============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 5 1.000 3.367 21.980 6.516 -99.200 -91.000 TYR 18 0.840 -1.396 26.690 16.530 -99.200 -91.000 PHE 31 1.000 14.361 18.075 15.496 -99.200 -91.000 HIS 37 0.900 12.334 31.461 21.496 -99.200 -91.000 TYR 39 0.840 14.538 28.019 15.827 -99.200 -91.000 PHE 42 1.000 13.014 19.713 5.251 -99.200 -91.000 HIS 60 0.900 15.174 39.160 16.388 -99.200 -91.000 TYR 64 0.840 22.064 35.084 24.144 -99.200 -91.000 PHE 77 1.000 16.675 17.522 23.356 -99.200 -91.000 TRP 100 1.040 -6.985 18.468 -0.061 -99.200 -91.000 TRP6 100 1.020 -6.162 19.083 2.069 -99.200 -91.000 TYR 107 0.840 -0.934 21.354 2.211 -99.200 -91.000 HIS 111 0.900 -4.235 19.224 -2.487 -99.200 -91.000 HIS 122 0.900 -2.516 23.331 -21.154 -99.200 -91.000 HIS 123 0.900 -7.217 24.273 -11.996 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3knvA1 LEU 15 HA -0.02 -0.03 0.09 -0.75 4.35 3.63 3knvA1 LEU 15 HB2 -0.01 0.00 0.05 -0.04 1.64 1.64 3knvA1 LEU 15 HB3 -0.00 0.00 0.00 -0.04 1.64 1.60 3knvA1 LEU 15 HG -0.00 -0.04 0.14 -0.04 1.64 1.70 3knvA1 LEU 15 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 3knvA1 LEU 15 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 3knvA1 GLN 16 H -0.00 0.27 0.00 -0.55 8.47 8.19 3knvA1 GLN 16 HA 0.01 0.12 0.91 -0.75 4.36 4.64 3knvA1 GLN 16 HB2 0.01 0.01 0.17 -0.04 2.15 2.30 3knvA1 GLN 16 HB3 0.02 -0.05 0.01 -0.04 2.02 1.95 3knvA1 GLN 16 HG2 0.01 0.04 -0.13 -0.04 2.40 2.28 3knvA1 GLN 16 HG3 0.02 -0.03 -0.02 -0.04 2.39 2.31 3knvA1 GLN 16 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 3knvA1 GLN 16 HE22 0.01 -0.02 -0.29 -0.04 7.69 7.35 3knvA1 PRO 17 HA 0.03 0.13 0.41 -0.51 4.44 4.50 3knvA1 PRO 17 HB2 0.09 -0.18 0.03 -0.04 2.28 2.18 3knvA1 PRO 17 HB3 0.24 0.01 0.02 -0.04 2.02 2.25 3knvA1 PRO 17 HG2 0.06 -0.03 -0.06 -0.04 2.03 1.95 3knvA1 PRO 17 HG3 0.01 0.12 -0.10 -0.04 2.03 2.01 3knvA1 PRO 17 HD2 0.03 -0.09 0.19 -0.04 3.68 3.77 3knvA1 PRO 17 HD3 0.01 0.55 -0.15 -0.04 3.65 4.02 3knvA1 GLY 18 H 0.00 -0.04 -0.15 -0.55 8.43 7.69 3knvA1 GLY 18 HA2 -0.17 -0.01 0.35 -0.51 4.01 3.67 3knvA1 GLY 18 HA3 -0.01 -0.07 0.11 -0.51 4.01 3.52 3knvA1 PHE 19 H 0.02 0.45 0.12 -0.55 8.34 8.38 3knvA1 PHE 19 HA 0.06 0.10 0.50 -0.75 4.62 4.53 3knvA1 PHE 19 HB2 0.02 -0.04 0.06 -0.04 3.15 3.15 3knvA1 PHE 19 HB3 -0.02 0.03 0.02 -0.04 3.06 3.06 3knvA1 PHE 19 HD2 0.13 0.05 -0.10 -0.04 7.28 7.31 3knvA1 PHE 19 HE2 0.11 -0.02 0.03 -0.04 7.38 7.46 3knvA1 PHE 19 HZ 0.06 -0.02 0.01 -0.04 7.32 7.33 3knvA1 SER 20 H 0.15 0.14 0.19 -0.55 8.46 8.39 3knvA1 SER 20 HA 0.06 0.10 0.43 -0.75 4.49 4.33 3knvA1 SER 20 HB2 0.06 0.13 0.18 -0.04 3.95 4.27 3knvA1 SER 20 HB3 0.04 -0.01 0.18 -0.04 3.93 4.10 3knvA1 LYS 21 H 0.05 0.22 0.23 -0.55 8.42 8.36 3knvA1 LYS 21 HA 0.06 0.08 0.43 -0.75 4.32 4.14 3knvA1 LYS 21 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 3knvA1 LYS 21 HB3 0.04 0.04 0.10 -0.04 1.79 1.92 3knvA1 LYS 21 HG2 0.06 -0.01 0.08 -0.04 1.46 1.54 3knvA1 LYS 21 HG3 0.04 -0.04 0.17 -0.04 1.46 1.59 3knvA1 LYS 21 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 3knvA1 LYS 21 HD3 0.03 -0.02 0.00 -0.04 1.68 1.65 3knvA1 LYS 21 HE2 0.02 -0.06 0.03 -0.04 2.99 2.94 3knvA1 LYS 21 HE3 0.03 0.37 0.17 -0.04 2.99 3.52 3knvA1 THR 22 H 0.03 0.00 -0.44 -0.55 8.28 7.32 3knvA1 THR 22 HA 0.01 0.07 0.35 -0.75 4.39 4.07 3knvA1 THR 22 HB 0.01 -0.04 -0.00 -0.04 4.32 4.25 3knvA1 THR 22 HG23 0.02 0.06 -0.04 -0.04 1.22 1.21 3knvA1 LEU 23 H -0.02 0.38 -0.36 -0.55 8.37 7.82 3knvA1 LEU 23 HA -0.08 0.35 0.43 -0.75 4.35 4.30 3knvA1 LEU 23 HB2 -0.09 0.08 0.05 -0.04 1.64 1.65 3knvA1 LEU 23 HB3 -0.19 -0.03 -0.04 -0.04 1.64 1.34 3knvA1 LEU 23 HG -0.57 0.06 -0.00 -0.04 1.64 1.09 3knvA1 LEU 23 HD13 -0.08 0.03 0.07 -0.04 0.93 0.91 3knvA1 LEU 23 HD23 -0.48 -0.02 -0.02 -0.04 0.89 0.32 3knvA1 LEU 24 H -0.00 0.23 -0.23 -0.55 8.37 7.83 3knvA1 LEU 24 HA -0.01 0.32 0.66 -0.75 4.35 4.57 3knvA1 LEU 24 HB2 0.05 0.06 -0.02 -0.04 1.64 1.69 3knvA1 LEU 24 HB3 0.06 -0.05 -0.19 -0.04 1.64 1.42 3knvA1 LEU 24 HG 0.01 -0.06 -0.04 -0.04 1.64 1.51 3knvA1 LEU 24 HD13 0.12 -0.00 -0.03 -0.04 0.93 0.97 3knvA1 LEU 24 HD23 -0.06 0.03 -0.13 -0.04 0.89 0.69 3knvA1 GLY 25 H 0.01 0.23 -0.19 -0.55 8.43 7.94 3knvA1 GLY 25 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 3knvA1 GLY 25 HA3 0.01 0.03 0.40 -0.51 4.01 3.93 3knvA1 THR 26 H 0.01 0.18 0.23 -0.55 8.28 8.15 3knvA1 THR 26 HA 0.01 0.11 0.53 -0.75 4.39 4.28 3knvA1 THR 26 HB 0.01 0.03 0.08 -0.04 4.32 4.39 3knvA1 THR 26 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 3knvA1 LYS 27 H 0.02 0.45 -0.19 -0.55 8.42 8.16 3knvA1 LYS 27 HA 0.04 0.10 0.55 -0.75 4.32 4.25 3knvA1 LYS 27 HB2 0.04 0.18 0.09 -0.04 1.87 2.14 3knvA1 LYS 27 HB3 0.08 -0.07 0.15 -0.04 1.79 1.90 3knvA1 LYS 27 HG2 0.01 -0.05 0.06 -0.04 1.46 1.45 3knvA1 LYS 27 HG3 0.01 0.01 0.08 -0.04 1.46 1.52 