============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 4 0.900 70.401 4.114 8.226 -99.200 -91.000 PHE 6 1.000 63.932 -1.649 8.921 -99.200 -91.000 TRP 15 1.040 66.969 -23.537 6.005 -99.200 -91.000 TRP6 15 1.020 67.749 -25.255 7.464 -99.200 -91.000 HIS 22 0.900 67.882 -7.586 9.281 -99.200 -91.000 TYR 27 0.840 75.268 8.840 1.641 -99.200 -91.000 HIS 28 0.900 73.772 1.045 -0.799 -99.200 -91.000 TYR 32 0.840 67.477 -5.653 -4.798 -99.200 -91.000 TYR 35 0.840 59.506 -10.275 -8.711 -99.200 -91.000 TRP 45 1.040 59.673 -13.646 -3.315 -99.200 -91.000 TRP6 45 1.020 61.345 -13.553 -1.640 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h5fB1 GLY 4 HA2 0.01 -0.04 0.17 -0.51 4.01 3.63 2h5fB1 GLY 4 HA3 0.02 -0.07 0.15 -0.51 4.01 3.60 2h5fB1 LEU 5 H 0.03 0.10 0.07 -0.55 8.37 8.02 2h5fB1 LEU 5 HA -0.05 0.11 0.64 -0.75 4.35 4.30 2h5fB1 LEU 5 HB2 0.00 -0.04 0.14 -0.04 1.64 1.69 2h5fB1 LEU 5 HB3 -0.06 0.01 0.00 -0.04 1.64 1.55 2h5fB1 LEU 5 HG -0.15 0.03 0.04 -0.04 1.64 1.53 2h5fB1 LEU 5 HD13 0.07 0.00 -0.00 -0.04 0.93 0.96 2h5fB1 LEU 5 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 2h5fB1 PRO 6 HA -0.18 0.08 0.35 -0.51 4.44 4.18 2h5fB1 PRO 6 HB2 -0.10 -0.02 -0.01 -0.04 2.28 2.10 2h5fB1 PRO 6 HB3 -0.07 0.07 0.09 -0.04 2.02 2.06 2h5fB1 PRO 6 HG2 -0.49 -0.06 0.14 -0.04 2.03 1.57 2h5fB1 PRO 6 HG3 0.00 0.06 0.10 -0.04 2.03 2.15 2h5fB1 PRO 6 HD2 -0.27 0.03 0.24 -0.04 3.68 3.64 2h5fB1 PRO 6 HD3 -0.06 0.27 0.27 -0.04 3.65 4.08 2h5fB1 HIS 7 H -0.37 0.32 0.22 -0.55 8.41 8.03 2h5fB1 HIS 7 HA -0.03 -0.05 0.33 -0.75 4.63 4.12 2h5fB1 HIS 7 HB2 -0.01 0.15 -0.14 -0.04 3.26 3.22 2h5fB1 HIS 7 HB3 -0.08 -0.03 -0.25 -0.04 3.20 2.80 2h5fB1 HIS 7 HD2 0.08 0.08 -0.11 -0.04 6.97 6.98 2h5fB1 HIS 7 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.68 2h5fB1 GLY 8 H 0.15 0.47 0.03 -0.55 8.43 8.53 2h5fB1 GLY 8 HA2 0.07 0.08 0.66 -0.51 4.01 4.31 2h5fB1 GLY 8 HA3 0.11 0.09 0.34 -0.51 4.01 4.04 2h5fB1 PHE 9 H 0.17 0.20 0.02 -0.55 8.34 8.18 2h5fB1 PHE 9 HA 0.07 0.30 0.83 -0.75 4.62 5.06 2h5fB1 PHE 9 HB2 0.04 0.10 -0.15 -0.04 3.15 3.10 2h5fB1 PHE 9 HB3 0.01 -0.15 0.14 -0.04 3.06 3.02 2h5fB1 PHE 9 HD2 0.02 -0.08 -0.19 -0.04 7.28 6.99 2h5fB1 PHE 9 HE2 -0.04 -0.00 -0.18 -0.04 7.38 7.12 2h5fB1 PHE 9 HZ -0.10 0.12 -0.23 -0.04 7.32 7.06 2h5fB1 CYS 10 H -0.29 0.69 0.18 -0.55 8.50 8.53 2h5fB1 CYS 10 HA -0.10 -0.04 0.85 -0.75 4.58 4.53 2h5fB1 CYS 10 HB2 -0.07 0.06 -0.31 -0.04 2.97 2.61 2h5fB1 CYS 10 HB3 -0.09 0.06 0.02 -0.04 2.97 2.92 2h5fB1 ILE 11 H -0.14 0.03 0.04 -0.55 8.25 7.62 2h5fB1 ILE 11 HA -0.11 0.20 0.49 -0.75 4.18 4.00 2h5fB1 ILE 11 HB -0.19 -0.04 0.01 -0.04 1.89 1.63 2h5fB1 ILE 11 HG23 -0.09 0.04 -0.13 -0.04 0.93 0.70 2h5fB1 GLN 12 H 0.00 0.26 0.09 -0.55 8.47 8.28 2h5fB1 GLN 