============================================================================= 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. TYR 10 0.840 25.278 24.395 6.302 -99.200 -91.000 PHE 15 1.000 24.940 26.413 11.833 -99.200 -91.000 HIS 40 0.900 20.344 28.264 4.320 -99.200 -91.000 PHE 41 1.000 20.811 30.344 13.215 -99.200 -91.000 HIS 47 0.900 16.484 26.510 19.594 -99.200 -91.000 TYR 55 0.840 20.947 39.378 15.418 -99.200 -91.000 TYR 56 0.840 17.257 40.049 21.731 -99.200 -91.000 TRP 75 1.040 15.590 22.289 20.444 -99.200 -91.000 TRP6 75 1.020 15.076 22.034 18.152 -99.200 -91.000 PHE 84 1.000 25.985 21.666 13.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 7ceiA1 MET 1 HA 0.00 -0.03 0.11 -0.75 4.52 3.85 7ceiA1 MET 1 HB2 0.02 -0.03 0.06 -0.04 2.15 2.15 7ceiA1 MET 1 HB3 0.01 -0.00 0.00 -0.04 2.03 2.00 7ceiA1 MET 1 HG2 0.03 -0.02 -0.35 -0.04 2.63 2.26 7ceiA1 MET 1 HG3 0.05 -0.01 -0.20 -0.04 2.56 2.36 7ceiA1 MET 1 HE3 0.05 0.01 -0.06 -0.04 2.10 2.06 7ceiA1 GLU 2 H 0.02 0.09 0.02 -0.55 8.60 8.18 7ceiA1 GLU 2 HA 0.00 0.11 0.53 -0.75 4.29 4.17 7ceiA1 GLU 2 HB2 0.03 -0.03 0.18 -0.04 2.09 2.22 7ceiA1 GLU 2 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 7ceiA1 GLU 2 HG2 0.01 -0.03 0.04 -0.04 2.34 2.32 7ceiA1 GLU 2 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 7ceiA1 LEU 3 H -0.01 0.36 0.20 -0.55 8.37 8.37 7ceiA1 LEU 3 HA 0.17 0.06 0.70 -0.75 4.35 4.53 7ceiA1 LEU 3 HB2 -0.12 0.01 0.13 -0.04 1.64 1.62 7ceiA1 LEU 3 HB3 -0.41 0.03 -0.09 -0.04 1.64 1.14 7ceiA1 LEU 3 HG -0.07 0.17 -0.12 -0.04 1.64 1.58 7ceiA1 LEU 3 HD13 -0.38 -0.01 -0.05 -0.04 0.93 0.45 7ceiA1 LEU 3 HD23 0.07 -0.01 -0.14 -0.04 0.89 0.78 7ceiA1 LYS 4 H 0.17 0.15 0.13 -0.55 8.42 8.31 7ceiA1 LYS 4 HA -0.03 0.13 0.67 -0.75 4.32 4.33 7ceiA1 LYS 4 HB2 -0.68 0.04 0.00 -0.04 1.87 1.20 7ceiA1 LYS 4 HB3 -0.24 -0.03 0.07 -0.04 1.79 1.54 7ceiA1 LYS 4 HG2 -0.59 0.06 -0.02 -0.04 1.46 0.87 7ceiA1 LYS 4 HG3 -1.10 -0.01 -0.15 -0.04 1.46 0.15 7ceiA1 LYS 4 HD2 -0.18 -0.01 -0.07 -0.04 1.69 1.39 7ceiA1 LYS 4 HD3 -0.14 0.01 -0.30 -0.04 1.68 1.22 7ceiA1 LYS 4 HE2 -0.08 -0.02 -0.07 -0.04 2.99 2.79 7ceiA1 LYS 4 HE3 -0.12 0.04 -0.08 -0.04 2.99 2.79 7ceiA1 ASN 5 H 0.06 0.14 0.12 -0.55 8.53 8.31 7ceiA1 ASN 5 HA 0.27 0.20 0.62 -0.75 4.76 5.10 7ceiA1 ASN 5 HB2 0.09 0.04 0.16 -0.04 2.88 3.13 7ceiA1 ASN 5 HB3 0.10 0.03 0.04 -0.04 2.79 2.92 7ceiA1 ASN 5 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.96 7ceiA1 ASN 5 HD22 0.04 0.03 -0.02 -0.04 7.74 7.75 7ceiA1 SER 6 H 0.11 0.10 -0.37 -0.55 8.46 7.76 7ceiA1 SER 6 HA 0.06 0.26 0.68 -0.75 4.49 4.74 7ceiA1 SER 6 HB2 0.03 0.19 -0.08 -0.04 3.95 4.06 7ceiA1 SER 6 HB3 0.03 -0.08 -0.07 -0.04 3.93 3.77 7ceiA1 ILE 7 H 0.03 0.39 0.14 -0.55 8.25 8.26 7ceiA1 ILE 7 HA 0.25 0.00 0.39 -0.75 4.18 4.06 7ceiA1 ILE 7 HB -0.13 0.34 0.10 -0.04 1.89 2.17 7ceiA1 ILE 7 HG12 -0.89 0.03 -0.12 -0.04 1.49 0.48 7ceiA1 ILE 7 HG13 -0.59 -0.12 0.06 -0.04 1.21 0.52 7ceiA1 ILE 7 HG23 -0.18 0.04 -0.19 -0.04 0.93 0.56 7ceiA1 ILE 7 HD13 -0.49 -0.01 -0.11 -0.04 0.88 0.23 7ceiA1 SER 8 H 0.02 0.04 -0.34 -0.55 8.46 7.63 7ceiA1 SER 8 HA 0.04 0.33 0.64 -0.75 4.49 4.74 7ceiA1 SER 8 HB2 0.01 -0.06 -0.07 -0.04 3.95 3.79 7ceiA1 SER 8 HB3 0.00 0.06 -0.01 -0.04 3.93 3.94 7ceiA1 ASP 9 H 0.08 0.38 -0.35 -0.55 8.40 7.96 7ceiA1 ASP 9 HA 0.01 0.12 0.66 -0.75 4.63 4.66 7ceiA1 ASP 9 HB2 -0.16 0.08 0.06 -0.04 2.71 2.65 7ceiA1 ASP 9 HB3 -0.11 -0.02 0.06 -0.04 2.70 2.59 7ceiA1 TYR 10 H 0.26 