============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 8.368 2.765 24.554 -99.200 -91.000 TYR 9 0.840 -0.470 8.209 23.277 -99.200 -91.000 TRP 35 1.040 1.601 14.167 17.938 -99.200 -91.000 TRP6 35 1.020 0.676 12.878 19.694 -99.200 -91.000 TRP 36 1.040 4.678 8.943 11.908 -99.200 -91.000 TRP6 36 1.020 6.185 7.128 11.698 -99.200 -91.000 PHE 46 1.000 -3.159 12.017 13.148 -99.200 -91.000 TYR 51 0.840 5.316 7.118 23.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f2wA1 GLU 7 HA -0.02 -0.06 0.22 -0.75 4.29 3.67 2f2wA1 GLU 7 HB2 -0.03 -0.09 0.09 -0.04 2.09 2.03 2f2wA1 GLU 7 HB3 -0.04 -0.00 0.07 -0.04 1.99 1.98 2f2wA1 GLU 7 HG2 -0.09 0.06 0.00 -0.04 2.34 2.27 2f2wA1 GLU 7 HG3 -0.07 -0.03 -0.22 -0.04 2.34 1.99 2f2wA1 LEU 8 H -0.00 0.04 0.15 -0.55 8.37 8.01 2f2wA1 LEU 8 HA 0.01 0.35 1.05 -0.75 4.35 5.00 2f2wA1 LEU 8 HB2 0.01 -0.09 0.07 -0.04 1.64 1.58 2f2wA1 LEU 8 HB3 0.01 0.08 0.05 -0.04 1.64 1.74 2f2wA1 LEU 8 HG -0.00 -0.07 -0.04 -0.04 1.64 1.49 2f2wA1 LEU 8 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2f2wA1 LEU 8 HD23 0.00 0.03 -0.13 -0.04 0.89 0.75 2f2wA1 VAL 9 H 0.04 0.72 0.38 -0.55 8.24 8.83 2f2wA1 VAL 9 HA 0.07 0.21 0.93 -0.75 4.13 4.59 2f2wA1 VAL 9 HB 0.15 -0.02 -0.21 -0.04 2.12 2.00 2f2wA1 VAL 9 HG13 0.16 -0.02 -0.35 -0.04 0.97 0.72 2f2wA1 VAL 9 HG23 0.11 0.01 -0.27 -0.04 0.95 0.76 2f2wA1 LEU 10 H 0.05 0.67 0.31 -0.55 8.37 8.86 2f2wA1 LEU 10 HA 0.02 0.26 0.96 -0.75 4.35 4.83 2f2wA1 LEU 10 HB2 0.01 -0.00 0.00 -0.04 1.64 1.60 2f2wA1 LEU 10 HB3 0.00 -0.00 0.13 -0.04 1.64 1.73 2f2wA1 LEU 10 HG -0.04 0.02 -0.48 -0.04 1.64 1.10 2f2wA1 LEU 10 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2f2wA1 LEU 10 HD23 -0.03 -0.01 -0.07 -0.04 0.89 0.74 2f2wA1 ALA 11 H 0.02 0.67 0.21 -0.55 8.40 8.75 2f2wA1 ALA 11 HA 0.04 0.15 0.65 -0.75 4.34 4.42 2f2wA1 ALA 11 HB3 0.05 -0.02 0.05 -0.04 1.41 1.46 2f2wA1 LEU 12 H -0.06 0.82 0.41 -0.55 8.37 9.00 2f2wA1 LEU 12 HA -0.25 0.06 0.60 -0.75 4.35 4.01 2f2wA1 LEU 12 HB2 -0.44 0.06 0.00 -0.04 1.64 1.22 2f2wA1 LEU 12 HB3 -0.68 -0.06 0.04 -0.04 1.64 0.90 2f2wA1 LEU 12 HG -0.09 0.07 -0.17 -0.04 1.64 1.40 2f2wA1 LEU 12 HD13 -0.09 0.02 -0.18 -0.04 0.93 0.65 2f2wA1 LEU 12 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.58 2f2wA1 TYR 13 H -0.01 0.31 0.06 -0.55 8.29 8.10 2f2wA1 TYR 13 HA -0.06 0.11 0.73 -0.75 4.56 4.59 2f2wA1 TYR 13 HB2 -0.34 0.01 -0.04 -0.04 3.06 2.65 2f2wA1 TYR 13 HB3 -0.19 0.01 0.12 -0.04 2.98 2.87 2f2wA1 TYR 13 HD2 -0.33 -0.04 0.01 -0.04 7.15 6.75 2f2wA1 TYR 13 HE2 -0.15 0.02 -0.03 -0.04 6.85 6.65 2f2wA1 ASP 14 H 0.13 0.12 0.16 -0.55 8.40 8.27 2f2wA1 ASP 14 HA 0.13 0.09 0.51 -0.75 4.63 4.61 2f2wA1 ASP 14 HB2 0.08 0.00 0.14 -0.04 2.71 2.89 2f2wA1 ASP 14 HB3 0.07 0.10 0.15 -0.04 2.70 2.98 2f2wA1 TYR 15 H 0.19 0.64 0.29 -0.55 8.29 8.86 2f2wA1 TYR 15 HA 0.16 0.11 0.68 -0.75 4.56 4.76 2f2wA1 TYR 15 HB2 0.31 0.08 -0.18 -0.04 3.06 3.23 2f2wA1 TYR 15 HB3 0.16 -0.04 0.06 -0.04 2.98 3.12 2f2wA1 TYR 15 HD2 0.22 0.10 -0.01 -0.04 7.15 7.42 2f2wA1 TYR 15 HE2 0.19 -0.05 -0.03 -0.04 6.85 6.92 2f2wA1 GLN 16 H -0.49 0.20 0.10 -0.55 8.47 7.74 2f2wA1 GLN 16 HA -0.13 0.07 0.87 -0.75 4.36 4.42 2f2wA1 GLN 16 HB2 -0.09 -0.03 0.01 -0.04 2.15 2.00 2f2wA1 GLN 16 HB3 -0.18 0.00 0.09 -0.04 2.02 1.90 2f2wA1 GLN 16 HG2 -0.09 0.22 -0.18 -0.04 2.40 2.31 2f2wA1 GLN 16 HG3 -0.05 -0.05 0.03 -0.04 2.39 2.28 2f2wA1 GLN 16 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 2f2wA1 GLN 16 HE22 -0.04 0.09 -0.05 -0.04 7.69 7.65 2f2wA1 GLU 17 H -0.06 0.07 -0.03 -0.55 8.60 8.04 2f2wA1 GLU 17 HA 0.08 0.02 0.26 -0.75 4.29 3.89 2f2wA1 GLU 17 HB2 0.08 0.08 -0.23 -0.04 2.09 1.97 2f2wA1 GLU 17 HB3 0.09 -0.09 -0.42 -0.04 1.99 1.53 2f2wA1 GLU 17 HG2 -0.00 -0.09 0.02 -0.04 2.34 2.23 2f2wA1 GLU 17 HG3 0.01 0.03 -0.19 -0.04 2.34 2.16 2f2wA1 LYS 18 H 0.09 0.04 0.18 -0.55 8.42 8.17 2f2wA1 LYS 18 HA -0.01 0.23 0.87 -0.75 4.32 4.66 2f2wA1 LYS 18 HB2 0.10 -0.04 0.05 -0.04 1.87 1.93 2f2wA1 LYS 18 HB3 0.03 -0.02 0.16 -0.04 1.79 1.93 2f2wA1 LYS 18 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.31 2f2wA1 LYS 18 HG3 -0.09 0.27 -0.21 -0.04 1.46 1.39 2f2wA1 LYS 18 HD2 0.14 -0.04 -0.00 -0.04 1.69 1.75 2f2wA1 LYS 18 HD3 0.05 -0.03 0.01 -0.04 1.68 1.67 2f2wA1 LYS 18 HE2 0.05 -0.04 0.00 -0.04 2.99 2.97 2f2wA1 LYS 18 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2f2wA1 SER 19 H 0.02 0.17 0.12 -0.55 8.46 8.23 2f2wA1 SER 19 HA -0.03 0.22 0.59 -0.75 4.49 4.52 2f2wA1 SER 19 HB2 -0.09 0.07 0.15 -0.04 3.95 4.05 2f2wA1 SER 19 HB3 -0.09 0.06 -0.21 -0.04 3.93 3.65 2f2wA1 PRO 20 HA 0.01 0.14 0.45 -0.51 4.44 4.53 2f2wA1 PRO 20 HB2 -0.02 -0.00 0.07 -0.04 2.28 