============================================================================= 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. HIS 22 0.900 19.624 56.672 13.345 -99.200 -91.000 TYR 23 0.840 24.942 56.542 9.087 -99.200 -91.000 HIS 42 0.900 10.456 60.621 12.902 -99.200 -91.000 PHE 45 1.000 12.814 58.565 1.352 -99.200 -91.000 TRP 53 1.040 23.387 60.983 -2.718 -99.200 -91.000 TRP6 53 1.020 21.804 60.705 -1.000 -99.200 -91.000 HIS 60 0.900 25.236 67.737 8.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f2lD1 VAL 5 HA -0.00 -0.01 0.19 -0.75 4.13 3.55 1f2lD1 VAL 5 HB -0.00 -0.07 0.05 -0.04 2.12 2.06 1f2lD1 VAL 5 HG13 -0.00 0.00 -0.08 -0.04 0.97 0.85 1f2lD1 VAL 5 HG23 -0.00 0.00 0.05 -0.04 0.95 0.96 1f2lD1 THR 6 H 0.00 0.26 0.17 -0.55 8.28 8.16 1f2lD1 THR 6 HA 0.00 0.11 0.65 -0.75 4.39 4.40 1f2lD1 THR 6 HB 0.00 0.10 -0.04 -0.04 4.32 4.34 1f2lD1 THR 6 HG23 0.00 -0.09 0.14 -0.04 1.22 1.23 1f2lD1 LYS 7 H 0.00 0.11 0.13 -0.55 8.42 8.10 1f2lD1 LYS 7 HA 0.00 0.12 0.61 -0.75 4.32 4.30 1f2lD1 LYS 7 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 1f2lD1 LYS 7 HB3 0.00 0.09 -0.09 -0.04 1.79 1.76 1f2lD1 LYS 7 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1f2lD1 LYS 7 HG3 0.00 0.04 0.02 -0.04 1.46 1.49 1f2lD1 LYS 7 HD2 0.00 -0.05 -0.11 -0.04 1.69 1.49 1f2lD1 LYS 7 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1f2lD1 LYS 7 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 1f2lD1 LYS 7 HE3 0.00 -0.06 0.10 -0.04 2.99 2.98 1f2lD1 CYS 8 H 0.00 0.19 0.07 -0.55 8.50 8.21 1f2lD1 CYS 8 HA 0.00 0.02 0.65 -0.75 4.58 4.50 1f2lD1 CYS 8 HB2 0.00 -0.03 -0.25 -0.04 2.97 2.66 1f2lD1 CYS 8 HB3 0.00 0.04 0.06 -0.04 2.97 3.03 1f2lD1 ASN 9 H 0.00 0.10 0.09 -0.55 8.53 8.17 1f2lD1 ASN 9 HA 0.00 0.25 0.99 -0.75 4.76 5.26 1f2lD1 ASN 9 HB2 0.00 0.02 0.01 -0.04 2.88 2.87 1f2lD1 ASN 9 HB3 0.00 0.02 -0.02 -0.04 2.79 2.75 1f2lD1 ASN 9 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 1f2lD1 ASN 9 HD22 0.00 0.01 -0.01 -0.04 7.74 7.70 1f2lD1 ILE 10 H 0.01 0.07 0.14 -0.55 8.25 7.92 1f2lD1 ILE 10 HA 0.01 0.17 0.59 -0.75 4.18 4.19 1f2lD1 ILE 10 HB 0.01 0.05 0.04 -0.04 1.89 1.95 1f2lD1 ILE 10 HG12 0.01 0.01 -0.03 -0.04 1.49 1.44 1f2lD1 ILE 10 HG13 0.01 -0.08 0.01 -0.04 1.21 1.11 1f2lD1 ILE 10 HG23 0.00 -0.00 0.01 -0.04 0.93 0.91 1f2lD1 ILE 10 HD13 0.02 0.01 -0.30 -0.04 0.88 0.57 1f2lD1 THR 11 H 0.01 0.26 0.22 -0.55 8.28 8.23 1f2lD1 THR 11 HA 0.01 0.11 0.70 -0.75 4.39 4.46 1f2lD1 THR 11 HB 0.01 0.04 -0.40 -0.04 4.32 3.93 1f2lD1 THR 11 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1f2lD1 CYS 12 H 0.02 0.24 0.10 -0.55 8.50 8.30 1f2lD1 CYS 12 HA 0.03 0.10 0.72 -0.75 4.58 4.67 1f2lD1 CYS 12 HB2 0.02 0.02 -0.03 -0.04 2.97 2.94 1f2lD1 CYS 12 HB3 0.04 0.04 -0.19 -0.04 2.97 2.82 1f2lD1 SER 13 H 0.03 0.11 0.09 -0.55 8.46 8.15 1f2lD1 SER 13 HA 0.02 0.26 1.02 -0.75 4.49 5.03 1f2lD1 SER 13 