============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 9 1.000 7.849 24.196 57.931 -99.200 -91.000 PHE 14 1.000 4.632 25.319 43.170 -99.200 -91.000 HIS 22 0.900 7.921 34.602 30.021 -99.200 -91.000 PHE 28 1.000 4.294 22.663 37.710 -99.200 -91.000 TYR 33 0.840 -7.336 26.314 35.297 -99.200 -91.000 TYR 42 0.840 -10.628 16.063 46.678 -99.200 -91.000 HIS 48 0.900 -19.207 6.953 42.973 -99.200 -91.000 TRP 50 1.040 -23.251 13.166 51.074 -99.200 -91.000 TRP6 50 1.020 -24.421 13.247 53.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ojhA1 ILE 5 HA 0.01 -0.06 0.15 -0.75 4.18 3.52 1ojhA1 GLU 6 H 0.01 0.09 0.06 -0.55 8.60 8.21 1ojhA1 GLU 6 HA 0.01 0.10 0.73 -0.75 4.29 4.37 1ojhA1 LEU 7 H 0.02 0.19 0.14 -0.55 8.37 8.17 1ojhA1 LEU 7 HA 0.02 0.07 0.57 -0.75 4.35 4.25 1ojhA1 LEU 7 HB2 0.03 -0.00 0.05 -0.04 1.64 1.67 1ojhA1 LEU 7 HB3 0.03 -0.07 -0.05 -0.04 1.64 1.51 1ojhA1 LEU 7 HG 0.02 0.15 -0.11 -0.04 1.64 1.66 1ojhA1 LEU 7 HD13 0.02 0.00 -0.06 -0.04 0.93 0.86 1ojhA1 LEU 7 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 1ojhA1 SER 8 H 0.02 0.11 0.15 -0.55 8.46 8.20 1ojhA1 SER 8 HA 0.03 0.19 0.58 -0.75 4.49 4.53 1ojhA1 SER 8 HB2 0.02 -0.02 0.17 -0.04 3.95 4.07 1ojhA1 SER 8 HB3 0.02 0.15 0.15 -0.04 3.93 4.20 1ojhA1 LEU 9 H 0.04 0.19 0.17 -0.55 8.37 8.23 1ojhA1 LEU 9 HA 0.13 0.14 0.40 -0.75 4.35 4.27 1ojhA1 LEU 9 HB2 0.06 0.05 0.17 -0.04 1.64 1.89 1ojhA1 LEU 9 HB3 0.04 -0.01 0.13 -0.04 1.64 1.76 1ojhA1 LEU 9 HG 0.24 -0.02 -0.02 -0.04 1.64 1.81 1ojhA1 LEU 9 HD13 0.20 0.01 0.05 -0.04 0.93 1.15 1ojhA1 LEU 9 HD23 0.05 0.02 0.01 -0.04 0.89 0.93 1ojhA1 GLU 10 H 0.04 0.08 -0.13 -0.55 8.60 8.04 1ojhA1 GLU 10 HA 0.03 0.12 0.34 -0.75 4.29 4.03 1ojhA1 GLU 10 HB2 -0.00 0.07 0.05 -0.04 2.09 2.16 1ojhA1 GLU 10 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 1ojhA1 GLU 10 HG2 0.02 -0.18 0.04 -0.04 2.34 2.18 1ojhA1 GLU 10 HG3 0.02 0.07 -0.13 -0.04 2.34 2.26 1ojhA1 GLN 11 H 0.06 0.03 -0.23 -0.55 8.47 7.78 1ojhA1 GLN 11 HA 0.06 0.08 0.54 -0.75 4.36 4.28 1ojhA1 GLN 11 HB2 0.04 0.05 0.08 -0.04 2.15 