============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 6 0.900 -3.802 31.710 46.504 -99.200 -91.000 PHE 16 1.000 -21.212 28.960 39.009 -99.200 -91.000 HIS 19 0.900 -15.541 18.231 33.575 -99.200 -91.000 PHE 20 1.000 -18.068 28.446 35.550 -99.200 -91.000 HIS 31 0.900 -6.070 27.502 47.836 -99.200 -91.000 HIS 43 0.900 -3.295 23.531 29.973 -99.200 -91.000 PHE 45 1.000 -0.944 26.333 35.793 -99.200 -91.000 TYR 60 0.840 9.773 20.337 30.456 -99.200 -91.000 TYR 66 0.840 3.963 22.280 23.838 -99.200 -91.000 PHE 69 1.000 11.261 28.152 28.807 -99.200 -91.000 PHE 80 1.000 -11.340 32.475 33.032 -99.200 -91.000 TYR 105 0.840 -13.908 37.312 50.364 -99.200 -91.000 HIS 107 0.900 -14.816 48.185 50.377 -99.200 -91.000 HIS 108 0.900 -18.356 41.294 53.429 -99.200 -91.000 HIS 112 0.900 -16.996 40.866 58.184 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rmdA1 ASN 1 HA -0.01 0.04 0.16 -0.75 4.76 4.20 1rmdA1 ASN 1 HB2 0.04 -0.16 0.16 -0.04 2.88 2.88 1rmdA1 ASN 1 HB3 0.02 0.10 0.09 -0.04 2.79 2.96 1rmdA1 ASN 1 HD21 0.05 0.07 0.00 -0.04 7.03 7.10 1rmdA1 ASN 1 HD22 0.05 0.06 0.02 -0.04 7.74 7.82 1rmdA1 CYS 2 H 0.00 0.18 0.10 -0.55 8.50 8.24 1rmdA1 CYS 2 HA -0.24 0.16 0.55 -0.75 4.58 4.30 1rmdA1 CYS 2 HB2 -0.95 -0.01 0.12 -0.04 2.97 2.09 1rmdA1 CYS 2 HB3 -0.14 0.04 0.09 -0.04 2.97 2.91 1rmdA1 SER 3 H 0.02 0.11 -0.47 -0.55 8.46 7.58 1rmdA1 SER 3 HA -0.29 0.10 0.44 -0.75 4.49 3.98 1rmdA1 SER 3 HB2 0.15 -0.05 0.04 -0.04 3.95 4.06 1rmdA1 SER 3 HB3 0.04 0.09 -0.08 -0.04 3.93 3.94 1rmdA1 LYS 4 H -0.07 0.33 -0.36 -0.55 8.42 7.77 1rmdA1 LYS 4 HA -0.03 0.10 0.48 -0.75 4.32 4.11 1rmdA1 LYS 4 HB2 -0.05 0.12 0.06 -0.04 1.87 1.96 1rmdA1 LYS 4 HB3 -0.03 -0.02 0.01 -0.04 1.79 1.70 1rmdA1 LYS 4 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 1rmdA1 LYS 4 HG3 -0.02 0.02 0.03 -0.04 1.46 1.45 1rmdA1 LYS 4 HD2 -0.02 0.08 0.04 -0.04 1.69 1.75 1rmdA1 LYS 4 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.60 1rmdA1 LYS 4 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1rmdA1 LYS 4 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1rmdA1 ILE 5 H -0.17 0.11 -0.43 -0.55 8.25 7.20 1rmdA1 ILE 5 HA -0.01 0.22 0.90 -0.75 4.18 4.54 1rmdA1 ILE 5 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 1rmdA1 ILE 5 HG12 -0.21 -0.05 0.07 -0.04 1.49 1.26 1rmdA1 ILE 5 HG13 -0.65 0.18 0.06 -0.04 1.21 0.76 1rmdA1 ILE 5 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 1rmdA1 ILE 5 HD13 -0.14 -0.03 -0.01 -0.04 0.88 0.65 1rmdA1 HIS 6 H -0.19 0.25 0.08 -0.55 8.41 8.01 1rmdA1 HIS 6 HA -0.11 0.15 0.93 -0.75 4.63 4.86 1rmdA1 HIS 6 HB2 -0.77 0.02 -0.00 -0.04 3.26 2.47 1rmdA1 HIS 6 HB3 -0.32 -0.01 0.01 -0.04 3.20 2.84 1rmdA1 HIS 6 HD2 -0.03 0.25 -0.37 -0.04 6.97 6.78 1rmdA1 HIS 6 HE1 0.08 -0.13 0.02 -0.04 7.75 7.68 1rmdA1 LEU 7 H -0.05 0.16 0.15 -0.55 8.37 8.09 1rmdA1 LEU 7 HA -0.05 0.20 0.84 -0.75 4.35 4.58 1rmdA1 LEU 7 HB2 -0.12 -0.00 0.11 -0.04 1.64 1.58 1rmdA1 LEU 7 HB3 -0.11 0.01 -0.06 -0.04 1.64 1.45 1rmdA1 LEU 7 HG -0.19 0.03 0.01 -0.04 1.64 1.45 1rmdA1 LEU 7 HD13 -0.03 0.03 -0.12 -0.04 0.93 0.77 1rmdA1 LEU 7 HD23 -0.78 -0.00 -0.06 -0.04 0.89 0.00 1rmdA1 SER 8 H 0.02 0.21 0.17 -0.55 8.46 8.31 1rmdA1 SER 8 HA 0.20 0.11 0.63 -0.75 4.49 4.68 1rmdA1 SER 8 HB2 0.12 0.10 0.10 -0.04 3.95 4.23 1rmdA1 SER 8 HB3 0.05 0.05 0.14 -0.04 3.93 4.14 1rmdA1 THR 9 H 0.06 0.27 0.18 -0.55 8.28 8.25 1rmdA1 THR 9 HA 0.03 0.10 0.33 -0.75 4.39 4.09 1rmdA1 THR 9 HB 0.04 0.01 0.10 -0.04 4.32 4.43 1rmdA1 THR 9 HG23 0.01 0.03 -0.04 -0.04 1.22 1.19 1rmdA1 LYS 10 H 0.04 0.02 -0.45 -0.55 8.42 7.46 1rmdA1 LYS 10 HA 0.03 0.16 0.43 -0.75 4.32 4.19 1rmdA1 LYS 10 HB2 0.02 0.05 0.11 -0.04 1.87 2.01 1rmdA1 LYS 10 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1rmdA1 LYS 10 HG2 0.03 -0.09 -0.07 -0.04 1.46 1.29 1rmdA1 LYS 10 HG3 0.03 0.07 -0.14 -0.04 1.46 1.38 1rmdA1 LYS 10 HD2 0.02 0.02 -0.01 -0.04 1.69 1.68 1rmdA1 LYS 10 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 1rmdA1 LYS 10 HE2 0.04 -0.04 -0.01 -0.04 2.99 2.94 1rmdA1 LYS 10 HE3 0.03 0.04 -0.02 -0.04 2.99 2.99 1rmdA1 LEU 11 H 0.02 0.41 -0.43 -0.55 8.37 7.82 1rmdA1 LEU 11 HA 0.02 0.18 0.58 -0.75 4.35 4.37 1rmdA1 LEU 11 HB2 -0.04 0.05 0.03 -0.04 1.64 1.64 1rmdA1 LEU 11 HB3 -0.01 0.03 0.10 -0.04 1.64 1.71 1rmdA1 LEU 11 HG 0.01 -0.12 0.03 -0.04 1.64 1.53 1rmdA1 LEU 11 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1rmdA1 LEU 11 HD23 0.03 0.07 -0.05 -0.04 0.89 0.90 1rmdA1 LEU 12 H 0.03 0.36 -0.37 -0.55 8.37 7.84 1rmdA1 LEU 12 HA 0.04 0.07 0.55 -0.75 4.35 4.26 1rmdA1 LEU 12 HB2 0.07 0.13 0.15 -0.04 1.64 1.96 1rmdA1 LEU 12 HB3 0.11 -0.03 0.02 -0.04 