============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 3 1.000 20.138 24.087 6.741 -99.200 -91.000 TYR 9 0.840 4.792 27.851 13.542 -99.200 -91.000 HIS 15 0.900 -4.612 26.769 -5.354 -99.200 -91.000 PHE 18 1.000 0.075 30.490 -7.232 -99.200 -91.000 PHE 22 1.000 8.515 18.695 2.828 -99.200 -91.000 PHE 38 1.000 4.189 24.028 3.056 -99.200 -91.000 HIS 39 0.900 11.810 25.474 0.143 -99.200 -91.000 TRP 54 1.040 -3.480 24.592 4.243 -99.200 -91.000 TRP6 54 1.020 -4.832 23.804 2.471 -99.200 -91.000 TYR 57 0.840 -4.917 18.255 1.733 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2hciA1 SER 2 HA -0.04 -0.08 0.14 -0.75 4.49 3.76 2hciA1 SER 2 HB2 -0.06 -0.08 0.10 -0.04 3.95 3.87 2hciA1 SER 2 HB3 -0.06 -0.03 0.05 -0.04 3.93 3.84 2hciA1 ASN 3 H -0.02 0.02 0.07 -0.55 8.53 8.05 2hciA1 ASN 3 HA 0.08 0.09 0.65 -0.75 4.76 4.82 2hciA1 ASN 3 HB2 0.07 0.06 0.00 -0.04 2.88 2.96 2hciA1 ASN 3 HB3 0.03 -0.00 0.09 -0.04 2.79 2.87 2hciA1 ASN 3 HD21 0.01 -0.04 -0.13 -0.04 7.03 6.83 2hciA1 ASN 3 HD22 0.03 0.08 -0.28 -0.04 7.74 7.54 2hciA1 PHE 4 H 0.36 0.12 0.13 -0.55 8.34 8.41 2hciA1 PHE 4 HA 0.01 0.10 0.64 -0.75 4.62 4.61 2hciA1 PHE 4 HB2 0.01 -0.04 0.12 -0.04 3.15 3.19 2hciA1 PHE 4 HB3 0.01 0.04 -0.10 -0.04 3.06 2.97 2hciA1 PHE 4 HD2 0.01 -0.03 0.04 -0.04 7.28 7.26 2hciA1 PHE 4 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.34 2hciA1 PHE 4 HZ -0.01 -0.01 0.01 -0.04 7.32 7.27 2hciA1 ASP 5 H 0.05 0.15 0.11 -0.55 8.40 8.16 2hciA1 ASP 5 HA 0.05 0.02 0.42 -0.75 4.63 4.37 2hciA1 ASP 5 HB2 0.04 -0.01 0.13 -0.04 2.71 2.82 2hciA1 ASP 5 HB3 0.04 0.02 -0.01 -0.04 2.70 2.70 2hciA1 CYS 6 H 0.04 0.10 0.14 -0.55 8.50 8.24 2hciA1 CYS 6 HA 0.06 0.10 0.51 -0.75 4.58 4.49 2hciA1 CYS 6 HB2 0.02 -0.04 0.01 -0.04 2.97 2.92 2hciA1 CYS 6 HB3 0.02 0.11 -0.07 -0.04 2.97 2.99 2hciA1 CYS 7 H 0.04 0.13 0.09 -0.55 8.50 8.21 2hciA1 CYS 7 HA 0.02 0.06 0.65 -0.75 4.58 4.55 2hciA1 CYS 7 HB2 0.04 -0.00 0.02 -0.04 2.97 2.98 2hciA1 CYS 7 HB3 0.02 0.12 0.02 -0.04 2.97 3.09 2hciA1 LEU 8 H -0.02 0.15 0.15 -0.55 8.37 8.10 2hciA1 LEU 8 HA -0.06 0.16 0.81 -0.75 4.35 4.51 2hciA1 LEU 8 HB2 -0.03 -0.01 0.04 -0.04 1.64 1.59 2hciA1 LEU 8 HB3 -0.04 -0.00 0.12 -0.04 1.64 1.68 2hciA1 LEU 8 HG -0.01 0.09 -0.01 -0.04 1.64 1.67 2hciA1 LEU 8 HD13 -0.01 -0.00 0.01 -0.04 0.93 0.88 2hciA1 LEU 8 HD23 -0.01 0.00 -0.15 -0.04 0.89 0.69 2hciA1 GLY 9 H -0.11 0.20 0.01 -0.55 8.43 7.97 2hciA1 GLY 9 HA2 -0.48 0.10 0.37 -0.51 4.01 3.49 2hciA1 GLY 9 HA3 -0.16 0.06 0.25 -0.51 4.01 3.65 2hciA1 TYR 10 H -0.09 0.21 0.12 -0.55 8.29 7.98 2hciA1 TYR 10 HA 0.03 0.19 0.73 -0.75 4.56 4.75 2hciA1 TYR 10 HB2 0.03 0.01 0.08 -0.04 3.06 3.15 2hciA1 TYR 10 HB3 0.05 0.02 0.07 -0.04 2.98 3.08 2hciA1 TYR 10 HD2 0.02 0.04 -0.25 -0.04 7.15 6.91 2hciA1 TYR 