============================================================================= 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. PHE 19 1.000 54.359 275.969 207.243 -99.200 -91.000 HIS 20 0.900 53.416 280.327 208.241 -99.200 -91.000 PHE 25 1.000 62.514 283.416 199.466 -99.200 -91.000 PHE 31 1.000 50.906 286.572 193.167 -99.200 -91.000 PHE 34 1.000 49.421 283.982 186.212 -99.200 -91.000 TYR 35 0.840 54.539 289.523 183.550 -99.200 -91.000 PHE 37 1.000 56.384 278.954 182.376 -99.200 -91.000 TYR 47 0.840 55.635 291.115 169.295 -99.200 -91.000 PHE 50 1.000 51.943 290.269 162.501 -99.200 -91.000 TYR 51 0.840 57.088 291.008 162.849 -99.200 -91.000 TYR 54 0.840 54.409 291.434 157.972 -99.200 -91.000 PHE 60 1.000 52.283 299.702 149.898 -99.200 -91.000 PHE 69 1.000 50.320 302.981 153.199 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocrI1 SER 1 HA 0.00 -0.06 0.15 -0.75 4.49 3.83 1ocrI1 SER 1 HB2 0.00 0.01 -0.02 -0.04 3.95 3.90 1ocrI1 SER 1 HB3 0.00 -0.01 0.04 -0.04 3.93 3.91 1ocrI1 THR 2 H 0.00 0.13 0.08 -0.55 8.28 7.94 1ocrI1 THR 2 HA 0.00 0.24 1.15 -0.75 4.39 5.03 1ocrI1 THR 2 HB 0.00 -0.02 0.03 -0.04 4.32 4.30 1ocrI1 THR 2 HG23 0.00 0.04 -0.01 -0.04 1.22 1.21 1ocrI1 ALA 3 H 0.00 0.12 0.10 -0.55 8.40 8.07 1ocrI1 ALA 3 HA 0.00 -0.03 0.34 -0.75 4.34 3.91 1ocrI1 ALA 3 HB3 0.00 0.02 0.08 -0.04 1.41 1.48 1ocrI1 LEU 4 H 0.00 0.05 0.19 -0.55 8.37 8.06 1ocrI1 LEU 4 HA 0.00 0.08 0.65 -0.75 4.35 4.32 1ocrI1 LEU 4 HB2 0.00 -0.05 0.11 -0.04 1.64 1.65 1ocrI1 LEU 4 HB3 0.00 0.11 0.09 -0.04 1.64 1.80 1ocrI1 LEU 4 HG 0.00 -0.01 0.05 -0.04 1.64 1.64 1ocrI1 LEU 4 HD13 0.00 0.02 0.04 -0.04 0.93 0.95 1ocrI1 LEU 4 HD23 0.00 -0.01 0.05 -0.04 0.89 0.89 1ocrI1 ALA 5 H 0.00 0.07 0.13 -0.55 8.40 8.06 1ocrI1 ALA 5 HA 0.00 0.10 0.58 -0.75 4.34 4.27 1ocrI1 ALA 5 HB3 0.00 0.00 0.05 -0.04 1.41 1.42 1ocrI1 LYS 6 H 0.00 0.08 0.11 -0.55 8.42 8.07 1ocrI1 LYS 6 HA 0.00 0.13 0.52 -0.75 4.32 4.22 1ocrI1 LYS 6 HB2 0.00 -0.02 0.11 -0.04 1.87 1.92 1ocrI1 LYS 6 HB3 0.00 -0.06 0.16 -0.04 1.79 1.85 1ocrI1 LYS 6 HG2 0.00 0.27 -0.17 -0.04 1.46 1.52 1ocrI1 LYS 6 HG3 0.00 -0.02 0.03 -0.04 1.46 1.44 1ocrI1 LYS 6 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1ocrI1 LYS 6 HD3 0.00 -0.04 -0.01 -0.04 1.68 1.59 1ocrI1 LYS 6 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1ocrI1 LYS 6 HE3 0.00 0.00 -0.00 -0.04 2.99 2.96 1ocrI1 PRO 7 HA 0.01 0.10 0.58 -0.51 4.44 4.61 1ocrI1 PRO 7 HB2 0.01 0.04 0.10 -0.04 2.28 2.38 1ocrI1 PRO 7 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1ocrI1 PRO 7 HG2 0.01 0.01 -0.16 -0.04 2.03 1.84 1ocrI1 PRO 7 HG3 0.01 0.03 0.02 -0.04 2.03 2.05 1ocrI1 PRO 7 HD2 0.00 0.02 0.19 -0.04 3.68 3.85 1ocrI1 PRO 7 HD3 0.00 0.30 0.22 -0.04 3.65 4.13 1ocrI1 GLN 8 H 0.01 0.12 0.14 -0.55 8.47 8.19 1ocrI1 GLN 8 HA 0.01 0.06 0.61 -0.75 4.36 4.28 1ocrI1 GLN 8 HB2 0.01 0.04 0.11 -0.04 2.15 2.27 1ocrI1 GLN 8 HB3 0.01 -0.00 0.15 -0.04 2.02 2.14 1ocrI1 GLN 8 HG2 0.01 0.01 -0.01 -0.04 2.40 2.38 1ocrI1 