0.17 -0.25 -0.55 8.29 7.92 7ceiA1 TYR 10 HA 0.16 0.03 0.62 -0.75 4.56 4.62 7ceiA1 TYR 10 HB2 0.33 0.22 0.18 -0.04 3.06 3.75 7ceiA1 TYR 10 HB3 0.45 0.03 -0.01 -0.04 2.98 3.40 7ceiA1 TYR 10 HD2 0.19 0.00 -0.10 -0.04 7.15 7.20 7ceiA1 TYR 10 HE2 0.13 0.11 -0.08 -0.04 6.85 6.98 7ceiA1 THR 11 H 0.23 0.03 0.17 -0.55 8.28 8.16 7ceiA1 THR 11 HA 0.17 0.48 0.56 -0.75 4.39 4.84 7ceiA1 THR 11 HB 0.06 0.18 0.07 -0.04 4.32 4.59 7ceiA1 THR 11 HG23 0.08 0.00 -0.15 -0.04 1.22 1.11 7ceiA1 GLU 12 H -0.04 0.34 0.15 -0.55 8.60 8.49 7ceiA1 GLU 12 HA -0.66 0.12 0.45 -0.75 4.29 3.46 7ceiA1 GLU 12 HB2 -0.14 0.07 0.18 -0.04 2.09 2.16 7ceiA1 GLU 12 HB3 -0.18 -0.00 -0.02 -0.04 1.99 1.74 7ceiA1 GLU 12 HG2 -0.66 -0.03 0.05 -0.04 2.34 1.66 7ceiA1 GLU 12 HG3 -0.74 0.05 0.04 -0.04 2.34 1.65 7ceiA1 ALA 13 H -0.01 0.18 -0.06 -0.55 8.40 7.96 7ceiA1 ALA 13 HA -0.01 0.09 0.39 -0.75 4.34 4.06 7ceiA1 ALA 13 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 7ceiA1 GLU 14 H 0.10 0.07 -0.42 -0.55 8.60 7.80 7ceiA1 GLU 14 HA 0.11 0.11 0.48 -0.75 4.29 4.23 7ceiA1 GLU 14 HB2 0.25 -0.13 0.18 -0.04 2.09 2.35 7ceiA1 GLU 14 HB3 0.38 0.08 0.00 -0.04 1.99 2.41 7ceiA1 GLU 14 HG2 0.11 0.05 0.04 -0.04 2.34 2.50 7ceiA1 GLU 14 HG3 0.09 -0.04 0.00 -0.04 2.34 2.35 7ceiA1 PHE 15 H 0.24 0.52 -0.10 -0.55 8.34 8.44 7ceiA1 PHE 15 HA -0.11 0.06 0.47 -0.75 4.62 4.29 7ceiA1 PHE 15 HB2 0.16 0.09 0.08 -0.04 3.15 3.44 7ceiA1 PHE 15 HB3 -0.18 0.06 0.08 -0.04 3.06 2.98 7ceiA1 PHE 15 HD2 -0.20 -0.00 -0.11 -0.04 7.28 6.93 7ceiA1 PHE 15 HE2 0.03 0.01 -0.08 -0.04 7.38 7.30 7ceiA1 PHE 15 HZ 0.01 0.03 -0.05 -0.04 7.32 7.28 7ceiA1 VAL 16 H 0.07 0.50 -0.25 -0.55 8.24 8.01 7ceiA1 VAL 16 HA 0.03 0.03 0.45 -0.75 4.13 3.88 7ceiA1 VAL 16 HB 0.01 0.14 0.12 -0.04 2.12 2.35 7ceiA1 VAL 16 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 7ceiA1 VAL 16 HG23 -0.00 0.01 -0.02 -0.04 0.95 0.90 7ceiA1 GLN 17 H 0.02 0.29 -0.48 -0.55 8.47 7.76 7ceiA1 GLN 17 HA -0.01 0.03 0.49 -0.75 4.36 4.12 7ceiA1 GLN 17 HB2 0.05 0.20 0.26 -0.04 2.15 2.62 7ceiA1 GLN 17 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.98 7ceiA1 GLN 17 HG2 0.01 -0.04 0.06 -0.04 2.40 2.39 7ceiA1 GLN 17 HG3 0.02 0.01 0.05 -0.04 2.39 2.43 7ceiA1 GLN 17 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.90 7ceiA1 GLN 17 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 7ceiA1 LEU 18 H -0.09 0.36 -0.20 -0.55 8.37 7.89 7ceiA1 LEU 18 HA -0.05 0.04 0.47 -0.75 4.35 4.06 7ceiA1 LEU 18 HB2 -0.07 0.02 0.10 -0.04 1.64 1.66 7ceiA1 LEU 18 HB3 -0.45 0.18 0.18 -0.04 1.64 1.51 7ceiA1 LEU 18 HG -0.24 -0.03 -0.19 -0.04 1.64 1.13 7ceiA1 LEU 18 HD13 0.06 -0.01 0.03 -0.04 0.93 0.97 7ceiA1 LEU 18 HD23 -0.49 0.00 -0.03 -0.04 0.89 0.34 7ceiA1 LEU 19 H -0.17 0.30 -0.42 -0.55 8.37 7.53 7ceiA1 LEU 19 HA -0.21 0.07 0.52 -0.75 4.35 3.98 7ceiA1 LEU 19 HB2 -0.08 0.15 0.18 -0.04 1.64 1.84 7ceiA1 LEU 19 HB3 -0.11 -0.04 0.04 -0.04 1.64 1.49 7ceiA1 LEU 19 HG -0.29 0.16 0.02 -0.04 1.64 1.49 7ceiA1 LEU 19 HD13 0.15 -0.04 0.03 -0.04 0.93 1.02 7ceiA1 LEU 19 HD23 -0.15 -0.00 -0.03 -0.04 0.89 0.66 7ceiA1 LYS 20 H -0.07 0.37 -0.20 -0.55 8.42 7.96 7ceiA1 LYS 20 HA -0.06 0.06 0.51 -0.75 4.32 4.08 7ceiA1 LYS 20 HB2 -0.03 0.14 0.13 -0.04 1.87 2.06 7ceiA1 LYS 20 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.75 7ceiA1 LYS 20 HG2 -0.03 0.28 0.13 -0.04 1.46 1.80 7ceiA1 LYS 20 HG3 -0.02 -0.03 0.04 -0.04 1.46 1.40 7ceiA1 LYS 20 HD2 -0.05 -0.07 -0.14 -0.04 1.69 1.39 7ceiA1 LYS 