============================================================================= 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 -3.978 7.722 -3.098 -99.200 -91.000 HIS 25 0.900 -9.307 5.285 1.004 -99.200 -91.000 TRP 40 1.040 5.393 -5.546 -0.053 -99.200 -91.000 TRP6 40 1.020 4.956 -3.228 -0.070 -99.200 -91.000 TRP 48 1.040 2.512 3.023 -0.060 -99.200 -91.000 TRP6 48 1.020 1.225 4.289 -1.578 -99.200 -91.000 PHE 49 1.000 -3.676 1.640 -2.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2mA16 GLY 1 HA2 0.00 -0.06 0.19 -0.51 4.01 3.63 1x2mA16 GLY 1 HA3 0.00 -0.02 0.10 -0.51 4.01 3.58 1x2mA16 SER 2 H 0.00 0.17 0.04 -0.55 8.46 8.13 1x2mA16 SER 2 HA 0.00 0.13 0.95 -0.75 4.49 4.82 1x2mA16 SER 2 HB2 0.00 0.04 -0.07 -0.04 3.95 3.88 1x2mA16 SER 2 HB3 0.00 0.02 0.09 -0.04 3.93 4.00 1x2mA16 SER 3 H -0.00 0.14 0.08 -0.55 8.46 8.13 1x2mA16 SER 3 HA -0.00 0.15 0.62 -0.75 4.49 4.50 1x2mA16 SER 3 HB2 -0.00 0.04 0.02 -0.04 3.95 3.96 1x2mA16 SER 3 HB3 -0.00 0.01 0.04 -0.04 3.93 3.95 1x2mA16 GLY 4 H -0.00 0.05 0.07 -0.55 8.43 8.00 1x2mA16 GLY 4 HA2 -0.00 -0.03 0.27 -0.51 4.01 3.74 1x2mA16 GLY 4 HA3 -0.00 0.23 0.61 -0.51 4.01 4.33 1x2mA16 SER 5 H -0.01 0.16 0.09 -0.55 8.46 8.15 1x2mA16 SER 5 HA -0.01 0.24 0.92 -0.75 4.49 4.90 1x2mA16 SER 5 HB2 -0.01 0.01 0.03 -0.04 3.95 3.93 1x2mA16 SER 5 HB3 -0.01 -0.07 0.14 -0.04 3.93 3.95 1x2mA16 SER 6 H -0.01 0.14 0.15 -0.55 8.46 8.19 1x2mA16 SER 6 HA -0.01 0.08 0.36 -0.75 4.49 4.17 1x2mA16 SER 6 HB2 -0.01 -0.05 0.16 -0.04 3.95 4.00 1x2mA16 SER 6 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1x2mA16 GLY 7 H -0.01 0.11 -0.15 -0.55 8.43 7.83 1x2mA16 GLY 7 HA2 -0.02 0.16 0.39 -0.51 4.01 4.04 1x2mA16 GLY 7 HA3 -0.02 0.07 0.25 -0.51 4.01 3.81 1x2mA16 THR 8 H -0.02 0.24 0.06 -0.55 8.28 8.01 1x2mA16 THR 8 HA -0.03 0.08 0.82 -0.75 4.39 4.51 1x2mA16 THR 8 HB -0.03 0.06 0.21 -0.04 4.32 4.51 1x2mA16 THR 8 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 1x2mA16 ALA 9 H -0.04 0.27 0.04 -0.55 8.40 8.12 1x2mA16 ALA 9 HA -0.08 0.24 0.85 -0.75 4.34 4.60 1x2mA16 ALA 9 HB3 -0.05 0.01 -0.03 -0.04 1.41 1.30 1x2mA16 GLN 10 H -0.06 -0.03 -0.02 -0.55 8.47 7.81 1x2mA16 GLN 10 HA -0.06 0.20 0.41 -0.75 4.36 4.15 1x2mA16 GLN 10 HB2 -0.06 -0.13 0.11 -0.04 2.15 2.03 1x2mA16 GLN 10 HB3 -0.04 -0.04 0.14 -0.04 2.02 2.04 1x2mA16 GLN 10 HG2 -0.02 0.06 0.08 -0.04 2.40 2.48 1x2mA16 GLN 10 HG3 -0.02 0.10 0.09 -0.04 2.39 2.52 1x2mA16 GLN 10 HE21 -0.03 -0.01 0.05 -0.04 6.97 6.94 1x2mA16 GLN 10 HE22 -0.03 0.04 0.07 -0.04 7.69 7.73 1x2mA16 PRO 11 HA -0.37 0.17 0.38 -0.51 4.44 4.11 1x2mA16 PRO 11 HB2 0.04 0.03 0.00 -0.04 2.28 2.32 1x2mA16 PRO 11 HB3 -0.12 0.19 0.14 -0.04 2.02 2.18 1x2mA16 PRO 11 HG2 0.07 -0.03 0.09 -0.04 2.03 2.12 1x2mA16 PRO 11 HG3 0.09 0.12 0.10 -0.04 2.03 2.30 1x2mA16 PRO 11 HD2 -0.02 0.00 0.26 -0.04 3.68 3.88 1x2mA16 PRO 11 HD3 -0.04 0.25 0.22 -0.04 3.65 4.05 1x2mA16 ASN 12 H -0.09 0.04 -0.16 -0.55 8.53 7.78 1x2mA16 ASN 12 HA -0.47 0.23 0.75 -0.75 4.76 4.52 1x2mA16 ASN 12 HB2 0.05 -0.01 0.00 -0.04 2.88 2.88 1x2mA16 ASN 12 HB3 0.23 0.09 0.00 -0.04 2.79 3.07 1x2mA16 ASN 12 HD21 0.10 0.06 0.01 -0.04 7.03 7.16 1x2mA16 ASN 12 HD22 0.08 0.01 0.01 -0.04 7.74 7.80 1x2mA16 ALA 13 H -0.08 0.01 -0.08 -0.55 8.40 7.71 1x2mA16 ALA 13 HA -0.04 0.12 0.28 -0.75 4.34 3.94 1x2mA16 ALA 13 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 1x2mA16 ILE 14 H -0.18 0.29 -0.48 -0.55 8.25 7.33 1x2mA16 ILE 14 HA -0.11 0.06 0.37 -0.75 4.18 3.74 1x2mA16 ILE 14 HB -0.27 0.02 -0.02 -0.04 1.89 1.57 1x2mA16 ILE 14 HG12 -0.11 0.05 -0.02 -0.04 1.49 1.36 1x2mA16 ILE 14 HG13 -0.14 -0.06 -0.15 -0.04 1.21 0.82 1x2mA16 ILE 14 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.66 1x2mA16 ILE 14 HD13 -0.16 -0.02 -0.13 -0.04 0.88 0.53 1x2mA16 LEU 15 H -0.50 0.22 -0.28 -0.55 8.37 7.26 1x2mA16 LEU 15 HA -0.49 -0.03 0.30 -0.75 4.35 3.38 1x2mA16 LEU 15 HB2 -1.59 0.10 0.18 -0.04 1.64 0.29 1x2mA16 LEU 15 HB3 -3.02 0.01 -0.06 -0.04 1.64 -1.48 1x2mA16 LEU 15 HG -0.71 -0.03 0.08 -0.04 1.64 0.94 1x2mA16 LEU 15 HD13 -1.01 -0.02 0.07 -0.04 0.93 -0.07 1x2mA16 LEU 15 HD23 -0.60 -0.03 -0.00 -0.04 0.89 0.21 1x2mA16 GLU 16 H -0.36 0.53 -0.50 -0.55 8.60 7.73 1x2mA16 GLU 16 HA 0.30 0.05 0.41 -0.75 4.29 4.30 1x2mA16 GLU 16 HB2 0.14 -0.00 -0.01 -0.04 2.09 2.18 1x2mA16 GLU 16 HB3 0.03 0.10 0.00 -0.04 1.99 2.08 1x2mA16 GLU 16 HG2 0.05 -0.01 -0.02 -0.04 2.34 2.32 1x2mA16 GLU 16 HG3 0.08 0.00 0.03 -0.04 2.34 2.41 1x2mA16 LYS 17 H -0.05 0.45 -0.22 -0.55 8.42 8.05 1x2mA16 LYS 17 HA 0.06 0.05 0.51 -0.75 4.32 4.18 1x2mA16 LYS 17 HB2 -0.01 0.03 0.16 -0.04 1.87 2.01 1x2mA16 LYS 17 HB3 -0.02 0.08 0.32 -0.04 1.79 2.13 1x2mA16 LYS 17 HG2 0.03 -0.05 -0.22 -0.04 1.46 1.17 1x2mA16 LYS 17 HG3 0.02 -0.00 0.02 -0.04 1.46 1.45 1x2mA16 LYS 17 HD2 -0.02 0.00 0.02 -0.04 1.69 1.65 1x2mA16 LYS 17 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 1x2mA16 LYS 17 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1x2mA16 LYS 17 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 1x2mA16 VAL 18 H 0.04 0.43 0.07 -0.55 8.24 8.23 1x2mA16 VAL 18 HA 0.08 -0.06 0.33 -0.75 4.13 3.73 1x2mA16 VAL 18 HB 0.23 0.12 -0.03 -0.04 2.12 2.40 1x2mA16 VAL 18 HG13 0.06 -0.00 0.03 -0.04 0.97 1.02 1x2mA16 VAL 18 HG23 0.02 0.02 0.00 -0.04 0.95 0.95 1x2mA16 PHE 19 