2.29 1ojhA1 GLN 11 HB3 0.04 0.07 -0.01 -0.04 2.02 2.07 1ojhA1 GLN 11 HG2 0.02 0.07 0.04 -0.04 2.40 2.49 1ojhA1 GLN 11 HG3 0.03 -0.09 0.04 -0.04 2.39 2.33 1ojhA1 GLN 11 HE21 0.00 0.06 0.02 -0.04 6.97 7.02 1ojhA1 GLN 11 HE22 0.01 0.03 0.01 -0.04 7.69 7.69 1ojhA1 GLN 12 H 0.10 0.52 -0.24 -0.55 8.47 8.30 1ojhA1 GLN 12 HA 0.04 0.04 0.43 -0.75 4.36 4.12 1ojhA1 GLN 12 HB2 0.13 0.12 0.16 -0.04 2.15 2.51 1ojhA1 GLN 12 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 1ojhA1 GLN 12 HG2 0.02 -0.02 -0.00 -0.04 2.40 2.36 1ojhA1 GLN 12 HG3 0.05 0.07 -0.12 -0.04 2.39 2.35 1ojhA1 GLN 12 HE21 0.05 -0.08 -0.09 -0.04 6.97 6.81 1ojhA1 GLN 12 HE22 0.04 0.36 -0.28 -0.04 7.69 7.78 1ojhA1 PHE 13 H 0.36 0.45 -0.13 -0.55 8.34 8.46 1ojhA1 PHE 13 HA 0.02 0.03 0.37 -0.75 4.62 4.29 1ojhA1 PHE 13 HB2 0.02 0.09 0.19 -0.04 3.15 3.41 1ojhA1 PHE 13 HB3 0.02 -0.01 -0.02 -0.04 3.06 3.01 1ojhA1 PHE 13 HD2 0.01 0.13 0.04 -0.04 7.28 7.43 1ojhA1 PHE 13 HE2 0.01 -0.01 -0.01 -0.04 7.38 7.33 1ojhA1 PHE 13 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 1ojhA1 SER 14 H 0.16 0.48 -0.09 -0.55 8.46 8.46 1ojhA1 SER 14 HA 0.12 0.02 0.37 -0.75 4.49 4.24 1ojhA1 SER 14 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 1ojhA1 SER 14 HB3 0.07 0.00 0.11 -0.04 3.93 4.07 1ojhA1 ILE 15 H 0.08 0.57 -0.15 -0.55 8.25 8.20 1ojhA1 ILE 15 HA 0.13 0.02 0.39 -0.75 4.18 3.97 1ojhA1 ILE 15 HB 0.05 0.09 0.13 -0.04 1.89 2.12 1ojhA1 ILE 15 HG12 0.04 -0.02 0.02 -0.04 1.49 1.48 1ojhA1 ILE 15 HG13 0.05 -0.05 0.06 -0.04 1.21 1.22 1ojhA1 ILE 15 HG23 0.09 -0.01 -0.05 -0.04 0.93 0.92 1ojhA1 ILE 15 HD13 0.03 0.00 -0.07 -0.04 0.88 0.81 1ojhA1 ARG 16 H 0.03 0.55 -0.11 -0.55 8.46 8.38 1ojhA1 ARG 16 HA 0.01 0.01 0.55 -0.75 4.34 4.16 1ojhA1 ARG 16 HB2 -0.07 0.02 0.13 -0.04 1.90 1.94 1ojhA1 ARG 16 HB3 -0.09 0.11 0.17 -0.04 1.80 1.95 1ojhA1 ARG 16 HG2 -0.05 -0.01 -0.16 -0.04 1.67 1.41 1ojhA1 ARG 16 HG3 -0.05 -0.04 0.06 -0.04 1.67 1.60 1ojhA1 ARG 16 HD2 -0.14 -0.01 -0.00 -0.04 3.22 3.04 1ojhA1 ARG 16 HD3 -0.19 -0.00 -0.02 -0.04 3.22 2.97 1ojhA1 SER 17 H 