3knvA1 LYS 27 HD2 0.02 0.04 -0.09 -0.04 1.69 1.63 3knvA1 LYS 27 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.60 3knvA1 LYS 27 HE2 0.05 0.00 0.06 -0.04 2.99 3.06 3knvA1 LYS 27 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 3knvA1 LEU 28 H 0.04 0.22 -0.77 -0.55 8.37 7.31 3knvA1 LEU 28 HA 0.12 -0.06 0.29 -0.75 4.35 3.94 3knvA1 LEU 28 HB2 0.04 0.25 0.02 -0.04 1.64 1.91 3knvA1 LEU 28 HB3 0.03 -0.01 -0.04 -0.04 1.64 1.58 3knvA1 LEU 28 HG 0.03 -0.02 -0.04 -0.04 1.64 1.57 3knvA1 LEU 28 HD13 0.03 -0.00 -0.26 -0.04 0.93 0.65 3knvA1 LEU 28 HD23 0.08 0.01 0.04 -0.04 0.89 0.98 3knvA1 GLU 29 H 0.10 0.17 0.19 -0.55 8.60 8.51 3knvA1 GLU 29 HA -0.11 0.19 0.80 -0.75 4.29 4.43 3knvA1 GLU 29 HB2 -0.27 0.25 -0.10 -0.04 2.09 1.92 3knvA1 GLU 29 HB3 -1.20 -0.08 0.03 -0.04 1.99 0.69 3knvA1 GLU 29 HG2 -0.62 0.02 -0.01 -0.04 2.34 1.69 3knvA1 GLU 29 HG3 -0.33 -0.29 0.06 -0.04 2.34 1.74 3knvA1 ALA 30 H -0.12 0.21 0.13 -0.55 8.40 8.08 3knvA1 ALA 30 HA -0.03 0.13 0.41 -0.75 4.34 4.10 3knvA1 ALA 30 HB3 -0.04 0.03 0.08 -0.04 1.41 1.44 3knvA1 LYS 31 H -0.21 0.10 -0.09 -0.55 8.42 7.67 3knvA1 LYS 31 HA -0.02 0.12 0.40 -0.75 4.32 4.06 3knvA1 LYS 31 HB2 -0.03 0.03 0.07 -0.04 1.87 1.91 3knvA1 LYS 31 HB3 -0.09 0.01 0.08 -0.04 1.79 1.75 3knvA1 LYS 31 HG2 -0.49 -0.10 -0.02 -0.04 1.46 0.81 3knvA1 LYS 31 HG3 -0.60 0.06 -0.23 -0.04 1.46 0.64 3knvA1 LYS 31 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.59 3knvA1 LYS 31 HD3 -0.11 0.01 -0.00 -0.04 1.68 1.53 3knvA1 LYS 31 HE2 -0.31 -0.00 -0.02 -0.04 2.99 2.62 3knvA1 LYS 31 HE3 -0.23 0.02 -0.06 -0.04 2.99 2.68 3knvA1 TYR 32 H -0.12 0.23 -0.67 -0.55 8.29 7.18 3knvA1 TYR 32 HA 0.03 0.12 0.64 -0.75 4.56 4.60 3knvA1 TYR 32 HB2 0.02 0.13 0.03 -0.04 3.06 3.21 3knvA1 TYR 32 HB3 0.03 -0.06 0.14 -0.04 2.98 3.06 3knvA1 TYR 32 HD2 0.02 0.01 -0.13 -0.04 7.15 7.01 3knvA1 TYR 32 HE2 0.01 0.09 -0.05 -0.04 6.85 6.85 3knvA1 LEU 33 H 0.06 0.49 -0.30 -0.55 8.37 8.08 3knvA1 LEU 33 HA 0.08 0.17 0.83 -0.75 4.35 4.68 3knvA1 LEU 33 HB2 0.02 0.09 0.03 -0.04 1.64 1.74 3knvA1 LEU 33 HB3 0.03 -0.00 -0.16 -0.04 1.64 1.46 3knvA1 LEU 33 HG 0.05 0.08 -0.04 -0.04 1.64 1.68 3knvA1 LEU 33 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 3knvA1 LEU 33 HD23 0.08 0.01 -0.37 -0.04 0.89 0.57 3knvA1 CYS 34 H 0.04 0.65 0.16 -0.55 8.50 8.80 3knvA1 CYS 34 HA -0.04 0.13 0.43 -0.75 4.58 4.34 3knvA1 CYS 34 HB2 0.03 0.05 0.05 -0.04 2.97 3.07 3knvA1 