojB1 LYS 27 HB3 0.00 0.01 -0.02 -0.04 1.79 1.74 1aojB1 LYS 27 HG2 -0.06 0.07 -0.13 -0.04 1.46 1.30 1aojB1 LYS 27 HG3 -0.03 -0.02 -0.30 -0.04 1.46 1.06 1aojB1 LYS 27 HD2 0.00 -0.04 0.06 -0.04 1.69 1.67 1aojB1 LYS 27 HD3 0.00 -0.06 -0.02 -0.04 1.68 1.56 1aojB1 LYS 27 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 1aojB1 LYS 27 HE3 -0.04 -0.04 -0.03 -0.04 2.99 2.84 1aojB1 ASP 28 H -0.02 0.86 0.28 -0.55 8.40 8.97 1aojB1 ASP 28 HA -0.02 0.02 0.32 -0.75 4.63 4.20 1aojB1 ASP 28 HB2 -0.01 0.24 -0.14 -0.04 2.71 2.76 1aojB1 ASP 28 HB3 -0.01 -0.05 0.23 -0.04 2.70 2.83 1aojB1 ASP 29 H 0.01 0.23 -0.01 -0.55 8.40 8.09 1aojB1 ASP 29 HA 0.01 0.12 0.70 -0.75 4.63 4.71 1aojB1 ASP 29 HB2 0.03 0.34 0.19 -0.04 2.71 3.23 1aojB1 ASP 29 HB3 0.03 -0.01 -0.05 -0.04 2.70 2.63 1aojB1 VAL 30 H 0.02 0.18 0.16 -0.55 8.24 8.06 1aojB1 VAL 30 HA 0.04 0.21 0.95 -0.75 4.13 4.58 1aojB1 VAL 30 HB 0.06 0.02 -0.04 -0.04 2.12 2.12 1aojB1 VAL 30 HG13 0.01 0.01 -0.13 -0.04 0.97 0.81 1aojB1 VAL 30 HG23 0.01 0.01 0.13 -0.04 0.95 1.06 1aojB1 LEU 31 H 0.06 0.71 0.39 -0.55 8.37 8.97 1aojB1 LEU 31 HA 0.04 0.15 1.00 -0.75 4.35 4.79 1aojB1 LEU 31 HB2 0.01 0.01 0.02 -0.04 1.64 1.63 1aojB1 LEU 31 HB3 -0.02 0.06 -0.01 -0.04 1.64 1.63 1aojB1 LEU 31 HG 0.02 -0.05 -0.50 -0.04 1.64 1.07 1aojB1 LEU 31 HD13 0.01 0.00 -0.10 -0.04 0.93 0.80 1aojB1 LEU 31 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.83 1aojB1 GLU 32 H -0.04 0.13 0.18 -0.55 8.60 8.33 1aojB1 GLU 32 HA -0.38 0.32 0.93 -0.75 4.29 4.40 1aojB1 GLU 32 HB2 -0.16 -0.03 0.07 -0.04 2.09 1.93 1aojB1 GLU 32 HB3 -0.14 -0.07 0.08 -0.04 1.99 1.82 1aojB1 GLU 32 HG2 -0.39 0.07 0.04 -0.04 2.34 2.02 1aojB1 GLU 32 HG3 -0.91 0.02 0.02 -0.04 2.34 1.44 1aojB1 ILE 33 H -0.25 0.59 0.05 -0.55 8.25 8.09 1aojB1 ILE 33 HA -0.08 0.08 0.84 -0.75 4.18 4.26 1aojB1 ILE 33 HB -0.08 -0.10 0.03 -0.04 1.89 1.71 1aojB1 ILE 33 HG12 -0.04 -0.01 -0.15 -0.04 1.49 1.26 1aojB1 ILE 33 HG13 -0.05 -0.01 -0.39 -0.04 1.21 0.71 1aojB1 ILE 33 HG23 -0.02 0.15 -0.16 -0.04 0.93 0.86 1aojB1 ILE 33 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.66 