20 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 7ceiA1 LYS 20 HE2 -0.03 0.01 0.03 -0.04 2.99 2.97 7ceiA1 LYS 20 HE3 -0.04 -0.01 0.04 -0.04 2.99 2.94 7ceiA1 GLU 21 H -0.06 0.33 -0.30 -0.55 8.60 8.03 7ceiA1 GLU 21 HA -0.02 0.06 0.45 -0.75 4.29 4.02 7ceiA1 GLU 21 HB2 -0.02 0.14 0.15 -0.04 2.09 2.32 7ceiA1 GLU 21 HB3 -0.03 0.09 0.07 -0.04 1.99 2.08 7ceiA1 GLU 21 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 7ceiA1 GLU 21 HG3 -0.01 -0.05 -0.05 -0.04 2.34 2.19 7ceiA1 ILE 22 H -0.08 0.42 -0.24 -0.55 8.25 7.80 7ceiA1 ILE 22 HA -0.04 -0.01 0.37 -0.75 4.18 3.75 7ceiA1 ILE 22 HB -0.16 0.14 0.16 -0.04 1.89 1.99 7ceiA1 ILE 22 HG12 -0.05 -0.09 -0.03 -0.04 1.49 1.28 7ceiA1 ILE 22 HG13 -0.08 0.15 0.10 -0.04 1.21 1.33 7ceiA1 ILE 22 HG23 -0.14 -0.01 -0.17 -0.04 0.93 0.58 7ceiA1 ILE 22 HD13 -0.20 -0.01 -0.08 -0.04 0.88 0.55 7ceiA1 GLU 23 H -0.09 0.48 -0.21 -0.55 8.60 8.24 7ceiA1 GLU 23 HA -0.07 0.03 0.34 -0.75 4.29 3.84 7ceiA1 GLU 23 HB2 -0.06 0.04 0.17 -0.04 2.09 2.20 7ceiA1 GLU 23 HB3 -0.05 -0.02 -0.01 -0.04 1.99 1.87 7ceiA1 GLU 23 HG2 -0.11 -0.01 0.03 -0.04 2.34 2.21 7ceiA1 GLU 23 HG3 -0.12 0.16 0.08 -0.04 2.34 2.41 7ceiA1 LYS 24 H -0.04 0.40 -0.50 -0.55 8.42 7.73 7ceiA1 LYS 24 HA -0.02 0.03 0.46 -0.75 4.32 4.04 7ceiA1 LYS 24 HB2 -0.02 0.09 0.16 -0.04 1.87 2.05 7ceiA1 LYS 24 HB3 -0.02 0.16 0.22 -0.04 1.79 2.11 7ceiA1 LYS 24 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.41 7ceiA1 LYS 24 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 7ceiA1 LYS 24 HD2 -0.01 0.04 -0.53 -0.04 1.69 1.15 7ceiA1 LYS 24 HD3 -0.01 -0.05 -0.09 -0.04 1.68 1.49 7ceiA1 LYS 24 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 7ceiA1 LYS 24 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 7ceiA1 GLU 25 H -0.02 0.62 -0.01 -0.55 8.60 8.65 7ceiA1 GLU 25 HA -0.00 -0.01 0.46 -0.75 4.29 3.98 7ceiA1 GLU 25 HB2 -0.01 0.12 0.12 -0.04 2.09 2.29 7ceiA1 GLU 25 HB3 0.00 -0.20 0.07 -0.04 1.99 1.81 7ceiA1 GLU 25 HG2 -0.01 0.18 0.00 -0.04 2.34 2.48 7ceiA1 GLU 25 HG3 -0.00 -0.08 -0.13 -0.04 2.34 2.09 7ceiA1 ASN 26 H -0.01 0.32 -0.65 -0.55 8.53 7.65 7ceiA1 ASN 26 HA 0.04 -0.05 0.39 -0.75 4.76 4.39 7ceiA1 ASN 26 HB2 0.00 0.06 0.14 -0.04 2.88 3.05 7ceiA1 ASN 26 HB3 0.01 0.13 0.05 -0.04 2.79 2.93 7ceiA1 ASN 26 HD21 0.22 -0.03 -0.04 -0.04 7.03 7.14 7ceiA1 ASN 26 HD22 0.02 0.02 -0.02 -0.04 7.74 7.73 7ceiA1 VAL 27 H -0.00 0.33 -0.27 -0.55 8.24 7.75 7ceiA1 VAL 27 HA 0.00 0.19 0.82 -0.75 4.13 4.39 7ceiA1 VAL 27 HB -0.01 -0.07 0.14 -0.04 2.12 2.15 7ceiA1 VAL 27 HG13 -0.00 0.00 -0.04 -0.04 0.97 0.88 7ceiA1 VAL 27 HG23 -0.01 0.01 0.01 -0.04 0.95 0.93 7ceiA1 ALA 28 H -0.00 0.22 -0.38 -0.55 8.40 7.69 7ceiA1 ALA 28 HA -0.00 0.01 0.51 -0.75 4.34 4.11 7ceiA1 ALA 28 HB3 -0.00 0.02 0.15 -0.04 1.41 1.54 7ceiA1 ALA 29 H -0.00 0.05 0.18 -0.55 8.40 8.08 7ceiA1 ALA 29 HA -0.00 0.10 0.35 -0.75 4.34 4.04 7ceiA1 ALA 29 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.46 7ceiA1 THR 30 H -0.00 0.01 -0.15 -0.55 8.28 7.59 7ceiA1 THR 30 HA -0.01 0.32 0.99 -0.75 4.39 4.94 7ceiA1 THR 30 HB -0.00 -0.14 0.15 -0.04 4.32 4.28 7ceiA1 THR 30 HG23 -0.00 0.03 -0.10 -0.04 1.22 1.10 7ceiA1 ASP 31 H -0.01 0.18 0.13 -0.55 8.40 8.16 7ceiA1 ASP 31 HA 0.00 0.28 0.75 -0.75 4.63 4.91 7ceiA1 ASP 31 HB2 -0.01 0.01 0.10 -0.04 2.71 2.77 7ceiA1 ASP 31 HB3 -0.01 -0.06 0.15 -0.04 2.70 2.75 7ceiA1 ASP 32 H 0.00 0.08 -0.30 -0.55 8.40 7.63 7ceiA1 ASP 32 HA 0.00 0.12 0.36 -0.75 4.63 4.35 7ceiA1 ASP 