1.64 1.71 1rmdA1 LEU 12 HG 0.06 -0.05 0.09 -0.04 1.64 1.70 1rmdA1 LEU 12 HD13 0.20 -0.01 0.06 -0.04 0.93 1.14 1rmdA1 LEU 12 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.97 1rmdA1 ALA 13 H 0.01 0.58 0.26 -0.55 8.40 8.71 1rmdA1 ALA 13 HA -0.02 0.10 0.34 -0.75 4.34 4.01 1rmdA1 ALA 13 HB3 -0.02 -0.05 -0.07 -0.04 1.41 1.24 1rmdA1 VAL 14 H -0.13 0.04 -0.01 -0.55 8.24 7.60 1rmdA1 VAL 14 HA -0.23 0.12 0.56 -0.75 4.13 3.83 1rmdA1 VAL 14 HB -1.13 -0.03 0.03 -0.04 2.12 0.94 1rmdA1 VAL 14 HG13 -0.72 -0.00 -0.20 -0.04 0.97 0.01 1rmdA1 VAL 14 HG23 -0.19 -0.00 0.00 -0.04 0.95 0.72 1rmdA1 ASP 15 H -0.21 0.13 0.08 -0.55 8.40 7.85 1rmdA1 ASP 15 HA -0.06 0.18 0.59 -0.75 4.63 4.59 1rmdA1 ASP 15 HB2 -0.06 0.06 0.08 -0.04 2.71 2.75 1rmdA1 ASP 15 HB3 -0.08 -0.06 0.21 -0.04 2.70 2.73 1rmdA1 PHE 16 H 0.05 0.31 -0.02 -0.55 8.34 8.12 1rmdA1 PHE 16 HA 0.02 0.08 0.37 -0.75 4.62 4.33 1rmdA1 PHE 16 HB2 0.21 0.02 0.02 -0.04 3.15 3.35 1rmdA1 PHE 16 HB3 0.32 -0.01 0.04 -0.04 3.06 3.36 1rmdA1 PHE 16 HD2 0.01 0.04 -0.01 -0.04 7.28 7.28 1rmdA1 PHE 16 HE2 -0.02 -0.01 -0.00 -0.04 7.38 7.30 1rmdA1 PHE 16 HZ 0.02 -0.01 -0.00 -0.04 7.32 7.29 1rmdA1 PRO 17 HA 0.06 0.12 0.47 -0.51 4.44 4.59 1rmdA1 PRO 17 HB2 0.13 -0.16 0.07 -0.04 2.28 2.29 1rmdA1 PRO 17 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 1rmdA1 PRO 17 HG2 0.06 0.05 0.09 -0.04 2.03 2.19 1rmdA1 PRO 17 HG3 0.06 0.12 0.09 -0.04 2.03 2.26 1rmdA1 PRO 17 HD2 0.18 0.05 0.20 -0.04 3.68 4.07 1rmdA1 PRO 17 HD3 0.20 0.20 0.19 -0.04 3.65 4.20 1rmdA1 ALA 18 H -0.03 0.18 0.17 -0.55 8.40 8.18 1rmdA1 ALA 18 HA 0.05 0.16 0.33 -0.75 4.34 4.12 1rmdA1 ALA 18 HB3 -0.10 0.03 0.09 -0.04 1.41 1.40 1rmdA1 HIS 19 H -0.06 0.09 -0.13 -0.55 8.41 7.77 1rmdA1 HIS 19 HA 0.02 0.15 0.49 -0.75 4.63 4.54 1rmdA1 HIS 19 HB2 0.06 -0.02 0.07 -0.04 3.26 3.33 1rmdA1 HIS 19 HB3 0.03 0.06 0.05 -0.04 3.20 3.30 1rmdA1 HIS 19 HD2 0.03 0.01 0.01 -0.04 6.97 6.98 1rmdA1 HIS 19 HE1 0.01 0.04 -0.03 -0.04 7.75 7.73 1rmdA1 PHE 20 H 0.24 0.14 -0.32 -0.55 8.34 7.85 1rmdA1 PHE 20 HA 0.01 0.09 0.36 -0.75 4.62 4.32 1rmdA1 PHE 20 HB2 -0.02 -0.03 0.05 -0.04 3.15 3.11 1rmdA1 PHE 20 HB3 -0.01 0.14 0.07 -0.04 3.06 3.22 1rmdA1 PHE 20 HD2 -0.27 0.00 -0.08 -0.04 7.28 6.89 1rmdA1 PHE 20 HE2 -0.85 0.01 -0.05 -0.04 7.38 6.44 1rmdA1 PHE 20 HZ -0.40 0.03 -0.07 -0.04 7.32 6.83 1rmdA1 VAL 21 H 0.13 0.41 -0.20 -0.55 8.24 8.03 1rmdA1 VAL 21 HA -0.12 0.03 0.33 -0.75 4.13 3.61 1rmdA1 VAL 21 HB 0.05 0.11 0.06 -0.04 2.12 2.30 1rmdA1 VAL 21 HG13 0.03 -0.00 -0.16 -0.04 0.97 0.79 1rmdA1 VAL 21 HG23 0.20 0.05 -0.09 -0.04 0.95 1.07 1rmdA1 LYS 22 H 0.01 0.38 -0.38 -0.55 8.42 7.88 1rmdA1 LYS 22 HA -0.03 0.04 0.40 -0.75 4.32 3.97 1rmdA1 LYS 22 HB2 0.05 0.03 0.11 -0.04 1.87 2.02 1rmdA1 LYS 22 HB3 0.06 0.13 0.16 -0.04 1.79 2.10 1rmdA1 LYS 22 HG2 -0.03 -0.01 0.01 -0.04 1.46 1.39 1rmdA1 LYS 22 HG3 0.02 -0.03 0.00 -0.04 1.46 1.42 1rmdA1 LYS 22 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.61 1rmdA1 LYS 22 HD3 -0.03 0.04 -0.20 -0.04 1.68 1.44 1rmdA1 LYS 22 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.85 1rmdA1 LYS 22 HE3 -0.06 -0.01 -0.04 -0.04 2.99 2.84 1rmdA1 SER 23 H -0.11 0.31 -0.30 -0.55 8.46 7.81 1rmdA1 SER 23 HA -0.10 0.02 0.38 -0.75 4.49 4.04 1rmdA1 SER 23 HB2 -0.05 -0.08 0.09 -0.04 3.95 3.86 1rmdA1 SER 23 HB3 -0.05 0.03 0.14 -0.04 3.93 4.01 1rmdA1 ILE 24 H -0.27 0.35 -0.34 -0.55 8.25 7.44 1rmdA1 ILE 24 HA 0.09 0.14 0.90 -0.75 4.18 4.56 1rmdA1 ILE 24 HB -0.17 -0.08 0.18 -0.04 1.89 1.79 1rmdA1 ILE 24 HG12 -0.45 -0.08 -0.00 -0.04 1.49 0.92 1rmdA1 ILE 24 HG13 -0.51 0.19 0.09 -0.04 1.21 0.94 1rmdA1 ILE 24 HG23 -0.41 -0.01 -0.10 -0.04 0.93 0.37 1rmdA1 ILE 24 HD13 -0.10 0.00 -0.13 -0.04 0.88 0.61 1rmdA1 SER 25 H -0.09 0.41 -0.43 -0.55 8.46 7.80 1rmdA1 SER 25 HA -0.04 0.12 0.89 -0.75 4.49 4.70 1rmdA1 SER 25 HB2 -0.05 0.06 0.01 -0.04 3.95 3.92 1rmdA1 SER 25 HB3 -0.03 -0.01 -0.12 -0.04 3.93 3.73 1rmdA1 CYS 26 H -0.02 0.60 0.05 -0.55 8.50 8.59 1rmdA1 CYS 26 HA -0.09 0.10 0.48 -0.75 4.58 4.33 1rmdA1 CYS 26 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 1rmdA1 CYS 26 HB3 0.04 0.00 0.13 -0.04 2.97 3.10 1rmdA1 GLN 27 H -0.34 0.53 0.33 -0.55 8.47 8.45 1rmdA1 GLN 27 HA -0.05 0.17 0.33 -0.75 4.36 4.05 1rmdA1 GLN 27 HB2 -0.51 -0.04 0.13 -0.04 2.15 1.70 1rmdA1 GLN 27 HB3 -0.03 0.00 0.13 -0.04 2.02 2.08 1rmdA1 GLN 27 HG2 -0.38 0.14 0.20 -0.04 2.40 2.32 1rmdA1 GLN 27 HG3 -0.26 -0.09 0.09 -0.04 2.39 2.09 1rmdA1 GLN 27 HE21 -0.08 0.03 -0.05 -0.04 6.97 6.82 1rmdA1 GLN 27 HE22 -0.15 0.35 -0.08 -0.04 7.69 7.78 1rmdA1 ILE 28 H 0.21 -0.18 -0.47 -0.55 8.25 7.27 1rmdA1 ILE 28 HA 0.11 0.28 0.79 -0.75 