12 HA -0.07 0.32 0.75 -0.75 4.36 4.61 2h5fB1 GLN 12 HB2 -0.04 0.00 0.13 -0.04 2.15 2.20 2h5fB1 GLN 12 HB3 -0.04 -0.02 0.06 -0.04 2.02 1.97 2h5fB1 GLN 12 HG2 -0.03 -0.13 -0.09 -0.04 2.40 2.10 2h5fB1 GLN 12 HG3 -0.07 0.08 -0.73 -0.04 2.39 1.63 2h5fB1 GLN 12 HE21 -0.02 0.49 -0.42 -0.04 6.97 6.98 2h5fB1 GLN 12 HE22 -0.08 0.14 -0.21 -0.04 7.69 7.50 2h5fB1 CYS 13 H -0.01 0.65 0.28 -0.55 8.50 8.88 2h5fB1 CYS 13 HA 0.03 0.06 0.76 -0.75 4.58 4.68 2h5fB1 CYS 13 HB2 0.10 0.03 -0.13 -0.04 2.97 2.93 2h5fB1 CYS 13 HB3 0.07 0.03 -0.51 -0.04 2.97 2.52 2h5fB1 ASN 14 H 0.05 0.13 0.19 -0.55 8.53 8.35 2h5fB1 ASN 14 HA 0.06 0.25 0.94 -0.75 4.76 5.25 2h5fB1 ASN 14 HB2 0.01 -0.06 0.16 -0.04 2.88 2.95 2h5fB1 ASN 14 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.75 2h5fB1 ASN 14 HD21 0.02 0.04 -0.01 -0.04 7.03 7.03 2h5fB1 ASN 14 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 2h5fB1 ARG 15 H -0.14 0.59 0.24 -0.55 8.46 8.60 2h5fB1 ARG 15 HA -0.14 0.08 0.21 -0.75 4.34 3.74 2h5fB1 ARG 15 HB2 -1.27 -0.01 -0.00 -0.04 1.90 0.57 2h5fB1 ARG 15 HB3 -0.49 -0.04 0.20 -0.04 1.80 1.43 2h5fB1 ARG 15 HG2 -0.46 -0.00 -0.20 -0.04 1.67 0.97 2h5fB1 ARG 15 HG3 -0.92 -0.04 0.00 -0.04 1.67 0.67 2h5fB1 ARG 15 HD2 -2.48 0.05 -0.02 -0.04 3.22 0.73 2h5fB1 ARG 15 HD3 -0.78 0.04 0.06 -0.04 3.22 2.50 2h5fB1 LYS 16 H -0.11 0.03 -0.01 -0.55 8.42 7.78 2h5fB1 LYS 16 HA -0.03 0.18 0.53 -0.75 4.32 4.24 2h5fB1 LYS 16 HB2 -0.07 -0.05 0.09 -0.04 1.87 1.80 2h5fB1 LYS 16 HB3 -0.04 0.01 0.04 -0.04 1.79 1.76 2h5fB1 LYS 16 HG2 -0.07 -0.01 0.03 -0.04 1.46 1.37 2h5fB1 LYS 16 HG3 -0.05 0.03 0.05 -0.04 1.46 1.45 2h5fB1 LYS 16 HD2 -0.20 -0.13 -0.29 -0.04 1.69 1.02 2h5fB1 LYS 16 HD3 -0.18 0.01 0.03 -0.04 1.68 1.50 2h5fB1 LYS 16 HE2 -0.25 0.04 -0.02 -0.04 2.99 2.72 2h5fB1 LYS 16 HE3 -0.12 -0.02 -0.00 -0.04 2.99 2.81 2h5fB1 THR 17 H 0.01 0.02 -0.34 -0.55 8.28 7.42 2h5fB1 THR 17 HA -0.05 0.09 0.51 -0.75 4.39 4.19 2h5fB1 THR 17 HB 0.04 0.09 0.03 -0.04 4.32 4.45 2h5fB1 THR 17 HG23 -0.01 -0.07 0.14 -0.04 1.22 1.24 2h5fB1 TRP 18 H 0.15 0.06 0.14 -0.55 7.97 7.77 2h5fB1 TRP 18 HA -0.00 0.30 0.64 -0.75 4.62 4.80 2h5fB1 TRP 18 HB2 -0.00 -0.06 0.11 -0.04 3.23 3.24 2h5fB1 TRP 18 HB3 0.00 -0.00 0.14 -0.04 3.23 3.32 2h5fB1 TRP 18 HD1 -0.01 0.23 -0.42 -0.04 7.22 6.98 2h5fB1 TRP 18 HE1 -0.01 0.02 -0.01 -0.04 10.20 10.15 2h5fB1 TRP 18 HE3 -0.00 -0.02 0.02 -0.04 7.59 7.55 2h5fB1 TRP 18 HZ2 -0.01 -0.00 0.00 -0.04 7.44 7.40 2h5fB1 TRP 18 HZ3 -0.00 -0.01 0.01 -0.04 7.13 7.08 2h5fB1 TRP 18 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14 2h5fB1 SER 19 H 0.15 -0.06 -0.25 -0.55 8.46 7.75 2h5fB1 SER 19 HA 0.10 0.03 0.42 -0.75 4.49 4.29 2h5fB1 SER 19 HB2 0.06 0.06 0.04 -0.04 3.95 4.07 2h5fB1 SER 19 HB3 0.06 -0.05 0.09 -0.04 3.93 