============================================================================= 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 3 0.840 -2.461 2.278 -16.331 -99.200 -91.000 PHE 30 1.000 0.266 0.680 -9.472 -99.200 -91.000 TYR 33 0.840 5.129 3.042 -3.932 -99.200 -91.000 PHE 34 1.000 2.655 -2.905 -3.446 -99.200 -91.000 TRP 43 1.040 4.878 -7.343 -9.608 -99.200 -91.000 TRP6 43 1.020 4.610 -5.085 -10.378 -99.200 -91.000 TYR 45 0.840 -0.124 -3.213 -17.339 -99.200 -91.000 PHE 52 1.000 0.501 -3.278 -12.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2klkA4 MET 1 HA -0.04 -0.02 0.14 -0.75 4.52 3.84 2klkA4 MET 1 HB2 -0.10 -0.05 0.12 -0.04 2.15 2.08 2klkA4 MET 1 HB3 -0.09 -0.03 0.06 -0.04 2.03 1.93 2klkA4 MET 1 HG2 -0.27 0.07 0.04 -0.04 2.63 2.43 2klkA4 MET 1 HG3 -0.18 -0.03 0.01 -0.04 2.56 2.32 2klkA4 MET 1 HE3 0.02 -0.06 0.03 -0.04 2.10 2.05 2klkA4 GLN 2 H -0.14 0.07 0.09 -0.55 8.47 7.94 2klkA4 GLN 2 HA -0.00 -0.02 0.51 -0.75 4.36 4.09 2klkA4 GLN 2 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2klkA4 GLN 2 HB3 -0.06 0.01 0.07 -0.04 2.02 2.00 2klkA4 GLN 2 HG2 0.02 -0.03 -0.07 -0.04 2.40 2.29 2klkA4 GLN 2 HG3 0.02 0.08 -0.22 -0.04 2.39 2.24 2klkA4 GLN 2 HE21 0.05 0.04 -0.09 -0.04 6.97 6.92 2klkA4 GLN 2 HE22 0.08 -0.30 -0.23 -0.04 7.69 7.21 2klkA4 TYR 3 H 0.25 0.39 0.22 -0.55 8.29 8.60 2klkA4 TYR 3 HA 0.18 0.11 0.83 -0.75 4.56 4.93 2klkA4 TYR 3 HB2 0.37 0.12 0.16 -0.04 3.06 3.67 2klkA4 TYR 3 HB3 0.54 -0.04 0.03 -0.04 2.98 3.47 2klkA4 TYR 3 HD2 0.26 -0.04 0.16 -0.04 7.15 7.49 2klkA4 TYR 3 HE2 0.21 -0.07 0.03 -0.04 6.85 6.98 2klkA4 LYS 4 H 0.30 0.14 -0.16 -0.55 8.42 8.14 2klkA4 LYS 4 HA 0.12 0.12 1.01 -0.75 4.32 4.82 2klkA4 LYS 4 HB2 0.05 0.02 -0.16 -0.04 1.87 1.74 2klkA4 LYS 4 HB3 0.03 0.16 0.15 -0.04 1.79 2.09 2klkA4 LYS 4 HG2 -0.03 -0.04 -0.21 -0.04 1.46 1.13 2klkA4 LYS 4 HG3 0.01 0.06 0.10 -0.04 1.46 1.59 2klkA4 LYS 4 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 2klkA4 LYS 4 HD3 -0.02 0.03 0.00 -0.04 1.68 1.65 2klkA4 LYS 4 HE2 -0.03 -0.02 -0.05 -0.04 2.99 2.85 2klkA4 LYS 4 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2klkA4 