0.07 0.58 -0.12 -0.55 8.46 8.44 1ojhA1 SER 17 HA 0.04 -0.01 0.41 -0.75 4.49 4.18 1ojhA1 SER 17 HB2 0.11 0.16 0.18 -0.04 3.95 4.36 1ojhA1 SER 17 HB3 0.08 -0.05 0.03 -0.04 3.93 3.95 1ojhA1 PHE 18 H 0.22 0.49 -0.14 -0.55 8.34 8.36 1ojhA1 PHE 18 HA 0.01 0.01 0.49 -0.75 4.62 4.37 1ojhA1 PHE 18 HB2 0.04 0.03 0.12 -0.04 3.15 3.30 1ojhA1 PHE 18 HB3 0.04 0.10 0.16 -0.04 3.06 3.31 1ojhA1 PHE 18 HD2 0.05 0.01 -0.02 -0.04 7.28 7.27 1ojhA1 PHE 18 HE2 0.13 0.00 -0.03 -0.04 7.38 7.44 1ojhA1 PHE 18 HZ 0.43 0.01 -0.04 -0.04 7.32 7.67 1ojhA1 ALA 19 H 0.10 0.67 -0.04 -0.55 8.40 8.58 1ojhA1 ALA 19 HA -0.11 -0.03 0.43 -0.75 4.34 3.88 1ojhA1 ALA 19 HB3 0.01 0.02 0.14 -0.04 1.41 1.53 1ojhA1 THR 20 H -0.03 0.55 -0.18 -0.55 8.28 8.07 1ojhA1 THR 20 HA -0.05 -0.01 0.39 -0.75 4.39 3.97 1ojhA1 THR 20 HB -0.03 0.16 0.14 -0.04 4.32 4.55 1ojhA1 THR 20 HG23 -0.03 -0.02 -0.06 -0.04 1.22 1.07 1ojhA1 GLN 21 H -0.12 0.38 -0.19 -0.55 8.47 7.99 1ojhA1 GLN 21 HA -0.11 0.03 0.46 -0.75 4.36 3.99 1ojhA1 GLN 21 HB2 -0.26 0.13 0.19 -0.04 2.15 2.17 1ojhA1 GLN 21 HB3 -0.17 -0.05 0.05 -0.04 2.02 1.81 1ojhA1 GLN 21 HG2 -0.05 -0.06 0.03 -0.04 2.40 2.28 1ojhA1 GLN 21 HG3 -0.04 0.24 0.13 -0.04 2.39 2.68 1ojhA1 GLN 21 HE21 0.08 -0.06 -0.05 -0.04 6.97 6.89 1ojhA1 GLN 21 HE22 0.08 0.13 -0.20 -0.04 7.69 7.66 1ojhA1 VAL 22 H -0.35 0.51 -0.09 -0.55 8.24 7.76 1ojhA1 VAL 22 HA -0.23 0.02 0.34 -0.75 4.13 3.51 1ojhA1 VAL 22 HB -0.26 0.08 0.13 -0.04 2.12 2.03 1ojhA1 VAL 22 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 1ojhA1 VAL 22 HG23 -0.79 0.02 -0.00 -0.04 0.95 0.14 1ojhA1 GLN 23 H -0.11 0.48 -0.21 -0.55 8.47 8.07 1ojhA1 GLN 23 HA -0.06 0.01 0.24 -0.75 4.36 3.80 1ojhA1 GLN 23 HB2 -0.04 -0.08 0.12 -0.04 2.15 2.11 1ojhA1 GLN 23 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.01 1ojhA1 GLN 23 HG2 -0.06 0.19 0.15 -0.04 2.40 2.63 1ojhA1 GLN 23 HG3 -0.05 -0.01 -0.12 -0.04 2.39 2.18 1ojhA1 GLN 23 HE21 -0.03 -0.07 -0.02 -0.04 6.97 6.81 1ojhA1 GLN 23 HE22 -0.03 0.05 -0.01 -0.04 7.69 7.66 1ojhA1 ASN 24 H -0.08 0.27 -0.77 -0.55 8.53 7.39 1ojhA1 