3.99 2h5fB1 ASN 20 H 0.08 0.13 0.15 -0.55 8.53 8.34 2h5fB1 ASN 20 HA 0.06 0.14 0.61 -0.75 4.76 4.81 2h5fB1 ASN 20 HB2 0.05 0.07 0.12 -0.04 2.88 3.08 2h5fB1 ASN 20 HB3 0.07 0.00 0.21 -0.04 2.79 3.03 2h5fB1 ASN 20 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 2h5fB1 ASN 20 HD22 0.03 0.04 0.01 -0.04 7.74 7.77 2h5fB1 CYS 21 H 0.10 0.28 0.10 -0.55 8.50 8.43 2h5fB1 CYS 21 HA 0.09 0.15 0.49 -0.75 4.58 4.55 2h5fB1 CYS 21 HB2 0.23 0.02 0.02 -0.04 2.97 3.21 2h5fB1 CYS 21 HB3 0.20 0.01 0.05 -0.04 2.97 3.19 2h5fB1 SER 22 H 0.04 0.05 -0.37 -0.55 8.46 7.63 2h5fB1 SER 22 HA -0.01 0.18 0.71 -0.75 4.49 4.62 2h5fB1 SER 22 HB2 0.02 0.00 -0.03 -0.04 3.95 3.89 2h5fB1 SER 22 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2h5fB1 ILE 23 H 0.02 0.23 -0.25 -0.55 8.25 7.70 2h5fB1 ILE 23 HA -0.03 0.13 0.79 -0.75 4.18 4.32 2h5fB1 ILE 23 HB -0.13 0.10 0.02 -0.04 1.89 1.84 2h5fB1 ILE 23 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.78 2h5fB1 GLY 24 H -0.05 0.10 0.07 -0.55 8.43 8.00 2h5fB1 GLY 24 HA2 -0.33 0.13 0.45 -0.51 4.01 3.75 2h5fB1 GLY 24 HA3 -0.51 -0.05 0.10 -0.51 4.01 3.05 2h5fB1 HIS 25 H -0.68 0.57 0.19 -0.55 8.41 7.94 2h5fB1 HIS 25 HA -0.20 0.11 0.76 -0.75 4.63 4.54 2h5fB1 HIS 25 HB2 -0.16 0.03 0.00 -0.04 3.26 3.09 2h5fB1 HIS 25 HB3 -0.09 0.03 0.09 -0.04 3.20 3.18 2h5fB1 HIS 25 HD2 -0.11 -0.01 -0.17 -0.04 6.97 6.64 2h5fB1 HIS 25 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 2h5fB1 ARG 26 H 0.13 0.10 0.14 -0.55 8.46 8.27 2h5fB1 ARG 26 HA 0.28 0.08 0.63 -0.75 4.34 4.58 2h5fB1 ARG 26 HB2 0.01 -0.05 0.09 -0.04 1.90 1.90 2h5fB1 ARG 26 HB3 -0.14 0.18 0.03 -0.04 1.80 1.82 2h5fB1 ARG 26 HG2 0.33 0.04 0.03 -0.04 1.67 2.03 2h5fB1 ARG 26 HG3 0.27 -0.09 0.07 -0.04 1.67 1.88 2h5fB1 ARG 26 HD2 -0.16 0.06 0.00 -0.04 3.22 3.08 2h5fB1 ARG 26 HD3 0.09 -0.01 0.00 -0.04 3.22 3.27 2h5fB1 CYS 27 H 0.18 0.77 0.27 -0.55 8.50 9.18 2h5fB1 CYS 27 HA 0.01 0.11 0.82 -0.75 4.58 4.77 2h5fB1 CYS 27 HB2 0.14 -0.05 0.10 -0.04 2.97 3.12 2h5fB1 CYS 27 HB3 0.13 -0.10 0.10 -0.04 2.97 3.06 2h5fB1 LEU 28 H -0.11 0.04 0.09 -0.55 8.37 7.85 2h5fB1 LEU 28 HA -0.15 0.12 0.45 -0.75 4.35 4.03 2h5fB1 LEU 28 HB2 -0.62 -0.09 0.12 -0.04 1.64 1.02 2h5fB1 LEU 28 HB3 -0.64 0.12 -0.04 -0.04 1.64 1.04 2h5fB1 LEU 28 HG -0.16 0.04 0.07 -0.04 1.64 1.54 2h5fB1 LEU 28 HD13 -0.10 0.01 0.00 -0.04 0.93 0.80 2h5fB1 LEU 28 HD23 -0.17 -0.01 0.02 -0.04 0.89 0.69 2h5fB1 PRO 29 HA -0.10 0.26 0.53 -0.51 4.44 4.62 2h5fB1 PRO 29 HB2 0.08 -0.03 0.05 -0.04 2.28 2.34 2h5fB1 PRO 29 HB3 -0.20 0.05 0.05 -0.04 2.02 1.88 2h5fB1 PRO 29 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 2h5fB1 PRO 29 HG3 -0.07 0.09 0.06 -0.04 2.03 2.08 2h5fB1 PRO 29 HD2 -0.08 0.04 0.20 -0.04 3.68 3.80 2h5fB1 PRO 29 HD3 -0.10 0.15 0.18 -0.04 3.65 3.84 2h5fB1 TYR 30 H -0.34 0.90 0.28 -0.55 8.29 8.57 2h5fB1 TYR 30 HA 0.09 -0.00 0.24 -0.75 4.56 4.13 2h5fB1 TYR 30 HB2 0.15 0.16 0.12 -0.04 3.06 3.45 2h5fB1 TYR 30 HB3 0.09 -0.06 0.16 -0.04 2.98 3.12 2h5fB1 TYR 30 HD2 0.06 0.05 -0.16 -0.04 7.15 7.05 2h5fB1 TYR 30 HE2 0.03 -0.01 -0.01 -0.04 6.85 6.83 2h5fB1 HIS 31 H 0.24 0.58 -0.60 -0.55 8.41 8.09 2h5fB1 HIS 31 HA 0.09 0.13 0.28 -0.75 4.63 4.37 2h5fB1 HIS 31 HB2 0.07 0.13 0.06 -0.04 3.26 3.48 2h5fB1 HIS 31 HB3 0.08 -0.09 -0.14 -0.04 3.20 3.00 2h5fB1 HIS 31 HD2 0.07 0.07 -0.17 -0.04 6.97 6.89 2h5fB1 HIS 31 HE1 0.07 0.04 -0.05 -0.04 7.75 7.77 2h5fB1 MET 32 H 0.11 0.43 0.06 -0.55 8.47 8.53 2h5fB1 MET 32 HA 0.08 0.04 0.57 -0.75 4.52 4.46 2h5fB1 MET 32 HB2 0.06 0.08 -0.04 -0.04 2.15 2.21 2h5fB1 MET 32 HB3 0.05 -0.05 0.04 -0.04 2.03 2.02 2h5fB1 MET 32 HG2 0.11 0.25 -0.16 -0.04 2.63 2.79 2h5fB1 MET 32 HG3 0.07 0.01 -0.08 -0.04 2.56 2.52 2h5fB1 MET 32 HE3 -0.02 0.01 -0.16 -0.04 2.10 1.89 2h5fB1 THR 33 H 0.07 0.39 0.02 -0.55 8.28 8.22 2h5fB1 THR 33 HA 0.06 0.23 1.15 -0.75 4.39 5.07 2h5fB1 THR 33 HB 0.04 0.01 -0.04 -0.04 4.32 4.29 2h5fB1 THR 33 HG23 0.06 0.05 -0.11 -0.04 1.22 1.18 2h5fB1 CYS 34 H 0.05 0.40 0.31 -0.55 8.50 8.72 2h5fB1 CYS 34 HA 0.06 0.32 1.02 -0.75 4.58 5.23 2h5fB1 CYS 34 HB2 -0.00 -0.07 -0.02 -0.04 2.97 2.84 2h5fB1 CYS 34 HB3 -0.06 0.04 0.15 -0.04 2.97 3.06 2h5fB1 TYR 35 H -0.18 0.59 0.40 -0.55 8.29 8.56 2h5fB1 TYR 35 HA -0.00 0.33 0.92 -0.75 4.56 5.06 2h5fB1 TYR 35 HB2 0.02 0.00 -0.10 -0.04 3.06 2.94 2h5fB1 TYR 35 HB3 0.01 -0.01 -0.38 -0.04 2.98 2.56 2h5fB1 TYR 35 HD2 0.01 0.03 -0.48 -0.04 7.15 6.67 2h5fB1 TYR 35 HE2 0.02 0.04 -0.25 -0.04 6.85 6.62 2h5fB1 THR 36 H 0.14 0.48 0.33 -0.55 8.28 8.68 2h5fB1 THR 36 HA -0.21 0.32 1.08 -0.75 4.39 4.83 2h5fB1 THR 36 HB -0.37 0.05 0.14 -0.04 4.32 4.09 2h5fB1 THR 36 HG23 -0.21 0.04 -0.14 -0.04 1.22 0.86 2h5fB1 LEU 37 H 0.08 0.71 0.37 -0.55 8.37 8.98 2h5fB1 LEU 37 HA 0.20 0.31 1.11 -0.75 4.35 5.21 2h5fB1 LEU 37 HB2 0.27 -0.00 0.03 -0.04 1.64 1.89 2h5fB1 LEU 37 HB3 0.20 -0.08 0.19 -0.04 1.64 1.91 2h5fB1 LEU 37 HG 0.12 0.03 -0.29 -0.04 1.64 1.46 2h5fB1 LEU 37 HD13 0.10 0.05 -0.05 -0.04 0.93 1.00 2h5fB1 LEU 37 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.86 2h5fB1 TYR 38 H 0.36 0.82 0.37 -0.55 8.29 9.29 2h5fB1 TYR 38 HA 0.14 0.13 0.82 -0.75 4.56 4.90 2h5fB1 TYR 38 HB2 0.08 -0.03 0.01 -0.04 3.06 3.08 2h5fB1 TYR 38 HB3 0.09 -0.02 -0.28 -0.04 2.98 2.73 2h5fB1 TYR 38 HD2 0.13 0.05 -0.36 -0.04 7.15 6.93 2h5fB1 TYR 38 HE2 0.11 -0.01 -0.09 -0.04 6.85 6.83 2h5fB1 LYS 39 H 0.14 0.69 0.27 -0.55 8.42 8.96 2h5fB1 LYS 39 HA 0.08 0.22 0.84 -0.75 4.32 4.71 2h5fB1 LYS 39 HB2 0.03 -0.01 0.06 -0.04 1.87 1.91 2h5fB1 LYS 39 HB3 0.03 0.10 0.04 -0.04 1.79 1.92 