LEU 5 H -0.10 0.90 0.31 -0.55 8.37 8.94 2klkA4 LEU 5 HA -0.41 0.07 0.82 -0.75 4.35 4.08 2klkA4 LEU 5 HB2 -0.98 -0.01 -0.09 -0.04 1.64 0.51 2klkA4 LEU 5 HB3 -0.24 -0.22 0.15 -0.04 1.64 1.28 2klkA4 LEU 5 HG -0.33 -0.03 -0.13 -0.04 1.64 1.11 2klkA4 LEU 5 HD13 -0.59 0.01 -0.49 -0.04 0.93 -0.18 2klkA4 LEU 5 HD23 -0.96 0.01 -0.08 -0.04 0.89 -0.18 2klkA4 ILE 6 H -0.24 0.37 0.17 -0.55 8.25 8.00 2klkA4 ILE 6 HA -0.14 0.16 1.07 -0.75 4.18 4.51 2klkA4 ILE 6 HB -0.14 0.07 0.38 -0.04 1.89 2.16 2klkA4 ILE 6 HG12 -0.08 0.01 -0.02 -0.04 1.49 1.36 2klkA4 ILE 6 HG13 -0.10 -0.06 -0.07 -0.04 1.21 0.94 2klkA4 ILE 6 HG23 -0.09 -0.01 0.00 -0.04 0.93 0.79 2klkA4 ILE 6 HD13 -0.07 -0.00 0.01 -0.04 0.88 0.77 2klkA4 LEU 7 H -0.15 0.68 0.39 -0.55 8.37 8.75 2klkA4 LEU 7 HA -0.30 0.07 0.93 -0.75 4.35 4.30 2klkA4 LEU 7 HB2 -0.27 -0.04 -0.25 -0.04 1.64 1.04 2klkA4 LEU 7 HB3 -0.12 -0.12 0.12 -0.04 1.64 1.48 2klkA4 LEU 7 HG -0.10 0.09 -0.49 -0.04 1.64 1.10 2klkA4 LEU 7 HD13 -0.40 -0.01 -0.14 -0.04 0.93 0.34 2klkA4 LEU 7 HD23 0.01 -0.03 -0.46 -0.04 0.89 0.36 2klkA4 ASN 8 H -0.16 0.25 0.22 -0.55 8.53 8.30 2klkA4 ASN 8 HA -0.06 0.13 1.06 -0.75 4.76 5.15 2klkA4 ASN 8 HB2 -0.06 -0.04 0.29 -0.04 2.88 3.04 2klkA4 ASN 8 HB3 -0.04 -0.03 0.12 -0.04 2.79 2.80 2klkA4 ASN 8 HD21 -0.10 0.42 -0.05 -0.04 7.03 7.26 2klkA4 ASN 8 HD22 -0.11 -0.11 -0.12 -0.04 7.74 7.36 2klkA4 GLY 9 H -0.02 0.34 0.28 -0.55 8.43 8.47 2klkA4 GLY 9 HA2 0.00 -0.02 0.45 -0.51 4.01 3.94 2klkA4 GLY 9 HA3 0.01 0.04 0.45 -0.51 4.01 3.99 2klkA4 LYS 10 H 0.02 0.06 0.21 -0.55 8.42 8.16 2klkA4 LYS 10 HA 0.01 0.23 0.83 -0.75 4.32 4.63 2klkA4 LYS 10 HB2 0.02 -0.04 0.15 -0.04 1.87 1.95 2klkA4 LYS 10 HB3 0.01 0.06 0.05 -0.04 1.79 1.87 2klkA4 LYS 10 HG2 0.01 -0.11 0.00 -0.04 1.46 1.32 2klkA4 LYS 10 HG3 0.01 0.06 0.02 -0.04 1.46 1.51 2klkA4 LYS 10 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 2klkA4 LYS 10 HD3 0.00 0.07 -0.27 -0.04 1.68 1.45 2klkA4 LYS 10 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2klkA4 LYS 10 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 2klkA4 