GLN 8 HG3 0.01 0.00 -0.20 -0.04 2.39 2.16 1ocrI1 GLN 8 HE21 0.01 -0.00 0.03 -0.04 6.97 6.96 1ocrI1 GLN 8 HE22 0.01 0.01 0.02 -0.04 7.69 7.69 1ocrI1 MET 9 H 0.01 0.08 0.18 -0.55 8.47 8.19 1ocrI1 MET 9 HA 0.01 0.24 0.98 -0.75 4.52 5.00 1ocrI1 MET 9 HB2 0.01 -0.00 0.01 -0.04 2.15 2.12 1ocrI1 MET 9 HB3 0.01 -0.03 0.08 -0.04 2.03 2.05 1ocrI1 MET 9 HG2 0.01 0.01 -0.14 -0.04 2.63 2.46 1ocrI1 MET 9 HG3 0.01 0.10 -0.55 -0.04 2.56 2.08 1ocrI1 MET 9 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 1ocrI1 ARG 10 H 0.01 0.09 0.13 -0.55 8.46 8.14 1ocrI1 ARG 10 HA 0.01 0.22 1.08 -0.75 4.34 4.89 1ocrI1 ARG 10 HB2 0.01 0.03 0.01 -0.04 1.90 1.91 1ocrI1 ARG 10 HB3 0.01 0.01 0.11 -0.04 1.80 1.89 1ocrI1 ARG 10 HG2 0.01 0.09 -0.17 -0.04 1.67 1.56 1ocrI1 ARG 10 HG3 0.01 -0.14 0.01 -0.04 1.67 1.51 1ocrI1 ARG 10 HD2 0.00 0.04 -0.00 -0.04 3.22 3.22 1ocrI1 ARG 10 HD3 0.01 0.01 0.01 -0.04 3.22 3.20 1ocrI1 GLY 11 H 0.01 0.18 0.17 -0.55 8.43 8.24 1ocrI1 GLY 11 HA2 0.01 -0.03 0.36 -0.51 4.01 3.85 1ocrI1 GLY 11 HA3 0.02 0.14 0.37 -0.51 4.01 4.03 1ocrI1 LEU 12 H 0.01 0.16 -0.17 -0.55 8.37 7.83 1ocrI1 LEU 12 HA 0.02 0.18 0.34 -0.75 4.35 4.13 1ocrI1 LEU 12 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 1ocrI1 LEU 12 HB3 0.02 0.06 -0.01 -0.04 1.64 1.66 1ocrI1 LEU 12 HG 0.01 -0.09 -0.46 -0.04 1.64 1.06 1ocrI1 LEU 12 HD13 0.01 0.02 -0.03 -0.04 0.93 0.89 1ocrI1 LEU 12 HD23 0.02 0.08 -0.11 -0.04 0.89 0.84 1ocrI1 LEU 13 H 0.01 0.03 -0.10 -0.55 8.37 7.77 1ocrI1 LEU 13 HA 0.01 0.18 0.49 -0.75 4.35 4.27 1ocrI1 LEU 13 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 1ocrI1 LEU 13 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 1ocrI1 LEU 13 HG -0.00 -0.02 -0.19 -0.04 1.64 1.39 1ocrI1 LEU 13 HD13 -0.02 0.02 0.02 -0.04 0.93 0.91 1ocrI1 LEU 13 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.84 1ocrI1 ALA 14 H 0.02 0.02 -0.16 -0.55 8.40 7.73 1ocrI1 ALA 14 HA 0.03 0.07 0.39 -0.75 4.34 4.08 1ocrI1 ALA 14 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1ocrI1 ARG 15 H 0.04 0.49 -0.24 -0.55 8.46 8.19 1ocrI1 ARG 15 HA 0.06 0.01 0.37 -0.75 4.34 4.03 1ocrI1 ARG 15 HB2 0.04 0.04 0.14 -0.04 1.90 2.08 1ocrI1 ARG 15 HB3 0.05 0.07 0.16 -0.04 1.80 2.03 1ocrI1 ARG 15 HG2 0.08 0.01 -0.18 -0.04 1.67 1.54 1ocrI1 ARG 15 HG3 0.06 -0.04 0.02 -0.04 1.67 1.66 1ocrI1 ARG 15 HD2 0.03 -0.01 -0.00 -0.04 3.22 3.19 1ocrI1 ARG 15 HD3 0.03 0.02 -0.02 -0.04 3.22 3.21 1ocrI1 ARG 16 H 0.05 0.32 -0.37 -0.55 8.46 7.92 1ocrI1 ARG 16 HA 0.17 0.02 0.40 -0.75 4.34 4.18 1ocrI1 ARG 16 HB2 0.03 0.06 0.15 -0.04 1.90 2.10 1ocrI1 ARG 16 HB3 -0.00 0.10 0.18 -0.04 1.80 2.04 1ocrI1 ARG 16 HG2 -0.19 -0.05 -0.16 -0.04 1.67 1.23 1ocrI1 ARG 16 HG3 -0.07 -0.02 0.05 -0.04 1.67 1.60 1ocrI1 ARG 16 HD2 -0.06 0.01 0.01 -0.04 3.22 3.14 1ocrI1 ARG 16 HD3 -0.10 -0.00 -0.03 -0.04 3.22 3.05 1ocrI1 LEU 17 H 0.04 0.55 -0.04 -0.55 8.37 8.38 1ocrI1 LEU 17 HA 0.03 -0.01 0.47 -0.75 4.35 4.09 1ocrI1 LEU 17 HB2 0.02 -0.00 0.12 -0.04 1.64 1.74 1ocrI1 LEU 17 