============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 5 1.040 -5.936 4.176 -4.441 -99.200 -91.000 TRP6 5 1.020 -5.153 2.962 -2.615 -99.200 -91.000 TYR 9 0.840 -9.880 7.310 5.820 -99.200 -91.000 TYR 19 0.840 -27.446 13.823 3.653 -99.200 -91.000 TRP 29 1.040 -31.634 23.857 9.124 -99.200 -91.000 TRP6 29 1.020 -30.634 24.692 7.222 -99.200 -91.000 HIS 39 0.900 -25.389 24.153 5.716 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1vibA12 ALA 1 HA 0.02 -0.05 0.22 -0.75 4.34 3.78 1vibA12 ALA 1 HB3 0.02 -0.03 0.04 -0.04 1.41 1.40 1vibA12 SER 2 H 0.03 0.27 0.16 -0.55 8.46 8.38 1vibA12 SER 2 HA 0.10 0.08 0.54 -0.75 4.49 4.46 1vibA12 SER 2 HB2 0.11 -0.04 -0.02 -0.04 3.95 3.96 1vibA12 SER 2 HB3 0.27 -0.03 0.15 -0.04 3.93 4.28 1vibA12 ALA 3 H 0.22 0.11 0.07 -0.55 8.40 8.25 1vibA12 ALA 3 HA -0.10 0.22 0.74 -0.75 4.34 4.44 1vibA12 ALA 3 HB3 -0.25 0.02 0.08 -0.04 1.41 1.22 1vibA12 THR 4 H -0.59 0.13 0.07 -0.55 8.28 7.35 1vibA12 THR 4 HA -0.24 0.13 0.48 -0.75 4.39 4.01 1vibA12 THR 4 HB -0.33 0.03 0.21 -0.04 4.32 4.18 1vibA12 THR 4 HG23 -0.18 0.00 0.03 -0.04 1.22 1.03 1vibA12 TRP 5 H -0.09 0.59 -0.11 -0.55 7.97 7.81 1vibA12 TRP 5 HA 0.02 0.17 0.78 -0.75 4.62 4.84 1vibA12 TRP 5 HB2 0.01 0.17 0.06 -0.04 3.23 3.43 1vibA12 TRP 5 HB3 0.01 0.06 0.07 -0.04 3.23 3.33 1vibA12 TRP 5 HD1 0.00 0.01 -0.05 -0.04 7.22 7.14 1vibA12 TRP 5 HE1 -0.00 -0.00 -0.05 -0.04 10.20 10.10 1vibA12 TRP 5 HE3 0.01 0.01 0.04 -0.04 7.59 7.61 1vibA12 TRP 5 HZ2 -0.00 -0.01 -0.04 -0.04 7.44 7.34 1vibA12 TRP 5 HZ3 0.00 -0.01 -0.01 -0.04 7.13 7.08 1vibA12 TRP 5 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 1vibA12 GLY 6 H 0.32 0.59 0.22 -0.55 8.43 9.01 1vibA12 GLY 6 HA2 0.13 0.19 0.14 -0.51 4.01 3.96 1vibA12 GLY 6 HA3 0.11 -0.06 0.34 -0.51 4.01 3.89 1vibA12 ALA 7 H 0.07 0.13 0.21 -0.55 8.40 8.27 1vibA12 ALA 7 HA 0.05 -0.01 0.34 -0.75 4.34 3.97 1vibA12 ALA 7 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 1vibA12 ALA 8 H 0.11 0.58 -0.61 -0.55 8.40 7.93 1vibA12 ALA 8 HA 0.09 -0.03 0.27 -0.75 4.34 3.91 1vibA12 ALA 8 HB3 0.24 0.02 -0.10 -0.04 1.41 1.52 1vibA12 TYR 9 H 0.23 0.52 -0.37 -0.55 8.29 8.12 1vibA12 TYR 9 HA 0.06 0.15 0.71 -0.75 4.56 4.73 