============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 2 0.900 138.820 300.453 226.724 -99.200 -91.000 TYR 3 0.840 136.981 304.002 221.546 -99.200 -91.000 PHE 13 1.000 147.861 310.570 211.294 -99.200 -91.000 TRP 19 1.040 163.262 311.709 211.723 -99.200 -91.000 TRP6 19 1.020 163.403 313.330 210.013 -99.200 -91.000 PHE 28 1.000 146.571 309.470 203.256 -99.200 -91.000 PHE 29 1.000 148.923 313.966 202.364 -99.200 -91.000 PHE 33 1.000 151.238 314.788 192.028 -99.200 -91.000 PHE 37 1.000 151.195 312.392 187.061 -99.200 -91.000 PHE 38 1.000 152.951 304.489 188.123 -99.200 -91.000 HIS 42 0.900 145.622 299.534 182.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ocrY1 SER 1 HA -0.14 -0.02 0.14 -0.75 4.49 3.72 1ocrY1 SER 1 HB2 -1.10 -0.03 -0.03 -0.04 3.95 2.75 1ocrY1 SER 1 HB3 -0.62 -0.07 0.09 -0.04 3.93 3.29 1ocrY1 HIS 2 H -0.81 0.08 0.01 -0.55 8.41 7.15 1ocrY1 HIS 2 HA -0.09 0.25 0.77 -0.75 4.63 4.80 1ocrY1 HIS 2 HB2 -0.08 0.01 0.16 -0.04 3.26 3.31 1ocrY1 HIS 2 HB3 -0.09 -0.00 0.04 -0.04 3.20 3.10 1ocrY1 HIS 2 HD2 -0.11 0.00 0.02 -0.04 6.97 6.84 1ocrY1 HIS 2 HE1 -0.09 -0.01 -0.01 -0.04 7.75 7.60 1ocrY1 TYR 3 H -0.18 0.25 -0.43 -0.55 8.29 7.39 1ocrY1 TYR 3 HA -0.02 0.03 0.56 -0.75 4.56 4.36 1ocrY1 TYR 3 HB2 -0.04 0.04 -0.02 -0.04 3.06 3.01 1ocrY1 TYR 3 HB3 -0.04 0.05 0.06 -0.04 2.98 3.01 1ocrY1 TYR 3 HD2 -0.06 0.06 -0.03 -0.04 7.15 7.07 1ocrY1 TYR 3 HE2 -0.08 0.02 -0.03 -0.04 6.85 6.73 1ocrY1 GLU 4 H 0.12 0.07 0.15 -0.55 8.60 8.39 1ocrY1 GLU 4 HA 0.05 0.09 0.55 -0.75 4.29 4.22 1ocrY1 GLU 4 HB2 0.03 0.02 0.11 -0.04 2.09 2.22 1ocrY1 GLU 4 HB3 0.02 0.03 0.02 -0.04 1.99 2.01 1ocrY1 GLU 4 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 1ocrY1 GLU 4 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 1ocrY1 GLU 5 H 0.02 0.17 0.17 -0.55 8.60 8.42 1ocrY1 GLU 5 HA 0.00 0.19 0.86 -0.75 4.29 4.60 1ocrY1 GLU 5 HB2 0.01 -0.01 0.02 -0.04 2.09 2.07 1ocrY1 GLU 5 HB3 0.00 -0.06 0.00 -0.04 1.99 1.89 1ocrY1 GLU 5 HG2 0.01 -0.03 -0.06 -0.04 2.34 2.22 1ocrY1 GLU 5 HG3 0.04 0.13 -0.58 -0.04 2.34 1.89 1ocrY1 GLY 6 H -0.01 0.10 0.08 -0.55 8.43 8.05 1ocrY1 GLY 6 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 1ocrY1 GLY 6 HA3 -0.01 0.26 0.84 -0.51 4.01 4.59 1ocrY1 PRO 7 HA -0.04 -0.03 0.45 -0.51 4.44 4.31 1ocrY1 