============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 1 1.000 92.716 353.813 219.365 -99.200 -91.000 PHE 12 1.000 76.941 346.264 226.083 -99.200 -91.000 HIS 21 0.900 66.820 343.724 220.692 -99.200 -91.000 TYR 32 0.840 63.631 347.214 217.523 -99.200 -91.000 TYR 45 0.840 57.977 351.202 196.406 -99.200 -91.000 TYR 48 0.840 51.937 350.832 194.376 -99.200 -91.000 TRP 52 1.040 52.869 349.255 187.932 -99.200 -91.000 TRP6 52 1.020 55.067 350.046 188.375 -99.200 -91.000 PHE 55 1.000 45.389 343.711 188.813 -99.200 -91.000 HIS 57 0.900 48.941 348.553 185.788 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocrJ1 PHE 1 HA 0.00 -0.03 0.14 -0.75 4.62 3.98 1ocrJ1 PHE 1 HB2 0.01 -0.01 -0.01 -0.04 3.15 3.10 1ocrJ1 PHE 1 HB3 0.01 -0.17 0.18 -0.04 3.06 3.03 1ocrJ1 PHE 1 HD2 0.01 -0.00 0.04 -0.04 7.28 7.29 1ocrJ1 PHE 1 HE2 0.01 0.00 0.02 -0.04 7.38 7.36 1ocrJ1 PHE 1 HZ 0.01 0.01 0.01 -0.04 7.32 7.30 1ocrJ1 GLU 2 H 0.19 0.18 0.14 -0.55 8.60 8.56 1ocrJ1 GLU 2 HA 0.07 0.17 0.73 -0.75 4.29 4.51 1ocrJ1 GLU 2 HB2 0.03 -0.02 0.01 -0.04 2.09 2.08 1ocrJ1 GLU 2 HB3 0.04 0.11 -0.06 -0.04 1.99 2.03 1ocrJ1 GLU 2 HG2 0.02 -0.06 0.05 -0.04 2.34 2.32 1ocrJ1 GLU 2 HG3 0.02 -0.03 -0.12 -0.04 2.34 2.17 1ocrJ1 ASN 3 H 0.04 0.21 0.12 -0.55 8.53 8.35 1ocrJ1 ASN 3 HA 0.05 0.10 0.71 -0.75 4.76 4.87 1ocrJ1 ASN 3 HB2 0.03 0.09 0.12 -0.04 2.88 3.08 1ocrJ1 ASN 3 HB3 0.03 0.04 0.25 -0.04 2.79 3.06 1ocrJ1 ASN 3 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 1ocrJ1 ASN 3 HD22 0.02 0.08 0.04 -0.04 7.74 7.83 1ocrJ1 ARG 4 H 0.05 0.32 0.19 -0.55 8.46 8.48 1ocrJ1 ARG 4 HA 0.03 0.19 0.83 -0.75 4.34 4.64 1ocrJ1 ARG 4 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 1ocrJ1 ARG 4 HB3 0.03 0.07 -0.06 -0.04 1.80 1.79 1ocrJ1 ARG 4 HG2 0.05 -0.02 -0.10 -0.04 1.67 1.56 1ocrJ1 ARG 4 HG3 0.04 0.00 0.05 -0.04 1.67 1.72 1ocrJ1 ARG 4 HD2 0.05 0.01 0.02 -0.04 3.22 3.26 1ocrJ1 ARG 4 HD3 0.03 0.01 0.02 -0.04 3.22 3.24 1ocrJ1 VAL 5 H 0.04 0.14 -0.25 -0.55 8.24 7.62 1ocrJ1 VAL 5 HA 0.05 0.13 0.47 -0.75 4.13 4.03 1ocrJ1 VAL 5 HB 0.03 -0.00 0.10 -0.04 2.12 2.21 1ocrJ1 VAL 5 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 1ocrJ1 VAL 5 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 1ocrJ1 ALA 6 H 0.03 0.16 -0.10 -0.55 8.40 7.94 1ocrJ1 ALA 6 