============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 7 1.000 -171.714 20.567 -14.608 -99.200 -91.000 HIS 11 0.900 -171.299 17.019 -26.523 -99.200 -91.000 TRP 31 1.040 -163.202 13.659 -27.289 -99.200 -91.000 TRP6 31 1.020 -164.590 12.690 -28.936 -99.200 -91.000 HIS 44 0.900 -176.831 4.129 -21.583 -99.200 -91.000 TYR 49 0.840 -159.077 11.302 -25.754 -99.200 -91.000 HIS 54 0.900 -162.550 8.525 -26.960 -99.200 -91.000 TYR 58 0.840 -172.536 -0.950 -15.339 -99.200 -91.000 HIS 66 0.900 -169.629 11.068 -7.358 -99.200 -91.000 PHE 71 1.000 -166.984 7.198 -11.537 -99.200 -91.000 TYR 77 0.840 -145.935 5.065 -9.312 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knlS1 SER 4 HA -0.04 -0.02 0.11 -0.75 4.49 3.78 3knlS1 SER 4 HB2 0.01 -0.01 -0.13 -0.04 3.95 3.78 3knlS1 SER 4 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 3knlS1 LEU 5 H -0.02 0.15 -0.01 -0.55 8.37 7.94 3knlS1 LEU 5 HA -0.02 -0.08 0.29 -0.75 4.35 3.79 3knlS1 LEU 5 HB2 -0.17 0.05 -0.39 -0.04 1.64 1.09 3knlS1 LEU 5 HB3 0.04 0.15 0.41 -0.04 1.64 2.19 3knlS1 LEU 5 HG -0.10 0.01 -0.11 -0.04 1.64 1.41 3knlS1 LEU 5 HD13 0.15 -0.05 -0.39 -0.04 0.93 0.60 3knlS1 LEU 5 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 3knlS1 LYS 6 H 0.01 0.10 0.04 -0.55 8.42 8.02 3knlS1 LYS 6 HA 0.03 0.28 0.82 -0.75 4.32 4.70 3knlS1 LYS 6 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 3knlS1 LYS 6 HB3 0.01 0.03 -0.05 -0.04 1.79 1.74 3knlS1 LYS 6 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 3knlS1 LYS 6 HG3 0.01 0.02 -0.00 -0.04 1.46 1.45 3knlS1 LYS 6 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 3knlS1 LYS 6 HD3 0.00 0.04 -0.02 -0.04 1.68 1.66 3knlS1 LYS 6 HE2 -0.00 0.11 0.01 -0.04 2.99 3.06 3knlS1 LYS 6 HE3 0.00 0.01 -0.06 -0.04 2.99 2.90 3knlS1 LYS 7 H 0.03 0.10 -0.36 -0.55 8.42 7.64 3knlS1 LYS 7 HA 0.02 0.15 0.56 -0.75 4.32 4.30 3knlS1 LYS 7 HB2 0.02 -0.07 0.08 -0.04 1.87 1.86 3knlS1 LYS 7 HB3 0.02 0.01 0.17 -0.04 1.79 1.95 3knlS1 LYS 7 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 3knlS1 LYS 7 HG3 0.01 0.07 0.14 -0.04 1.46 1.65 3knlS1 LYS 7 HD2 0.01 0.03 -0.06 -0.04 1.69 1.62 3knlS1 LYS 7 HD3 0.01 0.02 -1.18 -0.04 1.68 0.49 3knlS1 LYS 7 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.83 3knlS1 LYS 7 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.82 3knlS1 GLY 8 H 0.05 0.39 0.02 -0.55 8.43 8.33 3knlS1 GLY 8 HA2 0.05 0.05 0.25 -0.51 4.01 3.85 3knlS1 GLY 8 HA3 0.08 0.08 0.70 -0.51 4.01 4.36 3knlS1 VAL 9 H 0.13 -0.21 0.25 -0.55 8.24 7.86 3knlS1 VAL 9 HA 0.15 0.26 0.49 -0.75 4.13 4.28 3knlS1 VAL 9 HB -0.02 -0.08 -0.01 -0.04 2.12 1.97 3knlS1 VAL 9 HG13 -0.08 0.01 0.12 -0.04 0.97 0.98 3knlS1 VAL 9 HG23 0.02 -0.01 -0.26 -0.04 0.95 0.67 3knlS1 PHE 10 H 0.25 -0.15 0.19 -0.55 8.34 8.08 3knlS1 PHE 10 HA 0.01 -0.00 0.31 -0.75 4.62 4.18 3knlS1 PHE 10 HB2 0.02 0.02 0.22 -0.04 3.15 3.37 3knlS1 PHE 10 HB3 0.01 -0.01 0.09 -0.04 3.06 3.11 3knlS1 PHE 10 HD2 0.02 -0.10 -0.21 -0.04 7.28 6.94 3knlS1 PHE 10 HE2 0.03 0.09 -0.15 -0.04 7.38 7.30 3knlS1 PHE 10 HZ 0.03 0.00 -0.17 -0.04 7.32 7.15 3knlS1 VAL 11 H -0.17 0.04 -0.93 -0.55 8.24 6.63 3knlS1 VAL 11 HA -0.34 -0.11 0.59 -0.75 4.13 3.52 3knlS1 