HB3 0.04 0.09 0.22 -0.04 1.64 1.95 1ocrI1 LEU 17 HG 0.06 -0.02 -0.25 -0.04 1.64 1.39 1ocrI1 LEU 17 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1ocrI1 LEU 17 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 1ocrI1 ARG 18 H 0.09 0.70 -0.02 -0.55 8.46 8.67 1ocrI1 ARG 18 HA 0.09 -0.03 0.32 -0.75 4.34 3.97 1ocrI1 ARG 18 HB2 0.07 0.01 0.09 -0.04 1.90 2.02 1ocrI1 ARG 18 HB3 0.10 0.15 0.08 -0.04 1.80 2.09 1ocrI1 ARG 18 HG2 0.07 0.01 -0.11 -0.04 1.67 1.59 1ocrI1 ARG 18 HG3 0.06 -0.04 0.05 -0.04 1.67 1.71 1ocrI1 ARG 18 HD2 0.04 0.00 -0.03 -0.04 3.22 3.20 1ocrI1 ARG 18 HD3 0.03 -0.01 -0.01 -0.04 3.22 3.19 1ocrI1 PHE 19 H 0.28 0.36 -0.40 -0.55 8.34 8.03 1ocrI1 PHE 19 HA 0.03 0.06 0.66 -0.75 4.62 4.61 1ocrI1 PHE 19 HB2 0.04 0.02 0.12 -0.04 3.15 3.29 1ocrI1 PHE 19 HB3 0.17 0.10 0.23 -0.04 3.06 3.52 1ocrI1 PHE 19 HD2 -0.01 -0.02 0.01 -0.04 7.28 7.22 1ocrI1 PHE 19 HE2 -0.08 -0.02 -0.01 -0.04 7.38 7.23 1ocrI1 PHE 19 HZ -0.12 0.01 -0.01 -0.04 7.32 7.16 1ocrI1 HIS 20 H 0.28 0.49 0.16 -0.55 8.41 8.79 1ocrI1 HIS 20 HA -0.35 -0.06 0.41 -0.75 4.63 3.88 1ocrI1 HIS 20 HB2 -0.11 0.12 0.17 -0.04 3.26 3.40 1ocrI1 HIS 20 HB3 -0.15 -0.05 0.07 -0.04 3.20 3.02 1ocrI1 HIS 20 HD2 -0.21 -0.01 0.02 -0.04 6.97 6.72 1ocrI1 HIS 20 HE1 -0.19 -0.00 0.05 -0.04 7.75 7.56 1ocrI1 ILE 21 H 0.13 0.71 -0.24 -0.55 8.25 8.29 1ocrI1 ILE 21 HA 0.11 -0.01 0.33 -0.75 4.18 3.86 1ocrI1 ILE 21 HB 0.11 0.13 0.03 -0.04 1.89 2.11 1ocrI1 ILE 21 HG12 0.15 -0.00 -0.00 -0.04 1.49 1.59 1ocrI1 ILE 21 HG13 0.29 -0.04 0.07 -0.04 1.21 1.49 1ocrI1 ILE 21 HG23 0.13 0.03 -0.15 -0.04 0.93 0.90 1ocrI1 ILE 21 HD13 0.07 -0.01 0.01 -0.04 0.88 0.92 1ocrI1 VAL 22 H 0.15 0.54 -0.35 -0.55 8.24 8.03 1ocrI1 VAL 22 HA 0.17 0.04 0.56 -0.75 4.13 4.15 1ocrI1 VAL 22 HB 0.20 0.28 0.27 -0.04 2.12 2.83 1ocrI1 VAL 22 HG13 0.11 -0.02 -0.10 -0.04 0.97 0.91 1ocrI1 VAL 22 HG23 0.08 0.01 0.09 -0.04 0.95 1.09 1ocrI1 GLY 23 H 0.05 0.30 0.05 -0.55 8.43 8.29 1ocrI1 GLY 23 HA2 0.07 -0.00 0.41 -0.51 4.01 3.98 1ocrI1 GLY 23 HA3 -0.05 0.05 0.35 -0.51 4.01 3.84 1ocrI1 ALA 24 H 0.07 0.57 -0.44 -0.55 8.40 8.06 1ocrI1 ALA 24 HA -0.01 0.01 0.45 -0.75 4.34 4.04 1ocrI1 ALA 24 HB3 -0.03 0.04 0.06 -0.04 1.41 1.44 1ocrI1 PHE 25 H 0.26 0.46 -0.07 -0.55 8.34 8.44 1ocrI1 PHE 25 HA 0.03 0.02 0.58 -0.75 4.62 4.49 1ocrI1 PHE 25 HB2 0.03 0.15 0.29 -0.04 3.15 3.58 1ocrI1 PHE 25 HB3 0.03 -0.04 0.06 -0.04 3.06 3.07 1ocrI1 PHE 25 HD2 0.02 0.15 0.10 -0.04 7.28 7.52 1ocrI1 PHE 25 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1ocrI1 PHE 25 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 1ocrI1 MET 26 H 0.16 0.59 -0.09 -0.55 8.47 8.59 1ocrI1 MET 26 HA 0.12 0.00 0.28 -0.75 4.52 4.18 1ocrI1 MET 26 HB2 0.08 0.11 0.15 -0.04 2.15 2.46 1ocrI1 MET 26 HB3 0.08 -0.03 -0.00 -0.04 2.03 2.03 1ocrI1 MET 26 HG2 0.11 0.24 -0.02 -0.04 2.63 2.92 1ocrI1 MET 26 HG3 0.08 -0.03 -0.03 -0.04 2.56 2.54 1ocrI1 MET 26 HE3 0.11 0.00 -0.04 -0.04 2.10 2.13 1ocrI1 VAL 27 H 0.07 0.52 -0.19 -0.55 8.24 