============================================================================= 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. PHE 8 1.000 1.311 -11.949 6.599 -99.200 -91.000 TYR 10 0.840 0.191 -8.331 -3.735 -99.200 -91.000 TRP 36 1.040 -9.025 -5.472 -5.659 -99.200 -91.000 TRP6 36 1.020 -7.179 -6.919 -5.914 -99.200 -91.000 TRP 37 1.040 -8.560 1.140 -0.133 -99.200 -91.000 TRP6 37 1.020 -8.271 2.704 1.609 -99.200 -91.000 PHE 48 1.000 -0.484 -1.652 -3.240 -99.200 -91.000 PHE 52 1.000 -2.138 -8.799 0.939 -99.200 -91.000 HIS 60 0.900 6.721 5.250 20.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2feiA2 MET 1 HA 0.02 -0.05 0.13 -0.75 4.52 3.86 2feiA2 MET 1 HB2 0.01 0.00 0.04 -0.04 2.15 2.17 2feiA2 MET 1 HB3 0.02 -0.03 0.16 -0.04 2.03 2.14 2feiA2 MET 1 HG2 0.01 0.00 0.05 -0.04 2.63 2.65 2feiA2 MET 1 HG3 0.01 -0.01 0.04 -0.04 2.56 2.55 2feiA2 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 2feiA2 ARG 2 H 0.04 0.37 0.16 -0.55 8.46 8.48 2feiA2 ARG 2 HA 0.05 0.10 0.75 -0.75 4.34 4.48 2feiA2 ARG 2 HB2 0.07 0.08 0.01 -0.04 1.90 2.01 2feiA2 ARG 2 HB3 0.08 -0.07 0.05 -0.04 1.80 1.82 2feiA2 ARG 2 HG2 0.04 0.11 -0.04 -0.04 1.67 1.74 2feiA2 ARG 2 HG3 0.03 -0.00 -0.54 -0.04 1.67 1.13 2feiA2 ARG 2 HD2 0.05 -0.00 -0.11 -0.04 3.22 3.12 2feiA2 ARG 2 HD3 0.08 -0.05 -0.06 -0.04 3.22 3.16 2feiA2 GLN 3 H 0.06 0.28 0.22 -0.55 8.47 8.47 2feiA2 GLN 3 HA 0.07 0.05 0.88 -0.75 4.36 4.60 2feiA2 GLN 3 HB2 0.05 0.01 -0.17 -0.04 2.15 1.99 2feiA2 GLN 3 HB3 0.05 0.06 -0.20 -0.04 2.02 1.89 2feiA2 GLN 3 HG2 0.04 -0.01 -0.09 -0.04 2.40 2.29 2feiA2 GLN 3 HG3 0.04 -0.00 -0.11 -0.04 2.39 2.28 2feiA2 GLN 3 HE21 0.03 0.00 -0.06 -0.04 6.97 6.90 2feiA2 GLN 3 HE22 0.02 0.00 -0.06 -0.04 7.69 7.61 2feiA2 CYS 4 H 0.06 0.70 0.31 -0.55 8.50 9.03 2feiA2 CYS 4 HA 0.03 0.04 0.82 -0.75 4.58 4.72 2feiA2 CYS 4 HB2 0.04 -0.03 -0.15 -0.04 2.97 2.79 2feiA2 CYS 4 HB3 0.00 0.07 -0.51 -0.04 2.97 2.49 2feiA2 LYS 5 H 0.01 0.53 0.32 -0.55 8.42 8.72 2feiA2 LYS 5 HA 0.00 0.19 1.15 -0.75 4.32 4.91 2feiA2 LYS 5 HB2 0.01 -0.09 -0.17 -0.04 1.87 1.59 2feiA2 LYS 5 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 2feiA2 LYS 5 HG2 0.01 0.21 -0.46 -0.04 1.46 1.18 2feiA2 LYS 5 HG3 0.01 0.06 -0.57 -0.04 1.46 0.92 2feiA2 LYS 5 HD2 0.01 -0.01 -0.53 -0.04 1.69 1.11 2feiA2 LYS 5 HD3 0.01 -0.13 -0.08 -0.04 1.68 1.44 2feiA2 LYS 5 HE2 0.01 0.02 -0.10 -0.04 2.99 2.88 2feiA2 LYS 5 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.83 2feiA2 VAL 6 H -0.02 0.37 0.21 -0.55 8.24 8.25 2feiA2 VAL 