============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 7 1.000 2.953 33.691 7.838 -99.200 -91.000 TYR 13 0.840 4.059 25.953 5.391 -99.200 -91.000 TRP 29 1.040 -0.225 16.981 5.931 -99.200 -91.000 TRP6 29 1.020 1.423 17.216 7.597 -99.200 -91.000 HIS 35 0.900 6.338 6.369 5.578 -99.200 -91.000 HIS 37 0.900 0.013 10.310 9.002 -99.200 -91.000 PHE 40 1.000 1.191 15.335 15.138 -99.200 -91.000 TYR 54 0.840 -1.497 21.689 -0.386 -99.200 -91.000 TRP 66 1.040 5.777 18.712 11.801 -99.200 -91.000 TRP6 66 1.020 4.609 16.689 11.993 -99.200 -91.000 TYR 68 0.840 3.544 11.911 10.169 -99.200 -91.000 TYR 76 0.840 9.179 13.818 12.669 -99.200 -91.000 TYR 78 0.840 11.983 19.240 11.730 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2knfA12 SER -4 HA 0.01 0.00 0.16 -0.75 4.49 3.91 2knfA12 SER -4 HB2 0.01 -0.00 -0.00 -0.04 3.95 3.92 2knfA12 SER -4 HB3 0.01 -0.15 0.12 -0.04 3.93 3.86 2knfA12 ASN -3 H 0.01 0.09 0.10 -0.55 8.53 8.20 2knfA12 ASN -3 HA 0.01 0.22 0.57 -0.75 4.76 4.80 2knfA12 ASN -3 HB2 0.01 0.02 0.08 -0.04 2.88 2.94 2knfA12 ASN -3 HB3 0.01 -0.10 0.06 -0.04 2.79 2.72 2knfA12 ASN -3 HD21 -0.02 0.02 0.03 -0.04 7.03 7.02 2knfA12 ASN -3 HD22 -0.00 -0.00 0.04 -0.04 7.74 7.73 2knfA12 ALA -2 H 0.03 0.01 -0.37 -0.55 8.40 7.53 2knfA12 ALA -2 HA 0.05 0.01 0.19 -0.75 4.34 3.83 2knfA12 ALA -2 HB3 0.18 0.10 0.07 -0.04 1.41 1.72 2knfA12 ASP -1 H 0.03 -0.02 -0.28 -0.55 8.40 7.58 2knfA12 ASP -1 HA 0.14 0.09 0.62 -0.75 4.63 4.73 2knfA12 ASP -1 HB2 0.04 0.09 0.02 -0.04 2.71 2.81 2knfA12 ASP -1 HB3 0.03 -0.01 0.12 -0.04 2.70 2.81 2knfA12 CYS 1 H 0.10 0.73 -0.68 -0.55 8.50 8.10 2knfA12 CYS 1 HA -0.16 0.13 0.49 -0.75 4.58 4.29 2knfA12 CYS 1 HB2 -0.26 -0.02 -0.29 -0.04 2.97 2.36 2knfA12 CYS 1 HB3 -0.12 0.06 -0.21 -0.04 2.97 2.66 2knfA12 MET 2 H -0.32 0.79 0.13 -0.55 8.47 8.52 2knfA12 MET 2 HA 0.03 0.11 0.78 -0.75 4.52 4.69 2knfA12 MET 2 HB2 -0.05 -0.09 -0.30 -0.04 2.15 1.66 2knfA12 MET 2 HB3 -0.58 0.05 -0.05 -0.04 2.03 1.40 2knfA12 MET 2 HG2 -0.26 0.08 -0.06 -0.04 2.63 2.35 2knfA12 MET 2 HG3 -0.28 0.20 -0.09 -0.04 2.56 2.36 2knfA12 MET 2 HE3 -0.06 -0.01 -0.07 -0.04 2.10 1.91 2knfA12 PHE 3 H 0.32 0.14 -0.03 -0.55 8.34 8.21 2knfA12 PHE 3 HA 0.02 -0.06 0.79 -0.75 4.62 4.62 2knfA12 PHE 3 HB2 0.04 -0.09 0.12 -0.04 3.15 3.18 2knfA12 PHE 3 HB3 0.02 0.09 0.03 -0.04 3.06 3.16 2knfA12 PHE 3 HD2 0.05 -0.05 -0.18 -0.04 7.28 7.06 2knfA12 PHE 3 HE2 0.04 0.06 -0.01 -0.04 7.38 7.43 2knfA12 PHE 3 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 2knfA12 GLY 4 H 0.05 0.22 0.07 -0.55 8.43 8.23 2knfA12 GLY 4 HA2 0.05 0.13 0.34 -0.51 4.01 4.02 2knfA12 GLY 4 HA3 0.09 0.07 0.76 -0.51 4.01 4.41 2knfA12 ASN 5 H 0.09 0.18 0.23 -0.55 8.53 8.48 2knfA12 ASN 5 HA 0.08 0.18 0.35 -0.75 4.76 4.63 2knfA12 ASN 5 HB2 0.10 -0.11 0.06 -0.04 2.88 2.89 2knfA12 ASN 5 HB3 0.12 0.10 -0.14 -0.04 2.79 2.82 2knfA12 ASN 5 HD21 0.07 0.02 0.02 -0.04 7.03 7.10 2knfA12 ASN 5 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 2knfA12 GLY 6 H 0.13 0.16 -0.20 -0.55 8.43 7.98 2knfA12 GLY 6 HA2 0.20 -0.13 0.24 -0.51 4.01 3.81 2knfA12 GLY 6 HA3 0.16 0.31 0.86 -0.51 4.01 4.82 2knfA12 LYS 7 H 0.13 -0.02 0.12 -0.55 8.42 8.10 2knfA12 LYS 7 HA 0.07 0.28 0.56 -0.75 4.32 4.48 2knfA12 LYS 7 HB2 0.07 -0.08 0.18 -0.04 1.87 2.00 2knfA12 LYS 7 HB3 0.05 0.11 0.05 -0.04 1.79 1.96 2knfA12 LYS 7 HG2 0.09 0.15 0.01 -0.04 1.46 1.67 2knfA12 LYS 7 HG3 0.10 -0.17 0.05 -0.04 1.46 1.40 2knfA12 LYS 7 HD2 0.07 0.10 0.08 -0.04 1.69 1.90 2knfA12 LYS 7 HD3 0.06 -0.06 0.07 -0.04 1.68 1.71 2knfA12 LYS 7 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2knfA12 LYS 7 HE3 0.06 0.07 -0.05 -0.04 2.99 3.02 2knfA12 GLY 8 H 0.14 -0.01 -0.02 -0.55 8.43 7.99 2knfA12 GLY 8 HA2 0.00 0.34 0.79 -0.51 4.01 4.64 2knfA12 GLY 8 HA3 -0.03 -0.01 0.34 -0.51 4.01 3.81 2knfA12 TYR 9 H 0.25 0.13 -0.76 -0.55 8.29 7.35 2knfA12 TYR 9 HA 0.27 0.07 0.63 -0.75 4.56 4.77 2knfA12 TYR 9 HB2 0.09 -0.30 0.14 -0.04 3.06 2.95 2knfA12 TYR 9 HB3 0.04 0.35 0.24 -0.04 2.98 3.57 2knfA12 TYR 9 HD2 0.03 0.12 -0.20 -0.04 7.15 7.07 2knfA12 TYR 9 HE2 0.04 -0.12 -0.32 -0.04 6.85 6.41 2knfA12 ARG 10 H 0.33 0.23 0.28 -0.55 8.46 8.75 2knfA12 ARG 10 HA -0.19 0.26 0.85 -0.75 4.34 4.52 2knfA12 ARG 10 HB2 0.08 -0.00 0.21 -0.04 1.90 2.14 2knfA12 ARG 10 HB3 -0.03 -0.02 0.28 -0.04 1.80 1.99 2knfA12 ARG 10 HG2 -0.05 -0.07 0.02 -0.04 1.67 1.53 2knfA12 ARG 10 HG3 -0.09 0.03 0.00 -0.04 1.67 1.58 2knfA12 ARG 10 HD2 -0.02 0.22 -0.16 -0.04 3.22 3.22 2knfA12 ARG 10 HD3 -0.06 -0.06 -0.09 -0.04 3.22 2.96 2knfA12 GLY 11 H -0.80 0.12 -0.47 -0.55 8.43 6.73 2knfA12 GLY 11 HA2 -0.01 0.24 0.67 -0.51 4.01 4.40 2knfA12 GLY 11 HA3 0.29 -0.20 0.31 -0.51 4.01 3.90 2knfA12 LYS 12 H 0.12 -0.02 0.12 -0.55 8.42 8.08 2knfA12 LYS 12 HA -0.03 0.25 0.79 -0.75 4.32 4.58 2knfA12 LYS 12 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.90 2knfA12 LYS 12 HB3 -0.33 0.13 -0.29 -0.04 1.79 1.26 2knfA12 LYS 12 HG2 0.03 -0.09 -0.05 -0.04 1.46 1.31 2knfA12 LYS 12 HG3 0.06 -0.02 -0.06 -0.04 1.46 1.40 2knfA12 LYS 12 HD2 -0.07 0.08 -0.08 -0.04 1.69 1.57 2knfA12 LYS 12 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.56 2knfA12 LYS 12 HE2 -0.14 0.05 -0.04 -0.04 2.99 2.81 2knfA12 LYS 12 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 2knfA12 ARG 13 H 0.29 -0.01 0.09 -0.55 8.46 8.27 2knfA12 ARG 13 HA 0.14 0.10 0.66 -0.75 4.34 4.48 2knfA12 ARG 13 HB2 0.27 0.01 0.06 -0.04 1.90 2.20 2knfA12 ARG 13 HB3 0.12 0.01 0.06 -0.04 1.80 1.95 2knfA12 ARG 13 HG2 0.20 -0.13 0.06 -0.04 1.67 1.75 2knfA12 ARG 13 HG3 0.07 -0.00 -0.02 -0.04 1.67 1.68 2knfA12 ARG 13 HD2 0.05 0.02 -0.03 -0.04 3.22 3.22 2knfA12 ARG 13 HD3 0.08 -0.01 0.02 -0.04 3.22 3.27 2knfA12 VAL 14 H 0.10 0.12 0.17 -0.55 8.24 8.07 2knfA12 VAL 14 HA 0.09 0.35 0.90 -0.75 4.13 4.71 2knfA12 VAL 14 HB -0.01 0.02 0.18 -0.04 2.12 2.26 2knfA12 VAL 14 HG13 0.08 0.07 -0.50 -0.04 0.97 0.58 2knfA12 VAL 14 HG23 0.07 0.01 0.01 -0.04 0.95 1.00 2knfA12 THR 15 H 0.06 0.21 0.03 -0.55 8.28 8.03 2knfA12 THR 15 HA -0.01 0.14 0.67 -0.75 4.39 4.44 2knfA12 THR 15 HB 0.02 0.07 -0.12 -0.04 4.32 4.24 2knfA12 THR 15 HG23 0.00 -0.03 -0.36 -0.04 1.22 0.79 2knfA12 THR 16 H -0.01 0.64 0.04 -0.55 8.28 8.40 2knfA12 THR 16 HA 0.04 0.18 0.31 -0.75 4.39 4.16 2knfA12 THR 16 HB 0.02 0.01 0.16 -0.04 4.32 4.48 2knfA12 THR 16 HG23 -0.03 0.10 -0.21 -0.04 1.22 1.03 2knfA12 VAL 17 H 0.06 0.81 0.33 -0.55 8.24 8.89 2knfA12 VAL 17 HA 0.02 0.09 0.37 -0.75 4.13 3.86 2knfA12 VAL 17 HB 0.01 0.03 0.01 -0.04 2.12 2.13 2knfA12 VAL 