8.10 1ocrI1 VAL 27 HA 0.12 0.01 0.52 -0.75 4.13 4.03 1ocrI1 VAL 27 HB 0.05 0.11 0.19 -0.04 2.12 2.42 1ocrI1 VAL 27 HG13 0.21 -0.02 -0.04 -0.04 0.97 1.07 1ocrI1 VAL 27 HG23 0.06 0.06 0.09 -0.04 0.95 1.12 1ocrI1 SER 28 H 0.02 0.61 -0.08 -0.55 8.46 8.47 1ocrI1 SER 28 HA 0.02 -0.01 0.44 -0.75 4.49 4.19 1ocrI1 SER 28 HB2 -0.10 0.09 0.24 -0.04 3.95 4.14 1ocrI1 SER 28 HB3 -0.08 -0.06 0.05 -0.04 3.93 3.80 1ocrI1 LEU 29 H 0.11 0.69 -0.05 -0.55 8.37 8.58 1ocrI1 LEU 29 HA 0.11 -0.01 0.51 -0.75 4.35 4.21 1ocrI1 LEU 29 HB2 0.13 0.13 0.08 -0.04 1.64 1.93 1ocrI1 LEU 29 HB3 0.11 -0.06 0.08 -0.04 1.64 1.73 1ocrI1 LEU 29 HG 0.18 0.04 0.06 -0.04 1.64 1.88 1ocrI1 LEU 29 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 1ocrI1 LEU 29 HD23 0.11 -0.01 0.02 -0.04 0.89 0.96 1ocrI1 GLY 30 H 0.14 0.36 -0.49 -0.55 8.43 7.90 1ocrI1 GLY 30 HA2 0.11 0.01 0.49 -0.51 4.01 4.10 1ocrI1 GLY 30 HA3 0.07 0.09 0.39 -0.51 4.01 4.06 1ocrI1 PHE 31 H 0.40 0.52 0.07 -0.55 8.34 8.78 1ocrI1 PHE 31 HA 0.10 -0.00 0.33 -0.75 4.62 4.29 1ocrI1 PHE 31 HB2 0.02 0.14 0.18 -0.04 3.15 3.46 1ocrI1 PHE 31 HB3 0.06 -0.03 -0.02 -0.04 3.06 3.02 1ocrI1 PHE 31 HD2 0.01 0.16 0.08 -0.04 7.28 7.48 1ocrI1 PHE 31 HE2 -0.04 -0.01 0.01 -0.04 7.38 7.30 1ocrI1 PHE 31 HZ -0.05 -0.01 0.01 -0.04 7.32 7.23 1ocrI1 ALA 32 H 0.22 0.45 -0.28 -0.55 8.40 8.23 1ocrI1 ALA 32 HA 0.15 0.01 0.47 -0.75 4.34 4.22 1ocrI1 ALA 32 HB3 0.08 0.02 0.12 -0.04 1.41 1.58 1ocrI1 THR 33 H 0.13 0.77 0.02 -0.55 8.28 8.65 1ocrI1 THR 33 HA -0.07 -0.03 0.42 -0.75 4.39 3.95 1ocrI1 THR 33 HB 0.17 -0.09 0.12 -0.04 4.32 4.48 1ocrI1 THR 33 HG23 0.09 0.07 0.13 -0.04 1.22 1.47 1ocrI1 PHE 34 H 0.27 0.70 -0.21 -0.55 8.34 8.55 1ocrI1 PHE 34 HA 0.11 -0.02 0.47 -0.75 4.62 4.43 1ocrI1 PHE 34 HB2 -0.01 -0.01 0.05 -0.04 3.15 3.14 1ocrI1 PHE 34 HB3 0.01 0.13 0.14 -0.04 3.06 3.30 1ocrI1 PHE 34 HD2 0.04 0.04 -0.06 -0.04 7.28 7.26 1ocrI1 PHE 34 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 1ocrI1 PHE 34 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1ocrI1 TYR 35 H 0.34 0.65 -0.04 -0.55 8.29 8.69 1ocrI1 TYR 35 HA -0.14 0.01 0.40 -0.75 4.56 4.08 1ocrI1 TYR 35 HB2 0.15 0.05 0.16 -0.04 3.06 3.37 1ocrI1 TYR 35 HB3 0.03 0.14 0.19 -0.04 2.98 3.30 1ocrI1 TYR 35 HD2 0.02 0.02 -0.09 -0.04 7.15 7.06 1ocrI1 TYR 35 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 1ocrI1 LYS 36 H -0.01 0.50 -0.27 -0.55 8.42 8.08 1ocrI1 LYS 36 HA -0.13 -0.05 0.44 -0.75 4.32 3.82 1ocrI1 LYS 36 HB2 -0.19 0.04 0.15 -0.04 1.87 1.83 1ocrI1 LYS 36 HB3 -0.58 0.20 0.30 -0.04 1.79 1.67 1ocrI1 LYS 36 HG2 -0.94 0.00 -0.14 -0.04 1.46 0.34 1ocrI1 LYS 36 HG3 -0.28 -0.11 0.04 -0.04 1.46 1.07 1ocrI1 LYS 36 HD2 -0.21 0.01 0.03 -0.04 1.69 1.48 1ocrI1 LYS 36 HD3 -0.53 0.02 0.04 -0.04 1.68 1.17 1ocrI1 LYS 36 HE2 -0.09 0.01 0.00 -0.04 2.99 2.87 1ocrI1 LYS 36 HE3 -0.16 -0.01 -0.01 -0.04 2.99 2.77 1ocrI1 PHE 37 H -0.41 0.63 0.10 -0.55 8.34 8.12 1ocrI1 PHE 37 HA -0.09 -0.05 0.46 -0.75 4.62 4.18 1ocrI1 PHE 37 HB2 -0.10 0.07 