2h5fB1 LYS 39 HG2 0.06 0.06 -0.05 -0.04 1.46 1.49 2h5fB1 LYS 39 HG3 0.07 -0.12 -0.41 -0.04 1.46 0.95 2h5fB1 LYS 39 HD2 0.01 -0.03 -0.05 -0.04 1.69 1.58 2h5fB1 LYS 39 HD3 0.02 0.05 -0.03 -0.04 1.68 1.67 2h5fB1 LYS 39 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 2h5fB1 LYS 39 HE3 0.05 -0.05 -0.10 -0.04 2.99 2.85 2h5fB1 PRO 40 HA 0.04 0.17 0.14 -0.51 4.44 4.27 2h5fB1 PRO 40 HB2 0.02 0.01 -0.05 -0.04 2.28 2.22 2h5fB1 PRO 40 HB3 0.03 0.12 0.04 -0.04 2.02 2.16 2h5fB1 PRO 40 HG2 0.02 -0.02 0.09 -0.04 2.03 2.07 2h5fB1 PRO 40 HG3 0.02 0.04 0.08 -0.04 2.03 2.13 2h5fB1 PRO 40 HD2 0.04 0.01 0.21 -0.04 3.68 3.90 2h5fB1 PRO 40 HD3 0.05 0.46 0.20 -0.04 3.65 4.32 2h5fB1 ASP 41 H 0.02 0.47 0.12 -0.55 8.40 8.46 2h5fB1 ASP 41 HA -0.00 0.26 0.73 -0.75 4.63 4.86 2h5fB1 ASP 41 HB2 -0.00 -0.09 0.23 -0.04 2.71 2.80 2h5fB1 ASP 41 HB3 0.01 0.14 0.11 -0.04 2.70 2.92 2h5fB1 GLU 42 H -0.00 0.17 0.16 -0.55 8.60 8.38 2h5fB1 GLU 42 HA -0.00 0.14 0.38 -0.75 4.29 4.05 2h5fB1 GLU 42 HB2 -0.00 0.04 0.14 -0.04 2.09 2.23 2h5fB1 GLU 42 HB3 -0.00 -0.05 0.15 -0.04 1.99 2.04 2h5fB1 GLU 42 HG2 0.00 0.02 -0.24 -0.04 2.34 2.08 2h5fB1 GLU 42 HG3 -0.00 0.03 0.05 -0.04 2.34 2.38 2h5fB1 ASN 43 H 0.01 -0.03 -0.28 -0.55 8.53 7.68 2h5fB1 ASN 43 HA 0.00 0.27 0.77 -0.75 4.76 5.05 2h5fB1 ASN 43 HB2 0.01 -0.08 0.05 -0.04 2.88 2.82 2h5fB1 ASN 43 HB3 0.01 0.06 0.15 -0.04 2.79 2.96 2h5fB1 ASN 43 HD21 0.00 0.01 -0.04 -0.04 7.03 6.96 2h5fB1 ASN 43 HD22 0.00 0.04 0.01 -0.04 7.74 7.75 2h5fB1 GLY 44 H 0.01 0.55 -0.46 -0.55 8.43 7.98 2h5fB1 GLY 44 HA2 0.01 0.12 0.25 -0.51 4.01 3.88 2h5fB1 GLY 44 HA3 0.01 0.14 0.62 -0.51 4.01 4.27 2h5fB1 GLU 45 H 0.01 -0.09 -0.38 -0.55 8.60 7.60 2h5fB1 GLU 45 HA 0.02 0.15 0.45 -0.75 4.29 4.15 2h5fB1 GLU 45 HB2 0.02 -0.11 -0.01 -0.04 2.09 1.96 2h5fB1 GLU 45 HB3 0.03 0.09 -0.07 -0.04 1.99 1.99 2h5fB1 GLU 45 HG2 0.01 0.07 -0.06 -0.04 2.34 2.32 2h5fB1 GLU 45 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.19 2h5fB1 MET 46 H 0.02 0.13 0.10 -0.55 8.47 8.18 2h5fB1 MET 46 HA 0.09 0.13 0.24 -0.75 4.52 4.22 2h5fB1 MET 46 HB2 -0.03 -0.04 0.11 -0.04 2.15 2.16 2h5fB1 MET 46 HB3 0.04 -0.03 -0.16 -0.04 2.03 1.84 2h5fB1 MET 46 HG2 0.00 -0.01 0.01 -0.04 2.63 2.59 2h5fB1 MET 46 HG3 -0.02 -0.01 -0.09 -0.04 2.56 2.40 2h5fB1 MET 46 HE3 0.10 -0.05 -0.42 -0.04 2.10 1.69 2h5fB1 LYS 47 H 0.14 0.62 0.22 -0.55 8.42 8.84 2h5fB1 LYS 47 HA 0.28 0.07 0.79 -0.75 4.32 4.70 2h5fB1 LYS 47 HB2 0.01 0.01 0.08 -0.04 1.87 1.92 2h5fB1 LYS 47 HB3 0.06 -0.05 -0.12 -0.04 1.79 1.64 2h5fB1 LYS 47 HG2 0.02 0.18 0.11 -0.04 1.46 1.72 2h5fB1 LYS 47 HG3 -0.06 0.06 -0.07 -0.04 1.46 1.35 2h5fB1 LYS 47 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 2h5fB1 LYS 47 HD3 -0.02 -0.13 0.03 -0.04 1.68 1.52 2h5fB1 LYS 47 