============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 10 1.040 13.334 30.850 13.896 -99.200 -91.000 TRP6 10 1.020 14.567 30.032 15.757 -99.200 -91.000 TYR 19 0.840 18.607 24.348 22.224 -99.200 -91.000 TRP 31 1.040 23.412 31.960 11.470 -99.200 -91.000 TRP6 31 1.020 25.629 32.735 11.222 -99.200 -91.000 TRP 36 1.040 27.377 29.822 14.509 -99.200 -91.000 TRP6 36 1.020 25.456 28.498 14.941 -99.200 -91.000 TYR 37 0.840 22.935 34.911 19.845 -99.200 -91.000 PHE 41 1.000 17.787 25.124 27.819 -99.200 -91.000 TRP 53 1.040 4.896 26.244 17.823 -99.200 -91.000 TRP6 53 1.020 5.719 24.996 19.667 -99.200 -91.000 HIS 60 0.900 5.384 30.587 20.064 -99.200 -91.000 TYR 64 0.840 10.142 18.238 24.830 -99.200 -91.000 TRP 74 1.040 14.261 23.256 30.996 -99.200 -91.000 TRP6 74 1.020 14.152 24.795 32.793 -99.200 -91.000 TRP 76 1.040 12.064 31.983 23.185 -99.200 -91.000 TRP6 76 1.020 13.391 33.336 24.568 -99.200 -91.000 TRP 81 1.040 15.234 29.609 27.226 -99.200 -91.000 TRP6 81 1.020 14.466 27.955 25.744 -99.200 -91.000 TYR 86 0.840 7.073 16.093 28.757 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bs6B1 SER 1 HA -0.00 -0.06 0.23 -0.75 4.49 3.90 2bs6B1 SER 1 HB2 -0.00 0.00 0.01 -0.04 3.95 3.92 2bs6B1 SER 1 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.93 2bs6B1 SER 2 H -0.00 0.24 0.20 -0.55 8.46 8.35 2bs6B1 SER 2 HA -0.01 0.10 0.70 -0.75 4.49 4.53 2bs6B1 SER 2 HB2 -0.01 -0.07 0.18 -0.04 3.95 4.01 2bs6B1 SER 2 HB3 -0.01 0.01 -0.19 -0.04 3.93 3.70 2bs6B1 VAL 3 H -0.02 0.06 0.16 -0.55 8.24 7.90 2bs6B1 VAL 3 HA -0.00 0.16 0.71 -0.75 4.13 4.24 2bs6B1 VAL 3 HB -0.01 0.08 0.09 -0.04 2.12 2.23 2bs6B1 VAL 3 HG13 -0.02 -0.03 0.07 -0.04 0.97 0.96 2bs6B1 VAL 3 HG23 -0.03 -0.02 -0.10 -0.04 0.95 0.77 2bs6B1 GLN 4 H 0.00 0.48 0.33 -0.55 8.47 8.74 2bs6B1 GLN 4 HA 0.00 0.13 0.90 -0.75 4.36 4.63 2bs6B1 GLN 4 HB2 0.01 0.09 0.01 -0.04 2.15 2.22 2bs6B1 GLN 4 HB3 0.02 -0.05 0.22 -0.04 2.02 2.17 2bs6B1 GLN 4 HG2 0.02 0.03 0.14 -0.04 2.40 2.55 2bs6B1 GLN 4 HG3 0.02 -0.01 0.09 -0.04 2.39 2.45 2bs6B1 GLN 4 HE21 0.04 0.47 0.03 -0.04 6.97 7.47 2bs6B1 GLN 4 HE22 0.03 0.11 0.04 -0.04 7.69 7.82 2bs6B1 THR 5 H 0.01 0.17 0.20 -0.55 8.28 8.10 2bs6B1 THR 5 HA 0.03 0.38 1.39 -0.75 4.39 5.44 2bs6B1 THR 5 HB -0.01 0.04 0.08 -0.04 4.32 4.39 2bs6B1 THR 5 HG23 -0.04 -0.02 -0.17 -0.04 1.22 0.95 2bs6B1 ALA 6 H 0.09 0.58 0.41 -0.55 8.40 8.93 2bs6B1 ALA 6 HA 0.07 0.15 0.81 -0.75 4.34 4.61 2bs6B1 ALA 6 HB3 0.09 0.05 -0.10 -0.04 1.41 1.40 2bs6B1 ALA 7 H 0.10 0.26 0.24 -0.55 8.40 8.45 2bs6B1 ALA 7 HA 0.16 0.32 1.18 -0.75 4.34 5.25 2bs6B1 ALA 7 HB3 0.07 -0.00 -0.03 -0.04 1.41 1.41 2bs6B1 THR 8 H 0.20 0.64 0.40 -0.55 8.28 8.97 2bs6B1 THR 8 HA 0.17 0.15 0.61 -0.75 4.39 4.56 2bs6B1 THR 8 HB 0.22 0.04 -0.25 -0.04 4.32 4.29 2bs6B1 THR 8 HG23 0.41 -0.00 -0.20 -0.04 1.22 1.39 2bs6B1 SER 9 H 0.23 0.33 0.23 -0.55 8.46 8.70 2bs6B1 SER 9 HA -0.08 0.22 0.76 -0.75 4.49 4.64 2bs6B1 SER 9 HB2 -0.07 0.10 0.11 -0.04 3.95 4.05 2bs6B1 SER 9 HB3 -0.00 -0.03 -0.06 -0.04 3.93 3.80 2bs6B1 TRP 10 H -0.38 0.56 0.32 -0.55 7.97 7.92 2bs6B1 TRP 10 HA 0.05 0.14 0.60 -0.75 4.62 4.66 2bs6B1 TRP 