0.17 -0.04 3.15 3.25 1ocrI1 PHE 37 HB3 -0.07 -0.01 0.04 -0.04 3.06 2.97 1ocrI1 PHE 37 HD2 -0.01 0.01 0.03 -0.04 7.28 7.26 1ocrI1 PHE 37 HE2 0.01 -0.01 0.02 -0.04 7.38 7.36 1ocrI1 PHE 37 HZ 0.01 -0.00 0.02 -0.04 7.32 7.31 1ocrI1 ALA 38 H -0.35 0.67 0.03 -0.55 8.40 8.20 1ocrI1 ALA 38 HA -0.17 0.05 0.48 -0.75 4.34 3.95 1ocrI1 ALA 38 HB3 -0.71 0.00 0.09 -0.04 1.41 0.76 1ocrI1 VAL 39 H -0.37 0.31 -0.50 -0.55 8.24 7.12 1ocrI1 VAL 39 HA -0.24 0.20 1.15 -0.75 4.13 4.50 1ocrI1 VAL 39 HB -1.22 0.26 0.22 -0.04 2.12 1.33 1ocrI1 VAL 39 HG13 -0.38 -0.03 -0.13 -0.04 0.97 0.39 1ocrI1 VAL 39 HG23 -0.38 -0.03 -0.14 -0.04 0.95 0.36 1ocrI1 ALA 40 H -0.38 0.48 0.34 -0.55 8.40 8.30 1ocrI1 ALA 40 HA -0.10 0.01 0.46 -0.75 4.34 3.96 1ocrI1 ALA 40 HB3 -0.07 -0.00 0.20 -0.04 1.41 1.50 1ocrI1 GLU 41 H -0.09 0.60 0.12 -0.55 8.60 8.68 1ocrI1 GLU 41 HA 0.01 -0.03 0.34 -0.75 4.29 3.87 1ocrI1 GLU 41 HB2 0.11 0.17 0.18 -0.04 2.09 2.51 1ocrI1 GLU 41 HB3 0.10 -0.01 0.02 -0.04 1.99 2.06 1ocrI1 GLU 41 HG2 -0.05 0.00 -0.07 -0.04 2.34 2.18 1ocrI1 GLU 41 HG3 0.36 -0.00 -0.01 -0.04 2.34 2.65 1ocrI1 LYS 42 H -0.04 0.27 -0.41 -0.55 8.42 7.68 1ocrI1 LYS 42 HA 0.00 -0.01 0.38 -0.75 4.32 3.94 1ocrI1 LYS 42 HB2 -0.04 0.05 0.05 -0.04 1.87 1.89 1ocrI1 LYS 42 HB3 -0.07 0.14 -0.03 -0.04 1.79 1.79 1ocrI1 LYS 42 HG2 -0.01 -0.10 -0.07 -0.04 1.46 1.24 1ocrI1 LYS 42 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.41 1ocrI1 LYS 42 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.55 1ocrI1 LYS 42 HD3 -0.06 0.16 0.10 -0.04 1.68 1.84 1ocrI1 LYS 42 HE2 -0.07 0.24 0.13 -0.04 2.99 3.24 1ocrI1 LYS 42 HE3 -0.01 -0.10 -0.13 -0.04 2.99 2.71 1ocrI1 ARG 43 H -0.02 0.63 -0.18 -0.55 8.46 8.33 1ocrI1 ARG 43 HA 0.09 -0.03 0.44 -0.75 4.34 4.10 1ocrI1 ARG 43 HB2 0.04 -0.04 0.10 -0.04 1.90 1.97 1ocrI1 ARG 43 HB3 -0.01 0.25 0.22 -0.04 1.80 2.23 1ocrI1 ARG 43 HG2 -0.01 0.01 -0.35 -0.04 1.67 1.28 1ocrI1 ARG 43 HG3 0.16 -0.08 -0.00 -0.04 1.67 1.71 1ocrI1 ARG 43 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.18 1ocrI1 ARG 43 HD3 -0.08 -0.04 -0.03 -0.04 3.22 3.03 1ocrI1 LYS 44 H 0.03 0.52 -0.01 -0.55 8.42 8.41 1ocrI1 LYS 44 HA 0.05 0.02 0.50 -0.75 4.32 4.13 1ocrI1 LYS 44 HB2 0.03 0.08 0.14 -0.04 1.87 2.07 1ocrI1 LYS 44 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 1ocrI1 LYS 44 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 1ocrI1 LYS 44 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 1ocrI1 LYS 44 HD2 -0.01 0.06 -0.23 -0.04 1.69 1.47 1ocrI1 LYS 44 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1ocrI1 LYS 44 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.85 1ocrI1 LYS 44 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1ocrI1 LYS 45 H 0.06 0.50 -0.26 -0.55 8.42 8.16 1ocrI1 LYS 45 HA 0.07 0.01 0.46 -0.75 4.32 4.11 1ocrI1 LYS 45 HB2 0.04 0.08 0.12 -0.04 1.87 2.07 1ocrI1 LYS 45 HB3 0.04 0.18 0.19 -0.04 1.79 2.16 1ocrI1 LYS 45 HG2 0.04 -0.06 -0.05 -0.04 1.46 1.35 1ocrI1 LYS 45 HG3 0.04 -0.03 0.03 -0.04 