============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 22.336 30.339 13.048 -99.200 -91.000 TRP 28 1.040 40.835 31.017 11.375 -99.200 -91.000 TRP6 28 1.020 42.255 32.678 12.147 -99.200 -91.000 TRP 50 1.040 44.805 14.610 5.854 -99.200 -91.000 TRP6 50 1.020 46.794 13.391 5.840 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vycA1 ARG 1 HA 0.00 -0.14 0.16 -0.75 4.34 3.61 1vycA1 ARG 1 HB2 0.00 0.02 -0.11 -0.04 1.90 1.77 1vycA1 ARG 1 HB3 0.00 0.11 -0.18 -0.04 1.80 1.69 1vycA1 ARG 1 HG2 -0.00 -0.08 -0.06 -0.04 1.67 1.48 1vycA1 ARG 1 HG3 -0.00 -0.00 0.02 -0.04 1.67 1.65 1vycA1 ARG 1 HD2 -0.00 0.32 -0.04 -0.04 3.22 3.45 1vycA1 ARG 1 HD3 -0.00 0.09 -0.26 -0.04 3.22 3.00 1vycA1 LYS 2 H 0.00 0.04 0.11 -0.55 8.42 8.02 1vycA1 LYS 2 HA 0.01 0.25 0.86 -0.75 4.32 4.69 1vycA1 LYS 2 HB2 0.01 0.03 0.03 -0.04 1.87 1.90 1vycA1 LYS 2 HB3 0.01 -0.12 0.06 -0.04 1.79 1.70 1vycA1 LYS 2 HG2 0.01 -0.04 -0.33 -0.04 1.46 1.07 1vycA1 LYS 2 HG3 0.01 0.00 -0.45 -0.04 1.46 0.98 1vycA1 LYS 2 HD2 0.01 -0.03 -0.13 -0.04 1.69 1.50 1vycA1 LYS 2 HD3 0.01 0.02 -0.20 -0.04 1.68 1.47 1vycA1 LYS 2 HE2 0.01 0.01 -0.12 -0.04 2.99 2.85 1vycA1 LYS 2 HE3 0.01 -0.01 -0.07 -0.04 2.99 2.88 1vycA1 CYS 3 H 0.01 0.93 0.30 -0.55 8.50 9.20 1vycA1 CYS 3 HA 0.01 -0.08 0.72 -0.75 4.58 4.49 1vycA1 CYS 3 HB2 0.01 0.05 -0.14 -0.04 2.97 2.85 1vycA1 CYS 3 HB3 0.01 -0.01 -0.06 -0.04 2.97 2.87 1vycA1 LEU 4 H 0.02 0.07 0.05 -0.55 8.37 7.96 1vycA1 LEU 4 HA 0.03 0.06 0.90 -0.75 4.35 4.59 1vycA1 LEU 4 HB2 0.04 0.15 0.18 -0.04 1.64 1.96 1vycA1 LEU 4 HB3 0.04 0.07 0.14 -0.04 1.64 1.86 1vycA1 LEU 4 HG 0.03 -0.17 -0.06 -0.04 1.64 1.40 1vycA1 LEU 4 HD13 0.04 0.12 0.08 -0.04 0.93 1.13 1vycA1 LEU 4 HD23 0.03 -0.03 -0.06 -0.04 0.89 0.79 1vycA1 ILE 5 H 0.04 0.88 0.40 -0.55 8.25 9.02 1vycA1 ILE 5 HA 0.04 0.15 0.61 -0.75 4.18 4.23 1vycA1 ILE 5 HB 0.05 0.02 -0.19 -0.04 1.89 1.72 1vycA1 ILE 5 HG12 0.06 -0.06 -0.47 -0.04 1.49 0.97 1vycA1 ILE 5 HG13 0.09 -0.14 -0.25 -0.04 1.21 0.87 1vycA1 ILE 5 HG23 0.03 0.02 -0.14 -0.04 0.93 0.80 1vycA1 ILE 5 HD13 0.10 0.01 -0.19 -0.04 0.88 0.76 1vycA1 LYS 6 H 0.04 0.39 -0.07 -0.55 8.42 8.22 1vycA1 LYS 6 HA 0.07 0.12 0.70 -0.75 4.32 4.46 1vycA1 LYS 6 HB2 0.06 -0.23 0.19 -0.04 1.87 1.85 1vycA1 LYS 6 HB3 0.04 0.22 0.29 -0.04 1.79 2.30 1vycA1 LYS 6 HG2 0.04 -0.06 0.19 -0.04 1.46 1.58 1vycA1 LYS 6 HG3 0.03 0.04 -0.00 -0.04 1.46 1.50 1vycA1 LYS 6 HD2 0.05 0.02 0.18 -0.04 1.69 1.90 1vycA1 LYS 6 HD3 0.05 0.18 0.25 -0.04 1.68 2.12 1vycA1 LYS 6 HE2 0.02 -0.01 0.11 -0.04 2.99 3.07 1vycA1 LYS 6 HE3 0.02 -0.04 0.05 -0.04 2.99 2.98 1vycA1 TYR 7 H 0.16 0.16 -0.11 -0.55 8.29 7.95 1vycA1 TYR 7 HD2 0.01 0.10 -0.33 -0.04 