============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TRP 6 1.040 -2.070 24.169 43.766 -99.200 -91.000 TRP6 6 1.020 -1.871 22.403 42.202 -99.200 -91.000 HIS 30 0.900 7.288 21.102 18.551 -99.200 -91.000 HIS 36 0.900 -1.372 15.576 9.230 -99.200 -91.000 TRP 39 1.040 5.371 24.607 6.192 -99.200 -91.000 TRP6 39 1.020 5.989 24.875 8.448 -99.200 -91.000 PHE 40 1.000 8.775 20.543 12.079 -99.200 -91.000 TYR 43 0.840 14.479 24.253 10.178 -99.200 -91.000 TRP 44 1.040 13.773 18.835 11.182 -99.200 -91.000 TRP6 44 1.020 12.466 17.113 12.104 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nkzE1 ASN 2 HA -0.00 -0.03 0.15 -0.75 4.76 4.12 1nkzE1 ASN 2 HB2 -0.01 0.00 0.13 -0.04 2.88 2.96 1nkzE1 ASN 2 HB3 -0.00 0.02 0.08 -0.04 2.79 2.85 1nkzE1 ASN 2 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.98 1nkzE1 ASN 2 HD22 -0.01 0.01 0.01 -0.04 7.74 7.71 1nkzE1 GLN 3 H -0.02 0.28 0.09 -0.55 8.47 8.28 1nkzE1 GLN 3 HA -0.06 0.19 0.70 -0.75 4.36 4.44 1nkzE1 GLN 3 HB2 -0.07 0.02 0.09 -0.04 2.15 2.16 1nkzE1 GLN 3 HB3 -0.12 -0.04 0.19 -0.04 2.02 2.01 1nkzE1 GLN 3 HG2 -0.03 0.06 -0.01 -0.04 2.40 2.37 1nkzE1 GLN 3 HG3 -0.06 0.01 0.01 -0.04 2.39 2.31 1nkzE1 GLN 3 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.83 1nkzE1 GLN 3 HE22 -0.02 0.02 -0.10 -0.04 7.69 7.55 1nkzE1 GLY 4 H -0.01 0.21 -0.34 -0.55 8.43 7.75 1nkzE1 GLY 4 HA2 0.04 0.06 0.24 -0.51 4.01 3.84 1nkzE1 GLY 4 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 1nkzE1 LYS 5 H -0.04 0.16 -0.31 -0.55 8.42 7.68 1nkzE1 LYS 5 HA 0.01 0.16 0.72 -0.75 4.32 4.45 1nkzE1 LYS 5 HB2 -0.04 0.05 0.05 -0.04 1.87 1.89 1nkzE1 LYS 5 HB3 -0.02 0.01 0.14 -0.04 1.79 1.88 1nkzE1 LYS 5 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1nkzE1 LYS 5 HG3 -0.00 -0.03 -0.06 -0.04 1.46 1.32 1nkzE1 LYS 5 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.66 1nkzE1 LYS 5 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1nkzE1 LYS 5 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1nkzE1 LYS 5 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1nkzE1 ILE 6 H -0.26 0.49 -0.16 -0.55 8.25 7.77 1nkzE1 ILE 6 HA -0.25 0.05 0.27 -0.75 4.18 3.49 1nkzE1 ILE 6 HB -0.39 0.11 0.18 -0.04 1.89 1.74 1nkzE1 ILE 6 HG12 -0.70 0.02 0.00 -0.04 1.49 0.77 1nkzE1 ILE 6 HG13 -0.68 -0.08 -0.04 -0.04 1.21 0.37 1nkzE1 ILE 6 