============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -2.977 65.058-112.045 -99.200 -91.000 PHE 16 1.000 -1.938 57.471-109.061 -99.200 -91.000 TYR 17 0.840 -3.321 57.912-117.665 -99.200 -91.000 PHE 32 1.000 -10.259 68.641-110.049 -99.200 -91.000 PHE 38 1.000 -6.339 55.166-106.985 -99.200 -91.000 PHE 39 1.000 -6.109 53.090-114.876 -99.200 -91.000 HIS 59 0.900 -25.828 63.928-107.711 -99.200 -91.000 TRP 60 1.040 -21.053 64.945-110.706 -99.200 -91.000 TRP6 60 1.020 -21.911 67.069-111.288 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qanP1 MET 1 HA -0.01 0.05 0.22 -0.75 4.52 4.03 2qanP1 MET 1 HB2 -0.01 0.04 0.07 -0.04 2.15 2.22 2qanP1 MET 1 HB3 -0.01 -0.14 0.16 -0.04 2.03 1.99 2qanP1 MET 1 HG2 -0.01 -0.02 -0.01 -0.04 2.63 2.55 2qanP1 MET 1 HG3 -0.02 -0.07 -0.21 -0.04 2.56 2.21 2qanP1 MET 1 HE3 -0.01 0.00 -0.17 -0.04 2.10 1.88 2qanP1 VAL 2 H -0.02 0.19 0.11 -0.55 8.24 7.97 2qanP1 VAL 2 HA -0.12 0.28 0.85 -0.75 4.13 4.39 2qanP1 VAL 2 HB -0.13 -0.03 0.04 -0.04 2.12 1.96 2qanP1 VAL 2 HG13 0.05 0.01 -0.01 -0.04 0.97 0.99 2qanP1 VAL 2 HG23 -0.52 -0.01 -0.17 -0.04 0.95 0.20 2qanP1 THR 3 H -0.13 0.58 0.39 -0.55 8.28 8.58 2qanP1 THR 3 HA -0.06 -0.12 0.78 -0.75 4.39 4.23 2qanP1 THR 3 HB -0.04 -0.19 0.03 -0.04 4.32 4.08 2qanP1 THR 3 HG23 -0.03 0.07 -0.35 -0.04 1.22 0.87 2qanP1 ILE 4 H -0.05 0.13 -0.09 -0.55 8.25 7.69 2qanP1 ILE 4 HA -0.08 0.31 0.96 -0.75 4.18 4.61 2qanP1 ILE 4 HB -0.03 -0.07 0.11 -0.04 1.89 1.86 2qanP1 ILE 4 HG12 -0.08 0.03 -0.27 -0.04 1.49 1.13 2qanP1 ILE 4 HG13 -0.02 -0.04 -0.24 -0.04 1.21 0.87 2qanP1 ILE 4 HG23 -0.03 0.00 -0.17 -0.04 0.93 0.69 2qanP1 ILE 4 HD13 0.07 0.02 -0.03 -0.04 0.88 0.90 2qanP1 ARG 5 H -0.05 0.55 0.23 -0.55 8.46 8.63 2qanP1 ARG 5 HA -0.06 -0.01 0.88 -0.75 4.34 4.40 2qanP1 ARG 5 HB2 -0.04 0.04 0.17 -0.04 1.90 2.02 2qanP1 ARG 5 HB3 -0.05 -0.07 0.03 -0.04 1.80 1.67 2qanP1 ARG 5 HG2 -0.04 -0.08 -0.25 -0.04 1.67 1.26 2qanP1 ARG 5 HG3 -0.03 0.12 -0.04 -0.04 1.67 1.68 2qanP1 ARG 5 HD2 -0.01 0.12 -0.08 -0.04 3.22 3.22 2qanP1 ARG 5 HD3 -0.02 -0.09 -0.02 -0.04 3.22 3.04 2qanP1 LEU 6 H -0.06 0.06 0.17 -0.55 8.37 7.99 2qanP1 LEU 6 HA 0.03 0.35 0.67 -0.75 4.35 4.64 2qanP1 LEU 6 HB2 -0.14 -0.05 0.05 -0.04 1.64 1.46 2qanP1 LEU 6 HB3 0.09 -0.04 -0.11 -0.04 1.64 1.53 2qanP1 LEU 6 HG 0.06 0.05 -0.30 -0.04 1.64 1.41 2qanP1 LEU 6 HD13 -0.14 -0.01 -0.27 -0.04 0.93 0.47 2qanP1 LEU 6 HD23 -0.37 -0.00 -0.13 -0.04 0.89 0.35 2qanP1 ALA 7 H 0.11 -0.06 0.18 -0.55 8.40 8.09 2qanP1 ALA 7 HA 0.02 0.08 0.77 -0.75 4.34 4.45 2qanP1 ALA 7 HB3 -0.10 0.07 -0.08 -0.04 1.41 1.26 2qanP1 ARG 8 H 0.03 0.13 0.08 -0.55 8.46 8.14 2qanP1 ARG 8 HA -0.30 -0.13 0.31 -0.75 4.34 3.46 2qanP1 ARG 8 HB2 0.03 -0.01 0.10 -0.04 1.90 1.98 2qanP1 ARG 8 HB3 -0.04 0.06 0.10 -0.04 1.80 1.88 2qanP1 ARG 8 HG2 -0.10 0.10 -0.14 -0.04 1.67 1.49 2qanP1 ARG 8 HG3 -0.34 -0.16 0.04 -0.04 1.67 1.18 2qanP1 ARG 8 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2qanP1 ARG 8 HD3 -0.02 0.07 -0.08 -0.04 3.22 3.16 2qanP1 HIS 9 H -0.02 -0.11 0.09 -0.55 8.41 7.83 2qanP1 HIS 9 HA 0.00 0.16 0.69 -0.75 4.63 4.74 2qanP1 HIS 9 HB2 0.08 0.20 0.08 -0.04 3.26 3.58 