17 HG13 0.05 0.02 -0.31 -0.04 0.97 0.69 2knfA12 VAL 17 HG23 0.04 0.03 0.02 -0.04 0.95 0.99 2knfA12 THR 18 H 0.01 -0.03 -0.40 -0.55 8.28 7.31 2knfA12 THR 18 HA -0.00 0.22 0.58 -0.75 4.39 4.44 2knfA12 THR 18 HB -0.01 0.07 0.04 -0.04 4.32 4.39 2knfA12 THR 18 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 2knfA12 GLY 19 H 0.01 0.29 -0.54 -0.55 8.43 7.64 2knfA12 GLY 19 HA2 0.01 0.07 0.17 -0.51 4.01 3.74 2knfA12 GLY 19 HA3 0.00 0.19 0.65 -0.51 4.01 4.34 2knfA12 THR 20 H -0.01 -0.11 -0.26 -0.55 8.28 7.35 2knfA12 THR 20 HA -0.01 0.26 0.69 -0.75 4.39 4.57 2knfA12 THR 20 HB -0.03 -0.13 0.03 -0.04 4.32 4.15 2knfA12 THR 20 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.01 2knfA12 PRO 21 HA -0.03 0.17 0.59 -0.51 4.44 4.67 2knfA12 PRO 21 HB2 -0.04 -0.06 0.10 -0.04 2.28 2.24 2knfA12 PRO 21 HB3 -0.03 0.11 0.12 -0.04 2.02 2.18 2knfA12 PRO 21 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 2knfA12 PRO 21 HG3 -0.01 0.06 0.12 -0.04 2.03 2.16 2knfA12 PRO 21 HD2 -0.02 0.03 0.19 -0.04 3.68 3.85 2knfA12 PRO 21 HD3 -0.01 0.41 0.34 -0.04 3.65 4.35 2knfA12 CYS 22 H -0.06 0.39 0.08 -0.55 8.50 8.37 2knfA12 CYS 22 HA -0.18 0.08 0.60 -0.75 4.58 4.33 2knfA12 CYS 22 HB2 -0.13 0.15 0.09 -0.04 2.97 3.05 2knfA12 CYS 22 HB3 -0.37 0.05 0.07 -0.04 2.97 2.69 2knfA12 GLN 23 H -0.27 0.89 0.27 -0.55 8.47 8.82 2knfA12 GLN 23 HA -0.13 0.04 0.50 -0.75 4.36 4.02 2knfA12 GLN 23 HB2 -0.17 -0.01 -0.45 -0.04 2.15 1.48 2knfA12 GLN 23 HB3 -0.27 -0.01 -0.25 -0.04 2.02 1.45 2knfA12 GLN 23 HG2 -0.04 0.06 0.02 -0.04 2.40 2.40 2knfA12 GLN 23 HG3 -0.03 0.18 0.05 -0.04 2.39 2.56 2knfA12 GLN 23 HE21 0.12 0.37 -0.00 -0.04 6.97 7.42 2knfA12 GLN 23 HE22 0.02 0.44 0.01 -0.04 7.69 8.12 2knfA12 ASP 24 H -0.08 0.14 0.14 -0.55 8.40 8.05 2knfA12 ASP 24 HA -0.10 0.31 0.58 -0.75 4.63 4.67 2knfA12 ASP 24 HB2 -0.02 0.03 0.11 -0.04 2.71 2.78 2knfA12 ASP 24 HB3 0.03 -0.15 0.16 -0.04 2.70 2.70 2knfA12 TRP 25 H 0.12 0.58 0.29 -0.55 7.97 8.41 2knfA12 TRP 25 HA 0.32 0.12 0.45 -0.75 4.62 4.75 2knfA12 TRP 25 HB2 0.04 0.06 0.03 -0.04 3.23 3.33 2knfA12 TRP 25 HB3 0.13 0.11 0.15 -0.04 3.23 3.58 2knfA12 TRP 25 HD1 -0.04 0.14 -0.53 -0.04 7.22 6.75 2knfA12 TRP 25 HE1 -0.07 0.24 -0.59 -0.04 10.20 9.74 2knfA12 TRP 25 HE3 0.13 0.42 0.15 -0.04 7.59 8.24 2knfA12 TRP 25 HZ2 -0.24 -0.08 0.09 -0.04 7.44 7.17 2knfA12 TRP 25 HZ3 -1.34 -0.09 -0.06 -0.04 7.13 5.60 2knfA12 TRP 25 HH2 -1.19 0.14 -0.10 -0.04 7.19 6.00 2knfA12 ALA 26 H 0.22 0.07 -0.25 -0.55 8.40 7.89 2knfA12 ALA 26 HA 0.07 0.04 0.61 -0.75 4.34 4.30 2knfA12 ALA 26 HB3 0.07 -0.02 0.08 -0.04 1.41 1.50 2knfA12 ALA 27 H 0.12 0.52 -0.38 -0.55 8.40 8.13 2knfA12 ALA 27 HA 0.03 0.08 0.60 -0.75 4.34 4.30 2knfA12 ALA 27 HB3 0.04 -0.01 0.12 -0.04 1.41 1.52 2knfA12 GLN 28 H 0.03 0.11 0.07 -0.55 8.47 8.13 2knfA12 GLN 28 HA 0.15 0.33 0.86 -0.75 4.36 4.95 2knfA12 GLN 28 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 2knfA12 GLN 28 HB3 0.01 -0.13 0.19 -0.04 2.02 2.05 2knfA12 GLN 28 HG2 -0.03 0.07 -0.06 -0.04 2.40 2.34 2knfA12 GLN 28 HG3 -0.03 -0.02 -0.02 -0.04 2.39 2.27 2knfA12 GLN 28 HE21 -0.17 -0.01 -0.78 -0.04 6.97 5.96 2knfA12 GLN 28 HE22 -0.61 0.56 -0.16 -0.04 7.69 7.45 2knfA12 GLU 29 H 0.09 0.36 -0.72 -0.55 8.60 7.78 2knfA12 GLU 29 HA 0.03 