THR 11 H 0.03 0.02 0.16 -0.55 8.28 7.94 2klkA4 THR 11 HA 0.02 0.16 0.54 -0.75 4.39 4.35 2klkA4 THR 11 HB 0.04 -0.01 0.06 -0.04 4.32 4.36 2klkA4 THR 11 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 2klkA4 LEU 12 H 0.03 -0.02 -0.33 -0.55 8.37 7.50 2klkA4 LEU 12 HA 0.03 0.19 0.63 -0.75 4.35 4.45 2klkA4 LEU 12 HB2 0.07 0.03 -0.30 -0.04 1.64 1.40 2klkA4 LEU 12 HB3 0.07 -0.07 -0.16 -0.04 1.64 1.45 2klkA4 LEU 12 HG 0.06 0.02 -0.11 -0.04 1.64 1.58 2klkA4 LEU 12 HD13 0.06 0.02 0.05 -0.04 0.93 1.02 2klkA4 LEU 12 HD23 0.19 -0.01 -0.12 -0.04 0.89 0.90 2klkA4 LYS 13 H 0.02 0.30 0.11 -0.55 8.42 8.29 2klkA4 LYS 13 HA -0.03 0.13 0.54 -0.75 4.32 4.20 2klkA4 LYS 13 HB2 -0.00 -0.02 -0.04 -0.04 1.87 1.76 2klkA4 LYS 13 HB3 -0.02 0.03 0.07 -0.04 1.79 1.84 2klkA4 LYS 13 HG2 -0.02 -0.05 0.12 -0.04 1.46 1.47 2klkA4 LYS 13 HG3 -0.00 -0.03 -0.71 -0.04 1.46 0.67 2klkA4 LYS 13 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.55 2klkA4 LYS 13 HD3 -0.01 -0.03 0.03 -0.04 1.68 1.63 2klkA4 LYS 13 HE2 -0.00 0.11 0.10 -0.04 2.99 3.16 2klkA4 LYS 13 HE3 -0.01 -0.08 0.05 -0.04 2.99 2.92 2klkA4 GLY 14 H -0.05 0.41 0.27 -0.55 8.43 8.52 2klkA4 GLY 14 HA2 -0.01 0.06 0.34 -0.51 4.01 3.89 2klkA4 GLY 14 HA3 -0.00 0.11 0.59 -0.51 4.01 4.20 2klkA4 GLU 15 H -0.01 0.24 0.17 -0.55 8.60 8.45 2klkA4 GLU 15 HA -0.09 0.25 0.91 -0.75 4.29 4.61 2klkA4 GLU 15 HB2 -0.02 -0.06 0.11 -0.04 2.09 2.07 2klkA4 GLU 15 HB3 -0.04 0.09 0.06 -0.04 1.99 2.06 2klkA4 GLU 15 HG2 -0.07 0.01 0.20 -0.04 2.34 2.44 2klkA4 GLU 15 HG3 -0.05 -0.08 -0.49 -0.04 2.34 1.68 2klkA4 THR 16 H -0.08 0.50 0.32 -0.55 8.28 8.46 2klkA4 THR 16 HA 0.04 0.21 0.95 -0.75 4.39 4.84 2klkA4 THR 16 HB 0.11 0.03 0.10 -0.04 4.32 4.51 2klkA4 THR 16 HG23 0.12 0.01 -0.16 -0.04 1.22 1.15 2klkA4 THR 17 H 0.10 0.26 0.20 -0.55 8.28 8.29 2klkA4 THR 17 HA 0.20 0.12 0.86 -0.75 4.39 4.81 2klkA4 THR 17 HB 0.07 -0.03 0.03 -0.04 4.32 4.35 2klkA4 THR 17 HG23 0.08 0.01 0.06 -0.04 1.22 1.33 2klkA4 THR 18 H 0.32 0.52 0.18 -0.55 8.28 8.75 2klkA4 THR 18 HA 0.06 0.12 0.69 -0.75 4.39 4.51 2klkA4 THR 18 HB -0.03 0.00 -0.35 -0.04 4.32 