HB2 0.02 0.04 -0.08 -0.04 3.95 3.89 1f2lD1 SER 13 HB3 0.02 -0.09 0.17 -0.04 3.93 4.00 1f2lD1 LYS 14 H 0.04 0.09 0.18 -0.55 8.42 8.16 1f2lD1 LYS 14 HA 0.04 0.16 0.82 -0.75 4.32 4.58 1f2lD1 LYS 14 HB2 0.04 -0.05 0.15 -0.04 1.87 1.97 1f2lD1 LYS 14 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 1f2lD1 LYS 14 HG2 0.03 0.01 0.02 -0.04 1.46 1.48 1f2lD1 LYS 14 HG3 0.03 0.02 0.07 -0.04 1.46 1.54 1f2lD1 LYS 14 HD2 0.02 -0.10 -0.15 -0.04 1.69 1.42 1f2lD1 LYS 14 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1f2lD1 LYS 14 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1f2lD1 LYS 14 HE3 0.02 0.04 -0.04 -0.04 2.99 2.97 1f2lD1 MET 15 H 0.05 0.13 0.13 -0.55 8.47 8.24 1f2lD1 MET 15 HA 0.09 0.24 0.72 -0.75 4.52 4.80 1f2lD1 MET 15 HB2 0.08 -0.03 0.02 -0.04 2.15 2.18 1f2lD1 MET 15 HB3 0.10 -0.03 0.07 -0.04 2.03 2.12 1f2lD1 MET 15 HG2 0.04 0.07 -0.12 -0.04 2.63 2.57 1f2lD1 MET 15 HG3 0.03 -0.07 -0.06 -0.04 2.56 2.42 1f2lD1 MET 15 HE3 0.03 0.00 -0.45 -0.04 2.10 1.64 1f2lD1 THR 16 H 0.16 0.67 0.36 -0.55 8.28 8.93 1f2lD1 THR 16 HA 0.09 0.04 0.55 -0.75 4.39 4.31 1f2lD1 THR 16 HB 0.22 -0.06 0.12 -0.04 4.32 4.56 1f2lD1 THR 16 HG23 0.30 0.08 -0.16 -0.04 1.22 1.39 1f2lD1 SER 17 H -0.01 0.08 0.16 -0.55 8.46 8.15 1f2lD1 SER 17 HA 0.07 0.04 0.52 -0.75 4.49 4.37 1f2lD1 SER 17 HB2 -0.19 0.06 0.05 -0.04 3.95 3.84 1f2lD1 SER 17 HB3 -0.06 -0.01 0.13 -0.04 3.93 3.95 1f2lD1 LYS 18 H -0.60 0.03 0.12 -0.55 8.42 7.41 1f2lD1 LYS 18 HA -3.73 -0.01 0.23 -0.75 4.32 0.05 1f2lD1 LYS 18 HB2 -1.06 -0.05 0.11 -0.04 1.87 0.83 1f2lD1 LYS 18 HB3 -0.63 0.02 -0.01 -0.04 1.79 1.13 1f2lD1 LYS 18 HG2 -0.60 0.06 -0.31 -0.04 1.46 0.57 1f2lD1 LYS 18 HG3 -1.05 -0.03 -0.01 -0.04 1.46 0.33 1f2lD1 LYS 18 HD2 -0.24 -0.06 -0.00 -0.04 1.69 1.35 1f2lD1 LYS 18 HD3 -0.29 0.02 -0.05 -0.04 1.68 1.31 1f2lD1 LYS 18 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 1f2lD1 LYS 18 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 1f2lD1 ILE 19 H -1.38 0.15 0.09 -0.55 8.25 6.55 1f2lD1 ILE 19 HA -0.34 0.21 0.77 -0.75 4.18 4.06 1f2lD1 ILE 19 HB -0.06 -0.06 -0.02 -0.04 1.89 1.71 1f2lD1 ILE 19 HG12 -0.42 0.03 -0.09 -0.04 1.49 0.97 1f2lD1 ILE 19 HG13 -0.35 0.17 -0.35 -0.04 1.21 0.64 1f2lD1 ILE 19 HG23 -0.12 0.03 -0.11 -0.04 0.93 0.68 1f2lD1 ILE 19 HD13 -0.34 -0.02 -0.14 -0.04 0.88 0.33 1f2lD1 PRO 20 HA -0.12 0.03 0.48 -0.51 4.44 4.32 1f2lD1 PRO 20 HB2 -0.07 -0.03 0.08 -0.04 2.28 2.22 1f2lD1 PRO 20 HB3 -0.07 0.06 0.09 -0.04 2.02 2.05 1f2lD1 PRO 20 HG2 -0.09 0.07 0.07 -0.04 2.03 2.04 1f2lD1 PRO 20 HG3 -0.12 0.07 0.05 -0.04 2.03 2.00 1f2lD1 PRO 20 HD2 -0.15 0.11 0.18 -0.04 3.68 3.78 1f2lD1 PRO 20 HD3 -0.21 0.23 0.11 -0.04 3.65 3.75 1f2lD1 VAL 21 H -0.08 0.15 0.22 -0.55 8.24 7.98 1f2lD1 VAL 21 HA -0.03 0.13 0.20 -0.75 4.13 3.68 1f2lD1 VAL 21 HB -0.39 0.07 0.07 -0.04 2.12 1.84 1f2lD1 VAL 21 HG13 0.00 0.00 0.06 -0.04 0.97 0.99 1f2lD1 