2qanP1 HIS 9 HB3 -0.03 -0.04 0.18 -0.04 3.20 3.26 2qanP1 HIS 9 HD2 0.08 -0.04 -0.04 -0.04 6.97 6.93 2qanP1 HIS 9 HE1 0.07 0.02 0.01 -0.04 7.75 7.81 2qanP1 GLY 10 H -0.01 -0.24 0.11 -0.55 8.43 7.75 2qanP1 GLY 10 HA2 0.02 0.16 0.72 -0.51 4.01 4.40 2qanP1 GLY 10 HA3 0.04 0.11 0.32 -0.51 4.01 3.96 2qanP1 ALA 11 H 0.00 0.15 0.19 -0.55 8.40 8.20 2qanP1 ALA 11 HA -0.00 0.06 0.43 -0.75 4.34 4.08 2qanP1 ALA 11 HB3 -0.00 -0.00 0.13 -0.04 1.41 1.49 2qanP1 LYS 12 H 0.00 0.10 0.12 -0.55 8.42 8.09 2qanP1 LYS 12 HA 0.00 0.04 0.34 -0.75 4.32 3.95 2qanP1 LYS 12 HB2 0.00 0.01 0.14 -0.04 1.87 1.99 2qanP1 LYS 12 HB3 0.00 0.02 0.06 -0.04 1.79 1.83 2qanP1 LYS 12 HG2 0.01 -0.07 0.07 -0.04 1.46 1.42 2qanP1 LYS 12 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2qanP1 LYS 12 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2qanP1 LYS 12 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 2qanP1 LYS 12 HE2 0.01 0.00 0.00 -0.04 2.99 2.96 2qanP1 LYS 12 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 2qanP1 LYS 13 H 0.01 0.11 0.11 -0.55 8.42 8.09 2qanP1 LYS 13 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 2qanP1 LYS 13 HB2 0.01 0.27 0.02 -0.04 1.87 2.13 2qanP1 LYS 13 HB3 0.01 -0.00 0.09 -0.04 1.79 1.85 2qanP1 LYS 13 HG2 0.01 -0.00 0.01 -0.04 1.46 1.44 2qanP1 LYS 13 HG3 0.01 -0.12 -0.26 -0.04 1.46 1.05 2qanP1 LYS 13 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.57 2qanP1 LYS 13 HD3 0.01 0.05 -0.08 -0.04 1.68 1.61 2qanP1 LYS 13 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2qanP1 LYS 13 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.94 2qanP1 ARG 14 H 0.00 0.35 -1.43 -0.55 8.46 6.83 2qanP1 ARG 14 HA 0.01 0.18 0.87 -0.75 4.34 4.64 2qanP1 ARG 14 HB2 0.01 -0.12 0.12 -0.04 1.90 1.86 2qanP1 ARG 14 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 2qanP1 ARG 14 HG2 0.01 0.06 -0.25 -0.04 1.67 1.46 2qanP1 ARG 14 HG3 0.01 0.15 -0.12 -0.04 1.67 1.67 2qanP1 ARG 14 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.14 2qanP1 ARG 14 HD3 0.01 -0.05 0.00 -0.04 3.22 3.13 2qanP1 PRO 15 HA -0.09 0.02 0.45 -0.51 4.44 4.31 2qanP1 PRO 15 HB2 -0.72 -0.14 0.08 -0.04 2.28 1.46 2qanP1 PRO 15 HB3 -0.20 0.04 0.03 -0.04 2.02 1.85 2qanP1 PRO 15 HG2 -0.04 0.01 -0.07 -0.04 2.03 1.89 2qanP1 PRO 15 HG3 0.04 0.05 -0.01 -0.04 2.03 2.07 2qanP1 PRO 15 HD2 0.00 0.23 0.08 -0.04 3.68 3.94 2qanP1 PRO 15 HD3 -0.00 0.08 -0.34 -0.04 3.65 3.35 2qanP1 PHE 16 H -0.30 -0.08 0.06 -0.55 8.34 7.47 2qanP1 PHE 16 HA -0.09 0.12 0.55 -0.75 4.62 4.44 2qanP1 PHE 16 HB2 -0.05 0.19 -0.19 -0.04 3.15 3.05 2qanP1 PHE 16 HB3 -0.01 -0.07 -0.09 -0.04 3.06 2.85 2qanP1 PHE 16 HD2 0.04 0.00 -0.04 -0.04 7.28 7.25 2qanP1 PHE 16 HE2 0.00 -0.05 -0.05 -0.04 7.38 7.24 2qanP1 PHE 16 HZ -0.51 -0.06 -0.10 -0.04 7.32 6.61 2qanP1 TYR 17 H -0.13 0.08 0.09 -0.55 8.29 7.78 2qanP1 TYR 17 HA 0.08 0.25 0.19 -0.75 4.56 4.33 2qanP1 TYR 17 HB2 0.32 0.04 -0.06 -0.04 3.06 3.31 2qanP1 TYR 17 HB3 0.08 -0.12 -0.10 -0.04 2.98 2.80 2qanP1 TYR 17 HD2 0.18 0.00 -0.16 -0.04 7.15 7.14 2qanP1 TYR 17 HE2 0.08 0.06 -0.03 -0.04 6.85 6.92 2qanP1 GLN 18 H 0.17 0.07 0.32 -0.55 8.47 8.48 2qanP1 GLN 18 HA 