3.90 2klkA4 THR 18 HG23 -0.41 -0.03 -0.17 -0.04 1.22 0.57 2klkA4 GLU 19 H 0.06 0.25 0.15 -0.55 8.60 8.51 2klkA4 GLU 19 HA 0.22 0.21 0.97 -0.75 4.29 4.94 2klkA4 GLU 19 HB2 0.05 -0.05 0.00 -0.04 2.09 2.05 2klkA4 GLU 19 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 2klkA4 GLU 19 HG2 0.07 0.16 -0.25 -0.04 2.34 2.29 2klkA4 GLU 19 HG3 0.05 0.06 -0.42 -0.04 2.34 2.00 2klkA4 ALA 20 H 0.27 0.26 0.08 -0.55 8.40 8.46 2klkA4 ALA 20 HA 0.01 0.23 0.79 -0.75 4.34 4.62 2klkA4 ALA 20 HB3 -0.04 -0.01 -0.01 -0.04 1.41 1.32 2klkA4 VAL 21 H 0.01 0.08 0.14 -0.55 8.24 7.92 2klkA4 VAL 21 HA 0.04 0.15 0.42 -0.75 4.13 3.98 2klkA4 VAL 21 HB 0.01 0.04 0.13 -0.04 2.12 2.26 2klkA4 VAL 21 HG13 0.00 -0.02 0.07 -0.04 0.97 0.98 2klkA4 VAL 21 HG23 0.02 0.01 -0.02 -0.04 0.95 0.92 2klkA4 ASP 22 H 0.03 0.04 -0.03 -0.55 8.40 7.90 2klkA4 ASP 22 HA 0.14 0.33 0.42 -0.75 4.63 4.78 2klkA4 ASP 22 HB2 0.07 0.25 0.11 -0.04 2.71 3.09 2klkA4 ASP 22 HB3 0.04 -0.05 -0.18 -0.04 2.70 2.47 2klkA4 ALA 23 H 0.17 0.32 0.14 -0.55 8.40 8.48 2klkA4 ALA 23 HA -0.29 0.15 0.38 -0.75 4.34 3.82 2klkA4 ALA 23 HB3 0.24 0.04 0.10 -0.04 1.41 1.76 2klkA4 ALA 24 H 0.03 0.11 -0.27 -0.55 8.40 7.73 2klkA4 ALA 24 HA -0.01 0.11 0.30 -0.75 4.34 3.99 2klkA4 ALA 24 HB3 0.01 0.03 0.02 -0.04 1.41 1.42 2klkA4 THR 25 H -0.04 0.22 -0.41 -0.55 8.28 7.51 2klkA4 THR 25 HA -0.06 0.15 0.59 -0.75 4.39 4.32 2klkA4 THR 25 HB -0.04 -0.12 0.22 -0.04 4.32 4.34 2klkA4 THR 25 HG23 -0.06 0.01 -0.02 -0.04 1.22 1.10 2klkA4 ALA 26 H -0.17 0.52 0.07 -0.55 8.40 8.27 2klkA4 ALA 26 HA -0.34 -0.01 0.29 -0.75 4.34 3.52 2klkA4 ALA 26 HB3 -0.50 0.02 0.06 -0.04 1.41 0.95 2klkA4 GLU 27 H -0.20 0.34 -0.67 -0.55 8.60 7.52 2klkA4 GLU 27 HA 0.15 0.04 0.39 -0.75 4.29 4.12 2klkA4 GLU 27 HB2 -0.04 0.13 0.04 -0.04 2.09 2.18 2klkA4 GLU 27 HB3 0.09 -0.02 -0.05 -0.04 1.99 1.97 2klkA4 GLU 27 HG2 -0.17 -0.02 -0.19 -0.04 2.34 1.91 2klkA4 GLU 27 HG3 -0.43 -0.05 -0.08 -0.04 2.34 1.75 2klkA4 LYS 28 H -0.07 0.22 -0.21 -0.55 8.42 7.81 2klkA4 LYS 28 HA -0.03 0.03 0.36 -0.75 4.32 3.93 2klkA4 LYS 28 HB2 -0.04 0.20 0.26 -0.04 1.87 2.24 2klkA4 LYS 