VAL 21 HG23 -0.18 0.00 0.02 -0.04 0.95 0.76 1f2lD1 ALA 22 H -0.07 -0.01 -0.35 -0.55 8.40 7.42 1f2lD1 ALA 22 HA -0.04 0.16 0.41 -0.75 4.34 4.11 1f2lD1 ALA 22 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 1f2lD1 LEU 23 H -0.03 0.61 -0.40 -0.55 8.37 8.00 1f2lD1 LEU 23 HA 0.01 0.11 0.63 -0.75 4.35 4.35 1f2lD1 LEU 23 HB2 -0.02 0.18 0.03 -0.04 1.64 1.79 1f2lD1 LEU 23 HB3 0.02 -0.16 0.11 -0.04 1.64 1.58 1f2lD1 LEU 23 HG -0.02 -0.07 -0.07 -0.04 1.64 1.44 1f2lD1 LEU 23 HD13 -0.06 -0.00 0.04 -0.04 0.93 0.87 1f2lD1 LEU 23 HD23 0.01 0.00 0.01 -0.04 0.89 0.87 1f2lD1 LEU 24 H 0.01 0.40 -0.28 -0.55 8.37 7.95 1f2lD1 LEU 24 HA 0.08 0.15 0.64 -0.75 4.35 4.46 1f2lD1 LEU 24 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 1f2lD1 LEU 24 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 1f2lD1 LEU 24 HG 0.05 0.01 -0.10 -0.04 1.64 1.56 1f2lD1 LEU 24 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 1f2lD1 LEU 24 HD23 0.13 -0.01 -0.24 -0.04 0.89 0.72 1f2lD1 ILE 25 H 0.08 0.57 0.38 -0.55 8.25 8.73 1f2lD1 ILE 25 HA 0.08 0.24 1.02 -0.75 4.18 4.77 1f2lD1 ILE 25 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 1f2lD1 ILE 25 HG12 -0.02 0.09 -0.26 -0.04 1.49 1.25 1f2lD1 ILE 25 HG13 -0.03 -0.04 -0.29 -0.04 1.21 0.81 1f2lD1 ILE 25 HG23 0.01 0.00 -0.23 -0.04 0.93 0.67 1f2lD1 ILE 25 HD13 -0.29 -0.03 -0.11 -0.04 0.88 0.41 1f2lD1 HIS 26 H 0.15 0.22 0.31 -0.55 8.41 8.54 1f2lD1 HIS 26 HA 0.07 0.11 0.55 -0.75 4.63 4.61 1f2lD1 HIS 26 HB2 -0.01 0.18 -0.23 -0.04 3.26 3.16 1f2lD1 HIS 26 HB3 -0.00 -0.07 -0.08 -0.04 3.20 3.01 1f2lD1 HIS 26 HD2 -0.03 -0.06 -0.25 -0.04 6.97 6.59 1f2lD1 HIS 26 HE1 -0.08 -0.02 0.04 -0.04 7.75 7.65 1f2lD1 TYR 27 H -0.74 0.34 0.25 -0.55 8.29 7.60 1f2lD1 TYR 27 HA -0.00 0.42 0.75 -0.75 4.56 4.98 1f2lD1 TYR 27 HB2 -0.05 -0.02 0.01 -0.04 3.06 2.96 1f2lD1 TYR 27 HB3 -0.05 -0.03 -0.16 -0.04 2.98 2.69 1f2lD1 TYR 27 HD2 -0.09 -0.02 -0.17 -0.04 7.15 6.83 1f2lD1 TYR 27 HE2 -0.07 0.02 -0.07 -0.04 6.85 6.70 1f2lD1 GLN 28 H 0.10 0.48 0.35 -0.55 8.47 8.85 1f2lD1 GLN 28 HA -0.27 0.09 0.51 -0.75 4.36 3.94 1f2lD1 GLN 28 HB2 -0.03 0.02 0.18 -0.04 2.15 2.27 1f2lD1 GLN 28 HB3 0.00 0.08 -0.03 -0.04 2.02 2.02 1f2lD1 GLN 28 HG2 0.06 -0.05 -0.04 -0.04 2.40 2.33 1f2lD1 GLN 28 HG3 0.03 0.11 -0.24 -0.04 2.39 2.25 1f2lD1 GLN 28 HE21 0.04 -0.00 -0.08 -0.04 6.97 6.89 1f2lD1 GLN 28 HE22 0.15 -0.01 -0.16 -0.04 7.69 7.63 1f2lD1 GLN 29 H -0.00 0.17 0.21 -0.55 8.47 8.30 1f2lD1 GLN 29 HA 0.06 0.20 1.12 -0.75 4.36 4.98 1f2lD1 GLN 29 HB2 0.03 -0.01 0.14 -0.04 2.15 2.26 1f2lD1 GLN 29 HB3 0.07 -0.09 0.01 -0.04 2.02 1.97 1f2lD1 GLN 29 HG2 0.02 -0.10 0.10 -0.04 2.40 2.38 1f2lD1 GLN 29 HG3 0.01 0.32 -0.03 -0.04 2.39 2.65 1f2lD1 GLN 29 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1f2lD1 GLN 29 HE22 0.02 -0.01 0.01 -0.04 7.69 7.67 1f2lD1 ASN 30 H 0.02 0.31 0.32 -0.55 8.53 8.63 1f2lD1 ASN 30 HA 