PRO 7 HB2 -0.02 0.05 0.10 -0.04 2.28 2.37 1ocrY1 PRO 7 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1ocrY1 PRO 7 HG2 -0.01 0.07 0.09 -0.04 2.03 2.14 1ocrY1 PRO 7 HG3 -0.02 0.04 0.10 -0.04 2.03 2.11 1ocrY1 PRO 7 HD2 -0.02 0.16 0.20 -0.04 3.68 3.98 1ocrY1 PRO 7 HD3 -0.01 0.10 0.21 -0.04 3.65 3.90 1ocrY1 GLY 8 H -0.07 0.11 0.18 -0.55 8.43 8.11 1ocrY1 GLY 8 HA2 -0.12 0.00 0.32 -0.51 4.01 3.70 1ocrY1 GLY 8 HA3 -0.07 0.11 0.45 -0.51 4.01 4.00 1ocrY1 LYS 9 H -0.07 0.35 -0.24 -0.55 8.42 7.91 1ocrY1 LYS 9 HA -0.08 0.21 0.91 -0.75 4.32 4.61 1ocrY1 LYS 9 HB2 -0.03 0.14 -0.46 -0.04 1.87 1.48 1ocrY1 LYS 9 HB3 -0.02 0.01 -0.40 -0.04 1.79 1.33 1ocrY1 LYS 9 HG2 -0.01 -0.05 -0.14 -0.04 1.46 1.21 1ocrY1 LYS 9 HG3 -0.03 0.00 -0.08 -0.04 1.46 1.31 1ocrY1 LYS 9 HD2 -0.03 -0.00 -0.35 -0.04 1.69 1.27 1ocrY1 LYS 9 HD3 -0.02 0.07 -0.26 -0.04 1.68 1.43 1ocrY1 LYS 9 HE2 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1ocrY1 LYS 9 HE3 -0.01 -0.00 -0.06 -0.04 2.99 2.88 1ocrY1 ASN 10 H -0.09 -0.01 0.00 -0.55 8.53 7.89 1ocrY1 ASN 10 HA -0.07 0.27 0.76 -0.75 4.76 4.96 1ocrY1 ASN 10 HB2 -0.06 0.03 0.19 -0.04 2.88 3.00 1ocrY1 ASN 10 HB3 -0.05 -0.01 0.07 -0.04 2.79 2.76 1ocrY1 ASN 10 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.92 1ocrY1 ASN 10 HD22 -0.04 0.04 0.03 -0.04 7.74 7.73 1ocrY1 ILE 11 H -0.18 0.26 -0.58 -0.55 8.25 7.20 1ocrY1 ILE 11 HA -0.18 0.25 0.86 -0.75 4.18 4.35 1ocrY1 ILE 11 HB -0.98 -0.05 0.03 -0.04 1.89 0.85 1ocrY1 ILE 11 HG12 -0.31 -0.23 -0.31 -0.04 1.49 0.60 1ocrY1 ILE 11 HG13 -0.55 0.24 -0.07 -0.04 1.21 0.79 1ocrY1 ILE 11 HG23 -0.22 -0.02 -0.16 -0.04 0.93 0.50 1ocrY1 ILE 11 HD13 -0.74 -0.02 -0.05 -0.04 0.88 0.02 1ocrY1 PRO 12 HA -0.06 0.14 0.49 -0.51 4.44 4.51 1ocrY1 PRO 12 HB2 0.03 0.01 0.09 -0.04 2.28 2.38 1ocrY1 PRO 12 HB3 -0.01 0.04 0.08 -0.04 2.02 2.08 1ocrY1 PRO 12 HG2 0.23 0.01 -0.05 -0.04 2.03 2.18 1ocrY1 PRO 12 HG3 0.05 0.04 0.03 -0.04 2.03 2.12 1ocrY1 PRO 12 HD2 -0.07 0.07 0.19 -0.04 3.68 3.83 1ocrY1 PRO 12 HD3 -0.05 0.17 0.12 -0.04 3.65 3.85 1ocrY1 PHE 13 H -0.56 0.14 -0.48 -0.55 8.34 6.88 1ocrY1 PHE 13 HA -0.04 0.17 0.84 -0.75 4.62 4.83 1ocrY1 PHE 13 HB2 -0.07 0.02 0.01 -0.04 3.15 3.07 1ocrY1 PHE 13 HB3 -0.11 0.05 -0.11 -0.04 3.06 2.85 1ocrY1 PHE 13 HD2 -0.10 0.05 -0.25 -0.04 7.28 6.94 