10 HE2 0.00 0.07 -0.01 -0.04 6.85 6.87 2hciA1 THR 11 H 0.17 0.64 0.37 -0.55 8.28 8.92 2hciA1 THR 11 HA 0.09 -0.00 0.50 -0.75 4.39 4.22 2hciA1 THR 11 HB 0.11 -0.06 0.22 -0.04 4.32 4.55 2hciA1 THR 11 HG23 0.14 0.06 -0.13 -0.04 1.22 1.25 2hciA1 ASP 12 H 0.06 0.01 0.23 -0.55 8.40 8.16 2hciA1 ASP 12 HA 0.06 0.19 0.83 -0.75 4.63 4.96 2hciA1 ASP 12 HB2 0.04 -0.06 0.12 -0.04 2.71 2.77 2hciA1 ASP 12 HB3 0.03 0.01 0.04 -0.04 2.70 2.73 2hciA1 ARG 13 H 0.06 -0.07 0.11 -0.55 8.46 8.01 2hciA1 ARG 13 HA 0.04 0.03 0.40 -0.75 4.34 4.06 2hciA1 ARG 13 HB2 0.08 -0.03 -0.03 -0.04 1.90 1.87 2hciA1 ARG 13 HB3 0.06 0.04 -0.09 -0.04 1.80 1.77 2hciA1 ARG 13 HG2 0.03 0.05 0.06 -0.04 1.67 1.76 2hciA1 ARG 13 HG3 0.05 -0.09 0.11 -0.04 1.67 1.69 2hciA1 ARG 13 HD2 0.05 -0.00 -0.02 -0.04 3.22 3.21 2hciA1 ARG 13 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 2hciA1 ILE 14 H 0.04 0.17 0.10 -0.55 8.25 8.01 2hciA1 ILE 14 HA 0.15 0.15 0.73 -0.75 4.18 4.45 2hciA1 ILE 14 HB -0.04 0.08 0.01 -0.04 1.89 1.90 2hciA1 ILE 14 HG12 -0.00 -0.04 -0.22 -0.04 1.49 1.19 2hciA1 ILE 14 HG13 0.17 0.05 -0.08 -0.04 1.21 1.31 2hciA1 ILE 14 HG23 -0.02 -0.02 0.11 -0.04 0.93 0.97 2hciA1 ILE 14 HD13 -0.54 -0.01 -0.02 -0.04 0.88 0.27 2hciA1 LEU 15 H 0.18 0.18 -0.07 -0.55 8.37 8.11 2hciA1 LEU 15 HA 0.15 0.09 0.63 -0.75 4.35 4.46 2hciA1 LEU 15 HB2 0.10 -0.02 -0.09 -0.04 1.64 1.59 2hciA1 LEU 15 HB3 0.10 -0.01 -0.03 -0.04 1.64 1.67 2hciA1 LEU 15 HG 0.19 0.12 -0.28 -0.04 1.64 1.63 2hciA1 LEU 15 HD13 0.09 -0.03 0.00 -0.04 0.93 0.95 2hciA1 LEU 15 HD23 0.09 0.00 -0.17 -0.04 0.89 0.77 2hciA1 HIS 16 H 0.39 0.12 0.13 -0.55 8.41 8.50 2hciA1 HIS 16 HA 0.22 0.14 0.48 -0.75 4.63 4.72 2hciA1 HIS 16 HB2 0.23 0.07 0.14 -0.04 3.26 3.66 2hciA1 HIS 16 HB3 0.28 -0.06 0.12 -0.04 3.20 3.50 2hciA1 HIS 16 HD2 0.08 0.03 0.03 -0.04 6.97 7.06 2hciA1 HIS 16 HE1 -0.01 0.06 -0.00 -0.04 7.75 7.75 2hciA1 PRO 17 HA -0.09 0.07 0.41 -0.51 4.44 4.33 2hciA1 PRO 17 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 2hciA1 PRO 17 HB3 -0.27 0.06 0.12 -0.04 2.02 1.89 2hciA1 PRO 17 HG2 -0.16 0.03 0.08 -0.04 2.03 1.94 2hciA1 PRO 17 HG3 -0.38 0.05 0.10 -0.04 2.03 1.76 2hciA1 PRO 17 HD2 -0.10 0.06 0.22 -0.04 3.68 3.82 2hciA1 PRO 17 HD3 0.31 0.23 0.26 -0.04 3.65 4.41 2hciA1 LYS 18 H 0.39 0.03 -0.48 -0.55 8.42 7.81 2hciA1 LYS 18 HA -0.12 0.17 0.41 -0.75 4.32 4.02 2hciA1 LYS 18 HB2 -0.35 0.05 0.07 -0.04 1.87 1.60 2hciA1 LYS 18 HB3 -0.35 -0.03 0.04 -0.04 1.79 1.41 2hciA1 LYS 18 HG2 -1.09 -0.09 -0.11 -0.04 1.46 0.13 2hciA1 LYS 18 HG3 -1.21 0.04 -0.29 -0.04 1.46 -0.05 2hciA1 LYS 18 HD2 -0.53 0.03 -0.02 -0.04 1.69 1.13 2hciA1 LYS 18 HD3 -1.41 -0.03 -0.02 -0.04 1.68 0.18 2hciA1 LYS 18 HE2 -0.62 -0.03 -0.03 -0.04 2.99 2.27 2hciA1 LYS 18 HE3 -0.58 0.02 -0.05 -0.04 