0.17 0.80 -0.75 4.29 4.54 2knfA12 GLU 29 HB2 0.03 -0.07 -0.01 -0.04 2.09 2.00 2knfA12 GLU 29 HB3 0.02 0.08 -0.12 -0.04 1.99 1.92 2knfA12 GLU 29 HG2 0.01 0.14 -0.25 -0.04 2.34 2.19 2knfA12 GLU 29 HG3 0.02 -0.18 -0.41 -0.04 2.34 1.72 2knfA12 PRO 30 HA -0.00 0.05 0.30 -0.51 4.44 4.28 2knfA12 PRO 30 HB2 -0.10 0.06 0.08 -0.04 2.28 2.27 2knfA12 PRO 30 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 2knfA12 PRO 30 HG2 0.11 0.13 -0.02 -0.04 2.03 2.21 2knfA12 PRO 30 HG3 0.04 -0.00 0.04 -0.04 2.03 2.07 2knfA12 PRO 30 HD2 0.31 0.17 0.08 -0.04 3.68 4.20 2knfA12 PRO 30 HD3 0.07 0.14 0.52 -0.04 3.65 4.34 2knfA12 HIS 31 H 0.15 0.02 -0.43 -0.55 8.41 7.60 2knfA12 HIS 31 HA -0.00 0.13 0.82 -0.75 4.63 4.82 2knfA12 HIS 31 HB2 -0.10 -0.00 -0.04 -0.04 3.26 3.08 2knfA12 HIS 31 HB3 -0.05 -0.01 -0.07 -0.04 3.20 3.02 2knfA12 HIS 31 HD2 0.04 -0.17 -0.08 -0.04 6.97 6.72 2knfA12 HIS 31 HE1 -0.00 -0.24 -0.82 -0.04 7.75 6.64 2knfA12 ARG 32 H 0.02 0.13 0.01 -0.55 8.46 8.07 2knfA12 ARG 32 HA 0.07 -0.04 0.66 -0.75 4.34 4.27 2knfA12 ARG 32 HB2 0.01 -0.06 0.00 -0.04 1.90 1.82 2knfA12 ARG 32 HB3 0.01 0.04 0.12 -0.04 1.80 1.92 2knfA12 ARG 32 HG2 -0.00 -0.01 0.05 -0.04 1.67 1.66 2knfA12 ARG 32 HG3 -0.01 0.05 0.12 -0.04 1.67 1.78 2knfA12 ARG 32 HD2 0.03 -0.01 0.18 -0.04 3.22 3.38 2knfA12 ARG 32 HD3 0.01 -0.03 0.04 -0.04 3.22 3.21 2knfA12 HIS 33 H 0.00 0.21 0.09 -0.55 8.41 8.17 2knfA12 HIS 33 HA -0.06 0.04 0.71 -0.75 4.63 4.58 2knfA12 HIS 33 HB2 -0.29 -0.04 0.04 -0.04 3.26 2.93 2knfA12 HIS 33 HB3 -0.41 0.04 -0.28 -0.04 3.20 2.51 2knfA12 HIS 33 HD2 -0.14 0.13 0.27 -0.04 6.97 7.18 2knfA12 HIS 33 HE1 0.26 0.01 0.17 -0.04 7.75 8.14 2knfA12 SER 34 H -0.03 0.17 -0.00 -0.55 8.46 8.06 2knfA12 SER 34 HA -0.13 0.16 0.54 -0.75 4.49 4.30 2knfA12 SER 34 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 2knfA12 SER 34 HB3 -0.05 0.01 0.17 -0.04 3.93 4.02 2knfA12 ILE 35 H -0.05 0.45 -1.11 -0.55 8.25 6.99 2knfA12 ILE 35 HA -0.10 0.10 0.77 -0.75 4.18 4.19 2knfA12 ILE 35 HB -0.37 -0.02 -0.05 -0.04 1.89 1.42 2knfA12 ILE 35 HG12 0.16 -0.13 -0.13 -0.04 1.49 1.35 2knfA12 ILE 35 HG13 0.58 0.09 -0.24 -0.04 1.21 1.59 2knfA12 ILE 35 HG23 -0.05 -0.01 -0.24 -0.04 0.93 0.59 2knfA12 ILE 35 HD13 0.30 0.01 -0.10 -0.04 0.88 1.05 2knfA12 PHE 36 H -0.32 0.13 0.07 -0.55 8.34 7.67 2knfA12 PHE 36 HA 0.18 0.02 0.30 -0.75 4.62 4.37 2knfA12 PHE 36 HB2 0.88 0.19 0.01 -0.04 3.15 4.19 2knfA12 PHE 36 HB3 0.40 -0.01 0.13 -0.04 3.06 3.54 2knfA12 PHE 36 HD2 0.47 0.05 -0.18 -0.04 7.28 7.57 2knfA12 PHE 36 HE2 0.16 0.04 -0.16 -0.04 7.38 7.38 2knfA12 PHE 36 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 2knfA12 THR 37 H 0.11 -0.11 -0.23 -0.55 8.28 7.50 2knfA12 THR 37 HA 0.31 0.47 0.72 -0.75 4.39 5.13 2knfA12 THR 37 HB 0.04 0.06 0.10 -0.04 4.32 4.48 2knfA12 THR 37 HG23 -0.14 0.08 -0.15 -0.04 1.22 0.97 2knfA12 PRO 38 HA -0.03 0.08 0.38 -0.51 4.44 4.36 2knfA12 PRO 38 HB2 0.02 -0.00 -0.09 -0.04 2.28 2.17 2knfA12 PRO 38 HB3 0.00 0.03 -0.04 -0.04 2.02 1.98 2knfA12 PRO 38 HG2 0.08 -0.05 0.06 -0.04 2.03 2.08 2knfA12 PRO 38 HG3 0.12 0.46 0.17 -0.04 2.03 2.73 2knfA12 PRO 38 HD2 0.07 0.07 0.08 -0.04 3.68 3.87 2knfA12 PRO 38 HD3 0.23 0.16 -0.33 -0.04 3.65 3.67 2knfA12 GLU 39 H 0.02 0.04 -0.45 -0.55 8.60 7.66 