2.28 2f2wA1 PRO 20 HB3 -0.00 0.07 0.10 -0.04 2.02 2.14 2f2wA1 PRO 20 HG2 -0.02 0.05 0.09 -0.04 2.03 2.11 2f2wA1 PRO 20 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 2f2wA1 PRO 20 HD2 -0.05 0.08 0.21 -0.04 3.68 3.88 2f2wA1 PRO 20 HD3 -0.03 0.17 0.21 -0.04 3.65 3.96 2f2wA1 ALA 21 H -0.04 0.03 -0.18 -0.55 8.40 7.65 2f2wA1 ALA 21 HA 0.09 0.19 0.59 -0.75 4.34 4.46 2f2wA1 ALA 21 HB3 -0.05 -0.01 0.04 -0.04 1.41 1.35 2f2wA1 GLU 22 H 0.03 0.12 -0.31 -0.55 8.60 7.90 2f2wA1 GLU 22 HA 0.24 0.05 0.76 -0.75 4.29 4.59 2f2wA1 GLU 22 HB2 0.12 -0.14 0.15 -0.04 2.09 2.17 2f2wA1 GLU 22 HB3 0.35 0.13 0.15 -0.04 1.99 2.58 2f2wA1 GLU 22 HG2 0.04 0.13 -0.08 -0.04 2.34 2.38 2f2wA1 GLU 22 HG3 -0.15 -0.13 -0.07 -0.04 2.34 1.94 2f2wA1 VAL 23 H 0.26 0.55 0.17 -0.55 8.24 8.68 2f2wA1 VAL 23 HA 0.10 0.15 0.72 -0.75 4.13 4.35 2f2wA1 VAL 23 HB 0.08 0.08 -0.43 -0.04 2.12 1.82 2f2wA1 VAL 23 HG13 0.12 0.01 -0.45 -0.04 0.97 0.61 2f2wA1 VAL 23 HG23 0.07 0.04 -0.10 -0.04 0.95 0.91 2f2wA1 THR 24 H 0.08 0.15 0.13 -0.55 8.28 8.09 2f2wA1 THR 24 HA 0.14 0.29 0.88 -0.75 4.39 4.95 2f2wA1 THR 24 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 2f2wA1 THR 24 HG23 0.03 0.05 -0.02 -0.04 1.22 1.24 2f2wA1 MET 25 H 0.16 0.61 0.41 -0.55 8.47 9.10 2f2wA1 MET 25 HA 0.08 0.13 0.74 -0.75 4.52 4.72 2f2wA1 MET 25 HB2 0.10 -0.01 0.03 -0.04 2.15 2.22 2f2wA1 MET 25 HB3 0.14 0.05 -0.30 -0.04 2.03 1.87 2f2wA1 MET 25 HG2 0.26 -0.04 -0.01 -0.04 2.63 2.80 2f2wA1 MET 25 HG3 0.16 0.04 -0.33 -0.04 2.56 2.40 2f2wA1 MET 25 HE3 0.21 0.02 -0.15 -0.04 2.10 2.13 2f2wA1 LYS 26 H 0.06 0.20 0.15 -0.55 8.42 8.28 2f2wA1 LYS 26 HA 0.07 0.09 0.96 -0.75 4.32 4.68 2f2wA1 LYS 26 HB2 0.04 -0.01 0.05 -0.04 1.87 1.90 2f2wA1 LYS 26 HB3 0.03 0.11 0.01 -0.04 1.79 1.90 2f2wA1 LYS 26 HG2 0.04 0.02 -0.04 -0.04 1.46 1.43 2f2wA1 LYS 26 HG3 0.04 -0.06 -0.26 -0.04 1.46 1.14 2f2wA1 LYS 26 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 2f2wA1 LYS 26 HD3 0.02 0.00 -0.05 -0.04 1.68 1.62 2f2wA1 LYS 26 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.91 2f2wA1 LYS 26 HE3 0.03 0.00 -0.03 -0.04 2.99 2.95 2f2wA1 LYS 27 H 0.05 0.05 -0.01 -0.55 8.42 7.96 2f2wA1 LYS 27 HA 0.01 0.12 0.02 -0.75 4.32 3.72 2f2wA1 LYS 27 HB2 0.03 -0.14 -0.10 -0.04 1.87 1.62 2f2wA1 LYS 27 HB3 0.01 -0.04 0.03 -0.04 1.79 1.76 2f2wA1 LYS 27 