2.99 2.34 2hciA1 PHE 19 H 0.03 0.45 -0.29 -0.55 8.34 7.98 2hciA1 PHE 19 HA -0.00 0.15 0.82 -0.75 4.62 4.84 2hciA1 PHE 19 HB2 0.03 0.10 0.01 -0.04 3.15 3.25 2hciA1 PHE 19 HB3 0.02 -0.09 0.12 -0.04 3.06 3.07 2hciA1 PHE 19 HD2 0.04 0.00 0.06 -0.04 7.28 7.33 2hciA1 PHE 19 HE2 -0.00 -0.00 0.00 -0.04 7.38 7.33 2hciA1 PHE 19 HZ -0.03 0.01 -0.01 -0.04 7.32 7.25 2hciA1 ILE 20 H 0.02 0.44 -0.32 -0.55 8.25 7.83 2hciA1 ILE 20 HA 0.08 0.17 0.71 -0.75 4.18 4.39 2hciA1 ILE 20 HB -0.15 0.11 0.18 -0.04 1.89 1.99 2hciA1 ILE 20 HG12 -0.09 -0.01 -0.13 -0.04 1.49 1.22 2hciA1 ILE 20 HG13 -0.02 -0.06 -0.23 -0.04 1.21 0.86 2hciA1 ILE 20 HG23 -0.07 -0.02 -0.03 -0.04 0.93 0.77 2hciA1 ILE 20 HD13 -0.65 -0.03 -0.09 -0.04 0.88 0.07 2hciA1 VAL 21 H 0.12 0.54 0.33 -0.55 8.24 8.68 2hciA1 VAL 21 HA 0.05 0.23 0.84 -0.75 4.13 4.51 2hciA1 VAL 21 HB 0.06 0.01 0.04 -0.04 2.12 2.19 2hciA1 VAL 21 HG13 0.06 0.02 -0.19 -0.04 0.97 0.83 2hciA1 VAL 21 HG23 0.12 0.01 -0.40 -0.04 0.95 0.64 2hciA1 GLY 22 H 0.19 0.24 0.17 -0.55 8.43 8.48 2hciA1 GLY 22 HA2 0.20 0.12 0.37 -0.51 4.01 4.18 2hciA1 GLY 22 HA3 0.20 0.08 0.39 -0.51 4.01 4.17 2hciA1 PHE 23 H -0.01 0.35 0.23 -0.55 8.34 8.35 2hciA1 PHE 23 HA -0.33 0.22 0.67 -0.75 4.62 4.43 2hciA1 PHE 23 HB2 -0.33 0.01 0.03 -0.04 3.15 2.82 2hciA1 PHE 23 HB3 0.10 0.02 -0.15 -0.04 3.06 2.99 2hciA1 PHE 23 HD2 -0.04 -0.02 -0.28 -0.04 7.28 6.90 2hciA1 PHE 23 HE2 -0.02 0.01 -0.07 -0.04 7.38 7.26 2hciA1 PHE 23 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 2hciA1 THR 24 H -0.14 0.62 0.34 -0.55 8.28 8.55 2hciA1 THR 24 HA -0.14 0.12 0.63 -0.75 4.39 4.25 2hciA1 THR 24 HB 0.13 -0.03 0.08 -0.04 4.32 4.46 2hciA1 THR 24 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 2hciA1 ARG 25 H -0.01 0.20 0.15 -0.55 8.46 8.25 2hciA1 ARG 25 HA 0.03 0.18 1.07 -0.75 4.34 4.87 2hciA1 ARG 25 HB2 0.04 0.04 0.09 -0.04 1.90 2.03 2hciA1 ARG 25 HB3 0.18 -0.02 0.06 -0.04 1.80 1.98 2hciA1 ARG 25 HG2 -0.02 -0.02 -0.35 -0.04 1.67 1.24 2hciA1 ARG 25 HG3 0.02 0.00 -0.05 -0.04 1.67 1.60 2hciA1 ARG 25 HD2 0.02 0.01 0.07 -0.04 3.22 3.28 2hciA1 ARG 25 HD3 -0.05 -0.03 0.18 -0.04 3.22 3.28 2hciA1 GLN 26 H -0.01 0.84 0.39 -0.55 8.47 9.14 2hciA1 GLN 26 HA -0.07 0.12 0.74 -0.75 4.36 4.40 2hciA1 GLN 26 HB2 0.00 0.02 0.01 -0.04 2.15 2.14 2hciA1 GLN 26 HB3 0.02 -0.07 0.21 -0.04 2.02 2.13 2hciA1 GLN 26 HG2 0.01 0.12 -0.21 -0.04 2.40 2.28 2hciA1 GLN 26 HG3 -0.01 0.01 -0.01 -0.04 2.39 2.34 2hciA1 GLN 26 HE21 0.01 0.33 0.03 -0.04 6.97 7.30 2hciA1 GLN 26 HE22 0.02 0.51 -0.06 -0.04 7.69 8.11 2hciA1 LEU 27 H -0.06 0.26 0.11 -0.55 8.37 8.13 2hciA1 LEU 27 HA -0.01 0.14 0.96 -0.75 4.35 4.69 2hciA1 LEU 27 HB2 -0.05 0.07 0.07 -0.04 1.64 1.70 2hciA1 LEU 27 HB3 -0.02 -0.15 -0.12 -0.04 1.64 1.31 2hciA1 LEU 27 HG -0.01 -0.01 -0.02 -0.04 1.64 1.55 2hciA1 LEU 27 HD13 -0.01 0.00 -0.14 -0.04 0.93 0.74 2hciA1 LEU 27 HD23 -0.03 0.03 -0.07 -0.04 0.89 0.78 2hciA1 ALA 28 H 0.00 0.14 -0.06 -0.55 8.40 7.93 2hciA1 ALA 28 HA 0.00 0.42 0.18 -0.75 4.34 4.19 2hciA1 ALA 28 HB3 0.01 -0.01 -0.13 -0.04 1.41 1.24 2hciA1 ASN 29 H -0.01 0.01 -0.27 -0.55 8.53 7.72 2hciA1 ASN 29 HA -0.00 0.18 0.48 -0.75 4.76 4.67 2hciA1 ASN 29 HB2 -0.00 0.05 0.13 -0.04 2.88 3.01 2hciA1 ASN 29 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.76 2hciA1 ASN 29 HD21 -0.01 0.01 -0.04 -0.04 7.03 6.96 2hciA1 ASN 29 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 2hciA1 GLU 30 H -0.02 0.35 -0.57 -0.55 8.60 7.81 2hciA1 GLU 30 HA -0.02 0.20 0.81 -0.75 4.29 4.53 2hciA1 GLU 30 HB2 -0.06 0.02 0.11 -0.04 2.09 2.12 2hciA1 GLU 30 HB3 -0.06 0.01 0.19 -0.04 1.99 2.08 2hciA1 GLU 30 HG2 -0.04 0.08 -0.04 -0.04 2.34 2.30 2hciA1 GLU 30 HG3 -0.04 -0.14 -0.26 -0.04 2.34 1.86 2hciA1 GLY 31 H -0.01 0.41 -0.17 -0.55 8.43 8.12 2hciA1 GLY 31 HA2 0.01 0.01 0.27 -0.51 4.01 3.78 2hciA1 GLY 31 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 2hciA1 CYS 32 H 0.00 0.09 -0.11 -0.55 8.50 7.93 2hciA1 CYS 32 HA 0.01 0.07 0.57 -0.75 4.58 4.48 2hciA1 CYS 32 HB2 0.00 0.01 -0.11 -0.04 2.97 2.83 2hciA1 CYS 32 HB3 0.01 -0.04 0.05 -0.04 2.97 2.96 2hciA1 ASP 33 H 0.00 0.10 0.14 -0.55 8.40 8.09 2hciA1 ASP 33 HA 0.00 0.16 0.44 -0.75 4.63 4.47 2hciA1 ASP 33 HB2 -0.01 -0.01 0.12 -0.04 2.71 2.77 2hciA1 ASP 33 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 2hciA1 ILE 34 H -0.00 0.15 -0.12 -0.55 8.25 7.73 2hciA1 ILE 34 HA 0.02 0.17 0.91 -0.75 4.18 4.53 2hciA1 ILE 34 HB 0.04 0.02 0.03 -0.04 1.89 1.94 2hciA1 ILE 34 HG12 -0.05 0.02 -0.10 -0.04 1.49 1.32 2hciA1 ILE 34 HG13 0.01 0.01 -0.47 -0.04 1.21 0.72 2hciA1 ILE 34 HG23 -0.04 -0.00 -0.20 -0.04 0.93 0.64 2hciA1 ILE 34 HD13 -0.35 -0.00 -0.35 -0.04 0.88 0.13 2hciA1 ASN 35 H 0.07 0.12 0.14 -0.55 8.53 8.30 2hciA1 ASN 35 HA 0.03 0.19 0.69 -0.75 4.76 4.92 2hciA1 ASN 35 HB2 0.05 -0.04 0.13 -0.04 2.88 2.98 2hciA1 ASN 35 HB3 0.02 0.07 0.09 -0.04 2.79 2.93 2hciA1 ASN 35 HD21 0.01 0.02 0.04 -0.04 7.03 7.05 2hciA1 ASN 35 HD22 0.02 0.02 0.04 -0.04 7.74 7.78 2hciA1 ALA 36 H 0.03 0.64 0.39 -0.55 8.40 8.92 2hciA1 ALA 36 HA 0.09 0.15 0.64 -0.75 4.34 4.47 2hciA1 ALA 36 HB3 0.15 0.00 -0.08 -0.04 1.41 1.44 2hciA1 ILE 37 H -0.12 0.56 0.27 -0.55 8.25 8.41 2hciA1 ILE 37 HA -0.14 0.22 0.98 -0.75 4.18 4.50 2hciA1 ILE 37 HB -0.45 -0.08 0.02 -0.04 1.89 1.34 2hciA1 ILE 37 HG12 -0.17 -0.09 -0.17 -0.04 1.49 1.01 2hciA1 ILE 37 HG13 -0.28 0.02 -0.13 -0.04 1.21 0.79 2hciA1 ILE 37 HG23 -0.84 0.02 -0.19 -0.04 0.93 -0.13 2hciA1 ILE 37 HD13 -0.14 0.03 -0.01 -0.04 0.88 0.72 2hciA1 ILE 38 H -0.15 0.79 0.30 -0.55 8.25 8.64 2hciA1 ILE 38 