2knfA12 GLU 39 HA -0.01 0.20 0.53 -0.75 4.29 4.26 2knfA12 GLU 39 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 2knfA12 GLU 39 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2knfA12 GLU 39 HG2 0.01 -0.06 -0.03 -0.04 2.34 2.22 2knfA12 GLU 39 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 2knfA12 THR 40 H -0.00 -0.04 -0.23 -0.55 8.28 7.46 2knfA12 THR 40 HA -0.03 0.22 0.68 -0.75 4.39 4.51 2knfA12 THR 40 HB -0.07 0.03 0.10 -0.04 4.32 4.33 2knfA12 THR 40 HG23 -0.05 0.06 -0.05 -0.04 1.22 1.14 2knfA12 ASN 41 H -0.01 0.18 -0.31 -0.55 8.53 7.84 2knfA12 ASN 41 HA -0.01 0.24 0.89 -0.75 4.76 5.13 2knfA12 ASN 41 HB2 0.01 0.20 0.10 -0.04 2.88 3.14 2knfA12 ASN 41 HB3 0.01 -0.08 0.18 -0.04 2.79 2.86 2knfA12 ASN 41 HD21 0.11 0.04 0.05 -0.04 7.03 7.19 2knfA12 ASN 41 HD22 0.08 -0.01 -0.04 -0.04 7.74 7.74 2knfA12 PRO 42 HA -0.05 0.06 0.45 -0.51 4.44 4.39 2knfA12 PRO 42 HB2 -0.02 0.02 0.04 -0.04 2.28 2.27 2knfA12 PRO 42 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 2knfA12 PRO 42 HG2 -0.02 0.03 -0.04 -0.04 2.03 1.96 2knfA12 PRO 42 HG3 -0.02 0.23 -0.04 -0.04 2.03 2.16 2knfA12 PRO 42 HD2 -0.02 0.14 -0.13 -0.04 3.68 3.62 2knfA12 PRO 42 HD3 -0.02 0.01 -0.76 -0.04 3.65 2.84 2knfA12 ARG 43 H -0.04 0.06 -1.08 -0.55 8.46 6.85 2knfA12 ARG 43 HA -0.03 0.20 0.70 -0.75 4.34 4.45 2knfA12 ARG 43 HB2 -0.01 0.03 0.06 -0.04 1.90 1.94 2knfA12 ARG 43 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.71 2knfA12 ARG 43 HG2 -0.01 -0.12 -0.02 -0.04 1.67 1.49 2knfA12 ARG 43 HG3 -0.00 0.07 -0.22 -0.04 1.67 1.48 2knfA12 ARG 43 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2knfA12 ARG 43 HD3 0.01 -0.01 0.01 -0.04 3.22 3.20 2knfA12 ALA 44 H -0.09 0.23 0.02 -0.55 8.40 8.02 2knfA12 ALA 44 HA -0.08 0.36 0.95 -0.75 4.34 4.82 2knfA12 ALA 44 HB3 -0.13 -0.00 -0.01 -0.04 1.41 1.22 2knfA12 GLY 45 H -0.11 -0.00 -0.18 -0.55 8.43 7.58 2knfA12 GLY 45 HA2 -0.10 -0.01 0.23 -0.51 4.01 3.62 2knfA12 GLY 45 HA3 -0.13 0.14 0.29 -0.51 4.01 3.80 2knfA12 LEU 46 H -0.25 0.07 -0.15 -0.55 8.37 7.49 2knfA12 LEU 46 HA -0.78 0.31 0.38 -0.75 4.35 3.50 2knfA12 LEU 46 HB2 -0.31 -0.09 -0.19 -0.04 1.64 1.00 2knfA12 LEU 46 HB3 -1.10 0.04 -0.06 -0.04 1.64 0.47 2knfA12 LEU 46 HG -1.15 0.10 -0.17 -0.04 1.64 0.38 2knfA12 LEU 46 HD13 -0.26 -0.04 -0.08 -0.04 0.93 0.51 2knfA12 LEU 46 HD23 -0.71 -0.03 -0.16 -0.04 0.89 -0.05 2knfA12 GLU 47 H -0.04 0.67 0.05 -0.55 8.60 8.74 2knfA12 GLU 47 HA 0.08 0.09 0.85 -0.75 4.29 4.55 2knfA12 GLU 47 HB2 0.13 -0.07 0.03 -0.04 2.09 2.14 2knfA12 GLU 47 HB3 0.05 -0.02 -0.02 -0.04 1.99 1.96 2knfA12 GLU 47 HG2 0.06 0.18 0.03 -0.04 2.34 2.57 2knfA12 GLU 47 HG3 0.45 -0.01 -0.00 -0.04 2.34 2.74 2knfA12 LYS 48 H 0.08 0.09 0.16 -0.55 8.42 8.19 2knfA12 LYS 48 HA -0.03 0.01 0.39 -0.75 4.32 3.93 2knfA12 LYS 48 HB2 -0.99 0.14 0.11 -0.04 1.87 1.09 2knfA12 LYS 48 HB3 -0.40 0.02 0.19 -0.04 1.79 1.56 2knfA12 LYS 48 HG2 0.11 -0.03 -0.19 -0.04 1.46 1.30 2knfA12 LYS 48 HG3 -0.10 0.06 -0.02 -0.04 1.46 1.37 2knfA12 LYS 48 HD2 -0.04 0.02 0.05 -0.04 1.69 1.68 2knfA12 LYS 48 HD3 -0.00 -0.05 0.12 -0.04 1.68 1.70 2knfA12 LYS 48 HE2 0.08 0.03 0.01 -0.04 2.99 3.06 2knfA12 LYS 48 HE3 0.04 -0.00 0.03 -0.04 2.99 3.01 2knfA12 ASN 49 H -0.42 0.11 0.19 -0.55 8.53 7.86 2knfA12 