1ocrY1 PHE 13 HE2 -0.08 0.01 -0.07 -0.04 7.38 7.19 1ocrY1 PHE 13 HZ -0.05 0.01 -0.05 -0.04 7.32 7.18 1ocrY1 SER 14 H 0.09 0.13 0.11 -0.55 8.46 8.26 1ocrY1 SER 14 HA -0.05 0.20 0.65 -0.75 4.49 4.53 1ocrY1 SER 14 HB2 0.01 0.11 0.09 -0.04 3.95 4.12 1ocrY1 SER 14 HB3 0.05 -0.00 0.12 -0.04 3.93 4.05 1ocrY1 VAL 15 H -0.04 0.28 0.21 -0.55 8.24 8.14 1ocrY1 VAL 15 HA 0.07 0.15 0.70 -0.75 4.13 4.29 1ocrY1 VAL 15 HB -0.07 0.10 -0.04 -0.04 2.12 2.07 1ocrY1 VAL 15 HG13 -0.04 0.01 0.01 -0.04 0.97 0.91 1ocrY1 VAL 15 HG23 0.09 -0.00 -0.00 -0.04 0.95 0.99 1ocrY1 GLU 16 H 0.01 0.07 -0.11 -0.55 8.60 8.02 1ocrY1 GLU 16 HA -0.01 0.18 0.42 -0.75 4.29 4.12 1ocrY1 GLU 16 HB2 0.00 -0.04 0.11 -0.04 2.09 2.13 1ocrY1 GLU 16 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 1ocrY1 GLU 16 HG2 -0.00 0.03 0.03 -0.04 2.34 2.36 1ocrY1 GLU 16 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 1ocrY1 ASN 17 H 0.02 0.13 -0.23 -0.55 8.53 7.90 1ocrY1 ASN 17 HA 0.00 0.28 1.04 -0.75 4.76 5.33 1ocrY1 ASN 17 HB2 0.05 0.13 -0.07 -0.04 2.88 2.95 1ocrY1 ASN 17 HB3 0.05 -0.05 0.14 -0.04 2.79 2.89 1ocrY1 ASN 17 HD21 0.17 0.04 0.02 -0.04 7.03 7.22 1ocrY1 ASN 17 HD22 0.09 0.10 0.01 -0.04 7.74 7.89 1ocrY1 LYS 18 H -0.14 0.29 0.10 -0.55 8.42 8.11 1ocrY1 LYS 18 HA -0.19 0.11 0.24 -0.75 4.32 3.72 1ocrY1 LYS 18 HB2 -0.50 0.05 0.10 -0.04 1.87 1.47 1ocrY1 LYS 18 HB3 -0.29 0.09 0.11 -0.04 1.79 1.66 1ocrY1 LYS 18 HG2 -0.56 -0.04 0.08 -0.04 1.46 0.90 1ocrY1 LYS 18 HG3 -1.98 0.01 -0.23 -0.04 1.46 -0.78 1ocrY1 LYS 18 HD2 -0.51 0.02 -0.01 -0.04 1.69 1.15 1ocrY1 LYS 18 HD3 -0.71 0.02 -0.02 -0.04 1.68 0.93 1ocrY1 LYS 18 HE2 -0.22 0.01 0.03 -0.04 2.99 2.78 1ocrY1 LYS 18 HE3 -0.13 0.00 0.04 -0.04 2.99 2.86 1ocrY1 TRP 19 H -0.05 0.07 -0.29 -0.55 7.97 7.15 1ocrY1 TRP 19 HA 0.01 0.19 0.71 -0.75 4.62 4.77 1ocrY1 TRP 19 HB2 0.01 -0.00 0.06 -0.04 3.23 3.26 1ocrY1 TRP 19 HB3 0.01 0.07 0.05 -0.04 3.23 3.31 1ocrY1 TRP 19 HD1 0.01 0.01 0.02 -0.04 7.22 7.21 1ocrY1 TRP 19 HE1 0.01 0.04 -0.01 -0.04 10.20 10.20 1ocrY1 TRP 19 HE3 0.01 -0.02 0.04 -0.04 7.59 7.58 1ocrY1 TRP 19 HZ2 0.00 0.02 -0.01 -0.04 7.44 7.41 1ocrY1 TRP 19 HZ3 0.00 0.02 -0.00 -0.04 7.13 7.11 1ocrY1 TRP 19 HH2 0.00 0.03 -0.01 -0.04 7.19 7.17 1ocrY1 ARG 20 H 0.12 0.13 -0.09 -0.55 8.46 8.06 1ocrY1 ARG 20 HA 0.11 