HA -0.10 0.25 0.96 -0.75 4.18 4.54 2hciA1 ILE 38 HB -0.06 -0.04 0.18 -0.04 1.89 1.93 2hciA1 ILE 38 HG12 0.02 -0.03 -0.13 -0.04 1.49 1.32 2hciA1 ILE 38 HG13 -0.01 -0.05 -0.21 -0.04 1.21 0.90 2hciA1 ILE 38 HG23 0.02 0.00 -0.20 -0.04 0.93 0.71 2hciA1 ILE 38 HD13 0.08 0.00 -0.10 -0.04 0.88 0.82 2hciA1 PHE 39 H 0.01 0.62 0.33 -0.55 8.34 8.75 2hciA1 PHE 39 HA -0.12 0.23 0.96 -0.75 4.62 4.94 2hciA1 PHE 39 HB2 0.00 -0.06 0.15 -0.04 3.15 3.20 2hciA1 PHE 39 HB3 0.00 0.06 0.04 -0.04 3.06 3.12 2hciA1 PHE 39 HD2 0.01 0.11 -0.01 -0.04 7.28 7.35 2hciA1 PHE 39 HE2 -0.15 -0.03 -0.12 -0.04 7.38 7.04 2hciA1 PHE 39 HZ -0.23 0.09 0.01 -0.04 7.32 7.14 2hciA1 HIS 40 H 0.11 0.60 0.21 -0.55 8.41 8.78 2hciA1 HIS 40 HA 0.11 0.10 0.70 -0.75 4.63 4.78 2hciA1 HIS 40 HB2 0.10 -0.08 -0.09 -0.04 3.26 3.15 2hciA1 HIS 40 HB3 0.07 0.09 -0.08 -0.04 3.20 3.24 2hciA1 HIS 40 HD2 0.02 -0.04 -0.32 -0.04 6.97 6.59 2hciA1 HIS 40 HE1 0.06 -0.00 -0.16 -0.04 7.75 7.59 2hciA1 THR 41 H 0.17 0.19 0.05 -0.55 8.28 8.14 2hciA1 THR 41 HA 0.13 0.31 0.97 -0.75 4.39 5.05 2hciA1 THR 41 HB 0.11 0.04 0.21 -0.04 4.32 4.64 2hciA1 THR 41 HG23 0.11 0.04 -0.15 -0.04 1.22 1.17 2hciA1 LYS 42 H 0.10 0.27 0.17 -0.55 8.42 8.41 2hciA1 LYS 42 HA 0.06 0.14 0.45 -0.75 4.32 4.21 2hciA1 LYS 42 HB2 0.04 0.03 0.04 -0.04 1.87 1.94 2hciA1 LYS 42 HB3 0.05 0.05 0.10 -0.04 1.79 1.95 2hciA1 LYS 42 HG2 0.10 -0.10 0.14 -0.04 1.46 1.56 2hciA1 LYS 42 HG3 0.07 0.02 0.02 -0.04 1.46 1.53 2hciA1 LYS 42 HD2 0.05 0.03 0.02 -0.04 1.69 1.75 2hciA1 LYS 42 HD3 0.09 -0.01 0.03 -0.04 1.68 1.75 2hciA1 LYS 42 HE2 0.20 -0.02 0.09 -0.04 2.99 3.21 2hciA1 LYS 42 HE3 0.11 -0.04 0.03 -0.04 2.99 3.05 2hciA1 LYS 43 H 0.05 0.06 -0.21 -0.55 8.42 7.77 2hciA1 LYS 43 HA 0.03 0.20 0.61 -0.75 4.32 4.41 2hciA1 LYS 43 HB2 0.02 -0.04 0.04 -0.04 1.87 1.85 2hciA1 LYS 43 HB3 0.01 0.05 0.16 -0.04 1.79 1.97 2hciA1 LYS 43 HG2 0.01 0.06 0.00 -0.04 1.46 1.50 2hciA1 LYS 43 HG3 0.03 -0.07 -0.01 -0.04 1.46 1.37 2hciA1 LYS 43 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 2hciA1 LYS 43 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 2hciA1 LYS 43 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 2hciA1 LYS 43 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2hciA1 LYS 44 H 0.05 0.38 -0.64 -0.55 8.42 7.66 2hciA1 LYS 44 HA 0.05 0.04 0.20 -0.75 4.32 3.85 2hciA1 LYS 44 HB2 0.02 0.01 -0.43 -0.04 1.87 1.43 2hciA1 LYS 44 HB3 0.02 0.08 -0.15 -0.04 1.79 1.71 2hciA1 LYS 44 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 2hciA1 LYS 44 HG3 0.01 -0.03 0.07 -0.04 1.46 1.46 2hciA1 LYS 44 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 2hciA1 LYS 44 HD3 -0.00 0.02 -0.00 -0.04 1.68 1.65 2hciA1 LYS 44 HE2 0.01 0.03 -0.04 -0.04 2.99 2.95 2hciA1 LYS 44 