6 HA -0.02 -0.08 0.41 -0.75 4.13 3.68 2feiA2 VAL 6 HB 0.01 0.15 -0.12 -0.04 2.12 2.13 2feiA2 VAL 6 HG13 0.09 0.00 -0.20 -0.04 0.97 0.82 2feiA2 VAL 6 HG23 -0.13 -0.02 0.02 -0.04 0.95 0.78 2feiA2 LEU 7 H 0.02 0.21 0.05 -0.55 8.37 8.10 2feiA2 LEU 7 HA 0.04 0.14 0.74 -0.75 4.35 4.51 2feiA2 LEU 7 HB2 0.06 -0.02 0.08 -0.04 1.64 1.72 2feiA2 LEU 7 HB3 0.00 0.05 0.06 -0.04 1.64 1.70 2feiA2 LEU 7 HG -0.03 0.04 0.07 -0.04 1.64 1.68 2feiA2 LEU 7 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.72 2feiA2 LEU 7 HD23 -0.08 0.02 0.03 -0.04 0.89 0.82 2feiA2 PHE 8 H 0.15 -0.01 -0.05 -0.55 8.34 7.88 2feiA2 PHE 8 HA -0.02 0.21 0.88 -0.75 4.62 4.93 2feiA2 PHE 8 HB2 -0.17 -0.01 0.03 -0.04 3.15 2.96 2feiA2 PHE 8 HB3 -0.06 0.16 0.04 -0.04 3.06 3.16 2feiA2 PHE 8 HD2 -0.09 0.07 -0.06 -0.04 7.28 7.16 2feiA2 PHE 8 HE2 -0.06 -0.00 0.01 -0.04 7.38 7.29 2feiA2 PHE 8 HZ -0.05 -0.01 0.01 -0.04 7.32 7.23 2feiA2 GLU 9 H -0.16 0.10 0.15 -0.55 8.60 8.14 2feiA2 GLU 9 HA 0.09 0.32 0.89 -0.75 4.29 4.84 2feiA2 GLU 9 HB2 -0.12 -0.02 0.10 -0.04 2.09 2.02 2feiA2 GLU 9 HB3 0.02 0.02 0.02 -0.04 1.99 2.02 2feiA2 GLU 9 HG2 -0.00 -0.00 0.11 -0.04 2.34 2.40 2feiA2 GLU 9 HG3 -0.06 -0.05 -0.03 -0.04 2.34 2.16 2feiA2 TYR 10 H 0.15 0.25 0.11 -0.55 8.29 8.25 2feiA2 TYR 10 HA 0.14 0.09 0.63 -0.75 4.56 4.66 2feiA2 TYR 10 HB2 -0.04 0.11 -0.18 -0.04 3.06 2.91 2feiA2 TYR 10 HB3 -0.05 -0.24 0.05 -0.04 2.98 2.71 2feiA2 TYR 10 HD2 -0.26 0.01 0.01 -0.04 7.15 6.87 2feiA2 TYR 10 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 2feiA2 ILE 11 H -0.71 0.18 0.10 -0.55 8.25 7.27 2feiA2 ILE 11 HA -0.13 0.23 0.94 -0.75 4.18 4.48 2feiA2 ILE 11 HB -0.10 -0.03 -0.07 -0.04 1.89 1.65 2feiA2 ILE 11 HG12 -0.07 -0.03 -0.11 -0.04 1.49 1.24 2feiA2 ILE 11 HG13 -0.09 0.20 -0.21 -0.04 1.21 1.06 2feiA2 ILE 11 HG23 -0.19 -0.02 0.04 -0.04 0.93 0.72 2feiA2 ILE 11 HD13 -0.03 -0.01 -0.01 -0.04 0.88 0.79 2feiA2 PRO 12 HA 0.08 -0.04 0.34 -0.51 4.44 4.31 2feiA2 PRO 12 HB2 0.06 0.15 -0.10 -0.04 2.28 2.35 2feiA2 PRO 12 HB3 0.16 0.03 -0.48 -0.04 2.02 1.68 2feiA2 PRO 12 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 2feiA2 PRO 12 HG3 0.07 -0.03 -0.04 -0.04 2.03 1.98 2feiA2 PRO 12 HD2 -0.02 0.09 0.19 -0.04 3.68 3.89 2feiA2 PRO 12 HD3 0.06 0.09 0.02 -0.04 3.65 3.78 2feiA2 GLN 13 H 0.04 -0.02 0.22 -0.55 8.47 8.16 2feiA2 GLN 13 HA -0.01 0.23 0.91 -0.75 4.36 4.74 2feiA2 GLN 13 HB2 -0.02 0.06 0.01 -0.04 2.15 2.16 2feiA2 GLN 13 HB3 0.02 -0.05 0.03 -0.04 2.02 1.98 2feiA2 GLN 13 HG2 0.01 -0.04 -0.03 -0.04 2.40 2.30 