ASN 49 HA -0.11 0.20 0.81 -0.75 4.76 4.90 2knfA12 ASN 49 HB2 -0.21 0.17 -0.27 -0.04 2.88 2.53 2knfA12 ASN 49 HB3 -0.15 -0.17 -0.47 -0.04 2.79 1.96 2knfA12 ASN 49 HD21 -0.10 0.71 0.11 -0.04 7.03 7.71 2knfA12 ASN 49 HD22 -0.07 -0.11 0.05 -0.04 7.74 7.56 2knfA12 TYR 50 H -0.11 0.27 0.12 -0.55 8.29 8.02 2knfA12 TYR 50 HA 0.13 0.07 0.41 -0.75 4.56 4.41 2knfA12 TYR 50 HB2 -0.00 0.08 0.17 -0.04 3.06 3.27 2knfA12 TYR 50 HB3 -0.03 0.06 0.07 -0.04 2.98 3.04 2knfA12 TYR 50 HD2 0.02 0.09 0.01 -0.04 7.15 7.23 2knfA12 TYR 50 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.75 2knfA12 CYS 51 H 0.30 0.78 0.36 -0.55 8.50 9.40 2knfA12 CYS 51 HA 0.53 0.06 0.34 -0.75 4.58 4.75 2knfA12 CYS 51 HB2 0.51 -0.13 -0.01 -0.04 2.97 3.29 2knfA12 CYS 51 HB3 0.32 -0.02 -0.07 -0.04 2.97 3.16 2knfA12 ARG 52 H 0.21 0.67 0.43 -0.55 8.46 9.22 2knfA12 ARG 52 HA 0.03 0.17 0.75 -0.75 4.34 4.53 2knfA12 ARG 52 HB2 -1.28 -0.05 -0.07 -0.04 1.90 0.46 2knfA12 ARG 52 HB3 -0.54 -0.14 0.02 -0.04 1.80 1.09 2knfA12 ARG 52 HG2 -0.40 0.30 -0.38 -0.04 1.67 1.15 2knfA12 ARG 52 HG3 -0.59 -0.11 -0.32 -0.04 1.67 0.60 2knfA12 ARG 52 HD2 -0.24 -0.15 0.18 -0.04 3.22 2.97 2knfA12 ARG 52 HD3 -0.44 0.10 0.35 -0.04 3.22 3.18 2knfA12 ASN 53 H -0.05 0.45 0.08 -0.55 8.53 8.46 2knfA12 ASN 53 HA 0.03 0.16 0.76 -0.75 4.76 4.96 2knfA12 ASN 53 HB2 0.21 0.12 -0.13 -0.04 2.88 3.04 2knfA12 ASN 53 HB3 0.16 -0.11 -0.29 -0.04 2.79 2.51 2knfA12 ASN 53 HD21 0.21 0.50 -0.29 -0.04 7.03 7.41 2knfA12 ASN 53 HD22 0.22 0.12 -0.04 -0.04 7.74 8.00 2knfA12 PRO 54 HA 0.04 0.15 0.38 -0.51 4.44 4.50 2knfA12 PRO 54 HB2 0.50 0.01 -0.01 -0.04 2.28 2.74 2knfA12 PRO 54 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 2knfA12 PRO 54 HG2 0.25 -0.00 -0.02 -0.04 2.03 2.21 2knfA12 PRO 54 HG3 -0.28 0.15 -0.01 -0.04 2.03 1.85 2knfA12 PRO 54 HD2 -0.58 0.11 -0.02 -0.04 3.68 3.16 2knfA12 PRO 54 HD3 -0.74 0.19 -0.21 -0.04 3.65 2.85 2knfA12 ASP 55 H 0.41 0.02 -0.39 -0.55 8.40 7.89 2knfA12 ASP 55 HA 0.24 0.23 0.72 -0.75 4.63 5.07 2knfA12 ASP 55 HB2 -0.01 0.01 0.01 -0.04 2.71 2.67 2knfA12 ASP 55 HB3 0.01 -0.13 -0.11 -0.04 2.70 2.42 2knfA12 GLY 56 H 0.22 0.07 -0.40 -0.55 8.43 7.77 2knfA12 GLY 56 HA2 0.15 0.01 0.18 -0.51 4.01 3.84 2knfA12 GLY 56 HA3 0.10 0.10 0.55 -0.51 4.01 4.26 2knfA12 ASP 57 H 0.13 -0.05 -0.16 -0.55 8.40 7.78 2knfA12 ASP 57 HA 0.01 0.07 0.35 -0.75 4.63 4.31 2knfA12 ASP 57 HB2 -0.24 0.00 0.08 -0.04 2.71 2.50 2knfA12 ASP 57 HB3 0.09 0.15 0.11 -0.04 2.70 3.00 2knfA12 VAL 58 H 0.04 0.16 0.12 -0.55 8.24 8.01 2knfA12 VAL 58 HA 0.06 0.13 0.45 -0.75 4.13 4.01 2knfA12 VAL 58 HB 0.02 -0.01 0.15 -0.04 2.12 2.24 2knfA12 VAL 58 HG13 0.02 0.00 0.10 -0.04 0.97 1.06 2knfA12 VAL 58 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 2knfA12 GLY 59 H 0.14 0.11 -1.21 -0.55 8.43 6.93 2knfA12 GLY 59 HA2 -0.02 0.19 0.74 -0.51 4.01 4.40 2knfA12 GLY 59 HA3 0.05 -0.03 0.22 -0.51 4.01 3.74 2knfA12 GLY 60 H 0.22 0.20 0.12 -0.55 8.43 8.42 2knfA12 GLY 60 HA2 0.14 0.05 0.38 -0.51 4.01 4.07 2knfA12 GLY 60 HA3 0.17 0.23 0.97 -0.51 4.01 4.86 2knfA12 PRO 61 HA 0.32 0.03 0.46 -0.51 4.44 4.74 2knfA12 PRO 61 HB2 0.17 0.03 -0.12 -0.04 2.28 2.31 2knfA12 PRO 61 HB3 0.15 -0.04 0.03 -0.04 2.02 2.12 2knfA12 PRO 61 HG2 -0.00 -0.03 0.07 -0.04 2.03 