H 0.32 0.11 -1.26 -0.55 8.34 6.96 1x2mA16 PHE 19 HA 0.38 0.28 0.43 -0.75 4.62 4.95 1x2mA16 PHE 19 HB2 0.36 0.17 0.15 -0.04 3.15 3.78 1x2mA16 PHE 19 HB3 0.20 0.26 0.07 -0.04 3.06 3.54 1x2mA16 PHE 19 HD2 0.31 0.02 -0.19 -0.04 7.28 7.39 1x2mA16 PHE 19 HE2 0.05 -0.00 0.01 -0.04 7.38 7.39 1x2mA16 PHE 19 HZ -0.02 0.01 -0.04 -0.04 7.32 7.24 1x2mA16 THR 20 H 0.25 0.57 -0.11 -0.55 8.28 8.44 1x2mA16 THR 20 HA 0.13 0.16 0.78 -0.75 4.39 4.72 1x2mA16 THR 20 HB 0.13 -0.03 -0.00 -0.04 4.32 4.37 1x2mA16 THR 20 HG23 0.32 0.03 -0.13 -0.04 1.22 1.40 1x2mA16 ALA 21 H 0.11 0.64 0.19 -0.55 8.40 8.79 1x2mA16 ALA 21 HA 0.04 0.06 0.38 -0.75 4.34 4.07 1x2mA16 ALA 21 HB3 0.04 0.01 -0.07 -0.04 1.41 1.35 1x2mA16 ILE 22 H 0.05 0.12 -0.38 -0.55 8.25 7.50 1x2mA16 ILE 22 HA 0.00 0.18 0.90 -0.75 4.18 4.51 1x2mA16 ILE 22 HB 0.02 0.10 0.20 -0.04 1.89 2.17 1x2mA16 ILE 22 HG12 0.01 0.12 -0.20 -0.04 1.49 1.37 1x2mA16 ILE 22 HG13 0.02 -0.09 -0.13 -0.04 1.21 0.98 1x2mA16 ILE 22 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1x2mA16 ILE 22 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 1x2mA16 THR 23 H -0.01 0.77 0.18 -0.55 8.28 8.67 1x2mA16 THR 23 HA -0.09 0.12 0.42 -0.75 4.39 4.08 1x2mA16 THR 23 HB -0.06 0.14 -0.22 -0.04 4.32 4.14 1x2mA16 THR 23 HG23 -0.14 -0.04 -0.33 -0.04 1.22 0.67 1x2mA16 LYS 24 H -0.28 0.07 0.14 -0.55 8.42 7.80 1x2mA16 LYS 24 HA -1.09 0.15 0.74 -0.75 4.32 3.37 1x2mA16 LYS 24 HB2 -0.62 -0.08 0.10 -0.04 1.87 1.23 1x2mA16 LYS 24 HB3 -1.46 -0.01 0.10 -0.04 1.79 0.38 1x2mA16 LYS 24 HG2 -0.81 0.23 0.09 -0.04 1.46 0.93 1x2mA16 LYS 24 HG3 -0.31 -0.09 0.15 -0.04 1.46 1.16 1x2mA16 LYS 24 HD2 -0.09 -0.05 0.04 -0.04 1.69 1.55 1x2mA16 LYS 24 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1x2mA16 LYS 24 HE2 0.16 0.03 0.00 -0.04 2.99 3.15 1x2mA16 LYS 24 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1x2mA16 HIS 25 H -0.23 0.03 -0.04 -0.55 8.41 7.62 1x2mA16 HIS 25 HA -0.27 0.23 0.88 -0.75 4.63 4.71 1x2mA16 HIS 25 HB2 -0.11 -0.04 0.16 -0.04 3.26 3.23 1x2mA16 HIS 25 HB3 -0.09 0.01 0.06 -0.04 3.20 3.13 1x2mA16 HIS 25 HD2 -0.07 -0.02 -0.00 -0.04 6.97 6.83 1x2mA16 HIS 25 HE1 0.06 0.03 -0.07 -0.04 7.75 7.71 1x2mA16 PRO 26 HA -0.17 0.02 0.36 -0.51 4.44 4.14 1x2mA16 PRO 26 HB2 -0.20 -0.06 -0.08 -0.04 2.28 1.90 1x2mA16 PRO 26 HB3 -0.28 0.07 -0.04 -0.04 2.02 1.74 1x2mA16 PRO 26 HG2 -0.72 -0.05 -0.02 -0.04 2.03 1.20 1x2mA16 PRO 26 HG3 -1.57 0.08 -0.06 -0.04 2.03 0.44 1x2mA16 PRO 26 HD2 -1.05 0.11 0.17 -0.04 3.68 2.86 1x2mA16 PRO 26 HD3 -1.09 0.32 -0.56 -0.04 3.65 2.27 1x2mA16 ASP 27 H -0.08 0.07 0.16 -0.55 8.40 8.00 1x2mA16 ASP 27 HA -0.03 0.26 0.60 -0.75 4.63 