2feiA2 GLN 13 HG3 -0.00 0.04 0.08 -0.04 2.39 2.47 2feiA2 GLN 13 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 2feiA2 GLN 13 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.61 2feiA2 ASN 14 H 0.05 -0.07 0.15 -0.55 8.53 8.12 2feiA2 ASN 14 HA 0.00 0.20 0.68 -0.75 4.76 4.88 2feiA2 ASN 14 HB2 0.01 0.03 -0.03 -0.04 2.88 2.85 2feiA2 ASN 14 HB3 -0.03 -0.11 0.09 -0.04 2.79 2.71 2feiA2 ASN 14 HD21 -0.09 -0.01 -0.00 -0.04 7.03 6.89 2feiA2 ASN 14 HD22 -0.04 0.03 -0.01 -0.04 7.74 7.68 2feiA2 GLU 15 H -0.01 0.13 0.15 -0.55 8.60 8.32 2feiA2 GLU 15 HA 0.00 0.17 0.45 -0.75 4.29 4.16 2feiA2 GLU 15 HB2 -0.02 -0.04 0.17 -0.04 2.09 2.16 2feiA2 GLU 15 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.94 2feiA2 GLU 15 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 2feiA2 GLU 15 HG3 -0.01 0.04 0.08 -0.04 2.34 2.41 2feiA2 ASP 16 H -0.03 0.01 -0.15 -0.55 8.40 7.68 2feiA2 ASP 16 HA -0.04 0.24 0.73 -0.75 4.63 4.81 2feiA2 ASP 16 HB2 -0.06 -0.03 0.08 -0.04 2.71 2.66 2feiA2 ASP 16 HB3 -0.09 -0.01 0.20 -0.04 2.70 2.76 2feiA2 GLU 17 H 0.02 0.48 -0.66 -0.55 8.60 7.90 2feiA2 GLU 17 HA 0.05 0.41 0.94 -0.75 4.29 4.94 2feiA2 GLU 17 HB2 0.10 0.05 0.03 -0.04 2.09 2.23 2feiA2 GLU 17 HB3 0.30 0.03 0.02 -0.04 1.99 2.31 2feiA2 GLU 17 HG2 0.18 0.24 0.10 -0.04 2.34 2.82 2feiA2 GLU 17 HG3 0.03 -0.11 -0.39 -0.04 2.34 1.83 2feiA2 LEU 18 H 0.14 0.23 0.02 -0.55 8.37 8.21 2feiA2 LEU 18 HA 0.14 0.22 0.72 -0.75 4.35 4.67 2feiA2 LEU 18 HB2 0.06 -0.10 -0.13 -0.04 1.64 1.43 2feiA2 LEU 18 HB3 0.46 0.02 -0.26 -0.04 1.64 1.81 2feiA2 LEU 18 HG 0.12 -0.02 0.03 -0.04 1.64 1.72 2feiA2 LEU 18 HD13 0.05 0.01 -0.29 -0.04 0.93 0.66 2feiA2 LEU 18 HD23 0.19 0.04 -0.14 -0.04 0.89 0.93 2feiA2 GLU 19 H 0.16 0.16 0.06 -0.55 8.60 8.44 2feiA2 GLU 19 HA 0.27 0.14 0.63 -0.75 4.29 4.58 2feiA2 GLU 19 HB2 0.09 0.02 0.09 -0.04 2.09 2.26 2feiA2 GLU 19 HB3 0.09 -0.04 0.18 -0.04 1.99 2.19 2feiA2 GLU 19 HG2 0.07 -0.08 -0.15 -0.04 2.34 2.13 2feiA2 GLU 19 HG3 0.06 0.25 0.16 -0.04 2.34 2.77 2feiA2 LEU 20 H 0.27 0.20 -0.02 -0.55 8.37 8.29 2feiA2 LEU 20 HA -0.00 0.12 0.60 -0.75 4.35 4.32 2feiA2 LEU 20 HB2 -0.09 -0.03 0.05 -0.04 1.64 1.53 2feiA2 LEU 20 HB3 -0.14 0.04 -0.04 -0.04 1.64 1.45 2feiA2 LEU 20 HG -0.46 -0.02 -0.31 -0.04 1.64 0.81 2feiA2 LEU 20 HD13 -1.35 0.00 -0.10 -0.04 0.93 -0.56 2feiA2 LEU 20 HD23 -0.65 0.00 -0.11 -0.04 0.89 0.09 2feiA2 LYS 21 H 0.04 0.27 0.11 -0.55 8.42 8.29 2feiA2 LYS 21 HA 0.04 -0.01 0.57 -0.75 4.32 4.16 2feiA2 LYS 21 HB2 0.03 -0.01 0.08 -0.04 1.87 1.93 2feiA2 