7.15 6.88 1vycA1 TYR 7 HE2 0.00 0.07 -0.04 -0.04 6.85 6.84 1vycA1 TYR 7 HA 0.01 0.01 0.29 -0.75 4.56 4.12 1vycA1 TYR 7 HB2 0.01 0.01 -0.09 -0.04 3.06 2.94 1vycA1 TYR 7 HB3 0.01 -0.05 -0.57 -0.04 2.98 2.33 1vycA1 SER 8 H -0.72 0.11 0.12 -0.55 8.46 7.43 1vycA1 SER 8 HA -0.15 0.15 0.37 -0.75 4.49 4.10 1vycA1 SER 8 HB2 -0.19 0.04 0.07 -0.04 3.95 3.82 1vycA1 SER 8 HB3 -0.24 0.03 0.13 -0.04 3.93 3.82 1vycA1 GLN 9 H -0.48 0.02 -0.40 -0.55 8.47 7.07 1vycA1 GLN 9 HE21 0.06 0.01 0.02 -0.04 6.97 7.02 1vycA1 GLN 9 HE22 0.07 -0.02 0.01 -0.04 7.69 7.71 1vycA1 GLN 9 HA 0.05 0.15 0.63 -0.75 4.36 4.44 1vycA1 GLN 9 HB2 0.07 -0.00 -0.03 -0.04 2.15 2.15 1vycA1 GLN 9 HB3 0.47 -0.04 0.04 -0.04 2.02 2.45 1vycA1 GLN 9 HG2 0.14 0.06 0.22 -0.04 2.40 2.78 1vycA1 GLN 9 HG3 0.08 -0.01 0.09 -0.04 2.39 2.52 1vycA1 ALA 10 H 0.12 0.50 -0.45 -0.55 8.40 8.02 1vycA1 ALA 10 HA 0.12 0.04 0.19 -0.75 4.34 3.93 1vycA1 ALA 10 HB3 0.05 0.03 0.09 -0.04 1.41 1.55 1vycA1 ASN 11 H 0.13 0.13 -0.08 -0.55 8.53 8.16 1vycA1 ASN 11 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.93 1vycA1 ASN 11 HD22 -0.01 0.02 -0.06 -0.04 7.74 7.65 1vycA1 ASN 11 HA 0.02 0.05 0.15 -0.75 4.76 4.23 1vycA1 ASN 11 HB2 -0.07 0.04 0.27 -0.04 2.88 3.08 1vycA1 ASN 11 HB3 -0.03 0.01 0.15 -0.04 2.79 2.88 1vycA1 GLU 12 H 0.00 0.26 0.22 -0.55 8.60 8.54 1vycA1 GLU 12 HA 0.07 0.08 0.66 -0.75 4.29 4.34 1vycA1 GLU 12 HB2 0.03 0.05 0.08 -0.04 2.09 2.22 1vycA1 GLU 12 HB3 0.03 0.18 0.21 -0.04 1.99 2.38 1vycA1 GLU 12 HG2 0.01 -0.11 -0.23 -0.04 2.34 1.97 1vycA1 GLU 12 HG3 0.01 -0.02 -0.10 -0.04 2.34 2.20 1vycA1 SER 13 H 0.06 0.56 0.37 -0.55 8.46 8.90 1vycA1 SER 13 HA 0.02 0.13 0.54 -0.75 4.49 4.42 1vycA1 SER 13 HB2 0.06 -0.04 -0.05 -0.04 3.95 3.88 1vycA1 SER 13 HB3 0.03 0.04 0.15 -0.04 3.93 4.11 1vycA1 SER 14 H 0.02 0.24 0.17 -0.55 8.46 8.35 1vycA1 SER 14 HA 0.03 0.16 0.73 -0.75 4.49 4.65 1vycA1 SER 14 HB2 0.02 -0.01 -0.20 -0.04 3.95 3.72 1vycA1 SER 14 HB3 0.02 0.02 -0.02 -0.04 3.93 3.90 1vycA1 LYS 15 H 0.03 0.80 0.22 -0.55 8.42 8.91 1vycA1 LYS 15 HA 0.02 0.11 0.70 -0.75 4.32 4.40 1vycA1 LYS 15 HB2 0.04 -0.04 -0.14 -0.04 1.87 1.69 1vycA1 LYS 15 HB3 0.03 0.01 -0.04 -0.04 1.79 1.74 1vycA1 LYS 15 HG2 0.02 0.27 -0.07 -0.04 1.46 1.64 1vycA1 LYS 15 HG3 0.02 -0.04 0.09 -0.04 1.46 1.49 1vycA1 LYS 15 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 1vycA1 LYS 15 HD3 0.04 -0.06 -0.05 -0.04 1.68 1.56 1vycA1 LYS 15 HE2 0.02 -0.06 -0.11 -0.04 2.99 2.80 1vycA1 LYS 15 HE3 0.01 0.12 -0.12 -0.04 2.99 2.96 1vycA1 THR 16 H 0.01 0.13 0.11 -0.55 8.28 7.98 1vycA1 THR 16 HA 0.01 0.21 0.81 -0.75 4.39 4.67 1vycA1 THR 16 HB 0.01 -0.05 0.13 -0.04 4.32 4.37 1vycA1 THR 16 