32 HB2 0.00 -0.04 0.08 -0.04 2.71 2.71 7ceiA1 ASP 32 HB3 0.00 0.08 -0.02 -0.04 2.70 2.72 7ceiA1 VAL 33 H 0.00 0.13 -0.06 -0.55 8.24 7.76 7ceiA1 VAL 33 HA 0.01 0.15 0.52 -0.75 4.13 4.05 7ceiA1 VAL 33 HB 0.00 0.03 0.06 -0.04 2.12 2.17 7ceiA1 VAL 33 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 7ceiA1 VAL 33 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 7ceiA1 LEU 34 H 0.01 0.12 -0.23 -0.55 8.37 7.72 7ceiA1 LEU 34 HA 0.01 0.03 0.35 -0.75 4.35 4.00 7ceiA1 LEU 34 HB2 0.02 0.12 -0.11 -0.04 1.64 1.62 7ceiA1 LEU 34 HB3 0.01 -0.01 0.07 -0.04 1.64 1.67 7ceiA1 LEU 34 HG 0.05 -0.05 -0.49 -0.04 1.64 1.11 7ceiA1 LEU 34 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 7ceiA1 LEU 34 HD23 0.04 0.03 -0.06 -0.04 0.89 0.86 7ceiA1 ASP 35 H 0.02 0.68 -0.16 -0.55 8.40 8.39 7ceiA1 ASP 35 HA 0.04 0.01 0.39 -0.75 4.63 4.31 7ceiA1 ASP 35 HB2 0.01 0.14 0.08 -0.04 2.71 2.90 7ceiA1 ASP 35 HB3 0.02 -0.04 0.05 -0.04 2.70 2.69 7ceiA1 VAL 36 H 0.03 0.31 -0.58 -0.55 8.24 7.44 7ceiA1 VAL 36 HA 0.04 0.09 0.61 -0.75 4.13 4.12 7ceiA1 VAL 36 HB 0.02 0.15 0.21 -0.04 2.12 2.45 7ceiA1 VAL 36 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.79 7ceiA1 VAL 36 HG23 0.02 -0.00 0.02 -0.04 0.95 0.94 7ceiA1 LEU 37 H 0.04 0.46 0.05 -0.55 8.37 8.37 7ceiA1 LEU 37 HA 0.09 0.06 0.46 -0.75 4.35 4.21 7ceiA1 LEU 37 HB2 0.02 0.06 0.07 -0.04 1.64 1.75 7ceiA1 LEU 37 HB3 0.04 -0.03 0.07 -0.04 1.64 1.68 7ceiA1 LEU 37 HG 0.02 0.26 0.07 -0.04 1.64 1.94 7ceiA1 LEU 37 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.73 7ceiA1 LEU 37 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 7ceiA1 LEU 38 H 0.06 0.53 -0.21 -0.55 8.37 8.21 7ceiA1 LEU 38 HA 0.09 0.02 0.43 -0.75 4.35 4.13 7ceiA1 LEU 38 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 7ceiA1 LEU 38 HB3 0.10 -0.06 -0.00 -0.04 1.64 1.65 7ceiA1 LEU 38 HG 0.05 0.14 0.01 -0.04 1.64 1.79 7ceiA1 LEU 38 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 7ceiA1 LEU 38 HD23 -0.03 -0.02 -0.02 -0.04 0.89 0.78 7ceiA1 GLU 39 H 0.10 0.36 -0.41 -0.55 8.60 8.11 7ceiA1 GLU 39 HA 0.10 0.04 0.49 -0.75 4.29 4.17 7ceiA1 GLU 39 HB2 0.09 0.12 0.09 -0.04 2.09 2.35 7ceiA1 GLU 39 HB3 0.08 -0.04 0.09 -0.04 1.99 2.07 7ceiA1 GLU 39 HG2 0.06 -0.12 0.05 -0.04 2.34 2.29 7ceiA1 GLU 39 HG3 0.06 0.75 0.34 -0.04 2.34 3.45 7ceiA1 HIS 40 H 0.22 0.29 -0.41 -0.55 8.41 7.96 7ceiA1 HIS 40 HA 0.07 0.09 0.53 -0.75 4.63 4.57 7ceiA1 HIS 40 HB2 0.07 0.08 0.10 -0.04 3.26 3.47 7ceiA1 HIS 40 HB3 0.09 0.13 0.17 -0.04 3.20 3.54 7ceiA1 HIS 40 HD2 0.10 -0.02 -0.06 -0.04 6.97 6.94 7ceiA1 HIS 40 HE1 0.14 0.13 -0.15 -0.04 7.75 7.83 7ceiA1 PHE 41 H 0.26 0.58 0.00 -0.55 8.34 8.63 7ceiA1 PHE 41 HA -0.07 0.01 0.36 -0.75 4.62 4.17 7ceiA1 PHE 41 HB2 -0.08 0.01 0.06 -0.04 3.15 3.10 7ceiA1 PHE 41 HB3 0.00 0.07 0.14 -0.04 3.06 3.23 7ceiA1 PHE 41 HD2 -0.04 0.02 -0.17 -0.04 7.28 7.06 7ceiA1 PHE 41 HE2 0.15 0.06 -0.18 -0.04 7.38 7.37 7ceiA1 PHE 41 HZ 0.00 -0.00 -0.13 -0.04 7.32 7.15 7ceiA1 VAL 42 H 0.20 0.39 -0.43 -0.55 8.24 7.86 7ceiA1 VAL 42 HA -0.07 -0.02 0.30 -0.75 4.13 3.60 7ceiA1 VAL 42 HB 0.09 0.13 0.10 -0.04 2.12 2.39 7ceiA1 VAL 42 HG13 0.03 0.00 -0.16 -0.04 0.97 0.79 7ceiA1 VAL 42 HG23 0.19 0.03 0.02 -0.04 0.95 1.15 7ceiA1 LYS 43 H 0.00 0.30 -0.34 -0.55 8.42 7.83 7ceiA1 LYS 43 HA -0.02 0.09 0.58 -0.75 4.32 4.21 7ceiA1 LYS 43 HB2 0.04 0.06 0.20 -0.04 1.87 2.13 7ceiA1 LYS 43 HB3 0.02 -0.02 0.01 -0.04 1.79 1.76 7ceiA1 LYS 43 HG2 0.04 0.04 0.04 -0.04 