ASN 24 HA -0.04 0.11 0.70 -0.75 4.76 4.78 1ojhA1 ASN 24 HB2 -0.06 0.18 0.12 -0.04 2.88 3.07 1ojhA1 ASN 24 HB3 -0.04 -0.09 0.10 -0.04 2.79 2.72 1ojhA1 ASN 24 HD21 -0.04 -0.13 -0.02 -0.04 7.03 6.80 1ojhA1 ASN 24 HD22 -0.05 0.55 0.10 -0.04 7.74 8.30 1ojhA1 SER 26 HA 0.02 0.06 0.17 -0.75 4.49 3.99 1ojhA1 SER 26 HB2 0.04 -0.08 0.16 -0.04 3.95 4.03 1ojhA1 SER 26 HB3 0.02 0.14 0.18 -0.04 3.93 4.23 1ojhA1 HIS 27 H 0.13 0.15 0.14 -0.55 8.41 8.29 1ojhA1 HIS 27 HA 0.01 0.12 0.41 -0.75 4.63 4.42 1ojhA1 HIS 27 HB2 0.00 0.05 0.17 -0.04 3.26 3.45 1ojhA1 HIS 27 HB3 0.01 -0.06 0.16 -0.04 3.20 3.26 1ojhA1 HIS 27 HD2 0.00 0.01 0.03 -0.04 6.97 6.97 1ojhA1 HIS 27 HE1 0.01 0.01 -0.00 -0.04 7.75 7.72 1ojhA1 ASP 28 H 0.09 0.11 -0.01 -0.55 8.40 8.04 1ojhA1 ASP 28 HA 0.05 0.08 0.45 -0.75 4.63 4.46 1ojhA1 ASP 28 HB2 0.02 0.01 0.09 -0.04 2.71 2.78 1ojhA1 ASP 28 HB3 0.02 0.04 -0.00 -0.04 2.70 2.72 1ojhA1 GLN 29 H 0.06 0.11 -0.33 -0.55 8.47 7.76 1ojhA1 GLN 29 HA 0.07 0.01 0.42 -0.75 4.36 4.10 1ojhA1 GLN 29 HB2 0.03 0.29 0.07 -0.04 2.15 2.50 1ojhA1 GLN 29 HB3 0.02 0.02 -0.06 -0.04 2.02 1.95 1ojhA1 GLN 29 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1ojhA1 GLN 29 HG3 0.03 -0.13 0.01 -0.04 2.39 2.25 1ojhA1 GLN 29 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 1ojhA1 GLN 29 HE22 0.00 -0.06 -0.01 -0.04 7.69 7.58 1ojhA1 ALA 30 H 0.08 0.57 -0.16 -0.55 8.40 8.34 1ojhA1 ALA 30 HA 0.12 0.04 0.48 -0.75 4.34 4.24 1ojhA1 ALA 30 HB3 0.04 0.04 0.12 -0.04 1.41 1.58 1ojhA1 LYS 31 H 0.13 0.55 0.01 -0.55 8.42 8.55 1ojhA1 LYS 31 HA 0.08 0.04 0.54 -0.75 4.32 4.22 1ojhA1 LYS 31 HB2 0.10 0.05 0.19 -0.04 1.87 2.17 1ojhA1 LYS 31 HB3 0.06 -0.03 0.01 -0.04 1.79 1.79 1ojhA1 LYS 31 HG2 0.11 -0.02 0.06 -0.04 1.46 1.56 1ojhA1 LYS 31 HG3 0.25 0.11 0.10 -0.04 1.46 1.87 1ojhA1 LYS 31 HD2 0.07 -0.01 0.01 -0.04 1.69 1.71 1ojhA1 LYS 31 HD3 0.23 -0.01 -0.00 -0.04 1.68 1.86 1ojhA1 LYS 31 HE2 -0.01 -0.02 -0.15 -0.04 2.99 2.77 1ojhA1 LYS 31 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1ojhA1 ASP 32 H 0.09 0.61 -0.11 -0.55 8.40 8.44 