HG23 -1.43 0.02 0.01 -0.04 0.93 -0.52 1nkzE1 ILE 6 HD13 -0.24 0.00 0.05 -0.04 0.88 0.66 1nkzE1 TRP 7 H -0.23 0.19 -0.25 -0.55 7.97 7.13 1nkzE1 TRP 7 HA 0.00 0.28 0.57 -0.75 4.62 4.72 1nkzE1 TRP 7 HB2 0.00 0.05 0.05 -0.04 3.23 3.29 1nkzE1 TRP 7 HB3 0.00 -0.00 0.20 -0.04 3.23 3.39 1nkzE1 TRP 7 HD1 0.00 0.11 0.04 -0.04 7.22 7.33 1nkzE1 TRP 7 HE1 0.00 0.02 -0.01 -0.04 10.20 10.17 1nkzE1 TRP 7 HE3 0.00 0.25 -0.13 -0.04 7.59 7.67 1nkzE1 TRP 7 HZ2 0.00 0.03 -0.05 -0.04 7.44 7.38 1nkzE1 TRP 7 HZ3 0.00 -0.09 -0.18 -0.04 7.13 6.82 1nkzE1 TRP 7 HH2 0.00 0.05 -0.18 -0.04 7.19 7.02 1nkzE1 THR 8 H 0.04 0.41 -0.37 -0.55 8.28 7.82 1nkzE1 THR 8 HA 0.08 0.12 0.79 -0.75 4.39 4.62 1nkzE1 THR 8 HB 0.03 -0.03 0.12 -0.04 4.32 4.40 1nkzE1 THR 8 HG23 0.04 -0.03 0.04 -0.04 1.22 1.23 1nkzE1 VAL 9 H -0.00 0.34 -0.13 -0.55 8.24 7.90 1nkzE1 VAL 9 HA 0.01 0.19 0.92 -0.75 4.13 4.50 1nkzE1 VAL 9 HB -0.02 -0.04 0.04 -0.04 2.12 2.06 1nkzE1 VAL 9 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1nkzE1 VAL 9 HG23 -0.09 0.01 0.10 -0.04 0.95 0.93 1nkzE1 VAL 10 H -0.02 0.56 0.30 -0.55 8.24 8.53 1nkzE1 VAL 10 HA 0.06 0.12 0.88 -0.75 4.13 4.44 1nkzE1 VAL 10 HB -0.09 -0.00 0.04 -0.04 2.12 2.03 1nkzE1 VAL 10 HG13 0.18 -0.01 -0.12 -0.04 0.97 0.98 1nkzE1 VAL 10 HG23 -0.08 0.01 -0.02 -0.04 0.95 0.82 1nkzE1 ASN 11 H 0.11 0.16 0.12 -0.55 8.53 8.37 1nkzE1 ASN 11 HA 0.13 0.24 0.60 -0.75 4.76 4.98 1nkzE1 ASN 11 HB2 0.06 0.13 0.12 -0.04 2.88 3.16 1nkzE1 ASN 11 HB3 0.07 -0.06 0.21 -0.04 2.79 2.97 1nkzE1 ASN 11 HD21 0.02 0.04 0.00 -0.04 7.03 7.05 1nkzE1 ASN 11 HD22 0.03 0.05 0.02 -0.04 7.74 7.81 1nkzE1 PRO 12 HA -0.14 -0.02 0.44 -0.51 4.44 4.22 1nkzE1 PRO 12 HB2 -0.40 0.04 -0.01 -0.04 2.28 1.88 1nkzE1 PRO 12 HB3 -0.94 0.05 0.13 -0.04 2.02 1.21 1nkzE1 PRO 12 HG2 -0.09 0.01 0.10 -0.04 2.03 2.02 1nkzE1 PRO 12 HG3 -0.07 0.11 0.14 -0.04 2.03 2.16 1nkzE1 PRO 12 HD2 0.08 0.06 0.30 -0.04 3.68 4.08 1nkzE1 PRO 12 HD3 0.26 0.50 0.42 -0.04 3.65 4.79 1nkzE1 ALA 13 H -0.02 0.15 -0.23 -0.55 8.40 7.76 1nkzE1 ALA 13 HA -0.05 0.11 0.55 -0.75 4.34 4.19 1nkzE1 ALA 13 HB3 -0.01 0.02 0.05 -0.04 1.41 1.42 1nkzE1 ILE 14 H 0.04 0.25 -0.26 -0.55 8.25 7.73 1nkzE1 ILE 14 HA 0.03 0.18 0.84 -0.75 4.18 4.47 1nkzE1 ILE 14 HB 0.07 0.07 0.12 -0.04 1.89 2.11 1nkzE1 ILE 14 HG12 0.04 -0.08 -0.02 -0.04 1.49 1.39 1nkzE1 ILE 14 