4.70 1x2mA16 ASP 27 HB2 -0.03 -0.04 0.15 -0.04 2.71 2.74 1x2mA16 ASP 27 HB3 -0.02 -0.12 0.16 -0.04 2.70 2.68 1x2mA16 GLU 28 H -0.01 0.22 0.16 -0.55 8.60 8.42 1x2mA16 GLU 28 HA 0.02 0.13 0.37 -0.75 4.29 4.05 1x2mA16 GLU 28 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 1x2mA16 GLU 28 HB3 0.01 0.06 0.15 -0.04 1.99 2.17 1x2mA16 GLU 28 HG2 0.00 -0.10 0.12 -0.04 2.34 2.32 1x2mA16 GLU 28 HG3 0.01 0.06 -0.14 -0.04 2.34 2.23 1x2mA16 LYS 29 H -0.00 0.06 -0.18 -0.55 8.42 7.74 1x2mA16 LYS 29 HA 0.00 0.11 0.39 -0.75 4.32 4.07 1x2mA16 LYS 29 HB2 -0.01 -0.08 0.09 -0.04 1.87 1.83 1x2mA16 LYS 29 HB3 -0.01 0.09 -0.04 -0.04 1.79 1.79 1x2mA16 LYS 29 HG2 -0.00 0.07 0.02 -0.04 1.46 1.50 1x2mA16 LYS 29 HG3 -0.00 0.03 0.03 -0.04 1.46 1.47 1x2mA16 LYS 29 HD2 -0.00 -0.13 0.05 -0.04 1.69 1.57 1x2mA16 LYS 29 HD3 -0.01 0.02 0.04 -0.04 1.68 1.69 1x2mA16 LYS 29 HE2 -0.00 0.05 0.01 -0.04 2.99 3.00 1x2mA16 LYS 29 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1x2mA16 ARG 30 H -0.02 0.01 -0.19 -0.55 8.46 7.71 1x2mA16 ARG 30 HA -0.01 0.09 0.36 -0.75 4.34 4.02 1x2mA16 ARG 30 HB2 -0.04 -0.07 0.13 -0.04 1.90 1.88 1x2mA16 ARG 30 HB3 -0.05 0.04 0.05 -0.04 1.80 1.80 1x2mA16 ARG 30 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 1x2mA16 ARG 30 HG3 -0.04 0.04 -0.00 -0.04 1.67 1.63 1x2mA16 ARG 30 HD2 -0.01 0.06 -0.07 -0.04 3.22 3.16 1x2mA16 ARG 30 HD3 -0.05 0.01 -0.18 -0.04 3.22 2.96 1x2mA16 LEU 31 H -0.01 0.66 -0.19 -0.55 8.37 8.29 1x2mA16 LEU 31 HA 0.07 -0.00 0.30 -0.75 4.35 3.96 1x2mA16 LEU 31 HB2 0.05 0.12 0.10 -0.04 1.64 1.86 1x2mA16 LEU 31 HB3 0.10 -0.08 0.01 -0.04 1.64 1.64 1x2mA16 LEU 31 HG -0.03 0.08 -0.20 -0.04 1.64 1.45 1x2mA16 LEU 31 HD13 0.04 -0.05 -0.32 -0.04 0.93 0.56 1x2mA16 LEU 31 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.91 1x2mA16 GLU 32 H 0.02 0.45 -0.42 -0.55 8.60 8.10 1x2mA16 GLU 32 HA 0.02 -0.08 0.34 -0.75 4.29 3.82 1x2mA16 GLU 32 HB2 0.01 0.11 0.22 -0.04 2.09 2.39 1x2mA16 GLU 32 HB3 0.00 0.05 0.05 -0.04 1.99 2.06 1x2mA16 GLU 32 HG2 0.01 -0.08 0.09 -0.04 2.34 2.32 1x2mA16 GLU 32 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1x2mA16 GLY 33 H -0.00 0.52 -0.33 -0.55 8.43 8.07 1x2mA16 GLY 33 HA2 -0.02 0.01 0.40 -0.51 4.01 3.88 1x2mA16 GLY 33 HA3 -0.02 0.06 0.32 -0.51 4.01 3.86 1x2mA16 LEU 34 H -0.01 0.40 -0.08 -0.55 8.37 8.14 1x2mA16 LEU 34 HA -0.12 0.01 0.47 -0.75 4.35 3.96 1x2mA16 LEU 34 HB2 0.01 0.15 0.14 -0.04 1.64 1.89 1x2mA16 LEU 34 HB3 -0.17 -0.06 -0.04 -0.04 1.64 1.34 1x2mA16 LEU 34 HG 0.01 0.01 -0.01 -0.04 1.64 1.61 1x2mA16 LEU 34 HD13 0.14 -0.00 -0.04 -0.04 0.93 0.98 1x2mA16 LEU 34 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 