1vibA12 TYR 9 HB2 0.07 -0.00 -0.01 -0.04 3.06 3.08 1vibA12 TYR 9 HB3 0.05 0.04 0.06 -0.04 2.98 3.08 1vibA12 TYR 9 HD2 0.03 0.10 -0.11 -0.04 7.15 7.13 1vibA12 TYR 9 HE2 0.01 0.02 -0.01 -0.04 6.85 6.84 1vibA12 ALA 11 H -0.30 0.28 0.12 -0.55 8.40 7.95 1vibA12 ALA 11 HA -0.15 0.01 0.35 -0.75 4.34 3.80 1vibA12 ALA 11 HB3 -0.40 0.02 0.01 -0.04 1.41 0.99 1vibA12 CYS 12 H -0.68 0.29 0.04 -0.55 8.50 7.60 1vibA12 CYS 12 HA -0.06 0.14 0.64 -0.75 4.58 4.55 1vibA12 CYS 12 HB2 0.06 0.01 0.04 -0.04 2.97 3.04 1vibA12 CYS 12 HB3 0.00 0.07 0.09 -0.04 2.97 3.10 1vibA12 GLU 13 H -0.14 0.04 -0.33 -0.55 8.60 7.63 1vibA12 GLU 13 HA -0.01 0.23 0.80 -0.75 4.29 4.55 1vibA12 GLU 13 HB2 -0.02 0.14 -0.04 -0.04 2.09 2.13 1vibA12 GLU 13 HB3 -0.06 -0.04 -0.02 -0.04 1.99 1.83 1vibA12 GLU 13 HG2 -0.00 0.06 -0.06 -0.04 2.34 2.30 1vibA12 GLU 13 HG3 -0.01 -0.07 -0.25 -0.04 2.34 1.97 1vibA12 ASN 14 H -0.07 0.11 -0.03 -0.55 8.53 8.00 1vibA12 ASN 14 HA -0.01 0.05 0.35 -0.75 4.76 4.40 1vibA12 ASN 14 HB2 -0.05 0.14 0.11 -0.04 2.88 3.04 1vibA12 ASN 14 HB3 -0.02 0.05 -0.00 -0.04 2.79 2.78 1vibA12 ASN 14 HD21 -0.02 0.04 0.03 -0.04 7.03 7.03 1vibA12 ASN 14 HD22 -0.02 0.03 0.04 -0.04 7.74 7.74 1vibA12 ASN 15 H -0.02 0.18 -0.41 -0.55 8.53 7.72 1vibA12 ASN 15 HA 0.00 0.04 0.38 -0.75 4.76 4.43 1vibA12 ASN 15 HB2 0.01 0.05 -0.09 -0.04 2.88 2.81 1vibA12 ASN 15 HB3 0.00 0.04 0.05 -0.04 2.79 2.84 1vibA12 ASN 15 HD21 0.02 0.00 -0.09 -0.04 7.03 6.92 1vibA12 ASN 15 HD22 0.00 0.59 -0.19 -0.04 7.74 8.10 1vibA12 CYS 16 H 0.01 0.34 -0.25 -0.55 8.50 8.05 1vibA12 CYS 16 HA 0.04 0.04 0.41 -0.75 4.58 4.32 1vibA12 CYS 16 HB2 0.03 0.08 -0.05 -0.04 2.97 2.98 1vibA12 CYS 16 HB3 0.04 -0.06 -0.15 -0.04 2.97 2.75 1vibA12 ARG 17 H 0.03 0.37 -0.39 -0.55 8.46 7.91 1vibA12 ARG 17 HA 0.13 0.07 0.59 -0.75 4.34 4.37 1vibA12 ARG 17 HB2 0.03 0.01 -0.04 -0.04 1.90 1.86 1vibA12 ARG 17 HB3 0.03 -0.03 0.19 -0.04 1.80 1.94 1vibA12 ARG 17 HG2 0.05 0.00 -0.14 -0.04 1.67 1.54 1vibA12 ARG 17 HG3 0.14 -0.01 -0.08 -0.04 1.67 1.68 1vibA12 ARG 17 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 1vibA12 ARG 17 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 1vibA12 LYS 18 H 0.03 0.64 0.14 -0.55 8.42 