LYS 21 HB3 0.02 0.10 -0.05 -0.04 1.79 1.81 2feiA2 LYS 21 HG2 0.02 -0.00 0.00 -0.04 1.46 1.44 2feiA2 LYS 21 HG3 0.04 -0.02 -0.11 -0.04 1.46 1.32 2feiA2 LYS 21 HD2 0.04 0.04 0.02 -0.04 1.69 1.74 2feiA2 LYS 21 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 2feiA2 LYS 21 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2feiA2 LYS 21 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2feiA2 VAL 22 H 0.00 0.02 0.06 -0.55 8.24 7.77 2feiA2 VAL 22 HA 0.02 0.17 0.14 -0.75 4.13 3.71 2feiA2 VAL 22 HB -0.05 -0.08 -0.28 -0.04 2.12 1.67 2feiA2 VAL 22 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 2feiA2 VAL 22 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.81 2feiA2 GLY 23 H 0.01 0.50 0.17 -0.55 8.43 8.57 2feiA2 GLY 23 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 2feiA2 GLY 23 HA3 0.01 0.12 0.68 -0.51 4.01 4.31 2feiA2 ASP 24 H 0.01 0.44 -0.16 -0.55 8.40 8.14 2feiA2 ASP 24 HA 0.02 0.09 0.75 -0.75 4.63 4.74 2feiA2 ASP 24 HB2 0.02 0.24 0.15 -0.04 2.71 3.08 2feiA2 ASP 24 HB3 0.03 -0.03 -0.06 -0.04 2.70 2.60 2feiA2 ILE 25 H 0.02 0.18 0.17 -0.55 8.25 8.07 2feiA2 ILE 25 HA 0.02 0.15 0.85 -0.75 4.18 4.45 2feiA2 ILE 25 HB 0.02 0.03 -0.05 -0.04 1.89 1.85 2feiA2 ILE 25 HG12 0.04 -0.01 -0.37 -0.04 1.49 1.11 2feiA2 ILE 25 HG13 0.03 -0.07 -0.60 -0.04 1.21 0.52 2feiA2 ILE 25 HG23 0.03 -0.01 0.03 -0.04 0.93 0.94 2feiA2 ILE 25 HD13 0.03 0.00 -0.17 -0.04 0.88 0.70 2feiA2 ILE 26 H 0.04 0.72 0.39 -0.55 8.25 8.85 2feiA2 ILE 26 HA 0.07 0.17 1.01 -0.75 4.18 4.68 2feiA2 ILE 26 HB 0.12 -0.02 0.02 -0.04 1.89 1.97 2feiA2 ILE 26 HG12 0.09 0.03 -0.20 -0.04 1.49 1.38 2feiA2 ILE 26 HG13 0.05 -0.04 -0.47 -0.04 1.21 0.71 2feiA2 ILE 26 HG23 0.16 0.02 -0.14 -0.04 0.93 0.94 2feiA2 ILE 26 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.76 2feiA2 ASP 27 H 0.07 0.32 0.30 -0.55 8.40 8.54 2feiA2 ASP 27 HA 0.07 0.04 0.94 -0.75 4.63 4.93 2feiA2 ASP 27 HB2 0.05 0.01 0.26 -0.04 2.71 2.99 2feiA2 ASP 27 HB3 0.05 0.11 0.06 -0.04 2.70 2.88 2feiA2 ILE 28 H 0.10 0.20 0.20 -0.55 8.25 8.19 2feiA2 ILE 28 HA 0.13 0.01 0.73 -0.75 4.18 4.30 2feiA2 ILE 28 HB 0.17 -0.00 -0.06 -0.04 1.89 1.96 2feiA2 ILE 28 HG12 0.14 -0.06 -0.19 -0.04 1.49 1.35 2feiA2 ILE 28 HG13 0.10 0.07 -0.05 -0.04 1.21 1.28 2feiA2 ILE 28 HG23 0.29 0.02 -0.06 -0.04 0.93 1.15 2feiA2 ILE 28 HD13 0.26 -0.01 -0.14 -0.04 0.88 0.96 2feiA2 ASN 29 H 0.04 0.12 0.12 -0.55 8.53 8.27 2feiA2 ASN 29 HA 0.01 0.24 0.77 -0.75 4.76 5.01 2feiA2 ASN 29 HB2 0.01 -0.04 -0.03 -0.04 2.88 2.78 2feiA2 ASN 29 HB3 -0.02 -0.00 -0.09 -0.04 2.79 2.64 2feiA2 ASN 29 HD21 0.02 0.06 -0.19 -0.04 7.03 6.88 2feiA2 ASN 29 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.64 2feiA2 GLU 30 H -0.05 0.15 0.12 -0.55 8.60 8.28 2feiA2 GLU 30 HA -0.17 0.12 0.42 -0.75 4.29 3.91 2feiA2 GLU 30 HB2 -0.07 0.01 -0.44 -0.04 2.09 1.54 2feiA2 GLU 30 HB3 -0.11 0.02 -0.13 -0.04 1.99 1.73 2feiA2 GLU 30 HG2 -0.11 0.04 0.07 -0.04 2.34 2.30 2feiA2 GLU 30 HG3 -0.13 -0.02 0.19 -0.04 2.34 2.34 2feiA2 GLU 31 H -0.34 0.19 0.14 -0.55 8.60 8.05 2feiA2 GLU 31 HA -0.70 0.01 0.92 -0.75 4.29 3.77 2feiA2 GLU 31 HB2 -1.55 0.02 0.02 -0.04 2.09 0.54 2feiA2 GLU 31 HB3 -0.53 0.04 0.04 -0.04 1.99 1.50 2feiA2 GLU 31 HG2 -0.83 -0.14 0.14 -0.04 2.34 1.46 2feiA2 GLU 31 HG3 -1.00 0.01 -0.04 -0.04 2.34 1.27 2feiA2 VAL 32 H -0.21 0.16 0.32 -0.55 8.24 7.96 2feiA2 VAL 32 HA -0.07 0.19 0.83 -0.75 4.13 4.33 2feiA2 VAL 32 HB 0.09 0.07 0.23 -0.04 2.12 2.48 2feiA2 VAL 32 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2feiA2 VAL 32 HG23 -0.01 -0.02 -0.09 -0.04 0.95 0.78 2feiA2 GLU 33 H 0.12 0.34 0.33 -0.55 8.60 8.84 2feiA2 GLU 33 HA 0.06 0.25 0.68 -0.75 4.29 4.52 2feiA2 GLU 33 HB2 0.12 -0.06 0.14 -0.04 2.09 2.25 2feiA2 GLU 33 HB3 0.08 0.13 -0.14 -0.04 1.99 2.03 2feiA2 GLU 33 HG2 0.31 -0.13 0.05 -0.04 2.34 2.53 2feiA2 GLU 33 HG3 0.29 0.03 -0.17 -0.04 2.34 2.45 2feiA2 GLU 34 H 0.13 0.21 0.08 -0.55 8.60 8.47 2feiA2 GLU 34 HA 0.22 0.16 0.59 -0.75 4.29 4.51 2feiA2 GLU 34 HB2 0.10 0.00 0.20 -0.04 2.09 2.35 2feiA2 GLU 34 HB3 0.09 0.05 0.19 -0.04 1.99 2.28 2feiA2 GLU 34 HG2 0.08 0.04 0.03 -0.04 2.34 2.45 2feiA2 GLU 34 HG3 0.12 0.01 -0.07 -0.04 2.34 2.36 2feiA2 GLY 35 H 0.29 0.41 -0.31 -0.55 8.43 8.28 2feiA2 GLY 35 HA2 -0.07 0.09 0.43 -0.51 4.01 3.96 2feiA2 GLY 35 HA3 0.07 0.08 0.29 -0.51 4.01 3.95 2feiA2 TRP 36 H 0.46 0.12 0.06 -0.55 7.97 8.07 2feiA2 TRP 36 HA 0.17 0.06 1.08 -0.75 4.62 5.17 2feiA2 TRP 36 HB2 0.08 -0.04 0.05 -0.04 3.23 3.29 2feiA2 TRP 36 HB3 0.08 0.10 -0.04 -0.04 3.23 3.33 2feiA2 TRP 36 HD1 0.07 -0.07 -0.15 -0.04 7.22 7.03 2feiA2 TRP 36 HE1 0.05 0.04 -0.09 -0.04 10.20 10.16 2feiA2 TRP 36 HE3 0.03 -0.06 -0.30 -0.04 7.59 7.22 2feiA2 TRP 36 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.45 2feiA2 TRP 36 HZ3 0.04 0.02 0.02 -0.04 7.13 7.17 2feiA2 TRP 36 HH2 0.08 0.02 0.00 -0.04 7.19 7.25 2feiA2 TRP 37 H 0.48 0.43 0.34 -0.55 7.97 8.67 2feiA2 TRP 37 HA 0.10 -0.00 1.10 -0.75 4.62 5.06 2feiA2 TRP 37 HB2 0.14 0.00 0.09 -0.04 3.23 3.42 2feiA2 TRP 37 HB3 0.11 0.15 0.08 -0.04 3.23 3.54 2feiA2 