HA 0.03 0.08 0.30 -0.75 4.34 4.00 1ocrJ1 ALA 6 HB3 0.02 0.04 0.06 -0.04 1.41 1.49 1ocrJ1 GLU 7 H 0.03 0.10 -0.43 -0.55 8.60 7.76 1ocrJ1 GLU 7 HA 0.02 0.08 0.46 -0.75 4.29 4.09 1ocrJ1 GLU 7 HB2 0.02 -0.02 0.08 -0.04 2.09 2.12 1ocrJ1 GLU 7 HB3 0.03 0.17 0.11 -0.04 1.99 2.26 1ocrJ1 GLU 7 HG2 0.01 0.01 -0.12 -0.04 2.34 2.20 1ocrJ1 GLU 7 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1ocrJ1 LYS 8 H 0.07 0.37 -0.13 -0.55 8.42 8.17 1ocrJ1 LYS 8 HA 0.10 0.05 0.53 -0.75 4.32 4.24 1ocrJ1 LYS 8 HB2 0.11 0.09 0.21 -0.04 1.87 2.24 1ocrJ1 LYS 8 HB3 0.26 -0.01 0.03 -0.04 1.79 2.03 1ocrJ1 LYS 8 HG2 0.24 -0.00 0.04 -0.04 1.46 1.70 1ocrJ1 LYS 8 HG3 0.12 -0.02 0.03 -0.04 1.46 1.56 1ocrJ1 LYS 8 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 1ocrJ1 LYS 8 HD3 0.07 0.11 0.06 -0.04 1.68 1.87 1ocrJ1 LYS 8 HE2 0.07 0.01 0.02 -0.04 2.99 3.06 1ocrJ1 LYS 8 HE3 0.08 -0.00 -0.00 -0.04 2.99 3.02 1ocrJ1 GLN 9 H 0.08 0.38 -0.19 -0.55 8.47 8.20 1ocrJ1 GLN 9 HA 0.13 0.04 0.37 -0.75 4.36 4.15 1ocrJ1 GLN 9 HB2 0.05 0.16 0.16 -0.04 2.15 2.47 1ocrJ1 GLN 9 HB3 0.05 -0.01 0.01 -0.04 2.02 2.03 1ocrJ1 GLN 9 HG2 0.05 -0.01 -0.02 -0.04 2.40 2.38 1ocrJ1 GLN 9 HG3 0.05 0.16 -0.10 -0.04 2.39 2.46 1ocrJ1 GLN 9 HE21 0.02 -0.00 -0.04 -0.04 6.97 6.90 1ocrJ1 GLN 9 HE22 0.02 0.01 -0.05 -0.04 7.69 7.63 1ocrJ1 LYS 10 H 0.04 0.38 -0.19 -0.55 8.42 8.10 1ocrJ1 LYS 10 HA 0.02 0.02 0.32 -0.75 4.32 3.92 1ocrJ1 LYS 10 HB2 0.00 0.15 0.19 -0.04 1.87 2.17 1ocrJ1 LYS 10 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 1ocrJ1 LYS 10 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1ocrJ1 LYS 10 HG3 0.00 -0.02 0.03 -0.04 1.46 1.43 1ocrJ1 LYS 10 HD2 0.00 -0.01 -0.00 -0.04 1.69 1.64 1ocrJ1 LYS 10 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1ocrJ1 LYS 10 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 1ocrJ1 LYS 10 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 1ocrJ1 LEU 11 H -0.03 0.36 -0.12 -0.55 8.37 8.03 1ocrJ1 LEU 11 HA -0.14 0.00 0.41 -0.75 4.35 3.87 1ocrJ1 LEU 11 HB2 -0.15 0.00 0.17 -0.04 1.64 1.62 1ocrJ1 LEU 11 HB3 -0.37 0.07 0.16 -0.04 1.64 1.47 1ocrJ1 LEU 11 HG -0.24 -0.04 0.08 -0.04 1.64 1.39 1ocrJ1 LEU 11 HD13 -0.22 -0.01 0.04 -0.04 0.93 0.70 1ocrJ1 LEU 11 HD23 -0.91 -0.00 -0.11 -0.04 0.89 -0.17 1ocrJ1 PHE 12 H 0.06 0.50 -0.24 -0.55 8.34 8.11 1ocrJ1 PHE 12 HA -0.01 0.14 0.63 -0.75 4.62 4.62 1ocrJ1 PHE 12 HB2 0.00 0.08 0.11 -0.04 3.15 3.30 1ocrJ1 PHE 12 HB3 -0.00 -0.08 0.08 -0.04 3.06 3.02 1ocrJ1 PHE 12 HD2 -0.00 0.18 0.02 -0.04 7.28 7.44 1ocrJ1 PHE 12 HE2 0.00 -0.08 -0.07 -0.04 7.38 7.19 1ocrJ1 PHE 12 HZ 0.00 -0.05 -0.01 -0.04 7.32 7.23 1ocrJ1 GLN 13 H 0.06 0.40 -0.17 -0.55 8.47 8.21 1ocrJ1 GLN 13 HA 0.06 0.10 0.74 -0.75 4.36 4.50 1ocrJ1 GLN 13 HB2 0.03 0.07 0.06 -0.04 2.15 2.28 1ocrJ1 GLN 13 HB3 0.03 -0.09 0.07 -0.04 2.02 1.98 1ocrJ1 GLN 13 HG2 0.04 -0.04 0.01 -0.04 2.40 2.38 1ocrJ1 GLN 13 HG3 0.08 0.05 -0.05 -0.04 2.39 2.42 1ocrJ1 GLN 13 HE21 0.03 -0.06 -0.05 -0.04 6.97 6.85 1ocrJ1 GLN 13 HE22 0.05 0.01 -0.02 -0.04 7.69 7.70 1ocrJ1 GLU 14 H -0.02 0.31 -0.26 -0.55 8.60 8.09 1ocrJ1 GLU 14 HA -0.01 -0.07 0.41 -0.75 4.29 3.86 1ocrJ1 GLU 14 HB2 -0.06 0.18 0.20 -0.04 2.09 2.37 1ocrJ1 GLU 14 HB3 -0.06 0.05 0.17 -0.04 1.99 2.10 1ocrJ1 GLU 14 HG2 -0.03 -0.06 -0.16 -0.04 2.34 2.05 1ocrJ1 GLU 14 HG3 -0.03 -0.04 0.02 -0.04 2.34 2.25 1ocrJ1 ASP 15 H -0.01 0.11 0.20 -0.55 8.40 8.15 1ocrJ1 ASP 15 HA -0.00 0.09 0.41 -0.75 4.63 4.37 1ocrJ1 ASP 15 HB2 -0.00 0.03 0.23 -0.04 2.71 2.92 1ocrJ1 ASP 15 HB3 -0.01 -0.01 0.26 -0.04 2.70 2.90 1ocrJ1 ASN 16 H -0.02 0.69 0.14 -0.55 8.53 8.79 1ocrJ1 ASN 16 HA -0.02 0.19 0.66 -0.75 4.76 4.84 1ocrJ1 ASN 16 HB2 -0.03 -0.02 0.15 -0.04 2.88 2.94 1ocrJ1 ASN 16 HB3 -0.03 -0.01 -0.03 -0.04 2.79 2.68 1ocrJ1 ASN 16 HD21 -0.08 0.13 0.09 -0.04 7.03 7.13 1ocrJ1 ASN 16 HD22 -0.06 -0.06 0.03 -0.04 7.74 7.60 1ocrJ1 GLY 17 H -0.01 0.11 -0.35 -0.55 8.43 7.63 1ocrJ1 GLY 17 HA2 -0.01 0.00 0.24 -0.51 4.01 3.74 1ocrJ1 GLY 17 HA3 -0.01 0.08 0.40 -0.51 4.01 3.96 1ocrJ1 LEU 18 H -0.02 0.02 -0.49 -0.55 8.37 7.33 1ocrJ1 LEU 18 HA -0.05 0.17 0.68 -0.75 4.35 4.40 1ocrJ1 LEU 18 HB2 -0.04 -0.01 -0.01 -0.04 1.64 1.54 1ocrJ1 LEU 18 HB3 -0.08 -0.03 -0.14 -0.04 1.64 1.36 1ocrJ1 LEU 18 HG -0.04 0.13 -0.12 -0.04 1.64 1.57 1ocrJ1 LEU 18 HD13 -0.05 0.00 -0.13 -0.04 0.93 0.71 1ocrJ1 LEU 18 HD23 -0.06 0.00 -0.06 -0.04 0.89 0.73 1ocrJ1 PRO 19 HA -0.01 0.12 0.53 -0.51 4.44 4.58 1ocrJ1 PRO 19 HB2 0.06 -0.06 0.06 -0.04 2.28 2.30 1ocrJ1 PRO 19 HB3 0.00 0.12 0.11 -0.04 2.02 2.21 1ocrJ1 PRO 19 HG2 -0.57 -0.13 0.04 -0.04 2.03 1.32 1ocrJ1 PRO 19 