1aojB1 LEU 34 H -0.07 0.15 0.14 -0.55 8.37 8.04 1aojB1 LEU 34 HA -0.04 -0.00 0.67 -0.75 4.35 4.22 1aojB1 LEU 34 HB2 -0.05 -0.03 0.14 -0.04 1.64 1.66 1aojB1 LEU 34 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 1aojB1 LEU 34 HG -0.08 0.07 -0.02 -0.04 1.64 1.57 1aojB1 LEU 34 HD13 -0.08 -0.00 0.01 -0.04 0.93 0.81 1aojB1 LEU 34 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.67 1aojB1 ASP 35 H -0.02 0.13 0.20 -0.55 8.40 8.17 1aojB1 ASP 35 HA 0.00 0.05 0.28 -0.75 4.63 4.21 1aojB1 ASP 35 HB2 0.06 0.07 -0.11 -0.04 2.71 2.69 1aojB1 ASP 35 HB3 0.03 -0.14 0.10 -0.04 2.70 2.66 1aojB1 ASP 36 H 0.00 0.03 0.11 -0.55 8.40 7.99 1aojB1 ASP 36 HA -0.00 0.37 1.06 -0.75 4.63 5.30 1aojB1 ASP 36 HB2 -0.01 -0.01 -0.01 -0.04 2.71 2.65 1aojB1 ASP 36 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 1aojB1 ARG 37 H 0.00 -0.09 0.01 -0.55 8.46 7.83 1aojB1 ARG 37 HA -0.00 0.18 0.70 -0.75 4.34 4.46 1aojB1 ARG 37 HB2 -0.02 0.01 -0.03 -0.04 1.90 1.82 1aojB1 ARG 37 HB3 -0.03 -0.01 0.16 -0.04 1.80 1.88 1aojB1 ARG 37 HG2 -0.06 0.00 0.04 -0.04 1.67 1.62 1aojB1 ARG 37 HG3 -0.06 0.05 -0.03 -0.04 1.67 1.59 1aojB1 ARG 37 HD2 -0.03 0.01 -0.01 -0.04 3.22 3.15 1aojB1 ARG 37 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.12 1aojB1 ARG 38 H 0.07 0.19 -0.32 -0.55 8.46 7.85 1aojB1 ARG 38 HA 0.12 0.10 0.45 -0.75 4.34 4.26 1aojB1 ARG 38 HB2 0.20 -0.04 0.07 -0.04 1.90 2.08 1aojB1 ARG 38 HB3 0.83 -0.04 -0.05 -0.04 1.80 2.50 1aojB1 ARG 38 HG2 0.15 0.29 -0.00 -0.04 1.67 2.07 1aojB1 ARG 38 HG3 0.20 -0.04 0.01 -0.04 1.67 1.80 1aojB1 ARG 38 HD2 1.13 -0.04 -0.05 -0.04 3.22 4.23 1aojB1 ARG 38 HD3 0.36 -0.01 0.01 -0.04 3.22 3.53 1aojB1 GLN 39 H 0.14 0.08 -0.02 -0.55 8.47 8.13 1aojB1 GLN 39 HA 0.08 0.03 0.35 -0.75 4.36 4.06 1aojB1 GLN 39 HB2 -0.17 0.10 0.06 -0.04 2.15 2.10 1aojB1 GLN 39 HB3 -0.07 0.02 0.06 -0.04 2.02 1.98 1aojB1 GLN 39 HG2 0.01 -0.15 -0.25 -0.04 2.40 1.98 1aojB1 GLN 39 HG3 -0.05 0.06 -0.30 -0.04 2.39 2.05 1aojB1 GLN 39 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 1aojB1 GLN 39 HE22 