0.28 0.03 1.03 -0.75 4.36 4.94 2qanP1 GLN 18 HB2 0.39 0.09 -0.01 -0.04 2.15 2.57 2qanP1 GLN 18 HB3 0.20 0.00 0.14 -0.04 2.02 2.32 2qanP1 GLN 18 HG2 0.04 -0.03 -0.15 -0.04 2.40 2.22 2qanP1 GLN 18 HG3 0.15 0.17 -0.08 -0.04 2.39 2.60 2qanP1 GLN 18 HE21 0.06 -0.03 -0.05 -0.04 6.97 6.92 2qanP1 GLN 18 HE22 0.27 0.05 -0.04 -0.04 7.69 7.93 2qanP1 VAL 19 H 0.14 0.12 0.11 -0.55 8.24 8.05 2qanP1 VAL 19 HA 0.00 0.16 0.54 -0.75 4.13 4.08 2qanP1 VAL 19 HB 0.04 0.25 -0.04 -0.04 2.12 2.33 2qanP1 VAL 19 HG13 -0.01 -0.05 -0.14 -0.04 0.97 0.73 2qanP1 VAL 19 HG23 0.00 -0.06 -0.18 -0.04 0.95 0.66 2qanP1 VAL 20 H -0.05 0.53 0.39 -0.55 8.24 8.55 2qanP1 VAL 20 HA -0.09 -0.12 0.90 -0.75 4.13 4.06 2qanP1 VAL 20 HB -0.35 0.03 -0.27 -0.04 2.12 1.49 2qanP1 VAL 20 HG13 -0.18 0.04 -0.13 -0.04 0.97 0.65 2qanP1 VAL 20 HG23 -0.64 0.02 -0.52 -0.04 0.95 -0.24 2qanP1 VAL 21 H -0.09 0.50 0.31 -0.55 8.24 8.40 2qanP1 VAL 21 HA -0.19 0.25 0.84 -0.75 4.13 4.28 2qanP1 VAL 21 HB -0.49 -0.09 0.23 -0.04 2.12 1.72 2qanP1 VAL 21 HG13 -1.10 0.00 -0.12 -0.04 0.97 -0.28 2qanP1 VAL 21 HG23 -0.10 0.01 0.03 -0.04 0.95 0.85 2qanP1 ALA 22 H -0.14 0.55 0.40 -0.55 8.40 8.66 2qanP1 ALA 22 HA -0.07 -0.01 0.83 -0.75 4.34 4.33 2qanP1 ALA 22 HB3 0.06 0.03 0.01 -0.04 1.41 1.48 2qanP1 ASP 23 H -0.02 0.28 0.15 -0.55 8.40 8.25 2qanP1 ASP 23 HA -0.06 0.25 0.82 -0.75 4.63 4.88 2qanP1 ASP 23 HB2 -0.04 0.02 -0.03 -0.04 2.71 2.62 2qanP1 ASP 23 HB3 -0.02 -0.03 0.14 -0.04 2.70 2.74 2qanP1 SER 24 H -0.03 0.94 0.30 -0.55 8.46 9.12 2qanP1 SER 24 HA -0.02 -0.01 0.27 -0.75 4.49 3.98 2qanP1 SER 24 HB2 -0.02 -0.08 0.06 -0.04 3.95 3.88 2qanP1 SER 24 HB3 -0.02 0.20 0.21 -0.04 3.93 4.27 2qanP1 ARG 25 H -0.01 0.04 -0.27 -0.55 8.46 7.67 2qanP1 ARG 25 HA -0.00 0.00 0.34 -0.75 4.34 3.93 2qanP1 ARG 25 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.85 2qanP1 ARG 25 HB3 -0.00 -0.02 -0.03 -0.04 1.80 1.70 2qanP1 ARG 25 HG2 -0.00 -0.01 0.01 -0.04 1.67 1.63 2qanP1 ARG 25 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.64 2qanP1 ARG 25 HD2 -0.00 0.02 0.01 -0.04 3.22 3.20 2qanP1 ARG 25 HD3 -0.01 -0.08 0.04 -0.04 3.22 3.12 2qanP1 ASN 26 H -0.01 0.16 -0.14 -0.55 8.53 8.00 2qanP1 ASN 26 HA 0.00 -0.13 0.43 -0.75 4.76 4.31 2qanP1 ASN 26 HB2 0.01 0.14 0.20 -0.04 2.88 3.19 2qanP1 ASN 26 HB3 0.02 0.01 0.08 -0.04 2.79 2.86 2qanP1 ASN 26 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.96 2qanP1 ASN 26 HD22 -0.01 -0.02 0.08 -0.04 7.74 7.74 2qanP1 ALA 27 H 0.01 -0.04 0.20 -0.55 8.40 8.02 2qanP1 ALA 27 HA 0.01 0.14 0.40 -0.75 4.34 4.13 2qanP1 ALA 27 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 2qanP1 ARG 28 H 0.02 0.08 0.15 -0.55 8.46 8.16 2qanP1 ARG 28 HA 0.02 0.16 0.39 -0.75 4.34 4.16 2qanP1 ARG 28 HB2 0.02 -0.01 0.14 -0.04 1.90 2.01 2qanP1 ARG 28 HB3 0.02 0.05 0.16 -0.04 1.80 1.99 2qanP1 ARG 28 HG2 0.02 0.03 0.11 -0.04 1.67 1.79 2qanP1 ARG 28 HG3 0.02 0.04 0.19 -0.04 1.67 1.88 2qanP1 ARG 28 HD2 0.03 -0.10 0.10 -0.04 3.22 3.21 2qanP1 ARG 28 HD3 0.03 0.03 0.11 -0.04 3.22 3.35 2qanP1 ASN 29 H 0.04 0.05 0.02 -0.55 8.53 8.10 2qanP1 ASN 29 HA 0.10 0.14 0.44 -0.75 4.76 4.69 2qanP1 ASN 29 HB2 0.08 -0.06 0.03 -0.04 2.88 2.89 2qanP1 ASN 29 HB3 0.20 0.06 0.15 -0.04 2.79 3.16 2qanP1 ASN 29 HD21 -0.00 -0.04 0.05 -0.04 7.03 7.00 2qanP1 ASN 29 HD22 0.03 -0.03 0.05 -0.04 7.74 7.75 2qanP1 GLY 30 H 0.07 0.08 -1.42 -0.55 8.43 6.62 2qanP1 GLY 30 HA2 0.05 0.01 0.25 -0.51 4.01 3.81 2qanP1 GLY 30 HA3 0.05 -0.09 0.21 -0.51 4.01 3.67 2qanP1 ARG 31 H 0.00 -0.00 0.10 -0.55 8.46 8.01 2qanP1 ARG 31 HA -0.21 0.11 0.59 -0.75 4.34 4.08 2qanP1 ARG 31 HB2 -0.13 0.03 0.09 -0.04 1.90 1.85 2qanP1 ARG 31 HB3 -0.05 -0.09 0.15 -0.04 1.80 1.78 2qanP1 ARG 31 HG2 -0.04 -0.07 -0.23 -0.04 1.67 1.28 2qanP1 ARG 31 HG3 -0.12 0.16 -0.17 -0.04 1.67 1.50 2qanP1 ARG 31 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.13 2qanP1 ARG 31 HD3 -0.04 -0.05 0.00 -0.04 3.22 3.10 2qanP1 PHE 32 H -0.72 0.18 0.14 -0.55 8.34 7.38 2qanP1 PHE 32 HA -0.04 0.08 0.84 -0.75 4.62 4.73 2qanP1 PHE 32 HB2 -0.04 -0.01 -0.13 -0.04 3.15 2.93 2qanP1 PHE 32 HB3 -0.01 0.12 -0.28 -0.04 3.06 2.85 2qanP1 PHE 32 HD2 0.03 0.09 -0.42 -0.04 7.28 6.94 2qanP1 PHE 32 HE2 0.05 0.01 -0.09 -0.04 7.38 7.31 2qanP1 PHE 32 HZ 0.03 -0.01 -0.06 -0.04 7.32 7.24 2qanP1 ILE 33 H 0.12 0.75 0.43 -0.55 8.25 9.01 2qanP1 ILE 33 HA 0.05 0.12 0.77 -0.75 4.18 4.38 2qanP1 ILE 33 HB -0.22 0.06 0.14 -0.04 1.89 1.83 2qanP1 ILE 33 HG12 -0.07 -0.00 -0.10 -0.04 1.49 1.28 2qanP1 ILE 33 HG13 -0.13 -0.11 -0.02 -0.04 1.21 0.91 2qanP1 ILE 33 HG23 0.18 -0.01 -0.07 -0.04 0.93 0.98 2qanP1 ILE 33 HD13 -0.54 -0.00 -0.17 -0.04 0.88 0.13 2qanP1 GLU 34 H 0.13 0.36 0.21 -0.55 8.60 8.75 2qanP1 GLU 34 HA 0.29 0.08 0.53 -0.75 4.29 4.44 2qanP1 GLU 34 HB2 0.20 0.03 -0.01 -0.04 2.09 2.27 2qanP1 GLU 34 HB3 0.26 0.15 -0.14 -0.04 1.99 2.21 2qanP1 GLU 34 HG2 0.27 -0.04 -0.03 -0.04 2.34 2.49 2qanP1 GLU 34 HG3 0.23 -0.06 -0.05 -0.04 2.34 2.42 2qanP1 ARG 35 H 0.11 0.17 0.08 -0.55 8.46 8.27 2qanP1 ARG 35 HA -0.20 0.04 0.59 -0.75 4.34 4.02 2qanP1 ARG 35 HB2 -0.26 0.00 0.06 -0.04 1.90 1.66 2qanP1 ARG 35 HB3 0.00 -0.04 0.15 -0.04 1.80 1.87 2qanP1 ARG 35 HG2 -0.10 0.21 -0.13 -0.04 1.67 1.61 2qanP1 ARG 35 HG3 -0.08 -0.03 -0.08 -0.04 1.67 1.44 2qanP1 ARG 35 HD2 0.05 -0.07 -0.52 -0.04 3.22 2.65 2qanP1 ARG 35 HD3 0.10 0.02 -0.26 -0.04 3.22 3.03 2qanP1 VAL 36 H -0.01 0.26 0.37 -0.55 8.24 8.30 2qanP1 VAL 36 HA 0.08 0.06 0.99 -0.75 4.13 4.51 2qanP1 VAL 36 HB 0.13 -0.02 -0.09 -0.04 2.12 2.10 2qanP1 VAL 36 HG13 0.04 -0.04 0.06 -0.04 0.97 0.99 2qanP1 VAL 36 HG23 0.10 0.00 -0.07 -0.04 0.95 0.93 2qanP1 GLY 37 H 0.10 0.06 -0.03 -0.55 8.43 8.02 2qanP1 GLY 37 HA2 0.15 -0.14 0.21 -0.51 4.01 3.72 2qanP1 GLY 37 HA3 0.07 0.11 0.20 -0.51 4.01 3.87 2qanP1 PHE 38 H 0.09 -0.01 0.08 -0.55 8.34 7.95 2qanP1 PHE 38 HA 0.10 0.01 0.94 -0.75 4.62 4.91 2qanP1 PHE 38 HB2 0.22 0.13 0.13 -0.04 3.15 3.59 2qanP1 PHE 38 HB3 0.14 -0.00 -0.17 -0.04 3.06 2.98 2qanP1 PHE 38 HD2 -0.13 0.06 -0.14 -0.04 7.28 7.03 2qanP1 PHE 38 HE2 -0.06 0.02 -0.20 -0.04 7.38 7.10 2qanP1 PHE 38 HZ 0.03 -0.03 -0.21 -0.04 7.32 7.07 2qanP1 PHE 39 H 0.23 0.61 0.29 -0.55 8.34 8.91 2qanP1 PHE 39 HA -0.48 0.10 0.76 -0.75 4.62 4.24 2qanP1 PHE 39 HB2 -0.15 0.10 -0.10 -0.04 3.15 2.95 2qanP1 PHE 39 HB3 -0.04 -0.07 -0.13 -0.04 3.06 2.78 