2.02 2knfA12 PRO 61 HG3 -0.27 -0.03 -0.00 -0.04 2.03 1.68 2knfA12 PRO 61 HD2 0.08 0.14 0.24 -0.04 3.68 4.09 2knfA12 PRO 61 HD3 0.04 0.14 0.06 -0.04 3.65 3.85 2knfA12 TRP 62 H -0.03 0.87 0.48 -0.55 7.97 8.75 2knfA12 TRP 62 HA -0.01 -0.04 1.09 -0.75 4.62 4.91 2knfA12 TRP 62 HB2 -0.19 0.07 0.15 -0.04 3.23 3.21 2knfA12 TRP 62 HB3 -0.51 0.00 -0.23 -0.04 3.23 2.45 2knfA12 TRP 62 HD1 -0.06 0.13 0.26 -0.04 7.22 7.51 2knfA12 TRP 62 HE1 -0.18 -0.41 0.07 -0.04 10.20 9.65 2knfA12 TRP 62 HE3 -0.40 0.18 -0.02 -0.04 7.59 7.31 2knfA12 TRP 62 HZ2 -1.06 -0.12 -0.06 -0.04 7.44 6.16 2knfA12 TRP 62 HZ3 -1.50 0.04 -0.16 -0.04 7.13 5.47 2knfA12 TRP 62 HH2 -1.24 0.01 -0.10 -0.04 7.19 5.82 2knfA12 CYS 63 H 0.27 0.58 0.41 -0.55 8.50 9.22 2knfA12 CYS 63 HA -0.94 0.12 0.44 -0.75 4.58 3.44 2knfA12 CYS 63 HB2 -0.73 0.09 0.16 -0.04 2.97 2.44 2knfA12 CYS 63 HB3 -0.10 0.09 -0.10 -0.04 2.97 2.83 2knfA12 TYR 64 H -0.87 0.26 0.18 -0.55 8.29 7.30 2knfA12 TYR 64 HA -0.10 0.15 1.18 -0.75 4.56 5.05 2knfA12 TYR 64 HB2 -0.63 0.02 0.05 -0.04 3.06 2.45 2knfA12 TYR 64 HB3 -0.41 0.13 0.07 -0.04 2.98 2.73 2knfA12 TYR 64 HD2 -0.18 0.17 -0.08 -0.04 7.15 7.02 2knfA12 TYR 64 HE2 0.45 -0.00 -0.09 -0.04 6.85 7.17 2knfA12 THR 65 H -0.20 0.68 0.18 -0.55 8.28 8.39 2knfA12 THR 65 HA -0.17 0.20 0.70 -0.75 4.39 4.36 2knfA12 THR 65 HB -0.10 -0.03 -0.09 -0.04 4.32 4.06 2knfA12 THR 65 HG23 -0.10 -0.00 -0.39 -0.04 1.22 0.69 2knfA12 THR 66 H -0.10 0.72 0.14 -0.55 8.28 8.49 2knfA12 THR 66 HA 0.04 0.15 0.72 -0.75 4.39 4.55 2knfA12 THR 66 HB 0.01 -0.05 0.21 -0.04 4.32 4.44 2knfA12 THR 66 HG23 -0.04 0.03 -0.06 -0.04 1.22 1.10 2knfA12 ASN 67 H -0.10 0.03 -0.79 -0.55 8.53 7.12 2knfA12 ASN 67 HA 0.05 0.21 0.73 -0.75 4.76 5.00 2knfA12 ASN 67 HB2 -0.01 -0.01 -0.03 -0.04 2.88 2.79 2knfA12 ASN 67 HB3 -0.01 -0.01 0.08 -0.04 2.79 2.81 2knfA12 ASN 67 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 2knfA12 ASN 67 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 2knfA12 PRO 68 HA 0.06 0.16 0.24 -0.51 4.44 4.38 2knfA12 PRO 68 HB2 0.02 -0.01 0.00 -0.04 2.28 2.25 2knfA12 PRO 68 HB3 -0.02 0.04 0.11 -0.04 2.02 2.11 2knfA12 PRO 68 HG2 0.02 0.00 0.06 -0.04 2.03 2.07 2knfA12 PRO 68 HG3 0.03 0.08 0.05 -0.04 2.03 2.15 2knfA12 PRO 68 HD2 0.04 0.04 0.15 -0.04 3.68 3.87 2knfA12 PRO 68 HD3 0.06 0.34 0.33 -0.04 3.65 4.34 2knfA12 ARG 69 H 0.07 -0.08 -0.93 -0.55 8.46 6.98 2knfA12 ARG 69 HA 0.04 0.14 0.72 -0.75 4.34 4.48 2knfA12 ARG 69 HB2 0.02 -0.08 0.05 -0.04 1.90 1.85 2knfA12 ARG 69 HB3 0.02 0.00 -0.03 -0.04 1.80 1.74 2knfA12 ARG 69 HG2 0.02 -0.04 -0.09 -0.04 1.67 1.53 2knfA12 ARG 69 HG3 0.01 -0.01 -0.03 -0.04 1.67 1.61 2knfA12 ARG 69 HD2 0.02 0.08 -0.05 -0.04 3.22 3.23 2knfA12 ARG 69 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 2knfA12 LYS 70 H 0.05 0.11 0.02 -0.55 8.42 8.04 2knfA12 LYS 70 HA 0.05 0.19 0.84 -0.75 4.32 4.65 2knfA12 LYS 70 HB2 -0.06 0.01 0.06 -0.04 1.87 1.84 2knfA12 LYS 70 HB3 -0.02 -0.02 -0.09 -0.04 1.79 1.62 2knfA12 LYS 70 HG2 -0.04 0.01 -0.06 -0.04 1.46 1.34 2knfA12 LYS 70 HG3 -0.09 0.02 -0.40 -0.04 1.46 0.95 2knfA12 LYS 70 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.54 2knfA12 LYS 70 HD3 -0.05 -0.07 -0.11 -0.04 1.68 1.41 2knfA12 LYS 70 HE2 -0.11 0.10 -0.05 -0.04 