0.02 0.01 -0.00 -0.04 7.69 7.68 1aojB1 TRP 40 H 0.38 0.09 0.01 -0.55 7.97 7.90 1aojB1 TRP 40 HA -0.11 0.19 0.90 -0.75 4.62 4.84 1aojB1 TRP 40 HB2 0.09 -0.04 -0.04 -0.04 3.23 3.19 1aojB1 TRP 40 HB3 0.27 0.04 -0.13 -0.04 3.23 3.37 1aojB1 TRP 40 HD1 -0.06 -0.22 -0.34 -0.04 7.22 6.56 1aojB1 TRP 40 HE1 -0.06 0.02 -0.07 -0.04 10.20 10.05 1aojB1 TRP 40 HE3 0.21 -0.13 -0.51 -0.04 7.59 7.12 1aojB1 TRP 40 HZ2 -0.03 0.00 -0.05 -0.04 7.44 7.32 1aojB1 TRP 40 HZ3 0.09 0.32 -0.25 -0.04 7.13 7.25 1aojB1 TRP 40 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 1aojB1 TRP 41 H 0.27 0.50 0.30 -0.55 7.97 8.49 1aojB1 TRP 41 HA 0.17 0.18 0.91 -0.75 4.62 5.12 1aojB1 TRP 41 HB2 0.05 0.03 0.02 -0.04 3.23 3.29 1aojB1 TRP 41 HB3 0.04 0.05 -0.04 -0.04 3.23 3.23 1aojB1 TRP 41 HD1 0.10 0.12 -0.20 -0.04 7.22 7.19 1aojB1 TRP 41 HE1 0.03 -0.01 -0.09 -0.04 10.20 10.10 1aojB1 TRP 41 HE3 0.00 -0.01 -0.07 -0.04 7.59 7.47 1aojB1 TRP 41 HZ2 0.00 -0.01 -0.03 -0.04 7.44 7.36 1aojB1 TRP 41 HZ3 -0.01 0.02 -0.11 -0.04 7.13 6.99 1aojB1 TRP 41 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 1aojB1 LYS 42 H 0.17 0.17 0.13 -0.55 8.42 8.34 1aojB1 LYS 42 HA -0.42 0.27 0.88 -0.75 4.32 4.30 1aojB1 LYS 42 HB2 -0.18 -0.03 0.06 -0.04 1.87 1.68 1aojB1 LYS 42 HB3 -0.09 -0.02 0.18 -0.04 1.79 1.83 1aojB1 LYS 42 HG2 -0.18 -0.02 -0.07 -0.04 1.46 1.15 1aojB1 LYS 42 HG3 -0.51 0.14 0.02 -0.04 1.46 1.07 1aojB1 LYS 42 HD2 -0.84 0.02 -0.10 -0.04 1.69 0.73 1aojB1 LYS 42 HD3 -0.08 -0.02 -0.04 -0.04 1.68 1.49 1aojB1 LYS 42 HE2 -0.21 0.03 -0.11 -0.04 2.99 2.66 1aojB1 LYS 42 HE3 -0.02 -0.05 -0.13 -0.04 2.99 2.75 1aojB1 VAL 43 H -0.03 0.51 0.28 -0.55 8.24 8.45 1aojB1 VAL 43 HA 0.01 0.24 1.09 -0.75 4.13 4.71 1aojB1 VAL 43 HB 0.06 0.00 0.05 -0.04 2.12 2.19 1aojB1 VAL 43 HG13 0.19 0.03 -0.29 -0.04 0.97 0.85 1aojB1 VAL 43 HG23 0.07 0.00 -0.21 -0.04 0.95 0.77 1aojB1 ARG 44 H 0.00 0.21 0.16 -0.55 8.46 8.27 1aojB1 ARG 44 HA -0.01 0.28 1.19 -0.75 4.34 5.05 1aojB1 ARG 44 HB2 -0.02 -0.04 -0.09 -0.04 1.90 1.71 1aojB1 ARG 44 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 