10 HB2 0.04 -0.04 0.04 -0.04 3.23 3.22 2bs6B1 TRP 10 HB3 0.04 0.08 -0.17 -0.04 3.23 3.14 2bs6B1 TRP 10 HD1 0.01 0.01 -0.23 -0.04 7.22 6.97 2bs6B1 TRP 10 HE1 -0.02 0.04 -0.05 -0.04 10.20 10.13 2bs6B1 TRP 10 HE3 0.03 -0.02 -0.49 -0.04 7.59 7.07 2bs6B1 TRP 10 HZ2 -0.07 0.02 -0.09 -0.04 7.44 7.26 2bs6B1 TRP 10 HZ3 0.02 -0.00 -0.31 -0.04 7.13 6.80 2bs6B1 TRP 10 HH2 -0.10 -0.00 -0.21 -0.04 7.19 6.84 2bs6B1 GLY 11 H 0.26 0.12 0.14 -0.55 8.43 8.41 2bs6B1 GLY 11 HA2 0.13 0.07 0.34 -0.51 4.01 4.04 2bs6B1 GLY 11 HA3 0.12 0.02 0.56 -0.51 4.01 4.19 2bs6B1 THR 12 H 0.04 0.09 0.18 -0.55 8.28 8.04 2bs6B1 THR 12 HA 0.02 0.26 0.85 -0.75 4.39 4.76 2bs6B1 THR 12 HB 0.02 0.06 0.10 -0.04 4.32 4.46 2bs6B1 THR 12 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.10 2bs6B1 VAL 13 H -0.02 -0.04 0.05 -0.55 8.24 7.68 2bs6B1 VAL 13 HA 0.01 0.07 0.41 -0.75 4.13 3.85 2bs6B1 VAL 13 HB -0.08 -0.10 -0.17 -0.04 2.12 1.73 2bs6B1 VAL 13 HG13 -0.03 0.07 -0.21 -0.04 0.97 0.76 2bs6B1 VAL 13 HG23 -0.02 -0.02 0.02 -0.04 0.95 0.89 2bs6B1 PRO 14 HA -0.09 -0.16 0.04 -0.51 4.44 3.71 2bs6B1 PRO 14 HB2 -0.17 0.14 -0.12 -0.04 2.28 2.09 2bs6B1 PRO 14 HB3 -0.06 0.08 -0.23 -0.04 2.02 1.77 2bs6B1 PRO 14 HG2 -0.08 -0.05 -0.33 -0.04 2.03 1.52 2bs6B1 PRO 14 HG3 -0.08 0.02 -0.13 -0.04 2.03 1.81 2bs6B1 PRO 14 HD2 0.06 0.01 0.21 -0.04 3.68 3.92 2bs6B1 PRO 14 HD3 -0.02 0.16 0.01 -0.04 3.65 3.76 2bs6B1 SER 15 H -0.59 0.46 0.23 -0.55 8.46 8.01 2bs6B1 SER 15 HA -0.40 0.35 0.91 -0.75 4.49 4.60 2bs6B1 SER 15 HB2 -2.32 -0.07 0.14 -0.04 3.95 1.66 2bs6B1 SER 15 HB3 -1.38 0.02 0.07 -0.04 3.93 2.59 2bs6B1 ILE 16 H -0.32 0.54 0.33 -0.55 8.25 8.26 2bs6B1 ILE 16 HA -0.21 0.28 1.04 -0.75 4.18 4.53 2bs6B1 ILE 16 HB -0.08 -0.10 0.04 -0.04 1.89 1.71 2bs6B1 ILE 16 HG12 -0.09 0.06 -0.16 -0.04 1.49 1.26 2bs6B1 ILE 16 HG13 -0.14 -0.05 -0.48 -0.04 1.21 0.50 2bs6B1 ILE 16 HG23 0.17 0.01 -0.13 -0.04 0.93 0.94 2bs6B1 ILE 16 HD13 -0.18 -0.00 -0.11 -0.04 0.88 0.55 2bs6B1 ARG 17 H 0.08 0.70 0.33 -0.55 8.46 9.02 2bs6B1 ARG 17 HA -0.02 0.27 0.94 -0.75 4.34 4.78 2bs6B1 ARG 17 HB2 0.33 -0.05 0.03 -0.04 1.90 2.17 2bs6B1 ARG 17 HB3 -0.17 0.00 -0.06 -0.04 1.80 1.53 2bs6B1 ARG 17 HG2 0.27 -0.05 -0.43 -0.04 1.67 1.42 2bs6B1 ARG 17 HG3 0.42 -0.04 -0.17 -0.04 1.67 1.85 2bs6B1 ARG 17 HD2 -0.02 -0.05 -0.10 -0.04 3.22 3.01 2bs6B1 ARG 17 HD3 -0.07 0.15 0.11 -0.04 3.22 3.37 2bs6B1 VAL 18 H -0.10 0.71 0.33 -0.55 8.24 8.63 2bs6B1 VAL 18 HA -0.02 0.27 1.14 -0.75 4.13 4.77 2bs6B1 VAL 18 HB -0.15 -0.06 0.14 -0.04 2.12 2.01 2bs6B1 VAL 18 HG13 -0.11 0.01 -0.16 -0.04 0.97 0.67 2bs6B1 VAL 18 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 2bs6B1 TYR 19 H 0.11 0.78 0.37 -0.55 8.29 9.01 2bs6B1 TYR 19 HA -0.04 0.32 0.95 -0.75 4.56 5.04 2bs6B1 TYR 19 HB2 -0.06 -0.05 0.00 -0.04 3.06 2.91 2bs6B1 TYR 19 HB3 -0.10 0.03 -0.10 -0.04 2.98 2.78 2bs6B1 TYR 19 HD2 -0.18 0.10 -0.25 -0.04 7.15 6.77 2bs6B1 TYR 19 HE2 -0.26 -0.02 -0.23 -0.04 6.85 6.31 2bs6B1 THR 20 H 0.04 0.62 0.32 -0.55 8.28 8.71 2bs6B1 THR 20 HA 0.02 0.30 1.07 -0.75 4.39 5.03 2bs6B1 THR 20 HB -0.03 -0.04 0.05 -0.04 4.32 4.26 2bs6B1 THR 20 