HE2 -0.07 -0.06 0.01 -0.04 2.99 2.83 2h5fB1 LYS 47 HE3 -0.10 0.03 -0.02 -0.04 2.99 2.86 2h5fB1 TRP 48 H 0.42 0.10 0.12 -0.55 7.97 8.07 2h5fB1 TRP 48 HA -0.41 0.10 0.54 -0.75 4.62 4.09 2h5fB1 TRP 48 HB2 -0.50 0.05 0.04 -0.04 3.23 2.78 2h5fB1 TRP 48 HB3 -0.51 -0.03 0.06 -0.04 3.23 2.71 2h5fB1 TRP 48 HD1 0.02 -0.04 0.06 -0.04 7.22 7.22 2h5fB1 TRP 48 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 2h5fB1 TRP 48 HE3 -0.15 -0.04 -0.38 -0.04 7.59 6.97 2h5fB1 TRP 48 HZ2 -0.02 -0.00 -0.05 -0.04 7.44 7.33 2h5fB1 TRP 48 HZ3 -0.07 0.00 -0.35 -0.04 7.13 6.67 2h5fB1 TRP 48 HH2 -0.03 0.02 -0.15 -0.04 7.19 6.99 2h5fB1 ALA 49 H 0.08 0.59 0.53 -0.55 8.40 9.05 2h5fB1 ALA 49 HA -0.34 0.11 0.96 -0.75 4.34 4.32 2h5fB1 ALA 49 HB3 -0.03 0.02 0.06 -0.04 1.41 1.41 2h5fB1 VAL 50 H 0.19 0.34 0.41 -0.55 8.24 8.63 2h5fB1 VAL 50 HA 0.16 0.24 1.08 -0.75 4.13 4.85 2h5fB1 VAL 50 HB 0.17 -0.08 0.06 -0.04 2.12 2.23 2h5fB1 VAL 50 HG13 0.10 0.02 -0.10 -0.04 0.97 0.95 2h5fB1 VAL 50 HG23 0.07 -0.02 -0.16 -0.04 0.95 0.80 2h5fB1 LYS 51 H 0.05 0.70 0.38 -0.55 8.42 9.00 2h5fB1 LYS 51 HA -0.46 0.29 1.03 -0.75 4.32 4.42 2h5fB1 LYS 51 HB2 -0.12 -0.08 0.03 -0.04 1.87 1.65 2h5fB1 LYS 51 HB3 -0.28 0.09 0.04 -0.04 1.79 1.60 2h5fB1 LYS 51 HG2 -0.43 0.02 0.14 -0.04 1.46 1.16 2h5fB1 LYS 51 HG3 -0.33 -0.15 -0.32 -0.04 1.46 0.61 2h5fB1 LYS 51 HD2 -0.79 -0.05 -0.05 -0.04 1.69 0.76 2h5fB1 LYS 51 HD3 -0.51 0.18 0.06 -0.04 1.68 1.37 2h5fB1 LYS 51 HE2 -0.97 -0.11 -0.03 -0.04 2.99 1.85 2h5fB1 LYS 51 HE3 -3.04 -0.13 -0.07 -0.04 2.99 -0.29 2h5fB1 GLY 52 H -0.95 0.45 0.38 -0.55 8.43 7.76 2h5fB1 GLY 52 HA2 -0.14 0.15 0.59 -0.51 4.01 4.10 2h5fB1 GLY 52 HA3 -0.12 0.00 0.44 -0.51 4.01 3.83 2h5fB1 CYS 53 H 0.15 0.18 0.19 -0.55 8.50 8.47 2h5fB1 CYS 53 HA 0.19 0.37 1.07 -0.75 4.58 5.46 2h5fB1 CYS 53 HB2 0.23 -0.05 -0.17 -0.04 2.97 2.94 2h5fB1 CYS 53 HB3 0.13 0.05 -0.11 -0.04 2.97 3.00 2h5fB1 ALA 54 H 0.10 0.48 0.19 -0.55 8.40 8.62 2h5fB1 ALA 54 HA -0.29 0.06 0.53 -0.75 4.34 3.89 2h5fB1 ALA 54 HB3 -0.10 0.03 -0.19 -0.04 1.41 1.11 2h5fB1 ARG 55 H -0.65 0.15 0.11 -0.55 8.46 7.52 2h5fB1 ARG 55 HA -0.06 0.24 0.74 -0.75 4.34 4.51 2h5fB1 ARG 55 HB2 -0.14 0.03 0.03 -0.04 1.90 1.78 2h5fB1 ARG 55 HB3 -0.15 -0.06 0.13 -0.04 1.80 1.67 2h5fB1 ARG 55 HG2 -0.01 -0.02 -0.16 -0.04 1.67 1.44 2h5fB1 ARG 55 HG3 0.07 0.10 0.07 -0.04 1.67 1.87 2h5fB1 ARG 55 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.13 2h5fB1 ARG 55 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2h5fB1 MET 56 H -0.13 0.08 -0.01 -0.55 8.47 7.87 2h5fB1 MET 56 HA -0.03 0.16 0.78 -0.75 4.52 4.68 2h5fB1 MET 56 HB2 -0.06 -0.04 0.02 -0.04 2.15 2.03 2h5fB1 MET 56 HB3 -0.04 0.10 -0.06 -0.04 2.03 1.99 2h5fB1 MET 56 HG2 -0.03 0.02 -0.04 -0.04 2.63 2.54 2h5fB1 MET 