0.01 0.10 0.63 -0.75 4.76 4.74 1f2lD1 ASN 30 HB2 0.01 -0.07 0.26 -0.04 2.88 3.03 1f2lD1 ASN 30 HB3 0.02 0.01 0.15 -0.04 2.79 2.92 1f2lD1 ASN 30 HD21 0.01 0.45 0.06 -0.04 7.03 7.50 1f2lD1 ASN 30 HD22 0.01 -0.05 0.06 -0.04 7.74 7.71 1f2lD1 GLN 31 H 0.01 0.09 0.16 -0.55 8.47 8.18 1f2lD1 GLN 31 HA 0.00 0.16 0.55 -0.75 4.36 4.32 1f2lD1 GLN 31 HB2 0.00 -0.05 0.06 -0.04 2.15 2.12 1f2lD1 GLN 31 HB3 0.00 -0.04 -0.01 -0.04 2.02 1.93 1f2lD1 GLN 31 HG2 0.00 -0.02 0.01 -0.04 2.40 2.36 1f2lD1 GLN 31 HG3 0.00 0.13 0.03 -0.04 2.39 2.51 1f2lD1 GLN 31 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 1f2lD1 GLN 31 HE22 0.00 0.03 -0.05 -0.04 7.69 7.63 1f2lD1 ALA 32 H 0.00 0.20 0.16 -0.55 8.40 8.22 1f2lD1 ALA 32 HA 0.00 0.14 0.39 -0.75 4.34 4.11 1f2lD1 ALA 32 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 1f2lD1 SER 33 H 0.00 0.10 -0.18 -0.55 8.46 7.84 1f2lD1 SER 33 HA 0.00 0.06 0.33 -0.75 4.49 4.13 1f2lD1 SER 33 HB2 0.00 -0.09 -0.20 -0.04 3.95 3.62 1f2lD1 SER 33 HB3 0.00 0.00 0.10 -0.04 3.93 3.99 1f2lD1 CYS 34 H 0.00 0.42 -0.66 -0.55 8.50 7.71 1f2lD1 CYS 34 HA 0.00 0.00 0.33 -0.75 4.58 4.16 1f2lD1 CYS 34 HB2 0.00 0.24 -0.05 -0.04 2.97 3.12 1f2lD1 CYS 34 HB3 0.01 -0.05 -0.02 -0.04 2.97 2.86 1f2lD1 GLY 35 H 0.00 0.51 -0.30 -0.55 8.43 8.09 1f2lD1 GLY 35 HA2 0.00 0.00 0.27 -0.51 4.01 3.77 1f2lD1 GLY 35 HA3 0.00 0.07 0.82 -0.51 4.01 4.39 1f2lD1 LYS 36 H 0.00 0.12 0.08 -0.55 8.42 8.07 1f2lD1 LYS 36 HA -0.00 -0.03 0.40 -0.75 4.32 3.93 1f2lD1 LYS 36 HB2 0.00 0.03 0.07 -0.04 1.87 1.93 1f2lD1 LYS 36 HB3 -0.00 0.07 -0.15 -0.04 1.79 1.67 1f2lD1 LYS 36 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 1f2lD1 LYS 36 HG3 -0.00 -0.01 0.07 -0.04 1.46 1.48 1f2lD1 LYS 36 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.63 1f2lD1 LYS 36 HD3 0.00 0.01 0.03 -0.04 1.68 1.67 1f2lD1 LYS 36 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 1f2lD1 LYS 36 HE3 0.00 0.02 -0.08 -0.04 2.99 2.90 1f2lD1 ARG 37 H -0.01 0.05 0.17 -0.55 8.46 8.12 1f2lD1 ARG 37 HA -0.00 0.13 0.56 -0.75 4.34 4.28 1f2lD1 ARG 37 HB2 -0.01 0.06 0.09 -0.04 1.90 2.01 1f2lD1 ARG 37 HB3 -0.02 -0.08 0.13 -0.04 1.80 1.79 1f2lD1 ARG 37 HG2 -0.02 -0.06 -0.40 -0.04 1.67 1.14 1f2lD1 ARG 37 HG3 -0.00 0.04 -0.03 -0.04 1.67 1.64 1f2lD1 ARG 37 HD2 -0.03 -0.05 -0.06 -0.04 3.22 3.05 1f2lD1 ARG 37 HD3 -0.02 -0.01 -0.09 -0.04 3.22 3.06 1f2lD1 ALA 38 H 0.00 0.17 0.24 -0.55 8.40 8.27 1f2lD1 ALA 38 HA -0.01 0.19 0.84 -0.75 4.34 4.60 1f2lD1 ALA 38 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1f2lD1 ILE 39 H -0.02 0.71 0.32 -0.55 8.25 8.70 1f2lD1 ILE 39 HA 0.05 0.23 0.92 -0.75 4.18 4.62 1f2lD1 ILE 39 HB -0.10 -0.01 0.08 -0.04 1.89 1.81 1f2lD1 ILE 39 HG12 -0.10 -0.02 -0.11 -0.04 1.49 1.22 1f2lD1 ILE 39 HG13 -0.17 -0.00 -0.14 -0.04 1.21 0.86 1f2lD1 ILE 39 HG23 -0.02 0.00 -0.20 -0.04 0.93 0.68 1f2lD1 ILE 39 HD13 0.02 0.02 -0.21 -0.04 0.88 