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 2bs6B1 ALA 21 H 0.03 0.68 0.28 -0.55 8.40 8.85 2bs6B1 ALA 21 HA 0.03 0.26 0.68 -0.75 4.34 4.55 2bs6B1 ALA 21 HB3 0.03 -0.02 -0.14 -0.04 1.41 1.24 2bs6B1 ASN 22 H 0.00 0.82 0.20 -0.55 8.53 9.00 2bs6B1 ASN 22 HA -0.00 0.06 0.79 -0.75 4.76 4.85 2bs6B1 ASN 22 HB2 -0.01 -0.02 -0.18 -0.04 2.88 2.63 2bs6B1 ASN 22 HB3 -0.01 0.08 0.09 -0.04 2.79 2.91 2bs6B1 ASN 22 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 2bs6B1 ASN 22 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.62 2bs6B1 ASN 23 H -0.00 0.19 0.09 -0.55 8.53 8.26 2bs6B1 ASN 23 HA 0.00 0.03 0.35 -0.75 4.76 4.39 2bs6B1 ASN 23 HB2 -0.01 -0.02 -0.07 -0.04 2.88 2.74 2bs6B1 ASN 23 HB3 -0.01 0.13 -0.09 -0.04 2.79 2.78 2bs6B1 ASN 23 HD21 -0.00 -0.01 0.02 -0.04 7.03 7.00 2bs6B1 ASN 23 HD22 -0.01 0.01 0.02 -0.04 7.74 7.73 2bs6B1 GLY 24 H 0.01 0.07 -0.16 -0.55 8.43 7.80 2bs6B1 GLY 24 HA2 0.02 -0.05 0.04 -0.51 4.01 3.51 2bs6B1 GLY 24 HA3 0.01 0.07 0.31 -0.51 4.01 3.89 2bs6B1 LYS 25 H -0.00 0.38 -0.33 -0.55 8.42 7.92 2bs6B1 LYS 25 HA -0.03 0.05 0.93 -0.75 4.32 4.51 2bs6B1 LYS 25 HB2 -0.03 0.06 0.02 -0.04 1.87 1.88 2bs6B1 LYS 25 HB3 -0.06 -0.00 -0.08 -0.04 1.79 1.61 2bs6B1 LYS 25 HG2 -0.03 0.01 -0.21 -0.04 1.46 1.19 2bs6B1 LYS 25 HG3 -0.02 0.15 -0.26 -0.04 1.46 1.29 2bs6B1 LYS 25 HD2 -0.03 0.00 -0.04 -0.04 1.69 1.58 2bs6B1 LYS 25 HD3 -0.04 -0.02 -0.07 -0.04 1.68 1.50 2bs6B1 LYS 25 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.86 2bs6B1 LYS 25 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.94 2bs6B1 ILE 26 H -0.06 0.69 0.28 -0.55 8.25 8.61 2bs6B1 ILE 26 HA 0.04 0.40 1.07 -0.75 4.18 4.93 2bs6B1 ILE 26 HB 0.14 0.01 0.02 -0.04 1.89 2.01 2bs6B1 ILE 26 HG12 0.07 -0.05 -0.34 -0.04 1.49 1.12 2bs6B1 ILE 26 HG13 0.05 0.00 -0.33 -0.04 1.21 0.88 2bs6B1 ILE 26 HG23 0.21 -0.03 -0.31 -0.04 0.93 0.76 2bs6B1 ILE 26 HD13 0.11 0.01 -0.25 -0.04 0.88 0.71 2bs6B1 THR 27 H 0.03 0.50 0.35 -0.55 8.28 8.61 2bs6B1 THR 27 HA -0.00 0.37 0.95 -0.75 4.39 4.96 2bs6B1 THR 27 HB -0.03 -0.04 0.14 -0.04 4.32 4.35 2bs6B1 THR 27 HG23 -0.05 0.00 -0.18 -0.04 1.22 0.95 2bs6B1 GLU 28 H -0.02 0.30 0.23 -0.55 8.60 8.56 2bs6B1 GLU 28 HA -0.28 0.31 0.97 -0.75 4.29 4.54 2bs6B1 GLU 28 HB2 0.01 0.02 -0.25 -0.04 2.09 1.83 2bs6B1 GLU 28 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 2bs6B1 GLU 28 HG2 -0.24 0.03 -0.29 -0.04 2.34 1.81 2bs6B1 GLU 28 HG3 -0.87 0.03 -0.15 -0.04 2.34 1.30 2bs6B1 ARG 29 H -0.21 0.75 0.42 -0.55 8.46 8.87 2bs6B1 ARG 29 HA -0.05 0.29 1.01 -0.75 4.34 4.84 2bs6B1 ARG 29 HB2 -0.14 -0.00 0.12 -0.04 1.90 1.83 2bs6B1 ARG 29 HB3 0.07 -0.02 -0.02 -0.04 1.80 1.79 2bs6B1 ARG 29 HG2 -0.09 -0.04 -0.25 -0.04 1.67 1.25 2bs6B1 ARG 29 HG3 -0.17 -0.00 -0.08 -0.04 1.67 1.38 2bs6B1 ARG 29 HD2 0.02 0.11 -0.12 -0.04 3.22 3.19 2bs6B1 ARG 29 HD3 -0.02 -0.00 -0.10 -0.04 3.22 3.05 2bs6B1 CYS 30 H -0.05 0.52 0.37 -0.55 8.50 8.79 2bs6B1 CYS 30 HA -0.11 0.31 1.00 -0.75 4.58 5.03 2bs6B1 CYS 30 HB2 -2.07 -0.02 -0.01 -0.04 2.97 0.83 2bs6B1 CYS 30 HB3 -0.52 0.03 -0.07 -0.04 2.97 2.36 2bs6B1 TRP 31 H -0.31 0.66 0.36 -0.55 7.97 8.14 2bs6B1 TRP 31 HA -0.71 0.27 0.86 -0.75 