2qanP1 PHE 39 HD2 -0.00 -0.04 -0.07 -0.04 7.28 7.13 2qanP1 PHE 39 HE2 0.01 0.00 -0.11 -0.04 7.38 7.24 2qanP1 PHE 39 HZ -0.03 0.03 -0.13 -0.04 7.32 7.15 2qanP1 ASN 40 H -1.05 0.54 0.26 -0.55 8.53 7.73 2qanP1 ASN 40 HA -0.76 0.15 0.89 -0.75 4.76 4.29 2qanP1 ASN 40 HB2 -0.73 0.08 -0.02 -0.04 2.88 2.17 2qanP1 ASN 40 HB3 -0.31 0.05 0.16 -0.04 2.79 2.66 2qanP1 ASN 40 HD21 -0.06 -0.06 0.04 -0.04 7.03 6.91 2qanP1 ASN 40 HD22 -0.21 0.20 0.08 -0.04 7.74 7.77 2qanP1 PRO 41 HA -0.19 0.16 0.54 -0.51 4.44 4.44 2qanP1 PRO 41 HB2 0.12 0.07 0.18 -0.04 2.28 2.61 2qanP1 PRO 41 HB3 0.32 -0.02 0.05 -0.04 2.02 2.33 2qanP1 PRO 41 HG2 -0.00 0.14 -0.10 -0.04 2.03 2.02 2qanP1 PRO 41 HG3 0.30 -0.06 -0.03 -0.04 2.03 2.20 2qanP1 PRO 41 HD2 -0.27 0.19 0.05 -0.04 3.68 3.61 2qanP1 PRO 41 HD3 -0.19 0.04 -0.03 -0.04 3.65 3.42 2qanP1 ILE 42 H -0.19 0.06 -0.71 -0.55 8.25 6.86 2qanP1 ILE 42 HA -0.03 0.22 0.89 -0.75 4.18 4.51 2qanP1 ILE 42 HB -0.03 -0.17 0.13 -0.04 1.89 1.78 2qanP1 ILE 42 HG12 -0.04 -0.12 -0.44 -0.04 1.49 0.85 2qanP1 ILE 42 HG13 0.00 0.02 -0.04 -0.04 1.21 1.15 2qanP1 ILE 42 HG23 0.00 0.09 -0.04 -0.04 0.93 0.94 2qanP1 ILE 42 HD13 0.00 0.08 0.08 -0.04 0.88 1.01 2qanP1 ALA 43 H -0.04 0.06 0.12 -0.55 8.40 7.99 2qanP1 ALA 43 HA -0.00 0.06 0.37 -0.75 4.34 4.02 2qanP1 ALA 43 HB3 -0.03 0.00 0.12 -0.04 1.41 1.45 2qanP1 SER 44 H 0.00 -0.21 0.27 -0.55 8.46 7.97 2qanP1 SER 44 HA 0.00 0.14 0.35 -0.75 4.49 4.23 2qanP1 SER 44 HB2 0.01 0.02 0.17 -0.04 3.95 4.10 2qanP1 SER 44 HB3 0.01 0.25 0.11 -0.04 3.93 4.26 2qanP1 GLU 45 H -0.00 0.16 0.22 -0.55 8.60 8.43 2qanP1 GLU 45 HA 0.00 0.05 0.35 -0.75 4.29 3.94 2qanP1 GLU 45 HB2 0.00 -0.00 -0.16 -0.04 2.09 1.89 2qanP1 GLU 45 HB3 0.01 0.17 0.26 -0.04 1.99 2.38 2qanP1 GLU 45 HG2 0.00 0.00 0.08 -0.04 2.34 2.39 2qanP1 GLU 45 HG3 0.00 0.04 0.06 -0.04 2.34 2.40 2qanP1 LYS 46 H 0.01 -0.11 -0.19 -0.55 8.42 7.58 2qanP1 LYS 46 HA 0.02 0.22 0.38 -0.75 4.32 4.19 2qanP1 LYS 46 HB2 0.03 0.01 0.20 -0.04 1.87 2.08 2qanP1 LYS 46 HB3 0.02 0.08 0.03 -0.04 1.79 1.88 2qanP1 LYS 46 HG2 0.02 -0.39 0.10 -0.04 1.46 1.15 2qanP1 LYS 46 HG3 0.03 0.51 0.17 -0.04 1.46 2.13 2qanP1 LYS 46 HD2 0.05 -0.01 0.08 -0.04 1.69 1.77 2qanP1 LYS 46 HD3 0.06 0.01 0.00 -0.04 1.68 1.71 2qanP1 LYS 46 HE2 0.03 0.06 -0.08 -0.04 2.99 2.96 2qanP1 LYS 46 HE3 0.02 -0.13 -0.25 -0.04 2.99 2.59 2qanP1 GLU 47 H 0.01 0.15 -1.11 -0.55 8.60 7.11 2qanP1 GLU 47 HA 0.01 0.02 0.26 -0.75 4.29 3.83 2qanP1 GLU 47 HB2 0.02 0.21 -0.28 -0.04 2.09 2.00 2qanP1 GLU 47 HB3 0.02 -0.03 0.07 -0.04 1.99 2.01 2qanP1 GLU 47 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.28 2qanP1 GLU 47 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 2qanP1 GLU 48 H 0.04 0.11 -1.37 -0.55 8.60 6.83 2qanP1 GLU 48 HA 0.04 0.16 0.79 -0.75 4.29 4.52 2qanP1 GLU 48 HB2 0.07 0.09 -0.15 -0.04 2.09 2.05 2qanP1 GLU 48 HB3 0.11 0.01 -0.07 -0.04 1.99 2.00 2qanP1 GLU 48 HG2 0.18 0.03 -0.05 -0.04 2.34 2.46 2qanP1 GLU 48 HG3 0.27 -0.12 -0.05 -0.04 2.34 2.40 2qanP1 GLY 49 H -0.00 -0.08 0.15 -0.55 8.43 7.95 2qanP1 GLY 49 HA2 0.03 0.04 0.31 -0.51 4.01 3.88 2qanP1 GLY 49 HA3 -0.07 0.10 0.43 -0.51 4.01 3.95 2qanP1 THR 