4.18 4.60 1rmdA1 ILE 28 HB 0.19 -0.23 0.12 -0.04 1.89 1.93 1rmdA1 ILE 28 HG12 0.03 0.12 -0.03 -0.04 1.49 1.57 1rmdA1 ILE 28 HG13 0.29 -0.07 -0.19 -0.04 1.21 1.20 1rmdA1 ILE 28 HG23 0.05 0.04 -0.11 -0.04 0.93 0.86 1rmdA1 ILE 28 HD13 -0.15 0.00 -0.17 -0.04 0.88 0.52 1rmdA1 CYS 29 H 0.10 -0.08 0.07 -0.55 8.50 8.04 1rmdA1 CYS 29 HA -0.02 0.23 0.48 -0.75 4.58 4.52 1rmdA1 CYS 29 HB2 0.10 0.04 0.10 -0.04 2.97 3.17 1rmdA1 CYS 29 HB3 0.15 -0.03 0.09 -0.04 2.97 3.14 1rmdA1 GLU 30 H -0.01 0.40 -0.16 -0.55 8.60 8.29 1rmdA1 GLU 30 HA -0.04 0.18 0.28 -0.75 4.29 3.95 1rmdA1 GLU 30 HB2 -0.14 0.21 -0.10 -0.04 2.09 2.02 1rmdA1 GLU 30 HB3 -0.07 -0.08 0.14 -0.04 1.99 1.94 1rmdA1 GLU 30 HG2 -0.03 0.01 -0.06 -0.04 2.34 2.21 1rmdA1 GLU 30 HG3 -0.04 0.08 -0.32 -0.04 2.34 2.03 1rmdA1 HIS 31 H -0.00 -0.12 -0.46 -0.55 8.41 7.28 1rmdA1 HIS 31 HA 0.01 0.08 0.61 -0.75 4.63 4.58 1rmdA1 HIS 31 HB2 0.03 -0.14 -0.07 -0.04 3.26 3.04 1rmdA1 HIS 31 HB3 0.04 0.19 0.04 -0.04 3.20 3.43 1rmdA1 HIS 31 HD2 0.05 -0.05 -0.21 -0.04 6.97 6.71 1rmdA1 HIS 31 HE1 0.05 -0.16 -0.20 -0.04 7.75 7.40 1rmdA1 ILE 32 H 0.07 0.63 0.21 -0.55 8.25 8.61 1rmdA1 ILE 32 HA -0.02 0.17 0.56 -0.75 4.18 4.13 1rmdA1 ILE 32 HB -0.05 -0.08 0.09 -0.04 1.89 1.80 1rmdA1 ILE 32 HG12 -0.01 0.03 -0.05 -0.04 1.49 1.42 1rmdA1 ILE 32 HG13 0.00 -0.01 -0.24 -0.04 1.21 0.92 1rmdA1 ILE 32 HG23 -0.06 0.05 -0.02 -0.04 0.93 0.86 1rmdA1 ILE 32 HD13 -0.05 -0.01 -0.13 -0.04 0.88 0.65 1rmdA1 LEU 33 H -0.04 0.59 0.23 -0.55 8.37 8.60 1rmdA1 LEU 33 HA -0.07 -0.17 0.23 -0.75 4.35 3.58 1rmdA1 LEU 33 HB2 0.00 0.06 0.00 -0.04 1.64 1.67 1rmdA1 LEU 33 HB3 0.00 -0.08 -0.24 -0.04 1.64 1.29 1rmdA1 LEU 33 HG -0.03 0.04 -0.61 -0.04 1.64 1.00 1rmdA1 LEU 33 HD13 0.09 0.03 -0.16 -0.04 0.93 0.85 1rmdA1 LEU 33 HD23 -0.05 -0.04 -0.37 -0.04 0.89 0.39 1rmdA1 ALA 34 H -0.17 0.04 0.09 -0.55 8.40 7.81 1rmdA1 ALA 34 HA -0.07 0.21 0.89 -0.75 4.34 4.61 1rmdA1 ALA 34 HB3 -0.26 0.01 0.10 -0.04 1.41 1.22 1rmdA1 ASP 35 H 0.00 0.22 0.06 -0.55 8.40 8.13 1rmdA1 ASP 35 HA 0.03 0.09 0.35 -0.75 4.63 4.34 1rmdA1 ASP 35 HB2 0.04 0.01 -0.06 -0.04 2.71 2.65 1rmdA1 ASP 35 HB3 0.04 -0.05 0.29 -0.04 2.70 2.94 1rmdA1 PRO 36 HA 0.05 0.10 0.37 -0.51 4.44 4.46 1rmdA1 PRO 36 HB2 0.07 0.06 -0.09 -0.04 2.28 2.28 1rmdA1 PRO 36 HB3 0.06 -0.02 -0.10 -0.04 2.02 1.92 1rmdA1 PRO 36 HG2 0.08 0.05 0.06 -0.04 2.03 2.18 1rmdA1 PRO 36 HG3 0.10 0.06 -0.02 -0.04 2.03 2.13 1rmdA1 PRO 36 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 1rmdA1 PRO 36 HD3 0.02 0.12 -0.14 -0.04 3.65 3.61 1rmdA1 VAL 37 H 0.07 0.43 0.36 -0.55 8.24 8.56 1rmdA1 VAL 37 HA 0.05 0.33 0.86 -0.75 4.13 4.62 1rmdA1 VAL 37 HB 0.07 0.01 -0.04 -0.04 2.12 2.12 1rmdA1 VAL 37 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1rmdA1 VAL 37 HG23 0.12 -0.02 -0.09 -0.04 0.95 0.92 1rmdA1 GLU 38 H 0.04 0.67 0.13 -0.55 8.60 8.89 1rmdA1 GLU 38 HA 0.03 0.30 0.95 -0.75 4.29 4.81 1rmdA1 GLU 38 HB2 -0.05 -0.07 -0.22 -0.04 2.09 1.71 1rmdA1 GLU 38 HB3 -0.01 0.00 -0.13 -0.04 1.99 1.82 1rmdA1 GLU 38 HG2 -0.03 0.23 -0.18 -0.04 2.34 2.32 1rmdA1 GLU 38 HG3 -0.08 -0.03 -0.18 -0.04 2.34 2.00 1rmdA1 THR 39 H 0.12 0.47 0.23 -0.55 8.28 8.55 1rmdA1 THR 39 HA 0.10 0.16 0.47 -0.75 4.39 4.36 1rmdA1 THR 39 HB 0.15 -0.03 0.08 -0.04 4.32 4.48 1rmdA1 THR 39 HG23 0.28 0.06 -0.06 -0.04 1.22 1.46 1rmdA1 SER 40 H 0.09 0.16 0.14 -0.55 8.46 8.30 1rmdA1 SER 40 HA 0.04 0.14 0.39 -0.75 4.49 4.31 1rmdA1 SER 40 HB2 0.15 0.01 0.14 -0.04 3.95 4.20 1rmdA1 SER 40 HB3 0.10 0.04 0.10 -0.04 3.93 4.13 1rmdA1 CYS 41 H 0.10 -0.01 -0.33 -0.55 8.50 7.71 1rmdA1 CYS 41 HA -0.08 0.20 0.40 -0.75 4.58 4.34 1rmdA1 CYS 41 HB2 -0.03 0.05 0.12 -0.04 2.97 3.07 1rmdA1 CYS 41 HB3 0.04 0.05 0.02 -0.04 2.97 3.04 1rmdA1 LYS 42 H -0.07 0.57 -0.64 -0.55 8.42 7.73 1rmdA1 LYS 42 HA -0.13 0.07 0.24 -0.75 4.32 3.75 1rmdA1 LYS 42 HB2 -0.30 0.15 0.06 -0.04 1.87 1.74 1rmdA1 LYS 42 HB3 -0.19 -0.06 0.17 -0.04 1.79 1.66 1rmdA1 LYS 42 HG2 -0.12 0.09 -0.22 -0.04 1.46 1.16 1rmdA1 LYS 42 HG3 -0.13 -0.01 -0.11 -0.04 1.46 1.16 1rmdA1 LYS 42 HD2 -0.10 -0.06 0.01 -0.04 1.69 1.50 1rmdA1 LYS 42 HD3 -0.08 0.03 0.01 -0.04 1.68 1.59 1rmdA1 LYS 42 HE2 -0.05 -0.06 0.01 -0.04 2.99 2.85 1rmdA1 LYS 42 HE3 -0.05 0.09 0.02 -0.04 2.99 3.01 1rmdA1 HIS 43 H -0.02 -0.04 -0.19 -0.55 8.41 7.61 1rmdA1 HIS 43 HA -0.17 0.25 0.93 -0.75 4.63 4.89 1rmdA1 HIS 43 HB2 0.15 -0.14 -0.01 -0.04 3.26 3.22 1rmdA1 HIS 43 HB3 -0.16 0.04 0.02 -0.04 3.20 3.05 1rmdA1 HIS 43 HD2 -0.10 0.06 0.00 -0.04 6.97 6.88 1rmdA1 HIS 43 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 1rmdA1 LEU 44 H -0.33 0.22 0.19 -0.55 8.37 7.91 1rmdA1 LEU 44 HA -0.17 0.37 