VAL 11 HB -0.24 0.17 0.19 -0.04 2.12 2.20 3knlS1 VAL 11 HG13 -0.08 -0.05 0.01 -0.04 0.97 0.80 3knlS1 VAL 11 HG23 -0.14 0.01 -0.01 -0.04 0.95 0.77 3knlS1 ASP 12 H -0.09 0.32 0.39 -0.55 8.40 8.47 3knlS1 ASP 12 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 3knlS1 ASP 12 HB2 -0.08 0.06 0.18 -0.04 2.71 2.82 3knlS1 ASP 12 HB3 -0.45 -0.10 0.06 -0.04 2.70 2.17 3knlS1 ASP 13 H -0.02 0.12 0.16 -0.55 8.40 8.12 3knlS1 ASP 13 HA -0.07 0.16 0.55 -0.75 4.63 4.51 3knlS1 ASP 13 HB2 0.02 0.00 0.16 -0.04 2.71 2.85 3knlS1 ASP 13 HB3 0.02 0.01 -0.02 -0.04 2.70 2.67 3knlS1 HIS 14 H 0.02 0.12 -0.12 -0.55 8.41 7.90 3knlS1 HIS 14 HA 0.01 0.07 0.33 -0.75 4.63 4.28 3knlS1 HIS 14 HB2 0.03 0.07 0.12 -0.04 3.26 3.44 3knlS1 HIS 14 HB3 0.02 0.01 0.10 -0.04 3.20 3.29 3knlS1 HIS 14 HD2 0.11 0.06 -0.14 -0.04 6.97 6.95 3knlS1 HIS 14 HE1 0.06 0.03 -0.02 -0.04 7.75 7.78 3knlS1 LEU 15 H -0.24 0.16 -1.02 -0.55 8.37 6.72 3knlS1 LEU 15 HA -0.07 0.12 0.65 -0.75 4.35 4.30 3knlS1 LEU 15 HB2 -0.23 0.35 0.11 -0.04 1.64 1.83 3knlS1 LEU 15 HB3 -0.12 0.03 -0.02 -0.04 1.64 1.49 3knlS1 LEU 15 HG -0.11 0.01 -0.05 -0.04 1.64 1.45 3knlS1 LEU 15 HD13 -0.09 0.01 -0.05 -0.04 0.93 0.75 3knlS1 LEU 15 HD23 -0.08 -0.02 -0.12 -0.04 0.89 0.63 3knlS1 LEU 16 H -0.09 0.21 0.13 -0.55 8.37 8.07 3knlS1 LEU 16 HA -0.05 0.05 0.32 -0.75 4.35 3.91 3knlS1 LEU 16 HB2 -0.04 0.02 0.22 -0.04 1.64 1.81 3knlS1 LEU 16 HB3 -0.03 0.02 -0.05 -0.04 1.64 1.54 3knlS1 LEU 16 HG -0.04 -0.00 0.02 -0.04 1.64 1.58 3knlS1 LEU 16 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 3knlS1 LEU 16 HD23 -0.08 -0.02 0.04 -0.04 0.89 0.79 3knlS1 GLU 17 H -0.01 0.39 -0.10 -0.55 8.60 8.33 3knlS1 GLU 17 HA -0.00 0.04 0.27 -0.75 4.29 3.84 3knlS1 GLU 17 HB2 0.01 -0.01 0.04 -0.04 2.09 2.09 3knlS1 GLU 17 HB3 0.02 0.04 -0.03 -0.04 1.99 1.98 3knlS1 GLU 17 HG2 0.01 0.03 -0.09 -0.04 2.34 2.24 3knlS1 GLU 17 HG3 0.01 -0.01 0.00 -0.04 2.34 2.30 3knlS1 LYS 18 H -0.01 0.26 -0.46 -0.55 8.42 7.65 3knlS1 LYS 18 HA -0.01 0.06 0.52 -0.75 4.32 4.14 3knlS1 LYS 18 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 3knlS1 LYS 18 HB3 -0.03 0.15 0.15 -0.04 1.79 2.02 3knlS1 LYS 18 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.38 3knlS1 LYS 18 HG3 -0.08 0.00 -0.22 -0.04 1.46 1.12 3knlS1 LYS 18 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 3knlS1 LYS 18 HD3 -0.02 -0.03 0.12 -0.04 1.68 1.72 3knlS1 LYS 18 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 3knlS1 LYS 18 HE3 -0.02 0.03 0.00 -0.04 2.99 2.96 3knlS1 VAL 19 H -0.06 0.62 0.08 -0.55 8.24 8.32 3knlS1 VAL 19 HA -0.14 0.07 0.55 -0.75 4.13 3.86 3knlS1 VAL 19 HB -0.07 -0.02 -0.01 -0.04 2.12 1.98 3knlS1 VAL 19 HG13 -0.09 0.00 0.10 -0.04 0.97 0.94 3knlS1 VAL 19 HG23 -0.19 0.06 -0.03 -0.04 0.95 0.75 3knlS1 LEU 20 H -0.02 0.50 -0.42 -0.55 8.37 7.89 3knlS1 LEU 20 HA 0.01 0.16 0.88 -0.75 4.35 4.65 3knlS1 LEU 20 HB2 -0.01 0.04 -0.07 -0.04 1.64 1.56 3knlS1 LEU 20 HB3 -0.00 -0.06 0.10 -0.04 1.64 1.64 3knlS1 LEU 20 HG -0.02 0.23 -0.03 -0.04 1.64 1.78 3knlS1 LEU 20 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 3knlS1 LEU 20 HD23 -0.00 0.06 -0.25 -0.04 0.89 0.66 3knlS1 GLU 21 H -0.00 0.24 -0.15 -0.55 8.60 8.14 3knlS1 GLU 