0.67 1f2lD1 ILE 40 H 0.08 0.75 0.32 -0.55 8.25 8.86 1f2lD1 ILE 40 HA 0.09 0.23 0.96 -0.75 4.18 4.71 1f2lD1 ILE 40 HB 0.08 -0.03 0.13 -0.04 1.89 2.03 1f2lD1 ILE 40 HG12 0.05 0.03 -0.21 -0.04 1.49 1.32 1f2lD1 ILE 40 HG13 0.04 0.00 -0.16 -0.04 1.21 1.05 1f2lD1 ILE 40 HG23 0.06 -0.00 -0.23 -0.04 0.93 0.72 1f2lD1 ILE 40 HD13 0.04 -0.01 -0.32 -0.04 0.88 0.56 1f2lD1 LEU 41 H 0.16 0.76 0.32 -0.55 8.37 9.07 1f2lD1 LEU 41 HA 0.17 0.21 0.95 -0.75 4.35 4.93 1f2lD1 LEU 41 HB2 0.28 -0.06 0.03 -0.04 1.64 1.84 1f2lD1 LEU 41 HB3 0.19 0.03 -0.02 -0.04 1.64 1.81 1f2lD1 LEU 41 HG 0.09 0.01 -0.15 -0.04 1.64 1.55 1f2lD1 LEU 41 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.92 1f2lD1 LEU 41 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 1f2lD1 GLU 42 H 0.16 0.75 0.36 -0.55 8.60 9.33 1f2lD1 GLU 42 HA 0.11 0.35 1.00 -0.75 4.29 4.99 1f2lD1 GLU 42 HB2 0.09 -0.01 -0.13 -0.04 2.09 2.00 1f2lD1 GLU 42 HB3 0.09 -0.10 0.07 -0.04 1.99 2.01 1f2lD1 GLU 42 HG2 -0.08 0.15 -0.10 -0.04 2.34 2.28 1f2lD1 GLU 42 HG3 0.01 0.06 -0.17 -0.04 2.34 2.19 1f2lD1 THR 43 H 0.13 0.50 0.15 -0.55 8.28 8.52 1f2lD1 THR 43 HA 0.09 0.28 0.93 -0.75 4.39 4.93 1f2lD1 THR 43 HB 0.10 -0.03 0.25 -0.04 4.32 4.60 1f2lD1 THR 43 HG23 0.25 0.03 -0.12 -0.04 1.22 1.33 1f2lD1 ARG 44 H 0.05 0.47 0.32 -0.55 8.46 8.75 1f2lD1 ARG 44 HA -0.01 0.12 0.43 -0.75 4.34 4.13 1f2lD1 ARG 44 HB2 0.04 0.12 0.18 -0.04 1.90 2.19 1f2lD1 ARG 44 HB3 0.06 -0.06 0.07 -0.04 1.80 1.82 1f2lD1 ARG 44 HG2 0.04 0.03 0.06 -0.04 1.67 1.76 1f2lD1 ARG 44 HG3 0.04 0.01 0.02 -0.04 1.67 1.71 1f2lD1 ARG 44 HD2 0.06 -0.03 -0.06 -0.04 3.22 3.15 1f2lD1 ARG 44 HD3 0.10 0.01 -0.14 -0.04 3.22 3.16 1f2lD1 GLN 45 H 0.10 0.03 -0.15 -0.55 8.47 7.90 1f2lD1 GLN 45 HA 0.16 0.16 0.50 -0.75 4.36 4.43 1f2lD1 GLN 45 HB2 0.10 -0.06 0.08 -0.04 2.15 2.23 1f2lD1 GLN 45 HB3 0.09 0.00 0.02 -0.04 2.02 2.10 1f2lD1 GLN 45 HG2 0.06 -0.00 0.02 -0.04 2.40 2.44 1f2lD1 GLN 45 HG3 0.06 0.05 0.06 -0.04 2.39 2.53 1f2lD1 GLN 45 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 1f2lD1 GLN 45 HE22 0.06 -0.02 0.02 -0.04 7.69 7.71 1f2lD1 HIS 46 H 0.07 0.38 -0.74 -0.55 8.41 7.58 1f2lD1 HIS 46 HA 0.03 0.11 0.20 -0.75 4.63 4.21 1f2lD1 HIS 46 HB2 0.00 0.29 0.02 -0.04 3.26 3.54 1f2lD1 HIS 46 HB3 -0.00 -0.08 0.14 -0.04 3.20 3.21 1f2lD1 HIS 46 HD2 -0.01 -0.05 -0.02 -0.04 6.97 6.83 1f2lD1 HIS 46 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69 1f2lD1 ARG 47 H 0.10 -0.11 -0.38 -0.55 8.46 7.52 1f2lD1 ARG 47 HA -0.07 0.13 0.61 -0.75 4.34 4.25 1f2lD1 ARG 47 HB2 0.01 0.03 0.00 -0.04 1.90 1.90 1f2lD1 ARG 47 HB3 0.12 -0.11 -0.01 -0.04 1.80 1.76 1f2lD1 ARG 47 HG2 -0.82 -0.05 -0.12 -0.04 1.67 0.65 1f2lD1 ARG 47 HG3 -0.72 0.17 -0.08 -0.04 1.67 1.00 1f2lD1 ARG 47 HD2 -0.09 -0.03 -0.01 -0.04 3.22 3.05 1f2lD1 ARG 47 HD3 -0.23 0.03 0.04 -0.04 3.22 3.02 1f2lD1 LEU 48 H -0.21 0.14 0.18 -0.55 8.37 7.93 1f2lD1 LEU 48 