HG2 -0.04 0.02 -0.28 -0.04 1.46 1.12 2f2wA1 LYS 27 HG3 -0.09 0.16 -0.26 -0.04 1.46 1.22 2f2wA1 LYS 27 HD2 -0.01 -0.02 0.03 -0.04 1.69 1.64 2f2wA1 LYS 27 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 2f2wA1 LYS 27 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.83 2f2wA1 LYS 27 HE3 -0.12 0.14 0.04 -0.04 2.99 3.02 2f2wA1 GLY 28 H -0.02 0.72 0.27 -0.55 8.43 8.85 2f2wA1 GLY 28 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 2f2wA1 GLY 28 HA3 -0.00 0.10 0.67 -0.51 4.01 4.26 2f2wA1 ASP 29 H 0.02 0.49 -0.17 -0.55 8.40 8.20 2f2wA1 ASP 29 HA 0.02 0.03 0.45 -0.75 4.63 4.38 2f2wA1 ASP 29 HB2 0.04 0.03 0.14 -0.04 2.71 2.88 2f2wA1 ASP 29 HB3 0.04 0.01 -0.06 -0.04 2.70 2.64 2f2wA1 ILE 30 H 0.02 0.14 0.23 -0.55 8.25 8.09 2f2wA1 ILE 30 HA 0.02 0.24 0.95 -0.75 4.18 4.64 2f2wA1 ILE 30 HB 0.01 -0.06 0.23 -0.04 1.89 2.03 2f2wA1 ILE 30 HG12 0.01 0.02 0.06 -0.04 1.49 1.54 2f2wA1 ILE 30 HG13 0.01 -0.03 0.04 -0.04 1.21 1.18 2f2wA1 ILE 30 HG23 0.01 0.00 -0.06 -0.04 0.93 0.85 2f2wA1 ILE 30 HD13 0.01 0.02 -0.10 -0.04 0.88 0.76 2f2wA1 LEU 31 H 0.04 0.68 0.31 -0.55 8.37 8.84 2f2wA1 LEU 31 HA 0.03 0.24 1.04 -0.75 4.35 4.91 2f2wA1 LEU 31 HB2 0.06 -0.05 -0.17 -0.04 1.64 1.43 2f2wA1 LEU 31 HB3 0.05 0.05 -0.09 -0.04 1.64 1.60 2f2wA1 LEU 31 HG 0.06 0.07 -0.25 -0.04 1.64 1.47 2f2wA1 LEU 31 HD13 0.09 -0.01 -0.25 -0.04 0.93 0.71 2f2wA1 LEU 31 HD23 0.05 -0.01 -0.33 -0.04 0.89 0.56 2f2wA1 THR 32 H 0.01 0.45 0.32 -0.55 8.28 8.51 2f2wA1 THR 32 HA 0.00 0.22 0.89 -0.75 4.39 4.75 2f2wA1 THR 32 HB -0.01 -0.08 0.20 -0.04 4.32 4.39 2f2wA1 THR 32 HG23 -0.02 0.03 -0.15 -0.04 1.22 1.04 2f2wA1 LEU 33 H -0.02 0.88 0.31 -0.55 8.37 8.99 2f2wA1 LEU 33 HA -0.02 0.01 0.58 -0.75 4.35 4.17 2f2wA1 LEU 33 HB2 -0.03 -0.05 -0.11 -0.04 1.64 1.40 2f2wA1 LEU 33 HB3 -0.10 0.13 0.06 -0.04 1.64 1.68 2f2wA1 LEU 33 HG -0.27 -0.06 -0.33 -0.04 1.64 0.93 2f2wA1 LEU 33 HD13 -0.16 0.02 -0.15 -0.04 0.93 0.61 2f2wA1 LEU 33 HD23 -0.46 -0.01 -0.14 -0.04 0.89 0.24 2f2wA1 LEU 34 H -0.08 0.59 0.35 -0.55 8.37 8.69 2f2wA1 LEU 34 HA -0.07 0.21 0.84 -0.75 4.35 4.57 2f2wA1 LEU 34 HB2 -0.12 -0.04 -0.13 -0.04 1.64 1.31 2f2wA1 LEU 34 HB3 -0.07 -0.04 -0.06 -0.04 1.64 1.43 2f2wA1 LEU 34 HG -0.05 0.08 -0.21 -0.04 1.64 1.41 2f2wA1 LEU 34 HD13 -0.07 -0.01 -0.23 -0.04 0.93 0.58 2f2wA1 LEU 34 