8.68 1vibA12 LYS 18 HA -0.01 0.01 0.33 -0.75 4.32 3.90 1vibA12 LYS 18 HB2 0.00 0.07 0.15 -0.04 1.87 2.05 1vibA12 LYS 18 HB3 -0.01 -0.00 -0.01 -0.04 1.79 1.73 1vibA12 LYS 18 HG2 -0.00 -0.02 0.04 -0.04 1.46 1.43 1vibA12 LYS 18 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 1vibA12 LYS 18 HD2 -0.01 0.00 -0.04 -0.04 1.69 1.60 1vibA12 LYS 18 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.62 1vibA12 LYS 18 HE2 -0.01 -0.06 -0.05 -0.04 2.99 2.83 1vibA12 LYS 18 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1vibA12 LYS 19 H 0.02 0.59 -0.14 -0.55 8.42 8.34 1vibA12 LYS 19 HA -0.00 -0.01 0.27 -0.75 4.32 3.83 1vibA12 LYS 19 HB2 0.02 0.11 0.14 -0.04 1.87 2.10 1vibA12 LYS 19 HB3 0.05 -0.07 0.17 -0.04 1.79 1.89 1vibA12 LYS 19 HG2 0.04 -0.03 -0.06 -0.04 1.46 1.37 1vibA12 LYS 19 HG3 0.05 -0.01 -0.19 -0.04 1.46 1.27 1vibA12 LYS 19 HD2 0.01 -0.01 -0.11 -0.04 1.69 1.54 1vibA12 LYS 19 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 1vibA12 LYS 19 HE2 0.02 0.01 -0.03 -0.04 2.99 2.94 1vibA12 LYS 19 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1vibA12 TYR 20 H 0.14 0.56 -0.31 -0.55 8.29 8.13 1vibA12 TYR 20 HA -0.02 -0.04 0.47 -0.75 4.56 4.22 1vibA12 TYR 20 HB2 -0.01 0.04 0.30 -0.04 3.06 3.35 1vibA12 TYR 20 HB3 -0.01 0.23 0.37 -0.04 2.98 3.52 1vibA12 TYR 20 HD2 -0.03 -0.03 -0.20 -0.04 7.15 6.84 1vibA12 TYR 20 HE2 -0.04 -0.04 -0.06 -0.04 6.85 6.68 1vibA12 ASP 21 H -0.15 0.56 -0.29 -0.55 8.40 7.97 1vibA12 ASP 21 HA -0.61 0.00 0.58 -0.75 4.63 3.85 1vibA12 ASP 21 HB2 -0.18 0.17 0.17 -0.04 2.71 2.84 1vibA12 ASP 21 HB3 -0.17 -0.05 0.01 -0.04 2.70 2.44 1vibA12 LEU 22 H -0.11 0.52 -0.12 -0.55 8.37 8.12 1vibA12 LEU 22 HA -0.08 0.11 0.74 -0.75 4.35 4.36 1vibA12 LEU 22 HB2 -0.03 -0.02 -0.06 -0.04 1.64 1.49 1vibA12 LEU 22 HB3 -0.03 -0.06 0.11 -0.04 1.64 1.61 1vibA12 LEU 22 HG -0.06 0.10 -0.22 -0.04 1.64 1.42 1vibA12 LEU 22 HD13 -0.02 -0.04 -0.14 -0.04 0.93 0.69 1vibA12 LEU 22 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 1vibA12 CYS 23 H -0.12 0.17 -0.36 -0.55 8.50 7.65 1vibA12 CYS 23 HA -0.02 0.09 0.80 -0.75 4.58 4.70 1vibA12 CYS 23 HB2 0.00 -0.06 -0.04 -0.04 2.97 2.83 1vibA12 CYS 23 HB3 -0.03 0.14 0.20 -0.04 