1.46 1.54 7ceiA1 LYS 43 HG3 0.06 -0.04 0.03 -0.04 1.46 1.47 7ceiA1 LYS 43 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 7ceiA1 LYS 43 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 7ceiA1 LYS 43 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 7ceiA1 LYS 43 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 7ceiA1 ILE 44 H -0.16 0.62 -0.06 -0.55 8.25 8.10 7ceiA1 ILE 44 HA -0.05 0.13 0.52 -0.75 4.18 4.03 7ceiA1 ILE 44 HB 0.01 -0.16 -0.14 -0.04 1.89 1.56 7ceiA1 ILE 44 HG12 -0.30 0.37 0.04 -0.04 1.49 1.55 7ceiA1 ILE 44 HG13 -0.11 0.04 -0.02 -0.04 1.21 1.08 7ceiA1 ILE 44 HG23 -0.20 0.05 -0.17 -0.04 0.93 0.57 7ceiA1 ILE 44 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.61 7ceiA1 THR 45 H -0.24 0.42 -0.17 -0.55 8.28 7.74 7ceiA1 THR 45 HA -0.18 0.10 0.61 -0.75 4.39 4.17 7ceiA1 THR 45 HB -0.27 -0.06 0.06 -0.04 4.32 4.01 7ceiA1 THR 45 HG23 -0.51 0.02 0.02 -0.04 1.22 0.70 7ceiA1 GLU 46 H -0.12 0.32 -0.21 -0.55 8.60 8.04 7ceiA1 GLU 46 HA -0.03 0.09 0.28 -0.75 4.29 3.87 7ceiA1 GLU 46 HB2 0.24 0.18 0.03 -0.04 2.09 2.50 7ceiA1 GLU 46 HB3 0.13 -0.07 0.12 -0.04 1.99 2.13 7ceiA1 GLU 46 HG2 0.02 0.07 -0.06 -0.04 2.34 2.33 7ceiA1 GLU 46 HG3 0.01 0.00 -0.72 -0.04 2.34 1.59 7ceiA1 HIS 47 H -0.22 -0.03 -0.54 -0.55 8.41 7.07 7ceiA1 HIS 47 HA -1.73 0.18 0.45 -0.75 4.63 2.78 7ceiA1 HIS 47 HB2 -0.51 0.08 -0.00 -0.04 3.26 2.79 7ceiA1 HIS 47 HB3 -0.37 -0.12 0.01 -0.04 3.20 2.67 7ceiA1 HIS 47 HD2 -0.33 0.06 -0.05 -0.04 6.97 6.61 7ceiA1 HIS 47 HE1 -0.27 0.02 -0.02 -0.04 7.75 7.44 7ceiA1 PRO 48 HA -0.08 0.13 0.40 -0.51 4.44 4.38 7ceiA1 PRO 48 HB2 -0.05 0.01 -0.01 -0.04 2.28 2.18 7ceiA1 PRO 48 HB3 -0.06 0.07 0.11 -0.04 2.02 2.10 7ceiA1 PRO 48 HG2 -0.28 -0.03 0.05 -0.04 2.03 1.73 7ceiA1 PRO 48 HG3 -0.15 0.08 0.08 -0.04 2.03 2.00 7ceiA1 PRO 48 HD2 -2.23 0.04 0.22 -0.04 3.68 1.67 7ceiA1 PRO 48 HD3 -0.89 0.29 0.24 -0.04 3.65 3.26 7ceiA1 ASP 49 H 0.44 0.09 -0.30 -0.55 8.40 8.07 7ceiA1 ASP 49 HA 0.01 0.10 0.36 -0.75 4.63 4.34 7ceiA1 ASP 49 HB2 -0.37 -0.01 -0.03 -0.04 2.71 2.26 7ceiA1 ASP 49 HB3 -0.11 -0.07 -0.20 -0.04 2.70 2.28 7ceiA1 GLY 50 H -0.01 0.28 -0.41 -0.55 8.43 7.74 7ceiA1 GLY 50 HA2 0.06 0.13 0.24 -0.51 4.01 3.93 7ceiA1 GLY 50 HA3 0.06 0.06 0.37 -0.51 4.01 3.99 7ceiA1 THR 51 H 0.13 0.21 0.16 -0.55 8.28 8.23 7ceiA1 THR 51 HA 0.15 0.07 0.34 -0.75 4.39 4.19 7ceiA1 THR 51 HB 0.33 -0.02 0.03 -0.04 4.32 4.61 7ceiA1 THR 51 HG23 0.14 0.02 0.03 -0.04 1.22 1.37 7ceiA1 ASP 52 H 0.11 0.38 -0.39 -0.55 8.40 7.95 7ceiA1 ASP 52 HA 0.29 -0.03 0.24 -0.75 4.63 4.37 7ceiA1 ASP 52 HB2 0.04 0.17 -0.04 -0.04 2.71 2.84 7ceiA1 ASP 52 HB3 0.09 0.07 -0.05 -0.04 2.70 2.76 7ceiA1 LEU 53 H 0.05 0.43 -0.67 -0.55 8.37 7.63 7ceiA1 LEU 53 HA -0.04 0.03 0.20 -0.75 4.35 3.79 7ceiA1 LEU 53 HB2 0.19 0.07 -0.05 -0.04 1.64 1.81 7ceiA1 LEU 53 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.56 7ceiA1 LEU 53 HG -0.30 -0.04 -0.13 -0.04 1.64 1.14 7ceiA1 LEU 53 HD13 -0.25 0.00 -0.07 -0.04 0.93 0.57 7ceiA1 LEU 53 HD23 -0.43 -0.00 -0.06 -0.04 0.89 0.35 7ceiA1 ILE 54 H -0.10 0.56 -0.24 -0.55 8.25 7.92 7ceiA1 ILE 54 HA -0.25 0.10 0.68 -0.75 4.18 3.96 7ceiA1 ILE 54 HB -0.55 0.07 0.12 -0.04 1.89 1.48 7ceiA1 ILE 54 HG12 -0.47 -0.02 -0.06 -0.04 1.49 0.89 7ceiA1 ILE 54 HG13 -0.53 -0.06 -0.16 -0.04 1.21 0.41 7ceiA1 ILE 54 HG23 -0.80 -0.01 -0.17 -0.04 0.93 -0.08 7ceiA1 ILE 54 HD13 -0.98 -0.01 -0.04 -0.04 0.88 -0.19 7ceiA1 TYR 55 H -0.01 0.31 0.00 -0.55 8.29 8.04 7ceiA1 