1.46 1.45 1ocrI1 LYS 45 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1ocrI1 LYS 45 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 1ocrI1 LYS 45 HE2 0.02 0.10 0.04 -0.04 2.99 3.11 1ocrI1 LYS 45 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.91 1ocrI1 ALA 46 H 0.08 0.59 0.12 -0.55 8.40 8.63 1ocrI1 ALA 46 HA 0.02 -0.01 0.36 -0.75 4.34 3.95 1ocrI1 ALA 46 HB3 0.01 0.03 0.11 -0.04 1.41 1.52 1ocrI1 TYR 47 H 0.32 0.47 -0.31 -0.55 8.29 8.22 1ocrI1 TYR 47 HA 0.08 0.04 0.61 -0.75 4.56 4.53 1ocrI1 TYR 47 HB2 0.06 0.14 0.13 -0.04 3.06 3.35 1ocrI1 TYR 47 HB3 0.14 -0.04 0.01 -0.04 2.98 3.06 1ocrI1 TYR 47 HD2 0.10 0.18 0.07 -0.04 7.15 7.46 1ocrI1 TYR 47 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 1ocrI1 ALA 48 H 0.17 0.37 -0.16 -0.55 8.40 8.24 1ocrI1 ALA 48 HA 0.17 0.02 0.38 -0.75 4.34 4.17 1ocrI1 ALA 48 HB3 0.09 0.01 0.12 -0.04 1.41 1.59 1ocrI1 ASP 49 H 0.09 0.68 -0.05 -0.55 8.40 8.56 1ocrI1 ASP 49 HA 0.05 0.02 0.48 -0.75 4.63 4.43 1ocrI1 ASP 49 HB2 0.05 0.09 0.08 -0.04 2.71 2.89 1ocrI1 ASP 49 HB3 0.03 -0.04 -0.03 -0.04 2.70 2.62 1ocrI1 PHE 50 H 0.12 0.44 -0.22 -0.55 8.34 8.13 1ocrI1 PHE 50 HA -0.11 0.02 0.40 -0.75 4.62 4.18 1ocrI1 PHE 50 HB2 -0.27 0.09 0.17 -0.04 3.15 3.10 1ocrI1 PHE 50 HB3 -0.41 0.04 0.18 -0.04 3.06 2.83 1ocrI1 PHE 50 HD2 -0.86 0.02 -0.15 -0.04 7.28 6.25 1ocrI1 PHE 50 HE2 -0.70 -0.03 -0.05 -0.04 7.38 6.56 1ocrI1 PHE 50 HZ -0.17 -0.03 -0.03 -0.04 7.32 7.05 1ocrI1 TYR 51 H 0.26 0.53 -0.07 -0.55 8.29 8.45 1ocrI1 TYR 51 HA 0.11 0.02 0.47 -0.75 4.56 4.40 1ocrI1 TYR 51 HB2 0.12 0.14 0.09 -0.04 3.06 3.37 1ocrI1 TYR 51 HB3 0.11 -0.04 0.15 -0.04 2.98 3.16 1ocrI1 TYR 51 HD2 0.07 0.09 0.05 -0.04 7.15 7.32 1ocrI1 TYR 51 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 1ocrI1 ARG 52 H 0.09 0.27 -0.81 -0.55 8.46 7.45 1ocrI1 ARG 52 HA 0.10 0.04 0.55 -0.75 4.34 4.28 1ocrI1 ARG 52 HB2 0.07 0.14 0.14 -0.04 1.90 2.20 1ocrI1 ARG 52 HB3 0.04 0.15 0.18 -0.04 1.80 2.12 1ocrI1 ARG 52 HG2 0.02 -0.04 -0.06 -0.04 1.67 1.55 1ocrI1 ARG 52 HG3 0.03 -0.03 -0.25 -0.04 1.67 1.38 1ocrI1 ARG 52 HD2 0.03 -0.06 -0.01 -0.04 3.22 3.14 1ocrI1 ARG 52 HD3 0.04 -0.00 0.02 -0.04 3.22 3.24 1ocrI1 ASN 53 H -0.00 0.31 -0.06 -0.55 8.53 8.23 1ocrI1 ASN 53 HA 0.01 0.17 0.81 -0.75 4.76 4.99 1ocrI1 ASN 53 HB2 -0.04 0.04 0.18 -0.04 2.88 3.02 1ocrI1 ASN 53 HB3 -0.03 -0.05 0.17 -0.04 2.79 2.84 1ocrI1 ASN 53 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1ocrI1 ASN 53 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1ocrI1 TYR 54 H 0.11 0.34 -0.37 -0.55 8.29 7.81 1ocrI1 TYR 54 HA -0.17 0.13 0.91 -0.75 4.56 4.68 1ocrI1 TYR 54 HB2 -0.30 0.35 -0.01 -0.04 3.06 3.06 1ocrI1 TYR 54 HB3 0.07 0.05 0.02 -0.04 2.98 3.07 1ocrI1 TYR 54 HD2 -0.13 0.06 -0.08 -0.04 7.15 6.96 1ocrI1 TYR 54 HE2 0.14 -0.01 -0.06 -0.04 6.85 6.88 1ocrI1 ASP 55 H -0.61 0.25 0.09 -0.55 8.40 7.59 1ocrI1 ASP 55 HA -0.21 0.20 0.87 -0.75 4.63 4.74 1ocrI1 ASP 55 HB2 -0.14 0.17 -0.04 -0.04 2.71 2.65 1ocrI1 ASP 55 HB3 -0.20 -0.06 0.23 -0.04 2.70 2.63 1ocrI1 SER 56 H -0.20 0.30 0.10 -0.55 8.46 8.11 1ocrI1 SER 56 HA -0.20 0.11 0.38 -0.75 4.49 4.03 1ocrI1 SER 56 HB2 0.12 0.04 0.04 -0.04 3.95 4.11 1ocrI1 SER 56 HB3 0.26 0.09 0.09 -0.04 3.93 4.32 1ocrI1 MET 57 H -0.06 0.07 -0.22 -0.55 8.47 7.72 1ocrI1 MET 57 HA 0.12 0.14 0.49 -0.75 4.52 4.52 1ocrI1 MET 57 HB2 -0.00 0.02 0.09 -0.04 2.15 2.21 1ocrI1 MET 57 HB3 0.00 0.01 0.03 -0.04 2.03 2.03 1ocrI1 MET 57 HG2 0.03 0.05 -0.01 -0.04 2.63 2.66 1ocrI1 MET 57 HG3 0.09 0.00 -0.05 -0.04 2.56 2.56 1ocrI1 MET 57 HE3 -0.04 0.01 -0.01 -0.04 2.10 2.02 1ocrI1 LYS 58 H -0.07 0.08 -0.15 -0.55 8.42 7.73 1ocrI1 LYS 58 HA -0.01 0.07 0.40 -0.75 4.32 4.03 1ocrI1 LYS 58 HB2 -0.06 0.00 0.12 -0.04 1.87 1.89 1ocrI1 LYS 58 HB3 -0.12 0.06 0.19 -0.04 1.79 1.88 1ocrI1 LYS 58 HG2 -0.04 0.01 -0.26 -0.04 1.46 1.13 1ocrI1 LYS 58 HG3 -0.04 0.01 0.02 -0.04 1.46 1.41 1ocrI1 LYS 58 HD2 -0.05 0.02 -0.00 -0.04 1.69 1.62 1ocrI1 LYS 58 HD3 -0.08 -0.01 0.03 -0.04 1.68 1.57 1ocrI1 LYS 58 HE2 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1ocrI1 LYS 58 HE3 -0.07 0.05 0.01 -0.04 2.99 2.95 1ocrI1 ASP 59 H -0.10 0.51 -0.12 -0.55 8.40 8.15 1ocrI1 ASP 59 HA 0.04 0.04 0.35 -0.75 4.63 4.30 1ocrI1 ASP 59 HB2 -0.07 0.05 0.12 -0.04 2.71 2.76 1ocrI1 ASP 59 HB3 0.13 0.09 0.11 -0.04 2.70 3.00 1ocrI1 PHE 60 H 0.20 0.46 -0.25 -0.55 8.34 8.20 1ocrI1 PHE 60 HA 0.21 -0.01 0.32 -0.75 4.62 4.39 1ocrI1 PHE 60 HB2 0.05 0.02 0.15 -0.04 3.15 3.33 1ocrI1 PHE 60 HB3 0.02 0.08 0.27 -0.04 3.06 3.39 1ocrI1 PHE 60 HD2 -0.02 0.00 -0.00 -0.04 7.28 7.22 1ocrI1 PHE 60 HE2 -0.57 -0.01 -0.04 -0.04 7.38 6.72 1ocrI1 PHE 60 HZ -0.11 0.02 -0.03 -0.04 7.32 7.16 1ocrI1 GLU 61 H 0.08 0.70 -0.04 -0.55 8.60 8.81 1ocrI1 GLU 61 HA -0.33 -0.02 0.42 -0.75 4.29 3.61 1ocrI1 GLU 61 HB2 -0.00 0.11 0.22 -0.04 2.09 2.38 1ocrI1 GLU 61 HB3 -0.03 -0.03 0.03 -0.04 1.99 1.91 1ocrI1 GLU 61 HG2 0.17 0.08 0.08 -0.04 2.34 2.62 1ocrI1 GLU 61 HG3 0.05 -0.04 0.01 -0.04 2.34 2.32 1ocrI1 GLU 62 H -0.04 0.67 -0.07 -0.55 8.60 8.62 1ocrI1 GLU 62 HA -0.05 -0.01 0.35 -0.75 4.29 3.82 1ocrI1 GLU 62 HB2 -0.01 0.12 0.15 -0.04 2.09 2.30 1ocrI1 GLU 62 HB3 -0.03 -0.04 0.05 -0.04 1.99 1.93 1ocrI1 GLU 62 HG2 -0.03 -0.06 0.04 -0.04 2.34 2.26 1ocrI1 GLU 62 HG3 -0.02 0.29 0.02 -0.04 2.34 2.59 1ocrI1 MET 63 H -0.07 0.52 -0.24 -0.55 8.47 8.13 1ocrI1 MET 63 HA -0.15 0.01 0.44 -0.75 4.52 4.06 1ocrI1 MET 63 HB2 0.09 0.19 0.22 -0.04 2.15 2.62 1ocrI1 MET 63 HB3 -0.49 -0.12 0.01 -0.04 2.03 1.39 1ocrI1 MET 63 HG2 -0.08 -0.04 0.02 -0.04 2.63 2.48 1ocrI1 MET 63 HG3 0.03 0.11 0.04 -0.04 2.56 2.70 1ocrI1 MET 63 HE3 0.18 -0.02 -0.08 -0.04 2.10 2.14 1ocrI1 ARG 64 H -0.31 0.65 0.07 -0.55 8.46 8.32 1ocrI1 ARG 64 HA 0.12 -0.03 0.54 -0.75 4.34 4.22 1ocrI1 ARG 64 HB2 -0.86 -0.04 0.10 -0.04 1.90 1.06 1ocrI1 ARG 64 HB3 -0.27 0.06 0.21 -0.04 1.80 1.76 1ocrI1 ARG 64 HG2 0.00 -0.05 -0.18 -0.04 1.67 1.39 1ocrI1 ARG 64 HG3 0.11 0.22 -0.00 -0.04 1.67 1.95 1ocrI1 ARG 64 HD2 0.10 0.11 -0.16 -0.04 