2.97 3.24 1vibA12 ILE 24 H -0.19 0.38 0.08 -0.55 8.25 7.98 1vibA12 ILE 24 HA -0.41 0.08 0.27 -0.75 4.18 3.36 1vibA12 ILE 24 HB -0.24 0.12 0.18 -0.04 1.89 1.91 1vibA12 ILE 24 HG12 -0.24 -0.13 -0.16 -0.04 1.49 0.91 1vibA12 ILE 24 HG13 -0.20 0.09 0.21 -0.04 1.21 1.27 1vibA12 ILE 24 HG23 -0.17 -0.05 0.06 -0.04 0.93 0.73 1vibA12 ILE 24 HD13 -0.21 0.01 0.06 -0.04 0.88 0.70 1vibA12 ARG 25 H -0.19 0.56 0.47 -0.55 8.46 8.75 1vibA12 ARG 25 HA -0.01 0.11 0.64 -0.75 4.34 4.32 1vibA12 ARG 25 HB2 0.28 -0.01 0.26 -0.04 1.90 2.39 1vibA12 ARG 25 HB3 0.14 -0.05 0.30 -0.04 1.80 2.15 1vibA12 ARG 25 HG2 0.06 0.22 0.11 -0.04 1.67 2.02 1vibA12 ARG 25 HG3 0.07 -0.08 0.09 -0.04 1.67 1.71 1vibA12 ARG 25 HD2 0.01 0.00 -0.05 -0.04 3.22 3.14 1vibA12 ARG 25 HD3 0.01 -0.07 -0.04 -0.04 3.22 3.07 1vibA12 CYS 26 H -0.12 0.74 -0.51 -0.55 8.50 8.07 1vibA12 CYS 26 HA 0.01 -0.03 0.22 -0.75 4.58 4.03 1vibA12 CYS 26 HB2 -0.03 0.05 -0.05 -0.04 2.97 2.91 1vibA12 CYS 26 HB3 -0.00 -0.09 0.13 -0.04 2.97 2.97 1vibA12 GLN 27 H 0.04 0.06 -0.87 -0.55 8.47 7.16 1vibA12 GLN 27 HA 0.06 0.16 0.74 -0.75 4.36 4.57 1vibA12 GLN 27 HB2 0.03 0.03 -0.05 -0.04 2.15 2.11 1vibA12 GLN 27 HB3 0.02 0.04 -0.04 -0.04 2.02 2.00 1vibA12 GLN 27 HG2 0.03 -0.06 0.02 -0.04 2.40 2.35 1vibA12 GLN 27 HG3 0.01 0.05 -0.05 -0.04 2.39 2.36 1vibA12 GLN 27 HE21 -0.03 0.05 0.03 -0.04 6.97 6.97 1vibA12 GLN 27 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1vibA12 GLY 28 H 0.05 0.15 0.04 -0.55 8.43 8.13 1vibA12 GLY 28 HA2 0.03 0.06 0.38 -0.51 4.01 3.97 1vibA12 GLY 28 HA3 0.04 0.08 0.45 -0.51 4.01 4.07 1vibA12 LYS 29 H 0.09 0.34 0.39 -0.55 8.42 8.68 1vibA12 LYS 29 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1vibA12 LYS 29 HB2 0.12 -0.02 0.22 -0.04 1.87 2.15 1vibA12 LYS 29 HB3 0.36 0.15 0.20 -0.04 1.79 2.45 1vibA12 LYS 29 HG2 -0.05 -0.02 -0.11 -0.04 1.46 1.24 1vibA12 LYS 29 HG3 0.01 -0.03 0.08 -0.04 1.46 1.48 1vibA12 LYS 29 HD2 0.22 0.04 0.10 -0.04 1.69 2.00 1vibA12 LYS 29 HD3 0.40 -0.02 0.01 -0.04 1.68 2.03 1vibA12 LYS 29 HE2 0.06 -0.02 0.05 -0.04 2.99 3.04 1vibA12 LYS 29 HE3 0.09 0.03 0.04 -0.04 2.99 3.12 1vibA12 TRP 30 H 0.33 0.53 -0.52 -0.55 7.97 7.77 1vibA12 TRP 30 HA -0.00 0.22 0.74 -0.75 4.62 4.82 1vibA12 TRP 30 HB2 -0.01 0.10 -0.00 -0.04 3.23 3.28 1vibA12 TRP 30 HB3 0.00 -0.25 -0.03 -0.04 3.23 2.92 1vibA12 TRP 30 HD1 -0.03 0.10 -0.20 -0.04 7.22 7.06 1vibA12 TRP 30 HE1 -0.08 0.06 -0.08 -0.04 10.20 10.06 1vibA12 TRP 30 HE3 0.02 -0.04 -0.19 -0.04 7.59 7.35 1vibA12 TRP 30 HZ2 -0.32 0.04 -0.11 -0.04 7.44 7.02 1vibA12 TRP 30 HZ3 0.08 -0.07 -0.23 -0.04 7.13 6.87 1vibA12 TRP 30 HH2 0.25 0.02 -0.19 -0.04 7.19 7.22 1vibA12 ALA 31 H 0.07 0.62 -0.66 -0.55 8.40 7.88 1vibA12 ALA 31 HA 0.07 -0.04 0.37 -0.75 4.34 3.99 1vibA12 ALA 31 HB3 0.03 0.01 0.17 -0.04 1.41 1.58 1vibA12 GLY 32 H 0.11 0.51 0.64 -0.55 8.43 9.13 1vibA12 GLY 32 HA2 0.07 -0.02 0.43 -0.51 4.01 3.97 1vibA12 GLY 32 HA3 0.05 0.21 0.75 -0.51 4.01 4.51 1vibA12 LYS 33 H 0.17 0.64 -0.26 -0.55 8.42 8.41 1vibA12 LYS 33 HA 0.15 0.18 0.62 -0.75 4.32 4.51 1vibA12 LYS 33 HB2 0.29 -0.01 -0.00 -0.04 1.87 2.11 1vibA12 LYS 33 HB3 0.20 -0.05 0.07 -0.04 1.79 1.97 1vibA12 LYS 33 HG2 -0.24 0.06 -0.06 -0.04 1.46 1.18 1vibA12 LYS 33 HG3 -0.03 0.02 -0.11 -0.04 1.46 1.31 1vibA12 LYS 33 HD2 0.01 0.07 -0.48 -0.04 1.69 1.24 1vibA12 LYS 33 HD3 0.05 -0.16 -0.87 -0.04 1.68 0.66 1vibA12 LYS 33 HE2 -0.15 0.13 -0.05 -0.04 2.99 2.88 1vibA12 LYS 33 HE3 -0.09 -0.02 -0.09 -0.04 2.99 2.75 1vibA12 ARG 34 H 0.17 0.13 -0.27 -0.55 8.46 7.94 1vibA12 ARG 34 HA 0.07 0.01 0.41 -0.75 4.34 4.07 1vibA12 ARG 34 HB2 0.07 0.03 0.06 -0.04 1.90 2.02 1vibA12 ARG 34 HB3 0.04 0.06 -0.08 -0.04 1.80 1.78 1vibA12 ARG 34 HG2 0.05 0.13 0.14 -0.04 1.67 1.96 1vibA12 ARG 34 HG3 0.03 0.04 0.04 -0.04 1.67 1.74 1vibA12 ARG 34 HD2 -0.03 -0.11 0.08 -0.04 3.22 3.12 1vibA12 ARG 34 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 1vibA12 GLY 35 H 0.11 0.16 -0.45 -0.55 8.43 7.70 1vibA12 GLY 35 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 1vibA12 GLY 35 HA3 0.09 0.07 0.25 -0.51 4.01 3.91 1vibA12 LYS 36 H 0.26 0.62 -0.27 -0.55 8.42 8.48 1vibA12 LYS 36 HA 0.08 0.08 0.92 -0.75 4.32 4.65 1vibA12 LYS 36 HB2 0.42 0.07 0.02 -0.04 1.87 2.33 1vibA12 LYS 36 HB3 0.54 -0.01 -0.04 -0.04 1.79 2.24 1vibA12 LYS 36 HG2 0.12 -0.06 0.09 -0.04 1.46 1.56 1vibA12 LYS 36 HG3 0.13 0.04 -0.14 -0.04 1.46 1.45 1vibA12 LYS 36 HD2 