TRP 37 HD1 0.08 -0.16 -0.62 -0.04 7.22 6.47 2feiA2 TRP 37 HE1 0.03 0.04 -0.04 -0.04 10.20 10.18 2feiA2 TRP 37 HE3 0.06 0.05 -0.07 -0.04 7.59 7.59 2feiA2 TRP 37 HZ2 0.02 0.01 -0.06 -0.04 7.44 7.36 2feiA2 TRP 37 HZ3 0.03 0.02 -0.10 -0.04 7.13 7.04 2feiA2 TRP 37 HH2 0.02 0.02 -0.07 -0.04 7.19 7.12 2feiA2 SER 38 H 0.09 0.29 0.35 -0.55 8.46 8.65 2feiA2 SER 38 HA -0.07 0.22 1.03 -0.75 4.49 4.92 2feiA2 SER 38 HB2 -0.03 0.04 0.09 -0.04 3.95 4.01 2feiA2 SER 38 HB3 -0.05 0.03 0.08 -0.04 3.93 3.94 2feiA2 GLY 39 H -0.09 0.39 0.31 -0.55 8.43 8.49 2feiA2 GLY 39 HA2 0.11 0.02 0.79 -0.51 4.01 4.41 2feiA2 GLY 39 HA3 0.20 0.04 0.23 -0.51 4.01 3.97 2feiA2 THR 40 H 0.09 0.70 0.29 -0.55 8.28 8.81 2feiA2 THR 40 HA 0.03 0.14 0.86 -0.75 4.39 4.67 2feiA2 THR 40 HB 0.03 0.08 -0.00 -0.04 4.32 4.39 2feiA2 THR 40 HG23 0.02 -0.02 -0.23 -0.04 1.22 0.95 2feiA2 LEU 41 H 0.04 0.50 0.12 -0.55 8.37 8.48 2feiA2 LEU 41 HA 0.05 0.10 0.85 -0.75 4.35 4.59 2feiA2 LEU 41 HB2 0.08 -0.01 -0.09 -0.04 1.64 1.58 2feiA2 LEU 41 HB3 0.05 -0.04 0.11 -0.04 1.64 1.73 2feiA2 LEU 41 HG 0.07 0.00 0.16 -0.04 1.64 1.82 2feiA2 LEU 41 HD13 0.07 0.01 -0.06 -0.04 0.93 0.91 2feiA2 LEU 41 HD23 0.04 -0.00 0.09 -0.04 0.89 0.98 2feiA2 ASN 42 H 0.03 0.20 0.09 -0.55 8.53 8.31 2feiA2 ASN 42 HA 0.02 0.06 0.42 -0.75 4.76 4.50 2feiA2 ASN 42 HB2 0.03 0.07 -0.33 -0.04 2.88 2.61 2feiA2 ASN 42 HB3 0.02 0.02 0.18 -0.04 2.79 2.97 2feiA2 ASN 42 HD21 0.03 -0.08 0.04 -0.04 7.03 6.98 2feiA2 ASN 42 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 2feiA2 ASN 43 H 0.02 0.33 0.49 -0.55 8.53 8.82 2feiA2 ASN 43 HA 0.01 0.15 0.63 -0.75 4.76 4.80 2feiA2 ASN 43 HB2 0.01 -0.05 -0.04 -0.04 2.88 2.76 2feiA2 ASN 43 HB3 0.01 -0.00 0.16 -0.04 2.79 2.92 2feiA2 ASN 43 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 2feiA2 ASN 43 HD22 0.01 -0.00 0.02 -0.04 7.74 7.72 2feiA2 LYS 44 H 0.02 0.57 0.22 -0.55 8.42 8.68 2feiA2 LYS 44 HA 0.01 0.19 1.00 -0.75 4.32 4.76 2feiA2 LYS 44 HB2 0.02 0.03 0.00 -0.04 1.87 1.88 2feiA2 LYS 44 HB3 0.02 0.03 -0.01 -0.04 1.79 1.78 2feiA2 LYS 44 HG2 0.04 0.13 0.35 -0.04 1.46 1.94 2feiA2 LYS 44 HG3 0.05 -0.03 0.02 -0.04 1.46 1.46 2feiA2 LYS 44 HD2 0.02 -0.06 0.01 -0.04 1.69 1.63 2feiA2 LYS 44 HD3 0.03 0.02 0.08 -0.04 1.68 1.77 2feiA2 LYS 44 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 2feiA2 LYS 44 HE3 0.03 -0.00 0.01 -0.04 2.99 2.98 2feiA2 LEU 45 H -0.00 0.24 0.17 -0.55 8.37 8.22 2feiA2 LEU 45 HA -0.00 0.16 1.06 -0.75 4.35 4.81 2feiA2 LEU 45 HB2 -0.03 0.19 0.16 -0.04 1.64 1.92 2feiA2 