50 H -0.18 -0.02 0.12 -0.55 8.28 7.65 2qanP1 THR 50 HA -0.56 0.12 0.68 -0.75 4.39 3.87 2qanP1 THR 50 HB -0.06 -0.01 0.03 -0.04 4.32 4.23 2qanP1 THR 50 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 2qanP1 ARG 51 H -0.66 0.66 0.28 -0.55 8.46 8.19 2qanP1 ARG 51 HA -0.08 0.20 0.93 -0.75 4.34 4.64 2qanP1 ARG 51 HB2 -0.11 -0.03 0.10 -0.04 1.90 1.82 2qanP1 ARG 51 HB3 0.09 -0.06 0.11 -0.04 1.80 1.90 2qanP1 ARG 51 HG2 0.23 0.04 0.02 -0.04 1.67 1.92 2qanP1 ARG 51 HG3 0.08 -0.02 0.13 -0.04 1.67 1.81 2qanP1 ARG 51 HD2 0.04 0.14 -0.11 -0.04 3.22 3.25 2qanP1 ARG 51 HD3 0.29 -0.08 -0.18 -0.04 3.22 3.21 2qanP1 LEU 52 H 0.02 -0.03 0.17 -0.55 8.37 7.99 2qanP1 LEU 52 HA 0.01 0.20 0.46 -0.75 4.35 4.28 2qanP1 LEU 52 HB2 -0.02 0.04 -0.52 -0.04 1.64 1.10 2qanP1 LEU 52 HB3 0.00 -0.09 -0.15 -0.04 1.64 1.36 2qanP1 LEU 52 HG 0.00 -0.02 -0.08 -0.04 1.64 1.50 2qanP1 LEU 52 HD13 -0.04 0.01 0.04 -0.04 0.93 0.90 2qanP1 LEU 52 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2qanP1 ASP 53 H 0.03 0.08 0.16 -0.55 8.40 8.12 2qanP1 ASP 53 HA 0.04 0.04 0.40 -0.75 4.63 4.35 2qanP1 ASP 53 HB2 0.06 -0.00 -0.02 -0.04 2.71 2.71 2qanP1 ASP 53 HB3 0.06 0.29 -0.01 -0.04 2.70 3.01 2qanP1 LEU 54 H 0.02 0.15 0.03 -0.55 8.37 8.02 2qanP1 LEU 54 HA 0.03 0.10 0.23 -0.75 4.35 3.97 2qanP1 LEU 54 HB2 0.02 -0.03 0.08 -0.04 1.64 1.66 2qanP1 LEU 54 HB3 0.02 0.07 -0.01 -0.04 1.64 1.69 2qanP1 LEU 54 HG 0.01 -0.13 0.07 -0.04 1.64 1.56 2qanP1 LEU 54 HD13 0.01 0.04 0.01 -0.04 0.93 0.95 2qanP1 LEU 54 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 2qanP1 ASP 55 H 0.03 0.06 -0.21 -0.55 8.40 7.73 2qanP1 ASP 55 HA 0.03 0.07 0.34 -0.75 4.63 4.32 2qanP1 ASP 55 HB2 0.02 -0.07 0.08 -0.04 2.71 2.70 2qanP1 ASP 55 HB3 0.01 0.07 0.00 -0.04 2.70 2.74 2qanP1 ARG 56 H 0.05 0.13 -0.10 -0.55 8.46 7.99 2qanP1 ARG 56 HA 0.06 0.03 0.41 -0.75 4.34 4.08 2qanP1 ARG 56 HB2 0.10 0.12 0.15 -0.04 1.90 2.23 2qanP1 ARG 56 HB3 0.17 0.02 -0.03 -0.04 1.80 1.92 2qanP1 ARG 56 HG2 0.05 -0.07 0.06 -0.04 1.67 1.66 2qanP1 ARG 56 HG3 0.08 0.04 0.03 -0.04 1.67 1.77 2qanP1 ARG 56 HD2 -0.01 -0.04 -0.03 -0.04 3.22 3.10 2qanP1 ARG 56 HD3 0.00 0.01 -0.00 -0.04 3.22 3.19 2qanP1 ILE 57 H 0.10 0.41 -0.15 -0.55 8.25 8.06 2qanP1 ILE 57 HA 0.18 -0.02 0.33 -0.75 4.18 3.92 2qanP1 ILE 57 HB 0.06 0.06 0.09 -0.04 1.89 2.06 2qanP1 ILE 57 HG12 0.08 0.15 -0.06 -0.04 1.49 1.62 2qanP1 ILE 57 HG13 0.04 -0.11 -0.23 -0.04 1.21 0.87 2qanP1 ILE 57 HG23 0.06 -0.02 -0.16 -0.04 0.93 0.77 2qanP1 ILE 57 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 2qanP1 ALA 58 H 0.08 0.77 -0.12 -0.55 8.40 8.58 2qanP1 ALA 58 HA 0.06 -0.03 0.34 -0.75 4.34 3.96 2qanP1 ALA 58 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 2qanP1 HIS 59 H 0.12 0.42 -0.07 -0.55 8.41 8.34 2qanP1 HIS 59 HA -0.09 -0.01 0.32 -0.75 4.63 4.10 2qanP1 HIS 59 HB2 -0.12 -0.02 0.13 -0.04 3.26 3.22 2qanP1 HIS 59 HB3 -0.20 0.14 0.16 -0.04 3.20 3.26 2qanP1 HIS 59 HD2 -1.03 -0.01 -0.09 -0.04 6.97 5.80 2qanP1 HIS 59 HE1 -0.20 -0.01 -0.02 -0.04 7.75 7.48 2qanP1 TRP 60 H 0.19 0.36 -0.19 -0.55 7.97 7.79 2qanP1 TRP 60 HA -0.13 0.06 0.45 -0.75 4.62 4.24 2qanP1 TRP 60 HB2 0.03 0.12 