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.65 2f2wA1 ASN 35 H -0.12 0.38 0.19 -0.55 8.53 8.43 2f2wA1 ASN 35 HA -0.11 0.13 0.69 -0.75 4.76 4.72 2f2wA1 ASN 35 HB2 -0.03 0.15 -0.23 -0.04 2.88 2.73 2f2wA1 ASN 35 HB3 -0.00 -0.09 0.13 -0.04 2.79 2.79 2f2wA1 ASN 35 HD21 0.05 -0.01 0.02 -0.04 7.03 7.05 2f2wA1 ASN 35 HD22 0.03 0.08 0.01 -0.04 7.74 7.81 2f2wA1 SER 36 H -0.25 0.23 0.06 -0.55 8.46 7.95 2f2wA1 SER 36 HA -0.67 0.22 0.96 -0.75 4.49 4.24 2f2wA1 SER 36 HB2 -1.47 0.07 0.13 -0.04 3.95 2.64 2f2wA1 SER 36 HB3 -1.61 0.01 -0.07 -0.04 3.93 2.22 2f2wA1 THR 37 H 0.00 0.06 -0.12 -0.55 8.28 7.68 2f2wA1 THR 37 HA 0.02 0.13 0.43 -0.75 4.39 4.21 2f2wA1 THR 37 HB 0.04 0.02 0.07 -0.04 4.32 4.41 2f2wA1 THR 37 HG23 -0.00 -0.01 0.03 -0.04 1.22 1.21 2f2wA1 ASN 38 H 0.25 0.10 -0.21 -0.55 8.53 8.13 2f2wA1 ASN 38 HA 0.16 0.11 0.72 -0.75 4.76 5.00 2f2wA1 ASN 38 HB2 0.19 -0.00 0.07 -0.04 2.88 3.10 2f2wA1 ASN 38 HB3 0.37 0.43 0.19 -0.04 2.79 3.75 2f2wA1 ASN 38 HD21 0.11 0.01 0.03 -0.04 7.03 7.13 2f2wA1 ASN 38 HD22 0.08 0.06 0.02 -0.04 7.74 7.86 2f2wA1 LYS 39 H 0.14 0.13 0.15 -0.55 8.42 8.28 2f2wA1 LYS 39 HA 0.25 0.24 0.47 -0.75 4.32 4.53 2f2wA1 LYS 39 HB2 0.07 0.04 0.10 -0.04 1.87 2.04 2f2wA1 LYS 39 HB3 0.09 0.03 0.10 -0.04 1.79 1.98 2f2wA1 LYS 39 HG2 0.05 -0.08 0.03 -0.04 1.46 1.42 2f2wA1 LYS 39 HG3 -0.00 0.02 -0.35 -0.04 1.46 1.09 2f2wA1 LYS 39 HD2 0.02 0.03 -0.01 -0.04 1.69 1.70 2f2wA1 LYS 39 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2f2wA1 LYS 39 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2f2wA1 LYS 39 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 2f2wA1 ASP 40 H 0.10 -0.03 -0.14 -0.55 8.40 7.79 2f2wA1 ASP 40 HA -0.30 0.22 0.93 -0.75 4.63 4.73 2f2wA1 ASP 40 HB2 0.15 -0.01 0.03 -0.04 2.71 2.84 2f2wA1 ASP 40 HB3 -0.31 0.01 0.03 -0.04 2.70 2.39 2f2wA1 TRP 41 H 0.27 0.07 -0.10 -0.55 7.97 7.66 2f2wA1 TRP 41 HA -0.04 0.22 0.99 -0.75 4.62 5.03 2f2wA1 TRP 41 HB2 0.00 -0.06 0.01 -0.04 3.23 3.14 2f2wA1 TRP 41 HB3 0.17 0.04 -0.14 -0.04 3.23 3.26 2f2wA1 TRP 41 HD1 -0.06 -0.08 -0.17 -0.04 7.22 6.86 2f2wA1 TRP 41 HE1 -0.08 0.02 -0.10 -0.04 10.20 10.00 2f2wA1 TRP 41 HE3 0.01 0.02 -0.49 -0.04 7.59 7.09 2f2wA1 TRP 41 HZ2 -0.06 0.01 -0.06 -0.04 7.44 7.29 2f2wA1 TRP 41 HZ3 -0.20 0.06 -0.16 -0.04 7.13 6.78 2f2wA1 TRP 41 HH2 0.01 0.02 -0.06 -0.04 