LEU 45 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.50 2feiA2 LEU 45 HG -0.03 -0.01 0.01 -0.04 1.64 1.56 2feiA2 LEU 45 HD13 -0.03 -0.00 -0.06 -0.04 0.93 0.80 2feiA2 LEU 45 HD23 -0.01 -0.00 0.01 -0.04 0.89 0.85 2feiA2 GLY 46 H -0.11 0.31 0.17 -0.55 8.43 8.26 2feiA2 GLY 46 HA2 -0.12 0.18 0.68 -0.51 4.01 4.24 2feiA2 GLY 46 HA3 -0.14 -0.01 0.14 -0.51 4.01 3.49 2feiA2 LEU 47 H -0.20 0.27 0.02 -0.55 8.37 7.91 2feiA2 LEU 47 HA -0.48 0.24 1.06 -0.75 4.35 4.42 2feiA2 LEU 47 HB2 -0.13 0.03 0.13 -0.04 1.64 1.64 2feiA2 LEU 47 HB3 -0.06 -0.01 -0.01 -0.04 1.64 1.52 2feiA2 LEU 47 HG -0.09 -0.00 -0.07 -0.04 1.64 1.43 2feiA2 LEU 47 HD13 -0.07 -0.00 -0.07 -0.04 0.93 0.74 2feiA2 LEU 47 HD23 0.12 0.01 -0.24 -0.04 0.89 0.73 2feiA2 PHE 48 H 0.01 0.53 0.32 -0.55 8.34 8.64 2feiA2 PHE 48 HA 0.25 0.09 0.52 -0.75 4.62 4.73 2feiA2 PHE 48 HB2 -0.61 0.05 0.03 -0.04 3.15 2.58 2feiA2 PHE 48 HB3 -0.33 0.09 0.10 -0.04 3.06 2.88 2feiA2 PHE 48 HD2 -0.03 0.04 -0.22 -0.04 7.28 7.03 2feiA2 PHE 48 HE2 0.05 -0.01 -0.29 -0.04 7.38 7.08 2feiA2 PHE 48 HZ 0.04 -0.02 -0.21 -0.04 7.32 7.09 2feiA2 PRO 49 HA -0.66 0.16 0.62 -0.51 4.44 4.06 2feiA2 PRO 49 HB2 -0.27 -0.05 0.16 -0.04 2.28 2.08 2feiA2 PRO 49 HB3 -0.53 0.09 0.17 -0.04 2.02 1.71 2feiA2 PRO 49 HG2 -0.55 0.07 0.13 -0.04 2.03 1.64 2feiA2 PRO 49 HG3 -0.87 0.06 0.13 -0.04 2.03 1.31 2feiA2 PRO 49 HD2 -0.98 0.12 0.22 -0.04 3.68 2.99 2feiA2 PRO 49 HD3 0.12 0.14 0.24 -0.04 3.65 4.12 2feiA2 SER 50 H -0.16 0.36 0.38 -0.55 8.46 8.49 2feiA2 SER 50 HA -0.15 0.09 0.38 -0.75 4.49 4.06 2feiA2 SER 50 HB2 -1.38 0.05 0.02 -0.04 3.95 2.60 2feiA2 SER 50 HB3 -0.28 -0.12 0.00 -0.04 3.93 3.49 2feiA2 ASN 51 H -0.18 0.03 -0.34 -0.55 8.53 7.50 2feiA2 ASN 51 HA -0.20 0.10 0.34 -0.75 4.76 4.24 2feiA2 ASN 51 HB2 -0.08 -0.07 0.05 -0.04 2.88 2.73 2feiA2 ASN 51 HB3 -0.16 0.04 -0.03 -0.04 2.79 2.61 2feiA2 ASN 51 HD21 -0.17 -0.02 0.05 -0.04 7.03 6.85 2feiA2 ASN 51 HD22 -0.12 0.02 0.02 -0.04 7.74 7.61 2feiA2 PHE 52 H 0.18 0.21 -0.55 -0.55 8.34 7.62 2feiA2 PHE 52 HA -0.14 0.06 0.49 -0.75 4.62 4.28 2feiA2 PHE 52 HB2 -0.28 0.12 0.15 -0.04 3.15 3.10 2feiA2 PHE 52 HB3 -0.15 -0.03 -0.02 -0.04 3.06 2.82 2feiA2 PHE 52 HD2 -0.07 -0.04 -0.12 -0.04 7.28 7.02 2feiA2 PHE 52 HE2 0.10 0.07 0.07 -0.04 7.38 7.59 2feiA2 PHE 52 HZ 0.16 -0.02 0.04 -0.04 7.32 7.45 2feiA2 VAL 53 H -0.06 0.08 -0.01 -0.55 8.24 7.69 2feiA2 VAL 53 HA -0.07 -0.12 0.23 -0.75 4.13 3.42 2feiA2 VAL 53 HB -0.07 -0.01 -0.25 -0.04 2.12 1.76 2feiA2 VAL 53 HG13 -0.20 -0.00 -0.06 -0.04 0.97 0.66 