HG23 0.01 0.07 -0.12 -0.04 1.22 1.13 1vycA1 CYS 17 H 0.01 0.72 0.33 -0.55 8.50 9.01 1vycA1 CYS 17 HA 0.01 -0.06 0.44 -0.75 4.58 4.21 1vycA1 CYS 17 HB2 0.00 0.28 0.18 -0.04 2.97 3.39 1vycA1 CYS 17 HB3 0.00 -0.13 0.17 -0.04 2.97 2.97 1vycA1 PRO 18 HA 0.00 0.06 0.54 -0.51 4.44 4.53 1vycA1 PRO 18 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 1vycA1 PRO 18 HB3 0.00 0.04 0.11 -0.04 2.02 2.14 1vycA1 PRO 18 HG2 0.00 -0.04 0.01 -0.04 2.03 1.96 1vycA1 PRO 18 HG3 0.00 0.05 0.04 -0.04 2.03 2.09 1vycA1 PRO 18 HD2 0.00 0.05 0.22 -0.04 3.68 3.91 1vycA1 PRO 18 HD3 0.00 0.14 0.17 -0.04 3.65 3.93 1vycA1 SER 19 H 0.00 0.15 0.13 -0.55 8.46 8.20 1vycA1 SER 19 HA 0.00 0.13 0.41 -0.75 4.49 4.29 1vycA1 SER 19 HB2 0.00 0.02 0.18 -0.04 3.95 4.11 1vycA1 SER 19 HB3 0.00 0.03 0.15 -0.04 3.93 4.07 1vycA1 GLY 20 H 0.00 0.55 -0.09 -0.55 8.43 8.34 1vycA1 GLY 20 HA2 -0.00 0.05 0.37 -0.51 4.01 3.92 1vycA1 GLY 20 HA3 0.00 -0.01 0.17 -0.51 4.01 3.67 1vycA1 GLN 21 H 0.00 0.47 0.08 -0.55 8.47 8.47 1vycA1 GLN 21 HE21 0.00 -0.07 -0.00 -0.04 6.97 6.85 1vycA1 GLN 21 HE22 0.00 0.10 0.02 -0.04 7.69 7.78 1vycA1 GLN 21 HA -0.00 0.17 0.51 -0.75 4.36 4.28 1vycA1 GLN 21 HB2 0.00 0.09 0.13 -0.04 2.15 2.34 1vycA1 GLN 21 HB3 0.00 -0.06 -0.01 -0.04 2.02 1.91 1vycA1 GLN 21 HG2 0.00 0.01 -0.48 -0.04 2.40 1.89 1vycA1 GLN 21 HG3 0.00 -0.05 -0.35 -0.04 2.39 1.95 1vycA1 LEU 22 H -0.00 0.23 0.10 -0.55 8.37 8.16 1vycA1 LEU 22 HA -0.00 0.21 0.66 -0.75 4.35 4.46 1vycA1 LEU 22 HB2 -0.00 0.04 0.03 -0.04 1.64 1.66 1vycA1 LEU 22 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.65 1vycA1 LEU 22 HG -0.00 0.07 0.05 -0.04 1.64 1.71 1vycA1 LEU 22 HD13 -0.00 0.02 -0.32 -0.04 0.93 0.59 1vycA1 LEU 22 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.81 1vycA1 LEU 23 H -0.00 0.32 0.03 -0.55 8.37 8.17 1vycA1 LEU 23 HA -0.01 0.26 0.99 -0.75 4.35 4.84 1vycA1 LEU 23 HB2 -0.01 -0.05 -0.20 -0.04 1.64 1.34 1vycA1 LEU 23 HB3 -0.02 -0.04 -0.11 -0.04 1.64 1.43 1vycA1 LEU 23 HG -0.01 -0.06 -0.44 -0.04 1.64 1.09 1vycA1 LEU 23 HD13 -0.02 -0.02 -0.20 -0.04 0.93 0.65 1vycA1 LEU 23 HD23 -0.02 0.02 -0.22 -0.04 0.89 0.63 1vycA1 CYS 24 H -0.01 0.76 0.37 -0.55 8.50 9.07 1vycA1 CYS 24 HA -0.00 0.22 0.90 -0.75 4.58 4.95 1vycA1 CYS 24 HB2 -0.01 0.00 0.12 -0.04 2.97 3.04 1vycA1 CYS 24 HB3 -0.00 -0.06 0.04 -0.04 2.97 2.91 1vycA1 LEU 25 H 0.00 0.77 0.36 -0.55 8.37 8.96 1vycA1 LEU 25 HA -0.04 0.45 1.18 -0.75 4.35 5.19 1vycA1 LEU 25 HB2 -0.00 -0.01 -0.23 -0.04 1.64 1.35 1vycA1 LEU 25 HB3 -0.03 0.01 -0.02 -0.04 1.64 1.56 1vycA1 LEU 25 HG -0.01 -0.14 -0.55 -0.04 1.64 0.90 1vycA1 LEU 25 HD13 -0.00 -0.01 -0.25 -0.04 0.93 0.62 1vycA1 LEU 25 HD23 -0.03 0.02 -0.18 -0.04 0.89 0.66 1vycA1 LYS 26 H -0.07 0.65 0.13 -0.55 8.42 8.57 1vycA1 LYS 26 HA 0.08 0.23 0.66 -0.75 4.32 4.53 1vycA1 LYS 26 HB2 0.02 0.01 -0.21 -0.04 1.87 1.65 1vycA1 LYS 26 HB3 -0.15 -0.06 0.13 -0.04 1.79 1.67 1vycA1 LYS 26 HG2 0.46 -0.02 -0.15 -0.04 1.46 1.71 1vycA1 LYS 26 HG3 0.29 0.03 -0.11 -0.04 1.46 1.63 1vycA1 LYS 26 HD2 0.59 0.01 -0.11 -0.04 1.69 2.14 1vycA1 LYS 26 HD3 0.15 0.02 -0.15 -0.04 1.68 1.66 1vycA1 LYS 26 HE2 -0.25 -0.02 -0.06 -0.04 2.99 2.62 1vycA1 LYS 26 HE3 -0.87 -0.01 -0.10 -0.04 2.99 1.97 1vycA1 LYS 27 H 0.08 0.55 0.11 -0.55 8.42 8.61 1vycA1 LYS 27 HA -0.02 0.19 0.90 -0.75 4.32 4.63 1vycA1 LYS 27 HB2 0.03 0.00 0.03 -0.04 1.87 1.89 1vycA1 LYS 27 HB3 0.09 -0.01 0.08 -0.04 1.79 1.90 1vycA1 LYS 27 HG2 0.11 -0.02 -0.55 -0.04 1.46 0.96 1vycA1 LYS 27 HG3 0.04 0.08 -0.13 -0.04 1.46 1.41 1vycA1 LYS 27 HD2 0.04 0.02 -0.09 -0.04 1.69 1.62 1vycA1 LYS 27 HD3 0.06 -0.03 -0.10 -0.04 1.68 1.56 1vycA1 LYS 27 HE2 0.07 -0.05 -0.14 -0.04 2.99 2.83 1vycA1 LYS 27 HE3 0.05 0.02 -0.10 -0.04 2.99 2.92 1vycA1 TRP 28 H 0.16 0.84 0.10 -0.55 7.97 8.52 1vycA1 TRP 28 HD1 0.00 0.24 -0.51 -0.04 7.22 6.91 1vycA1 TRP 28 HE1 0.00 -0.02 -0.17 -0.04 10.20 9.98 1vycA1 TRP 28 HE3 0.00 -0.00 -0.07 -0.04 7.59 7.48 1vycA1 TRP 28 HZ2 0.00 0.01 -0.09 -0.04 7.44 7.32 1vycA1 TRP 28 HZ3 0.00 0.01 -0.06 -0.04 7.13 7.04 1vycA1 TRP 28 HH2 0.00 -0.00 -0.06 -0.04 7.19 7.09 1vycA1 TRP 28 HA 0.01 0.37 0.87 -0.75 4.62 5.10 1vycA1 TRP 28 HB2 0.00 0.03 0.13 -0.04 3.23 3.35 1vycA1 TRP 28 HB3 0.00 -0.04 -0.04 -0.04 3.23 3.11 1vycA1 GLU 29 H 0.14 0.57 0.24 -0.55 8.60 9.00 1vycA1 GLU 29 HA 0.09 0.09 0.78 -0.75 4.29 4.50 1vycA1 GLU 29 HB2 0.08 0.03 -0.04 -0.04 2.09 2.11 1vycA1 GLU 29 HB3 0.06 -0.01 0.14 -0.04 1.99 2.13 1vycA1 GLU 29 HG2 0.05 0.03 -0.09 -0.04 2.34 2.30 1vycA1 GLU 29 HG3 0.05 -0.00 -0.07 -0.04 2.34 2.27 1vycA1 ILE 30 H 0.07 0.20 0.04 -0.55 8.25 8.01 1vycA1 ILE 30 HA 0.03 0.21 0.66 -0.75 4.18 4.32 1vycA1 ILE 30 HB 0.03 0.22 -0.05 -0.04 1.89 2.05 1vycA1 ILE 30 HG12 0.05 0.01 0.05 -0.04 1.49 1.56 1vycA1 ILE 30 HG13 0.04 -0.04 0.08 -0.04 1.21 1.25 1vycA1 ILE 30 HG23 0.06 0.02 0.01 -0.04 0.93 0.97 1vycA1 ILE 30 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.78 1vycA1 GLY 31 H 0.01 0.31 0.06 -0.55 8.43 8.27 1vycA1 GLY 31 HA2 0.02 0.07 0.55 -0.51 4.01 4.13 1vycA1 GLY 31 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 1vycA1 ASN 32 H 0.01 0.20 -0.13 -0.55 8.53 8.07 1vycA1 ASN 32 HD21 -0.00 -0.17 -0.03 -0.04 7.03 6.79 1vycA1 ASN 32 HD22 0.00 0.06 0.00 -0.04 7.74 7.76 1vycA1 ASN 32 HA 0.01 0.21 0.54 -0.75 4.76 4.77 1vycA1 ASN 32 HB2 0.00 0.04 -0.16 -0.04 2.88 2.72 1vycA1 ASN 32 HB3 -0.00 -0.23 0.00 -0.04 2.79 2.52 1vycA1 PRO 33 HA 0.02 0.12 0.41 -0.51 4.44 4.48 1vycA1 PRO 33 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 1vycA1 PRO 33 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 1vycA1 PRO 33 HG2 0.01 0.00 0.02 -0.04 2.03 2.01 1vycA1 PRO 33 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1vycA1 PRO 33 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 1vycA1 PRO 33 HD3 0.01 0.17 0.11 -0.04 3.65 3.90 1vycA1 SER 34 H 0.00 -0.11 -0.79 -0.55 8.46 7.01 1vycA1 SER 34 HA 0.00 0.23 1.00 -0.75 4.49 4.97 1vycA1 SER 34 HB2 -0.01 0.01 -0.09 -0.04 3.95 3.82 1vycA1 SER 34 HB3 -0.00 0.02 -0.12 -0.04 3.93 3.79 1vycA1 GLY 35 H -0.01 -0.07 0.03 -0.55 8.43 7.83 1vycA1 GLY 35 HA2 -0.04 0.13 0.64 -0.51 4.01 4.23 1vycA1 GLY 35 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.76 1vycA1 LYS 36 H -0.05 0.24 0.24 -0.55 8.42 8.30 1vycA1 LYS 36 HA -0.02 0.26 0.68 -0.75 4.32 4.49 1vycA1 LYS 36 HB2 -0.12 0.01 -0.56 -0.04 1.87 1.16 1vycA1 LYS 36 HB3 -0.14 -0.23 -0.23 -0.04 1.79 1.15 1vycA1 LYS 36 HG2 0.04 -0.07 -1.10 -0.04 1.46 0.29 1vycA1 LYS 36 HG3 0.01 0.44 0.08 -0.04 1.46 1.95 1vycA1 LYS 36 HD2 0.16 -0.11 -0.28 -0.04 1.69 1.43 1vycA1 LYS 36 HD3 0.11 -0.00 -0.19 -0.04 1.68 1.55 1vycA1 LYS 36 HE2 0.02 0.15 -0.15 -0.04 2.99 2.98 1vycA1 LYS 36 HE3 -0.06 -0.06 -0.20 -0.04 2.99 2.64 1vycA1 GLU 37 H -0.08 0.17 -0.13 -0.55 8.60 8.02 1vycA1 GLU 37 HA -0.09 0.08 0.69 -0.75 4.29 4.21 1vycA1 GLU 37 HB2 -0.02 0.05 -0.37 -0.04 2.09 1.71 1vycA1 GLU 37 HB3 0.01 -0.03 0.09 -0.04 1.99 2.03 1vycA1 GLU 37 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 1vycA1 GLU 37 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 1vycA1 VAL 38 H -0.21 0.15 0.08 -0.55 8.24 7.71 1vycA1 VAL 38 HA 0.35 0.21 0.56 -0.75 4.13 4.49 1vycA1 VAL 38 HB 0.33 0.04 0.01 -0.04 2.12 2.46 1vycA1 VAL 38 HG13 -1.27 -0.00 -0.05 -0.04 0.97 -0.40 1vycA1 VAL 38 HG23 -0.04 0.00 0.10 -0.04 0.95 0.97 1vycA1 LYS 39 H 0.22 0.91 0.04 -0.55 8.42 9.04 1vycA1 LYS 39 HA 0.07 0.12 0.94 -0.75 4.32 4.69 1vycA1 LYS 39 HB2 0.07 -0.03 0.03 -0.04 1.87 1.90 1vycA1 LYS 39 HB3 0.08 -0.05 0.19 -0.04 1.79 1.97 1vycA1 LYS 39 HG2 0.04 0.11 -0.07 -0.04 1.46 1.50 1vycA1 LYS 39 HG3 0.04 0.01 0.08 -0.04 1.46 1.54 1vycA1 LYS 39 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1vycA1 LYS 39 HD3 0.03 -0.02 -0.00 -0.04 1.68 1.65 1vycA1 LYS 39 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 1vycA1 LYS 39 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 1vycA1 ARG 40 H 0.09 0.20 -0.06 -0.55 8.46 8.14 1vycA1 ARG 40 HA 0.07 0.28 0.90 -0.75 4.34 4.84 1vycA1 ARG 40 HB2 0.06 -0.15 -0.29 -0.04 1.90 1.49 1vycA1 ARG 