21 HA 0.00 0.13 0.82 -0.75 4.29 4.49 3knlS1 GLU 21 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 3knlS1 GLU 21 HB3 0.00 -0.04 0.13 -0.04 1.99 2.05 3knlS1 GLU 21 HG2 0.00 -0.04 0.04 -0.04 2.34 2.29 3knlS1 GLU 21 HG3 -0.00 -0.02 -0.23 -0.04 2.34 2.05 3knlS1 LEU 22 H 0.01 0.03 -0.07 -0.55 8.37 7.80 3knlS1 LEU 22 HA 0.02 0.16 0.56 -0.75 4.35 4.33 3knlS1 LEU 22 HB2 -0.01 0.40 0.23 -0.04 1.64 2.22 3knlS1 LEU 22 HB3 0.10 0.03 -0.08 -0.04 1.64 1.65 3knlS1 LEU 22 HG -0.03 0.00 -0.07 -0.04 1.64 1.50 3knlS1 LEU 22 HD13 0.05 0.02 -0.24 -0.04 0.93 0.71 3knlS1 LEU 22 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 3knlS1 ASN 23 H 0.03 -0.03 -0.31 -0.55 8.53 7.68 3knlS1 ASN 23 HA 0.02 0.14 0.64 -0.75 4.76 4.81 3knlS1 ASN 23 HB2 0.01 0.01 0.10 -0.04 2.88 2.96 3knlS1 ASN 23 HB3 0.05 0.24 0.11 -0.04 2.79 3.15 3knlS1 ASN 23 HD21 0.00 0.02 -0.20 -0.04 7.03 6.81 3knlS1 ASN 23 HD22 0.00 -0.12 -0.67 -0.04 7.74 6.91 3knlS1 ALA 24 H 0.01 -0.02 -0.57 -0.55 8.40 7.28 3knlS1 ALA 24 HA 0.00 0.03 0.36 -0.75 4.34 3.98 3knlS1 ALA 24 HB3 0.00 0.08 0.10 -0.04 1.41 1.55 3knlS1 LYS 25 H 0.00 0.52 0.38 -0.55 8.42 8.77 3knlS1 LYS 25 HA -0.00 -0.05 0.25 -0.75 4.32 3.76 3knlS1 LYS 25 HB2 0.00 0.21 0.35 -0.04 1.87 2.39 3knlS1 LYS 25 HB3 0.00 -0.05 0.18 -0.04 1.79 1.88 3knlS1 LYS 25 HG2 0.00 -0.10 -0.61 -0.04 1.46 0.71 3knlS1 LYS 25 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 3knlS1 LYS 25 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3knlS1 LYS 25 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 3knlS1 LYS 25 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 3knlS1 LYS 25 HE3 0.00 0.00 -0.03 -0.04 2.99 2.92 3knlS1 GLY 26 H 0.00 0.49 -0.02 -0.55 8.43 8.35 3knlS1 GLY 26 HA2 0.00 0.07 0.50 -0.51 4.01 4.08 3knlS1 GLY 26 HA3 -0.01 -0.08 0.34 -0.51 4.01 3.75 3knlS1 GLU 27 H 0.03 0.33 0.10 -0.55 8.60 8.52 3knlS1 GLU 27 HA 0.01 0.20 0.96 -0.75 4.29 4.70 3knlS1 GLU 27 HB2 0.02 0.08 -0.13 -0.04 2.09 2.02 3knlS1 GLU 27 HB3 0.02 -0.10 0.07 -0.04 1.99 1.94 3knlS1 GLU 27 HG2 0.01 -0.08 0.03 -0.04 2.34 2.26 3knlS1 GLU 27 HG3 0.01 -0.02 0.10 -0.04 2.34 2.39 3knlS1 LYS 28 H 0.02 0.05 0.06 -0.55 8.42 8.00 3knlS1 LYS 28 HA 0.02 0.10 0.40 -0.75 4.32 4.08 3knlS1 LYS 28 HB2 0.01 0.04 0.11 -0.04 1.87 2.00 3knlS1 LYS 28 HB3 0.01 -0.12 0.16 -0.04 1.79 1.80 3knlS1 LYS 28 HG2 0.01 0.01 0.08 -0.04 1.46 1.51 3knlS1 LYS 28 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 3knlS1 LYS 28 HD2 0.01 -0.01 0.03 -0.04 1.69 1.67 3knlS1 LYS 28 HD3 0.01 0.05 -0.01 -0.04 1.68 1.69 3knlS1 LYS 28 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 3knlS1 LYS 28 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 3knlS1 ARG 29 H 0.01 0.07 -0.06 -0.55 8.46 7.93 3knlS1 ARG 29 HA 0.01 0.11 0.34 -0.75 4.34 4.04 3knlS1 ARG 29 HB2 0.02 -0.15 -0.02 -0.04 1.90 1.70 3knlS1 ARG 29 HB3 0.27 0.18 0.17 -0.04 1.80 2.38 3knlS1 ARG 29 HG2 0.05 0.08 -0.17 -0.04 1.67 1.59 3knlS1 ARG 29 HG3 0.06 0.23 -0.67 -0.04 1.67 1.26 3knlS1 ARG 29 HD2 0.02 0.01 0.09 -0.04 3.22 3.29 3knlS1 ARG 29 HD3 0.01 0.03 0.07 -0.04 3.22 3.29 3knlS1 LEU 30 H -0.00 0.19 0.06 -0.55 8.37 8.08 3knlS1 LEU 30 HA -0.03 0.17 0.31 -0.75 4.35 4.05 3knlS1 LEU 