HG13 0.04 0.03 0.01 -0.04 1.21 1.24 1nkzE1 ILE 14 HG23 0.05 -0.00 -0.08 -0.04 0.93 0.85 1nkzE1 ILE 14 HD13 0.02 0.03 -0.14 -0.04 0.88 0.75 1nkzE1 GLY 15 H 0.13 0.53 0.15 -0.55 8.43 8.70 1nkzE1 GLY 15 HA2 0.18 0.04 0.28 -0.51 4.01 4.00 1nkzE1 GLY 15 HA3 0.44 0.05 0.22 -0.51 4.01 4.22 1nkzE1 ILE 16 H -0.07 0.51 -0.03 -0.55 8.25 8.10 1nkzE1 ILE 16 HA 0.02 0.04 0.60 -0.75 4.18 4.09 1nkzE1 ILE 16 HB -0.16 0.19 0.15 -0.04 1.89 2.02 1nkzE1 ILE 16 HG12 -0.42 -0.03 0.02 -0.04 1.49 1.02 1nkzE1 ILE 16 HG13 -0.74 -0.04 0.11 -0.04 1.21 0.50 1nkzE1 ILE 16 HG23 -0.09 -0.01 -0.06 -0.04 0.93 0.72 1nkzE1 ILE 16 HD13 -0.45 0.00 0.01 -0.04 0.88 0.40 1nkzE1 PRO 17 HA 0.00 0.02 0.51 -0.51 4.44 4.46 1nkzE1 PRO 17 HB2 0.01 0.08 0.03 -0.04 2.28 2.36 1nkzE1 PRO 17 HB3 0.00 -0.00 0.09 -0.04 2.02 2.07 1nkzE1 PRO 17 HG2 -0.01 0.26 0.10 -0.04 2.03 2.34 1nkzE1 PRO 17 HG3 -0.02 -0.01 0.05 -0.04 2.03 2.01 1nkzE1 PRO 17 HD2 -0.00 0.03 -0.54 -0.04 3.68 3.12 1nkzE1 PRO 17 HD3 -0.06 0.12 0.04 -0.04 3.65 3.71 1nkzE1 ALA 18 H 0.05 0.54 -0.26 -0.55 8.40 8.19 1nkzE1 ALA 18 HA 0.04 0.01 0.42 -0.75 4.34 4.05 1nkzE1 ALA 18 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 1nkzE1 LEU 19 H 0.09 0.60 -0.11 -0.55 8.37 8.41 1nkzE1 LEU 19 HA 0.07 -0.00 0.51 -0.75 4.35 4.17 1nkzE1 LEU 19 HB2 0.15 0.03 0.16 -0.04 1.64 1.94 1nkzE1 LEU 19 HB3 0.10 0.13 0.25 -0.04 1.64 2.07 1nkzE1 LEU 19 HG 0.07 -0.01 -0.18 -0.04 1.64 1.47 1nkzE1 LEU 19 HD13 0.07 -0.02 0.05 -0.04 0.93 0.99 1nkzE1 LEU 19 HD23 0.15 -0.01 0.00 -0.04 0.89 0.99 1nkzE1 LEU 20 H 0.04 0.57 -0.06 -0.55 8.37 8.37 1nkzE1 LEU 20 HA 0.03 0.01 0.32 -0.75 4.35 3.95 1nkzE1 LEU 20 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 1nkzE1 LEU 20 HB3 0.02 -0.03 0.03 -0.04 1.64 1.61 1nkzE1 LEU 20 HG 0.01 0.13 0.08 -0.04 1.64 1.83 1nkzE1 LEU 20 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1nkzE1 LEU 20 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1nkzE1 GLY 21 H 0.03 0.68 -0.05 -0.55 8.43 8.54 1nkzE1 GLY 21 HA2 0.02 -0.00 0.48 -0.51 4.01 4.01 1nkzE1 GLY 21 HA3 0.02 0.09 0.34 -0.51 4.01 3.96 1nkzE1 SER 22 H 0.03 0.63 -0.13 -0.55 8.46 8.45 1nkzE1 SER 22 HA 0.03 -0.01 0.43 -0.75 4.49 4.19 1nkzE1 SER 22 HB2 0.04 0.10 0.19 -0.04 3.95 4.23 1nkzE1 SER 22 HB3 0.03 -0.08 0.02 -0.04 3.93 3.86 1nkzE1 VAL 23 H 0.04 0.67 -0.02 -0.55 8.24 