HG3 -0.17 0.10 0.06 -0.04 2.03 1.98 1ocrJ1 PRO 19 HD2 -0.15 0.07 0.21 -0.04 3.68 3.77 1ocrJ1 PRO 19 HD3 -0.07 0.27 0.20 -0.04 3.65 4.00 1ocrJ1 VAL 20 H 0.04 0.19 0.17 -0.55 8.24 8.09 1ocrJ1 VAL 20 HA 0.08 0.13 0.36 -0.75 4.13 3.94 1ocrJ1 VAL 20 HB 0.04 0.07 0.17 -0.04 2.12 2.36 1ocrJ1 VAL 20 HG13 0.05 0.00 0.02 -0.04 0.97 1.01 1ocrJ1 VAL 20 HG23 -0.00 0.02 0.03 -0.04 0.95 0.95 1ocrJ1 HIS 21 H 0.13 0.09 -0.34 -0.55 8.41 7.74 1ocrJ1 HIS 21 HA 0.00 0.13 0.28 -0.75 4.63 4.29 1ocrJ1 HIS 21 HB2 -0.04 0.03 0.12 -0.04 3.26 3.33 1ocrJ1 HIS 21 HB3 -0.04 -0.01 0.05 -0.04 3.20 3.16 1ocrJ1 HIS 21 HD2 -0.38 0.00 -0.12 -0.04 6.97 6.42 1ocrJ1 HIS 21 HE1 -0.13 0.02 -0.02 -0.04 7.75 7.59 1ocrJ1 LEU 22 H -0.22 0.46 -0.39 -0.55 8.37 7.68 1ocrJ1 LEU 22 HA -0.08 0.09 0.81 -0.75 4.35 4.41 1ocrJ1 LEU 22 HB2 -0.26 0.10 0.01 -0.04 1.64 1.45 1ocrJ1 LEU 22 HB3 -0.14 -0.01 0.06 -0.04 1.64 1.52 1ocrJ1 LEU 22 HG -1.18 -0.09 -0.27 -0.04 1.64 0.05 1ocrJ1 LEU 22 HD13 -0.23 0.01 -0.02 -0.04 0.93 0.65 1ocrJ1 LEU 22 HD23 -0.14 0.04 -0.12 -0.04 0.89 0.63 1ocrJ1 LYS 23 H -0.02 0.28 -0.04 -0.55 8.42 8.09 1ocrJ1 LYS 23 HA -0.04 0.03 0.23 -0.75 4.32 3.79 1ocrJ1 LYS 23 HB2 0.06 0.04 -0.16 -0.04 1.87 1.77 1ocrJ1 LYS 23 HB3 0.28 0.02 0.01 -0.04 1.79 2.06 1ocrJ1 LYS 23 HG2 -0.02 0.05 0.07 -0.04 1.46 1.52 1ocrJ1 LYS 23 HG3 -0.03 -0.09 0.10 -0.04 1.46 1.40 1ocrJ1 LYS 23 HD2 0.04 0.13 -0.08 -0.04 1.69 1.74 1ocrJ1 LYS 23 HD3 0.14 0.05 0.06 -0.04 1.68 1.89 1ocrJ1 LYS 23 HE2 0.03 0.15 -0.11 -0.04 2.99 3.01 1ocrJ1 LYS 23 HE3 -0.01 -0.19 0.09 -0.04 2.99 2.85 1ocrJ1 GLY 24 H 0.12 0.04 -0.72 -0.55 8.43 7.33 1ocrJ1 GLY 24 HA2 -0.20 0.12 0.39 -0.51 4.01 3.82 1ocrJ1 GLY 24 HA3 0.20 -0.05 0.21 -0.51 4.01 3.86 1ocrJ1 GLY 25 H -0.01 0.62 -0.05 -0.55 8.43 8.45 1ocrJ1 GLY 25 HA2 -0.04 0.11 0.25 -0.51 4.01 3.83 1ocrJ1 GLY 25 HA3 -0.01 0.15 1.07 -0.51 4.01 4.71 1ocrJ1 ALA 26 H -0.00 0.21 0.20 -0.55 8.40 8.26 1ocrJ1 ALA 26 HA 0.01 0.16 0.55 -0.75 4.34 4.31 1ocrJ1 ALA 26 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 1ocrJ1 THR 27 H 0.02 0.13 -0.08 -0.55 8.28 7.80 1ocrJ1 THR 27 HA 0.03 0.11 0.58 -0.75 4.39 4.36 1ocrJ1 THR 27 HB 0.04 0.06 -0.07 -0.04 4.32 4.31 1ocrJ1 THR 27 HG23 0.03 0.02 0.03 -0.04 1.22 1.25 1ocrJ1 ASP 28 H 0.05 0.15 -0.30 -0.55 8.40 7.76 1ocrJ1 