30 HB2 -0.01 -0.05 0.07 -0.04 1.64 1.61 3knlS1 LEU 30 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 3knlS1 LEU 30 HG -0.02 0.05 0.06 -0.04 1.64 1.69 3knlS1 LEU 30 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.91 3knlS1 LEU 30 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.77 3knlS1 ILE 31 H -0.08 0.03 -0.45 -0.55 8.25 7.20 3knlS1 ILE 31 HA -0.08 0.15 0.73 -0.75 4.18 4.23 3knlS1 ILE 31 HB -0.12 0.12 -0.01 -0.04 1.89 1.83 3knlS1 ILE 31 HG12 -0.10 -0.11 -0.24 -0.04 1.49 1.00 3knlS1 ILE 31 HG13 -0.07 0.08 -0.15 -0.04 1.21 1.03 3knlS1 ILE 31 HG23 -0.17 -0.06 -0.02 -0.04 0.93 0.64 3knlS1 ILE 31 HD13 -0.13 -0.01 -0.05 -0.04 0.88 0.65 3knlS1 LYS 32 H -0.14 0.26 0.22 -0.55 8.42 8.20 3knlS1 LYS 32 HA -0.35 0.16 0.74 -0.75 4.32 4.12 3knlS1 LYS 32 HB2 -0.38 -0.03 0.15 -0.04 1.87 1.57 3knlS1 LYS 32 HB3 -0.94 0.02 0.06 -0.04 1.79 0.89 3knlS1 LYS 32 HG2 -0.20 -0.03 -0.12 -0.04 1.46 1.08 3knlS1 LYS 32 HG3 -0.16 0.06 0.13 -0.04 1.46 1.45 3knlS1 LYS 32 HD2 -0.30 -0.00 0.01 -0.04 1.69 1.36 3knlS1 LYS 32 HD3 -0.11 0.01 0.02 -0.04 1.68 1.56 3knlS1 LYS 32 HE2 -0.09 0.00 0.04 -0.04 2.99 2.90 3knlS1 LYS 32 HE3 -0.29 -0.02 0.01 -0.04 2.99 2.65 3knlS1 THR 33 H -0.34 0.71 0.32 -0.55 8.28 8.43 3knlS1 THR 33 HA -0.05 0.21 0.87 -0.75 4.39 4.66 3knlS1 THR 33 HB 0.05 0.12 -0.16 -0.04 4.32 4.29 3knlS1 THR 33 HG23 -0.05 0.05 -0.18 -0.04 1.22 1.00 3knlS1 TRP 34 H 0.49 0.07 0.19 -0.55 7.97 8.17 3knlS1 TRP 34 HA 0.18 0.17 0.84 -0.75 4.62 5.05 3knlS1 TRP 34 HB2 0.07 -0.00 0.02 -0.04 3.23 3.28 3knlS1 TRP 34 HB3 0.07 0.03 0.17 -0.04 3.23 3.45 3knlS1 TRP 34 HD1 -0.11 -0.02 0.00 -0.04 7.22 7.05 3knlS1 TRP 34 HE1 -0.72 0.00 -0.08 -0.04 10.20 9.36 3knlS1 TRP 34 HE3 0.02 -0.09 -0.07 -0.04 7.59 7.40 3knlS1 TRP 34 HZ2 -0.01 0.01 -0.08 -0.04 7.44 7.32 3knlS1 TRP 34 HZ3 -0.06 0.08 -0.05 -0.04 7.13 7.07 3knlS1 TRP 34 HH2 -0.07 0.02 -0.06 -0.04 7.19 7.03 3knlS1 SER 35 H 0.25 0.06 0.06 -0.55 8.46 8.28 3knlS1 SER 35 HA 0.21 0.17 0.56 -0.75 4.49 4.68 3knlS1 SER 35 HB2 0.01 0.01 0.15 -0.04 3.95 4.08 3knlS1 SER 35 HB3 0.11 -0.02 0.10 -0.04 3.93 4.09 3knlS1 ARG 36 H 0.18 0.46 -0.68 -0.55 8.46 7.87 3knlS1 ARG 36 HA 0.09 0.16 0.15 -0.75 4.34 3.98 3knlS1 ARG 36 HB2 0.09 -0.04 0.14 -0.04 1.90 2.05 3knlS1 ARG 36 HB3 0.11 0.08 0.10 -0.04 1.80 2.05 3knlS1 ARG 36 HG2 0.17 0.06 0.05 -0.04 1.67 1.91 3knlS1 ARG 36 HG3 0.12 -0.04 -0.19 -0.04 1.67 1.52 3knlS1 ARG 36 HD2 0.12 0.29 0.13 -0.04 3.22 3.72 3knlS1 ARG 36 HD3 0.12 -0.06 -0.00 -0.04 3.22 3.23 3knlS1 ARG 37 H 0.13 -0.12 -1.13 -0.55 8.46 6.79 3knlS1 ARG 37 HA 0.17 0.18 0.68 -0.75 4.34 4.61 3knlS1 ARG 37 HB2 0.18 0.01 0.17 -0.04 1.90 2.23 3knlS1 ARG 37 HB3 0.13 0.04 0.01 -0.04 1.80 1.94 3knlS1 ARG 37 HG2 0.13 0.04 0.01 -0.04 1.67 1.82 3knlS1 ARG 37 HG3 0.15 -0.11 0.01 -0.04 1.67 1.68 3knlS1 ARG 37 HD2 0.16 -0.04 0.00 -0.04 3.22 3.30 3knlS1 ARG 37 HD3 0.14 0.01 -0.13 -0.04 3.22 3.20 3knlS1 SER 38 H 0.05 0.35 -0.22 -0.55 8.46 8.10 3knlS1 SER 38 HA -0.27 0.22 0.90 -0.75 4.49 4.58 3knlS1 SER 38 HB2 -0.17 -0.00 0.13 -0.04 3.95 3.86 3knlS1 SER 38 HB3 -0.08 -0.16 0.10 -0.04 3.93 3.76 3knlS1 THR 39 H -0.52 0.10 0.15 -0.55 8.28 7.46 3knlS1 THR 39 HA -0.12 0.17 0.90 -0.75 