2.99 2.89 2knfA12 LYS 70 HE3 -0.07 0.03 -0.03 -0.04 2.99 2.89 2knfA12 LEU 71 H 0.07 0.09 0.17 -0.55 8.37 8.16 2knfA12 LEU 71 HA 0.16 0.23 0.59 -0.75 4.35 4.58 2knfA12 LEU 71 HB2 0.23 0.04 0.06 -0.04 1.64 1.93 2knfA12 LEU 71 HB3 0.26 -0.06 0.17 -0.04 1.64 1.98 2knfA12 LEU 71 HG 0.57 -0.00 -0.20 -0.04 1.64 1.96 2knfA12 LEU 71 HD13 0.20 0.03 -0.04 -0.04 0.93 1.07 2knfA12 LEU 71 HD23 0.27 -0.01 -0.03 -0.04 0.89 1.09 2knfA12 TYR 72 H 0.04 0.11 0.18 -0.55 8.29 8.07 2knfA12 TYR 72 HA -0.11 0.12 1.03 -0.75 4.56 4.84 2knfA12 TYR 72 HB2 -0.28 0.29 0.18 -0.04 3.06 3.21 2knfA12 TYR 72 HB3 -0.15 -0.05 -0.18 -0.04 2.98 2.56 2knfA12 TYR 72 HD2 -0.15 0.02 -0.04 -0.04 7.15 6.93 2knfA12 TYR 72 HE2 -0.50 -0.01 -0.08 -0.04 6.85 6.22 2knfA12 ASP 73 H 0.02 0.61 0.28 -0.55 8.40 8.77 2knfA12 ASP 73 HA -0.32 0.13 0.59 -0.75 4.63 4.27 2knfA12 ASP 73 HB2 -0.11 0.05 -0.28 -0.04 2.71 2.33 2knfA12 ASP 73 HB3 -0.03 -0.01 -0.09 -0.04 2.70 2.52 2knfA12 TYR 74 H 0.24 0.09 0.19 -0.55 8.29 8.26 2knfA12 TYR 74 HA 0.23 0.18 0.89 -0.75 4.56 5.10 2knfA12 TYR 74 HB2 0.02 -0.11 0.08 -0.04 3.06 3.01 2knfA12 TYR 74 HB3 0.07 0.26 0.09 -0.04 2.98 3.36 2knfA12 TYR 74 HD2 0.03 0.02 -0.21 -0.04 7.15 6.95 2knfA12 TYR 74 HE2 -0.02 -0.06 -0.16 -0.04 6.85 6.56 2knfA12 CYS 75 H 0.22 0.72 0.30 -0.55 8.50 9.19 2knfA12 CYS 75 HA 0.08 0.01 0.88 -0.75 4.58 4.79 2knfA12 CYS 75 HB2 0.11 0.03 -0.08 -0.04 2.97 2.99 2knfA12 CYS 75 HB3 0.09 -0.00 0.02 -0.04 2.97 3.04 2knfA12 ASP 76 H 0.04 0.29 -0.02 -0.55 8.40 8.17 2knfA12 ASP 76 HA 0.01 0.19 0.41 -0.75 4.63 4.48 2knfA12 ASP 76 HB2 -0.00 0.01 0.15 -0.04 2.71 2.83 2knfA12 ASP 76 HB3 0.01 -0.01 -0.00 -0.04 2.70 2.67 2knfA12 VAL 77 H -0.03 0.17 -0.74 -0.55 8.24 7.08 2knfA12 VAL 77 HA -0.06 0.15 0.56 -0.75 4.13 4.03 2knfA12 VAL 77 HB -0.07 -0.09 -0.02 -0.04 2.12 1.90 2knfA12 VAL 77 HG13 -0.46 0.01 -0.08 -0.04 0.97 0.40 2knfA12 VAL 77 HG23 -0.41 0.04 -0.18 -0.04 0.95 0.36 2knfA12 PRO 78 HA -0.08 0.07 0.33 -0.51 4.44 4.25 2knfA12 PRO 78 HB2 -0.08 0.07 -0.09 -0.04 2.28 2.14 2knfA12 PRO 78 HB3 -0.05 0.05 0.11 -0.04 2.02 2.09 2knfA12 PRO 78 HG2 -0.08 -0.01 0.04 -0.04 2.03 1.95 2knfA12 PRO 78 HG3 -0.04 0.04 0.08 -0.04 2.03 2.07 2knfA12 PRO 78 HD2 -0.06 0.09 0.31 -0.04 3.68 3.98 2knfA12 PRO 78 HD3 -0.04 0.29 0.32 -0.04 3.65 4.18 2knfA12 GLN 79 H -0.08 0.14 0.12 -0.55 8.47 8.10 2knfA12 GLN 79 HA -0.14 0.23 0.64 -0.75 4.36 4.34 2knfA12 GLN 79 HB2 -0.06 0.07 0.10 -0.04 2.15 2.22 2knfA12 GLN 79 HB3 -0.06 -0.02 0.13 -0.04 2.02 2.03 2knfA12 GLN 79 HG2 -0.03 0.06 -0.13 -0.04 2.40 2.25 2knfA12 GLN 79 HG3 -0.07 -0.12 -0.58 -0.04 2.39 1.58 2knfA12 GLN 79 HE21 -0.05 0.01 0.02 -0.04 6.97 6.91 2knfA12 GLN 79 HE22 -0.02 0.17 -0.02 -0.04 7.69 7.77 2knfA12 CYS 80 H -0.32 0.76 0.18 -0.55 8.50 8.57 2knfA12 CYS 80 HA -0.27 0.10 0.38 -0.75 4.58 4.03 2knfA12 CYS 80 HB2 -0.71 -0.08 -0.87 -0.04 2.97 1.26 2knfA12 CYS 80 HB3 -2.12 -0.01 -0.37 -0.04 2.97 0.43 2knfA12 ALA 81 H -0.28 0.19 -0.07 -0.55 8.40 7.69 2knfA12 ALA 81 HA 0.11 0.18 0.44 -0.75 4.34 4.32 2knfA12 ALA 81 HB3 0.27 -0.02 0.13 -0.04 1.41 1.75 2knfA12 ALA 82 H -0.06 0.45 -0.94 -0.55 8.40 7.31 2knfA12 ALA 82 HA -0.01 0.14 0.50 -0.75 4.34 4.23 2knfA12 ALA 82 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.35