1x2mA16 SER 35 H -0.02 0.50 -0.18 -0.55 8.46 8.21 1x2mA16 SER 35 HA -0.04 -0.10 0.17 -0.75 4.49 3.76 1x2mA16 SER 35 HB2 0.03 -0.16 -0.01 -0.04 3.95 3.77 1x2mA16 SER 35 HB3 -0.00 0.30 0.11 -0.04 3.93 4.30 1x2mA16 LYS 36 H -0.07 0.30 -0.65 -0.55 8.42 7.45 1x2mA16 LYS 36 HA -0.05 0.04 0.44 -0.75 4.32 3.99 1x2mA16 LYS 36 HB2 -0.04 -0.02 0.10 -0.04 1.87 1.87 1x2mA16 LYS 36 HB3 -0.06 0.12 0.22 -0.04 1.79 2.02 1x2mA16 LYS 36 HG2 -0.06 0.01 -0.16 -0.04 1.46 1.21 1x2mA16 LYS 36 HG3 -0.04 -0.01 -0.02 -0.04 1.46 1.34 1x2mA16 LYS 36 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1x2mA16 LYS 36 HD3 -0.03 -0.01 0.03 -0.04 1.68 1.63 1x2mA16 LYS 36 HE2 -0.04 0.06 0.06 -0.04 2.99 3.03 1x2mA16 LYS 36 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.90 1x2mA16 GLN 37 H -0.13 0.19 0.12 -0.55 8.47 8.10 1x2mA16 GLN 37 HA -0.14 0.03 0.39 -0.75 4.36 3.89 1x2mA16 GLN 37 HB2 -0.21 -0.05 0.19 -0.04 2.15 2.03 1x2mA16 GLN 37 HB3 -0.19 0.05 0.01 -0.04 2.02 1.85 1x2mA16 GLN 37 HG2 -0.10 -0.02 0.13 -0.04 2.40 2.38 1x2mA16 GLN 37 HG3 -0.11 -0.03 0.06 -0.04 2.39 2.27 1x2mA16 GLN 37 HE21 -0.06 -0.03 0.01 -0.04 6.97 6.85 1x2mA16 GLN 37 HE22 -0.08 -0.00 0.01 -0.04 7.69 7.58 1x2mA16 LEU 38 H -0.38 0.56 -0.08 -0.55 8.37 7.92 1x2mA16 LEU 38 HA -0.86 0.01 0.41 -0.75 4.35 3.16 1x2mA16 LEU 38 HB2 -0.89 -0.10 -0.19 -0.04 1.64 0.42 1x2mA16 LEU 38 HB3 -2.74 -0.02 0.00 -0.04 1.64 -1.16 1x2mA16 LEU 38 HG -0.46 0.08 -0.05 -0.04 1.64 1.17 1x2mA16 LEU 38 HD13 -0.47 -0.03 -0.09 -0.04 0.93 0.30 1x2mA16 LEU 38 HD23 -0.67 0.00 0.05 -0.04 0.89 0.23 1x2mA16 ASP 39 H -0.29 0.25 -0.62 -0.55 8.40 7.19 1x2mA16 ASP 39 HA -0.04 0.10 0.43 -0.75 4.63 4.36 1x2mA16 ASP 39 HB2 0.06 0.13 0.20 -0.04 2.71 3.06 1x2mA16 ASP 39 HB3 0.06 -0.15 0.22 -0.04 2.70 2.79 1x2mA16 TRP 40 H -0.11 0.07 -0.21 -0.55 7.97 7.17 1x2mA16 TRP 40 HA 0.01 0.23 0.85 -0.75 4.62 4.95 1x2mA16 TRP 40 HB2 0.02 -0.05 -0.20 -0.04 3.23 2.96 1x2mA16 TRP 40 HB3 0.02 -0.16 0.06 -0.04 3.23 3.11 1x2mA16 TRP 40 HD1 -0.00 0.19 -0.68 -0.04 7.22 6.69 1x2mA16 TRP 40 HE1 -0.01 -0.03 0.02 -0.04 10.20 10.13 1x2mA16 TRP 40 HE3 0.02 -0.07 -0.28 -0.04 7.59 7.22 1x2mA16 TRP 40 HZ2 -0.03 -0.04 0.00 -0.04 7.44 7.33 1x2mA16 TRP 40 HZ3 -0.03 -0.01 -0.01 -0.04 7.13 7.04 1x2mA16 TRP 40 HH2 -0.06 -0.04 -0.07 -0.04 7.19 6.98 1x2mA16 ASP 41 H 0.25 0.12 0.14 -0.55 8.40 8.36 1x2mA16 ASP 41 HA 0.11 0.25 0.70 -0.75 4.63 4.93 1x2mA16 ASP 41 HB2 0.10 -0.05 0.20 -0.04 2.71 2.91 1x2mA16 ASP 41 HB3 0.08 -0.06 0.09 -0.04 2.70 2.77 1x2mA16 VAL 42 H 0.08 0.26 0.16 -0.55 8.24 8.19 1x2mA16 VAL 42 HA 0.09 0.09 0.23 -0.75 4.13 3.79 1x2mA16 VAL 42 HB 