0.11 0.46 -0.75 4.34 4.27 1ocrY1 ARG 20 HB2 0.09 -0.05 0.12 -0.04 1.90 2.02 1ocrY1 ARG 20 HB3 0.06 0.07 0.04 -0.04 1.80 1.93 1ocrY1 ARG 20 HG2 0.06 -0.00 0.06 -0.04 1.67 1.74 1ocrY1 ARG 20 HG3 0.07 0.02 0.06 -0.04 1.67 1.77 1ocrY1 ARG 20 HD2 0.05 0.04 0.01 -0.04 3.22 3.27 1ocrY1 ARG 20 HD3 0.05 -0.03 0.01 -0.04 3.22 3.21 1ocrY1 LEU 21 H 0.02 0.49 -0.14 -0.55 8.37 8.19 1ocrY1 LEU 21 HA 0.02 0.07 0.41 -0.75 4.35 4.10 1ocrY1 LEU 21 HB2 0.02 0.04 0.04 -0.04 1.64 1.70 1ocrY1 LEU 21 HB3 -0.06 0.09 0.08 -0.04 1.64 1.71 1ocrY1 LEU 21 HG -0.02 -0.04 -0.16 -0.04 1.64 1.38 1ocrY1 LEU 21 HD13 0.11 0.00 -0.03 -0.04 0.93 0.97 1ocrY1 LEU 21 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 1ocrY1 LEU 22 H -0.00 0.34 -0.31 -0.55 8.37 7.85 1ocrY1 LEU 22 HA 0.01 0.00 0.29 -0.75 4.35 3.91 1ocrY1 LEU 22 HB2 0.07 0.11 0.29 -0.04 1.64 2.07 1ocrY1 LEU 22 HB3 0.21 0.08 0.04 -0.04 1.64 1.92 1ocrY1 LEU 22 HG 0.00 0.01 0.07 -0.04 1.64 1.68 1ocrY1 LEU 22 HD13 0.39 -0.01 -0.00 -0.04 0.93 1.27 1ocrY1 LEU 22 HD23 0.05 -0.01 0.06 -0.04 0.89 0.95 1ocrY1 ALA 23 H 0.10 0.31 -0.49 -0.55 8.40 7.77 1ocrY1 ALA 23 HA 0.08 0.03 0.46 -0.75 4.34 4.16 1ocrY1 ALA 23 HB3 0.07 0.04 0.12 -0.04 1.41 1.61 1ocrY1 MET 24 H 0.04 0.58 0.05 -0.55 8.47 8.59 1ocrY1 MET 24 HA 0.03 0.01 0.44 -0.75 4.52 4.24 1ocrY1 MET 24 HB2 -0.03 0.07 0.21 -0.04 2.15 2.36 1ocrY1 MET 24 HB3 -0.08 -0.03 0.04 -0.04 2.03 1.91 1ocrY1 MET 24 HG2 0.02 -0.02 0.07 -0.04 2.63 2.65 1ocrY1 MET 24 HG3 0.03 0.10 0.09 -0.04 2.56 2.75 1ocrY1 MET 24 HE3 0.07 -0.01 -0.03 -0.04 2.10 2.09 1ocrY1 MET 25 H 0.01 0.79 -0.11 -0.55 8.47 8.62 1ocrY1 MET 25 HA 0.08 -0.01 0.38 -0.75 4.52 4.21 1ocrY1 MET 25 HB2 0.06 0.10 0.09 -0.04 2.15 2.36 1ocrY1 MET 25 HB3 0.21 -0.05 0.01 -0.04 2.03 2.17 1ocrY1 MET 25 HG2 -0.10 -0.04 -0.00 -0.04 2.63 2.44 1ocrY1 MET 25 HG3 -0.08 0.11 0.01 -0.04 2.56 2.57 1ocrY1 MET 25 HE3 0.06 -0.00 -0.02 -0.04 2.10 2.10 1ocrY1 THR 26 H 0.09 0.52 -0.21 -0.55 8.28 8.14 1ocrY1 THR 26 HA 0.13 -0.04 0.35 -0.75 4.39 4.08 1ocrY1 THR 26 HB 0.08 0.27 0.33 -0.04 4.32 4.95 1ocrY1 THR 26 HG23 0.06 -0.02 -0.07 -0.04 1.22 1.15 1ocrY1 LEU 27 H 0.09 0.62 -0.08 -0.55 8.37 8.45 1ocrY1 LEU 27 HA 0.06 -0.01 0.38 -0.75 4.35 4.03 1ocrY1 LEU 27 HB2 0.07 0.12 0.22 -0.04 1.64 2.01 1ocrY1 LEU 27 HB3 0.07 -0.01 -0.03 -0.04 1.64 1.63 1ocrY1 LEU 27 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 1ocrY1 LEU 27 HD13 0.04 0.01 0.01 -0.04 0.93 0.95 1ocrY1 LEU 27 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 1ocrY1 PHE 28 H 0.18 0.70 -0.06 -0.55 8.34 8.61 1ocrY1 PHE 28 HA -0.11 -0.01 0.40 -0.75 4.62 4.15 1ocrY1 PHE 28 HB2 -0.18 0.10 0.16 -0.04 3.15 3.20 1ocrY1 PHE 28 HB3 -0.26 0.02 0.28 -0.04 3.06 3.06 1ocrY1 PHE 28 HD2 -0.97 -0.01 0.00 -0.04 7.28 6.26 1ocrY1 PHE 28 HE2 -0.38 -0.01 -0.02 -0.04 7.38 6.93 1ocrY1 PHE 28 HZ -0.19 -0.00 -0.02 -0.04 7.32 7.07 1ocrY1 PHE 29 H 0.31 0.57 0.12 -0.55 8.34 8.79 1ocrY1 PHE 29 HA -0.12 0.01 0.42 -0.75 4.62 4.18 1ocrY1 PHE 29 HB2 0.05 0.09 0.09 -0.04 3.15 3.34 1ocrY1 PHE 29 HB3 0.02 -0.04 0.05 -0.04 3.06 3.05 1ocrY1 PHE 29 HD2 0.09 0.11 0.07 -0.04 7.28 7.51 1ocrY1 PHE 29 HE2 0.06 -0.02 0.01 -0.04 7.38 7.39 1ocrY1 PHE 29 HZ 0.07 -0.01 -0.00 -0.04 7.32 7.34 1ocrY1 GLY 30 H 0.17 0.49 -0.34 -0.55 8.43 8.20 1ocrY1 GLY 30 HA2 0.14 -0.05 0.39 -0.51 4.01 3.99 1ocrY1 GLY 30 HA3 0.10 0.18 0.37 -0.51 4.01 4.15 1ocrY1 SER 31 H 0.02 0.86 0.06 -0.55 8.46 8.86 1ocrY1 SER 31 HA 0.02 -0.05 0.38 -0.75 4.49 4.08 1ocrY1 SER 31 HB2 -0.05 -0.09 0.07 -0.04 3.95 3.85 1ocrY1 SER 31 HB3 -0.02 -0.00 0.18 -0.04 3.93 4.04 1ocrY1 GLY 32 H -0.08 0.44 -0.32 -0.55 8.43 7.93 1ocrY1 GLY 32 HA2 -0.06 -0.03 0.38 -0.51 4.01 3.80 1ocrY1 GLY 32 HA3 -0.07 0.03 0.34 -0.51 4.01 3.80 1ocrY1 PHE 33 H 0.25 0.64 0.04 -0.55 8.34 8.72 1ocrY1 PHE 33 HA 0.11 -0.01 0.41 -0.75 4.62 4.37 1ocrY1 PHE 33 HB2 0.10 0.01 0.15 -0.04 3.15 3.37 1ocrY1 PHE 33 HB3 0.11 0.07 0.14 -0.04 3.06 3.33 1ocrY1 PHE 33 HD2 0.09 0.01 -0.04 -0.04 7.28 7.29 1ocrY1 PHE 33 HE2 0.03 -0.02 -0.00 -0.04 7.38 7.35 1ocrY1 PHE 33 HZ 0.15 -0.02 0.00 -0.04 7.32 7.41 1ocrY1 ALA 34 H 0.23 0.62 -0.15 -0.55 8.40 8.55 1ocrY1 ALA 34 HA 0.34 -0.02 0.48 -0.75 4.34 4.38 1ocrY1 ALA 34 HB3 0.23 -0.00 0.07 -0.04 1.41 1.66 1ocrY1 ALA 35 H 0.09 0.59 -0.07 -0.55 8.40 8.46 1ocrY1 ALA 35 HA 0.12 -0.07 0.35 -0.75 4.34 4.00 1ocrY1 ALA 35 HB3 0.00 0.04 0.14 -0.04 1.41 1.55 1ocrY1 PRO 36 HA -0.10 -0.01 0.36 -0.51 4.44 4.18 1ocrY1 PRO 36 HB2 -0.60 0.06 0.07 -0.04 2.28 1.78 1ocrY1 PRO 36 HB3 -0.28 -0.02 0.10 -0.04 2.02 1.78 1ocrY1 PRO 36 HG2 -0.21 0.05 0.08 -0.04 2.03 1.92 1ocrY1 