7.19 7.12 2f2wA1 TRP 42 H 0.31 0.57 0.20 -0.55 7.97 8.50 2f2wA1 TRP 42 HA 0.20 0.24 1.09 -0.75 4.62 5.40 2f2wA1 TRP 42 HB2 0.02 -0.00 -0.03 -0.04 3.23 3.18 2f2wA1 TRP 42 HB3 0.02 0.04 -0.10 -0.04 3.23 3.15 2f2wA1 TRP 42 HD1 0.11 0.14 -0.42 -0.04 7.22 7.01 2f2wA1 TRP 42 HE1 0.02 0.19 -0.04 -0.04 10.20 10.33 2f2wA1 TRP 42 HE3 -0.00 -0.03 -0.15 -0.04 7.59 7.36 2f2wA1 TRP 42 HZ2 0.00 0.01 -0.03 -0.04 7.44 7.38 2f2wA1 TRP 42 HZ3 -0.00 -0.06 -0.14 -0.04 7.13 6.89 2f2wA1 TRP 42 HH2 -0.00 -0.02 -0.03 -0.04 7.19 7.10 2f2wA1 LYS 43 H 0.03 0.55 0.35 -0.55 8.42 8.79 2f2wA1 LYS 43 HA -0.66 0.22 0.62 -0.75 4.32 3.75 2f2wA1 LYS 43 HB2 -1.00 -0.02 0.06 -0.04 1.87 0.87 2f2wA1 LYS 43 HB3 -0.28 -0.14 0.12 -0.04 1.79 1.45 2f2wA1 LYS 43 HG2 -0.31 0.06 -0.11 -0.04 1.46 1.06 2f2wA1 LYS 43 HG3 -0.88 -0.01 -0.13 -0.04 1.46 0.39 2f2wA1 LYS 43 HD2 -0.22 -0.02 -0.07 -0.04 1.69 1.34 2f2wA1 LYS 43 HD3 -0.15 -0.01 -0.11 -0.04 1.68 1.36 2f2wA1 LYS 43 HE2 -0.11 0.01 -0.12 -0.04 2.99 2.73 2f2wA1 LYS 43 HE3 -0.10 0.03 -0.12 -0.04 2.99 2.76 2f2wA1 VAL 44 H -0.12 0.82 0.44 -0.55 8.24 8.82 2f2wA1 VAL 44 HA -0.03 0.19 0.99 -0.75 4.13 4.52 2f2wA1 VAL 44 HB 0.04 -0.01 -0.12 -0.04 2.12 1.99 2f2wA1 VAL 44 HG13 0.13 -0.01 -0.45 -0.04 0.97 0.59 2f2wA1 VAL 44 HG23 0.06 0.01 -0.24 -0.04 0.95 0.74 2f2wA1 GLU 45 H -0.00 0.53 0.29 -0.55 8.60 8.87 2f2wA1 GLU 45 HA -0.00 0.30 1.06 -0.75 4.29 4.89 2f2wA1 GLU 45 HB2 -0.02 -0.03 -0.02 -0.04 2.09 1.99 2f2wA1 GLU 45 HB3 -0.00 -0.09 0.20 -0.04 1.99 2.06 2f2wA1 GLU 45 HG2 0.00 0.05 -0.31 -0.04 2.34 2.05 2f2wA1 GLU 45 HG3 -0.00 0.09 -0.27 -0.04 2.34 2.11 2f2wA1 VAL 46 H 0.02 0.70 0.15 -0.55 8.24 8.56 2f2wA1 VAL 46 HA 0.03 0.11 0.83 -0.75 4.13 4.35 2f2wA1 VAL 46 HB 0.04 -0.03 0.14 -0.04 2.12 2.23 2f2wA1 VAL 46 HG13 0.05 0.02 -0.00 -0.04 0.97 1.00 2f2wA1 VAL 46 HG23 0.07 0.03 -0.28 -0.04 0.95 0.73 2f2wA1 ASN 47 H 0.02 0.23 0.11 -0.55 8.53 8.35 2f2wA1 ASN 47 HA 0.01 0.05 0.38 -0.75 4.76 4.45 2f2wA1 ASN 47 HB2 0.02 -0.01 -0.05 -0.04 2.88 2.80 2f2wA1 ASN 47 HB3 0.02 -0.02 0.32 -0.04 2.79 3.07 2f2wA1 ASN 47 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 2f2wA1 ASN 47 HD22 0.02 -0.01 0.03 -0.04 7.74 7.74 2f2wA1 ASP 48 H 0.01 0.12 0.31 -0.55 8.40 8.30 2f2wA1 ASP 48 HA 0.01 0.21 0.86 -0.75 4.63 4.95 2f2wA1 ASP 48 HB2 0.01 0.00 0.17 -0.04 2.71 