0.06 -0.02 0.04 -0.04 2.12 2.16 1x2mA16 VAL 42 HG13 0.05 0.01 0.01 -0.04 0.97 1.00 1x2mA16 VAL 42 HG23 0.04 0.03 0.09 -0.04 0.95 1.07 1x2mA16 ARG 43 H 0.09 -0.05 -0.75 -0.55 8.46 7.20 1x2mA16 ARG 43 HA 0.10 0.15 0.64 -0.75 4.34 4.47 1x2mA16 ARG 43 HB2 0.07 -0.05 0.05 -0.04 1.90 1.93 1x2mA16 ARG 43 HB3 0.06 0.07 -0.04 -0.04 1.80 1.85 1x2mA16 ARG 43 HG2 0.05 0.05 -0.02 -0.04 1.67 1.71 1x2mA16 ARG 43 HG3 0.05 -0.07 -0.06 -0.04 1.67 1.55 1x2mA16 ARG 43 HD2 0.04 0.00 -0.01 -0.04 3.22 3.21 1x2mA16 ARG 43 HD3 0.04 0.04 -0.02 -0.04 3.22 3.24 1x2mA16 SER 44 H 0.12 0.01 0.03 -0.55 8.46 8.07 1x2mA16 SER 44 HA 0.07 0.06 0.34 -0.75 4.49 4.21 1x2mA16 SER 44 HB2 0.24 -0.10 0.17 -0.04 3.95 4.22 1x2mA16 SER 44 HB3 -0.02 0.09 0.06 -0.04 3.93 4.02 1x2mA16 ILE 45 H 0.25 0.35 -0.71 -0.55 8.25 7.59 1x2mA16 ILE 45 HA 0.51 0.09 0.37 -0.75 4.18 4.39 1x2mA16 ILE 45 HB 0.24 0.07 0.01 -0.04 1.89 2.17 1x2mA16 ILE 45 HG12 0.20 -0.01 -0.24 -0.04 1.49 1.40 1x2mA16 ILE 45 HG13 0.23 0.16 -0.38 -0.04 1.21 1.18 1x2mA16 ILE 45 HG23 0.28 0.00 -0.12 -0.04 0.93 1.05 1x2mA16 ILE 45 HD13 0.06 -0.03 -0.22 -0.04 0.88 0.64 1x2mA16 GLN 46 H 0.25 0.28 -0.03 -0.55 8.47 8.42 1x2mA16 GLN 46 HA 0.43 0.02 0.36 -0.75 4.36 4.42 1x2mA16 GLN 46 HB2 0.16 0.13 0.16 -0.04 2.15 2.55 1x2mA16 GLN 46 HB3 0.17 -0.01 0.01 -0.04 2.02 2.15 1x2mA16 GLN 46 HG2 0.13 0.04 0.06 -0.04 2.40 2.59 1x2mA16 GLN 46 HG3 0.15 0.11 0.16 -0.04 2.39 2.76 1x2mA16 GLN 46 HE21 0.08 0.12 0.04 -0.04 6.97 7.18 1x2mA16 GLN 46 HE22 0.05 -0.05 -0.00 -0.04 7.69 7.65 1x2mA16 ARG 47 H 0.20 0.34 -0.52 -0.55 8.46 7.92 1x2mA16 ARG 47 HA 0.12 -0.01 0.27 -0.75 4.34 3.97 1x2mA16 ARG 47 HB2 0.14 0.31 0.07 -0.04 1.90 2.37 1x2mA16 ARG 47 HB3 0.07 -0.02 -0.02 -0.04 1.80 1.79 1x2mA16 ARG 47 HG2 0.07 -0.04 -0.00 -0.04 1.67 1.65 1x2mA16 ARG 47 HG3 0.09 0.09 -0.03 -0.04 1.67 1.78 1x2mA16 ARG 47 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 1x2mA16 ARG 47 HD3 -0.01 0.03 0.03 -0.04 3.22 3.23 1x2mA16 TRP 48 H 0.41 0.61 -0.20 -0.55 7.97 8.25 1x2mA16 TRP 48 HA 0.05 0.02 0.47 -0.75 4.62 4.40 1x2mA16 TRP 48 HB2 0.20 0.01 0.15 -0.04 3.23 3.55 1x2mA16 TRP 48 HB3 -0.01 0.02 0.14 -0.04 3.23 3.34 1x2mA16 TRP 48 HD1 0.11 0.00 0.00 -0.04 7.22 7.29 1x2mA16 TRP 48 HE1 0.01 -0.05 -0.02 -0.04 10.20 10.09 1x2mA16 TRP 48 HE3 -0.68 0.04 -0.33 -0.04 7.59 6.58 1x2mA16 TRP 48 HZ2 -0.11 -0.03 -0.07 -0.04 7.44 7.19 1x2mA16 TRP 48 HZ3 -0.19 0.13 -0.16 -0.04 7.13 6.87 1x2mA16 TRP 48 HH2 -0.23 0.01 -0.18 -0.04 7.19 6.75 1x2mA16 PHE 49 H 0.55 0.27 -0.02 -0.55 8.34 8.59 1x2mA16 PHE 49 HA 0.46 0.05 0.47 -0.75 4.62 4.85 1x2mA16 PHE 49 HB2 0.25 -0.03 0.25 -0.04 3.15 3.58 