4.39 4.59 3knlS1 THR 39 HB -0.28 -0.08 0.09 -0.04 4.32 4.00 3knlS1 THR 39 HG23 -0.04 0.12 0.11 -0.04 1.22 1.37 3knlS1 ILE 40 H -0.01 0.69 0.25 -0.55 8.25 8.63 3knlS1 ILE 40 HA -0.04 -0.08 0.50 -0.75 4.18 3.81 3knlS1 ILE 40 HB 0.02 0.29 -0.03 -0.04 1.89 2.13 3knlS1 ILE 40 HG12 0.01 -0.08 -0.16 -0.04 1.49 1.22 3knlS1 ILE 40 HG13 0.08 -0.04 -0.26 -0.04 1.21 0.95 3knlS1 ILE 40 HG23 -0.03 0.07 -0.11 -0.04 0.93 0.81 3knlS1 ILE 40 HD13 0.12 -0.04 -0.32 -0.04 0.88 0.59 3knlS1 VAL 41 H -0.05 0.07 0.16 -0.55 8.24 7.88 3knlS1 VAL 41 HA -0.04 0.25 0.87 -0.75 4.13 4.46 3knlS1 VAL 41 HB -0.04 -0.04 0.06 -0.04 2.12 2.06 3knlS1 VAL 41 HG13 -0.03 0.03 -0.05 -0.04 0.97 0.88 3knlS1 VAL 41 HG23 -0.07 0.04 -0.11 -0.04 0.95 0.77 3knlS1 PRO 42 HA -0.02 -0.03 0.39 -0.51 4.44 4.27 3knlS1 PRO 42 HB2 -0.02 0.03 0.02 -0.04 2.28 2.28 3knlS1 PRO 42 HB3 -0.02 0.00 0.07 -0.04 2.02 2.04 3knlS1 PRO 42 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 3knlS1 PRO 42 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 3knlS1 PRO 42 HD2 -0.02 0.09 0.18 -0.04 3.68 3.88 3knlS1 PRO 42 HD3 -0.03 0.26 0.22 -0.04 3.65 4.06 3knlS1 GLU 43 H -0.02 0.09 0.15 -0.55 8.60 8.28 3knlS1 GLU 43 HA -0.04 -0.04 0.35 -0.75 4.29 3.81 3knlS1 GLU 43 HB2 -0.02 0.14 -0.35 -0.04 2.09 1.82 3knlS1 GLU 43 HB3 -0.02 0.06 0.21 -0.04 1.99 2.19 3knlS1 GLU 43 HG2 -0.02 -0.07 0.03 -0.04 2.34 2.23 3knlS1 GLU 43 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.26 3knlS1 MET 44 H -0.02 0.23 -0.36 -0.55 8.47 7.78 3knlS1 MET 44 HA 0.12 0.14 0.64 -0.75 4.52 4.67 3knlS1 MET 44 HB2 -0.01 0.26 0.09 -0.04 2.15 2.45 3knlS1 MET 44 HB3 0.04 -0.10 0.10 -0.04 2.03 2.04 3knlS1 MET 44 HG2 -0.02 -0.22 0.07 -0.04 2.63 2.41 3knlS1 MET 44 HG3 0.01 -0.06 0.03 -0.04 2.56 2.50 3knlS1 MET 44 HE3 0.05 -0.02 -0.09 -0.04 2.10 2.00 3knlS1 VAL 45 H -0.06 -0.20 -0.36 -0.55 8.24 7.07 3knlS1 VAL 45 HA -0.16 0.16 0.10 -0.75 4.13 3.47 3knlS1 VAL 45 HB -0.06 -0.06 0.12 -0.04 2.12 2.08 3knlS1 VAL 45 HG13 -0.04 -0.05 -0.18 -0.04 0.97 0.65 3knlS1 VAL 45 HG23 -0.07 -0.01 -0.16 -0.04 0.95 0.68 3knlS1 GLY 46 H -0.26 0.14 0.16 -0.55 8.43 7.93 3knlS1 GLY 46 HA2 -0.10 -0.07 0.41 -0.51 4.01 3.74 3knlS1 GLY 46 HA3 -0.19 0.04 0.33 -0.51 4.01 3.67 3knlS1 HIS 47 H -0.32 0.50 -0.77 -0.55 8.41 7.26 3knlS1 HIS 47 HA -0.12 0.06 0.38 -0.75 4.63 4.19 3knlS1 HIS 47 HB2 -0.18 0.17 0.13 -0.04 3.26 3.35 3knlS1 HIS 47 HB3 -0.12 -0.42 0.21 -0.04 3.20 2.83 3knlS1 HIS 47 HD2 -0.09 0.10 0.23 -0.04 6.97 7.16 3knlS1 HIS 47 HE1 -0.04 -0.04 -0.05 -0.04 7.75 7.57 3knlS1 THR 48 H 0.02 -0.04 0.01 -0.55 8.28 7.72 3knlS1 THR 48 HA -0.07 0.46 0.52 -0.75 4.39 4.55 3knlS1 THR 48 HB 0.02 -0.10 0.10 -0.04 4.32 4.30 3knlS1 THR 48 HG23 0.10 0.08 -0.00 -0.04 1.22 1.36 3knlS1 ILE 49 H -0.07 0.00 0.16 -0.55 8.25 7.79 3knlS1 ILE 49 HA -0.08 -0.07 0.48 -0.75 4.18 3.76 3knlS1 ILE 49 HB -0.06 0.01 0.04 -0.04 1.89 1.84 3knlS1 ILE 49 HG12 -0.12 -0.01 0.01 -0.04 1.49 1.33 3knlS1 ILE 49 HG13 -0.17 -0.06 0.06 -0.04 1.21 1.00 3knlS1 ILE 49 HG23 -0.08 0.01 -0.12 -0.04 0.93 0.70 3knlS1 ILE 49 HD13 -0.08 0.04 0.09 -0.04 0.88 0.90 3knlS1 ALA 50 H -0.10 0.68 0.09 -0.55 8.40 8.53 3knlS1 ALA 50 HA -0.01 0.21 0.46 -0.75 4.34 4.25 