2.85 2f2wA1 ASP 48 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 2f2wA1 ARG 49 H 0.02 0.69 0.09 -0.55 8.46 8.71 2f2wA1 ARG 49 HA 0.01 0.19 1.00 -0.75 4.34 4.79 2f2wA1 ARG 49 HB2 0.03 0.03 0.13 -0.04 1.90 2.05 2f2wA1 ARG 49 HB3 0.03 0.05 0.09 -0.04 1.80 1.93 2f2wA1 ARG 49 HG2 0.02 0.06 -0.02 -0.04 1.67 1.68 2f2wA1 ARG 49 HG3 0.02 -0.10 -0.06 -0.04 1.67 1.49 2f2wA1 ARG 49 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 2f2wA1 ARG 49 HD3 0.03 -0.01 0.05 -0.04 3.22 3.25 2f2wA1 GLN 50 H 0.01 0.23 0.22 -0.55 8.47 8.39 2f2wA1 GLN 50 HA -0.01 0.34 1.14 -0.75 4.36 5.07 2f2wA1 GLN 50 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 2f2wA1 GLN 50 HB3 -0.05 -0.01 -0.03 -0.04 2.02 1.90 2f2wA1 GLN 50 HG2 -0.03 0.03 -0.11 -0.04 2.40 2.25 2f2wA1 GLN 50 HG3 -0.01 -0.02 -0.38 -0.04 2.39 1.94 2f2wA1 GLN 50 HE21 -0.01 -0.01 -0.07 -0.04 6.97 6.83 2f2wA1 GLN 50 HE22 -0.01 0.02 -0.12 -0.04 7.69 7.54 2f2wA1 GLY 51 H -0.07 0.60 0.38 -0.55 8.43 8.79 2f2wA1 GLY 51 HA2 -0.01 0.09 0.40 -0.51 4.01 3.98 2f2wA1 GLY 51 HA3 0.07 0.11 0.27 -0.51 4.01 3.94 2f2wA1 PHE 52 H 0.34 0.58 0.35 -0.55 8.34 9.06 2f2wA1 PHE 52 HA 0.20 0.36 0.92 -0.75 4.62 5.35 2f2wA1 PHE 52 HB2 0.04 -0.06 -0.11 -0.04 3.15 2.97 2f2wA1 PHE 52 HB3 0.36 -0.02 -0.16 -0.04 3.06 3.19 2f2wA1 PHE 52 HD2 0.15 0.12 -0.31 -0.04 7.28 7.20 2f2wA1 PHE 52 HE2 0.08 0.02 -0.06 -0.04 7.38 7.37 2f2wA1 PHE 52 HZ 0.04 -0.00 -0.05 -0.04 7.32 7.26 2f2wA1 VAL 53 H 0.34 0.59 0.31 -0.55 8.24 8.92 2f2wA1 VAL 53 HA 0.09 0.13 0.70 -0.75 4.13 4.30 2f2wA1 VAL 53 HB -0.09 0.03 -0.01 -0.04 2.12 2.01 2f2wA1 VAL 53 HG13 0.20 0.03 -0.32 -0.04 0.97 0.84 2f2wA1 VAL 53 HG23 0.06 0.04 -0.27 -0.04 0.95 0.74 2f2wA1 PRO 54 HA -1.34 0.25 0.65 -0.51 4.44 3.48 2f2wA1 PRO 54 HB2 -1.61 -0.08 0.10 -0.04 2.28 0.65 2f2wA1 PRO 54 HB3 -1.30 0.07 0.13 -0.04 2.02 0.88 2f2wA1 PRO 54 HG2 -1.72 0.07 0.07 -0.04 2.03 0.41 2f2wA1 PRO 54 HG3 -1.63 0.05 0.06 -0.04 2.03 0.47 2f2wA1 PRO 54 HD2 -1.00 0.12 0.14 -0.04 3.68 2.90 2f2wA1 PRO 54 HD3 -1.51 0.13 0.16 -0.04 3.65 2.40 2f2wA1 ALA 55 H -0.74 0.61 0.14 -0.55 8.40 7.86 2f2wA1 ALA 55 HA -1.04 0.04 0.29 -0.75 4.34 2.88 2f2wA1 ALA 55 HB3 -1.36 0.01 -0.15 -0.04 1.41 -0.13 2f2wA1 ALA 56 H -0.50 0.06 -0.19 -0.55 8.40 7.22 2f2wA1 ALA 56 HA -0.23 0.15 0.44 -0.75 4.34 3.94 2f2wA1 ALA 56 