1ojhA1 ASP 32 HA 0.06 0.00 0.43 -0.75 4.63 4.36 1ojhA1 ASP 32 HB2 0.10 0.10 0.14 -0.04 2.71 3.02 1ojhA1 ASP 32 HB3 0.09 -0.05 0.03 -0.04 2.70 2.72 1ojhA1 PHE 33 H 0.22 0.53 -0.20 -0.55 8.34 8.33 1ojhA1 PHE 33 HA 0.06 0.02 0.45 -0.75 4.62 4.40 1ojhA1 PHE 33 HB2 0.05 0.06 0.12 -0.04 3.15 3.34 1ojhA1 PHE 33 HB3 0.07 0.08 0.12 -0.04 3.06 3.29 1ojhA1 PHE 33 HD2 0.14 0.02 -0.03 -0.04 7.28 7.36 1ojhA1 PHE 33 HE2 0.27 -0.00 -0.02 -0.04 7.38 7.59 1ojhA1 PHE 33 HZ 0.12 -0.00 -0.01 -0.04 7.32 7.38 1ojhA1 LEU 34 H 0.10 0.61 -0.14 -0.55 8.37 8.41 1ojhA1 LEU 34 HA -0.03 -0.00 0.47 -0.75 4.35 4.04 1ojhA1 LEU 34 HB2 0.06 0.27 0.26 -0.04 1.64 2.19 1ojhA1 LEU 34 HB3 0.02 -0.00 0.02 -0.04 1.64 1.63 1ojhA1 LEU 34 HG 0.07 0.02 0.04 -0.04 1.64 1.73 1ojhA1 LEU 34 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1ojhA1 LEU 34 HD23 0.05 -0.02 0.04 -0.04 0.89 0.92 1ojhA1 VAL 35 H 0.01 0.46 -0.16 -0.55 8.24 7.99 1ojhA1 VAL 35 HA 0.03 0.02 0.40 -0.75 4.13 3.83 1ojhA1 VAL 35 HB 0.02 0.10 0.16 -0.04 2.12 2.36 1ojhA1 VAL 35 HG13 0.03 -0.02 -0.01 -0.04 0.97 0.93 1ojhA1 VAL 35 HG23 0.01 0.05 0.07 -0.04 0.95 1.04 1ojhA1 LYS 36 H -0.08 0.42 -0.18 -0.55 8.42 8.02 1ojhA1 LYS 36 HA -0.04 0.00 0.36 -0.75 4.32 3.89 1ojhA1 LYS 36 HB2 -0.02 0.11 0.17 -0.04 1.87 2.09 1ojhA1 LYS 36 HB3 -0.29 0.10 0.12 -0.04 1.79 1.67 1ojhA1 LYS 36 HG2 -0.01 -0.04 0.06 -0.04 1.46 1.43 1ojhA1 LYS 36 HG3 0.06 -0.02 0.02 -0.04 1.46 1.48 1ojhA1 LYS 36 HD2 0.18 0.00 -0.03 -0.04 1.69 1.80 1ojhA1 LYS 36 HD3 -0.07 0.02 -0.22 -0.04 1.68 1.38 1ojhA1 LYS 36 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 1ojhA1 LYS 36 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 1ojhA1 LEU 37 H -0.42 0.62 -0.07 -0.55 8.37 7.97 1ojhA1 LEU 37 HA -0.23 -0.02 0.48 -0.75 4.35 3.82 1ojhA1 LEU 37 HB2 -0.74 0.08 0.14 -0.04 1.64 1.08 1ojhA1 LEU 37 HB3 -0.18 0.08 0.14 -0.04 1.64 1.64 1ojhA1 LEU 37 HG -0.09 -0.00 -0.10 -0.04 1.64 1.41 1ojhA1 LEU 37 HD13 -0.11 -0.02 0.04 -0.04 0.93 0.80 1ojhA1 LEU 37 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1ojhA1 TYR 