56 HG3 -0.02 0.06 -0.09 -0.04 2.56 2.47 2h5fB1 MET 56 HE3 -0.02 0.01 -0.03 -0.04 2.10 2.02 2h5fB1 CYS 57 H -0.02 0.12 0.01 -0.55 8.50 8.05 2h5fB1 CYS 57 HA -0.04 0.06 0.26 -0.75 4.58 4.10 2h5fB1 CYS 57 HB2 0.00 -0.02 0.04 -0.04 2.97 2.95 2h5fB1 CYS 57 HB3 -0.01 -0.03 0.02 -0.04 2.97 2.91 2h5fB1 PRO 58 HA -0.12 0.02 0.39 -0.51 4.44 4.21 2h5fB1 PRO 58 HB2 -0.32 -0.04 -0.12 -0.04 2.28 1.76 2h5fB1 PRO 58 HB3 -0.26 0.03 -0.02 -0.04 2.02 1.73 2h5fB1 PRO 58 HG2 -1.11 -0.00 -0.11 -0.04 2.03 0.76 2h5fB1 PRO 58 HG3 -0.34 0.08 -0.02 -0.04 2.03 1.71 2h5fB1 PRO 58 HD2 -0.25 0.03 -0.01 -0.04 3.68 3.42 2h5fB1 PRO 58 HD3 -0.18 0.11 0.02 -0.04 3.65 3.55 2h5fB1 THR 59 H -0.06 0.11 0.10 -0.55 8.28 7.88 2h5fB1 THR 59 HA -0.02 0.11 0.71 -0.75 4.39 4.43 2h5fB1 THR 59 HB -0.02 -0.04 0.05 -0.04 4.32 4.27 2h5fB1 THR 59 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.11 2h5fB1 ALA 60 H 0.00 0.12 0.07 -0.55 8.40 8.05 2h5fB1 ALA 60 HA 0.01 0.03 0.34 -0.75 4.34 3.97 2h5fB1 ALA 60 HB3 0.04 -0.01 -0.18 -0.04 1.41 1.23 2h5fB1 LYS 61 H 0.02 0.05 0.10 -0.55 8.42 8.04 2h5fB1 LYS 61 HA 0.01 0.06 0.41 -0.75 4.32 4.05 2h5fB1 LYS 61 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 2h5fB1 LYS 61 HB3 0.01 0.10 0.10 -0.04 1.79 1.96 2h5fB1 LYS 61 HG2 0.01 0.01 0.06 -0.04 1.46 1.49 2h5fB1 LYS 61 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2h5fB1 LYS 61 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 2h5fB1 LYS 61 HD3 0.01 0.02 0.03 -0.04 1.68 1.70 2h5fB1 LYS 61 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 2h5fB1 LYS 61 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2h5fB1 SER 62 H 0.01 0.09 0.16 -0.55 8.46 8.17 2h5fB1 SER 62 HA 0.01 0.09 0.51 -0.75 4.49 4.35 2h5fB1 SER 62 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 2h5fB1 SER 62 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 2h5fB1 GLY 63 H 0.02 0.15 0.15 -0.55 8.43 8.20 2h5fB1 GLY 63 HA2 0.02 -0.01 0.37 -0.51 4.01 3.87 2h5fB1 GLY 63 HA3 0.02 0.12 0.60 -0.51 4.01 4.23 2h5fB1 GLU 64 H 0.03 0.35 -0.64 -0.55 8.60 7.80 2h5fB1 GLU 64 HA 0.07 0.23 0.78 -0.75 4.29 4.62 2h5fB1 GLU 64 HB2 0.04 0.16 -0.04 -0.04 2.09 2.22 2h5fB1 GLU 64 HB3 0.07 -0.07 0.03 -0.04 1.99 1.98 2h5fB1 GLU 64 HG2 0.06 0.10 0.06 -0.04 2.34 2.52 2h5fB1 GLU 64 HG3 0.04 0.03 -0.12 -0.04 2.34 2.24 2h5fB1 ARG 65 H 0.15 0.52 0.33 -0.55 8.46 8.91 2h5fB1 ARG 65 HA 0.08 0.17 0.79 -0.75 4.34 4.62 2h5fB1 ARG 65 HB2 0.04 0.08 -0.26 -0.04 1.90 1.72 2h5fB1 ARG 65 HB3 0.13 -0.10 -0.01 -0.04 1.80 1.78 2h5fB1 ARG 65 HG2 0.05 0.01 -0.18 -0.04 1.67 1.51 2h5fB1 ARG 65 HG3 0.01 0.04 0.07 -0.04 1.67 1.76 2h5fB1 ARG 65 HD2 -0.08 0.02 -0.06 -0.04 3.22 3.06 2h5fB1 ARG 65 HD3 -0.24 -0.05 -0.11 -0.04 3.22 2.79 2h5fB1 VAL 66 H 0.10 0.28 0.20 -0.55 