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.32 2f2wA1 TYR 57 H -0.15 0.36 -0.51 -0.55 8.29 7.44 2f2wA1 TYR 57 HA 0.11 0.12 0.57 -0.75 4.56 4.61 2f2wA1 TYR 57 HB2 -0.15 0.16 0.02 -0.04 3.06 3.05 2f2wA1 TYR 57 HB3 0.07 -0.08 0.09 -0.04 2.98 3.01 2f2wA1 TYR 57 HD2 -0.02 -0.04 -0.29 -0.04 7.15 6.76 2f2wA1 TYR 57 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 2f2wA1 VAL 58 H -0.10 0.45 -0.33 -0.55 8.24 7.71 2f2wA1 VAL 58 HA 0.02 0.25 1.07 -0.75 4.13 4.72 2f2wA1 VAL 58 HB 0.11 -0.08 -0.17 -0.04 2.12 1.94 2f2wA1 VAL 58 HG13 0.07 -0.02 -0.35 -0.04 0.97 0.63 2f2wA1 VAL 58 HG23 0.10 0.01 -0.18 -0.04 0.95 0.84 2f2wA1 LYS 59 H 0.04 0.44 0.28 -0.55 8.42 8.63 2f2wA1 LYS 59 HA 0.06 0.18 0.97 -0.75 4.32 4.78 2f2wA1 LYS 59 HB2 -0.01 0.04 -0.10 -0.04 1.87 1.75 2f2wA1 LYS 59 HB3 0.00 -0.06 0.09 -0.04 1.79 1.78 2f2wA1 LYS 59 HG2 0.03 0.20 -0.24 -0.04 1.46 1.42 2f2wA1 LYS 59 HG3 0.03 -0.02 0.05 -0.04 1.46 1.48 2f2wA1 LYS 59 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2f2wA1 LYS 59 HD3 -0.01 -0.04 -0.05 -0.04 1.68 1.53 2f2wA1 LYS 59 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.94 2f2wA1 LYS 59 HE3 -0.00 -0.05 -0.02 -0.04 2.99 2.88 2f2wA1 LYS 60 H 0.16 0.16 0.13 -0.55 8.42 8.31 2f2wA1 LYS 60 HA 0.10 0.09 0.59 -0.75 4.32 4.34 2f2wA1 LYS 60 HB2 0.10 -0.00 0.12 -0.04 1.87 2.05 2f2wA1 LYS 60 HB3 0.05 0.12 0.02 -0.04 1.79 1.94 2f2wA1 LYS 60 HG2 0.07 -0.00 -0.03 -0.04 1.46 1.46 2f2wA1 LYS 60 HG3 0.34 -0.02 0.01 -0.04 1.46 1.76 2f2wA1 LYS 60 HD2 0.11 0.00 0.00 -0.04 1.69 1.76 2f2wA1 LYS 60 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.65 2f2wA1 LYS 60 HE2 -0.34 -0.01 -0.06 -0.04 2.99 2.54 2f2wA1 LYS 60 HE3 -0.16 0.01 -0.03 -0.04 2.99 2.77 2f2wA1 LEU 61 H 0.03 0.58 0.39 -0.55 8.37 8.83 2f2wA1 LEU 61 HA 0.02 0.15 0.73 -0.75 4.35 4.50 2f2wA1 LEU 61 HB2 0.01 -0.03 0.01 -0.04 1.64 1.59 2f2wA1 LEU 61 HB3 0.01 -0.03 0.07 -0.04 1.64 1.64 2f2wA1 LEU 61 HG 0.03 0.01 -0.19 -0.04 1.64 1.45 2f2wA1 LEU 61 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.75 2f2wA1 LEU 61 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 2f2wA1 ASP 62 H 0.01 0.05 0.01 -0.55 8.40 7.93 2f2wA1 ASP 62 HA 0.00 0.26 0.70 -0.75 4.63 4.84 2f2wA1 ASP 62 HB2 -0.01 0.00 0.11 -0.04 2.71 2.78 2f2wA1 ASP 62 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78