1x2mA16 PHE 49 HB3 0.17 0.08 0.10 -0.04 3.06 3.37 1x2mA16 PHE 49 HD2 0.27 -0.01 0.05 -0.04 7.28 7.55 1x2mA16 PHE 49 HE2 0.15 -0.03 -0.02 -0.04 7.38 7.44 1x2mA16 PHE 49 HZ 0.06 -0.09 -0.08 -0.04 7.32 7.16 1x2mA16 ARG 50 H 0.32 0.73 0.04 -0.55 8.46 8.99 1x2mA16 ARG 50 HA 0.22 0.03 0.37 -0.75 4.34 4.21 1x2mA16 ARG 50 HB2 0.11 -0.02 0.04 -0.04 1.90 1.99 1x2mA16 ARG 50 HB3 0.17 -0.05 0.04 -0.04 1.80 1.92 1x2mA16 ARG 50 HG2 0.16 0.06 -0.30 -0.04 1.67 1.54 1x2mA16 ARG 50 HG3 0.09 0.23 -0.14 -0.04 1.67 1.81 1x2mA16 ARG 50 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 1x2mA16 ARG 50 HD3 0.06 -0.00 -0.09 -0.04 3.22 3.15 1x2mA16 GLN 51 H 0.03 0.24 -0.78 -0.55 8.47 7.41 1x2mA16 GLN 51 HA -0.05 0.04 0.60 -0.75 4.36 4.19 1x2mA16 GLN 51 HB2 -0.17 0.13 0.34 -0.04 2.15 2.41 1x2mA16 GLN 51 HB3 -0.21 -0.11 0.04 -0.04 2.02 1.69 1x2mA16 GLN 51 HG2 -0.01 -0.05 0.03 -0.04 2.40 2.33 1x2mA16 GLN 51 HG3 -0.02 -0.09 -0.03 -0.04 2.39 2.20 1x2mA16 GLN 51 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 1x2mA16 GLN 51 HE22 -0.03 -0.03 -0.00 -0.04 7.69 7.58 1x2mA16 ARG 52 H -0.29 0.56 0.03 -0.55 8.46 8.21 1x2mA16 ARG 52 HA -0.40 0.01 0.59 -0.75 4.34 3.79 1x2mA16 ARG 52 HB2 -1.31 0.08 0.16 -0.04 1.90 0.79 1x2mA16 ARG 52 HB3 -0.30 0.07 0.16 -0.04 1.80 1.69 1x2mA16 ARG 52 HG2 -0.87 0.02 -0.01 -0.04 1.67 0.76 1x2mA16 ARG 52 HG3 -0.49 -0.05 0.03 -0.04 1.67 1.12 1x2mA16 ARG 52 HD2 -0.71 -0.01 0.02 -0.04 3.22 2.48 1x2mA16 ARG 52 HD3 -1.30 -0.02 -0.02 -0.04 3.22 1.84 1x2mA16 ARG 53 H 0.08 0.60 0.06 -0.55 8.46 8.65 1x2mA16 ARG 53 HA 0.15 0.05 0.36 -0.75 4.34 4.15 1x2mA16 ARG 53 HB2 0.20 0.06 0.07 -0.04 1.90 2.19 1x2mA16 ARG 53 HB3 0.21 -0.01 -0.03 -0.04 1.80 1.93 1x2mA16 ARG 53 HG2 0.37 -0.01 0.03 -0.04 1.67 2.02 1x2mA16 ARG 53 HG3 -0.44 -0.03 -0.06 -0.04 1.67 1.09 1x2mA16 ARG 53 HD2 -0.05 -0.07 -0.00 -0.04 3.22 3.06 1x2mA16 ARG 53 HD3 0.27 -0.01 0.00 -0.04 3.22 3.44 1x2mA16 ASN 54 H 0.00 0.07 -0.84 -0.55 8.53 7.22 1x2mA16 ASN 54 HA 0.03 0.05 0.47 -0.75 4.76 4.55 1x2mA16 ASN 54 HB2 0.02 0.08 0.12 -0.04 2.88 3.06 1x2mA16 ASN 54 HB3 -0.03 0.09 0.14 -0.04 2.79 2.95 1x2mA16 ASN 54 HD21 -0.03 0.02 0.02 -0.04 7.03 7.00 1x2mA16 ASN 54 HD22 -0.01 -0.07 -0.04 -0.04 7.74 7.57 1x2mA16 GLN 55 H -0.07 0.31 -0.04 -0.55 8.47 8.12 1x2mA16 GLN 55 HA -0.04 0.03 0.44 -0.75 4.36 4.04 1x2mA16 GLN 55 HB2 -0.07 -0.08 0.02 -0.04 2.15 1.98 1x2mA16 GLN 55 HB3 -0.08 -0.03 0.12 -0.04 2.02 1.99 1x2mA16 GLN 55 HG2 -0.17 -0.06 0.10 -0.04 2.40 2.23 1x2mA16 GLN 55 HG3 -0.15 0.15 0.35 -0.04 2.39 2.69 1x2mA16 GLN 55 HE21 -0.31 -0.05 0.13 -0.04 6.97 6.70 1x2mA16 GLN 55 HE22 -0.20 -0.06 0.02 -0.04 7.69 