TYR 55 HA -0.19 0.17 0.70 -0.75 4.56 4.48 7ceiA1 TYR 55 HB2 0.06 -0.03 -0.07 -0.04 3.06 2.98 7ceiA1 TYR 55 HB3 -0.28 0.01 0.03 -0.04 2.98 2.70 7ceiA1 TYR 55 HD2 -0.07 0.02 -0.05 -0.04 7.15 7.01 7ceiA1 TYR 55 HE2 -0.07 -0.00 -0.05 -0.04 6.85 6.69 7ceiA1 TYR 56 H 0.12 0.52 -0.17 -0.55 8.29 8.21 7ceiA1 TYR 56 HA 0.02 0.15 0.71 -0.75 4.56 4.69 7ceiA1 TYR 56 HB2 0.03 -0.10 0.11 -0.04 3.06 3.06 7ceiA1 TYR 56 HB3 0.02 -0.03 0.12 -0.04 2.98 3.05 7ceiA1 TYR 56 HD2 0.05 -0.07 -0.12 -0.04 7.15 6.98 7ceiA1 TYR 56 HE2 0.00 -0.04 -0.05 -0.04 6.85 6.71 7ceiA1 PRO 57 HA 0.00 -0.00 0.31 -0.51 4.44 4.24 7ceiA1 PRO 57 HB2 -0.01 0.07 -0.20 -0.04 2.28 2.10 7ceiA1 PRO 57 HB3 -0.03 0.07 0.02 -0.04 2.02 2.04 7ceiA1 PRO 57 HG2 -0.03 -0.02 -0.08 -0.04 2.03 1.86 7ceiA1 PRO 57 HG3 -0.06 0.01 -0.05 -0.04 2.03 1.89 7ceiA1 PRO 57 HD2 -0.09 0.17 -0.34 -0.04 3.68 3.38 7ceiA1 PRO 57 HD3 -0.08 0.21 -0.48 -0.04 3.65 3.26 7ceiA1 SER 58 H 0.01 0.08 0.12 -0.55 8.46 8.12 7ceiA1 SER 58 HA 0.03 0.11 0.53 -0.75 4.49 4.41 7ceiA1 SER 58 HB2 0.03 -0.03 0.09 -0.04 3.95 3.99 7ceiA1 SER 58 HB3 0.03 -0.03 0.07 -0.04 3.93 3.96 7ceiA1 ASP 59 H 0.03 0.17 0.16 -0.55 8.40 8.20 7ceiA1 ASP 59 HA 0.01 0.16 0.37 -0.75 4.63 4.42 7ceiA1 ASP 59 HB2 0.02 -0.02 0.14 -0.04 2.71 2.82 7ceiA1 ASP 59 HB3 0.02 -0.00 0.02 -0.04 2.70 2.69 7ceiA1 ASN 60 H 0.02 -0.03 -0.72 -0.55 8.53 7.26 7ceiA1 ASN 60 HA 0.02 0.18 0.68 -0.75 4.76 4.89 7ceiA1 ASN 60 HB2 0.03 0.01 0.12 -0.04 2.88 2.99 7ceiA1 ASN 60 HB3 0.03 -0.02 0.00 -0.04 2.79 2.76 7ceiA1 ASN 60 HD21 0.05 -0.01 -0.09 -0.04 7.03 6.93 7ceiA1 ASN 60 HD22 0.04 0.01 -0.24 -0.04 7.74 7.51 7ceiA1 ARG 61 H 0.02 0.49 -0.22 -0.55 8.46 8.19 7ceiA1 ARG 61 HA 0.02 0.12 0.69 -0.75 4.34 4.40 7ceiA1 ARG 61 HB2 0.02 -0.04 0.14 -0.04 1.90 1.97 7ceiA1 ARG 61 HB3 0.03 0.03 0.00 -0.04 1.80 1.82 7ceiA1 ARG 61 HG2 0.03 -0.10 -0.17 -0.04 1.67 1.39 7ceiA1 ARG 61 HG3 0.02 0.29 -0.02 -0.04 1.67 1.91 7ceiA1 ARG 61 HD2 0.03 0.05 0.03 -0.04 3.22 3.29 7ceiA1 ARG 61 HD3 0.01 -0.11 0.01 -0.04 3.22 3.09 7ceiA1 ASP 62 H 0.01 0.05 0.14 -0.55 8.40 8.05 7ceiA1 ASP 62 HA -0.00 0.16 0.52 -0.75 4.63 4.56 7ceiA1 ASP 62 HB2 0.00 -0.13 0.09 -0.04 2.71 2.63 7ceiA1 ASP 62 HB3 -0.01 0.02 -0.08 -0.04 2.70 2.60 7ceiA1 ASP 63 H -0.01 0.19 0.07 -0.55 8.40 8.10 7ceiA1 ASP 63 HA -0.03 0.18 0.64 -0.75 4.63 4.67 7ceiA1 ASP 63 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 7ceiA1 ASP 63 HB3 -0.03 -0.05 0.24 -0.04 2.70 2.82 7ceiA1 SER 64 H -0.02 0.45 -0.04 -0.55 8.46 8.30 7ceiA1 SER 64 HA -0.04 0.24 0.50 -0.75 4.49 4.43 7ceiA1 SER 64 HB2 -0.02 0.03 0.14 -0.04 3.95 4.06 7ceiA1 SER 64 HB3 -0.02 0.20 -0.19 -0.04 3.93 3.87 7ceiA1 PRO 65 HA -0.00 0.13 0.47 -0.51 4.44 4.53 7ceiA1 PRO 65 HB2 -0.01 0.02 0.04 -0.04 2.28 2.29 7ceiA1 PRO 65 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 7ceiA1 PRO 65 HG2 -0.03 0.08 0.08 -0.04 2.03 2.12 7ceiA1 PRO 65 HG3 -0.05 0.11 0.05 -0.04 2.03 2.10 7ceiA1 PRO 65 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 7ceiA1 PRO 65 HD3 -0.04 0.23 0.20 -0.04 3.65 4.00 7ceiA1 GLU 66 H -0.00 0.14 -0.20 -0.55 8.60 7.99 7ceiA1 GLU 66 HA 0.00 0.10 0.48 -0.75 4.29 4.13 7ceiA1 GLU 66 HB2 -0.00 -0.02 0.04 -0.04 2.09 2.07 7ceiA1 GLU 66 HB3 -0.00 0.05 -0.00 -0.04 1.99 2.00 7ceiA1 GLU 66 HG2 -0.01 0.06 0.01 -0.04 2.34 2.36 7ceiA1 GLU 66 HG3 -0.01 0.01 0.00 -0.04 2.34 2.31 7ceiA1 GLY 67 H 0.00 0.03 -0.24 -0.55 8.43 7.67 7ceiA1 GLY 67 HA2 0.02 -0.01 0.42 -0.51 4.01 3.93 