1.11 -0.75 4.35 4.90 1rmdA1 LEU 44 HB2 -0.25 0.13 0.10 -0.04 1.64 1.57 1rmdA1 LEU 44 HB3 -0.15 -0.05 -0.02 -0.04 1.64 1.37 1rmdA1 LEU 44 HG -0.29 0.00 -0.13 -0.04 1.64 1.18 1rmdA1 LEU 44 HD13 -0.51 0.04 -0.03 -0.04 0.93 0.39 1rmdA1 LEU 44 HD23 -0.17 0.00 -0.30 -0.04 0.89 0.38 1rmdA1 PHE 45 H 0.03 0.55 0.33 -0.55 8.34 8.70 1rmdA1 PHE 45 HA 0.01 -0.07 0.68 -0.75 4.62 4.48 1rmdA1 PHE 45 HB2 0.02 0.06 -0.08 -0.04 3.15 3.10 1rmdA1 PHE 45 HB3 0.02 -0.10 0.06 -0.04 3.06 3.00 1rmdA1 PHE 45 HD2 0.01 -0.05 -0.12 -0.04 7.28 7.08 1rmdA1 PHE 45 HE2 0.02 0.03 -0.20 -0.04 7.38 7.19 1rmdA1 PHE 45 HZ -0.04 -0.16 -0.07 -0.04 7.32 7.01 1rmdA1 CYS 46 H 0.14 0.00 0.17 -0.55 8.50 8.26 1rmdA1 CYS 46 HA 0.04 0.24 0.29 -0.75 4.58 4.40 1rmdA1 CYS 46 HB2 0.14 -0.30 0.15 -0.04 2.97 2.91 1rmdA1 CYS 46 HB3 0.03 0.34 0.22 -0.04 2.97 3.51 1rmdA1 ARG 47 H 0.06 0.79 0.35 -0.55 8.46 9.11 1rmdA1 ARG 47 HA 0.07 0.03 0.37 -0.75 4.34 4.06 1rmdA1 ARG 47 HB2 0.05 0.15 0.15 -0.04 1.90 2.21 1rmdA1 ARG 47 HB3 0.06 -0.03 0.20 -0.04 1.80 1.99 1rmdA1 ARG 47 HG2 0.04 0.01 -0.03 -0.04 1.67 1.64 1rmdA1 ARG 47 HG3 0.04 -0.06 -0.28 -0.04 1.67 1.33 1rmdA1 ARG 47 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.20 1rmdA1 ARG 47 HD3 0.04 -0.05 0.04 -0.04 3.22 3.21 1rmdA1 ILE 48 H 0.09 0.12 -0.22 -0.55 8.25 7.69 1rmdA1 ILE 48 HA 0.05 0.15 0.50 -0.75 4.18 4.13 1rmdA1 ILE 48 HB 0.05 0.03 0.03 -0.04 1.89 1.96 1rmdA1 ILE 48 HG12 0.17 -0.04 0.03 -0.04 1.49 1.61 1rmdA1 ILE 48 HG13 0.13 -0.01 -0.19 -0.04 1.21 1.10 1rmdA1 ILE 48 HG23 0.06 0.02 -0.00 -0.04 0.93 0.97 1rmdA1 ILE 48 HD13 0.05 0.02 -0.03 -0.04 0.88 0.88 1rmdA1 CYS 49 H 0.12 0.16 -0.16 -0.55 8.50 8.07 1rmdA1 CYS 49 HA 0.06 0.11 0.41 -0.75 4.58 4.41 1rmdA1 CYS 49 HB2 0.16 -0.03 0.18 -0.04 2.97 3.24 1rmdA1 CYS 49 HB3 0.11 0.00 0.08 -0.04 2.97 3.12 1rmdA1 ILE 50 H 0.06 0.45 -0.19 -0.55 8.25 8.02 1rmdA1 ILE 50 HA -0.22 0.07 0.35 -0.75 4.18 3.62 1rmdA1 ILE 50 HB -0.10 -0.07 -0.04 -0.04 1.89 1.63 1rmdA1 ILE 50 HG12 -0.16 0.00 -0.14 -0.04 1.49 1.14 1rmdA1 ILE 50 HG13 -0.16 0.03 -0.25 -0.04 1.21 0.79 1rmdA1 ILE 50 HG23 0.05 0.07 -0.07 -0.04 0.93 0.94 1rmdA1 ILE 50 HD13 -0.73 -0.01 -0.03 -0.04 0.88 0.06 1rmdA1 LEU 51 H -0.00 0.40 -0.13 -0.55 8.37 8.09 1rmdA1 LEU 51 HA -0.04 0.02 0.27 -0.75 4.35 3.85 1rmdA1 LEU 51 HB2 0.01 0.08 0.14 -0.04 1.64 1.84 1rmdA1 LEU 51 HB3 -0.00 -0.02 0.03 -0.04 1.64 1.61 1rmdA1 LEU 51 HG 0.01 0.08 0.12 -0.04 1.64 1.81 1rmdA1 LEU 51 HD13 0.02 -0.00 0.00 -0.04 0.93 0.91 1rmdA1 LEU 51 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1rmdA1 ARG 52 H -0.01 0.37 -0.37 -0.55 8.46 7.90 1rmdA1 ARG 52 HA -0.02 0.05 0.53 -0.75 4.34 4.15 1rmdA1 ARG 52 HB2 0.00 0.02 0.12 -0.04 1.90 2.00 1rmdA1 ARG 52 HB3 -0.00 0.11 0.15 -0.04 1.80 2.01 1rmdA1 ARG 52 HG2 -0.01 -0.06 0.09 -0.04 1.67 1.65 1rmdA1 ARG 52 HG3 -0.00 -0.01 0.02 -0.04 1.67 1.65 1rmdA1 ARG 52 HD2 -0.02 -0.03 -0.38 -0.04 3.22 2.74 1rmdA1 ARG 52 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.12 1rmdA1 CYS 53 H -0.06 0.39 -0.10 -0.55 8.50 8.18 1rmdA1 CYS 53 HA -0.05 0.00 0.39 -0.75 4.58 4.17 1rmdA1 CYS 53 HB2 -0.15 0.06 0.19 -0.04 2.97 3.03 1rmdA1 CYS 53 HB3 -0.12 0.05 -0.04 -0.04 2.97 2.82 1rmdA1 LEU 54 H -0.09 0.41 -0.23 -0.55 8.37 7.91 1rmdA1 LEU 54 HA -0.14 0.41 0.57 -0.75 4.35 4.43 1rmdA1 LEU 54 HB2 -0.08 0.05 0.07 -0.04 1.64 1.64 1rmdA1 LEU 54 HB3 -0.13 -0.06 0.03 -0.04 1.64 1.44 1rmdA1 LEU 54 HG -0.15 0.18 -0.07 -0.04 1.64 1.56 1rmdA1 LEU 54 HD13 -0.09 -0.06 -0.24 -0.04 0.93 0.50 1rmdA1 LEU 54 HD23 -0.21 0.06 -0.07 -0.04 0.89 0.63 1rmdA1 LYS 55 H -0.05 0.26 -0.37 -0.55 8.42 7.70 1rmdA1 LYS 55 HA -0.04 0.05 0.52 -0.75 4.32 4.10 1rmdA1 LYS 55 HB2 -0.02 0.11 0.20 -0.04 1.87 2.12 1rmdA1 LYS 55 HB3 -0.02 -0.05 0.28 -0.04 1.79 1.96 1rmdA1 LYS 55 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1rmdA1 LYS 55 HG3 -0.01 -0.03 0.04 -0.04 1.46 1.42 1rmdA1 LYS 55 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1rmdA1 LYS 55 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1rmdA1 LYS 55 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 1rmdA1 LYS 55 HE3 -0.01 0.01 0.07 -0.04 2.99 3.02 1rmdA1 VAL 56 H -0.03 0.46 0.19 -0.55 8.24 8.32 1rmdA1 VAL 56 HA -0.02 0.03 0.16 -0.75 4.13 3.54 1rmdA1 VAL 56 HB -0.01 -0.03 0.09 -0.04 2.12 2.13 1rmdA1 VAL 56 HG13 -0.01 -0.01 0.09 -0.04 0.97 1.00 1rmdA1 VAL 56 HG23 -0.02 0.07 -0.06 -0.04 0.95 0.91 1rmdA1 MET 57 H -0.04 0.30 -0.34 -0.55 8.47 7.85 1rmdA1 MET 57 HA -0.01 0.15 1.03 -0.75 4.52 4.94 1rmdA1 MET 57 HB2 -0.04 0.32 0.18 -0.04 2.15 2.57 1rmdA1 MET 57 HB3 -0.01 -0.06 -0.02 -0.04 2.03 1.90 1rmdA1 MET 57 HG2 -0.02 -0.09 -0.15 -0.04 2.63 2.33 1rmdA1 MET 57 HG3 -0.02 -0.06 -0.01 -0.04 2.56 2.43 1rmdA1 MET 57 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.04 1rmdA1 GLY 58 H -0.06 0.30 -0.03 -0.55 8.43 8.10 1rmdA1 GLY 58 HA2 -0.06 0.01 0.32 -0.51 4.01 3.76 1rmdA1 GLY 58 HA3 0.01 0.14 0.85 -0.51 4.01 4.50 1rmdA1 SER 59 H -0.33 0.12 0.11 -0.55 8.46 7.80 1rmdA1 SER 59 HA -0.43 0.25 0.91 -0.75 4.49 4.46 1rmdA1 SER 59 HB2 -0.62 -0.04 0.23 -0.04 3.95 3.47 1rmdA1 SER 59 HB3 -1.37 -0.02 0.17 -0.04 3.93 2.67 1rmdA1 TYR 60 H -0.16 0.58 -0.23 -0.55 8.29 7.93 1rmdA1 TYR 60 HA -0.12 0.08 0.42 -0.75 4.56 4.19 1rmdA1 TYR 60 HB2 -0.08 0.04 -0.25 -0.04 3.06 2.73 1rmdA1 TYR 60 HB3 -0.05 -0.00 -0.27 -0.04 2.98 2.61 1rmdA1 TYR 60 HD2 -0.07 -0.02 -0.34 -0.04 7.15 6.68 1rmdA1 TYR 60 HE2 -0.06 -0.03 -0.01 -0.04 6.85 6.71 1rmdA1 CYS 61 H 0.13 0.53 -0.03 -0.55 8.50 8.58 1rmdA1 CYS 61 HA -0.06 0.14 0.38 -0.75 4.58 4.29 1rmdA1 CYS 61 HB2 0.16 0.12 0.06 -0.04 2.97 3.27 1rmdA1 CYS 61 HB3 0.16 -0.24 0.16 -0.04 2.97 3.01 1rmdA1 PRO 62 HA -0.02 0.16 0.29 -0.51 4.44 4.36 1rmdA1 PRO 62 HB2 0.08 -0.01 -0.06 -0.04 2.28 2.25 1rmdA1 PRO 62 HB3 -0.03 0.08 0.04 -0.04 2.02 2.07 1rmdA1 PRO 62 HG2 -0.52 -0.05 0.00 -0.04 2.03 1.42 1rmdA1 PRO 62 HG3 -0.20 0.16 0.04 -0.04 2.03 1.99 1rmdA1 PRO 62 HD2 -0.55 -0.02 0.11 -0.04 3.68 3.18 1rmdA1 PRO 62 HD3 -0.33 0.20 0.20 -0.04 3.65 3.69 1rmdA1 SER 63 H 0.14 -0.05 -0.29 -0.55 8.46 7.72 1rmdA1 SER 63 HA -0.04 0.19 0.50 -0.75 4.49 4.38 1rmdA1 SER 63 HB2 -0.43 -0.16 0.06 -0.04 3.95 3.39 1rmdA1 SER 63 HB3 -0.55 0.07 -0.04 -0.04 3.93 3.37 1rmdA1 CYS 64 H -0.01 -0.11 -0.07 -0.55 8.50 7.77 1rmdA1 CYS 64 HA -0.01 0.35 1.01 -0.75 4.58 5.18 1rmdA1 CYS 64 HB2 0.07 0.05 0.09 -0.04 2.97 3.13 1rmdA1 CYS 64 HB3 0.07 0.03 -0.07 -0.04 2.97 2.96 1rmdA1 ARG 65 H 0.06 0.42 -0.01 -0.55 8.46 8.38 1rmdA1 ARG 65 HA 0.06 0.10 0.16 -0.75 4.34 3.91 1rmdA1 ARG 65 HB2 -0.01 0.26 0.01 -0.04 1.90 2.12 1rmdA1 ARG 65 HB3 -0.13 -0.06 0.13 -0.04 1.80 1.71 1rmdA1 ARG 65 HG2 -0.06 -0.01 -0.13 -0.04 1.67 1.44 1rmdA1 ARG 65 HG3 -0.01 0.04 -0.39 -0.04 1.67 1.27 1rmdA1 ARG 65 HD2 -0.07 -0.05 -0.07 -0.04 3.22 2.99 1rmdA1 ARG 65 HD3 -0.04 -0.01 -0.10 -0.04 3.22 3.03 1rmdA1 TYR 66 H 0.25 -0.08 -0.21 -0.55 8.29 7.70 1rmdA1 TYR 66 HA 0.11 0.21 0.61 -0.75 4.56 4.73 1rmdA1 TYR 66 HB2 0.08 0.01 -0.03 -0.04 3.06 3.09 1rmdA1 TYR 66 HB3 0.10 -0.11 0.01 -0.04 2.98 2.94 1rmdA1 TYR 66 HD2 0.06 -0.01 -0.03 -0.04 7.15 7.14 1rmdA1 TYR 66 HE2 0.04 -0.01 -0.01 -0.04 6.85 6.83 1rmdA1 PRO 67 HA -0.26 0.33 0.56 -0.51 4.44 4.56 1rmdA1 PRO 67 HB2 -0.10 -0.06 0.09 -0.04 2.28 2.17 1rmdA1 PRO 67 HB3 -0.02 0.06 0.10 -0.04 2.02 2.12 1rmdA1 PRO 67 HG2 -0.13 0.01 0.11 -0.04 2.03 1.98 1rmdA1 PRO 67 HG3 0.19 0.10 0.14 -0.04 2.03 2.43 1rmdA1 PRO 67 HD2 -1.01 0.05 0.20 -0.04 3.68 2.87 1rmdA1 PRO 67 HD3 -0.09 0.21 0.28 -0.04 3.65 4.02 1rmdA1 CYS 68 H -0.53 0.51 -0.18 -0.55 8.50 7.76 1rmdA1 CYS 68 HA -0.04 0.05 0.79 -0.75 4.58 4.63 1rmdA1 CYS 68 HB2 -0.01 0.07 -0.27 -0.04 2.97 2.71 1rmdA1 CYS 68 HB3 -0.18 0.02 -0.30 -0.04 2.97 2.47 1rmdA1 PHE 69 H 0.12 0.15 0.11 -0.55 8.34 8.16 1rmdA1 PHE 69 HA -0.06 0.35 1.01 -0.75 4.62 5.17 1rmdA1 PHE 69 HB2 -0.03 -0.04 0.03 -0.04 3.15 3.07 1rmdA1 PHE 69 HB3 -0.04 -0.02 0.04 -0.04 3.06 3.00 1rmdA1 PHE 69 HD2 -0.06 -0.01 -0.08 -0.04 7.28 7.08 1rmdA1 PHE 69 HE2 -0.11 0.02 -0.06 -0.04 7.38 7.19 1rmdA1 PHE 69 HZ -0.14 0.03 -0.01 -0.04 7.32 7.16 1rmdA1 PRO 70 HA 0.02 0.07 0.38 -0.51 4.44 4.40 1rmdA1 PRO 70 HB2 0.05 0.01 0.09 -0.04 2.28 2.39 1rmdA1 PRO 70 HB3 0.02 0.06 0.09 -0.04 2.02 2.16 1rmdA1 PRO 70 HG2 0.02 0.09 0.07 -0.04 2.03 2.17 1rmdA1 PRO 70 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 1rmdA1 PRO 70 HD2 0.14 0.11 0.22 -0.04 3.68 4.12 1rmdA1 PRO 70 HD3 -0.05 0.26 0.20 -0.04 3.65 4.01 1rmdA1 THR 71 H 0.11 0.09 -0.32 -0.55 8.28 7.61 1rmdA1 THR 71 HA 0.04 0.14 0.35 -0.75 4.39 4.16 1rmdA1 THR 71 HB 0.02 0.00 0.05 -0.04 4.32 4.36 1rmdA1 THR 71 HG23 0.03 -0.01 -0.10 -0.04 1.22 1.11 1rmdA1 ASP 72 H 0.10 0.60 -0.39 -0.55 8.40 8.16 1rmdA1 ASP 72 HA 0.05 0.13 0.61 -0.75 4.63 4.67 1rmdA1 ASP 72 HB2 0.10 0.19 0.17 -0.04 2.71 3.13 1rmdA1 ASP 72 HB3 0.08 -0.14 0.11 -0.04 2.70 2.71 1rmdA1 LEU 73 H 0.05 0.34 -0.23 -0.55 8.37 7.99 1rmdA1 LEU 73 HA 0.06 0.11 0.47 -0.75 4.35 4.24 1rmdA1 LEU 73 HB2 0.04 0.24 0.21 -0.04 1.64 2.08 1rmdA1 LEU 73 HB3 0.05 -0.01 -0.01 -0.04 1.64 1.63 1rmdA1 LEU 73 HG 0.07 -0.03 -0.14 -0.04 1.64 1.50 1rmdA1 LEU 73 HD13 0.06 0.00 -0.28 -0.04 0.93 0.68 1rmdA1 LEU 73 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.77 1rmdA1 GLU 74 H 0.04 0.49 0.35 -0.55 8.60 8.93 1rmdA1 GLU 74 HA 