4.62 4.28 2bs6B1 TRP 31 HB2 -2.89 0.02 -0.07 -0.04 3.23 0.25 2bs6B1 TRP 31 HB3 -1.00 -0.03 0.18 -0.04 3.23 2.33 2bs6B1 TRP 31 HD1 -0.43 0.21 -0.18 -0.04 7.22 6.79 2bs6B1 TRP 31 HE1 -0.23 0.20 -0.10 -0.04 10.20 10.03 2bs6B1 TRP 31 HE3 -1.89 0.07 -0.31 -0.04 7.59 5.41 2bs6B1 TRP 31 HZ2 -0.14 0.17 -0.09 -0.04 7.44 7.34 2bs6B1 TRP 31 HZ3 -0.15 0.01 -0.01 -0.04 7.13 6.94 2bs6B1 TRP 31 HH2 -0.09 0.10 -0.06 -0.04 7.19 7.10 2bs6B1 ASP 32 H -0.68 0.22 0.11 -0.55 8.40 7.50 2bs6B1 ASP 32 HA -0.37 0.22 0.78 -0.75 4.63 4.50 2bs6B1 ASP 32 HB2 -0.21 0.02 0.08 -0.04 2.71 2.56 2bs6B1 ASP 32 HB3 -0.16 0.02 0.20 -0.04 2.70 2.72 2bs6B1 GLY 33 H -2.23 0.02 -0.00 -0.55 8.43 5.67 2bs6B1 GLY 33 HA2 -0.25 0.10 0.23 -0.51 4.01 3.58 2bs6B1 GLY 33 HA3 -0.32 0.20 0.68 -0.51 4.01 4.05 2bs6B1 LYS 34 H -1.16 -0.03 -0.10 -0.55 8.42 6.58 2bs6B1 LYS 34 HA -0.43 0.19 0.80 -0.75 4.32 4.12 2bs6B1 LYS 34 HB2 -0.29 0.03 -0.36 -0.04 1.87 1.20 2bs6B1 LYS 34 HB3 -0.30 -0.00 0.05 -0.04 1.79 1.50 2bs6B1 LYS 34 HG2 -0.16 -0.01 0.08 -0.04 1.46 1.32 2bs6B1 LYS 34 HG3 -0.15 0.06 0.04 -0.04 1.46 1.37 2bs6B1 LYS 34 HD2 -0.13 0.01 -0.03 -0.04 1.69 1.49 2bs6B1 LYS 34 HD3 -0.13 -0.02 0.01 -0.04 1.68 1.50 2bs6B1 LYS 34 HE2 -0.07 -0.01 0.01 -0.04 2.99 2.87 2bs6B1 LYS 34 HE3 -0.07 0.02 0.00 -0.04 2.99 2.89 2bs6B1 GLY 35 H -1.84 0.04 -0.01 -0.55 8.43 6.07 2bs6B1 GLY 35 HA2 0.09 -0.01 0.38 -0.51 4.01 3.96 2bs6B1 GLY 35 HA3 -0.10 0.26 0.76 -0.51 4.01 4.41 2bs6B1 TRP 36 H 0.49 0.12 0.16 -0.55 7.97 8.19 2bs6B1 TRP 36 HA 0.16 0.43 0.87 -0.75 4.62 5.32 2bs6B1 TRP 36 HB2 0.13 -0.02 0.15 -0.04 3.23 3.45 2bs6B1 TRP 36 HB3 0.05 0.01 -0.04 -0.04 3.23 3.21 2bs6B1 TRP 36 HD1 0.19 -0.00 0.01 -0.04 7.22 7.38 2bs6B1 TRP 36 HE1 -0.39 0.03 -0.06 -0.04 10.20 9.74 2bs6B1 TRP 36 HE3 -0.04 -0.03 -0.32 -0.04 7.59 7.16 2bs6B1 TRP 36 HZ2 -0.34 0.03 -0.09 -0.04 7.44 7.00 2bs6B1 TRP 36 HZ3 -0.09 0.11 -0.35 -0.04 7.13 6.76 2bs6B1 TRP 36 HH2 -0.12 0.00 -0.16 -0.04 7.19 6.87 2bs6B1 TYR 37 H -0.07 0.55 0.41 -0.55 8.29 8.63 2bs6B1 TYR 37 HA 0.11 0.19 0.88 -0.75 4.56 4.98 2bs6B1 TYR 37 HB2 0.02 0.01 0.08 -0.04 3.06 3.14 2bs6B1 TYR 37 HB3 0.01 0.05 -0.14 -0.04 2.98 2.85 2bs6B1 TYR 37 HD2 -0.05 0.21 -0.27 -0.04 7.15 6.99 2bs6B1 TYR 37 HE2 -0.10 -0.08 -0.17 -0.04 6.85 6.45 2bs6B1 THR 38 H 0.20 0.16 0.17 -0.55 8.28 8.26 2bs6B1 THR 38 HA 0.02 0.19 0.82 -0.75 4.39 4.67 2bs6B1 THR 38 HB 0.09 -0.03 0.19 -0.04 4.32 4.52 2bs6B1 THR 38 HG23 0.03 0.04 -0.02 -0.04 1.22 1.23 2bs6B1 GLY 39 H -0.02 0.59 0.28 -0.55 8.43 8.73 2bs6B1 GLY 39 HA2 0.18 0.08 0.46 -0.51 4.01 4.22 2bs6B1 GLY 39 HA3 0.03 -0.07 0.25 -0.51 4.01 3.71 2bs6B1 ALA 40 H 0.20 0.08 0.10 -0.55 8.40 8.24 2bs6B1 ALA 40 HA 0.14 0.15 0.34 -0.75 4.34 4.22 2bs6B1 ALA 40 HB3 0.38 -0.01 0.06 -0.04 1.41 1.81 2bs6B1 PHE 41 H 0.21 -0.05 -0.34 -0.55 8.34 7.61 2bs6B1 PHE 41 HA -0.62 0.06 0.32 -0.75 4.62 3.62 2bs6B1 PHE 41 HB2 -1.00 -0.07 -0.08 -0.04 3.15 1.95 2bs6B1 PHE 41 HB3 -0.26 -0.03 -0.08 -0.04 3.06 2.64 2bs6B1 PHE 41 HD2 -1.45 -0.03 -0.35 -0.04 7.28 5.41 2bs6B1 PHE 41 HE2 -0.61 -0.01 -0.20 -0.04 7.38 6.52 2bs6B1 PHE 41 HZ -0.65 0.04 -0.18 -0.04 7.32 6.50 