8.38 1nkzE1 VAL 23 HA 0.04 -0.01 0.52 -0.75 4.13 3.93 1nkzE1 VAL 23 HB 0.04 0.12 0.15 -0.04 2.12 2.38 1nkzE1 VAL 23 HG13 0.04 -0.02 -0.06 -0.04 0.97 0.89 1nkzE1 VAL 23 HG23 0.04 0.05 0.07 -0.04 0.95 1.07 1nkzE1 THR 24 H 0.03 0.47 -0.22 -0.55 8.28 8.01 1nkzE1 THR 24 HA 0.04 -0.01 0.42 -0.75 4.39 4.10 1nkzE1 THR 24 HB 0.03 0.14 0.22 -0.04 4.32 4.67 1nkzE1 THR 24 HG23 0.02 -0.02 -0.01 -0.04 1.22 1.17 1nkzE1 VAL 25 H 0.03 0.58 -0.04 -0.55 8.24 8.26 1nkzE1 VAL 25 HA 0.04 -0.01 0.40 -0.75 4.13 3.80 1nkzE1 VAL 25 HB 0.03 0.14 0.21 -0.04 2.12 2.46 1nkzE1 VAL 25 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.86 1nkzE1 VAL 25 HG23 0.02 0.04 0.06 -0.04 0.95 1.03 1nkzE1 ILE 26 H 0.04 0.59 -0.12 -0.55 8.25 8.21 1nkzE1 ILE 26 HA 0.04 -0.02 0.44 -0.75 4.18 3.89 1nkzE1 ILE 26 HB 0.04 0.15 0.22 -0.04 1.89 2.26 1nkzE1 ILE 26 HG12 0.03 -0.06 0.05 -0.04 1.49 1.47 1nkzE1 ILE 26 HG13 0.03 0.16 0.11 -0.04 1.21 1.47 1nkzE1 ILE 26 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1nkzE1 ILE 26 HD13 0.03 -0.02 -0.02 -0.04 0.88 0.82 1nkzE1 ALA 27 H 0.07 0.55 -0.11 -0.55 8.40 8.37 1nkzE1 ALA 27 HA 0.13 -0.03 0.36 -0.75 4.34 4.04 1nkzE1 ALA 27 HB3 0.12 0.03 0.13 -0.04 1.41 1.65 1nkzE1 ILE 28 H 0.08 0.60 -0.08 -0.55 8.25 8.31 1nkzE1 ILE 28 HA 0.10 -0.01 0.48 -0.75 4.18 3.99 1nkzE1 ILE 28 HB 0.06 0.15 0.21 -0.04 1.89 2.26 1nkzE1 ILE 28 HG12 0.02 -0.05 0.04 -0.04 1.49 1.46 1nkzE1 ILE 28 HG13 0.03 0.07 0.07 -0.04 1.21 1.34 1nkzE1 ILE 28 HG23 0.05 -0.02 -0.09 -0.04 0.93 0.83 1nkzE1 ILE 28 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 1nkzE1 LEU 29 H 0.08 0.65 -0.03 -0.55 8.37 8.52 1nkzE1 LEU 29 HA 0.07 -0.01 0.47 -0.75 4.35 4.12 1nkzE1 LEU 29 HB2 0.05 0.12 0.20 -0.04 1.64 1.96 1nkzE1 LEU 29 HB3 0.04 -0.06 0.03 -0.04 1.64 1.61 1nkzE1 LEU 29 HG 0.04 0.14 0.08 -0.04 1.64 1.87 1nkzE1 LEU 29 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.85 1nkzE1 LEU 29 HD23 0.04 -0.02 0.01 -0.04 0.89 0.87 1nkzE1 VAL 30 H 0.08 0.66 -0.02 -0.55 8.24 8.42 1nkzE1 VAL 30 HA 0.03 0.00 0.50 -0.75 4.13 3.91 1nkzE1 VAL 30 HB 0.03 0.10 0.15 -0.04 2.12 2.36 1nkzE1 VAL 30 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 1nkzE1 VAL 30 HG23 0.02 0.04 0.04 -0.04 0.95 1.01 1nkzE1 HIS 31 H 0.26 0.58 -0.08 -0.55 8.41 8.62 1nkzE1 HIS 31 HA 0.18 -0.02 0.43 -0.75 4.63 4.47 1nkzE1 HIS 