0.03 0.20 0.92 -0.75 4.29 4.69 1rmdA1 GLU 74 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 1rmdA1 GLU 74 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1rmdA1 GLU 74 HG2 0.03 0.13 -0.17 -0.04 2.34 2.29 1rmdA1 GLU 74 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1rmdA1 SER 75 H 0.03 0.12 0.17 -0.55 8.46 8.23 1rmdA1 SER 75 HA 0.04 0.27 0.83 -0.75 4.49 4.87 1rmdA1 SER 75 HB2 0.03 -0.01 0.09 -0.04 3.95 4.03 1rmdA1 SER 75 HB3 0.03 -0.07 0.12 -0.04 3.93 3.97 1rmdA1 PRO 76 HA -0.01 0.03 0.43 -0.51 4.44 4.38 1rmdA1 PRO 76 HB2 0.24 0.02 -0.08 -0.04 2.28 2.41 1rmdA1 PRO 76 HB3 0.00 0.00 0.00 -0.04 2.02 1.98 1rmdA1 PRO 76 HG2 0.15 0.02 -0.10 -0.04 2.03 2.05 1rmdA1 PRO 76 HG3 -0.00 0.02 -0.22 -0.04 2.03 1.79 1rmdA1 PRO 76 HD2 0.08 0.09 0.12 -0.04 3.68 3.93 1rmdA1 PRO 76 HD3 0.05 0.29 -0.05 -0.04 3.65 3.89 1rmdA1 VAL 77 H 0.02 0.09 0.13 -0.55 8.24 7.93 1rmdA1 VAL 77 HA 0.04 0.12 0.36 -0.75 4.13 3.89 1rmdA1 VAL 77 HB 0.02 0.09 0.16 -0.04 2.12 2.35 1rmdA1 VAL 77 HG13 0.09 -0.05 -0.11 -0.04 0.97 0.86 1rmdA1 VAL 77 HG23 0.02 0.00 0.09 -0.04 0.95 1.03 1rmdA1 LYS 78 H 0.04 0.16 0.18 -0.55 8.42 8.24 1rmdA1 LYS 78 HA 0.04 0.17 0.36 -0.75 4.32 4.14 1rmdA1 LYS 78 HB2 0.02 0.07 0.14 -0.04 1.87 2.07 1rmdA1 LYS 78 HB3 0.02 -0.05 0.14 -0.04 1.79 1.87 1rmdA1 LYS 78 HG2 0.01 0.04 -0.03 -0.04 1.46 1.44 1rmdA1 LYS 78 HG3 0.01 -0.03 -0.29 -0.04 1.46 1.11 1rmdA1 LYS 78 HD2 0.02 -0.03 0.07 -0.04 1.69 1.71 1rmdA1 LYS 78 HD3 0.02 0.04 0.02 -0.04 1.68 1.72 1rmdA1 LYS 78 HE2 0.00 -0.04 -0.05 -0.04 2.99 2.87 1rmdA1 LYS 78 HE3 0.01 0.04 -0.02 -0.04 2.99 2.97 1rmdA1 SER 79 H 0.04 0.12 -0.05 -0.55 8.46 8.02 1rmdA1 SER 79 HA 0.02 0.09 0.40 -0.75 4.49 4.25 1rmdA1 SER 79 HB2 0.06 0.01 -0.04 -0.04 3.95 3.93 1rmdA1 SER 79 HB3 0.03 0.06 0.03 -0.04 3.93 4.01 1rmdA1 PHE 80 H 0.17 0.16 -0.48 -0.55 8.34 7.63 1rmdA1 PHE 80 HA 0.00 0.11 0.57 -0.75 4.62 4.54 1rmdA1 PHE 80 HB2 -0.02 -0.03 0.03 -0.04 3.15 3.09 1rmdA1 PHE 80 HB3 -0.02 0.12 -0.00 -0.04 3.06 3.12 1rmdA1 PHE 80 HD2 -0.03 -0.00 -0.10 -0.04 7.28 7.11 1rmdA1 PHE 80 HE2 -0.09 0.00 -0.08 -0.04 7.38 7.17 1rmdA1 PHE 80 HZ -0.14 0.16 0.02 -0.04 7.32 7.32 1rmdA1 LEU 81 H 0.10 0.46 -0.09 -0.55 8.37 8.29 1rmdA1 LEU 81 HA -0.11 0.01 0.39 -0.75 4.35 3.88 1rmdA1 LEU 81 HB2 0.02 0.15 0.16 -0.04 1.64 1.92 1rmdA1 LEU 81 HB3 -0.00 -0.05 0.02 -0.04 1.64 1.56 1rmdA1 LEU 81 HG 0.11 0.24 -0.10 -0.04 1.64 1.85 1rmdA1 LEU 81 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 1rmdA1 LEU 81 HD23 0.10 -0.02 -0.00 -0.04 0.89 0.92 1rmdA1 ASN 82 H -0.04 0.41 -0.34 -0.55 8.53 8.02 1rmdA1 ASN 82 HA -0.04 0.03 0.39 -0.75 4.76 4.38 1rmdA1 ASN 82 HB2 -0.03 0.10 0.08 -0.04 2.88 2.99 1rmdA1 ASN 82 HB3 -0.02 -0.01 -0.05 -0.04 2.79 2.66 1rmdA1 ASN 82 HD21 0.00 -0.03 -0.08 -0.04 7.03 6.88 1rmdA1 ASN 82 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1rmdA1 ILE 83 H -0.15 0.34 -0.23 -0.55 8.25 7.66 1rmdA1 ILE 83 HA -0.06 0.04 0.45 -0.75 4.18 3.85 1rmdA1 ILE 83 HB -0.26 0.10 0.21 -0.04 1.89 1.90 1rmdA1 ILE 83 HG12 -0.02 -0.04 0.03 -0.04 1.49 1.43 1rmdA1 ILE 83 HG13 -0.04 0.04 0.08 -0.04 1.21 1.25 1rmdA1 ILE 83 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 1rmdA1 ILE 83 HD13 0.05 -0.02 0.01 -0.04 0.88 0.87 1rmdA1 LEU 84 H -0.44 0.52 -0.08 -0.55 8.37 7.83 1rmdA1 LEU 84 HA -0.23 0.04 0.41 -0.75 4.35 3.82 1rmdA1 LEU 84 HB2 -0.63 0.00 0.09 -0.04 1.64 1.06 1rmdA1 LEU 84 HB3 -0.34 0.06 0.19 -0.04 1.64 1.51 1rmdA1 LEU 84 HG -0.10 -0.01 -0.29 -0.04 1.64 1.19 1rmdA1 LEU 84 HD13 -0.10 0.01 0.06 -0.04 0.93 0.85 1rmdA1 LEU 84 HD23 -0.03 -0.00 -0.03 -0.04 0.89 0.79 1rmdA1 ASN 85 H -0.12 0.75 0.01 -0.55 8.53 8.62 1rmdA1 ASN 85 HA -0.03 -0.00 0.39 -0.75 4.76 4.36 1rmdA1 ASN 85 HB2 -0.04 0.15 0.13 -0.04 2.88 3.08 1rmdA1 ASN 85 HB3 -0.01 -0.11 0.11 -0.04 2.79 2.73 1rmdA1 ASN 85 HD21 -0.01 -0.06 0.02 -0.04 7.03 6.94 1rmdA1 ASN 85 HD22 -0.02 0.03 -0.07 -0.04 7.74 7.64 1rmdA1 SER 86 H -0.04 0.30 -0.76 -0.55 8.46 7.40 1rmdA1 SER 86 HA 0.01 0.03 0.84 -0.75 4.49 4.61 1rmdA1 SER 86 HB2 -0.00 0.12 0.07 -0.04 3.95 4.10 1rmdA1 SER 86 HB3 0.01 -0.10 0.10 -0.04 3.93 3.90 1rmdA1 LEU 87 H -0.00 0.43 -0.00 -0.55 8.37 8.25 1rmdA1 LEU 87 HA 0.13 -0.03 0.41 -0.75 4.35 4.11 1rmdA1 LEU 87 HB2 0.02 -0.03 0.12 -0.04 1.64 1.71 1rmdA1 LEU 87 HB3 0.12 -0.00 0.04 -0.04 1.64 1.76 1rmdA1 LEU 87 HG -0.05 0.20 0.29 -0.04 1.64 2.04 1rmdA1 LEU 87 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 1rmdA1 LEU 87 HD23 0.09 -0.02 0.03 -0.04 0.89 0.94 1rmdA1 MET 88 H 0.12 0.05 0.22 -0.55 8.47 8.31 1rmdA1 MET 88 HA 0.04 0.20 0.59 -0.75 4.52 4.59 1rmdA1 MET 88 HB2 0.02 -0.11 0.15 -0.04 2.15 2.17 