HA -0.02 0.38 0.87 -0.75 4.35 4.83 1f2lD1 LEU 48 HB2 -0.09 -0.05 0.09 -0.04 1.64 1.55 1f2lD1 LEU 48 HB3 -0.02 -0.00 -0.05 -0.04 1.64 1.52 1f2lD1 LEU 48 HG -0.02 0.10 -0.06 -0.04 1.64 1.61 1f2lD1 LEU 48 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1f2lD1 LEU 48 HD23 0.03 0.01 -0.18 -0.04 0.89 0.71 1f2lD1 PHE 49 H 0.17 0.73 0.33 -0.55 8.34 9.02 1f2lD1 PHE 49 HA 0.06 0.16 0.86 -0.75 4.62 4.94 1f2lD1 PHE 49 HB2 0.11 -0.03 -0.04 -0.04 3.15 3.15 1f2lD1 PHE 49 HB3 0.10 0.01 -0.01 -0.04 3.06 3.11 1f2lD1 PHE 49 HD2 0.06 0.02 -0.13 -0.04 7.28 7.19 1f2lD1 PHE 49 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.24 1f2lD1 PHE 49 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 1f2lD1 CYS 50 H 0.20 0.17 0.17 -0.55 8.50 8.49 1f2lD1 CYS 50 HA 0.09 0.24 0.74 -0.75 4.58 4.90 1f2lD1 CYS 50 HB2 0.11 0.03 0.26 -0.04 2.97 3.33 1f2lD1 CYS 50 HB3 0.07 -0.01 -0.11 -0.04 2.97 2.88 1f2lD1 ALA 51 H 0.04 0.98 0.45 -0.55 8.40 9.32 1f2lD1 ALA 51 HA 0.08 0.13 0.99 -0.75 4.34 4.78 1f2lD1 ALA 51 HB3 -0.13 0.01 -0.07 -0.04 1.41 1.17 1f2lD1 ASP 52 H -0.07 0.19 0.14 -0.55 8.40 8.10 1f2lD1 ASP 52 HA -0.06 0.25 0.63 -0.75 4.63 4.70 1f2lD1 ASP 52 HB2 -0.00 0.07 0.08 -0.04 2.71 2.82 1f2lD1 ASP 52 HB3 -0.05 -0.05 0.19 -0.04 2.70 2.75 1f2lD1 PRO 53 HA -0.23 0.06 0.27 -0.51 4.44 4.03 1f2lD1 PRO 53 HB2 -0.09 0.06 -0.06 -0.04 2.28 2.15 1f2lD1 PRO 53 HB3 -0.10 0.03 -0.02 -0.04 2.02 1.89 1f2lD1 PRO 53 HG2 -0.06 -0.01 0.02 -0.04 2.03 1.94 1f2lD1 PRO 53 HG3 -0.05 0.04 -0.08 -0.04 2.03 1.90 1f2lD1 PRO 53 HD2 -0.06 0.18 0.31 -0.04 3.68 4.07 1f2lD1 PRO 53 HD3 -0.07 0.11 0.18 -0.04 3.65 3.83 1f2lD1 LYS 54 H -0.08 0.09 -0.34 -0.55 8.42 7.54 1f2lD1 LYS 54 HA -0.06 0.11 0.47 -0.75 4.32 4.08 1f2lD1 LYS 54 HB2 -0.04 -0.03 -0.02 -0.04 1.87 1.74 1f2lD1 LYS 54 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 1f2lD1 LYS 54 HG2 -0.03 0.04 0.01 -0.04 1.46 1.43 1f2lD1 LYS 54 HG3 -0.04 -0.02 0.03 -0.04 1.46 1.39 1f2lD1 LYS 54 HD2 -0.02 -0.00 0.01 -0.04 1.69 1.64 1f2lD1 LYS 54 HD3 -0.02 0.02 0.01 -0.04 1.68 1.66 1f2lD1 LYS 54 HE2 -0.01 0.00 0.00 -0.04 2.99 2.95 1f2lD1 LYS 54 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1f2lD1 GLU 55 H -0.17 0.46 -0.37 -0.55 8.60 7.98 1f2lD1 GLU 55 HA -0.04 0.11 0.72 -0.75 4.29 4.33 1f2lD1 GLU 55 HB2 -0.26 0.24 0.19 -0.04 2.09 2.23 1f2lD1 GLU 55 HB3 -0.38 -0.24 0.02 -0.04 1.99 1.35 1f2lD1 GLU 55 HG2 0.22 -0.04 0.06 -0.04 2.34 2.53 1f2lD1 GLU 55 HG3 0.04 0.07 0.01 -0.04 2.34 2.41 1f2lD1 GLN 56 H -0.00 0.21 0.21 -0.55 8.47 8.34 1f2lD1 GLN 56 HA -0.05 0.13 0.39 -0.75 4.36 4.08 1f2lD1 GLN 56 HB2 0.01 0.09 0.17 -0.04 2.15 2.39 1f2lD1 GLN 56 HB3 0.06 -0.04 0.12 -0.04 2.02 2.13 1f2lD1 GLN 56 HG2 0.02 0.05 0.02 -0.04 2.40 2.44 1f2lD1 GLN 56 HG3 0.03 -0.03 -0.11 -0.04 2.39 2.24 1f2lD1 GLN 56 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.96 1f2lD1 GLN 56 HE22 0.00 -0.04 -0.00 -0.04 7.69 7.61 1f2lD1 TRP 57 H 0.20 0.10 -0.16 -0.55 7.97 7.57 1f2lD1 TRP 57 HA -0.04 0.08 0.37 -0.75 4.62 4.28 1f2lD1 TRP 57 HB2 -0.04 0.04 0.07 -0.04 3.23 3.26 1f2lD1 TRP 57 HB3 -0.03 0.01 0.10 -0.04 3.23 3.26 1f2lD1 TRP 57 HD1 -0.03 -0.01 0.03 -0.04 7.22 7.17 1f2lD1 TRP 57 HE1 -0.03 0.07 -0.00 -0.04 10.20 10.20 1f2lD1 TRP 57 HE3 -0.06 0.01 -0.19 -0.04 7.59 7.31 1f2lD1 TRP 57 HZ2 -0.04 0.39 -0.25 -0.04 7.44 7.51 1f2lD1 TRP 57 HZ3 -0.06 0.08 -0.08 -0.04 7.13 7.04 1f2lD1 TRP 57 HH2 -0.05 0.07 -0.19 -0.04 7.19 6.98 1f2lD1 VAL 58 H -0.92 0.19 -0.30 -0.55 8.24 6.65 1f2lD1 VAL 58 HA -0.78 0.05 0.55 -0.75 4.13 3.20 1f2lD1 VAL 58 HB -0.59 0.22 0.04 -0.04 2.12 1.75 1f2lD1 VAL 58 HG13 -0.45 -0.01 -0.28 -0.04 0.97 0.19 1f2lD1 VAL 58 HG23 -1.85 -0.05 -0.08 -0.04 0.95 -1.07 1f2lD1 LYS 59 H -0.25 0.51 -0.08 -0.55 8.42 8.05 1f2lD1 LYS 59 HA -0.19 0.02 0.44 -0.75 4.32 3.84 1f2lD1 LYS 59 HB2 -0.08 0.07 0.14 -0.04 1.87 1.96 1f2lD1 LYS 59 HB3 -0.08 -0.04 0.01 -0.04 1.79 1.64 1f2lD1 LYS 59 HG2 -0.11 -0.03 0.02 -0.04 1.46 1.29 1f2lD1 LYS 59 HG3 -0.15 0.19 -0.03 -0.04 1.46 1.43 1f2lD1 LYS 59 HD2 -0.06 -0.08 -0.06 -0.04 1.69 1.44 1f2lD1 LYS 59 HD3 -0.06 -0.04 -0.03 -0.04 1.68 1.52 1f2lD1 LYS 59 HE2 -0.07 -0.04 -0.04 -0.04 2.99 2.81 1f2lD1 LYS 59 HE3 -0.09 0.16 -0.14 -0.04 2.99 2.88 1f2lD1 ASP 60 H -0.05 0.71 -0.05 -0.55 8.40 8.46 1f2lD1 ASP 60 HA -0.00 0.02 0.40 -0.75 4.63 4.30 1f2lD1 ASP 60 HB2 0.08 0.03 0.15 -0.04 2.71 2.93 1f2lD1 ASP 60 HB3 0.06 -0.03 0.01 -0.04 2.70 2.69 1f2lD1 ALA 61 H -0.03 0.56 -0.19 -0.55 8.40 8.20 1f2lD1 ALA 61 HA 0.03 -0.02 0.43 -0.75 4.34 4.02 1f2lD1 ALA 61 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 1f2lD1 MET 62 H -0.25 0.70 -0.11 -0.55 8.47 8.26 1f2lD1 MET 62 HA -0.47 0.01 0.45 -0.75 4.52 3.76 1f2lD1 MET 62 HB2 -0.33 0.08 0.12 -0.04 2.15 1.98 1f2lD1 MET 62 HB3 -0.66 -0.04 -0.01 -0.04 2.03 1.27 1f2lD1 MET 62 HG2 -1.53 -0.06 -0.06 -0.04 2.63 0.94 1f2lD1 MET 62 HG3 -0.53 0.22 0.02 -0.04 2.56 2.23 1f2lD1 MET 62 HE3 -0.23 0.01 -0.17 -0.04 2.10 1.67 1f2lD1 GLN 63 H -0.08 0.60 -0.16 -0.55 8.47 8.29 1f2lD1 GLN 63 HA -0.01 0.00 0.39 -0.75 4.36 3.99 1f2lD1 GLN 63 HB2 -0.00 0.11 0.16 -0.04 2.15 2.38 1f2lD1 GLN 63 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.92 1f2lD1 GLN 63 HG2 -0.05 0.00 0.03 -0.04 2.40 2.35 1f2lD1 GLN 63 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 1f2lD1 GLN 63 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.90 1f2lD1 GLN 63 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 1f2lD1 HIS 64 H 0.11 0.63 -0.09 -0.55 8.41 8.51 1f2lD1 HIS 64 HA 0.01 -0.01 0.43 -0.75 4.63 4.30 1f2lD1 HIS 64 HB2 0.01 0.03 0.13 -0.04 3.26 3.39 1f2lD1 HIS 64 HB3 0.01 0.10 0.18 -0.04 3.20 3.45 1f2lD1 HIS 64 HD2 0.03 0.07 -0.26 -0.04 6.97 6.76 1f2lD1 HIS 64 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 1f2lD1 LEU 65 H 0.15 0.57 -0.13 -0.55 8.37 8.41 1f2lD1 LEU 65 HA 0.15 0.02 0.39 -0.75 4.35 4.16 1f2lD1 LEU 65 HB2 0.13 0.20 0.16 -0.04 1.64 2.08 1f2lD1 LEU 65 HB3 0.21 -0.03 -0.05 -0.04 1.64 1.73 1f2lD1 LEU 65 HG 0.15 -0.01 -0.27 -0.04 1.64 1.47 1f2lD1 LEU 65 HD13 0.16 0.02 -0.18 -0.04 0.93 0.89 1f2lD1 LEU 65 HD23 0.15 -0.02 -0.24 -0.04 0.89 0.73 1f2lD1 ASP 66 H 0.09 0.75 -0.07 -0.55 8.40 8.62 1f2lD1 ASP 66 HA 0.07 -0.01 0.43 -0.75 4.63 4.35 1f2lD1 ASP 66 HB2 0.05 0.06 0.14 -0.04 2.71 2.92 1f2lD1 ASP 66 HB3 0.04 -0.06 0.03 -0.04 2.70 2.67 1f2lD1 ARG 67 H -0.00 0.70 -0.20 -0.55 8.46 8.40 1f2lD1 ARG 67 HA -0.02 -0.03 0.46 -0.75 4.34 4.00 1f2lD1 ARG 67 HB2 -0.11 0.13 0.20 -0.04 1.90 2.08 1f2lD1 ARG 67 HB3 -0.07 -0.08 0.02 -0.04 1.80 1.63 1f2lD1 ARG 67 HG2 -0.02 -0.07 0.02 -0.04 1.67 1.56 1f2lD1 ARG 67 HG3 -0.02 0.17 0.05 -0.04 1.67 1.83 1f2lD1 ARG 67 HD2 -0.02 -0.05 -0.11 -0.04 3.22 2.99 1f2lD1 ARG 67 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.06 1f2lD1 GLN 68 H -0.04 0.62 -0.05 -0.55 8.47 8.45 1f2lD1 GLN 68 HA -0.03 -0.03 0.50 -0.75 4.36 4.04 1f2lD1 GLN 68 HB2 0.04 0.16 0.24 -0.04 2.15 2.55 1f2lD1 GLN 68 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 1f2lD1 GLN 68 HG2 -0.07 -0.09 0.06 -0.04 2.40 2.26 1f2lD1 GLN 68 HG3 -0.06 0.28 0.07 -0.04 2.39 2.63 1f2lD1 GLN 68 HE21 0.21 0.04 -0.01 -0.04 6.97 7.18 1f2lD1 GLN 68 HE22 0.21 -0.07 -0.03 -0.04 7.69 7.77 1f2lD1 ALA 69 H 0.03 0.60 -0.04 -0.55 8.40 8.44 1f2lD1 ALA 69 HA 0.02 -0.00 0.25 -0.75 4.34 3.85 1f2lD1 ALA 69 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 1f2lD1 ALA 70 H 0.00 0.49 -0.35 -0.55 8.40 8.00 1f2lD1 ALA 70 HA 0.00 -0.01 0.42 -0.75 4.34 4.01 1f2lD1 ALA 70 HB3 -0.00 0.01 0.12 -0.04 1.41 1.50 1f2lD1 ALA 71 H -0.01 0.67 -0.00 -0.55 8.40 8.52 1f2lD1 ALA 71 HA -0.01 -0.05 0.41 -0.75 4.34 3.94 1f2lD1 ALA 71 HB3 -0.01 0.03 0.14 -0.04 1.41 1.52 1f2lD1 LEU 72 H 0.00 0.40 -0.33 -0.55 8.37 7.90 1f2lD1 LEU 72 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1f2lD1 LEU 72 HB2 0.01 0.23 0.12 -0.04 1.64 1.96 1f2lD1 LEU 72 HB3 0.01 -0.04 -0.02 -0.04 1.64 1.56 1f2lD1 LEU 72 HG 0.01 -0.04 0.05 -0.04 1.64 1.62 1f2lD1 LEU 72 HD13 0.01 0.03 -0.04 -0.04 0.93 0.90 1f2lD1 LEU 72 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1f2lD1 THR 73 H 0.00 0.52 -0.31 -0.55 8.28 7.94 1f2lD1 THR 73 HA 0.00 0.01 0.45 -0.75 4.39 4.11 1f2lD1 THR 73 HB 0.00 -0.10 0.13 -0.04 4.32 4.31 1f2lD1 THR 73 HG23 0.00 0.02 0.14 -0.04 1.22 1.34 1f2lD1 ARG 74 H 0.00 0.30 -0.50 -0.55 8.46 7.70 1f2lD1 ARG 74 HA 0.00 0.15 0.61 -0.75 4.34 4.34 1f2lD1 ARG 74 HB2 -0.00 -0.06 0.07 -0.04 1.90 1.87 1f2lD1 ARG 74 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.69 1f2lD1 ARG 74 HG2 -0.00 0.20 0.10 -0.04 1.67 1.93 1f2lD1 ARG 74 HG3 -0.00 -0.03 0.09 -0.04 1.67 1.69 1f2lD1 ARG 74 HD2 -0.00 0.00 -0.04 -0.04 3.22 3.14 1f2lD1 ARG 74 HD3 -0.00 -0.06 0.00 -0.04 3.22 3.12