31 HB2 0.14 0.14 0.21 -0.04 3.26 3.72 1nkzE1 HIS 31 HB3 0.26 -0.05 -0.01 -0.04 3.20 3.36 1nkzE1 HIS 31 HD2 0.30 -0.03 0.01 -0.04 6.97 7.21 1nkzE1 HIS 31 HE1 0.07 -0.04 -0.00 -0.04 7.75 7.73 1nkzE1 LEU 32 H 0.16 0.61 -0.06 -0.55 8.37 8.53 1nkzE1 LEU 32 HA 0.05 0.00 0.45 -0.75 4.35 4.10 1nkzE1 LEU 32 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 1nkzE1 LEU 32 HB3 0.04 -0.05 0.05 -0.04 1.64 1.65 1nkzE1 LEU 32 HG 0.11 0.14 0.10 -0.04 1.64 1.95 1nkzE1 LEU 32 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1nkzE1 LEU 32 HD23 0.07 -0.02 0.01 -0.04 0.89 0.91 1nkzE1 ALA 33 H 0.07 0.58 -0.16 -0.55 8.40 8.35 1nkzE1 ALA 33 HA 0.13 0.02 0.47 -0.75 4.34 4.20 1nkzE1 ALA 33 HB3 0.03 0.01 0.11 -0.04 1.41 1.53 1nkzE1 ILE 34 H 0.05 0.56 -0.08 -0.55 8.25 8.24 1nkzE1 ILE 34 HA -0.02 0.02 0.44 -0.75 4.18 3.86 1nkzE1 ILE 34 HB 0.08 0.11 0.17 -0.04 1.89 2.21 1nkzE1 ILE 34 HG12 -0.02 -0.06 0.02 -0.04 1.49 1.39 1nkzE1 ILE 34 HG13 -0.01 0.09 0.09 -0.04 1.21 1.34 1nkzE1 ILE 34 HG23 -0.24 -0.03 -0.05 -0.04 0.93 0.56 1nkzE1 ILE 34 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.71 1nkzE1 LEU 35 H 0.02 0.60 -0.09 -0.55 8.37 8.36 1nkzE1 LEU 35 HA -0.45 -0.08 0.44 -0.75 4.35 3.51 1nkzE1 LEU 35 HB2 -0.68 0.03 0.12 -0.04 1.64 1.06 1nkzE1 LEU 35 HB3 -0.21 0.14 0.16 -0.04 1.64 1.70 1nkzE1 LEU 35 HG -0.36 0.02 -0.12 -0.04 1.64 1.14 1nkzE1 LEU 35 HD13 -1.54 -0.03 -0.04 -0.04 0.93 -0.72 1nkzE1 LEU 35 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 1nkzE1 SER 36 H -0.08 0.38 -0.34 -0.55 8.46 7.88 1nkzE1 SER 36 HA -0.20 0.04 0.49 -0.75 4.49 4.07 1nkzE1 SER 36 HB2 -0.02 0.12 0.18 -0.04 3.95 4.19 1nkzE1 SER 36 HB3 -0.30 -0.09 0.09 -0.04 3.93 3.60 1nkzE1 HIS 37 H -0.07 0.30 -0.31 -0.55 8.41 7.79 1nkzE1 HIS 37 HA -0.08 0.18 0.98 -0.75 4.63 4.95 1nkzE1 HIS 37 HB2 -0.08 0.10 0.09 -0.04 3.26 3.34 1nkzE1 HIS 37 HB3 -0.06 -0.10 0.20 -0.04 3.20 3.19 1nkzE1 HIS 37 HD2 -0.03 -0.04 0.04 -0.04 6.97 6.89 1nkzE1 HIS 37 HE1 -0.02 -0.05 -0.02 -0.04 7.75 7.62 1nkzE1 THR 38 H -0.22 0.39 -0.01 -0.55 8.28 7.89 1nkzE1 THR 38 HA -0.17 0.16 0.76 -0.75 4.39 4.39 1nkzE1 THR 38 HB -0.99 -0.23 0.17 -0.04 4.32 3.22 1nkzE1 THR 38 HG23 -0.42 0.04 -0.05 -0.04 1.22 0.75 1nkzE1 THR 39 H -0.08 0.14 0.16 -0.55 8.28 7.95 1nkzE1 THR 39 HA -0.08 0.29 0.93 -0.75 4.39 4.77 1nkzE1 THR 39 HB 0.02 