1aojB1 ARG 44 HG2 -0.00 0.05 -0.11 -0.04 1.67 1.57 1aojB1 ARG 44 HG3 -0.01 0.03 -0.09 -0.04 1.67 1.56 1aojB1 ARG 44 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.07 1aojB1 ARG 44 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 1aojB1 ASN 45 H 0.00 0.97 0.22 -0.55 8.53 9.17 1aojB1 ASN 45 HA 0.01 0.10 0.43 -0.75 4.76 4.55 1aojB1 ASN 45 HB2 0.01 0.30 0.15 -0.04 2.88 3.30 1aojB1 ASN 45 HB3 0.01 -0.45 0.01 -0.04 2.79 2.31 1aojB1 ASN 45 HD21 0.02 0.07 -0.04 -0.04 7.03 7.05 1aojB1 ASN 45 HD22 0.02 -0.08 -0.01 -0.04 7.74 7.62 1aojB1 ALA 46 H 0.01 0.20 0.16 -0.55 8.40 8.22 1aojB1 ALA 46 HA 0.00 0.18 0.49 -0.75 4.34 4.25 1aojB1 ALA 46 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 1aojB1 SER 47 H 0.01 -0.20 -0.90 -0.55 8.46 6.83 1aojB1 SER 47 HA 0.00 0.26 0.81 -0.75 4.49 4.81 1aojB1 SER 47 HB2 0.01 0.02 -0.06 -0.04 3.95 3.87 1aojB1 SER 47 HB3 0.01 -0.10 -0.01 -0.04 3.93 3.78 1aojB1 GLY 48 H 0.00 0.32 -0.19 -0.55 8.43 8.02 1aojB1 GLY 48 HA2 -0.00 0.08 0.30 -0.51 4.01 3.88 1aojB1 GLY 48 HA3 0.00 0.20 0.78 -0.51 4.01 4.48 1aojB1 ASP 49 H 0.01 -0.01 -0.25 -0.55 8.40 7.60 1aojB1 ASP 49 HA 0.01 0.10 0.39 -0.75 4.63 4.37 1aojB1 ASP 49 HB2 0.01 -0.08 -0.01 -0.04 2.71 2.60 1aojB1 ASP 49 HB3 0.02 0.08 0.05 -0.04 2.70 2.80 1aojB1 SER 50 H 0.00 0.21 0.26 -0.55 8.46 8.38 1aojB1 SER 50 HA -0.02 0.31 1.06 -0.75 4.49 5.09 1aojB1 SER 50 HB2 -0.02 0.05 -0.04 -0.04 3.95 3.90 1aojB1 SER 50 HB3 -0.03 -0.08 0.03 -0.04 3.93 3.81 1aojB1 GLY 51 H -0.08 0.60 0.32 -0.55 8.43 8.74 1aojB1 GLY 51 HA2 -0.06 0.04 0.45 -0.51 4.01 3.93 1aojB1 GLY 51 HA3 0.05 0.05 0.41 -0.51 4.01 4.00 1aojB1 PHE 52 H 0.29 0.17 0.19 -0.55 8.34 8.45 1aojB1 PHE 52 HA 0.28 0.37 1.16 -0.75 4.62 5.68 1aojB1 PHE 52 HB2 -0.07 -0.01 0.09 -0.04 3.15 3.11 1aojB1 PHE 52 HB3 0.44 -0.01 -0.05 -0.04 3.06 3.39 1aojB1 PHE 52 HD2 0.10 -0.01 -0.16 -0.04 7.28 7.17 1aojB1 PHE 52 HE2 0.04 0.11 -0.10 -0.04 7.38 7.38 1aojB1 PHE 52 HZ 0.03 -0.07 -0.09 -0.04 7.32 7.15 1aojB1 VAL 53 H 0.50 0.47 0.30 -0.55 8.24 8.96 1aojB1 VAL 53 HA 0.10 0.18 0.77 -0.75 