2bs6B1 ASN 42 H -1.04 0.16 0.04 -0.55 8.53 7.15 2bs6B1 ASN 42 HA -0.40 0.39 0.88 -0.75 4.76 4.87 2bs6B1 ASN 42 HB2 -0.19 0.07 -0.22 -0.04 2.88 2.50 2bs6B1 ASN 42 HB3 -0.27 -0.03 0.15 -0.04 2.79 2.59 2bs6B1 ASN 42 HD21 -0.08 -0.04 -0.04 -0.04 7.03 6.82 2bs6B1 ASN 42 HD22 -0.09 0.01 -0.02 -0.04 7.74 7.60 2bs6B1 GLU 43 H -0.61 0.52 0.26 -0.55 8.60 8.23 2bs6B1 GLU 43 HA -0.47 0.18 0.79 -0.75 4.29 4.04 2bs6B1 GLU 43 HB2 -1.01 -0.05 -0.09 -0.04 2.09 0.90 2bs6B1 GLU 43 HB3 -0.61 0.07 0.07 -0.04 1.99 1.49 2bs6B1 GLU 43 HG2 -2.15 -0.21 -0.48 -0.04 2.34 -0.54 2bs6B1 GLU 43 HG3 -3.42 -0.05 -0.13 -0.04 2.34 -1.30 2bs6B1 PRO 44 HA -0.03 0.16 0.68 -0.51 4.44 4.73 2bs6B1 PRO 44 HB2 0.06 -0.02 -0.04 -0.04 2.28 2.24 2bs6B1 PRO 44 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 2bs6B1 PRO 44 HG2 0.11 0.01 0.09 -0.04 2.03 2.20 2bs6B1 PRO 44 HG3 0.02 0.05 0.10 -0.04 2.03 2.15 2bs6B1 PRO 44 HD2 0.00 0.08 0.22 -0.04 3.68 3.94 2bs6B1 PRO 44 HD3 -0.11 0.15 0.22 -0.04 3.65 3.87 2bs6B1 GLY 45 H 0.02 0.64 -0.00 -0.55 8.43 8.54 2bs6B1 GLY 45 HA2 0.07 -0.00 0.15 -0.51 4.01 3.72 2bs6B1 GLY 45 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 2bs6B1 ASP 46 H 0.05 0.49 0.33 -0.55 8.40 8.73 2bs6B1 ASP 46 HA 0.03 0.03 0.87 -0.75 4.63 4.80 2bs6B1 ASP 46 HB2 0.04 0.05 0.18 -0.04 2.71 2.94 2bs6B1 ASP 46 HB3 0.03 0.02 0.14 -0.04 2.70 2.85 2bs6B1 ASN 47 H 0.06 0.31 0.15 -0.55 8.53 8.50 2bs6B1 ASN 47 HA 0.04 0.13 0.67 -0.75 4.76 4.85 2bs6B1 ASN 47 HB2 0.04 0.07 -0.12 -0.04 2.88 2.83 2bs6B1 ASN 47 HB3 0.06 -0.05 -0.00 -0.04 2.79 2.75 2bs6B1 ASN 47 HD21 0.03 0.03 -0.00 -0.04 7.03 7.05 2bs6B1 ASN 47 HD22 0.03 0.04 0.09 -0.04 7.74 7.86 2bs6B1 VAL 48 H 0.05 0.26 0.10 -0.55 8.24 8.09 2bs6B1 VAL 48 HA 0.06 0.43 0.99 -0.75 4.13 4.85 2bs6B1 VAL 48 HB 0.05 -0.00 -0.34 -0.04 2.12 1.79 2bs6B1 VAL 48 HG13 0.06 -0.02 -0.28 -0.04 0.97 0.70 2bs6B1 VAL 48 HG23 -0.08 -0.01 -0.20 -0.04 0.95 0.61 2bs6B1 SER 49 H 0.07 0.52 0.32 -0.55 8.46 8.82 2bs6B1 SER 49 HA 0.05 0.15 0.55 -0.75 4.49 4.49 2bs6B1 SER 49 HB2 0.07 0.00 0.16 -0.04 3.95 4.15 2bs6B1 SER 49 HB3 0.06 0.06 0.01 -0.04 3.93 4.02 2bs6B1 VAL 50 H 0.09 0.32 0.22 -0.55 8.24 8.32 2bs6B1 VAL 50 HA 0.02 0.32 1.02 -0.75 4.13 4.73 2bs6B1 VAL 50 HB -0.31 -0.02 -0.36 -0.04 2.12 1.39 2bs6B1 VAL 50 HG13 0.16 -0.01 -0.33 -0.04 0.97 0.75 2bs6B1 VAL 50 HG23 -0.04 0.00 -0.18 -0.04 0.95 0.70 2bs6B1 THR 51 H 0.17 0.59 0.40 -0.55 8.28 8.89 2bs6B1 THR 51 HA 0.19 0.13 0.48 -0.75 4.39 4.44 2bs6B1 THR 51 HB 0.19 0.05 0.03 -0.04 4.32 4.55 2bs6B1 THR 51 HG23 0.39 -0.00 -0.08 -0.04 1.22 1.48 2bs6B1 SER 52 H 0.25 0.34 0.28 -0.55 8.46 8.78 2bs6B1 SER 52 HA -0.04 0.21 0.85 -0.75 4.49 4.76 2bs6B1 SER 52 HB2 -0.26 0.10 0.06 -0.04 3.95 3.81 2bs6B1 SER 52 HB3 0.04 -0.05 -0.16 -0.04 3.93 3.71 2bs6B1 TRP 53 H -0.51 0.62 0.39 -0.55 7.97 7.92 2bs6B1 TRP 53 HA 0.04 0.11 0.73 -0.75 4.62 4.74 2bs6B1 TRP 53 HB2 0.02 0.06 0.11 -0.04 3.23 3.37 2bs6B1 TRP 53 HB3 0.03 0.04 -0.06 -0.04 3.23 3.19 2bs6B1 TRP 53 HD1 -0.06 0.10 -0.34 -0.04 7.22 6.88 2bs6B1 TRP 53 HE1 -0.36 0.00 -0.09 -0.04 10.20 9.71 2bs6B1 TRP 53 HE3 0.05 -0.07 -0.34 -0.04 7.59 7.19 2bs6B1 