40 HB3 0.06 0.29 -0.18 -0.04 1.80 1.92 1vycA1 ARG 40 HG2 0.11 0.01 -0.01 -0.04 1.67 1.75 1vycA1 ARG 40 HG3 0.12 -0.05 -0.12 -0.04 1.67 1.59 1vycA1 ARG 40 HD2 0.07 -0.05 -0.11 -0.04 3.22 3.09 1vycA1 ARG 40 HD3 0.07 0.01 -0.04 -0.04 3.22 3.22 1vycA1 GLY 41 H 0.03 0.50 0.40 -0.55 8.43 8.82 1vycA1 GLY 41 HA2 0.02 -0.04 0.51 -0.51 4.01 3.99 1vycA1 GLY 41 HA3 0.02 0.05 0.30 -0.51 4.01 3.88 1vycA1 CYS 42 H 0.01 0.19 0.22 -0.55 8.50 8.37 1vycA1 CYS 42 HA 0.00 0.25 0.72 -0.75 4.58 4.80 1vycA1 CYS 42 HB2 0.01 -0.05 0.17 -0.04 2.97 3.06 1vycA1 CYS 42 HB3 0.00 0.03 0.05 -0.04 2.97 3.01 1vycA1 VAL 43 H -0.00 0.67 0.30 -0.55 8.24 8.66 1vycA1 VAL 43 HA 0.00 0.19 0.96 -0.75 4.13 4.53 1vycA1 VAL 43 HB -0.00 0.03 -0.36 -0.04 2.12 1.75 1vycA1 VAL 43 HG13 -0.01 -0.02 -0.52 -0.04 0.97 0.38 1vycA1 VAL 43 HG23 -0.00 0.01 0.08 -0.04 0.95 1.00 1vycA1 ALA 44 H -0.00 0.18 0.19 -0.55 8.40 8.22 1vycA1 ALA 44 HA -0.00 0.20 0.71 -0.75 4.34 4.49 1vycA1 ALA 44 HB3 -0.00 0.00 0.11 -0.04 1.41 1.48 1vycA1 THR 45 H -0.01 0.13 -0.16 -0.55 8.28 7.69 1vycA1 THR 45 HA -0.01 0.07 0.49 -0.75 4.39 4.19 1vycA1 THR 45 HB -0.02 0.06 -0.11 -0.04 4.32 4.21 1vycA1 THR 45 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 1vycA1 CYS 46 H -0.03 0.11 0.02 -0.55 8.50 8.06 1vycA1 CYS 46 HA -0.03 0.05 0.34 -0.75 4.58 4.18 1vycA1 CYS 46 HB2 -0.04 -0.05 0.09 -0.04 2.97 2.93 1vycA1 CYS 46 HB3 -0.04 -0.00 0.11 -0.04 2.97 2.99 1vycA1 PRO 47 HA -0.01 -0.00 0.27 -0.51 4.44 4.20 1vycA1 PRO 47 HB2 -0.01 0.05 -0.32 -0.04 2.28 1.96 1vycA1 PRO 47 HB3 0.01 -0.00 -0.02 -0.04 2.02 1.96 1vycA1 PRO 47 HG2 -0.01 0.01 -0.07 -0.04 2.03 1.93 1vycA1 PRO 47 HG3 -0.00 0.04 0.02 -0.04 2.03 2.04 1vycA1 PRO 47 HD2 -0.03 0.06 0.04 -0.04 3.68 3.70 1vycA1 PRO 47 HD3 -0.02 0.06 0.13 -0.04 3.65 3.79 1vycA1 LYS 48 H 0.01 0.05 0.11 -0.55 8.42 8.03 1vycA1 LYS 48 HA -0.09 0.15 0.30 -0.75 4.32 3.92 1vycA1 LYS 48 HB2 0.03 0.02 0.09 -0.04 1.87 1.98 1vycA1 LYS 48 HB3 0.07 -0.05 0.16 -0.04 1.79 1.92 1vycA1 LYS 48 HG2 0.20 -0.08 -0.33 -0.04 1.46 1.21 1vycA1 LYS 48 HG3 0.06 0.07 -0.08 -0.04 1.46 1.47 1vycA1 LYS 48 HD2 0.25 0.01 -0.02 -0.04 1.69 1.88 1vycA1 LYS 48 HD3 0.16 -0.02 -0.01 -0.04 1.68 1.77 1vycA1 LYS 48 HE2 0.83 0.02 -0.08 -0.04 2.99 3.72 1vycA1 LYS 48 HE3 0.21 -0.00 -0.04 -0.04 2.99 3.11 1vycA1 PRO 49 HA 0.01 0.06 0.69 -0.51 4.44 4.68 1vycA1 PRO 49 HB2 -0.07 -0.11 -0.06 -0.04 2.28 1.99 1vycA1 PRO 49 HB3 -0.05 0.12 0.04 -0.04 2.02 2.10 1vycA1 PRO 49 HG2 -0.19 -0.02 0.07 -0.04 2.03 1.85 1vycA1 PRO 49 HG3 -0.11 0.07 0.02 -0.04 2.03 1.97 1vycA1 PRO 49 HD2 -0.22 0.02 0.20 -0.04 3.68 3.65 1vycA1 PRO 49 HD3 -0.10 0.64 0.20 -0.04 3.65 4.35 1vycA1 TRP 50 H 0.19 