4.13 4.42 1aojB1 VAL 53 HB 0.10 -0.05 -0.06 -0.04 2.12 2.07 1aojB1 VAL 53 HG13 -0.07 0.04 -0.13 -0.04 0.97 0.76 1aojB1 VAL 53 HG23 0.13 -0.02 -0.35 -0.04 0.95 0.67 1aojB1 PRO 54 HA -0.98 0.16 0.57 -0.51 4.44 3.68 1aojB1 PRO 54 HB2 -0.46 -0.07 0.07 -0.04 2.28 1.77 1aojB1 PRO 54 HB3 -0.82 0.13 0.13 -0.04 2.02 1.42 1aojB1 PRO 54 HG2 -0.39 0.03 0.10 -0.04 2.03 1.74 1aojB1 PRO 54 HG3 -0.81 0.06 0.07 -0.04 2.03 1.30 1aojB1 PRO 54 HD2 -0.31 0.11 0.20 -0.04 3.68 3.64 1aojB1 PRO 54 HD3 -0.88 0.16 0.16 -0.04 3.65 3.04 1aojB1 ASN 55 H -0.63 0.53 0.43 -0.55 8.53 8.31 1aojB1 ASN 55 HA -0.57 0.07 0.47 -0.75 4.76 3.97 1aojB1 ASN 55 HB2 -1.65 0.02 0.08 -0.04 2.88 1.29 1aojB1 ASN 55 HB3 -2.35 -0.05 0.10 -0.04 2.79 0.45 1aojB1 ASN 55 HD21 -0.40 -0.09 0.00 -0.04 7.03 6.50 1aojB1 ASN 55 HD22 -1.43 -0.09 -0.11 -0.04 7.74 6.06 1aojB1 ASN 56 H -0.36 0.16 -0.11 -0.55 8.53 7.66 1aojB1 ASN 56 HA -0.20 0.11 0.42 -0.75 4.76 4.34 1aojB1 ASN 56 HB2 -0.13 0.01 0.12 -0.04 2.88 2.83 1aojB1 ASN 56 HB3 -0.18 0.01 0.11 -0.04 2.79 2.69 1aojB1 ASN 56 HD21 -0.16 -0.01 0.02 -0.04 7.03 6.85 1aojB1 ASN 56 HD22 -0.13 -0.01 0.03 -0.04 7.74 7.60 1aojB1 ILE 57 H -0.22 0.28 -0.55 -0.55 8.25 7.21 1aojB1 ILE 57 HA -0.09 0.18 0.83 -0.75 4.18 4.35 1aojB1 ILE 57 HB -0.08 -0.03 0.14 -0.04 1.89 1.89 1aojB1 ILE 57 HG12 -0.17 0.35 -0.03 -0.04 1.49 1.59 1aojB1 ILE 57 HG13 -0.08 -0.04 -0.15 -0.04 1.21 0.90 1aojB1 ILE 57 HG23 -0.13 -0.02 -0.10 -0.04 0.93 0.64 1aojB1 ILE 57 HD13 -0.11 -0.03 0.01 -0.04 0.88 0.70 1aojB1 LEU 58 H -0.15 0.68 -0.24 -0.55 8.37 8.11 1aojB1 LEU 58 HA 0.00 0.11 0.96 -0.75 4.35 4.66 1aojB1 LEU 58 HB2 -0.09 0.01 0.13 -0.04 1.64 1.65 1aojB1 LEU 58 HB3 0.18 -0.03 -0.09 -0.04 1.64 1.66 1aojB1 LEU 58 HG -0.05 0.02 -0.38 -0.04 1.64 1.19 1aojB1 LEU 58 HD13 0.06 -0.03 -0.25 -0.04 0.93 0.66 1aojB1 LEU 58 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 1aojB1 ASP 59 H 0.04 0.17 0.08 -0.55 8.40 8.14 1aojB1 ASP 59 HA 0.06 0.12 0.73 -0.75 4.63 4.78 1aojB1 ASP 59 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 1aojB1 ASP 59 HB3 0.03 