28 HB3 -0.06 -0.06 0.18 -0.04 1.79 1.81 2klkA4 LYS 28 HG2 -0.04 -0.01 -0.09 -0.04 1.46 1.28 2klkA4 LYS 28 HG3 -0.04 0.00 0.01 -0.04 1.46 1.40 2klkA4 LYS 28 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 2klkA4 LYS 28 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.57 2klkA4 LYS 28 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 2klkA4 LYS 28 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.85 2klkA4 VAL 29 H -0.16 0.70 -0.02 -0.55 8.24 8.21 2klkA4 VAL 29 HA -0.02 0.06 0.36 -0.75 4.13 3.78 2klkA4 VAL 29 HB -0.18 -0.01 0.02 -0.04 2.12 1.91 2klkA4 VAL 29 HG13 -0.77 0.07 -0.02 -0.04 0.97 0.20 2klkA4 VAL 29 HG23 -0.16 -0.00 -0.12 -0.04 0.95 0.63 2klkA4 PHE 30 H -0.46 0.34 -0.17 -0.55 8.34 7.49 2klkA4 PHE 30 HA 0.04 -0.05 0.32 -0.75 4.62 4.18 2klkA4 PHE 30 HB2 -0.34 0.22 0.05 -0.04 3.15 3.04 2klkA4 PHE 30 HB3 -0.21 -0.05 -0.04 -0.04 3.06 2.72 2klkA4 PHE 30 HD2 -0.48 0.03 -0.05 -0.04 7.28 6.74 2klkA4 PHE 30 HE2 0.04 -0.05 -0.20 -0.04 7.38 7.13 2klkA4 PHE 30 HZ 0.05 -0.08 -0.27 -0.04 7.32 6.99 2klkA4 LYS 31 H 0.21 0.35 -0.63 -0.55 8.42 7.79 2klkA4 LYS 31 HA -0.39 -0.01 0.24 -0.75 4.32 3.41 2klkA4 LYS 31 HB2 -0.08 0.20 0.12 -0.04 1.87 2.07 2klkA4 LYS 31 HB3 -0.09 0.10 0.00 -0.04 1.79 1.77 2klkA4 LYS 31 HG2 -0.23 -0.05 -0.03 -0.04 1.46 1.11 2klkA4 LYS 31 HG3 -0.48 -0.02 0.07 -0.04 1.46 0.99 2klkA4 LYS 31 HD2 -1.08 0.01 -0.04 -0.04 1.69 0.53 2klkA4 LYS 31 HD3 -0.25 -0.05 -0.07 -0.04 1.68 1.28 2klkA4 LYS 31 HE2 -1.15 0.03 -0.03 -0.04 2.99 1.79 2klkA4 LYS 31 HE3 -0.43 -0.03 -0.04 -0.04 2.99 2.45 2klkA4 GLN 32 H 0.15 0.47 -0.69 -0.55 8.47 7.86 2klkA4 GLN 32 HA -0.03 0.06 0.57 -0.75 4.36 4.21 2klkA4 GLN 32 HB2 0.07 0.09 0.20 -0.04 2.15 2.47 2klkA4 GLN 32 HB3 0.09 -0.08 0.03 -0.04 2.02 2.02 2klkA4 GLN 32 HG2 -0.08 -0.06 -0.02 -0.04 2.40 2.20 2klkA4 GLN 32 HG3 -0.08 -0.01 0.04 -0.04 2.39 2.30 2klkA4 GLN 32 HE21 -0.05 -0.01 -0.03 -0.04 6.97 6.83 2klkA4 GLN 32 HE22 -0.06 -0.02 -0.01 -0.04 7.69 7.56 2klkA4 TYR 33 H 0.46 0.30 -0.00 -0.55 8.29 8.50 2klkA4 TYR 33 HA -0.20 0.07 0.49 -0.75 4.56 4.16 2klkA4 TYR 33 HB2 -0.35 