3.22 3.23 1ocrI1 ARG 64 HD3 0.18 -0.08 -0.05 -0.04 3.22 3.22 1ocrI1 LYS 65 H -0.11 0.69 -0.00 -0.55 8.42 8.44 1ocrI1 LYS 65 HA -0.04 0.00 0.35 -0.75 4.32 3.88 1ocrI1 LYS 65 HB2 -0.05 0.10 0.08 -0.04 1.87 1.96 1ocrI1 LYS 65 HB3 -0.04 -0.05 0.07 -0.04 1.79 1.73 1ocrI1 LYS 65 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 1ocrI1 LYS 65 HG3 -0.06 0.10 -0.00 -0.04 1.46 1.46 1ocrI1 LYS 65 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.57 1ocrI1 LYS 65 HD3 -0.03 -0.01 -0.00 -0.04 1.68 1.60 1ocrI1 LYS 65 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1ocrI1 LYS 65 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1ocrI1 ALA 66 H -0.10 0.31 -0.39 -0.55 8.40 7.67 1ocrI1 ALA 66 HA -0.05 0.05 0.57 -0.75 4.34 4.16 1ocrI1 ALA 66 HB3 -0.09 0.00 0.13 -0.04 1.41 1.41 1ocrI1 GLY 67 H -0.07 0.45 -0.33 -0.55 8.43 7.93 1ocrI1 GLY 67 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1ocrI1 GLY 67 HA3 -0.03 0.04 0.40 -0.51 4.01 3.90 1ocrI1 ILE 68 H -0.23 0.27 0.02 -0.55 8.25 7.77 1ocrI1 ILE 68 HA -0.12 0.15 0.50 -0.75 4.18 3.96 1ocrI1 ILE 68 HB -0.24 -0.05 0.03 -0.04 1.89 1.59 1ocrI1 ILE 68 HG12 -0.63 0.29 0.11 -0.04 1.49 1.21 1ocrI1 ILE 68 HG13 -1.26 -0.05 -0.07 -0.04 1.21 -0.20 1ocrI1 ILE 68 HG23 -0.17 0.01 -0.05 -0.04 0.93 0.67 1ocrI1 ILE 68 HD13 -0.49 -0.03 -0.03 -0.04 0.88 0.30 1ocrI1 PHE 69 H -0.27 0.11 0.01 -0.55 8.34 7.64 1ocrI1 PHE 69 HA 0.04 0.07 0.37 -0.75 4.62 4.36 1ocrI1 PHE 69 HB2 0.06 0.26 0.07 -0.04 3.15 3.51 1ocrI1 PHE 69 HB3 0.09 -0.27 0.11 -0.04 3.06 2.95 1ocrI1 PHE 69 HD2 0.02 0.06 0.01 -0.04 7.28 7.34 1ocrI1 PHE 69 HE2 -0.13 0.06 -0.03 -0.04 7.38 7.24 1ocrI1 PHE 69 HZ 0.22 -0.00 -0.01 -0.04 7.32 7.48 1ocrI1 GLN 70 H 0.22 0.08 0.18 -0.55 8.47 8.40 1ocrI1 GLN 70 HA 0.09 0.31 0.88 -0.75 4.36 4.88 1ocrI1 GLN 70 HB2 0.06 0.01 0.14 -0.04 2.15 2.32 1ocrI1 GLN 70 HB3 0.07 0.09 0.02 -0.04 2.02 2.16 1ocrI1 GLN 70 HG2 0.09 -0.04 0.05 -0.04 2.40 2.46 1ocrI1 GLN 70 HG3 0.06 -0.00 -0.11 -0.04 2.39 2.30 1ocrI1 GLN 70 HE21 0.03 -0.01 0.00 -0.04 6.97 6.95 1ocrI1 GLN 70 HE22 0.04 0.05 0.01 -0.04 7.69 7.75 1ocrI1 SER 71 H 0.15 -0.02 0.02 -0.55 8.46 8.07 1ocrI1 SER 71 HA 0.05 0.26 0.83 -0.75 4.49 4.88 1ocrI1 SER 71 HB2 0.01 0.04 0.11 -0.04 3.95 4.07 1ocrI1 SER 71 HB3 0.03 -0.01 -0.02 -0.04 3.93 3.89 1ocrI1 ALA 72 H 0.17 0.06 -0.39 -0.55 8.40 7.69 1ocrI1 ALA 72 HA 0.09 0.15 0.62 -0.75 4.34 4.44 1ocrI1 ALA 72 HB3 0.19 0.01 -0.02 -0.04 1.41 1.55 1ocrI1 LYS 73 H 0.08 0.11 -0.13 -0.55 8.42 7.92 1ocrI1 LYS 73 HA 0.08 0.27 0.44 -0.75 4.32 4.35 1ocrI1 LYS 73 HB2 0.04 -0.02 0.02 -0.04 1.87 1.87 1ocrI1 LYS 73 HB3 0.04 0.06 0.02 -0.04 1.79 1.87 1ocrI1 LYS 73 HG2 0.06 -0.08 -0.20 -0.04 1.46 1.20 1ocrI1 LYS 73 HG3 0.04 0.01 -0.06 -0.04 1.46 1.41 1ocrI1 LYS 73 HD2 0.08 0.07 -0.27 -0.04 1.69 1.53 1ocrI1 LYS 73 HD3 0.06 0.01 -0.11 -0.04 1.68 1.60 1ocrI1 LYS 73 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 1ocrI1 LYS 73 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94