0.10 0.10 -0.55 7.97 7.81 1vycA1 TRP 50 HD1 0.00 -0.03 -0.24 -0.04 7.22 6.92 1vycA1 TRP 50 HE1 -0.00 -0.01 -0.09 -0.04 10.20 10.06 1vycA1 TRP 50 HE3 0.00 -0.01 0.09 -0.04 7.59 7.63 1vycA1 TRP 50 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 1vycA1 TRP 50 HZ3 0.00 -0.01 0.03 -0.04 7.13 7.10 1vycA1 TRP 50 HH2 -0.00 -0.01 0.01 -0.04 7.19 7.14 1vycA1 TRP 50 HA 0.00 0.30 0.89 -0.75 4.62 5.06 1vycA1 TRP 50 HB2 0.00 -0.01 0.05 -0.04 3.23 3.23 1vycA1 TRP 50 HB3 0.00 0.02 0.04 -0.04 3.23 3.24 1vycA1 LYS 51 H 0.13 0.02 0.11 -0.55 8.42 8.12 1vycA1 LYS 51 HA 0.12 0.28 0.62 -0.75 4.32 4.58 1vycA1 LYS 51 HB2 0.10 -0.03 0.11 -0.04 1.87 2.00 1vycA1 LYS 51 HB3 0.07 0.07 0.17 -0.04 1.79 2.07 1vycA1 LYS 51 HG2 0.14 -0.08 -0.15 -0.04 1.46 1.34 1vycA1 LYS 51 HG3 0.07 0.03 -0.01 -0.04 1.46 1.52 1vycA1 LYS 51 HD2 0.11 0.12 -0.09 -0.04 1.69 1.79 1vycA1 LYS 51 HD3 0.07 -0.00 -0.05 -0.04 1.68 1.65 1vycA1 LYS 51 HE2 0.05 -0.00 0.00 -0.04 2.99 3.00 1vycA1 LYS 51 HE3 0.06 0.00 0.05 -0.04 2.99 3.06 1vycA1 ASN 52 H 0.04 0.08 -0.37 -0.55 8.53 7.73 1vycA1 ASN 52 HD21 0.01 -0.01 -0.03 -0.04 7.03 6.96 1vycA1 ASN 52 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1vycA1 ASN 52 HA 0.00 0.05 0.13 -0.75 4.76 4.19 1vycA1 ASN 52 HB2 0.04 0.17 -0.30 -0.04 2.88 2.75 1vycA1 ASN 52 HB3 0.02 -0.01 0.07 -0.04 2.79 2.83 1vycA1 GLU 53 H 0.04 -0.13 -0.46 -0.55 8.60 7.51 1vycA1 GLU 53 HA 0.07 0.05 0.65 -0.75 4.29 4.32 1vycA1 GLU 53 HB2 0.06 -0.14 0.06 -0.04 2.09 2.02 1vycA1 GLU 53 HB3 0.09 0.39 0.11 -0.04 1.99 2.54 1vycA1 GLU 53 HG2 0.07 -0.07 0.09 -0.04 2.34 2.39 1vycA1 GLU 53 HG3 0.07 -0.05 0.13 -0.04 2.34 2.45 1vycA1 ILE 54 H 0.10 0.13 0.24 -0.55 8.25 8.17 1vycA1 ILE 54 HA -0.04 0.03 0.41 -0.75 4.18 3.82 1vycA1 ILE 54 HB 0.14 -0.05 0.15 -0.04 1.89 2.09 1vycA1 ILE 54 HG12 0.10 0.03 0.15 -0.04 1.49 1.74 1vycA1 ILE 54 HG13 0.11 -0.01 0.05 -0.04 1.21 1.31 1vycA1 ILE 54 HG23 -0.22 -0.00 -0.08 -0.04 0.93 0.59 1vycA1 ILE 54 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1vycA1 ILE 55 H -0.13 0.22 0.21 -0.55 8.25 8.00 1vycA1 ILE 55 HA -0.19 0.23 0.87 -0.75 4.18 4.33 1vycA1 ILE 55 HB -0.09 -0.02 0.02 -0.04 1.89 1.76 1vycA1 ILE 55 HG12 -0.03 -0.08 -0.01 -0.04 1.49 1.33 1vycA1 ILE 55 HG13 -0.03 0.24 -0.57 -0.04 1.21 0.80 1vycA1 ILE 55 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.53 1vycA1 ILE 55 HD13 -0.02 -0.02 -0.14 -0.04 0.88 0.65 1vycA1 GLN 56 H -0.24 0.67 0.15 -0.55 8.47 8.51 1vycA1 GLN 56 HE21 -0.13 0.02 -0.03 -0.04 6.97 6.80 1vycA1 GLN 56 HE22 -0.10 -0.01 -0.04 -0.04 7.69 7.49 1vycA1 GLN 56 HA -0.15 0.14 0.84 -0.75 4.36 4.44 1vycA1 GLN 56 HB2 -0.34 0.00 -0.04 -0.04 2.15 1.74 1vycA1 GLN 56 