============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 19 1.000 -3.819 7.867 -2.709 -99.200 -91.000 HIS 25 0.900 -11.150 6.031 -0.191 -99.200 -91.000 TRP 40 1.040 5.409 -5.623 -0.053 -99.200 -91.000 TRP6 40 1.020 5.047 -3.293 -0.141 -99.200 -91.000 TRP 48 1.040 2.616 2.923 0.278 -99.200 -91.000 TRP6 48 1.020 1.180 4.082 -1.193 -99.200 -91.000 PHE 49 1.000 -3.448 1.469 -2.113 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2mA20 GLY 1 HA2 0.01 0.01 0.14 -0.51 4.01 3.66 1x2mA20 GLY 1 HA3 0.01 -0.10 0.22 -0.51 4.01 3.63 1x2mA20 SER 2 H 0.02 0.10 0.05 -0.55 8.46 8.09 1x2mA20 SER 2 HA 0.03 -0.05 0.28 -0.75 4.49 3.99 1x2mA20 SER 2 HB2 0.05 -0.04 0.15 -0.04 3.95 4.06 1x2mA20 SER 2 HB3 0.03 -0.00 0.01 -0.04 3.93 3.93 1x2mA20 SER 3 H 0.02 0.05 -0.57 -0.55 8.46 7.42 1x2mA20 SER 3 HA 0.02 -0.03 0.51 -0.75 4.49 4.23 1x2mA20 SER 3 HB2 0.02 -0.08 0.02 -0.04 3.95 3.86 1x2mA20 SER 3 HB3 0.02 0.24 -0.21 -0.04 3.93 3.95 1x2mA20 GLY 4 H 0.02 0.12 -0.07 -0.55 8.43 7.95 1x2mA20 GLY 4 HA2 0.01 0.08 0.35 -0.51 4.01 3.94 1x2mA20 GLY 4 HA3 0.01 0.13 0.51 -0.51 4.01 4.15 1x2mA20 SER 5 H 0.02 0.16 -0.07 -0.55 8.46 8.02 1x2mA20 SER 5 HA 0.01 0.24 0.96 -0.75 4.49 4.94 1x2mA20 SER 5 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 1x2mA20 SER 5 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 1x2mA20 SER 6 H 0.01 0.34 0.03 -0.55 8.46 8.29 1x2mA20 SER 6 HA 0.00 0.05 0.79 -0.75 4.49 4.59 1x2mA20 SER 6 HB2 0.02 -0.03 -0.25 -0.04 3.95 3.65 1x2mA20 SER 6 HB3 0.01 0.07 -0.03 -0.04 3.93 3.93 1x2mA20 GLY 7 H -0.02 0.01 0.10 -0.55 8.43 7.97 1x2mA20 GLY 7 HA2 -0.01 0.32 0.92 -0.51 4.01 4.73 1x2mA20 GLY 7 HA3 -0.02 -0.08 0.38 -0.51 4.01 3.78 1x2mA20 THR 8 H -0.03 0.05 0.19 -0.55 8.28 7.95 1x2mA20 THR 8 HA -0.03 0.29 0.94 -0.75 4.39 4.84 1x2mA20 THR 8 HB -0.02 -0.04 0.12 -0.04 4.32 4.33 1x2mA20 THR 8 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.12 1x2mA20 ALA 9 H -0.04 0.00 0.16 -0.55 8.40 7.98 1x2mA20 ALA 9 HA -0.07 0.27 0.85 -0.75 4.34 4.64 1x2mA20 ALA 9 HB3 -0.05 0.02 0.08 -0.04 1.41 1.42 1x2mA20 GLN 10 H -0.06 -0.10 -0.28 -0.55 8.47 7.48 1x2mA20 GLN 10 HA -0.06 0.21 0.38 -0.75 4.36 4.13 1x2mA20 GLN 10 HB2 -0.06 -0.09 0.03 -0.04 2.15 1.99 1x2mA20 GLN 10 HB3 -0.05 -0.06 0.09 -0.04 2.02 1.96 1x2mA20 GLN 10 HG2 -0.03 -0.09 0.06 -0.04 2.40 2.31 1x2mA20 GLN 10 HG3 -0.02 -0.07 0.04 -0.04 2.39 2.29 1x2mA20 GLN 10 HE21 -0.00 -0.02 -0.10 -0.04 6.97 6.80 1x2mA20 GLN 10 HE22 0.00 0.08 -0.02 -0.04 7.69 7.71 1x2mA20 PRO 11 HA -0.39 0.17 0.37 -0.51 4.44 4.09 1x2mA20 PRO 11 HB2 0.03 0.04 -0.01 -0.04 2.28 2.30 1x2mA20 PRO 11 HB3 -0.14 0.18 0.13 -0.04 2.02 2.16 1x2mA20 PRO 11 HG2 0.05 -0.03 0.09 -0.04 2.03 2.10 1x2mA20 PRO 11 HG3 0.08 0.12 0.09 -0.04 2.03 2.29 1x2mA20 PRO 11 HD2 -0.03 -0.01 0.24 -0.04 3.68 3.83 1x2mA20 PRO 11 HD3 -0.04 0.25 0.20 -0.04 3.65 4.02 1x2mA20 ASN 12 H -0.10 0.04 -0.14 -0.55 8.53 7.78 1x2mA20 ASN 12 HA -0.51 0.23 0.70 -0.75 4.76 4.43 1x2mA20 ASN 12 HB2 0.02 -0.00 0.01 -0.04 2.88 2.86 1x2mA20 ASN 12 HB3 0.14 0.09 0.01 -0.04 2.79 2.98 1x2mA20 ASN 12 HD21 0.06 0.07 -0.22 -0.04 7.03 6.90 1x2mA20 ASN 12 HD22 0.19 0.06 -0.07 -0.04 7.74 7.87 1x2mA20 ALA 13 H -0.09 -0.03 -0.11 -0.55 8.40 7.63 1x2mA20 ALA 13 HA -0.04 0.12 0.29 -0.75 4.34 3.96 1x2mA20 ALA 13 HB3 -0.05 0.00 -0.02 -0.04 1.41 1.30 1x2mA20 ILE 14 H -0.16 0.27 -0.39 -0.55 8.25 7.42 1x2mA20 ILE 14 HA -0.09 0.07 0.31 -0.75 4.18 3.72 1x2mA20 ILE 14 HB -0.25 0.01 -0.03 -0.04 1.89 1.58 1x2mA20 ILE 14 HG12 -0.10 0.05 0.04 -0.04 1.49 1.44 1x2mA20 ILE 14 HG13 -0.13 -0.11 -0.12 -0.04 1.21 0.81 1x2mA20 ILE 14 HG23 -0.11 -0.01 -0.13 -0.04 0.93 0.64 1x2mA20 ILE 14 HD13 -0.16 -0.02 -0.11 -0.04 0.88 0.54 1x2mA20 LEU 15 H -0.42 0.21 -0.33 -0.55 8.37 7.28 1x2mA20 LEU 15 HA -0.33 -0.03 0.28 -0.75 4.35 3.52 1x2mA20 LEU 15 HB2 -1.28 0.13 0.13 -0.04 1.64 0.59 1x2mA20 LEU 15 HB3 -2.23 0.00 -0.07 -0.04 1.64 -0.71 1x2mA20 LEU 15 HG -0.66 -0.05 0.05 -0.04 1.64 0.94 1x2mA20 LEU 15 HD13 -1.24 0.05 0.07 -0.04 0.93 -0.24 1x2mA20 LEU 15 HD23 -0.99 -0.01 -0.02 -0.04 0.89 -0.18 1x2mA20 GLU 16 H -0.23 0.52 -0.50 -0.55 8.60 7.85 1x2mA20 GLU 16 HA 0.25 0.00 0.38 -0.75 4.29 4.16 1x2mA20 GLU 16 HB2 0.07 -0.03 0.05 -0.04 2.09 2.15 1x2mA20 GLU 16 HB3 0.04 0.18 0.12 -0.04 1.99 2.29 1x2mA20 GLU 16 HG2 0.12 -0.02 -0.06 -0.04 2.34 2.34 1x2mA20 GLU 16 HG3 0.19 -0.03 0.07 -0.04 2.34 2.53 1x2mA20 LYS 17 H 0.01 0.61 -0.10 -0.55 8.42 8.38 1x2mA20 LYS 17 HA 0.08 0.00 0.54 -0.75 4.32 4.20 1x2mA20 LYS 17 HB2 0.01 0.02 0.14 -0.04 1.87 2.00 1x2mA20 LYS 17 HB3 0.01 0.06 0.19 -0.04 1.79 2.01 1x2mA20 LYS 17 HG2 0.03 -0.02 -0.21 -0.04 1.46 1.21 1x2mA20 LYS 17 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 1x2mA20 LYS 17 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1x2mA20 LYS 17 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.62 1x2mA20 LYS 17 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 1x2mA20 LYS 17 HE3 0.01 0.00 -0.08 -0.04 2.99 2.88 1x2mA20 VAL 18 H 0.08 0.45 -0.02 -0.55 8.24 8.21 1x2mA20 VAL 18 HA 0.10 -0.01 0.31 -0.75 4.13 3.78 1x2mA20 VAL 18 HB 0.34 0.10 -0.02 -0.04 2.12 2.49 1x2mA20 VAL 18 HG13 0.11 -0.02 0.03 -0.04 0.97 1.05 1x2mA20 VAL 18 HG23 0.05 -0.03 -0.05 -0.04 0.95 0.89 1x2mA20 PHE 19 H 0.34 0.09 -1.19 -0.55 8.34 7.03 1x2mA20 PHE 19 HA 0.34 0.29 0.57 -0.75 4.62 5.07 1x2mA20 PHE 19 HB2 0.43 0.10 0.06 -0.04 3.15 3.69 1x2mA20 PHE 19 HB3 0.22 0.12 0.18 -0.04 3.06 3.53 1x2mA20 PHE 19 HD2 0.34 0.04 0.03 -0.04 7.28 7.65 1x2mA20 PHE 19 HE2 0.06 0.02 0.00 -0.04 7.38 7.42 1x2mA20 PHE 19 HZ -0.00 0.02 -0.09 -0.04 7.32 7.21 1x2mA20 THR 20 H 0.26 0.38 0.11 -0.55 8.28 8.49 1x2mA20 THR 20 HA -0.13 0.14 0.69 -0.75 4.39 4.33 1x2mA20 THR 20 HB 0.13 -0.01 0.02 -0.04 4.32 4.42 1x2mA20 THR 20 HG23 0.12 0.07 0.05 -0.04 1.22 1.42 1x2mA20 ALA 21 H 0.09 0.21 0.24 -0.55 8.40 8.40 1x2mA20 ALA 21 HA 0.03 0.02 0.40 -0.75 4.34 4.03 1x2mA20 ALA 21 HB3 0.04 -0.06 0.08 -0.04 1.41 1.44 1x2mA20 ILE 22 H 0.05 0.13 -0.59 -0.55 8.25 7.29 1x2mA20 ILE 22 HA 0.01 0.16 0.85 -0.75 4.18 4.45 1x2mA20 ILE 22 HB 0.06 0.15 0.15 -0.04 1.89 2.20 1x2mA20 ILE 22 HG12 0.04 -0.03 -0.46 -0.04 1.49 1.00 1x2mA20 ILE 22 HG13 0.04 -0.07 -0.10 -0.04 1.21 1.04 1x2mA20 ILE 22 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.78 1x2mA20 ILE 22 HD13 0.01 0.00 -0.08 -0.04 0.88 0.77 1x2mA20 THR 23 H 0.03 0.51 -0.17 -0.55 8.28 8.09 1x2mA20 THR 23 HA -0.06 0.04 0.42 -0.75 4.39 4.04 1x2mA20 THR 23 HB -0.01 0.18 -0.13 -0.04 4.32 4.32 1x2mA20 THR 23 HG23 -0.03 -0.01 -0.30 -0.04 1.22 0.84 1x2mA20 LYS 24 H -0.13 0.06 0.17 -0.55 8.42 7.96 1x2mA20 LYS 24 HA -0.57 0.10 0.58 -0.75 4.32 3.67 1x2mA20 LYS 24 HB2 -0.30 -0.06 0.08 -0.04 1.87 1.55 1x2mA20 LYS 24 HB3 -0.49 -0.01 0.08 -0.04 1.79 1.33 1x2mA20 LYS 24 HG2 -0.35 0.02 0.12 -0.04 1.46 1.22 1x2mA20 LYS 24 HG3 -0.22 -0.02 0.04 -0.04 1.46 1.22 1x2mA20 LYS 24 HD2 -1.05 -0.02 -0.03 -0.04 1.69 0.56 1x2mA20 LYS 24 HD3 -1.85 0.07 -0.21 -0.04 1.68 -0.35 1x2mA20 LYS 24 HE2 -0.24 0.02 -0.02 -0.04 2.99 2.70 1x2mA20 LYS 24 HE3 -0.16 -0.00 -0.03 -0.04 2.99 2.76 1x2mA20 HIS 25 H 0.07 0.02 -0.17 -0.55 8.41 7.78 1x2mA20 HIS 25 HA -0.07 0.23 0.88 -0.75 4.63 4.92 1x2mA20 HIS 25 HB2 -0.04 -0.05 0.16 -0.04 3.26 3.30 1x2mA20 HIS 25 HB3 -0.03 0.01 0.04 -0.04 3.20 3.17 1x2mA20 HIS 25 HD2 0.02 -0.00 -0.04 -0.04 6.97 6.90 1x2mA20 HIS 25 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 1x2mA20 PRO 26 HA -0.09 0.00 0.41 -0.51 4.44 4.25 1x2mA20 PRO 26 HB2 -0.22 -0.06 -0.05 -0.04 2.28 1.90 1x2mA20 PRO 26 HB3 -0.23 0.14 0.04 -0.04 2.02 1.93 1x2mA20 PRO 26 HG2 -0.81 -0.08 0.05 -0.04 2.03 1.15 1x2mA20 PRO 26 HG3 -2.18 0.06 -0.01 -0.04 2.03 -0.13 1x2mA20 PRO 26 HD2 -0.43 0.08 0.19 -0.04 3.68 3.48 1x2mA20 PRO 26 HD3 -0.40 0.39 -0.40 -0.04 3.65 3.20 1x2mA20 ASP 27 H -0.04 0.09 0.17 -0.55 8.40 8.07 1x2mA20 ASP 27 HA -0.02 0.21 0.49 -0.75 4.63 4.56 1x2mA20 ASP 27 HB2 -0.01 0.15 0.15 -0.04 2.71 2.96 1x2mA20 ASP 27 HB3 -0.01 -0.16 0.07 -0.04 2.70 2.56 1x2mA20 GLU 28 H 0.00 0.19 0.17 -0.55 8.60 8.41 1x2mA20 GLU 28 HA 0.02 0.14 0.40 -0.75 4.29 4.10 1x2mA20 GLU 28 HB2 0.02 0.03 0.04 -0.04 2.09 2.14 1x2mA20 GLU 28 HB3 0.02 0.08 0.15 -0.04 1.99 2.19 1x2mA20 GLU 28 HG2 0.00 -0.07 0.18 -0.04 2.34 2.42 1x2mA20 GLU 28 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 1x2mA20 LYS 29 H 0.00 0.11 -0.06 -0.55 8.42 7.92 1x2mA20 LYS 29 HA 0.01 0.08 0.36 -0.75 4.32 4.01 1x2mA20 LYS 29 HB2 -0.00 -0.02 0.04 -0.04 1.87 1.84 1x2mA20 LYS 29 HB3 0.00 0.07 0.01 -0.04 1.79 1.83 1x2mA20 LYS 29 HG2 0.00 -0.09 0.09 -0.04 1.46 1.42 1x2mA20 LYS 29 HG3 0.00 0.07 0.04 -0.04 1.46 1.52 1x2mA20 LYS 29 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1x2mA20 LYS 29 HD3 0.00 0.03 0.01 -0.04 1.68 1.68 1x2mA20 LYS 29 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 1x2mA20 LYS 29 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 1x2mA20 ARG 30 H -0.00 0.00 -0.47 -0.55 8.46 7.44 1x2mA20 ARG 30 HA 0.00 0.06 0.34 -0.75 4.34 3.98 1x2mA20 ARG 30 HB2 -0.02 -0.13 0.10 -0.04 1.90 1.81 1x2mA20 ARG 30 HB3 -0.03 0.13 0.03 -0.04 1.80 1.89 1x2mA20 ARG 30 HG2 0.01 0.05 -0.10 -0.04 1.67 1.59 1x2mA20 ARG 30 HG3 0.00 -0.01 0.02 -0.04 1.67 1.65 1x2mA20 ARG 30 HD2 -0.03 -0.15 0.06 -0.04 3.22 3.06 1x2mA20 ARG 30 HD3 0.00 0.11 -0.01 -0.04 3.22 3.29 1x2mA20 LEU 31 H 0.01 0.51 -0.12 -0.55 8.37 8.21 1x2mA20 LEU 31 HA 0.10 0.01 0.32 -0.75 4.35 4.02 1x2mA20 LEU 31 HB2 0.06 0.08 0.14 -0.04 1.64 1.87 1x2mA20 LEU 31 HB3 0.13 -0.08 0.06 -0.04 1.64 1.70 1x2mA20 LEU 31 HG -0.02 0.13 -0.02 -0.04 1.64 1.69 1x2mA20 LEU 31 HD13 0.05 0.00 -0.02 -0.04 0.93 0.92 1x2mA20 LEU 31 HD23 0.16 -0.02 -0.05 -0.04 0.89 0.94 1x2mA20 GLU 32 H 0.02 0.48 -0.31 -0.55 8.60 8.24 1x2mA20 GLU 32 HA 0.02 -0.07 0.35 -0.75 4.29 3.84 1x2mA20 GLU 32 HB2 0.01 0.04 0.18 -0.04 2.09 2.27 1x2mA20 GLU 32 HB3 0.00 0.06 0.14 -0.04 1.99 2.15 1x2mA20 GLU 32 HG2 0.01 -0.07 0.06 -0.04 2.34 2.30 1x2mA20 GLU 32 HG3 0.01 -0.03 0.02 -0.04 2.34 2.31 1x2mA20 GLY 33 H -0.00 0.41 -0.10 -0.55 8.43 8.19 1x2mA20 GLY 33 HA2 -0.02 -0.01 0.37 -0.51 4.01 3.84 1x2mA20 GLY 33 HA3 -0.02 0.07 0.33 -0.51 4.01 3.88 1x2mA20 LEU 34 H -0.02 0.39 -0.29 -0.55 8.37 7.91 1x2mA20 LEU 34 HA -0.12 -0.03 0.49 -0.75 4.35 3.93 1x2mA20 LEU 34 HB2 -0.01 0.26 0.20 -0.04 1.64 2.04 1x2mA20 LEU 34 HB3 -0.18 -0.09 -0.02 -0.04 1.64 1.31 1x2mA20 LEU 34 HG -0.03 0.02 -0.01 -0.04 1.64 1.57 1x2mA20 LEU 34 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 1x2mA20 LEU 34 HD23 -0.21 -0.03 -0.04 -0.04 0.89 0.58 1x2mA20 SER 35 H -0.03 0.59 -0.06 -0.55 8.46 8.41 1x2mA20 SER 35 HA -0.05 -0.03 0.30 -0.75 4.49 3.96 1x2mA20 SER 35 HB2 0.02 -0.16 0.12 -0.04 3.95 3.89 1x2mA20 SER 35 HB3 -0.01 0.14 0.11 -0.04 3.93 4.13 1x2mA20 LYS 36 H -0.07 0.32 -0.76 -0.55 8.42 7.35 1x2mA20 LYS 36 HA -0.06 0.07 0.58 -0.75 4.32 4.16 1x2mA20 LYS 36 HB2 -0.04 -0.03 0.08 -0.04 1.87 1.84 1x2mA20 LYS 36 HB3 -0.06 0.05 0.18 -0.04 1.79 1.92 1x2mA20 LYS 36 HG2 -0.05 0.02 -0.13 -0.04 1.46 1.26 1x2mA20 LYS 36 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.38 1x2mA20 LYS 36 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 1x2mA20 LYS 36 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.56 1x2mA20 LYS 36 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.90 1x2mA20 LYS 36 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1x2mA20 GLN 37 H -0.13 0.19 0.17 -0.55 8.47 8.15 1x2mA20 GLN 37 HA -0.14 0.03 0.43 -0.75 4.36 3.94 1x2mA20 GLN 37 HB2 -0.21 -0.06 0.22 -0.04 2.15 2.06 1x2mA20 GLN 37 HB3 -0.19 0.05 0.03 -0.04 2.02 1.87 1x2mA20 GLN 37 HG2 -0.10 -0.01 0.13 -0.04 2.40 2.38 1x2mA20 GLN 37 HG3 -0.11 -0.03 0.05 -0.04 2.39 2.26 1x2mA20 GLN 37 HE21 -0.06 -0.04 0.03 -0.04 6.97 6.85 1x2mA20 GLN 37 HE22 -0.08 0.01 0.00 -0.04 7.69 7.58 1x2mA20 LEU 38 H -0.39 0.57 0.02 -0.55 8.37 8.02 1x2mA20 LEU 38 HA -0.82 0.04 0.47 -0.75 4.35 3.27 1x2mA20 LEU 38 HB2 -1.03 -0.10 -0.13 -0.04 1.64 0.33 1x2mA20 LEU 38 HB3 -2.91 -0.02 0.01 -0.04 1.64 -1.31 1x2mA20 LEU 38 HG -0.50 0.03 0.04 -0.04 1.64 1.17 1x2mA20 LEU 38 HD13 -0.50 -0.02 -0.07 -0.04 0.93 0.30 1x2mA20 LEU 38 HD23 -0.71 -0.02 0.06 -0.04 0.89 0.17 1x2mA20 ASP 39 H -0.31 0.17 -0.62 -0.55 8.40 7.09 1x2mA20 ASP 39 HA -0.05 0.18 0.39 -0.75 4.63 4.40 1x2mA20 ASP 39 HB2 0.11 0.09 0.30 -0.04 2.71 3.17 1x2mA20 ASP 39 HB3 0.05 -0.12 0.19 -0.04 2.70 2.78 1x2mA20 TRP 40 H -0.15 0.03 -0.17 -0.55 7.97 7.13 1x2mA20 TRP 40 HA 0.00 0.21 0.88 -0.75 4.62 4.96 1x2mA20 TRP 40 HB2 0.00 -0.04 -0.21 -0.04 3.23 2.94 1x2mA20 TRP 40 HB3 0.01 -0.10 0.02 -0.04 3.23 3.11 1x2mA20 TRP 40 HD1 -0.01 0.20 -0.79 -0.04 7.22 6.58 1x2mA20 TRP 40 HE1 -0.03 -0.01 0.00 -0.04 10.20 10.13 1x2mA20 TRP 40 HE3 -0.02 -0.06 -0.24 -0.04 7.59 7.24 1x2mA20 TRP 40 HZ2 -0.05 -0.03 -0.00 -0.04 7.44 7.31 1x2mA20 TRP 40 HZ3 -0.15 -0.01 -0.02 -0.04 7.13 6.91 1x2mA20 TRP 40 HH2 -0.14 -0.05 -0.08 -0.04 7.19 6.88 1x2mA20 ASP 41 H 0.22 0.14 0.14 -0.55 8.40 8.35 1x2mA20 ASP 41 HA 0.10 0.20 0.54 -0.75 4.63 4.71 1x2mA20 ASP 41 HB2 0.09 -0.10 0.17 -0.04 2.71 2.82 1x2mA20 ASP 41 HB3 0.07 -0.01 0.12 -0.04 2.70 2.85 1x2mA20 VAL 42 H 0.07 0.24 0.18 -0.55 8.24 8.19 1x2mA20 VAL 42 HA 0.09 0.11 0.27 -0.75 4.13 3.85 1x2mA20 VAL 42 HB 0.06 -0.02 0.07 -0.04 2.12 2.18 1x2mA20 VAL 42 HG13 0.05 0.01 -0.02 -0.04 0.97 0.97 1x2mA20 VAL 42 HG23 0.04 0.02 0.09 -0.04 0.95 1.06 1x2mA20 ARG 43 H 0.09 -0.01 -0.59 -0.55 8.46 7.40 1x2mA20 ARG 43 HA 0.10 0.15 0.64 -0.75 4.34 4.47 1x2mA20 ARG 43 HB2 0.06 -0.03 0.03 -0.04 1.90 1.91 1x2mA20 ARG 43 HB3 0.06 0.06 -0.02 -0.04 1.80 1.86 1x2mA20 ARG 43 HG2 0.05 -0.07 -0.08 -0.04 1.67 1.53 1x2mA20 ARG 43 HG3 0.04 0.05 -0.01 -0.04 1.67 1.71 1x2mA20 ARG 43 HD2 0.06 -0.00 0.04 -0.04 3.22 3.28 1x2mA20 ARG 43 HD3 0.05 0.01 -0.03 -0.04 3.22 3.21 1x2mA20 SER 44 H 0.13 0.09 -0.10 -0.55 8.46 8.04 1x2mA20 SER 44 HA 0.07 0.08 0.39 -0.75 4.49 4.28 1x2mA20 SER 44 HB2 0.25 0.02 0.13 -0.04 3.95 4.31 1x2mA20 SER 44 HB3 0.03 0.08 0.06 -0.04 3.93 4.06 1x2mA20 ILE 45 H 0.24 0.33 -0.53 -0.55 8.25 7.74 1x2mA20 ILE 45 HA 0.47 0.10 0.43 -0.75 4.18 4.43 1x2mA20 ILE 45 HB 0.26 0.07 0.03 -0.04 1.89 2.21 1x2mA20 ILE 45 HG12 0.17 -0.01 -0.19 -0.04 1.49 1.41 1x2mA20 ILE 45 HG13 0.23 0.14 -0.28 -0.04 1.21 1.26 1x2mA20 ILE 45 HG23 0.27 -0.01 -0.10 -0.04 0.93 1.06 1x2mA20 ILE 45 HD13 0.06 -0.05 -0.17 -0.04 0.88 0.68 1x2mA20 GLN 46 H 0.24 0.27 -0.09 -0.55 8.47 8.34 1x2mA20 GLN 46 HA 0.41 0.04 0.36 -0.75 4.36 4.42 1x2mA20 GLN 46 HB2 0.15 0.13 0.16 -0.04 2.15 2.54 1x2mA20 GLN 46 HB3 0.15 0.00 0.01 -0.04 2.02 2.13 1x2mA20 GLN 46 HG2 0.13 0.03 0.08 -0.04 2.40 2.59 1x2mA20 GLN 46 HG3 0.13 0.11 0.15 -0.04 2.39 2.74 1x2mA20 GLN 46 HE21 0.08 0.01 0.03 -0.04 6.97 7.04 1x2mA20 GLN 46 HE22 0.05 -0.02 0.00 -0.04 7.69 7.69 1x2mA20 ARG 47 H 0.18 0.28 -0.59 -0.55 8.46 7.78 1x2mA20 ARG 47 HA 0.09 0.01 0.31 -0.75 4.34 3.99 1x2mA20 ARG 47 HB2 0.10 0.28 0.06 -0.04 1.90 2.30 1x2mA20 ARG 47 HB3 0.04 -0.01 -0.04 -0.04 1.80 1.75 1x2mA20 ARG 47 HG2 0.04 -0.03 0.02 -0.04 1.67 1.66 1x2mA20 ARG 47 HG3 0.06 0.08 0.02 -0.04 1.67 1.79 1x2mA20 ARG 47 HD2 0.00 -0.05 -0.01 -0.04 3.22 3.12 1x2mA20 ARG 47 HD3 -0.02 0.03 0.02 -0.04 3.22 3.21 1x2mA20 TRP 48 H 0.35 0.49 -0.21 -0.55 7.97 8.05 1x2mA20 TRP 48 HA -0.03 0.04 0.48 -0.75 4.62 4.36 1x2mA20 TRP 48 HB2 0.10 -0.01 0.12 -0.04 3.23 3.40 1x2mA20 TRP 48 HB3 -0.04 0.08 0.15 -0.04 3.23 3.38 1x2mA20 TRP 48 HD1 0.03 -0.00 -0.01 -0.04 7.22 7.20 1x2mA20 TRP 48 HE1 -0.05 -0.04 -0.03 -0.04 10.20 10.04 1x2mA20 TRP 48 HE3 -0.84 0.04 -0.36 -0.04 7.59 6.39 1x2mA20 TRP 48 HZ2 -0.17 -0.02 -0.07 -0.04 7.44 7.14 1x2mA20 TRP 48 HZ3 -0.65 0.09 -0.12 -0.04 7.13 6.40 1x2mA20 TRP 48 HH2 -0.35 0.02 -0.18 -0.04 7.19 6.64 1x2mA20 PHE 49 H 0.51 0.34 -0.05 -0.55 8.34 8.58 1x2mA20 PHE 49 HA 0.25 0.04 0.42 -0.75 4.62 4.57 1x2mA20 PHE 49 HB2 0.22 -0.01 0.21 -0.04 3.15 3.53 1x2mA20 PHE 49 HB3 0.19 0.08 0.05 -0.04 3.06 3.35 1x2mA20 PHE 49 HD2 0.38 -0.02 -0.06 -0.04 7.28 7.54 1x2mA20 PHE 49 HE2 0.25 -0.00 -0.11 -0.04 7.38 7.47 1x2mA20 PHE 49 HZ 0.08 -0.06 -0.09 -0.04 7.32 7.20 1x2mA20 ARG 50 H 0.23 0.74 0.02 -0.55 8.46 8.90 1x2mA20 ARG 50 HA 0.07 0.01 0.37 -0.75 4.34 4.04 1x2mA20 ARG 50 HB2 0.04 -0.04 0.03 -0.04 1.90 1.90 1x2mA20 ARG 50 HB3 0.10 -0.03 0.08 -0.04 1.80 1.90 1x2mA20 ARG 50 HG2 0.09 0.12 0.08 -0.04 1.67 1.92 1x2mA20 ARG 50 HG3 0.01 0.12 -0.08 -0.04 1.67 1.68 1x2mA20 ARG 50 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.18 1x2mA20 ARG 50 HD3 0.02 -0.02 -0.06 -0.04 3.22 3.12 1x2mA20 GLN 51 H -0.10 0.30 -0.58 -0.55 8.47 7.54 1x2mA20 GLN 51 HA -0.13 0.00 0.46 -0.75 4.36 3.93 1x2mA20 GLN 51 HB2 -0.33 0.17 0.27 -0.04 2.15 2.21 1x2mA20 GLN 51 HB3 -0.32 -0.08 0.01 -0.04 2.02 1.59 1x2mA20 GLN 51 HG2 -0.11 -0.07 0.05 -0.04 2.40 2.24 1x2mA20 GLN 51 HG3 -0.08 0.20 0.10 -0.04 2.39 2.57 1x2mA20 GLN 51 HE21 -0.08 -0.01 0.00 -0.04 6.97 6.85 1x2mA20 GLN 51 HE22 -0.07 -0.04 -0.01 -0.04 7.69 7.52 1x2mA20 ARG 52 H -0.54 0.51 -0.07 -0.55 8.46 7.80 1x2mA20 ARG 52 HA -0.52 -0.00 0.47 -0.75 4.34 3.54 1x2mA20 ARG 52 HB2 -1.62 0.03 0.14 -0.04 1.90 0.40 1x2mA20 ARG 52 HB3 -0.84 0.07 0.18 -0.04 1.80 1.17 1x2mA20 ARG 52 HG2 -1.29 -0.01 -0.02 -0.04 1.67 0.30 1x2mA20 ARG 52 HG3 -0.66 -0.02 -0.08 -0.04 1.67 0.87 1x2mA20 ARG 52 HD2 -0.58 0.00 0.03 -0.04 3.22 2.63 1x2mA20 ARG 52 HD3 -0.88 -0.03 -0.02 -0.04 3.22 2.25 1x2mA20 ARG 53 H -0.11 0.59 0.04 -0.55 8.46 8.42 1x2mA20 ARG 53 HA 0.18 -0.02 0.34 -0.75 4.34 4.08 1x2mA20 ARG 53 HB2 0.03 0.06 0.09 -0.04 1.90 2.05 1x2mA20 ARG 53 HB3 0.06 -0.03 0.01 -0.04 1.80 1.80 1x2mA20 ARG 53 HG2 0.31 -0.04 0.05 -0.04 1.67 1.94 1x2mA20 ARG 53 HG3 0.16 0.26 0.02 -0.04 1.67 2.07 1x2mA20 ARG 53 HD2 -0.09 -0.04 -0.04 -0.04 3.22 3.00 1x2mA20 ARG 53 HD3 -0.22 0.10 -0.09 -0.04 3.22 2.98 1x2mA20 ASN 54 H -0.05 0.34 -0.36 -0.55 8.53 7.91 1x2mA20 ASN 54 HA -0.01 -0.02 0.31 -0.75 4.76 4.28 1x2mA20 ASN 54 HB2 -0.04 0.01 0.12 -0.04 2.88 2.93 1x2mA20 ASN 54 HB3 -0.08 0.16 0.11 -0.04 2.79 2.95 1x2mA20 ASN 54 HD21 -0.03 -0.01 0.01 -0.04 7.03 6.96 1x2mA20 ASN 54 HD22 -0.03 -0.06 -0.02 -0.04 7.74 7.60 1x2mA20 GLN 55 H -0.10 0.30 -0.22 -0.55 8.47 7.90 1x2mA20 GLN 55 HA -0.04 -0.05 0.35 -0.75 4.36 3.86 1x2mA20 GLN 55 HB2 -0.12 0.19 0.18 -0.04 2.15 2.36 1x2mA20 GLN 55 HB3 -0.06 -0.10 0.01 -0.04 2.02 1.82 1x2mA20 GLN 55 HG2 -0.13 0.14 0.12 -0.04 2.40 2.48 1x2mA20 GLN 55 HG3 -0.13 -0.09 0.05 -0.04 2.39 2.18 1x2mA20 GLN 55 HE21 -0.09 0.02 0.01 -0.04 6.97 6.88 1x2mA20 GLN 