ASP 28 HA 0.08 0.04 0.35 -0.75 4.63 4.35 1ocrJ1 ASP 28 HB2 0.03 0.16 0.12 -0.04 2.71 2.98 1ocrJ1 ASP 28 HB3 0.06 0.39 0.18 -0.04 2.70 3.28 1ocrJ1 ASN 29 H 0.06 0.18 -0.43 -0.55 8.53 7.79 1ocrJ1 ASN 29 HA 0.18 0.05 0.41 -0.75 4.76 4.65 1ocrJ1 ASN 29 HB2 0.04 0.06 0.14 -0.04 2.88 3.08 1ocrJ1 ASN 29 HB3 0.05 0.17 0.14 -0.04 2.79 3.11 1ocrJ1 ASN 29 HD21 0.10 0.01 0.01 -0.04 7.03 7.11 1ocrJ1 ASN 29 HD22 0.05 0.00 0.03 -0.04 7.74 7.79 1ocrJ1 ILE 30 H 0.06 0.31 -0.07 -0.55 8.25 8.01 1ocrJ1 ILE 30 HA 0.04 0.05 0.44 -0.75 4.18 3.95 1ocrJ1 ILE 30 HB 0.02 -0.01 0.10 -0.04 1.89 1.96 1ocrJ1 ILE 30 HG12 0.03 -0.04 0.09 -0.04 1.49 1.52 1ocrJ1 ILE 30 HG13 0.04 0.08 0.15 -0.04 1.21 1.44 1ocrJ1 ILE 30 HG23 0.03 0.06 0.10 -0.04 0.93 1.07 1ocrJ1 ILE 30 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1ocrJ1 LEU 31 H 0.07 0.61 -0.08 -0.55 8.37 8.43 1ocrJ1 LEU 31 HA 0.04 -0.00 0.35 -0.75 4.35 3.99 1ocrJ1 LEU 31 HB2 0.09 0.14 0.19 -0.04 1.64 2.03 1ocrJ1 LEU 31 HB3 0.09 -0.02 -0.03 -0.04 1.64 1.63 1ocrJ1 LEU 31 HG 0.05 0.01 0.03 -0.04 1.64 1.68 1ocrJ1 LEU 31 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1ocrJ1 LEU 31 HD23 0.04 -0.01 0.03 -0.04 0.89 0.90 1ocrJ1 TYR 32 H 0.22 0.71 -0.06 -0.55 8.29 8.60 1ocrJ1 TYR 32 HA 0.04 -0.04 0.43 -0.75 4.56 4.25 1ocrJ1 TYR 32 HB2 0.13 0.06 0.15 -0.04 3.06 3.36 1ocrJ1 TYR 32 HB3 0.07 0.13 0.26 -0.04 2.98 3.40 1ocrJ1 TYR 32 HD2 0.05 0.01 0.04 -0.04 7.15 7.20 1ocrJ1 TYR 32 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.81 1ocrJ1 ARG 33 H 0.03 0.67 -0.07 -0.55 8.46 8.53 1ocrJ1 ARG 33 HA -0.39 -0.02 0.43 -0.75 4.34 3.60 1ocrJ1 ARG 33 HB2 -0.02 0.10 0.16 -0.04 1.90 2.10 1ocrJ1 ARG 33 HB3 -0.07 -0.05 0.04 -0.04 1.80 1.68 1ocrJ1 ARG 33 HG2 -0.11 -0.05 0.04 -0.04 1.67 1.51 1ocrJ1 ARG 33 HG3 0.06 0.09 0.08 -0.04 1.67 1.87 1ocrJ1 ARG 33 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 1ocrJ1 ARG 33 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 1ocrJ1 VAL 34 H -0.03 0.64 -0.18 -0.55 8.24 8.12 1ocrJ1 VAL 34 HA -0.03 -0.00 0.53 -0.75 4.13 3.87 1ocrJ1 VAL 34 HB 0.00 0.13 0.26 -0.04 2.12 2.47 1ocrJ1 VAL 34 HG13 -0.00 -0.03 -0.06 -0.04 0.97 0.83 1ocrJ1 VAL 34 HG23 0.00 0.05 0.03 -0.04 0.95 0.99 1ocrJ1 THR 35 H -0.03 0.77 0.07 -0.55 8.28 8.54 1ocrJ1 THR 35 HA -0.01 -0.02 0.38 -0.75 4.39 3.98 1ocrJ1 THR 35 HB 0.00 0.12 0.23 -0.04 4.32 4.63 1ocrJ1 THR 35 HG23 0.02 -0.03 -0.04 -0.04 1.22 1.13 1ocrJ1 MET 36 H -0.19 0.69 0.02 -0.55 8.47 8.45 1ocrJ1 MET 36 HA -0.07 -0.01 0.39 -0.75 4.52 4.08 1ocrJ1 MET 36 HB2 -0.34 0.09 0.12 -0.04 2.15 1.98 1ocrJ1 MET 36 HB3 -0.15 -0.04 0.01 -0.04 2.03 1.81 1ocrJ1 MET 36 HG2 -0.25 0.04 0.08 -0.04 2.63 2.46 1ocrJ1 MET 36 HG3 -0.59 -0.01 0.00 -0.04 2.56 1.91 1ocrJ1 MET 36 HE3 -0.02 -0.01 0.07 -0.04 2.10 2.10 1ocrJ1 THR 37 H -0.09 0.46 -0.37 -0.55 8.28 7.73 1ocrJ1 THR 37 HA -0.04 -0.00 0.52 -0.75 4.39 4.12 1ocrJ1 THR 37 HB -0.04 0.13 0.26 -0.04 4.32 4.62 1ocrJ1 THR 37 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.04 1ocrJ1 LEU 38 H -0.02 0.65 0.07 -0.55 8.37 8.52 1ocrJ1 LEU 38 HA 0.00 -0.02 0.48 -0.75 4.35 4.06 1ocrJ1 LEU 38 HB2 -0.00 0.13 0.20 -0.04 1.64 1.93 1ocrJ1 LEU 38 HB3 0.01 -0.05 0.05 -0.04 1.64 1.61 1ocrJ1 LEU 38 HG -0.01 0.13 0.12 -0.04 1.64 1.84 1ocrJ1 LEU 38 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 1ocrJ1 LEU 38 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 1ocrJ1 CYS 39 H -0.01 0.60 -0.14 -0.55 8.50 8.40 1ocrJ1 CYS 39 HA 0.02 0.00 0.34 -0.75 4.58 4.19 1ocrJ1 CYS 39 HB2 -0.01 0.07 0.16 -0.04 2.97 3.16 1ocrJ1 CYS 39 HB3 0.01 -0.04 0.00 -0.04 2.97 2.90 1ocrJ1 LEU 40 H -0.01 0.58 -0.05 -0.55 8.37 8.35 1ocrJ1 LEU 40 HA 0.02 0.01 0.45 -0.75 4.35 4.08 1ocrJ1 LEU 40 HB2 -0.01 0.07 0.20 -0.04 1.64 1.86 1ocrJ1 LEU 40 HB3 0.01 -0.05 0.08 -0.04 1.64 1.63 1ocrJ1 LEU 40 HG -0.01 0.24 0.20 -0.04 1.64 2.03 1ocrJ1 LEU 40 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1ocrJ1 LEU 40 HD23 0.01 -0.03 0.00 -0.04 0.89 0.83 1ocrJ1 GLY 41 H 0.01 0.79 0.00 -0.55 8.43 8.68 1ocrJ1 GLY 41 HA2 0.03 -0.01 0.43 -0.51 4.01 3.94 1ocrJ1 GLY 41 HA3 0.01 0.08 0.38 -0.51 4.01 3.97 1ocrJ1 GLY 42 H 0.04 0.83 -0.03 -0.55 8.43 8.73 1ocrJ1 GLY 42 HA2 0.17 -0.04 0.34 -0.51 4.01 3.96 1ocrJ1 GLY 42 HA3 0.09 0.10 0.34 -0.51 4.01 4.02 1ocrJ1 THR 43 H 0.05 0.54 -0.25 -0.55 8.28 8.07 1ocrJ1 THR 43 HA 0.04 -0.02 0.49 -0.75 4.39 4.15 1ocrJ1 THR 43 HB 0.04 0.11 0.21 -0.04 4.32 4.63 1ocrJ1 THR 43 HG23 0.03 -0.03 -0.02 -0.04 1.22 1.15 1ocrJ1 LEU 44 H 0.07 0.62 -0.08 -0.55 8.37 8.43 1ocrJ1 LEU 44 HA 0.08 -0.02 0.41 -0.75 4.35 4.06 1ocrJ1 LEU 44 HB2 0.08 0.19 