HB3 -0.24 -0.05 0.17 -0.04 2.02 1.86 1vycA1 GLN 56 HG2 -0.10 -0.01 -0.21 -0.04 2.40 2.03 1vycA1 GLN 56 HG3 -0.13 0.06 0.03 -0.04 2.39 2.30 1vycA1 CYS 57 H -0.09 0.21 0.08 -0.55 8.50 8.15 1vycA1 CYS 57 HA -0.05 0.29 0.66 -0.75 4.58 4.73 1vycA1 CYS 57 HB2 -0.06 0.01 0.09 -0.04 2.97 2.97 1vycA1 CYS 57 HB3 -0.04 -0.05 0.01 -0.04 2.97 2.84 1vycA1 CYS 58 H -0.03 0.58 0.21 -0.55 8.50 8.71 1vycA1 CYS 58 HA -0.03 0.03 0.40 -0.75 4.58 4.23 1vycA1 CYS 58 HB2 -0.03 0.03 -0.17 -0.04 2.97 2.77 1vycA1 CYS 58 HB3 -0.04 0.16 0.08 -0.04 2.97 3.13 1vycA1 ALA 59 H -0.02 0.19 0.08 -0.55 8.40 8.11 1vycA1 ALA 59 HA -0.01 0.31 0.85 -0.75 4.34 4.73 1vycA1 ALA 59 HB3 -0.01 -0.00 0.17 -0.04 1.41 1.52 1vycA1 LYS 60 H -0.01 0.49 0.31 -0.55 8.42 8.65 1vycA1 LYS 60 HA -0.01 0.03 0.16 -0.75 4.32 3.75 1vycA1 LYS 60 HB2 -0.01 -0.06 -0.05 -0.04 1.87 1.71 1vycA1 LYS 60 HB3 -0.00 0.03 0.15 -0.04 1.79 1.93 1vycA1 LYS 60 HG2 -0.01 -0.07 0.12 -0.04 1.46 1.47 1vycA1 LYS 60 HG3 -0.01 0.31 0.34 -0.04 1.46 2.06 1vycA1 LYS 60 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 1vycA1 LYS 60 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.65 1vycA1 LYS 60 HE2 -0.01 -0.03 0.06 -0.04 2.99 2.97 1vycA1 LYS 60 HE3 -0.01 0.05 0.09 -0.04 2.99 3.08 1vycA1 ASP 61 H -0.00 0.15 0.17 -0.55 8.40 8.17 1vycA1 ASP 61 HA 0.00 0.42 0.93 -0.75 4.63 5.22 1vycA1 ASP 61 HB2 0.00 0.01 0.10 -0.04 2.71 2.79 1vycA1 ASP 61 HB3 0.00 -0.02 0.16 -0.04 2.70 2.80 1vycA1 LYS 62 H 0.01 0.80 0.17 -0.55 8.42 8.84 1vycA1 LYS 62 HA 0.01 -0.11 0.14 -0.75 4.32 3.61 1vycA1 LYS 62 HB2 0.01 0.11 -0.30 -0.04 1.87 1.64 1vycA1 LYS 62 HB3 0.01 0.01 0.02 -0.04 1.79 1.79 1vycA1 LYS 62 HG2 0.01 -0.03 -0.16 -0.04 1.46 1.24 1vycA1 LYS 62 HG3 0.01 -0.05 -0.18 -0.04 1.46 1.20 1vycA1 LYS 62 HD2 0.01 0.02 -0.12 -0.04 1.69 1.56 1vycA1 LYS 62 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1vycA1 LYS 62 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.85 1vycA1 LYS 62 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1vycA1 CYS 63 H 0.00 0.16 -0.82 -0.55 8.50 7.29 1vycA1 CYS 63 HA -0.00 0.08 0.15 -0.75 4.58 4.05 1vycA1 CYS 63 HB2 -0.01 0.03 -0.16 -0.04 2.97 2.79 1vycA1 CYS 63 HB3 -0.01 0.01 -0.10 -0.04 2.97 2.83 1vycA1 ASN 64 H 0.00 0.03 -0.41 -0.55 8.53 7.61 1vycA1 ASN 64 HD21 -0.05 0.09 -0.42 -0.04 7.03 6.61 1vycA1 ASN 64 HD22 -0.04 0.04 -0.38 -0.04 7.74 7.31 1vycA1 ASN 64 HA 0.00 0.13 0.25 -0.75 4.76 4.39 1vycA1 ASN 64 HB2 0.02 -0.03 0.07 -0.04 2.88 2.89 1vycA1 ASN 64 HB3 0.03 0.04 -0.03 -0.04 2.79 2.79 1vycA1 ALA 65 H 0.02 0.48 -0.13 -0.55 8.40 8.23 1vycA1 ALA 65 HA 0.04 0.06 0.38 -0.75 4.34 4.07 1vycA1 ALA 65 HB3 0.03 0.03 0.06 -0.04 1.41 1.49