0.13 -0.04 3.23 3.47 2qanP1 TRP 60 HB3 -0.00 -0.05 -0.09 -0.04 3.23 3.05 2qanP1 TRP 60 HD1 0.09 0.06 -0.04 -0.04 7.22 7.29 2qanP1 TRP 60 HE1 0.11 -0.02 -0.05 -0.04 10.20 10.20 2qanP1 TRP 60 HE3 -0.03 0.00 -0.05 -0.04 7.59 7.47 2qanP1 TRP 60 HZ2 0.08 0.00 -0.06 -0.04 7.44 7.42 2qanP1 TRP 60 HZ3 0.00 0.04 -0.04 -0.04 7.13 7.08 2qanP1 TRP 60 HH2 0.05 -0.00 -0.04 -0.04 7.19 7.15 2qanP1 VAL 61 H 0.20 0.58 0.07 -0.55 8.24 8.53 2qanP1 VAL 61 HA 0.10 0.06 0.35 -0.75 4.13 3.88 2qanP1 VAL 61 HB 0.06 0.01 0.09 -0.04 2.12 2.23 2qanP1 VAL 61 HG13 0.03 0.01 -0.06 -0.04 0.97 0.91 2qanP1 VAL 61 HG23 0.08 0.15 0.02 -0.04 0.95 1.16 2qanP1 GLY 62 H 0.02 0.74 -0.18 -0.55 8.43 8.47 2qanP1 GLY 62 HA2 0.00 0.02 0.47 -0.51 4.01 3.99 2qanP1 GLY 62 HA3 -0.02 -0.01 0.29 -0.51 4.01 3.77 2qanP1 GLN 63 H -0.02 0.43 -0.44 -0.55 8.47 7.89 2qanP1 GLN 63 HA -0.06 0.10 0.82 -0.75 4.36 4.47 2qanP1 GLN 63 HB2 -0.16 0.05 0.23 -0.04 2.15 2.23 2qanP1 GLN 63 HB3 -0.10 -0.11 0.22 -0.04 2.02 1.99 2qanP1 GLN 63 HG2 -0.24 -0.06 0.03 -0.04 2.40 2.09 2qanP1 GLN 63 HG3 -0.50 0.29 0.06 -0.04 2.39 2.20 2qanP1 GLN 63 HE21 -0.20 -0.06 -0.01 -0.04 6.97 6.66 2qanP1 GLN 63 HE22 -0.20 -0.00 0.01 -0.04 7.69 7.45 2qanP1 GLY 64 H 0.04 0.35 -0.29 -0.55 8.43 7.99 2qanP1 GLY 64 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 2qanP1 GLY 64 HA3 0.06 0.11 0.89 -0.51 4.01 4.56 2qanP1 ALA 65 H 0.13 0.40 0.07 -0.55 8.40 8.45 2qanP1 ALA 65 HA 0.04 0.39 0.57 -0.75 4.34 4.59 2qanP1 ALA 65 HB3 0.15 -0.08 -0.37 -0.04 1.41 1.07 2qanP1 THR 66 H -0.01 0.05 0.28 -0.55 8.28 8.05 2qanP1 THR 66 HA 0.01 0.27 0.87 -0.75 4.39 4.78 2qanP1 THR 66 HB -0.02 -0.18 0.20 -0.04 4.32 4.27 2qanP1 THR 66 HG23 -0.01 0.04 0.09 -0.04 1.22 1.30 2qanP1 ILE 67 H -0.02 0.20 0.11 -0.55 8.25 7.99 2qanP1 ILE 67 HA -0.03 0.06 0.53 -0.75 4.18 3.98 2qanP1 ILE 67 HB -0.01 0.39 0.10 -0.04 1.89 2.33 2qanP1 ILE 67 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.32 2qanP1 ILE 67 HG13 -0.05 -0.03 -0.03 -0.04 1.21 1.05 2qanP1 ILE 67 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 2qanP1 ILE 67 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.80 2qanP1 SER 68 H -0.06 0.53 0.34 -0.55 8.46 8.73 2qanP1 SER 68 HA -0.05 0.16 0.66 -0.75 4.49 4.50 2qanP1 SER 68 HB2 -0.07 0.06 0.18 -0.04 3.95 4.08 2qanP1 SER 68 HB3 -0.06 0.13 0.25 -0.04 3.93 4.20 2qanP1 ASP 69 H -0.06 0.20 0.19 -0.55 8.40 8.18 2qanP1 ASP 69 HA -0.06 0.13 0.31 -0.75 4.63 4.26 2qanP1 ASP 69 HB2 -0.07 -0.06 0.11 -0.04 2.71 2.65 2qanP1 ASP 69 HB3 -0.06 0.06 0.03 -0.04 2.70 2.69 2qanP1 ARG 70 H -0.12 0.00 -0.31 -0.55 8.46 7.48 2qanP1 ARG 70 HA -0.16 0.15 0.44 -0.75 4.34 4.01 2qanP1 ARG 70 HB2 -0.19 0.03 0.07 -0.04 1.90 1.77 2qanP1 ARG 70 HB3 -0.22 -0.14 0.11 -0.04 1.80 1.51 2qanP1 ARG 70 HG2 -0.41 -0.01 -0.06 -0.04 1.67 1.15 2qanP1 ARG 70 HG3 -0.43 0.02 -0.24 -0.04 1.67 0.97 2qanP1 ARG 70 HD2 -0.22 0.02 0.01 -0.04 3.22 2.99 2qanP1 ARG 70 HD3 -0.20 0.01 -0.02 -0.04 3.22 2.97 2qanP1 VAL 71 H -0.16 0.02 -0.02 -0.55 8.24 7.54 2qanP1 VAL 71 HA -0.21 0.04 0.29 -0.75 4.13 3.50 2qanP1 VAL 71 HB -0.12 -0.06 -0.03 -0.04 2.12 1.88 2qanP1 VAL 71 HG13 -0.08 0.09 0.13 -0.04 