PRO 36 HG3 -0.12 -0.02 0.08 -0.04 2.03 1.93 1ocrY1 PRO 36 HD2 -0.10 0.43 -0.16 -0.04 3.68 3.81 1ocrY1 PRO 36 HD3 -0.04 0.24 0.11 -0.04 3.65 3.92 1ocrY1 PHE 37 H 0.04 0.42 -0.21 -0.55 8.34 8.04 1ocrY1 PHE 37 HA -0.11 0.01 0.46 -0.75 4.62 4.22 1ocrY1 PHE 37 HB2 -0.10 0.19 0.19 -0.04 3.15 3.38 1ocrY1 PHE 37 HB3 -0.24 -0.05 0.08 -0.04 3.06 2.80 1ocrY1 PHE 37 HD2 -0.17 0.10 0.11 -0.04 7.28 7.27 1ocrY1 PHE 37 HE2 -0.62 0.02 0.03 -0.04 7.38 6.77 1ocrY1 PHE 37 HZ -0.17 -0.03 0.01 -0.04 7.32 7.09 1ocrY1 PHE 38 H 0.32 0.52 -0.04 -0.55 8.34 8.60 1ocrY1 PHE 38 HA 0.07 0.05 0.52 -0.75 4.62 4.52 1ocrY1 PHE 38 HB2 0.03 0.13 0.11 -0.04 3.15 3.39 1ocrY1 PHE 38 HB3 0.03 -0.04 0.05 -0.04 3.06 3.06 1ocrY1 PHE 38 HD2 0.06 0.11 -0.01 -0.04 7.28 7.40 1ocrY1 PHE 38 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.35 1ocrY1 PHE 38 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1ocrY1 ILE 39 H 0.09 0.47 -0.18 -0.55 8.25 8.07 1ocrY1 ILE 39 HA 0.10 0.05 0.48 -0.75 4.18 4.05 1ocrY1 ILE 39 HB -0.01 0.12 0.16 -0.04 1.89 2.12 1ocrY1 ILE 39 HG12 0.00 -0.03 0.00 -0.04 1.49 1.42 1ocrY1 ILE 39 HG13 0.04 0.18 0.01 -0.04 1.21 1.40 1ocrY1 ILE 39 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 1ocrY1 ILE 39 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 1ocrY1 VAL 40 H -0.02 0.60 -0.03 -0.55 8.24 8.24 1ocrY1 VAL 40 HA -0.01 -0.00 0.38 -0.75 4.13 3.74 1ocrY1 VAL 40 HB -0.05 0.16 0.18 -0.04 2.12 2.38 1ocrY1 VAL 40 HG13 -0.03 -0.02 -0.08 -0.04 0.97 0.80 1ocrY1 VAL 40 HG23 -0.11 0.04 0.09 -0.04 0.95 0.93 1ocrY1 ARG 41 H 0.01 0.37 -0.37 -0.55 8.46 7.91 1ocrY1 ARG 41 HA -0.01 0.02 0.45 -0.75 4.34 4.05 1ocrY1 ARG 41 HB2 -0.11 0.07 0.13 -0.04 1.90 1.95 1ocrY1 ARG 41 HB3 0.04 0.11 0.16 -0.04 1.80 2.07 1ocrY1 ARG 41 HG2 0.04 0.00 -0.23 -0.04 1.67 1.44 1ocrY1 ARG 41 HG3 -0.02 -0.03 0.02 -0.04 1.67 1.60 1ocrY1 ARG 41 HD2 -0.03 -0.03 -0.02 -0.04 3.22 3.10 1ocrY1 ARG 41 HD3 -0.19 -0.00 -0.01 -0.04 3.22 2.98 1ocrY1 HIS 42 H 0.18 0.67 -0.07 -0.55 8.41 8.64 1ocrY1 HIS 42 HA 0.04 0.00 0.40 -0.75 4.63 4.32 1ocrY1 HIS 42 HB2 0.07 -0.01 0.14 -0.04 3.26 3.42 1ocrY1 HIS 42 HB3 0.04 0.11 0.25 -0.04 3.20 3.55 1ocrY1 HIS 42 HD2 0.01 -0.00 -0.11 -0.04 6.97 6.82 1ocrY1 HIS 42 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1ocrY1 GLN 43 H 0.06 