1rmdA1 MET 88 HB3 0.01 0.02 -0.05 -0.04 2.03 1.98 1rmdA1 MET 88 HG2 0.05 0.04 0.04 -0.04 2.63 2.71 1rmdA1 MET 88 HG3 0.02 -0.01 -0.02 -0.04 2.56 2.50 1rmdA1 MET 88 HE3 0.01 0.00 -0.26 -0.04 2.10 1.81 1rmdA1 VAL 89 H 0.03 0.70 0.31 -0.55 8.24 8.73 1rmdA1 VAL 89 HA 0.01 0.16 1.04 -0.75 4.13 4.58 1rmdA1 VAL 89 HB -0.06 -0.03 -0.18 -0.04 2.12 1.80 1rmdA1 VAL 89 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.79 1rmdA1 VAL 89 HG23 -0.14 0.00 -0.25 -0.04 0.95 0.53 1rmdA1 LYS 90 H 0.02 0.89 0.24 -0.55 8.42 9.01 1rmdA1 LYS 90 HA 0.04 0.09 0.83 -0.75 4.32 4.52 1rmdA1 LYS 90 HB2 0.03 0.06 0.11 -0.04 1.87 2.02 1rmdA1 LYS 90 HB3 0.03 0.07 -0.08 -0.04 1.79 1.77 1rmdA1 LYS 90 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.31 1rmdA1 LYS 90 HG3 0.01 -0.12 -0.11 -0.04 1.46 1.19 1rmdA1 LYS 90 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1rmdA1 LYS 90 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 1rmdA1 LYS 90 HE2 0.00 0.11 -0.38 -0.04 2.99 2.68 1rmdA1 LYS 90 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 1rmdA1 CYS 91 H 0.08 0.47 0.29 -0.55 8.50 8.79 1rmdA1 CYS 91 HA 0.32 0.02 0.37 -0.75 4.58 4.54 1rmdA1 CYS 91 HB2 0.17 -0.03 0.05 -0.04 2.97 3.13 1rmdA1 CYS 91 HB3 0.15 0.05 0.16 -0.04 2.97 3.29 1rmdA1 PRO 92 HA 0.06 0.18 0.61 -0.51 4.44 4.78 1rmdA1 PRO 92 HB2 0.04 -0.04 0.10 -0.04 2.28 2.34 1rmdA1 PRO 92 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 1rmdA1 PRO 92 HG2 0.07 -0.00 -0.05 -0.04 2.03 2.01 1rmdA1 PRO 92 HG3 0.09 0.00 0.05 -0.04 2.03 2.13 1rmdA1 PRO 92 HD2 0.22 0.02 0.19 -0.04 3.68 4.07 1rmdA1 PRO 92 HD3 0.19 0.25 0.23 -0.04 3.65 4.28 1rmdA1 ALA 93 H 0.07 0.03 -0.26 -0.55 8.40 7.69 1rmdA1 ALA 93 HA -0.07 0.00 0.47 -0.75 4.34 3.99 1rmdA1 ALA 93 HB3 -0.23 0.01 0.04 -0.04 1.41 1.19 1rmdA1 GLN 94 H -0.02 0.06 0.18 -0.55 8.47 8.15 1rmdA1 GLN 94 HA 0.02 0.03 0.37 -0.75 4.36 4.02 1rmdA1 GLN 94 HB2 -0.00 0.02 0.17 -0.04 2.15 2.29 1rmdA1 GLN 94 HB3 -0.00 -0.01 0.14 -0.04 2.02 2.10 1rmdA1 GLN 94 HG2 0.01 0.02 -0.20 -0.04 2.40 2.19 1rmdA1 GLN 94 HG3 0.01 -0.01 0.03 -0.04 2.39 2.38 1rmdA1 GLN 94 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1rmdA1 GLN 94 HE22 0.00 0.00 0.00 -0.04 7.69 7.66 1rmdA1 ASP 95 H 0.03 0.12 0.13 -0.55 8.40 8.14 1rmdA1 ASP 95 HA 0.03 -0.01 0.31 -0.75 4.63 4.21 1rmdA1 ASP 95 HB2 0.03 0.18 -0.26 -0.04 2.71 2.62 1rmdA1 ASP 95 HB3 0.03 -0.02 0.10 -0.04 2.70 2.77 1rmdA1 CYS 96 H 0.08 0.51 -0.61 -0.55 8.50 7.93 1rmdA1 CYS 96 HA 0.09 0.03 0.67 -0.75 4.58 4.61 1rmdA1 CYS 96 HB2 0.31 0.01 -0.03 -0.04 2.97 3.23 1rmdA1 CYS 96 HB3 0.20 0.16 0.05 -0.04 2.97 3.34 1rmdA1 ASN 97 H 0.05 0.16 0.03 -0.55 8.53 8.22 1rmdA1 ASN 97 HA 0.04 0.28 0.84 -0.75 4.76 5.16 1rmdA1 ASN 97 HB2 0.02 -0.02 0.13 -0.04 2.88 2.96 1rmdA1 ASN 97 HB3 0.02 -0.02 0.14 -0.04 2.79 2.88 1rmdA1 ASN 97 HD21 0.02 -0.06 -0.16 -0.04 7.03 6.79 1rmdA1 ASN 97 HD22 0.02 0.05 -0.09 -0.04 7.74 7.69 1rmdA1 GLU 98 H 0.05 0.25 -0.28 -0.55 8.60 8.07 1rmdA1 GLU 98 HA -0.02 0.17 0.94 -0.75 4.29 4.63 1rmdA1 GLU 98 HB2 0.02 -0.04 0.01 -0.04 2.09 2.04 1rmdA1 GLU 98 HB3 -0.24 0.03 -0.12 -0.04 1.99 1.62 1rmdA1 GLU 98 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.31 1rmdA1 GLU 98 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.27 1rmdA1 GLU 99 H -0.04 0.22 0.20 -0.55 8.60 8.43 1rmdA1 GLU 99 HA -0.01 0.37 0.98 -0.75 4.29 4.87 1rmdA1 GLU 99 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 1rmdA1 GLU 99 HB3 -0.00 -0.04 -0.08 -0.04 1.99 1.83 1rmdA1 GLU 99 HG2 0.00 0.09 -0.28 -0.04 2.34 2.11 1rmdA1 GLU 99 HG3 -0.01 0.01 -0.19 -0.04 2.34 2.11 1rmdA1 VAL 100 H 0.02 0.61 0.33 -0.55 8.24 8.65 1rmdA1 VAL 100 HA -0.00 0.14 0.79 -0.75 4.13 4.31 1rmdA1 VAL 100 HB 0.04 -0.06 0.00 -0.04 2.12 2.06 1rmdA1 VAL 100 HG13 -0.19 -0.01 -0.23 -0.04 0.97 0.50 1rmdA1 VAL 100 HG23 0.11 0.03 -0.16 -0.04 0.95 0.88 1rmdA1 SER 101 H 0.04 0.08 0.15 -0.55 8.46 8.18 1rmdA1 SER 101 HA 0.04 0.39 0.37 -0.75 4.49 4.54 1rmdA1 SER 101 HB2 0.03 0.14 0.18 -0.04 3.95 4.26 1rmdA1 SER 101 HB3 0.03 0.02 0.14 -0.04 3.93 4.08 1rmdA1 LEU 102 H 0.02 0.39 0.06 -0.55 8.37 8.29 1rmdA1 LEU 102 HA 0.01 0.03 0.36 -0.75 4.35 4.00 1rmdA1 LEU 102 HB2 -0.02 0.10 0.13 -0.04 1.64 1.82 1rmdA1 LEU 102 HB3 -0.01 -0.00 0.11 -0.04 1.64 1.70 1rmdA1 LEU 102 HG -0.01 -0.07 -0.05 -0.04 1.64 1.47 1rmdA1 LEU 102 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1rmdA1 LEU 102 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.75 1rmdA1 GLU 103 H 0.04 0.46 -0.01 -0.55 8.60 8.53 1rmdA1 GLU 103 HA 0.05 0.08 0.55 -0.75 4.29 4.23 1rmdA1 GLU 103 HB2 0.03 -0.02 0.10 -0.04 2.09 2.15 1rmdA1 GLU 103 HB3 0.02 0.00 0.16 -0.04 1.99 2.13 1rmdA1 GLU 103 HG2 0.03 0.08 0.12 -0.04 2.34 2.53 1rmdA1 GLU 103 HG3 0.03 -0.03 -0.11 -0.04 2.34 2.19 1rmdA1 LYS 104 H 0.08 0.21 -0.32 -0.55 8.42 7.84 1rmdA1 LYS 104 HA 0.10 0.15 0.73 -0.75 4.32 4.55 1rmdA1 LYS 104 HB2 0.08 -0.03 0.11 -0.04 1.87 1.99 1rmdA1 LYS 104 HB3 0.11 -0.01 0.13 -0.04 1.79 1.98 1rmdA1 LYS 104 HG2 0.04 0.03 -0.01 -0.04 1.46 1.48 1rmdA1 LYS 104 HG3 0.04 -0.03 -0.07 -0.04 1.46 1.36 1rmdA1 LYS 104 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1rmdA1 LYS 104 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 1rmdA1 LYS 104 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1rmdA1 LYS 104 HE3 0.08 -0.01 0.03 -0.04 2.99 3.06 1rmdA1 TYR 105 H 0.22 0.34 -0.43 -0.55 8.29 7.87 1rmdA1 TYR 105 HA 0.11 0.04 0.28 -0.75 4.56 4.23 1rmdA1 TYR 105 HB2 0.05 0.13 0.03 -0.04 3.06 3.22 1rmdA1 TYR 105 HB3 0.05 0.05 0.13 -0.04 2.98 3.18 1rmdA1 TYR 105 HD2 0.05 0.01 -0.13 -0.04 7.15 7.04 1rmdA1 TYR 105 HE2 0.06 0.02 -0.12 -0.04 6.85 6.77 1rmdA1 ASN 106 H 0.21 0.25 -0.03 -0.55 8.53 8.42 1rmdA1 ASN 106 HA 0.02 0.06 0.42 -0.75 4.76 4.50 1rmdA1 ASN 106 HB2 0.10 0.03 0.05 -0.04 2.88 3.02 1rmdA1 ASN 106 HB3 0.07 0.02 0.03 -0.04 2.79 2.87 1rmdA1 ASN 106 HD21 0.09 0.02 0.04 -0.04 7.03 7.14 1rmdA1 ASN 106 HD22 0.08 -0.01 0.03 -0.04 7.74 7.80 1rmdA1 HIS 107 H 0.17 0.16 -0.50 -0.55 8.41 7.69 1rmdA1 HIS 107 HA 0.00 0.06 0.51 -0.75 4.63 4.45 1rmdA1 HIS 107 HB2 0.02 -0.02 0.06 -0.04 3.26 3.28 1rmdA1 HIS 107 HB3 0.04 0.15 0.06 -0.04 3.20 3.40 1rmdA1 HIS 107 HD2 0.03 0.02 -0.11 -0.04 6.97 6.86 1rmdA1 HIS 107 HE1 -0.00 0.00 0.00 -0.04 7.75 7.71 1rmdA1 HIS 108 H 0.09 0.42 -0.08 -0.55 8.41 8.30 1rmdA1 HIS 108 HA -0.19 0.03 0.43 -0.75 4.63 4.15 1rmdA1 HIS 108 HB2 -0.03 -0.03 0.05 -0.04 3.26 3.20 1rmdA1 HIS 108 HB3 -0.16 0.11 0.14 -0.04 3.20 3.25 1rmdA1 HIS 108 HD2 -0.15 -0.01 -0.19 -0.04 6.97 6.58 1rmdA1 HIS 108 HE1 -0.18 -0.03 -0.06 -0.04 7.75 7.44 1rmdA1 VAL 109 H -0.21 0.53 -0.08 -0.55 8.24 7.94 1rmdA1 VAL 109 HA -0.12 0.02 0.39 -0.75 4.13 3.67 1rmdA1 VAL 109 HB -0.14 -0.01 0.03 -0.04 2.12 1.96 1rmdA1 VAL 109 HG13 -0.53 0.02 -0.02 -0.04 0.97 0.39 1rmdA1 VAL 109 HG23 -0.09 -0.01 0.12 -0.04 0.95 0.93 1rmdA1 SER 110 H -0.12 0.41 -0.19 -0.55 8.46 8.02 1rmdA1 SER 110 HA -0.07 0.00 0.25 -0.75 4.49 3.92 1rmdA1 SER 110 HB2 -0.05 -0.06 0.06 -0.04 3.95 3.86 1rmdA1 SER 110 HB3 -0.04 0.06 0.17 -0.04 3.93 4.07 1rmdA1 SER 111 H -0.30 0.54 -0.12 -0.55 8.46 8.03 1rmdA1 SER 111 HA -0.16 -0.04 0.28 -0.75 4.49 3.82 1rmdA1 SER 111 HB2 -0.22 -0.11 0.10 -0.04 3.95 3.69 1rmdA1 SER 111 HB3 -0.51 -0.05 0.13 -0.04 3.93 3.46 1rmdA1 HIS 112 H -0.11 0.36 -0.90 -0.55 8.41 7.21 1rmdA1 HIS 112 HA -0.20 -0.11 0.39 -0.75 4.63 3.96 1rmdA1 HIS 112 HB2 -0.21 0.60 0.22 -0.04 3.26 3.84 1rmdA1 HIS 112 HB3 -0.13 -0.09 -0.09 -0.04 3.20 2.85 1rmdA1 HIS 112 HD2 -0.55 0.05 -0.01 -0.04 6.97 6.42 1rmdA1 HIS 112 HE1 -0.01 -0.01 -0.05 -0.04 7.75 7.64 1rmdA1 LYS 113 H -0.05 0.03 0.20 -0.55 8.42 8.05 1rmdA1 LYS 113 HA -0.02 0.05 0.59 -0.75 4.32 4.18 1rmdA1 LYS 113 HB2 -0.04 -0.00 0.17 -0.04 1.87 1.96 1rmdA1 LYS 113 HB3 -0.01 -0.04 0.16 -0.04 1.79 1.85 1rmdA1 LYS 113 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.38 1rmdA1 LYS 113 HG3 -0.01 0.21 -0.01 -0.04 1.46 1.61 1rmdA1 LYS 113 HD2 -0.02 0.00 0.08 -0.04 1.69 1.71 1rmdA1 LYS 113 HD3 -0.03 -0.01 0.05 -0.04 1.68 1.65 1rmdA1 LYS 113 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.92 1rmdA1 LYS 113 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 1rmdA1 GLU 114 H -0.01 0.08 0.16 -0.55 8.60 8.29 1rmdA1 GLU 114 HA -0.01 0.12 0.54 -0.75 4.29 4.19 1rmdA1 GLU 114 HB2 -0.01 -0.00 -0.00 -0.04 2.09 2.03 1rmdA1 GLU 114 HB3 -0.01 -0.16 0.10 -0.04 1.99 1.88 1rmdA1 GLU 114 HG2 -0.02 0.06 -0.02 -0.04 2.34 2.32 1rmdA1 GLU 114 HG3 -0.02 0.12 0.07 -0.04 2.34 2.46 1rmdA1 SER 115 H -0.01 0.06 0.10 -0.55 8.46 8.07 1rmdA1 SER 115 HA -0.00 0.15 0.47 -0.75 4.49 4.36 1rmdA1 SER 115 HB2 -0.01 -0.10 0.20 -0.04 3.95 4.00 1rmdA1 SER 115 HB3 -0.00 0.02 0.04 -0.04 3.93 3.94 1rmdA1 LYS 116 H -0.01 0.08 0.01 -0.55 8.42 7.95 1rmdA1 LYS 116 HA -0.00 0.02 0.18 -0.75 4.32 3.76 1rmdA1 LYS 116 HB2 -0.01 0.17 -0.27 -0.04 1.87 1.72 1rmdA1 LYS 116 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 1rmdA1 LYS 116 HG2 -0.01 -0.00 -0.01 -0.04 1.46 1.40 1rmdA1 LYS 116 HG3 -0.01 -0.11 -0.22 -0.04 1.46 1.08 1rmdA1 LYS 116 HD2 -0.01 0.05 -0.11 -0.04 1.69 1.59 1rmdA1 LYS 116 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 1rmdA1 LYS 116 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1rmdA1 LYS 116 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89