38 H 0.03 0.53 -0.14 -0.55 8.29 8.16 1ojhA1 TYR 38 HA -0.05 0.01 0.43 -0.75 4.56 4.20 1ojhA1 TYR 38 HB2 -0.04 -0.00 0.12 -0.04 3.06 3.10 1ojhA1 TYR 38 HB3 -0.04 0.05 0.17 -0.04 2.98 3.12 1ojhA1 TYR 38 HD2 -0.02 0.00 -0.03 -0.04 7.15 7.06 1ojhA1 TYR 38 HE2 -0.01 -0.03 -0.00 -0.04 6.85 6.77 1ojhA1 GLU 39 H 0.02 0.50 -0.09 -0.55 8.60 8.49 1ojhA1 GLU 39 HA -0.11 -0.02 0.43 -0.75 4.29 3.84 1ojhA1 GLU 39 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 1ojhA1 GLU 39 HB3 -0.03 0.12 0.16 -0.04 1.99 2.21 1ojhA1 GLU 39 HG2 -0.03 -0.02 -0.17 -0.04 2.34 2.08 1ojhA1 GLU 39 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.28 1ojhA1 GLN 40 H -0.09 0.43 -0.33 -0.55 8.47 7.93 1ojhA1 GLN 40 HA -0.06 -0.05 0.26 -0.75 4.36 3.75 1ojhA1 GLN 40 HB2 -0.06 0.06 0.12 -0.04 2.15 2.23 1ojhA1 GLN 40 HB3 -0.08 0.20 0.22 -0.04 2.02 2.31 1ojhA1 GLN 40 HG2 -0.04 -0.06 0.12 -0.04 2.40 2.38 1ojhA1 GLN 40 HG3 -0.03 -0.05 0.07 -0.04 2.39 2.34 1ojhA1 GLN 40 HE21 0.02 -0.02 0.01 -0.04 6.97 6.95 1ojhA1 GLN 40 HE22 -0.01 -0.04 0.03 -0.04 7.69 7.64 1ojhA1 VAL 42 HA -0.14 -0.11 0.37 -0.75 4.13 3.49 1ojhA1 VAL 42 HB -0.19 0.10 0.14 -0.04 2.12 2.13 1ojhA1 VAL 42 HG13 -0.07 -0.03 -0.06 -0.04 0.97 0.77 1ojhA1 VAL 42 HG23 -0.51 0.05 0.09 -0.04 0.95 0.54 1ojhA1 VAL 43 H -0.09 0.74 -0.47 -0.55 8.24 7.86 1ojhA1 VAL 43 HA -0.04 -0.02 0.49 -0.75 4.13 3.80 1ojhA1 VAL 43 HB -0.05 0.13 0.14 -0.04 2.12 2.30 1ojhA1 VAL 43 HG13 -0.04 -0.03 -0.11 -0.04 0.97 0.75 1ojhA1 VAL 43 HG23 -0.04 0.03 0.02 -0.04 0.95 0.93 1ojhA1 ARG 44 H -0.05 0.74 0.34 -0.55 8.46 8.93 1ojhA1 ARG 44 HA -0.10 0.02 0.59 -0.75 4.34 4.09 1ojhA1 ARG 44 HB2 0.00 0.10 0.08 -0.04 1.90 2.04 1ojhA1 ARG 44 HB3 0.07 -0.06 -0.02 -0.04 1.80 1.75 1ojhA1 ARG 44 HG2 -0.07 -0.07 0.08 -0.04 1.67 1.57 1ojhA1 ARG 44 HG3 -0.04 0.16 0.14 -0.04 1.67 1.89 1ojhA1 ARG 44 HD2 -0.01 0.06 0.04 -0.04 3.22 3.26 1ojhA1 ARG 44 HD3 0.04 -0.05 0.01 -0.04 3.22 3.18 1ojhA1 GLU 45 H -0.00 0.25 -0.22 -0.55 8.60 8.08 1ojhA1 GLU 45 HA 0.14 0.01 0.45 -0.75 4.29 4.13 1ojhA1 GLU 45 HB2 0.00 0.01 0.11 -0.04 