0.10 0.03 -0.03 -0.04 1.69 1.75 1vibA12 LYS 36 HD3 0.23 0.02 -0.03 -0.04 1.68 1.86 1vibA12 LYS 36 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 1vibA12 LYS 36 HE3 0.02 0.04 -0.02 -0.04 2.99 2.99 1vibA12 CYS 37 H -0.02 0.33 -0.03 -0.55 8.50 8.23 1vibA12 CYS 37 HA -3.47 0.06 0.26 -0.75 4.58 0.67 1vibA12 CYS 37 HB2 -0.99 -0.06 -0.18 -0.04 2.97 1.70 1vibA12 CYS 37 HB3 -0.53 0.01 -0.10 -0.04 2.97 2.32 1vibA12 ALA 38 H -0.26 0.27 -0.51 -0.55 8.40 7.36 1vibA12 ALA 38 HA -0.13 0.13 0.51 -0.75 4.34 4.09 1vibA12 ALA 38 HB3 -0.05 0.05 0.05 -0.04 1.41 1.41 1vibA12 ALA 39 H -0.03 0.18 0.02 -0.55 8.40 8.03 1vibA12 ALA 39 HA -0.01 0.01 0.38 -0.75 4.34 3.97 1vibA12 ALA 39 HB3 0.02 0.02 0.16 -0.04 1.41 1.58 1vibA12 HIS 40 H 0.07 0.45 -0.17 -0.55 8.41 8.21 1vibA12 HIS 40 HA 0.07 -0.03 0.35 -0.75 4.63 4.26 1vibA12 HIS 40 HB2 0.23 -0.01 -0.01 -0.04 3.26 3.44 1vibA12 HIS 40 HB3 -0.12 0.06 -0.04 -0.04 3.20 3.05 1vibA12 HIS 40 HD2 0.46 -0.02 -0.07 -0.04 6.97 7.30 1vibA12 HIS 40 HE1 0.12 -0.01 -0.06 -0.04 7.75 7.76 1vibA12 CYS 41 H -0.02 0.49 -0.17 -0.55 8.50 8.26 1vibA12 CYS 41 HA 0.14 -0.01 0.51 -0.75 4.58 4.46 1vibA12 CYS 41 HB2 0.02 0.22 0.36 -0.04 2.97 3.53 1vibA12 CYS 41 HB3 0.14 0.10 0.29 -0.04 2.97 3.45 1vibA12 ILE 42 H 0.07 0.56 -0.14 -0.55 8.25 8.19 1vibA12 ILE 42 HA -0.56 0.01 0.54 -0.75 4.18 3.42 1vibA12 ILE 42 HB -0.05 0.05 0.04 -0.04 1.89 1.89 1vibA12 ILE 42 HG12 -0.42 -0.03 0.01 -0.04 1.49 1.01 1vibA12 ILE 42 HG13 -1.03 0.00 0.01 -0.04 1.21 0.15 1vibA12 ILE 42 HG23 -0.09 0.00 -0.11 -0.04 0.93 0.68 1vibA12 ILE 42 HD13 -0.07 -0.01 -0.05 -0.04 0.88 0.72 1vibA12 ILE 43 H -0.00 0.79 -0.02 -0.55 8.25 8.47 1vibA12 ILE 43 HA -0.04 -0.03 0.36 -0.75 4.18 3.72 1vibA12 ILE 43 HB -0.00 0.25 0.11 -0.04 1.89 2.21 1vibA12 ILE 43 HG12 -0.03 -0.06 0.01 -0.04 1.49 1.37 1vibA12 ILE 43 HG13 -0.02 0.14 0.02 -0.04 1.21 1.31 1vibA12 ILE 43 HG23 -0.03 -0.02 0.00 -0.04 0.93 0.84 1vibA12 ILE 43 HD13 -0.08 -0.04 -0.15 -0.04 0.88 0.57 1vibA12 GLN 44 H 0.04 0.27 -0.91 -0.55 8.47 7.32 1vibA12 GLN 44 HA 0.04 0.05 0.52 -0.75 4.36 4.21 1vibA12 GLN 44 HB2 0.11 0.35 0.26 -0.04 2.15 2.82 1vibA12 GLN 44 HB3 0.08 -0.04 0.07 -0.04 2.02 2.09 1vibA12 GLN 44 