7ceiA1 GLY 67 HA3 0.01 0.26 0.35 -0.51 4.01 4.12 7ceiA1 ILE 68 H 0.02 0.39 -0.28 -0.55 8.25 7.83 7ceiA1 ILE 68 HA 0.05 0.09 0.44 -0.75 4.18 4.01 7ceiA1 ILE 68 HB 0.09 0.04 0.14 -0.04 1.89 2.13 7ceiA1 ILE 68 HG12 -0.02 0.16 -0.00 -0.04 1.49 1.60 7ceiA1 ILE 68 HG13 -0.02 0.17 -0.00 -0.04 1.21 1.32 7ceiA1 ILE 68 HG23 0.23 -0.02 -0.19 -0.04 0.93 0.91 7ceiA1 ILE 68 HD13 -0.12 -0.02 -0.09 -0.04 0.88 0.61 7ceiA1 VAL 69 H 0.08 0.55 -0.04 -0.55 8.24 8.27 7ceiA1 VAL 69 HA 0.11 0.02 0.37 -0.75 4.13 3.88 7ceiA1 VAL 69 HB -0.00 0.08 0.21 -0.04 2.12 2.37 7ceiA1 VAL 69 HG13 -0.20 -0.02 -0.09 -0.04 0.97 0.62 7ceiA1 VAL 69 HG23 0.07 0.08 0.07 -0.04 0.95 1.13 7ceiA1 LYS 70 H 0.04 0.57 -0.21 -0.55 8.42 8.28 7ceiA1 LYS 70 HA 0.06 -0.01 0.42 -0.75 4.32 4.03 7ceiA1 LYS 70 HB2 0.03 0.02 0.12 -0.04 1.87 2.00 7ceiA1 LYS 70 HB3 0.04 0.15 0.17 -0.04 1.79 2.11 7ceiA1 LYS 70 HG2 0.04 -0.05 0.04 -0.04 1.46 1.45 7ceiA1 LYS 70 HG3 0.03 -0.02 0.02 -0.04 1.46 1.45 7ceiA1 LYS 70 HD2 0.07 -0.05 -0.53 -0.04 1.69 1.14 7ceiA1 LYS 70 HD3 0.05 0.00 -0.07 -0.04 1.68 1.62 7ceiA1 LYS 70 HE2 0.05 0.10 0.03 -0.04 2.99 3.13 7ceiA1 LYS 70 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 7ceiA1 GLU 71 H 0.07 0.48 -0.13 -0.55 8.60 8.47 7ceiA1 GLU 71 HA 0.11 -0.01 0.39 -0.75 4.29 4.03 7ceiA1 GLU 71 HB2 0.05 0.04 0.16 -0.04 2.09 2.30 7ceiA1 GLU 71 HB3 0.04 0.13 0.14 -0.04 1.99 2.26 7ceiA1 GLU 71 HG2 0.01 -0.01 -0.10 -0.04 2.34 2.19 7ceiA1 GLU 71 HG3 0.15 -0.04 0.08 -0.04 2.34 2.49 7ceiA1 ILE 72 H 0.11 0.45 -0.25 -0.55 8.25 8.01 7ceiA1 ILE 72 HA 0.23 0.04 0.47 -0.75 4.18 4.16 7ceiA1 ILE 72 HB 0.08 0.08 0.16 -0.04 1.89 2.17 7ceiA1 ILE 72 HG12 -0.05 -0.04 -0.00 -0.04 1.49 1.36 7ceiA1 ILE 72 HG13 0.07 -0.00 -0.01 -0.04 1.21 1.23 7ceiA1 ILE 72 HG23 -0.17 -0.00 -0.07 -0.04 0.93 0.65 7ceiA1 ILE 72 HD13 0.18 -0.02 -0.14 -0.04 0.88 0.85 7ceiA1 LYS 73 H 0.16 0.61 0.01 -0.55 8.42 8.64 7ceiA1 LYS 73 HA 0.08 0.02 0.43 -0.75 4.32 4.09 7ceiA1 LYS 73 HB2 0.12 0.13 0.27 -0.04 1.87 2.35 7ceiA1 LYS 73 HB3 0.09 -0.03 0.01 -0.04 1.79 1.82 7ceiA1 LYS 73 HG2 0.23 -0.05 0.09 -0.04 1.46 1.68 7ceiA1 LYS 73 HG3 0.41 0.03 0.07 -0.04 1.46 1.92 7ceiA1 LYS 73 HD2 0.08 -0.06 0.01 -0.04 1.69 1.68 7ceiA1 LYS 73 HD3 0.07 -0.00 -0.01 -0.04 1.68 1.70 7ceiA1 LYS 73 HE2 0.06 0.01 0.01 -0.04 2.99 3.02 7ceiA1 LYS 73 HE3 0.09 0.00 0.02 -0.04 2.99 3.06 7ceiA1 GLU 74 H 0.11 0.70 0.00 -0.55 8.60 8.87 7ceiA1 GLU 74 HA 0.05 -0.02 0.40 -0.75 4.29 3.97 7ceiA1 GLU 74 HB2 0.13 0.08 0.14 -0.04 2.09 2.41 7ceiA1 GLU 74 HB3 0.09 -0.03 -0.00 -0.04 1.99 2.01 7ceiA1 GLU 74 HG2 0.05 -0.05 0.05 -0.04 2.34 2.35 7ceiA1 GLU 74 HG3 0.07 0.13 0.09 -0.04 2.34 2.59 7ceiA1 TRP 75 H 0.32 0.56 -0.17 -0.55 7.97 8.12 7ceiA1 TRP 75 HA -0.02 0.03 0.47 -0.75 4.62 4.34 7ceiA1 TRP 75 HB2 0.07 -0.04 0.12 -0.04 3.23 3.34 7ceiA1 TRP 75 HB3 0.06 0.09 0.14 -0.04 3.23 3.48 7ceiA1 TRP 75 HD1 -0.12 -0.03 0.03 -0.04 7.22 7.05 7ceiA1 TRP 75 HE1 -0.20 -0.02 0.02 -0.04 10.20 9.96 7ceiA1 TRP 75 HE3 -0.08 0.08 -0.20 -0.04 7.59 7.34 7ceiA1 TRP 75 HZ2 -0.15 -0.03 0.03 -0.04 7.44 7.25 7ceiA1 TRP 75 HZ3 -0.11 0.18 -0.12 -0.04 7.13 7.04 7ceiA1 TRP 75 HH2 -0.10 0.09 -0.05 -0.04 7.19 7.09 7ceiA1 ARG 76 H 0.15 0.52 -0.21 -0.55 8.46 8.37 7ceiA1 ARG 76 HA -0.40 0.07 0.51 -0.75 4.34 3.77 7ceiA1 ARG 76 HB2 -0.01 0.06 0.21 -0.04 1.90 2.11 7ceiA1 ARG 76 HB3 -0.10 0.09 -0.09 -0.04 1.80 1.66 7ceiA1 ARG 76 HG2 0.11 -0.01 0.02 -0.04 1.67 1.75 7ceiA1 ARG 76 HG3 0.31 -0.00 0.06 -0.04 1.67 2.00 7ceiA1 ARG 76 HD2 -0.13 -0.04 0.03 -0.04 3.22 3.04 7ceiA1 ARG 76 HD3 -0.25 -0.13 -0.05 -0.04 3.22 2.74 7ceiA1 ALA 77 H -0.05 0.74 0.07 -0.55 8.40 8.61 7ceiA1 ALA 77 HA -0.10 0.07 0.51 -0.75 4.34 4.07 7ceiA1 ALA 77 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 7ceiA1 ALA 78 H -0.13 0.53 -0.16 -0.55 8.40 8.10 7ceiA1 ALA 78 HA -0.11 0.00 0.43 -0.75 4.34 3.91 7ceiA1 ALA 78 HB3 -0.11 -0.01 0.14 -0.04 1.41 1.39 7ceiA1 ASN 79 H -0.36 0.24 -0.83 -0.55 8.53 7.03 7ceiA1 ASN 79 HA -0.29 0.14 0.92 -0.75 4.76 4.77 7ceiA1 ASN 79 HB2 -1.02 0.22 0.12 -0.04 2.88 2.15 7ceiA1 ASN 79 HB3 -0.58 -0.06 0.12 -0.04 2.79 2.23 7ceiA1 ASN 79 HD21 -0.63 -0.13 -0.04 -0.04 7.03 6.19 7ceiA1 ASN 79 HD22 -1.22 0.35 -0.04 -0.04 7.74 6.79 7ceiA1 GLY 80 H -0.19 0.36 -0.13 -0.55 8.43 7.92 7ceiA1 GLY 80 HA2 -0.11 -0.01 0.33 -0.51 4.01 3.72 7ceiA1 GLY 80 HA3 -0.12 -0.01 0.43 -0.51 4.01 3.80 7ceiA1 LYS 81 H -0.19 0.62 0.09 -0.55 8.42 8.39 7ceiA1 LYS 81 HA -0.10 0.15 0.89 -0.75 4.32 4.50 7ceiA1 LYS 81 HB2 -0.20 -0.02 0.09 -0.04 1.87 1.70 7ceiA1 LYS 81 HB3 -0.10 0.02 0.03 -0.04 1.79 1.70 7ceiA1 LYS 81 HG2 -0.21 0.10 -0.40 -0.04 1.46 0.90 7ceiA1 LYS 81 HG3 -0.37 -0.01 -0.06 -0.04 1.46 0.97 7ceiA1 LYS 81 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.60 7ceiA1 LYS 81 HD3 -0.08 -0.02 0.01 -0.04 1.68 1.56 7ceiA1 LYS 81 HE2 -0.13 0.02 -0.02 -0.04 2.99 2.82 7ceiA1 LYS 81 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 7ceiA1 PRO 82 HA -0.05 -0.03 0.38 -0.51 4.44 4.22 7ceiA1 PRO 82 HB2 -0.04 0.05 -0.03 -0.04 2.28 2.21 7ceiA1 PRO 82 HB3 -0.03 -0.02 0.09 -0.04 2.02 2.02 7ceiA1 PRO 82 HG2 -0.05 0.01 0.08 -0.04 2.03 2.04 7ceiA1 PRO 82 HG3 -0.03 0.01 0.08 -0.04 2.03 2.04 7ceiA1 PRO 82 HD2 -0.06 0.12 0.25 -0.04 3.68 3.94 7ceiA1 PRO 82 HD3 -0.05 0.14 0.17 -0.04 3.65 3.87 7ceiA1 GLY 83 H -0.04 0.02 0.08 -0.55 8.43 7.94 7ceiA1 GLY 83 HA2 -0.19 0.21 0.64 -0.51 4.01 4.16 7ceiA1 GLY 83 HA3 -0.05 -0.04 0.37 -0.51 4.01 3.78 7ceiA1 PHE 84 H 0.10 0.02 0.11 -0.55 8.34 8.03 7ceiA1 PHE 84 HA 0.03 0.36 0.58 -0.75 4.62 4.84 7ceiA1 PHE 84 HB2 -0.00 -0.10 0.11 -0.04 3.15 3.12 7ceiA1 PHE 84 HB3 0.04 0.01 0.01 -0.04 3.06 3.08 7ceiA1 PHE 84 HD2 -0.00 0.07 -0.06 -0.04 7.28 7.25 7ceiA1 PHE 84 HE2 -0.54 -0.01 -0.00 -0.04 7.38 6.79 7ceiA1 PHE 84 HZ -0.97 -0.02 -0.01 -0.04 7.32 6.28 7ceiA1 LYS 85 H 0.23 0.61 0.10 -0.55 8.42 8.81 7ceiA1 LYS 85 HA 0.07 0.03 0.35 -0.75 4.32 4.02 7ceiA1 LYS 85 HB2 0.12 -0.02 -0.68 -0.04 1.87 1.24 7ceiA1 LYS 85 HB3 0.10 -0.14 -0.41 -0.04 1.79 1.30 7ceiA1 LYS 85 HG2 0.04 -0.02 0.12 -0.04 1.46 1.56 7ceiA1 LYS 85 HG3 0.04 0.05 0.09 -0.04 1.46 1.60 7ceiA1 LYS 85 HD2 0.05 -0.09 -0.13 -0.04 1.69 1.48 7ceiA1 LYS 85 HD3 0.03 -0.08 0.04 -0.04 1.68 1.63 7ceiA1 LYS 85 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.88 7ceiA1 LYS 85 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 7ceiA1 GLN 86 H 0.05 0.04 0.13 -0.55 8.47 8.15 7ceiA1 GLN 86 HA 0.06 0.19 0.66 -0.75 4.36 4.51 7ceiA1 GLN 86 HB2 0.03 -0.05 0.17 -0.04 2.15 2.26 7ceiA1 GLN 86 HB3 0.03 -0.01 -0.04 -0.04 2.02 1.96 7ceiA1 GLN 86 HG2 0.03 0.02 0.02 -0.04 2.40 2.43 7ceiA1 GLN 86 HG3 0.02 -0.02 0.01 -0.04 2.39 2.37 7ceiA1 GLN 86 HE21 0.06 -0.04 -0.02 -0.04 6.97 6.93 7ceiA1 GLN 86 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.65 7ceiA1 GLY 87 H 0.03 0.01 -0.01 -0.55 8.43 7.92 7ceiA1 GLY 87 HA2 0.02 0.10 0.16 -0.51 4.01 3.78 7ceiA1 GLY 87 HA3 0.03 0.06 0.17 -0.51 4.01 3.75