8.24 8.27 2h5fB1 VAL 66 HA 0.26 0.33 1.13 -0.75 4.13 5.09 2h5fB1 VAL 66 HB 0.10 -0.03 -0.14 -0.04 2.12 2.01 2h5fB1 VAL 66 HG13 0.03 0.05 -0.05 -0.04 0.97 0.96 2h5fB1 VAL 66 HG23 0.08 -0.01 -0.25 -0.04 0.95 0.73 2h5fB1 LYS 67 H 0.25 0.56 0.31 -0.55 8.42 8.99 2h5fB1 LYS 67 HA 0.10 0.14 0.89 -0.75 4.32 4.69 2h5fB1 LYS 67 HB2 0.25 -0.03 0.19 -0.04 1.87 2.24 2h5fB1 LYS 67 HB3 0.12 0.04 0.00 -0.04 1.79 1.91 2h5fB1 LYS 67 HG2 0.07 0.08 -0.04 -0.04 1.46 1.53 2h5fB1 LYS 67 HG3 0.21 -0.07 -0.35 -0.04 1.46 1.21 2h5fB1 LYS 67 HD2 -0.08 0.00 -0.08 -0.04 1.69 1.49 2h5fB1 LYS 67 HD3 0.28 -0.03 -0.07 -0.04 1.68 1.82 2h5fB1 LYS 67 HE2 0.08 0.02 -0.05 -0.04 2.99 3.00 2h5fB1 LYS 67 HE3 0.03 0.03 -0.02 -0.04 2.99 2.98 2h5fB1 CYS 68 H 0.07 0.19 0.16 -0.55 8.50 8.37 2h5fB1 CYS 68 HA 0.11 0.34 1.09 -0.75 4.58 5.37 2h5fB1 CYS 68 HB2 0.04 -0.04 0.04 -0.04 2.97 2.96 2h5fB1 CYS 68 HB3 0.06 0.04 0.03 -0.04 2.97 3.06 2h5fB1 CYS 69 H 0.06 0.70 0.35 -0.55 8.50 9.06 2h5fB1 CYS 69 HA 0.03 0.11 0.59 -0.75 4.58 4.55 2h5fB1 CYS 69 HB2 0.01 0.01 0.04 -0.04 2.97 3.00 2h5fB1 CYS 69 HB3 0.02 0.08 -0.29 -0.04 2.97 2.74 2h5fB1 THR 70 H 0.02 0.30 0.23 -0.55 8.28 8.27 2h5fB1 THR 70 HA 0.03 0.17 1.01 -0.75 4.39 4.85 2h5fB1 THR 70 HB 0.02 -0.01 0.13 -0.04 4.32 4.41 2h5fB1 THR 70 HG23 0.02 0.03 0.02 -0.04 1.22 1.26 2h5fB1 GLY 71 H 0.03 0.19 0.15 -0.55 8.43 8.26 2h5fB1 GLY 71 HA2 0.02 0.01 0.42 -0.51 4.01 3.95 2h5fB1 GLY 71 HA3 0.02 0.21 0.73 -0.51 4.01 4.46 2h5fB1 ALA 72 H 0.03 0.15 0.15 -0.55 8.40 8.19 2h5fB1 ALA 72 HA 0.16 0.10 0.51 -0.75 4.34 4.36 2h5fB1 ALA 72 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 2h5fB1 SER 73 H 0.21 0.72 0.30 -0.55 8.46 9.15 2h5fB1 SER 73 HA -0.00 -0.11 0.38 -0.75 4.49 4.00 2h5fB1 SER 73 HB2 0.11 0.16 -0.22 -0.04 3.95 3.96 2h5fB1 SER 73 HB3 0.02 -0.05 0.15 -0.04 3.93 4.01 2h5fB1 CYS 74 H 0.02 0.64 -0.32 -0.55 8.50 8.30 2h5fB1 CYS 74 HA -0.01 0.09 0.37 -0.75 4.58 4.29 2h5fB1 CYS 74 HB2 -0.00 -0.04 -0.03 -0.04 2.97 2.86 2h5fB1 CYS 74 HB3 0.01 0.03 -0.20 -0.04 2.97 2.76 2h5fB1 ASN 75 H -0.06 0.02 -0.49 -0.55 8.53 7.46 2h5fB1 ASN 75 HA -0.11 0.18 0.66 -0.75 4.76 4.74 2h5fB1 ASN 75 HB2 -0.21 0.07 -0.01 -0.04 2.88 2.68 2h5fB1 ASN 75 HB3 -0.10 -0.02 -0.18 -0.04 2.79 2.45 2h5fB1 ASN 75 HD21 -0.20 0.31 0.14 -0.04 7.03 7.23 2h5fB1 ASN 75 HD22 -0.30 0.22 0.20 -0.04 7.74 7.82 2h5fB1 SER 76 H -0.08 0.37 -0.48 -0.55 8.46 7.72 2h5fB1 SER 76 HA -0.16 0.14 0.41 -0.75 4.49 4.13 2h5fB1 SER 76 HB2 -0.06 -0.13 0.12 -0.04 3.95 3.84 2h5fB1 SER 76 HB3 -0.07 -0.02 -0.05 -0.04 3.93 3.75 2h5fB1 ASP 77 H -0.08 0.12 -0.11 -0.55 8.40 7.77 2h5fB1 ASP 77 HA -0.16 0.12 0.05 -0.75 4.63 3.89 2h5fB1 ASP 77 HB2 -0.09 -0.03 -0.45 -0.04 2.71 2.10 2h5fB1 ASP 77 HB3 -0.05 -0.05 -0.00 -0.04 2.70 2.56