HG2 0.11 -0.02 0.01 -0.04 2.40 2.46 1vibA12 GLN 44 HG3 0.09 -0.05 0.01 -0.04 2.39 2.40 1vibA12 GLN 44 HE21 0.92 0.01 -0.11 -0.04 6.97 7.75 1vibA12 GLN 44 HE22 0.21 -0.08 -0.06 -0.04 7.69 7.72 1vibA12 LYS 45 H -0.01 0.38 0.16 -0.55 8.42 8.40 1vibA12 LYS 45 HA 0.01 -0.06 0.12 -0.75 4.32 3.64 1vibA12 LYS 45 HB2 -0.05 -0.09 0.03 -0.04 1.87 1.72 1vibA12 LYS 45 HB3 0.02 0.14 0.20 -0.04 1.79 2.11 1vibA12 LYS 45 HG2 -0.65 0.01 0.20 -0.04 1.46 0.97 1vibA12 LYS 45 HG3 -0.22 0.12 0.04 -0.04 1.46 1.36 1vibA12 LYS 45 HD2 -0.18 -0.05 -0.06 -0.04 1.69 1.35 1vibA12 LYS 45 HD3 -0.67 -0.02 0.00 -0.04 1.68 0.95 1vibA12 LYS 45 HE2 -0.25 0.05 -0.04 -0.04 2.99 2.71 1vibA12 LYS 45 HE3 -0.14 -0.03 -0.16 -0.04 2.99 2.63 1vibA12 ASN 46 H -0.06 0.24 -1.01 -0.55 8.53 7.16 1vibA12 ASN 46 HA -0.03 0.06 0.64 -0.75 4.76 4.67 1vibA12 ASN 46 HB2 -0.08 0.13 0.00 -0.04 2.88 2.89 1vibA12 ASN 46 HB3 -0.04 0.05 0.06 -0.04 2.79 2.83 1vibA12 ASN 46 HD21 -0.06 0.01 -0.06 -0.04 7.03 6.88 1vibA12 ASN 46 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.61 1vibA12 ASN 47 H -0.01 0.65 0.15 -0.55 8.53 8.78 1vibA12 ASN 47 HA 0.00 -0.04 0.37 -0.75 4.76 4.34 1vibA12 ASN 47 HB2 0.01 0.14 0.30 -0.04 2.88 3.28 1vibA12 ASN 47 HB3 0.01 -0.06 -0.01 -0.04 2.79 2.70 1vibA12 ASN 47 HD21 -0.01 0.48 0.23 -0.04 7.03 7.70 1vibA12 ASN 47 HD22 -0.01 -0.09 0.06 -0.04 7.74 7.65 1vibA12 CYS 48 H 0.01 0.61 -0.46 -0.55 8.50 8.10 1vibA12 CYS 48 HA 0.02 0.01 0.39 -0.75 4.58 4.25 1vibA12 CYS 48 HB2 0.02 0.12 0.01 -0.04 2.97 3.07 1vibA12 CYS 48 HB3 0.01 0.08 -0.02 -0.04 2.97 3.00 1vibA12 LYS 49 H 0.01 0.40 -0.26 -0.55 8.42 8.01 1vibA12 LYS 49 HA 0.03 -0.06 0.40 -0.75 4.32 3.93 1vibA12 LYS 49 HB2 0.01 0.18 0.23 -0.04 1.87 2.25 1vibA12 LYS 49 HB3 0.02 -0.02 0.03 -0.04 1.79 1.78 1vibA12 LYS 49 HG2 0.00 0.04 0.18 -0.04 1.46 1.65 1vibA12 LYS 49 HG3 -0.01 -0.01 0.19 -0.04 1.46 1.59 1vibA12 LYS 49 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 1vibA12 LYS 49 HD3 0.02 -0.02 0.00 -0.04 1.68 1.65 1vibA12 LYS 49 HE2 0.02 -0.04 -0.03 -0.04 2.99 2.89 1vibA12 LYS 49 HE3 0.01 -0.02 0.01 -0.04 2.99 2.94 1vibA12 GLY 50 H 0.01 0.27 -0.11 -0.55 8.43 8.06 1vibA12 GLY 50 HA2 0.02 0.07 0.27 -0.51 4.01 