0.02 0.10 -0.04 4.32 4.43 1nkzE1 THR 39 HG23 -0.00 0.02 0.01 -0.04 1.22 1.20 1nkzE1 TRP 40 H -0.23 0.07 0.01 -0.55 7.97 7.27 1nkzE1 TRP 40 HA 0.03 0.11 0.21 -0.75 4.62 4.22 1nkzE1 TRP 40 HB2 -0.00 0.05 0.06 -0.04 3.23 3.30 1nkzE1 TRP 40 HB3 0.00 0.01 0.07 -0.04 3.23 3.27 1nkzE1 TRP 40 HD1 -0.01 -0.01 0.08 -0.04 7.22 7.24 1nkzE1 TRP 40 HE1 -0.02 0.04 0.04 -0.04 10.20 10.21 1nkzE1 TRP 40 HE3 -0.09 0.00 -0.42 -0.04 7.59 7.04 1nkzE1 TRP 40 HZ2 -0.08 0.02 -0.01 -0.04 7.44 7.33 1nkzE1 TRP 40 HZ3 -0.41 0.01 -0.07 -0.04 7.13 6.62 1nkzE1 TRP 40 HH2 -0.24 0.01 -0.03 -0.04 7.19 6.89 1nkzE1 PHE 41 H -0.55 0.11 -0.24 -0.55 8.34 7.11 1nkzE1 PHE 41 HA -0.10 0.06 0.45 -0.75 4.62 4.28 1nkzE1 PHE 41 HB2 -1.12 -0.05 -0.02 -0.04 3.15 1.92 1nkzE1 PHE 41 HB3 -0.64 0.17 0.04 -0.04 3.06 2.59 1nkzE1 PHE 41 HD2 -0.42 -0.05 -0.06 -0.04 7.28 6.71 1nkzE1 PHE 41 HE2 -0.04 0.03 0.02 -0.04 7.38 7.36 1nkzE1 PHE 41 HZ 0.26 -0.01 -0.02 -0.04 7.32 7.51 1nkzE1 PRO 42 HA -0.32 0.03 0.53 -0.51 4.44 4.18 1nkzE1 PRO 42 HB2 -0.07 0.05 0.04 -0.04 2.28 2.27 1nkzE1 PRO 42 HB3 -0.10 -0.00 0.11 -0.04 2.02 1.99 1nkzE1 PRO 42 HG2 -0.17 0.12 0.17 -0.04 2.03 2.11 1nkzE1 PRO 42 HG3 -0.29 0.10 0.16 -0.04 2.03 1.96 1nkzE1 PRO 42 HD2 -0.23 -0.05 -0.31 -0.04 3.68 3.06 1nkzE1 PRO 42 HD3 -0.38 0.12 0.17 -0.04 3.65 3.52 1nkzE1 ALA 43 H 0.05 0.48 -0.24 -0.55 8.40 8.14 1nkzE1 ALA 43 HA 0.10 0.03 0.46 -0.75 4.34 4.17 1nkzE1 ALA 43 HB3 0.13 0.00 0.07 -0.04 1.41 1.57 1nkzE1 TYR 44 H 0.29 0.47 -0.22 -0.55 8.29 8.28 1nkzE1 TYR 44 HA 0.16 -0.02 0.48 -0.75 4.56 4.42 1nkzE1 TYR 44 HB2 0.22 0.00 0.17 -0.04 3.06 3.41 1nkzE1 TYR 44 HB3 0.14 0.21 0.22 -0.04 2.98 3.51 1nkzE1 TYR 44 HD2 0.26 0.00 0.03 -0.04 7.15 7.39 1nkzE1 TYR 44 HE2 0.24 -0.03 -0.01 -0.04 6.85 7.02 1nkzE1 TRP 45 H 0.23 0.32 -0.12 -0.55 7.97 7.86 1nkzE1 TRP 45 HA -0.18 0.03 0.53 -0.75 4.62 4.25 1nkzE1 TRP 45 HB2 -0.01 0.12 0.17 -0.04 3.23 3.46 1nkzE1 TRP 45 HB3 -0.04 -0.04 0.02 -0.04 3.23 3.12 1nkzE1 TRP 45 HD1 -0.12 -0.01 -0.13 -0.04 7.22 6.92 1nkzE1 TRP 45 HE1 0.41 -0.04 -0.02 -0.04 10.20 10.51 1nkzE1 TRP 45 HE3 -0.11 0.02 0.00 -0.04 7.59 7.47 1nkzE1 TRP 45 HZ2 0.12 -0.03 -0.02 -0.04 7.44 7.47 1nkzE1 TRP 45 HZ3 -0.18 -0.00 -0.02 -0.04 7.13 6.89 1nkzE1 TRP 45 HH2 -0.16 -0.02 -0.03 -0.04 7.19 6.94 1nkzE1 GLN 46 H 0.19 0.48 -0.05 -0.55 8.47 8.55 