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2hciA1 LEU 45 H 0.05 -0.03 -0.85 -0.55 8.37 6.99 2hciA1 LEU 45 HA 0.06 0.15 0.88 -0.75 4.35 4.68 2hciA1 LEU 45 HB2 0.03 -0.10 0.05 -0.04 1.64 1.59 2hciA1 LEU 45 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 2hciA1 LEU 45 HG 0.02 0.18 -0.09 -0.04 1.64 1.72 2hciA1 LEU 45 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2hciA1 LEU 45 HD23 0.03 0.01 0.06 -0.04 0.89 0.94 2hciA1 SER 46 H 0.10 0.18 0.05 -0.55 8.46 8.24 2hciA1 SER 46 HA 0.15 0.25 0.85 -0.75 4.49 4.98 2hciA1 SER 46 HB2 0.14 -0.04 -0.01 -0.04 3.95 4.00 2hciA1 SER 46 HB3 0.12 0.02 -0.06 -0.04 3.93 3.97 2hciA1 VAL 47 H 0.14 0.52 0.31 -0.55 8.24 8.65 2hciA1 VAL 47 HA 0.10 0.17 0.89 -0.75 4.13 4.53 2hciA1 VAL 47 HB 0.14 -0.02 0.03 -0.04 2.12 2.23 2hciA1 VAL 47 HG13 0.10 0.02 -0.25 -0.04 0.97 0.79 2hciA1 VAL 47 HG23 0.25 0.00 -0.08 -0.04 0.95 1.08 2hciA1 CYS 48 H 0.10 0.14 0.21 -0.55 8.50 8.40 2hciA1 CYS 48 HA 0.06 0.19 0.83 -0.75 4.58 4.90 2hciA1 CYS 48 HB2 0.11 -0.06 0.28 -0.04 2.97 3.26 2hciA1 CYS 48 HB3 0.16 0.10 0.08 -0.04 2.97 3.27 2hciA1 ALA 49 H 0.01 0.67 0.44 -0.55 8.40 8.98 2hciA1 ALA 49 HA 0.07 0.14 0.92 -0.75 4.34 4.71 2hciA1 ALA 49 HB3 0.06 0.01 -0.03 -0.04 1.41 1.41 2hciA1 ASN 50 H -0.23 0.17 0.19 -0.55 8.53 8.12 2hciA1 ASN 50 HA -1.11 0.25 0.64 -0.75 4.76 3.79 2hciA1 ASN 50 HB2 -0.74 0.09 0.15 -0.04 2.88 2.35 2hciA1 ASN 50 HB3 -0.25 -0.08 0.23 -0.04 2.79 2.66 2hciA1 ASN 50 HD21 -0.00 0.05 0.01 -0.04 7.03 7.05 2hciA1 ASN 50 HD22 -0.07 0.05 0.04 -0.04 7.74 7.72 2hciA1 PRO 51 HA -0.12 0.08 0.20 -0.51 4.44 4.09 2hciA1 PRO 51 HB2 -0.05 0.05 -0.14 -0.04 2.28 2.10 2hciA1 PRO 51 HB3 -0.08 0.06 -0.02 -0.04 2.02 1.94 2hciA1 PRO 51 HG2 -0.02 0.02 -0.16 -0.04 2.03 1.84 2hciA1 PRO 51 HG3 -0.07 -0.04 -0.19 -0.04 2.03 1.69 2hciA1 PRO 51 HD2 -0.13 0.09 0.11 -0.04 3.68 3.71 2hciA1 PRO 51 HD3 -0.21 0.29 0.28 -0.04 3.65 3.96 2hciA1 LYS 52 H -0.12 0.01 -0.49 -0.55 8.42 7.27 2hciA1 LYS 52 HA -0.03 0.15 0.44 -0.75 4.32 4.13 2hciA1 LYS 52 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.74 2hciA1 LYS 52 HB3 -0.01 0.03 -0.02 -0.04 1.79 1.74 2hciA1 LYS 52 HG2 -0.02 -0.05 -0.03 -0.04 1.46 1.32 2hciA1 LYS 52 HG3 0.00 0.03 0.00 -0.04 1.46 1.45 2hciA1 LYS 52 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2hciA1 LYS 52 HD3 -0.01 0.03 -0.04 -0.04 1.68 1.61 2hciA1 LYS 52 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.94 2hciA1 LYS 52 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 2hciA1 GLN 53 H -0.06 0.13 -0.14 -0.55 8.47 7.86 2hciA1 GLN 53 HA 0.02 0.07 0.48 -0.75 4.36 4.17 2hciA1 GLN 53 HB2 0.04 0.17 0.18 -0.04 2.15 2.49 2hciA1 GLN 53 HB3 0.12 -0.15 0.05 -0.04 2.02 1.99 2hciA1 GLN 53 HG2 0.02 0.04 0.08 -0.04 2.40 2.50 2hciA1 GLN 53 HG3 -0.03 -0.04 0.08 -0.04 2.39 2.36 2hciA1 GLN 53 HE21 0.03 0.09 0.06 -0.04 6.97 7.11 2hciA1 GLN 53 HE22 0.01 0.01 0.05 -0.04 7.69 7.72 2hciA1 THR 54 H 0.05 0.18 0.21 -0.55 8.28 8.17 2hciA1 THR 54 HA 0.04 0.14 0.45 -0.75 4.39 4.27 2hciA1 THR 54 HB 0.06 -0.05 0.15 -0.04 4.32 4.43 2hciA1 THR 54 HG23 0.01 0.02 -0.10 -0.04 1.22 1.11 2hciA1 TRP 55 H 0.27 0.09 -0.12 -0.55 7.97 7.67 2hciA1 TRP 55 HA 0.05 0.09 0.37 -0.75 4.62 4.38 2hciA1 TRP 55 HB2 -0.01 0.03 0.10 -0.04 3.23 3.31 2hciA1 TRP 55 HB3 0.02 -0.04 0.06 -0.04 3.23 3.22 2hciA1 TRP 55 HD1 0.03 -0.00 -0.08 -0.04 7.22 7.13 2hciA1 TRP 55 HE1 -0.03 0.04 -0.03 -0.04 10.20 10.13 2hciA1 TRP 55 HE3 -0.00 -0.03 0.03 -0.04 7.59 7.55 2hciA1 TRP 55 HZ2 -0.06 0.08 0.00 -0.04 7.44 7.42 2hciA1 TRP 55 HZ3 0.13 0.02 0.00 -0.04 7.13 7.24 2hciA1 TRP 55 HH2 -0.02 0.00 0.01 -0.04 7.19 7.15 2hciA1 VAL 56 H 0.18 0.09 -0.37 -0.55 8.24 7.58 2hciA1 VAL 56 HA 0.05 0.04 0.34 -0.75 4.13 3.80 2hciA1 VAL 56 HB 0.01 0.20 0.06 -0.04 2.12 2.35 2hciA1 VAL 56 HG13 -0.06 -0.02 -0.29 -0.04 0.97 0.56 2hciA1 VAL 56 HG23 0.15 -0.04 0.01 -0.04 0.95 1.03 2hciA1 LYS 57 H 0.01 0.50 -0.11 -0.55 8.42 8.26 2hciA1 LYS 57 HA -0.08 0.02 0.39 -0.75 4.32 3.89 2hciA1 LYS 57 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 2hciA1 LYS 57 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.71 2hciA1 LYS 57 HG2 -0.05 -0.05 0.03 -0.04 1.46 1.35 2hciA1 LYS 57 HG3 -0.02 0.16 -0.07 -0.04 1.46 1.48 2hciA1 LYS 57 HD2 -0.00 -0.04 -0.05 -0.04 1.69 1.55 2hciA1 LYS 57 HD3 -0.01 -0.06 -0.01 -0.04 1.68 1.56 2hciA1 LYS 57 HE2 -0.01 0.09 -0.00 -0.04 2.99 3.02 2hciA1 LYS 57 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.86 2hciA1 TYR 58 H 0.09 0.53 -0.24 -0.55 8.29 8.11 2hciA1 TYR 58 HA -0.09 0.00 0.42 -0.75 4.56 4.14 2hciA1 TYR 58 HB2 -0.03 0.03 0.11 -0.04 3.06 3.13 2hciA1 TYR 58 HB3 -0.21 0.19 0.22 -0.04 2.98 3.14 2hciA1 TYR 58 HD2 -0.31 0.01 0.02 -0.04 7.15 6.83 2hciA1 TYR 58 HE2 0.03 -0.00 -0.02 -0.04 6.85 6.81 2hciA1 ILE 59 H -0.31 0.54 -0.04 -0.55 8.25 7.89 2hciA1 ILE 59 HA -0.58 0.01 0.35 -0.75 4.18 3.21 2hciA1 ILE 59 HB -0.42 0.07 0.14 -0.04 1.89 1.65 2hciA1 ILE 59 HG12 -0.89 -0.04 0.06 -0.04 1.49 0.57 2hciA1 ILE 59 HG13 -1.16 0.11 0.12 -0.04 1.21 0.23 2hciA1 ILE 59 HG23 -0.56 -0.01 -0.13 -0.04 0.93 0.20 2hciA1 ILE 59 HD13 -1.15 -0.02 -0.03 -0.04 0.88 -0.36 2hciA1 VAL 60 H -0.13 0.52 -0.17 -0.55 8.24 7.91 2hciA1 VAL 60 HA -0.23 0.01 0.48 -0.75 4.13 3.63 2hciA1 VAL 60 HB -0.26 0.12 0.12 -0.04 2.12 2.05 2hciA1 VAL 60 HG13 -0.58 -0.02 -0.16 -0.04 0.97 0.18 2hciA1 VAL 60 HG23 -0.58 0.01 -0.03 -0.04 0.95 0.32 2hciA1 ARG 61 H -0.13 0.63 -0.10 -0.55 8.46 8.30 2hciA1 ARG 61 HA -0.06 -0.00 0.48 -0.75 4.34 4.00 2hciA1 ARG 61 HB2 -0.05 0.11 0.20 -0.04 1.90 2.11 2hciA1 ARG 61 HB3 -0.04 -0.05 0.03 -0.04 1.80 1.71 2hciA1 ARG 61 HG2 -0.05 -0.05 0.00 -0.04 1.67 1.54 2hciA1 ARG 61 HG3 -0.02 0.01 0.00 -0.04 1.67 1.62 2hciA1 ARG 61 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2hciA1 ARG 61 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 2hciA1 LEU 62 H -0.24 0.64 -0.09 -0.55 8.37 8.13 2hciA1 LEU 62 HA -0.14 -0.02 0.38 -0.75 4.35 3.82 2hciA1 LEU 62 HB2 -0.36 0.12 0.20 -0.04 1.64 1.55 2hciA1 LEU 62 HB3 -0.24 -0.03 -0.00 -0.04 1.64 1.33 2hciA1 LEU 62 HG -0.70 0.11 0.01 -0.04 1.64 1.02 2hciA1 LEU 62 HD13 -0.66 -0.02 -0.04 -0.04 0.93 0.16 2hciA1 LEU 62 HD23 -0.18 -0.02 -0.01 -0.04 0.89 0.64 2hciA1 LEU 63 H -0.11 0.57 -0.17 -0.55 8.37 8.12 2hciA1 LEU 63 HA -0.02 0.03 0.40 -0.75 4.35 4.00 2hciA1 LEU 63 HB2 0.08 0.13 0.15 -0.04 1.64 1.96 2hciA1 LEU 63 HB3 0.13 -0.04 -0.04 -0.04 1.64 1.64 2hciA1 LEU 63 HG -0.04 0.07 -0.01 -0.04 1.64 1.63 2hciA1 LEU 63 HD13 0.26 -0.05 -0.20 -0.04 0.93 0.89 2hciA1 LEU 63 HD23 0.05 0.02 -0.20 -0.04 0.89 0.71 2hciA1 SER 64 H 0.01 0.45 -0.15 -0.55 8.46 8.23 2hciA1 SER 64 HA 0.05 0.02 0.51 -0.75 4.49 4.32 2hciA1 SER 64 HB2 0.07 -0.04 0.10 -0.04 3.95 4.04 2hciA1 SER 64 HB3 0.01 0.10 0.17 -0.04 3.93 4.17 2hciA1 LYS 65 H -0.02 0.65 -0.03 -0.55 8.42 8.47 2hciA1 LYS 65 HA -0.01 -0.00 0.49 -0.75 4.32 4.04 2hciA1 LYS 65 HB2 -0.04 0.06 0.09 -0.04 1.87 1.94 2hciA1 LYS 65 HB3 -0.02 -0.02 0.01 -0.04 1.79 1.72 2hciA1 LYS 65 HG2 -0.01 -0.06 0.02 -0.04 1.46 1.37 2hciA1 LYS 65 HG3 -0.03 0.28 0.06 -0.04 1.46 1.73 2hciA1 LYS 65 HD2 -0.03 -0.05 -0.12 -0.04 1.69 1.45 2hciA1 LYS 65 HD3 -0.03 -0.00 -0.04 -0.04 1.68 1.57 2hciA1 LYS 65 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.89 2hciA1 LYS 65 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 2hciA1 LYS 66 H -0.03 0.57 -0.17 -0.55 8.42 8.25 2hciA1 LYS 66 HA -0.02 0.01 0.54 -0.75 4.32 4.09 2hciA1 LYS 66 HB2 -0.02 0.18 0.18 -0.04 1.87 2.17 2hciA1 LYS 66 HB3 -0.01 -0.05 -0.00 -0.04 1.79 1.68 2hciA1 LYS 66 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 2hciA1 LYS 66 HG3 -0.04 -0.04 0.03 -0.04 1.46 1.37 2hciA1 LYS 66 HD2 -0.07 0.08 -0.18 -0.04 1.69 1.47 2hciA1 LYS 66 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 2hciA1 LYS 66 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2hciA1 LYS 66 HE3 -0.06 -0.05 -0.04 -0.04 2.99 2.81 2hciA1 VAL 67 H 0.01 0.37 -0.15 -0.55 8.24 7.91 2hciA1 VAL 67 HA 0.00 -0.02 0.38 -0.75 4.13 3.74 2hciA1 VAL 67 HB 0.02 0.08 0.18 -0.04 2.12 2.36 2hciA1 VAL 67 HG13 0.01 -0.03 -0.06 -0.04 0.97 0.85 2hciA1 VAL 67 HG23 0.02 0.05 0.09 -0.04 0.95 1.07 2hciA1 LYS 68 H 0.00 0.54 -0.10 -0.55 8.42 8.31 2hciA1 LYS 68 HA 0.00 -0.09 0.32 -0.75 4.32 3.80 2hciA1 ASN 69 H -0.00 0.45 -0.36 -0.55 8.53 8.07 2hciA1 ASN 69 HA -0.00 0.17 0.06 -0.75 4.76 4.23