3.86 1vibA12 GLY 50 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 1vibA12 LYS 51 H 0.03 0.28 -1.04 -0.55 8.42 7.13 1vibA12 LYS 51 HA 0.02 0.07 0.71 -0.75 4.32 4.36 1vibA12 LYS 51 HB2 0.02 -0.08 0.06 -0.04 1.87 1.84 1vibA12 LYS 51 HB3 0.03 0.12 0.19 -0.04 1.79 2.08 1vibA12 LYS 51 HG2 0.05 0.00 0.14 -0.04 1.46 1.61 1vibA12 LYS 51 HG3 0.05 -0.06 -0.18 -0.04 1.46 1.23 1vibA12 LYS 51 HD2 0.03 -0.05 0.00 -0.04 1.69 1.63 1vibA12 LYS 51 HD3 0.03 -0.04 0.04 -0.04 1.68 1.67 1vibA12 LYS 51 HE2 0.04 0.18 0.13 -0.04 2.99 3.30 1vibA12 LYS 51 HE3 0.04 -0.07 0.04 -0.04 2.99 2.96 1vibA12 CYS 52 H 0.06 0.56 0.20 -0.55 8.50 8.78 1vibA12 CYS 52 HA 0.11 0.13 0.81 -0.75 4.58 4.87 1vibA12 CYS 52 HB2 0.11 0.12 0.07 -0.04 2.97 3.23 1vibA12 CYS 52 HB3 0.33 -0.08 -0.05 -0.04 2.97 3.12 1vibA12 LYS 53 H 0.10 0.42 0.23 -0.55 8.42 8.61 1vibA12 LYS 53 HA 0.20 0.02 0.51 -0.75 4.32 4.31 1vibA12 LYS 53 HB2 0.06 0.01 0.16 -0.04 1.87 2.06 1vibA12 LYS 53 HB3 0.09 -0.10 -0.07 -0.04 1.79 1.67 1vibA12 LYS 53 HG2 0.08 0.05 0.00 -0.04 1.46 1.56 1vibA12 LYS 53 HG3 0.04 -0.10 0.02 -0.04 1.46 1.38 1vibA12 LYS 53 HD2 0.07 -0.16 -0.39 -0.04 1.69 1.17 1vibA12 LYS 53 HD3 0.10 0.10 -0.08 -0.04 1.68 1.77 1vibA12 LYS 53 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 1vibA12 LYS 53 HE3 -0.00 -0.11 -0.08 -0.04 2.99 2.76 1vibA12 LYS 54 H 0.07 0.27 0.33 -0.55 8.42 8.54 1vibA12 LYS 54 HA -0.03 0.06 0.29 -0.75 4.32 3.89 1vibA12 LYS 54 HB2 -0.20 -0.05 0.03 -0.04 1.87 1.61 1vibA12 LYS 54 HB3 -0.14 0.12 0.13 -0.04 1.79 1.86 1vibA12 LYS 54 HG2 0.05 0.00 0.17 -0.04 1.46 1.64 1vibA12 LYS 54 HG3 -0.04 -0.12 -0.03 -0.04 1.46 1.23 1vibA12 LYS 54 HD2 -0.26 0.05 0.04 -0.04 1.69 1.48 1vibA12 LYS 54 HD3 -0.11 -0.01 0.00 -0.04 1.68 1.52 1vibA12 LYS 54 HE2 -1.55 -0.01 -0.03 -0.04 2.99 1.35 1vibA12 LYS 54 HE3 -0.67 -0.02 -0.04 -0.04 2.99 2.21 1vibA12 GLU 55 H -0.02 0.16 0.09 -0.55 8.60 8.28 1vibA12 GLU 55 HA 0.11 0.10 0.60 -0.75 4.29 4.34 1vibA12 GLU 55 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 1vibA12 GLU 55 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 1vibA12 GLU 55 HG2 0.05 -0.02 -0.10 -0.04 2.34 2.22 1vibA12 GLU 55 HG3 0.03 0.16 -0.06 -0.04 2.34 2.43