0.57 -0.25 -0.55 8.47 8.30 1ocrY1 GLN 43 HA -0.16 0.02 0.47 -0.75 4.36 3.94 1ocrY1 GLN 43 HB2 -0.00 0.11 0.15 -0.04 2.15 2.36 1ocrY1 GLN 43 HB3 -0.03 -0.06 0.01 -0.04 2.02 1.90 1ocrY1 GLN 43 HG2 0.10 0.03 -0.00 -0.04 2.40 2.48 1ocrY1 GLN 43 HG3 0.02 -0.04 -0.02 -0.04 2.39 2.32 1ocrY1 GLN 43 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 1ocrY1 GLN 43 HE22 0.12 0.01 -0.04 -0.04 7.69 7.74 1ocrY1 LEU 44 H -0.02 0.52 -0.10 -0.55 8.37 8.23 1ocrY1 LEU 44 HA -0.03 -0.00 0.42 -0.75 4.35 3.98 1ocrY1 LEU 44 HB2 -0.02 0.15 0.26 -0.04 1.64 2.00 1ocrY1 LEU 44 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1ocrY1 LEU 44 HG -0.02 -0.03 0.09 -0.04 1.64 1.64 1ocrY1 LEU 44 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 1ocrY1 LEU 44 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1ocrY1 LEU 45 H -0.06 0.35 -0.62 -0.55 8.37 7.49 1ocrY1 LEU 45 HA -0.03 0.16 0.75 -0.75 4.35 4.48 1ocrY1 LEU 45 HB2 -0.02 0.08 0.10 -0.04 1.64 1.75 1ocrY1 LEU 45 HB3 -0.01 -0.07 0.19 -0.04 1.64 1.71 1ocrY1 LEU 45 HG 0.00 0.16 -0.05 -0.04 1.64 1.71 1ocrY1 LEU 45 HD13 0.04 -0.04 -0.04 -0.04 0.93 0.85 1ocrY1 LEU 45 HD23 -0.00 0.00 -0.09 -0.04 0.89 0.75 1ocrY1 LYS 46 H -0.09 0.22 -0.26 -0.55 8.42 7.74 1ocrY1 LYS 46 HA -0.07 0.14 0.85 -0.75 4.32 4.48 1ocrY1 LYS 46 HB2 -0.11 0.04 0.11 -0.04 1.87 1.87 1ocrY1 LYS 46 HB3 -0.08 -0.08 0.09 -0.04 1.79 1.68 1ocrY1 LYS 46 HG2 -0.18 -0.05 0.01 -0.04 1.46 1.20 1ocrY1 LYS 46 HG3 -0.34 0.22 -0.16 -0.04 1.46 1.15 1ocrY1 LYS 46 HD2 -0.62 -0.02 -0.08 -0.04 1.69 0.93 1ocrY1 LYS 46 HD3 -0.21 -0.01 0.03 -0.04 1.68 1.45 1ocrY1 LYS 46 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 1ocrY1 LYS 46 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1ocrY1 LYS 47 H -0.05 0.10 -0.04 -0.55 8.42 7.87 1ocrY1 LYS 47 HA -0.02 0.07 0.14 -0.75 4.32 3.75 1ocrY1 LYS 47 HB2 -0.02 0.35 0.16 -0.04 1.87 2.31 1ocrY1 LYS 47 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 1ocrY1 LYS 47 HG2 -0.02 0.02 0.09 -0.04 1.46 1.51 1ocrY1 LYS 47 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.42 1ocrY1 LYS 47 HD2 -0.01 -0.03 0.03 -0.04 1.69 1.64 1ocrY1 LYS 47 HD3 -0.02 0.02 0.06 -0.04 1.68 1.71 1ocrY1 LYS 47 HE2 -0.01 0.02 0.02 -0.04 2.99 2.98 1ocrY1 LYS 47 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94