2.09 2.17 1ojhA1 GLU 45 HB3 -0.02 0.26 0.17 -0.04 1.99 2.36 1ojhA1 GLU 45 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.32 1ojhA1 GLU 45 HG3 0.03 -0.05 -0.10 -0.04 2.34 2.18 1ojhA1 ALA 46 H -0.01 0.55 -0.12 -0.55 8.40 8.27 1ojhA1 ALA 46 HA 0.02 0.00 0.45 -0.75 4.34 4.06 1ojhA1 ALA 46 HB3 -0.01 0.04 0.15 -0.04 1.41 1.54 1ojhA1 THR 47 H -0.04 0.45 -0.23 -0.55 8.28 7.91 1ojhA1 THR 47 HA -0.04 0.01 0.36 -0.75 4.39 3.97 1ojhA1 THR 47 HB -0.23 0.12 0.23 -0.04 4.32 4.39 1ojhA1 THR 47 HG23 -0.15 -0.02 -0.01 -0.04 1.22 1.00 1ojhA1 TYR 48 H 0.00 0.64 -0.03 -0.55 8.29 8.35 1ojhA1 TYR 48 HA 0.02 -0.00 0.47 -0.75 4.56 4.30 1ojhA1 TYR 48 HB2 0.00 0.12 0.17 -0.04 3.06 3.32 1ojhA1 TYR 48 HB3 0.02 -0.05 0.01 -0.04 2.98 2.92 1ojhA1 TYR 48 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 1ojhA1 TYR 48 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 1ojhA1 GLN 49 H 0.11 0.49 -0.28 -0.55 8.47 8.24 1ojhA1 GLN 49 HA 0.09 -0.01 0.37 -0.75 4.36 4.06 1ojhA1 GLN 49 HB2 0.05 0.18 0.20 -0.04 2.15 2.54 1ojhA1 GLN 49 HB3 0.04 -0.06 0.04 -0.04 2.02 2.00 1ojhA1 GLN 49 HG2 0.04 -0.07 0.05 -0.04 2.40 2.37 1ojhA1 GLN 49 HG3 0.06 0.15 0.09 -0.04 2.39 2.65 1ojhA1 GLN 49 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1ojhA1 GLN 49 HE22 0.02 -0.02 0.01 -0.04 7.69 7.66 1ojhA1 GLU 50 H 0.06 0.44 -0.23 -0.55 8.60 8.31 1ojhA1 GLU 50 HA 0.08 0.00 0.46 -0.75 4.29 4.08 1ojhA1 GLU 50 HB2 0.05 0.15 0.23 -0.04 2.09 2.48 1ojhA1 GLU 50 HB3 0.13 -0.04 0.01 -0.04 1.99 2.06 1ojhA1 GLU 50 HG2 0.07 -0.05 0.04 -0.04 2.34 2.36 1ojhA1 GLU 50 HG3 0.04 0.07 0.04 -0.04 2.34 2.45 1ojhA1 LEU 51 H 0.10 0.45 -0.11 -0.55 8.37 8.26 1ojhA1 LEU 51 HA 0.12 0.03 0.37 -0.75 4.35 4.13 1ojhA1 LEU 51 HB2 0.16 0.10 0.16 -0.04 1.64 2.01 1ojhA1 LEU 51 HB3 0.10 -0.04 -0.00 -0.04 1.64 1.66 1ojhA1 LEU 51 HG -0.01 0.17 0.05 -0.04 1.64 1.81 1ojhA1 LEU 51 HD13 -0.05 -0.03 -0.04 -0.04 0.93 0.77 1ojhA1 LEU 51 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.82 1ojhA1 LEU 52 H 0.14 0.52 -0.16 -0.55 8.37 8.33 1ojhA1 LEU 52 HA 0.19 0.02 0.41 -0.75 4.35 4.21 1ojhA1 LEU 52 HB2 0.12 0.13 0.18 -0.04 1.64 2.03 1ojhA1 LEU 52 HB3 0.19 -0.06 -0.03 -0.04 1.64 1.71 1ojhA1 LEU 52 HG 0.14 0.07 0.05 -0.04 1.64 1.86 1ojhA1 LEU 52 HD13 0.07 -0.02 -0.02 -0.04 0.93 0.92 1ojhA1 LEU 52 HD23 0.20 -0.02 0.02 -0.04 0.89 1.05 1ojhA1 LYS 53 H 0.09 0.50 -0.11 -0.55 8.42 8.34 1ojhA1 LYS 53 HA 0.09 -0.05 0.45 -0.75 4.32 4.05 1ojhA1 LYS 53 HB2 0.00 0.01 0.15 -0.04 1.87 1.98 1ojhA1 LYS 53 HB3 -0.07 0.15 0.17 -0.04 1.79 2.00 1ojhA1 LYS 53 HG2 -0.26 0.03 -0.12 -0.04 1.46 1.07 1ojhA1 LYS 53 HG3 -0.05 -0.06 0.07 -0.04 1.46 1.37 1ojhA1 LYS 53 HD2 -0.05 -0.04 0.00 -0.04 1.69 1.56 1ojhA1 LYS 53 HD3 -0.03 -0.00 0.01 -0.04 1.68 1.62 1ojhA1 LYS 53 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.89 1ojhA1 LYS 53 HE3 -0.19 0.05 -0.01 -0.04 2.99 2.80 1ojhA1 HIS 54 H 0.11 0.39 -0.33 -0.55 8.41 8.04 1ojhA1 HIS 54 HA 0.02 0.09 0.39 -0.75 4.63 4.38 1ojhA1 HIS 54 HB2 0.02 0.08 0.11 -0.04 3.26 3.42 1ojhA1 HIS 54 HB3 -0.00 -0.06 0.14 -0.04 3.20 3.23 1ojhA1 HIS 54 HD2 0.01 0.00 0.01 -0.04 6.97 6.94 1ojhA1 HIS 54 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 1ojhA1 GLN 55 H 0.07 0.28 -0.50 -0.55 8.47 7.77 1ojhA1 GLN 55 HA -0.12 0.09 0.83 -0.75 4.36 4.40 1ojhA1 GLN 55 HB2 -0.22 0.10 0.22 -0.04 2.15 2.21 1ojhA1 GLN 55 HB3 -0.59 -0.10 0.03 -0.04 2.02 1.33 1ojhA1 GLN 55 HG2 -0.10 -0.03 0.04 -0.04 2.40 2.27 1ojhA1 GLN 55 HG3 -0.01 0.21 0.02 -0.04 2.39 2.57 1ojhA1 GLN 55 HE21 -0.03 -0.06 -0.01 -0.04 6.97 6.83 1ojhA1 GLN 55 HE22 -0.05 0.00 -0.01 -0.04 7.69 7.60 1ojhA1 TRP 56 H 0.17 0.32 0.05 -0.55 7.97 7.96 1ojhA1 TRP 56 HA 0.00 0.08 0.22 -0.75 4.62 4.16 1ojhA1 TRP 56 HB2 -0.01 0.06 0.11 -0.04 3.23 3.35 1ojhA1 TRP 56 HB3 -0.01 -0.04 0.07 -0.04 3.23 3.22 1ojhA1 TRP 56 HD1 0.01 0.22 0.08 -0.04 7.22 7.48 1ojhA1 TRP 56 HE1 0.01 -0.03 0.02 -0.04 10.20 10.15 1ojhA1 TRP 56 HE3 -0.00 0.01 0.00 -0.04 7.59 7.56 1ojhA1 TRP 56 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 1ojhA1 TRP 56 HZ3 0.00 -0.02 -0.01 -0.04 7.13 7.07 1ojhA1 TRP 56 HH2 0.00 -0.02 -0.01 -0.04 7.19 7.12