0.01 0.14 -0.04 3.06 2.82 2klkA4 TYR 33 HB3 -0.93 -0.03 -0.06 -0.04 2.98 1.91 2klkA4 TYR 33 HD2 -0.15 0.11 0.00 -0.04 7.15 7.07 2klkA4 TYR 33 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.70 2klkA4 PHE 34 H 0.29 0.46 0.04 -0.55 8.34 8.58 2klkA4 PHE 34 HA 0.20 0.00 0.65 -0.75 4.62 4.72 2klkA4 PHE 34 HB2 0.49 0.11 0.07 -0.04 3.15 3.78 2klkA4 PHE 34 HB3 0.27 -0.08 0.08 -0.04 3.06 3.29 2klkA4 PHE 34 HD2 0.14 0.03 -0.04 -0.04 7.28 7.37 2klkA4 PHE 34 HE2 0.04 -0.00 -0.11 -0.04 7.38 7.27 2klkA4 PHE 34 HZ 0.05 0.01 -0.14 -0.04 7.32 7.20 2klkA4 ASN 35 H 0.09 0.32 -0.62 -0.55 8.53 7.78 2klkA4 ASN 35 HA 0.03 0.22 0.81 -0.75 4.76 5.07 2klkA4 ASN 35 HB2 -0.21 -0.01 0.06 -0.04 2.88 2.68 2klkA4 ASN 35 HB3 -0.06 0.25 -0.10 -0.04 2.79 2.84 2klkA4 ASN 35 HD21 -0.14 -0.01 0.04 -0.04 7.03 6.89 2klkA4 ASN 35 HD22 -0.08 -0.06 0.01 -0.04 7.74 7.57 2klkA4 ASP 36 H 0.08 -0.04 -0.01 -0.55 8.40 7.87 2klkA4 ASP 36 HA 0.04 0.19 0.46 -0.75 4.63 4.56 2klkA4 ASP 36 HB2 -0.01 0.24 -0.03 -0.04 2.71 2.87 2klkA4 ASP 36 HB3 -0.02 0.01 -0.12 -0.04 2.70 2.53 2klkA4 ASN 37 H 0.05 0.07 0.15 -0.55 8.53 8.25 2klkA4 ASN 37 HA 0.02 0.12 0.32 -0.75 4.76 4.46 2klkA4 ASN 37 HB2 0.08 -0.00 0.24 -0.04 2.88 3.15 2klkA4 ASN 37 HB3 -0.00 0.09 0.16 -0.04 2.79 2.99 2klkA4 ASN 37 HD21 -0.19 -0.02 0.00 -0.04 7.03 6.78 2klkA4 ASN 37 HD22 -0.17 -0.05 -0.15 -0.04 7.74 7.32 2klkA4 GLY 38 H 0.04 1.82 1.17 -0.55 8.43 10.91 2klkA4 GLY 38 HA2 0.04 0.07 0.36 -0.51 4.01 3.97 2klkA4 GLY 38 HA3 0.04 0.01 0.35 -0.51 4.01 3.90 2klkA4 VAL 39 H 0.11 0.57 -1.34 -0.55 8.24 7.02 2klkA4 VAL 39 HA 0.08 0.03 0.36 -0.75 4.13 3.85 2klkA4 VAL 39 HB 0.22 -0.09 -0.07 -0.04 2.12 2.15 2klkA4 VAL 39 HG13 0.13 -0.01 -0.17 -0.04 0.97 0.87 2klkA4 VAL 39 HG23 0.12 0.02 0.01 -0.04 0.95 1.07 2klkA4 ASP 40 H 0.16 -0.10 -0.53 -0.55 8.40 7.37 2klkA4 ASP 40 HA 0.18 0.05 -0.02 -0.75 4.63 4.09 2klkA4 ASP 40 HB2 0.06 0.07 -0.01 -0.04 2.71 2.79 2klkA4 ASP 40 HB3 0.07 -0.11 -0.31 -0.04 2.70 2.31 2klkA4 GLY 41 H 0.20 -0.28 -1.02 -0.55 8.43 6.79 2klkA4 GLY 41 HA2 0.11 0.35 0.30 -0.51 4.01 4.26 2klkA4 GLY 41 HA3 0.11 -0.36 -0.25 -0.51 4.01 3.00 2klkA4 GLU 42 H 0.08 0.63 0.42 -0.55 8.60 9.20 2klkA4 GLU 42 HA 0.19 0.09 0.67 -0.75 4.29 4.49 2klkA4 GLU 42 HB2 0.06 0.07 0.24 -0.04 2.09 2.42 2klkA4 GLU 42 HB3 0.05 -0.04 0.05 -0.04 1.99 2.01 2klkA4 GLU 42 HG2 0.06 -0.05 0.03 -0.04 2.34 2.34 2klkA4 GLU 42 HG3 0.11 0.02 0.11 -0.04 2.34 2.54 2klkA4 TRP 43 H 0.38 0.13 0.23 -0.55 7.97 8.16 2klkA4 TRP 43 HA 0.10 0.18 0.87 -0.75 4.62 5.02 2klkA4 TRP 43 HB2 0.08 0.01 0.13 -0.04 3.23 3.41 2klkA4 TRP 43 HB3 0.14 -0.04 -0.09 -0.04 3.23 3.20 2klkA4 TRP 43 HD1 0.07 0.18 -0.38 -0.04 7.22 7.05 2klkA4 TRP 43 HE1 0.12 0.21 -0.08 -0.04 10.20 10.41 2klkA4 TRP 43 HE3 0.32 -0.04 -0.09 -0.04 7.59 7.75 2klkA4 TRP 43 HZ2 0.17 0.01 -0.27 -0.04 7.44 7.30 2klkA4 TRP 43 HZ3 -0.02 0.02 -0.04 -0.04 7.13 7.05 2klkA4 TRP 43 HH2 -0.10 -0.20 -0.63 -0.04 7.19 6.23 2klkA4 THR 44 H -0.11 0.25 0.31 -0.55 8.28 8.18 2klkA4 THR 44 HA 0.09 0.13 0.72 -0.75 4.39 4.58 2klkA4 THR 44 HB -0.09 -0.09 -0.04 -0.04 4.32 4.05 2klkA4 THR 44 HG23 -0.02 -0.01 0.04 -0.04 1.22 1.19 2klkA4 TYR 45 H -0.03 0.25 0.18 -0.55 8.29 8.13 2klkA4 TYR 45 HA -1.03 0.24 0.91 -0.75 4.56 3.92 2klkA4 TYR 45 HB2 -0.43 0.09 -0.11 -0.04 3.06 2.57 2klkA4 TYR 45 HB3 -0.11 -0.04 -0.03 -0.04 2.98 2.76 2klkA4 TYR 45 HD2 -0.51 0.10 0.06 -0.04 7.15 6.77 2klkA4 TYR 45 HE2 0.12 0.04 -0.07 -0.04 6.85 6.90 2klkA4 ASP 46 H -0.22 0.77 0.34 -0.55 8.40 8.74 2klkA4 ASP 46 HA -0.46 0.10 0.89 -0.75 4.63 4.42 2klkA4 ASP 46 HB2 -0.17 0.05 -0.03 -0.04 2.71 2.51 2klkA4 ASP 46 HB3 -0.17 0.06 -0.14 -0.04 2.70 2.41 2klkA4 ASP 47 H -0.45 0.17 0.15 -0.55 8.40 7.73 2klkA4 ASP 47 HA 0.17 0.18 0.64 -0.75 4.63 4.87 2klkA4 ASP 47 HB2 -0.13 -0.09 0.20 -0.04 2.71 2.65 2klkA4 ASP 47 HB3 0.07 0.07 0.01 -0.04 2.70 2.81 2klkA4 ALA 48 H -0.10 0.10 0.13 -0.55 8.40 7.98 2klkA4 ALA 48 HA -0.03 0.17 0.49 -0.75 4.34 4.21 2klkA4 ALA 48 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 2klkA4 THR 49 H -0.07 -0.01 -0.68 -0.55 8.28 6.97 2klkA4 THR 49 HA -0.05 0.24 0.72 -0.75 4.39 4.56 2klkA4 THR 49 HB -0.05 0.06 0.03 -0.04 4.32 4.32 2klkA4 THR 49 HG23 -0.07 -0.03 -0.26 -0.04 1.22 0.82 2klkA4 LYS 50 H -0.04 0.18 -0.30 -0.55 8.42 7.70 2klkA4 LYS 50 HA 0.05 0.08 0.46 -0.75 4.32 4.15 2klkA4 LYS 50 HB2 -0.03 0.05 -0.04 -0.04 1.87 1.81 2klkA4 LYS 50 HB3 -0.03 -0.05 -0.05 -0.04 1.79 1.62 2klkA4 LYS 50 HG2 -0.12 -0.09 -0.03 -0.04 1.46 1.18 2klkA4 LYS 50 HG3 -0.23 0.11 0.07 -0.04 1.46 1.37 2klkA4 LYS 50 HD2 -0.08 -0.07 -0.45 -0.04 1.69 1.06 2klkA4 LYS 50 HD3 -0.05 0.04 -0.56 -0.04 1.68 1.06 2klkA4 LYS 50 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.80 2klkA4 LYS 50 HE3 -0.05 0.03 -0.08 -0.04 2.99 2.84 2klkA4 THR 51 H 0.14 0.42 0.22 -0.55 8.28 8.50 2klkA4 THR 51 HA 0.04 0.18 0.77 -0.75 4.39 4.63 2klkA4 THR 51 HB -0.08 -0.14 -0.20 -0.04 4.32 3.86 2klkA4 THR 51 HG23 -0.06 0.02 0.02 -0.04 1.22 1.15 2klkA4 PHE 52 H -0.04 0.33 0.37 -0.55 8.34 8.45 2klkA4 PHE 52 HA -0.14 0.17 0.80 -0.75 4.62 4.69 2klkA4 PHE 52 HB2 -0.58 0.10 0.13 -0.04 3.15 2.75 2klkA4 PHE 52 HB3 -0.66 -0.05 0.04 -0.04 3.06 2.35 2klkA4 PHE 52 HD2 -0.45 -0.04 -0.02 -0.04 7.28 6.73 2klkA4 PHE 52 HE2 0.02 -0.04 -0.12 -0.04 7.38 7.20 2klkA4 PHE 52 HZ -0.31 -0.07 -0.01 -0.04 7.32 6.90 2klkA4 THR 53 H -0.17 0.38 0.17 -0.55 8.28 8.11 2klkA4 THR 53 HA -0.20 0.19 0.98 -0.75 4.39 4.61 2klkA4 THR 53 HB -0.11 -0.00 0.03 -0.04 4.32 4.19 2klkA4 THR 53 HG23 -0.10 0.02 -0.09 -0.04 1.22 1.01 2klkA4 VAL 54 H -0.30 0.62 0.32 -0.55 8.24 8.34 2klkA4 VAL 54 HA -0.33 0.33 0.82 -0.75 4.13 4.20 2klkA4 VAL 54 HB -0.41 -0.08 0.24 -0.04 2.12 1.83 2klkA4 VAL 54 HG13 -0.10 0.01 -0.15 -0.04 0.97 0.69 2klkA4 VAL 54 HG23 -0.72 -0.01 -0.09 -0.04 0.95 0.09 2klkA4 THR 55 H -0.02 0.25 0.11 -0.55 8.28 8.07 2klkA4 THR 55 HA -0.03 0.24 0.96 -0.75 4.39 4.80 2klkA4 THR 55 HB 0.00 0.03 0.15 -0.04 4.32 4.46 2klkA4 THR 55 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2klkA4 GLU 56 H 0.00 0.66 0.19 -0.55 8.60 8.91 2klkA4 GLU 56 HA 0.06 0.27 0.26 -0.75 4.29 4.12 2klkA4 GLU 56 HB2 0.03 -0.04 0.31 -0.04 2.09 2.35 2klkA4 GLU 56 HB3 0.02 -0.02 0.13 -0.04 1.99 2.08 2klkA4 GLU 56 HG2 0.05 0.16 0.15 -0.04 2.34 2.65 2klkA4 GLU 56 HG3 0.03 -0.20 0.12 -0.04 2.34 2.26