0.97 1.07 2qanP1 VAL 71 HG23 -0.06 0.03 -0.19 -0.04 0.95 0.68 2qanP1 ALA 72 H -0.09 0.65 -0.32 -0.55 8.40 8.10 2qanP1 ALA 72 HA -0.05 0.01 0.28 -0.75 4.34 3.82 2qanP1 ALA 72 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.23 2qanP1 ALA 73 H -0.10 0.42 -0.31 -0.55 8.40 7.86 2qanP1 ALA 73 HA -0.06 0.00 0.39 -0.75 4.34 3.92 2qanP1 ALA 73 HB3 -0.10 0.04 0.14 -0.04 1.41 1.45 2qanP1 LEU 74 H -0.15 0.36 -0.13 -0.55 8.37 7.90 2qanP1 LEU 74 HA -0.10 -0.02 0.32 -0.75 4.35 3.80 2qanP1 LEU 74 HB2 -0.13 0.21 0.16 -0.04 1.64 1.83 2qanP1 LEU 74 HB3 -0.10 -0.01 -0.05 -0.04 1.64 1.43 2qanP1 LEU 74 HG -0.35 0.06 -0.06 -0.04 1.64 1.24 2qanP1 LEU 74 HD13 -0.38 -0.02 -0.07 -0.04 0.93 0.42 2qanP1 LEU 74 HD23 -0.40 -0.01 -0.05 -0.04 0.89 0.38 2qanP1 ILE 75 H -0.07 0.45 -0.16 -0.55 8.25 7.93 2qanP1 ILE 75 HA -0.03 -0.06 0.25 -0.75 4.18 3.59 2qanP1 ILE 75 HB -0.03 0.12 -0.01 -0.04 1.89 1.93 2qanP1 ILE 75 HG12 -0.03 -0.09 -0.03 -0.04 1.49 1.30 2qanP1 ILE 75 HG13 -0.05 0.30 0.10 -0.04 1.21 1.52 2qanP1 ILE 75 HG23 -0.01 -0.03 -0.03 -0.04 0.93 0.82 2qanP1 ILE 75 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.72 2qanP1 LYS 76 H -0.04 0.33 -0.45 -0.55 8.42 7.71 2qanP1 LYS 76 HA -0.02 0.11 0.70 -0.75 4.32 4.36 2qanP1 LYS 76 HB2 -0.03 0.08 0.09 -0.04 1.87 1.97 2qanP1 LYS 76 HB3 -0.02 -0.08 0.01 -0.04 1.79 1.66 2qanP1 LYS 76 HG2 -0.03 0.18 0.00 -0.04 1.46 1.57 2qanP1 LYS 76 HG3 -0.02 -0.07 -0.03 -0.04 1.46 1.30 2qanP1 LYS 76 HD2 -0.02 0.01 -0.47 -0.04 1.69 1.17 2qanP1 LYS 76 HD3 -0.01 -0.03 -0.10 -0.04 1.68 1.49 2qanP1 LYS 76 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 2qanP1 LYS 76 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2qanP1 GLU 77 H -0.04 0.63 0.14 -0.55 8.60 8.78 2qanP1 GLU 77 HA -0.02 -0.04 0.35 -0.75 4.29 3.82 2qanP1 GLU 77 HB2 -0.03 0.05 0.07 -0.04 2.09 2.14 2qanP1 GLU 77 HB3 -0.02 -0.09 0.03 -0.04 1.99 1.88 2qanP1 GLU 77 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 2qanP1 GLU 77 HG3 -0.05 0.31 -0.15 -0.04 2.34 2.41 2qanP1 VAL 78 H -0.02 0.36 -0.66 -0.55 8.24 7.37 2qanP1 VAL 78 HA -0.01 0.03 0.79 -0.75 4.13 4.19 2qanP1 VAL 78 HB -0.02 -0.07 -0.07 -0.04 2.12 1.92 2qanP1 VAL 78 HG13 -0.02 0.11 -0.07 -0.04 0.97 0.94 2qanP1 VAL 78 HG23 -0.01 0.00 -0.12 -0.04 0.95 0.78 2qanP1 ASN 79 H -0.01 0.06 0.11 -0.55 8.53 8.15 2qanP1 ASN 79 HA -0.01 0.07 0.39 -0.75 4.76 4.46 2qanP1 ASN 79 HB2 -0.00 -0.00 -0.08 -0.04 2.88 2.75 2qanP1 ASN 79 HB3 -0.00 -0.02 0.06 -0.04 2.79 2.79 2qanP1 ASN 79 HD21 -0.00 0.01 0.06 -0.04 7.03 7.05 2qanP1 ASN 79 HD22 -0.00 -0.01 0.04 -0.04 7.74 7.73 2qanP1 LYS 80 H -0.00 0.11 0.12 -0.55 8.42 8.09 2qanP1 LYS 80 HA 0.00 0.18 0.62 -0.75 4.32 4.37 2qanP1 LYS 80 HB2 -0.00 0.01 0.11 -0.04 1.87 1.95 2qanP1 LYS 80 HB3 0.00 -0.04 0.07 -0.04 1.79 1.78 2qanP1 LYS 80 HG2 0.00 -0.10 -0.03 -0.04 1.46 1.30 2qanP1 LYS 80 HG3 -0.00 0.29 -0.07 -0.04 1.46 1.63 2qanP1 LYS 80 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.64 2qanP1 LYS 80 HD3 -0.00 0.01 0.00 -0.04 1.68 1.64 2qanP1 LYS 80 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2qanP1 LYS 80 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93