0.25 -0.04 1.64 2.11 1ocrJ1 LEU 44 HB3 0.08 -0.08 0.04 -0.04 1.64 1.64 1ocrJ1 LEU 44 HG 0.04 0.22 0.10 -0.04 1.64 1.96 1ocrJ1 LEU 44 HD13 0.02 -0.03 0.00 -0.04 0.93 0.89 1ocrJ1 LEU 44 HD23 0.04 -0.03 0.02 -0.04 0.89 0.88 1ocrJ1 TYR 45 H 0.21 0.63 -0.03 -0.55 8.29 8.55 1ocrJ1 TYR 45 HA 0.12 -0.02 0.41 -0.75 4.56 4.33 1ocrJ1 TYR 45 HB2 0.05 0.01 0.11 -0.04 3.06 3.19 1ocrJ1 TYR 45 HB3 0.06 0.13 0.20 -0.04 2.98 3.33 1ocrJ1 TYR 45 HD2 0.13 -0.00 0.07 -0.04 7.15 7.31 1ocrJ1 TYR 45 HE2 0.21 -0.00 -0.00 -0.04 6.85 7.02 1ocrJ1 SER 46 H 0.07 0.69 -0.10 -0.55 8.46 8.57 1ocrJ1 SER 46 HA -0.21 -0.03 0.37 -0.75 4.49 3.86 1ocrJ1 SER 46 HB2 -0.06 -0.07 0.09 -0.04 3.95 3.88 1ocrJ1 SER 46 HB3 -0.03 0.04 0.14 -0.04 3.93 4.04 1ocrJ1 LEU 47 H 0.05 0.58 -0.12 -0.55 8.37 8.33 1ocrJ1 LEU 47 HA 0.02 -0.01 0.43 -0.75 4.35 4.03 1ocrJ1 LEU 47 HB2 0.07 0.17 0.23 -0.04 1.64 2.07 1ocrJ1 LEU 47 HB3 0.09 -0.02 -0.04 -0.04 1.64 1.63 1ocrJ1 LEU 47 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 1ocrJ1 LEU 47 HD13 0.02 -0.00 0.03 -0.04 0.93 0.94 1ocrJ1 LEU 47 HD23 0.04 0.00 -0.01 -0.04 0.89 0.88 1ocrJ1 TYR 48 H 0.20 0.53 -0.20 -0.55 8.29 8.26 1ocrJ1 TYR 48 HA 0.08 -0.00 0.50 -0.75 4.56 4.38 1ocrJ1 TYR 48 HB2 0.11 -0.03 0.13 -0.04 3.06 3.22 1ocrJ1 TYR 48 HB3 0.14 0.26 0.27 -0.04 2.98 3.60 1ocrJ1 TYR 48 HD2 0.19 0.02 0.03 -0.04 7.15 7.35 1ocrJ1 TYR 48 HE2 0.03 -0.01 -0.02 -0.04 6.85 6.81 1ocrJ1 CYS 49 H -0.08 0.52 0.01 -0.55 8.50 8.40 1ocrJ1 CYS 49 HA -0.06 -0.03 0.39 -0.75 4.58 4.13 1ocrJ1 CYS 49 HB2 -0.18 0.12 0.19 -0.04 2.97 3.06 1ocrJ1 CYS 49 HB3 -0.16 -0.04 0.04 -0.04 2.97 2.78 1ocrJ1 LEU 50 H -0.07 0.62 -0.17 -0.55 8.37 8.20 1ocrJ1 LEU 50 HA -0.10 -0.03 0.33 -0.75 4.35 3.80 1ocrJ1 LEU 50 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.65 1ocrJ1 LEU 50 HB3 -0.01 0.20 0.21 -0.04 1.64 1.99 1ocrJ1 LEU 50 HG -0.03 -0.05 0.01 -0.04 1.64 1.53 1ocrJ1 LEU 50 HD13 0.01 -0.00 -0.14 -0.04 0.93 0.75 1ocrJ1 LEU 50 HD23 -0.06 -0.02 0.03 -0.04 0.89 0.80 1ocrJ1 GLY 51 H 0.00 0.47 -0.22 -0.55 8.43 8.13 1ocrJ1 GLY 51 HA2 0.15 -0.03 0.35 -0.51 4.01 3.96 1ocrJ1 GLY 51 HA3 0.11 0.02 0.35 -0.51 4.01 3.99 1ocrJ1 TRP 52 H -0.03 0.52 0.03 -0.55 7.97 7.94 1ocrJ1 TRP 52 HA -0.18 -0.03 0.42 -0.75 4.62 4.07 1ocrJ1 TRP 52 HB2 -0.49 -0.07 0.11 -0.04 3.23 