TRP 53 HZ2 -0.06 0.01 -0.08 -0.04 7.44 7.26 2bs6B1 TRP 53 HZ3 0.08 -0.01 -0.21 -0.04 7.13 6.95 2bs6B1 TRP 53 HH2 0.05 0.00 -0.16 -0.04 7.19 7.04 2bs6B1 LEU 54 H 0.18 0.15 0.17 -0.55 8.37 8.32 2bs6B1 LEU 54 HA -0.08 0.27 0.84 -0.75 4.35 4.62 2bs6B1 LEU 54 HB2 0.11 -0.06 0.11 -0.04 1.64 1.76 2bs6B1 LEU 54 HB3 0.06 0.25 -0.16 -0.04 1.64 1.74 2bs6B1 LEU 54 HG 0.02 -0.08 -0.12 -0.04 1.64 1.41 2bs6B1 LEU 54 HD13 0.19 -0.01 0.01 -0.04 0.93 1.08 2bs6B1 LEU 54 HD23 -0.10 0.01 -0.38 -0.04 0.89 0.38 2bs6B1 VAL 55 H 0.10 0.73 0.09 -0.55 8.24 8.61 2bs6B1 VAL 55 HA 0.12 0.10 0.66 -0.75 4.13 4.25 2bs6B1 VAL 55 HB 0.16 0.01 0.16 -0.04 2.12 2.41 2bs6B1 VAL 55 HG13 0.06 -0.01 -0.01 -0.04 0.97 0.97 2bs6B1 VAL 55 HG23 0.11 0.02 -0.13 -0.04 0.95 0.91 2bs6B1 GLY 56 H 0.07 0.17 -0.02 -0.55 8.43 8.11 2bs6B1 GLY 56 HA2 0.05 0.06 0.32 -0.51 4.01 3.93 2bs6B1 GLY 56 HA3 0.04 0.03 0.55 -0.51 4.01 4.12 2bs6B1 SER 57 H 0.03 0.16 0.21 -0.55 8.46 8.32 2bs6B1 SER 57 HA 0.06 0.15 0.67 -0.75 4.49 4.61 2bs6B1 SER 57 HB2 0.05 0.01 0.14 -0.04 3.95 4.11 2bs6B1 SER 57 HB3 0.04 -0.01 0.03 -0.04 3.93 3.95 2bs6B1 ALA 58 H 0.01 0.47 -0.11 -0.55 8.40 8.23 2bs6B1 ALA 58 HA -0.09 0.10 0.75 -0.75 4.34 4.35 2bs6B1 ALA 58 HB3 -0.06 0.04 0.08 -0.04 1.41 1.43 2bs6B1 ILE 59 H -0.28 0.14 0.13 -0.55 8.25 7.68 2bs6B1 ILE 59 HA -0.55 0.13 0.54 -0.75 4.18 3.54 2bs6B1 ILE 59 HB -1.41 -0.00 -0.03 -0.04 1.89 0.41 2bs6B1 ILE 59 HG12 -2.94 -0.04 -0.20 -0.04 1.49 -1.74 2bs6B1 ILE 59 HG13 -0.95 0.03 -0.33 -0.04 1.21 -0.09 2bs6B1 ILE 59 HG23 -0.48 -0.01 -0.09 -0.04 0.93 0.30 2bs6B1 ILE 59 HD13 -0.87 0.03 -0.22 -0.04 0.88 -0.21 2bs6B1 HIS 60 H -0.66 0.70 0.39 -0.55 8.41 8.30 2bs6B1 HIS 60 HA -0.46 0.26 0.88 -0.75 4.63 4.55 2bs6B1 HIS 60 HB2 -2.37 -0.00 0.17 -0.04 3.26 1.02 2bs6B1 HIS 60 HB3 -1.31 0.00 0.06 -0.04 3.20 1.91 2bs6B1 HIS 60 HD2 -0.17 -0.02 0.10 -0.04 6.97 6.83 2bs6B1 HIS 60 HE1 -0.07 -0.02 -0.07 -0.04 7.75 7.54 2bs6B1 ILE 61 H -0.28 0.60 0.36 -0.55 8.25 8.39 2bs6B1 ILE 61 HA -0.22 0.26 1.21 -0.75 4.18 4.66 2bs6B1 ILE 61 HB -0.01 -0.09 -0.01 -0.04 1.89 1.75 2bs6B1 ILE 61 HG12 -0.31 0.06 -0.29 -0.04 1.49 0.90 2bs6B1 ILE 61 HG13 -0.36 -0.06 -0.41 -0.04 1.21 0.34 2bs6B1 ILE 61 HG23 0.17 0.01 -0.17 -0.04 0.93 0.91 2bs6B1 ILE 61 HD13 -0.19 -0.01 -0.18 -0.04 0.88 0.46 2bs6B1 ARG 62 H 0.09 0.72 0.38 -0.55 8.46 9.10 2bs6B1 ARG 62 HA 0.08 0.37 1.00 -0.75 4.34 5.04 2bs6B1 ARG 62 HB2 0.29 -0.05 0.11 -0.04 1.90 2.20 2bs6B1 ARG 62 HB3 -0.23 0.00 -0.04 -0.04 1.80 1.49 2bs6B1 ARG 62 HG2 0.49 -0.05 -0.32 -0.04 1.67 1.75 2bs6B1 ARG 62 HG3 0.45 -0.02 -0.10 -0.04 1.67 1.96 2bs6B1 ARG 62 HD2 0.12 -0.03 -0.08 -0.04 3.22 3.18 2bs6B1 ARG 62 HD3 0.15 0.17 0.16 -0.04 3.22 3.66 2bs6B1 VAL 63 H -0.07 0.64 0.30 -0.55 8.24 8.56 2bs6B1 VAL 63 HA -0.32 0.25 1.03 -0.75 4.13 4.33 2bs6B1 VAL 63 HB -0.45 -0.06 0.09 -0.04 2.12 1.66 2bs6B1 VAL 63 HG13 -0.67 0.02 -0.22 -0.04 0.97 0.06 2bs6B1 VAL 63 HG23 -1.01 -0.01 -0.21 -0.04 0.95 -0.33 2bs6B1 TYR 64 H -0.03 0.70 0.27 -0.55 8.29 8.68 2bs6B1 TYR 64 HA -0.02 0.24 0.86 -0.75 4.56 4.88 2bs6B1 TYR 64 HB2 -0.03 -0.06 0.07 -0.04 3.06 2.99 2bs6B1 TYR 64 HB3 -0.05 0.01 -0.10 -0.04 2.98 2.79 2bs6B1 TYR 64 HD2 -0.27 0.02 -0.24 -0.04 7.15 6.62 2bs6B1 TYR 64 HE2 -0.36 -0.01 -0.15 -0.04 6.85 6.29 2bs6B1 ALA 65 H 0.20 0.74 0.30 -0.55 8.40 9.08 2bs6B1 ALA 65 HA 0.14 0.28 0.94 -0.75 4.34 4.95 2bs6B1 ALA 65 HB3 0.32 0.03 0.05 -0.04 1.41 1.77 2bs6B1 SER 66 H 0.10 0.59 0.34 -0.55 8.46 8.95 2bs6B1 SER 66 HA 0.11 0.40 1.19 -0.75 4.49 5.44 2bs6B1 SER 66 HB2 0.08 -0.07 -0.05 -0.04 3.95 3.87 2bs6B1 SER 66 HB3 0.08 0.09 -0.25 -0.04 3.93 3.80 2bs6B1 THR 67 H 0.08 0.71 0.25 -0.55 8.28 8.78 2bs6B1 THR 67 HA 0.05 0.00 0.66 -0.75 4.39 4.35 2bs6B1 THR 67 HB 0.06 0.06 0.10 -0.04 4.32 4.49 2bs6B1 THR 67 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 2bs6B1 GLY 68 H 0.04 0.13 0.09 -0.55 8.43 8.14 2bs6B1 GLY 68 HA2 0.03 0.07 0.33 -0.51 4.01 3.93 2bs6B1 GLY 68 HA3 0.03 0.03 0.55 -0.51 4.01 4.11 2bs6B1 THR 69 H 0.03 0.13 0.20 -0.55 8.28 8.09 2bs6B1 THR 69 HA 0.04 0.20 0.80 -0.75 4.39 4.67 2bs6B1 THR 69 HB 0.02 0.01 0.17 -0.04 4.32 4.48 2bs6B1 THR 69 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.13 2bs6B1 THR 70 H 0.05 0.54 -0.03 -0.55 8.28 8.29 2bs6B1 THR 70 HA 0.06 0.15 0.92 -0.75 4.39 4.77 2bs6B1 THR 70 HB 0.06 0.03 0.16 -0.04 4.32 4.53 2bs6B1 THR 70 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 2bs6B1 THR 71 H 0.12 0.17 0.17 -0.55 8.28 8.19 2bs6B1 THR 71 HA 0.14 0.28 0.89 -0.75 4.39 4.95 2bs6B1 THR 71 HB 0.30 -0.12 0.03 -0.04 4.32 4.50 2bs6B1 THR 71 HG23 0.20 -0.01 -0.36 -0.04 1.22 1.02 2bs6B1 THR 72 H 0.15 0.91 0.35 -0.55 8.28 9.14 2bs6B1 THR 72 HA 0.04 0.22 0.91 -0.75 4.39 4.81 2bs6B1 THR 72 HB 0.18 0.01 0.17 -0.04 4.32 4.64 2bs6B1 THR 72 HG23 -0.58 0.00 -0.10 -0.04 1.22 0.51 2bs6B1 GLU 73 H -0.06 0.24 0.15 -0.55 8.60 8.38 2bs6B1 GLU 73 HA -0.34 0.28 1.01 -0.75 4.29 4.48 2bs6B1 GLU 73 HB2 -0.40 0.00 -0.01 -0.04 2.09 1.64 2bs6B1 GLU 73 HB3 -0.04 -0.12 0.15 -0.04 1.99 1.94 2bs6B1 GLU 73 HG2 -0.14 0.04 -0.38 -0.04 2.34 1.83 2bs6B1 GLU 73 HG3 -0.65 0.03 -0.10 -0.04 2.34 1.57 2bs6B1 TRP 74 H 0.03 0.78 0.38 -0.55 7.97 8.61 2bs6B1 TRP 74 HA 0.19 0.22 0.82 -0.75 4.62 5.09 2bs6B1 TRP 74 HB2 0.06 -0.02 0.11 -0.04 3.23 3.33 2bs6B1 TRP 74 HB3 0.45 -0.04 -0.08 -0.04 3.23 3.52 2bs6B1 TRP 74 HD1 0.09 0.08 -0.10 -0.04 7.22 7.25 2bs6B1 TRP 74 HE1 0.05 0.08 -0.07 -0.04 10.20 10.21 2bs6B1 TRP 74 HE3 0.28 -0.05 -0.41 -0.04 7.59 7.37 2bs6B1 TRP 74 HZ2 -0.01 0.03 -0.01 -0.04 7.44 7.41 2bs6B1 TRP 74 HZ3 0.10 0.04 -0.09 -0.04 7.13 7.14 2bs6B1 TRP 74 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 2bs6B1 CYS 75 H 0.53 0.63 0.36 -0.55 8.50 9.47 2bs6B1 CYS 75 HA 0.25 0.30 1.09 -0.75 4.58 5.47 2bs6B1 CYS 75 HB2 0.14 0.00 0.15 -0.04 2.97 3.22 2bs6B1 CYS 75 HB3 0.10 0.00 -0.05 -0.04 2.97 2.98 2bs6B1 TRP 76 H -0.01 0.74 0.37 -0.55 7.97 8.53 2bs6B1 TRP 76 HA -0.61 0.33 1.02 -0.75 4.62 4.61 2bs6B1 TRP 76 HB2 -2.74 0.01 -0.08 -0.04 3.23 0.38 2bs6B1 TRP 76 HB3 -0.92 -0.03 0.14 -0.04 3.23 2.39 2bs6B1 TRP 76 HD1 -0.58 0.11 -0.28 -0.04 7.22 6.42 2bs6B1 TRP 76 HE1 -0.33 0.11 -0.05 -0.04 10.20 9.88 2bs6B1 TRP 76 HE3 -1.92 0.07 -0.29 -0.04 7.59 5.41 2bs6B1 TRP 76 HZ2 -0.13 0.14 -0.08 -0.04 7.44 7.32 