2feiA2 VAL 53 HG23 -0.15 -0.01 -0.15 -0.04 0.95 0.59 2feiA2 LYS 54 H -0.04 0.05 -0.72 -0.55 8.42 7.16 2feiA2 LYS 54 HA -0.08 0.20 1.00 -0.75 4.32 4.69 2feiA2 LYS 54 HB2 -0.03 -0.29 0.07 -0.04 1.87 1.58 2feiA2 LYS 54 HB3 -0.02 0.17 0.10 -0.04 1.79 2.00 2feiA2 LYS 54 HG2 -0.05 -0.01 0.11 -0.04 1.46 1.47 2feiA2 LYS 54 HG3 -0.06 0.01 0.06 -0.04 1.46 1.43 2feiA2 LYS 54 HD2 -0.02 -0.06 -0.00 -0.04 1.69 1.56 2feiA2 LYS 54 HD3 -0.02 0.03 -0.07 -0.04 1.68 1.57 2feiA2 LYS 54 HE2 -0.04 0.01 0.04 -0.04 2.99 2.96 2feiA2 LYS 54 HE3 -0.04 -0.04 0.02 -0.04 2.99 2.89 2feiA2 GLU 55 H -0.06 0.19 0.11 -0.55 8.60 8.30 2feiA2 GLU 55 HA 0.00 0.01 0.65 -0.75 4.29 4.19 2feiA2 GLU 55 HB2 -0.03 0.01 0.06 -0.04 2.09 2.09 2feiA2 GLU 55 HB3 -0.02 -0.00 0.03 -0.04 1.99 1.96 2feiA2 GLU 55 HG2 0.02 0.02 -0.13 -0.04 2.34 2.21 2feiA2 GLU 55 HG3 0.03 0.06 0.09 -0.04 2.34 2.48 2feiA2 LEU 56 H 0.01 0.18 0.25 -0.55 8.37 8.27 2feiA2 LEU 56 HA 0.00 0.13 0.71 -0.75 4.35 4.44 2feiA2 LEU 56 HB2 0.02 0.04 0.05 -0.04 1.64 1.71 2feiA2 LEU 56 HB3 0.01 -0.01 0.09 -0.04 1.64 1.70 2feiA2 LEU 56 HG 0.02 0.00 0.27 -0.04 1.64 1.89 2feiA2 LEU 56 HD13 0.03 -0.00 0.01 -0.04 0.93 0.92 2feiA2 LEU 56 HD23 0.02 0.04 0.03 -0.04 0.89 0.94 2feiA2 GLU 57 H -0.00 0.24 0.17 -0.55 8.60 8.46 2feiA2 GLU 57 HA 0.01 0.13 0.74 -0.75 4.29 4.41 2feiA2 GLU 57 HB2 -0.00 -0.00 0.02 -0.04 2.09 2.06 2feiA2 GLU 57 HB3 -0.00 0.11 0.04 -0.04 1.99 2.09 2feiA2 GLU 57 HG2 0.00 0.07 0.07 -0.04 2.34 2.45 2feiA2 GLU 57 HG3 0.01 -0.09 0.16 -0.04 2.34 2.38 2feiA2 LEU 58 H 0.01 0.07 0.14 -0.55 8.37 8.05 2feiA2 LEU 58 HA 0.03 0.01 0.39 -0.75 4.35 4.03 2feiA2 LEU 58 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 2feiA2 LEU 58 HB3 0.02 0.04 0.02 -0.04 1.64 1.69 2feiA2 LEU 58 HG 0.02 -0.02 0.09 -0.04 1.64 1.69 2feiA2 LEU 58 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2feiA2 LEU 58 HD23 0.03 -0.00 0.03 -0.04 0.89 0.90 2feiA2 GLU 59 H 0.04 -0.03 0.15 -0.55 8.60 8.22 2feiA2 GLU 59 HA -0.02 0.11 0.55 -0.75 4.29 4.18 2feiA2 GLU 59 HB2 -0.03 0.17 -0.32 -0.04 2.09 1.86 2feiA2 GLU 59 HB3 -0.11 -0.08 -0.01 -0.04 1.99 1.75 2feiA2 GLU 59 HG2 -0.11 -0.05 -0.06 -0.04 2.34 2.08 2feiA2 GLU 59 HG3 -0.06 -0.00 0.11 -0.04 2.34 2.35 2feiA2 HIS 60 H 0.07 -0.01 0.11 -0.55 8.41 8.04 2feiA2 HIS 60 HA -0.00 0.14 0.23 -0.75 4.63 4.25 2feiA2 HIS 60 HB2 0.00 -0.04 0.12 -0.04 3.26 3.31 2feiA2 HIS 60 HB3 0.00 0.04 0.08 -0.04 3.20 3.28 2feiA2 HIS 60 HD2 0.00 0.02 0.02 -0.04 6.97 6.97 2feiA2 HIS 60 HE1 0.00 0.02 -0.00 -0.04 7.75 7.72