3knlS1 ALA 50 HB3 -0.09 -0.02 -0.09 -0.04 1.41 1.17 3knlS1 VAL 51 H 0.02 0.49 0.02 -0.55 8.24 8.22 3knlS1 VAL 51 HA 0.02 0.02 0.62 -0.75 4.13 4.03 3knlS1 VAL 51 HB 0.05 0.05 0.00 -0.04 2.12 2.17 3knlS1 VAL 51 HG13 0.07 0.07 -0.03 -0.04 0.97 1.04 3knlS1 VAL 51 HG23 0.04 -0.01 -0.11 -0.04 0.95 0.82 3knlS1 TYR 52 H 0.08 0.13 0.24 -0.55 8.29 8.18 3knlS1 TYR 52 HA -0.28 0.32 0.77 -0.75 4.56 4.61 3knlS1 TYR 52 HB2 -0.63 0.19 0.14 -0.04 3.06 2.72 3knlS1 TYR 52 HB3 -0.08 -0.04 0.13 -0.04 2.98 2.94 3knlS1 TYR 52 HD2 -0.72 0.06 -0.26 -0.04 7.15 6.18 3knlS1 TYR 52 HE2 -0.08 0.12 -0.26 -0.04 6.85 6.59 3knlS1 ASN 53 H -0.63 0.12 0.31 -0.55 8.53 7.78 3knlS1 ASN 53 HA -0.06 0.24 0.91 -0.75 4.76 5.10 3knlS1 ASN 53 HB2 -0.08 0.12 0.14 -0.04 2.88 3.02 3knlS1 ASN 53 HB3 -0.09 0.08 -0.07 -0.04 2.79 2.68 3knlS1 ASN 53 HD21 -0.11 -0.11 -0.05 -0.04 7.03 6.72 3knlS1 ASN 53 HD22 -0.08 0.32 0.04 -0.04 7.74 7.99 3knlS1 GLY 54 H -0.95 0.03 0.01 -0.55 8.43 6.97 3knlS1 GLY 54 HA2 0.11 0.01 0.30 -0.51 4.01 3.92 3knlS1 GLY 54 HA3 -0.07 0.27 0.86 -0.51 4.01 4.57 3knlS1 LYS 55 H -0.84 -0.18 0.02 -0.55 8.42 6.86 3knlS1 LYS 55 HA -0.09 0.20 0.83 -0.75 4.32 4.51 3knlS1 LYS 55 HB2 -0.10 0.10 -0.16 -0.04 1.87 1.66 3knlS1 LYS 55 HB3 -0.18 -0.01 -0.04 -0.04 1.79 1.52 3knlS1 LYS 55 HG2 -0.06 -0.02 -0.29 -0.04 1.46 1.05 3knlS1 LYS 55 HG3 -0.03 0.00 0.02 -0.04 1.46 1.42 3knlS1 LYS 55 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 3knlS1 LYS 55 HD3 -0.06 0.01 -0.09 -0.04 1.68 1.50 3knlS1 LYS 55 HE2 -0.02 -0.02 -0.07 -0.04 2.99 2.84 3knlS1 LYS 55 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3knlS1 GLN 56 H -0.57 0.04 0.23 -0.55 8.47 7.62 3knlS1 GLN 56 HA -0.04 0.19 0.68 -0.75 4.36 4.43 3knlS1 GLN 56 HB2 -0.02 0.03 -0.02 -0.04 2.15 2.10 3knlS1 GLN 56 HB3 -0.04 0.11 -0.13 -0.04 2.02 1.92 3knlS1 GLN 56 HG2 -0.13 -0.07 -0.10 -0.04 2.40 2.06 3knlS1 GLN 56 HG3 -0.11 0.01 -0.14 -0.04 2.39 2.11 3knlS1 GLN 56 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.85 3knlS1 GLN 56 HE22 -0.03 0.01 -0.11 -0.04 7.69 7.52 3knlS1 HIS 57 H 0.08 0.18 0.04 -0.55 8.41 8.17 3knlS1 HIS 57 HA -0.00 0.34 0.39 -0.75 4.63 4.60 3knlS1 HIS 57 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.30 3knlS1 HIS 57 HB3 -0.10 0.00 -0.13 -0.04 3.20 2.93 3knlS1 HIS 57 HD2 -0.34 0.16 -0.23 -0.04 6.97 6.52 3knlS1 HIS 57 HE1 -0.28 -0.01 -0.09 -0.04 7.75 7.33 3knlS1 VAL 58 H -0.01 0.48 0.13 -0.55 8.24 8.29 3knlS1 VAL 58 HA 0.02 0.07 0.47 -0.75 4.13 3.93 3knlS1 VAL 58 HB -0.01 -0.07 0.03 -0.04 2.12 2.03 3knlS1 VAL 58 HG13 0.01 0.03 0.10 -0.04 0.97 1.07 3knlS1 VAL 58 HG23 0.02 0.02 -0.15 -0.04 0.95 0.80 3knlS1 PRO 59 HA 0.01 0.16 0.37 -0.51 4.44 4.46 3knlS1 PRO 59 HB2 0.02 -0.00 -0.06 -0.04 2.28 2.20 3knlS1 PRO 59 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 3knlS1 PRO 59 HG2 0.02 -0.01 0.14 -0.04 2.03 2.14 3knlS1 PRO 59 HG3 0.02 -0.00 0.09 -0.04 2.03 2.09 3knlS1 PRO 59 HD2 0.02 0.01 0.24 -0.04 3.68 3.91 3knlS1 PRO 59 HD3 0.02 0.24 0.28 -0.04 3.65 4.15 3knlS1 VAL 60 H -0.00 0.68 0.21 -0.55 8.24 8.58 3knlS1 VAL 60 HA 0.03 0.08 0.83 -0.75 4.13 4.32 3knlS1 VAL 60 HB 0.05 0.15 -0.03 -0.04 2.12 2.26 3knlS1 VAL 60 HG13 0.00 0.00 0.07 -0.04 0.97 1.01 3knlS1 VAL 60 HG23 -0.18 -0.05 -0.24 -0.04 0.95 0.44 3knlS1 TYR 61 H 0.10 0.10 0.04 -0.55 8.29 7.98 3knlS1 TYR 61 HA -0.04 0.13 0.33 -0.75 4.56 4.24 3knlS1 TYR 61 HB2 -0.04 0.02 0.11 -0.04 3.06 3.11 3knlS1 TYR 61 HB3 -0.08 -0.24 0.15 -0.04 2.98 2.76 3knlS1 TYR 61 HD2 -0.05 -0.15 -0.15 -0.04 7.15 6.76 3knlS1 TYR 61 HE2 -0.04 -0.07 -0.03 -0.04 6.85 6.67 3knlS1 ILE 62 H 0.10 -0.04 -0.06 -0.55 8.25 7.69 3knlS1 ILE 62 HA -0.21 -0.05 0.28 -0.75 4.18 3.45 3knlS1 ILE 62 HB -0.21 0.23 0.08 -0.04 1.89 1.96 3knlS1 ILE 62 HG12 -0.10 0.02 -0.15 -0.04 1.49 1.22 3knlS1 ILE 62 HG13 -0.12 -0.06 -0.28 -0.04 1.21 0.72 3knlS1 ILE 62 HG23 -0.32 0.03 -0.13 -0.04 0.93 0.48 3knlS1 ILE 62 HD13 -0.16 -0.01 -0.07 -0.04 0.88 0.60 3knlS1 THR 63 H -0.03 0.12 0.16 -0.55 8.28 7.98 3knlS1 THR 63 HA 0.07 0.22 0.95 -0.75 4.39 4.88 3knlS1 THR 63 HB 0.31 0.11 -0.05 -0.04 4.32 4.65 3knlS1 THR 63 HG23 0.06 -0.11 -0.02 -0.04 1.22 1.11 3knlS1 GLU 64 H 0.03 0.19 0.11 -0.55 8.60 8.39 3knlS1 GLU 64 HA -0.01 0.06 0.21 -0.75 4.29 3.80 3knlS1 GLU 64 HB2 0.00 0.06 0.08 -0.04 2.09 2.19 3knlS1 GLU 64 HB3 0.01 0.01 0.13 -0.04 1.99 2.09 3knlS1 GLU 64 HG2 0.03 -0.05 0.06 -0.04 2.34 2.34 3knlS1 GLU 64 HG3 0.02 0.03 -0.16 -0.04 2.34 2.18 3knlS1 ASN 65 H 0.04 -0.12 -0.85 -0.55 8.53 7.05 3knlS1 ASN 65 HA 0.04 0.10 0.50 -0.75 4.76 4.64 3knlS1 ASN 65 HB2 0.07 -0.13 0.10 -0.04 2.88 2.89 3knlS1 ASN 65 HB3 0.11 0.04 -0.01 -0.04 2.79 2.89 3knlS1 ASN 65 HD21 0.04 0.02 -0.01 -0.04 7.03 7.03 3knlS1 ASN 65 HD22 0.07 0.03 -0.00 -0.04 7.74 7.79 3knlS1 MET 66 H 0.04 -0.01 0.02 -0.55 8.47 7.98 3knlS1 MET 66 HA 0.31 0.00 0.36 -0.75 4.52 4.44 3knlS1 MET 66 HB2 -0.13 0.08 0.05 -0.04 2.15 2.12 3knlS1 MET 66 HB3 -0.15 0.01 0.06 -0.04 2.03 1.91 3knlS1 MET 66 HG2 -0.05 0.47 0.24 -0.04 2.63 3.25 3knlS1 MET 66 HG3 -0.22 0.06 0.12 -0.04 2.56 2.48 3knlS1 MET 66 HE3 0.09 0.00 0.04 -0.04 2.10 2.19 3knlS1 VAL 67 H -0.07 0.38 0.29 -0.55 8.24 8.29 3knlS1 VAL 67 HA -0.03 0.21 0.77 -0.75 4.13 4.33 3knlS1 VAL 67 HB -0.06 -0.08 0.14 -0.04 2.12 2.07 3knlS1 VAL 67 HG13 -0.04 -0.01 -0.22 -0.04 0.97 0.66 3knlS1 VAL 67 HG23 -0.02 0.00 -0.31 -0.04 0.95 0.58 3knlS1 GLY 68 H -0.20 0.07 0.18 -0.55 8.43 7.93 3knlS1 GLY 68 HA2 -0.06 0.10 0.45 -0.51 4.01 4.00 3knlS1 GLY 68 HA3 -0.16 -0.04 0.38 -0.51 4.01 3.69 3knlS1 HIS 69 H -0.67 -0.07 -0.13 -0.55 8.41 7.00 3knlS1 HIS 69 HA 0.07 0.04 0.26 -0.75 4.63 4.24 3knlS1 HIS 69 HB2 0.28 0.03 -0.15 -0.04 3.26 3.39 3knlS1 HIS 69 HB3 0.06 -0.07 0.13 -0.04 3.20 3.28 3knlS1 HIS 69 HD2 0.29 -0.04 -0.04 -0.04 6.97 7.13 3knlS1 HIS 69 HE1 0.03 0.03 0.02 -0.04 7.75 7.78 3knlS1 LYS 70 H 0.18 0.03 0.19 -0.55 8.42 8.27 3knlS1 LYS 70 HA 0.09 0.33 0.97 -0.75 4.32 4.96 3knlS1 LYS 70 HB2 0.11 -0.22 0.07 -0.04 1.87 1.79 3knlS1 LYS 70 HB3 0.12 0.23 0.06 -0.04 1.79 2.15 3knlS1 LYS 70 HG2 0.15 -0.11 0.00 -0.04 1.46 1.46 3knlS1 LYS 70 HG3 0.19 0.03 -0.07 -0.04 1.46 1.58 3knlS1 LYS 70 HD2 0.19 0.03 -0.38 -0.04 1.69 1.48 3knlS1 LYS 70 HD3 0.11 0.12 -0.43 -0.04 1.68 1.43 3knlS1 LYS 70 HE2 0.39 0.07 -0.11 -0.04 2.99 3.30 3knlS1 LYS 70 HE3 0.22 -0.07 -0.12 -0.04 2.99 2.98 3knlS1 LEU 71 H 0.07 0.48 0.08 -0.55 8.37 8.46 3knlS1 LEU 71 HA 0.20 