2bs6B1 TRP 76 HZ3 -0.16 0.03 -0.08 -0.04 7.13 6.89 2bs6B1 TRP 76 HH2 -0.06 0.10 -0.11 -0.04 7.19 7.08 2bs6B1 GLY 77 H -0.82 0.18 0.17 -0.55 8.43 7.41 2bs6B1 GLY 77 HA2 -0.64 0.25 0.76 -0.51 4.01 3.88 2bs6B1 GLY 77 HA3 -0.31 0.05 0.42 -0.51 4.01 3.66 2bs6B1 GLY 78 H -2.38 0.01 0.08 -0.55 8.43 5.60 2bs6B1 GLY 78 HA2 -0.39 0.03 0.31 -0.51 4.01 3.45 2bs6B1 GLY 78 HA3 -0.43 0.24 0.77 -0.51 4.01 4.08 2bs6B1 ASN 79 H -1.09 -0.01 0.01 -0.55 8.53 6.89 2bs6B1 ASN 79 HA -0.38 0.25 0.85 -0.75 4.76 4.72 2bs6B1 ASN 79 HB2 -0.32 -0.00 -0.03 -0.04 2.88 2.49 2bs6B1 ASN 79 HB3 -0.21 0.03 0.12 -0.04 2.79 2.69 2bs6B1 ASN 79 HD21 -0.18 0.05 -0.09 -0.04 7.03 6.77 2bs6B1 ASN 79 HD22 -0.23 -0.01 -0.12 -0.04 7.74 7.34 2bs6B1 GLY 80 H -1.80 -0.05 0.06 -0.55 8.43 6.10 2bs6B1 GLY 80 HA2 0.05 0.02 0.34 -0.51 4.01 3.90 2bs6B1 GLY 80 HA3 -0.09 0.27 0.75 -0.51 4.01 4.44 2bs6B1 TRP 81 H 0.44 0.20 0.14 -0.55 7.97 8.20 2bs6B1 TRP 81 HA 0.34 0.37 0.83 -0.75 4.62 5.42 2bs6B1 TRP 81 HB2 0.24 0.03 0.11 -0.04 3.23 3.57 2bs6B1 TRP 81 HB3 0.44 0.02 -0.10 -0.04 3.23 3.54 2bs6B1 TRP 81 HD1 0.34 0.06 -0.17 -0.04 7.22 7.41 2bs6B1 TRP 81 HE1 0.07 -0.11 -0.15 -0.04 10.20 9.98 2bs6B1 TRP 81 HE3 0.46 0.01 -0.44 -0.04 7.59 7.57 2bs6B1 TRP 81 HZ2 -0.06 -0.02 -0.15 -0.04 7.44 7.17 2bs6B1 TRP 81 HZ3 0.05 0.12 -0.38 -0.04 7.13 6.88 2bs6B1 TRP 81 HH2 -0.10 0.00 -0.22 -0.04 7.19 6.83 2bs6B1 THR 82 H 0.43 0.51 0.37 -0.55 8.28 9.05 2bs6B1 THR 82 HA 0.40 0.19 0.88 -0.75 4.39 5.10 2bs6B1 THR 82 HB 0.09 0.09 0.05 -0.04 4.32 4.50 2bs6B1 THR 82 HG23 0.10 -0.00 -0.22 -0.04 1.22 1.06 2bs6B1 LYS 83 H -0.08 0.15 0.17 -0.55 8.42 8.11 2bs6B1 LYS 83 HA -0.54 0.25 1.06 -0.75 4.32 4.33 2bs6B1 LYS 83 HB2 -0.91 0.09 0.13 -0.04 1.87 1.14 2bs6B1 LYS 83 HB3 -2.55 -0.06 0.05 -0.04 1.79 -0.81 2bs6B1 LYS 83 HG2 -0.31 -0.08 0.15 -0.04 1.46 1.18 2bs6B1 LYS 83 HG3 -0.28 0.07 -0.02 -0.04 1.46 1.19 2bs6B1 LYS 83 HD2 -0.41 0.03 0.02 -0.04 1.69 1.28 2bs6B1 LYS 83 HD3 -0.32 -0.02 0.03 -0.04 1.68 1.32 2bs6B1 LYS 83 HE2 -0.04 -0.03 0.02 -0.04 2.99 2.90 2bs6B1 LYS 83 HE3 -0.10 0.04 -0.00 -0.04 2.99 2.89 2bs6B1 SER 84 H -0.19 0.55 0.35 -0.55 8.46 8.63 2bs6B1 SER 84 HA -0.03 0.18 0.80 -0.75 4.49 4.68 2bs6B1 SER 84 HB2 0.05 -0.08 0.18 -0.04 3.95 4.06 2bs6B1 SER 84 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 2bs6B1 ALA 85 H 0.02 0.12 0.14 -0.55 8.40 8.13 2bs6B1 ALA 85 HA -0.01 0.19 0.55 -0.75 4.34 4.32 2bs6B1 ALA 85 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 2bs6B1 TYR 86 H 0.14 -0.08 -0.38 -0.55 8.29 7.42 2bs6B1 TYR 86 HA 0.02 -0.01 0.38 -0.75 4.56 4.20 2bs6B1 TYR 86 HB2 0.06 -0.03 0.06 -0.04 3.06 3.11 2bs6B1 TYR 86 HB3 0.02 -0.10 0.07 -0.04 2.98 2.93 2bs6B1 TYR 86 HD2 0.10 0.07 -0.23 -0.04 7.15 7.05 2bs6B1 TYR 86 HE2 0.05 -0.01 -0.14 -0.04 6.85 6.70 2bs6B1 THR 87 H -0.46 0.12 0.12 -0.55 8.28 7.52 2bs6B1 THR 87 HA -0.04 0.19 0.85 -0.75 4.39 4.64 2bs6B1 THR 87 HB -0.06 0.04 0.04 -0.04 4.32 4.30 2bs6B1 THR 87 HG23 -0.03 0.10 -0.15 -0.04 1.22 1.11 2bs6B1 ALA 88 H -0.02 0.16 0.05 -0.55 8.40 8.05 2bs6B1 ALA 88 HA -0.16 0.07 0.22 -0.75 4.34 3.71 2bs6B1 ALA 88 HB3 0.07 0.03 0.09 -0.04 1.41 1.55