1nkzE1 GLN 46 HA 0.09 -0.03 0.37 -0.75 4.36 4.03 1nkzE1 GLN 46 HB2 0.09 -0.03 0.07 -0.04 2.15 2.24 1nkzE1 GLN 46 HB3 0.09 0.05 0.14 -0.04 2.02 2.26 1nkzE1 GLN 46 HG2 0.05 -0.07 -0.03 -0.04 2.40 2.31 1nkzE1 GLN 46 HG3 0.05 0.13 -0.20 -0.04 2.39 2.33 1nkzE1 GLN 46 HE21 0.03 -0.05 0.00 -0.04 6.97 6.90 1nkzE1 GLN 46 HE22 0.03 0.02 -0.04 -0.04 7.69 7.66 1nkzE1 GLY 47 H 0.11 0.44 -0.28 -0.55 8.43 8.16 1nkzE1 GLY 47 HA2 0.07 0.02 0.33 -0.51 4.01 3.92 1nkzE1 GLY 47 HA3 0.04 0.00 0.31 -0.51 4.01 3.85 1nkzE1 GLY 48 H 0.03 0.11 0.18 -0.55 8.43 8.21 1nkzE1 GLY 48 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 1nkzE1 GLY 48 HA3 0.03 0.11 0.46 -0.51 4.01 4.09 1nkzE1 VAL 49 H 0.05 0.04 -0.28 -0.55 8.24 7.51 1nkzE1 VAL 49 HA 0.04 0.15 0.54 -0.75 4.13 4.11 1nkzE1 VAL 49 HB 0.05 0.01 -0.00 -0.04 2.12 2.13 1nkzE1 VAL 49 HG13 0.08 0.05 -0.10 -0.04 0.97 0.96 1nkzE1 VAL 49 HG23 0.05 -0.03 -0.13 -0.04 0.95 0.80 1nkzE1 LYS 50 H 0.03 0.20 0.12 -0.55 8.42 8.22 1nkzE1 LYS 50 HA 0.02 0.14 0.84 -0.75 4.32 4.57 1nkzE1 LYS 50 HB2 0.02 0.03 0.02 -0.04 1.87 1.90 1nkzE1 LYS 50 HB3 0.02 -0.03 0.09 -0.04 1.79 1.82 1nkzE1 LYS 50 HG2 0.03 0.01 -1.21 -0.04 1.46 0.24 1nkzE1 LYS 50 HG3 0.02 0.04 -0.28 -0.04 1.46 1.19 1nkzE1 LYS 50 HD2 0.02 -0.03 -0.11 -0.04 1.69 1.52 1nkzE1 LYS 50 HD3 0.02 -0.04 -0.06 -0.04 1.68 1.56 1nkzE1 LYS 50 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.91 1nkzE1 LYS 50 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1nkzE1 LYS 51 H 0.02 0.08 0.05 -0.55 8.42 8.02 1nkzE1 LYS 51 HA 0.01 0.02 0.30 -0.75 4.32 3.90 1nkzE1 LYS 51 HB2 0.01 0.02 -0.46 -0.04 1.87 1.40 1nkzE1 LYS 51 HB3 0.01 -0.04 0.30 -0.04 1.79 2.02 1nkzE1 LYS 51 HG2 0.01 -0.02 0.06 -0.04 1.46 1.48 1nkzE1 LYS 51 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1nkzE1 LYS 51 HD2 0.01 -0.01 0.12 -0.04 1.69 1.77 1nkzE1 LYS 51 HD3 0.01 0.14 0.16 -0.04 1.68 1.95 1nkzE1 LYS 51 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 1nkzE1 LYS 51 HE3 0.01 -0.02 0.03 -0.04 2.99 2.96 1nkzE1 ALA 52 H 0.01 0.25 0.23 -0.55 8.40 8.34 1nkzE1 ALA 52 HA 0.01 0.05 0.34 -0.75 4.34 3.98 1nkzE1 ALA 52 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 1nkzE1 ALA 53 H 0.01 0.12 0.05 -0.55 8.40 8.04 1nkzE1 ALA 53 HA 0.01 0.13 0.11 -0.75 4.34 3.83 1nkzE1 ALA 53 HB3 0.01 0.06 0.06 -0.04 1.41 1.49