55 HE22 -0.05 -0.05 -0.00 -0.04 7.69 7.54 1x2mA20 GLU 56 H -0.01 0.35 -0.22 -0.55 8.60 8.17 1x2mA20 GLU 56 HA 0.05 -0.15 0.33 -0.75 4.29 3.76 1x2mA20 GLU 56 HB2 0.13 -0.05 0.16 -0.04 2.09 2.30 1x2mA20 GLU 56 HB3 0.07 0.05 0.16 -0.04 1.99 2.23 1x2mA20 GLU 56 HG2 0.15 -0.06 -0.00 -0.04 2.34 2.39 1x2mA20 GLU 56 HG3 0.10 -0.08 -0.02 -0.04 2.34 2.29 1x2mA20 LYS 57 H 0.02 0.01 0.26 -0.55 8.42 8.15 1x2mA20 LYS 57 HA 0.01 0.22 0.97 -0.75 4.32 4.77 1x2mA20 LYS 57 HB2 0.00 0.17 0.13 -0.04 1.87 2.13 1x2mA20 LYS 57 HB3 0.01 -0.12 0.02 -0.04 1.79 1.66 1x2mA20 LYS 57 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 1x2mA20 LYS 57 HG3 0.00 0.03 0.10 -0.04 1.46 1.55 1x2mA20 LYS 57 HD2 0.00 -0.06 0.01 -0.04 1.69 1.60 1x2mA20 LYS 57 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1x2mA20 LYS 57 HE2 0.00 0.06 -0.05 -0.04 2.99 2.96 1x2mA20 LYS 57 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.86 1x2mA20 PRO 58 HA 0.02 -0.02 0.46 -0.51 4.44 4.39 1x2mA20 PRO 58 HB2 0.01 0.10 0.01 -0.04 2.28 2.37 1x2mA20 PRO 58 HB3 0.01 -0.01 0.10 -0.04 2.02 2.08 1x2mA20 PRO 58 HG2 0.01 0.02 0.11 -0.04 2.03 2.13 1x2mA20 PRO 58 HG3 0.01 0.01 0.10 -0.04 2.03 2.10 1x2mA20 PRO 58 HD2 0.01 0.08 0.24 -0.04 3.68 3.97 1x2mA20 PRO 58 HD3 0.02 0.22 0.21 -0.04 3.65 4.05 1x2mA20 SER 59 H 0.01 0.05 0.19 -0.55 8.46 8.16 1x2mA20 SER 59 HA 0.01 0.02 0.35 -0.75 4.49 4.12 1x2mA20 SER 59 HB2 0.01 0.01 0.16 -0.04 3.95 4.09 1x2mA20 SER 59 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1x2mA20 GLY 60 H 0.01 0.08 0.13 -0.55 8.43 8.11 1x2mA20 GLY 60 HA2 0.01 0.17 0.73 -0.51 4.01 4.40 1x2mA20 GLY 60 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 1x2mA20 PRO 61 HA 0.00 0.05 0.44 -0.51 4.44 4.43 1x2mA20 PRO 61 HB2 0.00 0.02 0.06 -0.04 2.28 2.33 1x2mA20 PRO 61 HB3 0.00 0.02 0.09 -0.04 2.02 2.10 1x2mA20 PRO 61 HG2 0.00 0.02 0.13 -0.04 2.03 2.14 1x2mA20 PRO 61 HG3 0.00 0.04 0.09 -0.04 2.03 2.12 1x2mA20 PRO 61 HD2 0.00 0.13 0.17 -0.04 3.68 3.94 1x2mA20 PRO 61 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 1x2mA20 SER 62 H 0.00 0.23 0.27 -0.55 8.46 8.42 1x2mA20 SER 62 HA 0.00 0.00 0.37 -0.75 4.49 4.11 1x2mA20 SER 62 HB2 0.00 -0.04 0.13 -0.04 3.95 4.01 1x2mA20 SER 62 HB3 0.00 0.04 -0.02 -0.04 3.93 3.91 1x2mA20 SER 63 H 0.00 0.12 0.21 -0.55 8.46 8.25 1x2mA20 SER 63 HA 0.00 0.05 0.51 -0.75 4.49 4.29 1x2mA20 SER 63 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 1x2mA20 SER 63 HB3 0.00 -0.03 0.00 -0.04 3.93 3.86 1x2mA20 GLY 64 H 0.00 0.18 0.12 -0.55 8.43 8.18 1x2mA20 GLY 64 HA2 0.00 0.22 0.59 -0.51 4.01 4.31 1x2mA20 GLY 64 HA3 0.00 0.04 0.18 -0.51 4.01 3.72