7.41 1x2mA16 GLU 56 H -0.09 0.57 -0.00 -0.55 8.60 8.54 1x2mA16 GLU 56 HA -0.06 -0.14 0.33 -0.75 4.29 3.66 1x2mA16 GLU 56 HB2 -0.00 0.08 0.10 -0.04 2.09 2.22 1x2mA16 GLU 56 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 1x2mA16 GLU 56 HG2 -0.21 0.07 0.04 -0.04 2.34 2.20 1x2mA16 GLU 56 HG3 -0.17 -0.08 -0.10 -0.04 2.34 1.95 1x2mA16 LYS 57 H -0.03 -0.01 0.23 -0.55 8.42 8.06 1x2mA16 LYS 57 HA 0.00 0.25 0.94 -0.75 4.32 4.76 1x2mA16 LYS 57 HB2 -0.00 -0.02 0.05 -0.04 1.87 1.86 1x2mA16 LYS 57 HB3 -0.01 0.18 0.07 -0.04 1.79 1.98 1x2mA16 LYS 57 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1x2mA16 LYS 57 HG3 -0.01 -0.08 -0.26 -0.04 1.46 1.07 1x2mA16 LYS 57 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.65 1x2mA16 LYS 57 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.52 1x2mA16 LYS 57 HE2 -0.00 0.11 -0.17 -0.04 2.99 2.88 1x2mA16 LYS 57 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.86 1x2mA16 PRO 58 HA 0.01 0.05 0.45 -0.51 4.44 4.45 1x2mA16 PRO 58 HB2 0.01 0.01 0.12 -0.04 2.28 2.38 1x2mA16 PRO 58 HB3 0.02 0.02 0.11 -0.04 2.02 2.13 1x2mA16 PRO 58 HG2 0.01 -0.00 0.17 -0.04 2.03 2.16 1x2mA16 PRO 58 HG3 0.01 0.02 0.11 -0.04 2.03 2.14 1x2mA16 PRO 58 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 1x2mA16 PRO 58 HD3 0.01 0.21 0.20 -0.04 3.65 4.03 1x2mA16 SER 59 H 0.00 0.22 0.31 -0.55 8.46 8.45 1x2mA16 SER 59 HA 0.00 0.18 0.85 -0.75 4.49 4.77 1x2mA16 SER 59 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1x2mA16 SER 59 HB3 -0.00 -0.01 -0.02 -0.04 3.93 3.85 1x2mA16 GLY 60 H 0.00 0.15 0.15 -0.55 8.43 8.18 1x2mA16 GLY 60 HA2 0.00 0.25 0.94 -0.51 4.01 4.70 1x2mA16 GLY 60 HA3 0.00 0.02 0.24 -0.51 4.01 3.76 1x2mA16 PRO 61 HA 0.00 0.01 0.42 -0.51 4.44 4.36 1x2mA16 PRO 61 HB2 0.00 0.03 -0.05 -0.04 2.28 2.22 1x2mA16 PRO 61 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1x2mA16 PRO 61 HG2 0.00 0.03 0.13 -0.04 2.03 2.15 1x2mA16 PRO 61 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 1x2mA16 PRO 61 HD2 0.00 0.09 0.20 -0.04 3.68 3.93 1x2mA16 PRO 61 HD3 0.01 0.18 0.16 -0.04 3.65 3.96 1x2mA16 SER 62 H 0.00 0.10 0.22 -0.55 8.46 8.24 1x2mA16 SER 62 HA 0.00 0.21 0.86 -0.75 4.49 4.80 1x2mA16 SER 62 HB2 0.00 -0.01 0.02 -0.04 3.95 3.91 1x2mA16 SER 62 HB3 0.00 0.06 -0.00 -0.04 3.93 3.95 1x2mA16 SER 63 H 0.00 0.07 0.14 -0.55 8.46 8.12 1x2mA16 SER 63 HA 0.00 0.10 0.72 -0.75 4.49 4.55 1x2mA16 SER 63 HB2 0.00 0.03 0.04 -0.04 3.95 3.98 1x2mA16 SER 63 HB3 -0.00 -0.00 0.09 -0.04 3.93 3.98 1x2mA16 GLY 64 H 0.00 0.19 0.07 -0.55 8.43 8.14 1x2mA16 GLY 64 HA2 0.00 0.25 0.71 -0.51 4.01 4.46 1x2mA16 GLY 64 HA3 0.00 0.08 0.08 -0.51 4.01 3.66