2.74 1ocrJ1 TRP 52 HB3 -0.46 0.08 0.21 -0.04 3.23 3.02 1ocrJ1 TRP 52 HD1 -1.12 0.01 -0.00 -0.04 7.22 6.07 1ocrJ1 TRP 52 HE1 -0.07 0.00 0.01 -0.04 10.20 10.10 1ocrJ1 TRP 52 HE3 -0.27 -0.01 0.04 -0.04 7.59 7.31 1ocrJ1 TRP 52 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1ocrJ1 TRP 52 HZ3 -0.02 -0.04 0.01 -0.04 7.13 7.04 1ocrJ1 TRP 52 HH2 0.00 -0.03 0.00 -0.04 7.19 7.12 1ocrJ1 ALA 53 H -0.22 0.64 -0.07 -0.55 8.40 8.20 1ocrJ1 ALA 53 HA -0.41 0.02 0.37 -0.75 4.34 3.56 1ocrJ1 ALA 53 HB3 -0.36 -0.02 0.08 -0.04 1.41 1.06 1ocrJ1 SER 54 H 0.03 0.39 -0.40 -0.55 8.46 7.94 1ocrJ1 SER 54 HA -0.13 -0.07 0.38 -0.75 4.49 3.91 1ocrJ1 SER 54 HB2 0.01 0.23 0.15 -0.04 3.95 4.30 1ocrJ1 SER 54 HB3 -0.37 -0.15 0.04 -0.04 3.93 3.41 1ocrJ1 PHE 55 H 0.40 0.42 -0.28 -0.55 8.34 8.33 1ocrJ1 PHE 55 HA 0.03 0.12 0.87 -0.75 4.62 4.88 1ocrJ1 PHE 55 HB2 0.34 0.05 0.04 -0.04 3.15 3.55 1ocrJ1 PHE 55 HB3 0.00 -0.02 0.01 -0.04 3.06 3.01 1ocrJ1 PHE 55 HD2 0.08 0.19 0.03 -0.04 7.28 7.54 1ocrJ1 PHE 55 HE2 0.05 -0.04 -0.01 -0.04 7.38 7.33 1ocrJ1 PHE 55 HZ 0.04 -0.06 -0.02 -0.04 7.32 7.24 1ocrJ1 PRO 56 HA 0.04 0.04 0.46 -0.51 4.44 4.47 1ocrJ1 PRO 56 HB2 -0.00 0.01 0.10 -0.04 2.28 2.35 1ocrJ1 PRO 56 HB3 -0.00 0.01 0.11 -0.04 2.02 2.11 1ocrJ1 PRO 56 HG2 0.00 -0.00 0.17 -0.04 2.03 2.16 1ocrJ1 PRO 56 HG3 0.01 0.00 0.11 -0.04 2.03 2.12 1ocrJ1 PRO 56 HD2 0.14 0.05 0.23 -0.04 3.68 4.06 1ocrJ1 PRO 56 HD3 -0.00 0.15 0.18 -0.04 3.65 3.94 1ocrJ1 HIS 57 H 0.16 0.25 0.17 -0.55 8.41 8.44 1ocrJ1 HIS 57 HA 0.15 0.13 0.90 -0.75 4.63 5.06 1ocrJ1 HIS 57 HB2 0.27 0.08 0.17 -0.04 3.26 3.75 1ocrJ1 HIS 57 HB3 0.44 -0.10 0.13 -0.04 3.20 3.63 1ocrJ1 HIS 57 HD2 0.14 -0.08 0.01 -0.04 6.97 6.99 1ocrJ1 HIS 57 HE1 0.19 -0.05 -0.01 -0.04 7.75 7.85 1ocrJ1 LYS 58 H 0.05 0.40 -0.28 -0.55 8.42 8.03 1ocrJ1 LYS 58 HA 0.09 0.10 0.15 -0.75 4.32 3.91 1ocrJ1 LYS 58 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 1ocrJ1 LYS 58 HB3 0.07 0.16 0.12 -0.04 1.79 2.10 1ocrJ1 LYS 58 HG2 0.03 -0.05 -0.22 -0.04 1.46 1.19 1ocrJ1 LYS 58 HG3 0.02 0.00 -0.06 -0.04 1.46 1.38 1ocrJ1 LYS 58 HD2 0.02 0.00 -0.07 -0.04 1.69 1.60 1ocrJ1 LYS 58 HD3 0.05 0.11 -0.34 -0.04 1.68 1.47 1ocrJ1 LYS 58 HE2 0.01 -0.08 -0.05 -0.04 2.99 2.83 1ocrJ1 LYS 58 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90