0.10 0.46 -0.75 4.35 4.36 3knlS1 LEU 71 HB2 0.05 0.03 0.00 -0.04 1.64 1.69 3knlS1 LEU 71 HB3 0.06 -0.01 0.08 -0.04 1.64 1.72 3knlS1 LEU 71 HG 0.01 0.06 -0.17 -0.04 1.64 1.49 3knlS1 LEU 71 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3knlS1 LEU 71 HD23 0.00 0.01 -0.12 -0.04 0.89 0.74 3knlS1 GLY 72 H 0.11 -0.04 -0.95 -0.55 8.43 7.01 3knlS1 GLY 72 HA2 0.07 0.22 0.83 -0.51 4.01 4.62 3knlS1 GLY 72 HA3 0.07 0.20 0.29 -0.51 4.01 4.05 3knlS1 GLU 73 H 0.03 0.13 0.04 -0.55 8.60 8.26 3knlS1 GLU 73 HA -0.15 0.14 0.51 -0.75 4.29 4.04 3knlS1 GLU 73 HB2 -0.35 0.11 0.12 -0.04 2.09 1.93 3knlS1 GLU 73 HB3 -0.53 0.02 0.13 -0.04 1.99 1.57 3knlS1 GLU 73 HG2 -0.12 0.07 0.04 -0.04 2.34 2.29 3knlS1 GLU 73 HG3 -0.02 -0.09 0.09 -0.04 2.34 2.28 3knlS1 PHE 74 H 0.12 0.04 -0.57 -0.55 8.34 7.37 3knlS1 PHE 74 HA -0.00 0.25 0.90 -0.75 4.62 5.01 3knlS1 PHE 74 HB2 0.02 0.01 -0.08 -0.04 3.15 3.06 3knlS1 PHE 74 HB3 0.02 0.01 0.10 -0.04 3.06 3.15 3knlS1 PHE 74 HD2 0.03 0.07 -0.04 -0.04 7.28 7.30 3knlS1 PHE 74 HE2 0.09 -0.01 -0.09 -0.04 7.38 7.32 3knlS1 PHE 74 HZ 0.13 -0.06 -0.06 -0.04 7.32 7.29 3knlS1 ALA 75 H 0.03 0.23 -0.53 -0.55 8.40 7.58 3knlS1 ALA 75 HA 0.04 0.15 0.60 -0.75 4.34 4.37 3knlS1 ALA 75 HB3 0.03 0.01 -0.10 -0.04 1.41 1.31 3knlS1 PRO 76 HA -0.02 -0.01 0.39 -0.51 4.44 4.29 3knlS1 PRO 76 HB2 -0.01 0.09 0.03 -0.04 2.28 2.35 3knlS1 PRO 76 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 3knlS1 PRO 76 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.99 3knlS1 PRO 76 HG3 -0.00 0.03 0.01 -0.04 2.03 2.02 3knlS1 PRO 76 HD2 0.02 0.14 0.00 -0.04 3.68 3.79 3knlS1 PRO 76 HD3 -0.00 0.12 -0.08 -0.04 3.65 3.65 3knlS1 THR 77 H -0.01 0.05 0.21 -0.55 8.28 7.98 3knlS1 THR 77 HA -0.04 0.26 0.91 -0.75 4.39 4.77 3knlS1 THR 77 HB -0.01 -0.01 0.14 -0.04 4.32 4.40 3knlS1 THR 77 HG23 -0.01 0.07 0.09 -0.04 1.22 1.32 3knlS1 ARG 78 H -0.01 0.08 -0.00 -0.55 8.46 7.97 3knlS1 ARG 78 HA -0.00 0.19 0.86 -0.75 4.34 4.63 3knlS1 ARG 78 HB2 0.01 -0.01 -0.06 -0.04 1.90 1.81 3knlS1 ARG 78 HB3 0.01 0.04 0.05 -0.04 1.80 1.86 3knlS1 ARG 78 HG2 0.00 0.10 -0.13 -0.04 1.67 1.60 3knlS1 ARG 78 HG3 0.00 -0.12 -0.24 -0.04 1.67 1.27 3knlS1 ARG 78 HD2 0.01 0.00 -0.05 -0.04 3.22 3.15 3knlS1 ARG 78 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 3knlS1 THR 79 H 0.02 0.14 0.10 -0.55 8.28 8.00 3knlS1 THR 79 HA 0.04 0.15 0.80 -0.75 4.39 4.63 3knlS1 THR 79 HB 0.02 0.01 0.04 -0.04 4.32 4.35 3knlS1 THR 79 HG23 0.05 0.01 -0.04 -0.04 1.22 1.20 3knlS1 TYR 80 H 0.10 0.07 0.12 -0.55 8.29 8.03 3knlS1 TYR 80 HA -0.01 -0.00 0.31 -0.75 4.56 4.11 3knlS1 TYR 80 HB2 -0.01 -0.10 -0.18 -0.04 3.06 2.73 3knlS1 TYR 80 HB3 -0.01 0.32 0.65 -0.04 2.98 3.90 3knlS1 TYR 80 HD2 -0.01 -0.01 0.07 -0.04 7.15 7.17 3knlS1 TYR 80 HE2 -0.00 -0.03 0.01 -0.04 6.85 6.79 3knlS1 ARG 81 H -0.01 -0.02 0.02 -0.55 8.46 7.89 3knlS1 ARG 81 HA -0.04 0.13 0.29 -0.75 4.34 3.96 3knlS1 ARG 81 HB2 -0.04 -0.07 0.07 -0.04 1.90 1.83 3knlS1 ARG 81 HB3 -0.04 0.02 0.04 -0.04 1.80 1.79 3knlS1 ARG 81 HG2 0.00 -0.09 0.01 -0.04 1.67 1.55 3knlS1 ARG 81 HG3 -0.01 -0.02 0.00 -0.04 1.67 1.60 3knlS1 ARG 81 HD2 0.02 -0.04 -0.47 -0.04 3.22 2.68 3knlS1 ARG 81 HD3 0.00 0.01 -0.09 -0.04 3.22 3.10