0.06 -0.10 -0.04 2.70 2.64 1aojB1 ILE 60 H 0.11 0.15 0.12 -0.55 8.25 8.09 1aojB1 ILE 60 HA 0.09 0.02 0.45 -0.75 4.18 3.99 1aojB1 ILE 60 HB 0.08 -0.02 0.10 -0.04 1.89 2.00 1aojB1 ILE 60 HG12 0.30 0.04 0.02 -0.04 1.49 1.81 1aojB1 ILE 60 HG13 0.09 -0.01 0.01 -0.04 1.21 1.26 1aojB1 ILE 60 HG23 0.00 -0.00 -0.20 -0.04 0.93 0.68 1aojB1 ILE 60 HD13 -0.05 0.00 -0.05 -0.04 0.88 0.75 1aojB1 MET 61 H 0.02 0.09 0.21 -0.55 8.47 8.25 1aojB1 MET 61 HA 0.02 0.13 0.68 -0.75 4.52 4.59 1aojB1 MET 61 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 1aojB1 MET 61 HB3 0.01 0.00 0.05 -0.04 2.03 2.05 1aojB1 MET 61 HG2 0.02 0.12 -0.04 -0.04 2.63 2.69 1aojB1 MET 61 HG3 0.02 -0.02 0.08 -0.04 2.56 2.60 1aojB1 MET 61 HE3 0.01 0.01 -0.00 -0.04 2.10 2.08 1aojB1 ARG 62 H 0.01 0.30 0.20 -0.55 8.46 8.41 1aojB1 ARG 62 HA -0.00 0.09 0.60 -0.75 4.34 4.27 1aojB1 ARG 62 HB2 -0.00 -0.04 0.08 -0.04 1.90 1.90 1aojB1 ARG 62 HB3 0.01 0.02 -0.45 -0.04 1.80 1.33 1aojB1 ARG 62 HG2 0.00 -0.02 -0.74 -0.04 1.67 0.87 1aojB1 ARG 62 HG3 0.00 0.06 -0.16 -0.04 1.67 1.53 1aojB1 ARG 62 HD2 0.01 -0.01 -0.11 -0.04 3.22 3.06 1aojB1 ARG 62 HD3 0.01 -0.00 -0.10 -0.04 3.22 3.09 1aojB1 THR 63 H -0.00 0.12 0.11 -0.55 8.28 7.96 1aojB1 THR 63 HA -0.00 0.12 0.56 -0.75 4.39 4.31 1aojB1 THR 63 HB -0.00 -0.02 0.16 -0.04 4.32 4.41 1aojB1 THR 63 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 1aojB1 PRO 64 HA 0.00 0.09 0.35 -0.51 4.44 4.38 1aojB1 PRO 64 HB2 0.00 -0.09 0.13 -0.04 2.28 2.28 1aojB1 PRO 64 HB3 0.00 0.05 0.08 -0.04 2.02 2.11 1aojB1 PRO 64 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 1aojB1 PRO 64 HG3 0.00 0.06 0.11 -0.04 2.03 2.17 1aojB1 PRO 64 HD2 -0.00 0.08 0.11 -0.04 3.68 3.83 1aojB1 PRO 64 HD3 -0.00 0.19 0.29 -0.04 3.65 4.08 1aojB1 GLU 65 H 0.00 0.14 -0.02 -0.55 8.60 8.17 1aojB1 GLU 65 HA 0.00 0.03 0.14 -0.75 4.29 3.71 1aojB1 GLU 65 HB2 0.00 0.02 0.22 -0.04 2.09 2.29 1aojB1 GLU 65 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 1aojB1 GLU 65 HG2 0.00 0.27 -0.51 -0.04 2.34 2.06 1aojB1 GLU 65 HG3 0.00 -0.03 0.06 -0.04 2.34 2.33