CYS 34 HB3 0.01 -0.08 0.15 -0.04 2.97 3.02 3knvA1 SER 35 H -0.41 0.64 0.41 -0.55 8.46 8.56 3knvA1 SER 35 HA -0.19 0.17 0.42 -0.75 4.49 4.13 3knvA1 SER 35 HB2 -1.62 -0.05 0.04 -0.04 3.95 2.28 3knvA1 SER 35 HB3 -0.49 -0.11 0.11 -0.04 3.93 3.40 3knvA1 ALA 36 H -0.12 -0.17 -0.33 -0.55 8.40 7.22 3knvA1 ALA 36 HA 0.04 0.29 0.94 -0.75 4.34 4.86 3knvA1 ALA 36 HB3 0.22 -0.02 0.03 -0.04 1.41 1.60 3knvA1 CYS 37 H 0.04 -0.10 0.10 -0.55 8.50 7.98 3knvA1 CYS 37 HA 0.03 0.30 0.63 -0.75 4.58 4.78 3knvA1 CYS 37 HB2 0.02 0.15 0.18 -0.04 2.97 3.28 3knvA1 CYS 37 HB3 0.04 0.02 0.15 -0.04 2.97 3.14 3knvA1 ARG 38 H -0.00 0.10 -0.29 -0.55 8.46 7.72 3knvA1 ARG 38 HA 0.00 0.21 0.25 -0.75 4.34 4.06 3knvA1 ARG 38 HB2 0.02 0.19 -0.02 -0.04 1.90 2.05 3knvA1 ARG 38 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 3knvA1 ARG 38 HG2 0.01 0.07 -0.51 -0.04 1.67 1.20 3knvA1 ARG 38 HG3 0.02 -0.02 -0.13 -0.04 1.67 1.49 3knvA1 ARG 38 HD2 -0.02 0.16 -0.13 -0.04 3.22 3.19 3knvA1 ARG 38 HD3 -0.00 0.05 -0.16 -0.04 3.22 3.06 3knvA1 ASN 39 H 0.03 -0.18 -0.49 -0.55 8.53 7.35 3knvA1 ASN 39 HA 0.05 0.18 0.71 -0.75 4.76 4.95 3knvA1 ASN 39 HB2 0.03 -0.21 -0.17 -0.04 2.88 2.49 3knvA1 ASN 39 HB3 0.06 0.15 -0.38 -0.04 2.79 2.58 3knvA1 ASN 39 HD21 0.03 -0.05 -0.11 -0.04 7.03 6.86 3knvA1 ASN 39 HD22 0.03 0.38 -0.44 -0.04 7.74 7.67 3knvA1 VAL 40 H 0.12 0.66 0.09 -0.55 8.24 8.55 3knvA1 VAL 40 HA 0.13 0.24 0.50 -0.75 4.13 4.25 3knvA1 VAL 40 HB 0.28 -0.09 0.07 -0.04 2.12 2.33 3knvA1 VAL 40 HG13 0.12 0.05 -0.05 -0.04 0.97 1.05 3knvA1 VAL 40 HG23 0.10 0.00 -0.05 -0.04 0.95 0.96 3knvA1 LEU 41 H 0.13 0.70 0.29 -0.55 8.37 8.95 3knvA1 LEU 41 HA 0.09 -0.18 0.30 -0.75 4.35 3.80 3knvA1 LEU 41 HB2 0.11 0.08 0.06 -0.04 1.64 1.85 3knvA1 LEU 41 HB3 0.10 -0.08 -0.20 -0.04 1.64 1.43 3knvA1 LEU 41 HG 0.09 0.12 -0.47 -0.04 1.64 1.33 3knvA1 LEU 41 HD13 0.10 0.02 -0.15 -0.04 0.93 0.86 3knvA1 LEU 41 HD23 0.06 -0.03 -0.36 -0.04 0.89 0.52 3knvA1 ARG 42 H 0.03 0.02 0.11 -0.55 8.46 8.06 3knvA1 ARG 42 HA 0.26 0.21 0.85 -0.75 4.34 4.91 3knvA1 ARG 42 HB2 -0.65 0.07 0.04 -0.04 1.90 1.32 3knvA1 ARG 42 HB3 -0.20 -0.16 0.11 -0.04 1.80 1.50 3knvA1 ARG 42 HG2 -0.20 -0.03 -0.21 -0.04 1.67 1.19 3knvA1 ARG 42 HG3 -0.35 0.05 0.01 -0.04 1.67 1.34 3knvA1 ARG 42 HD2 -0.20 -0.15 -0.05 -0.04 3.22 2.77 3knvA1 ARG 42 HD3 -0.18 0.02 -0.03 -0.04 3.22 2.98 3knvA1 ARG 43 H 0.12 0.23 0.06 -0.55 8.46 8.31 3knvA1 ARG 43 HA 0.05 0.08 0.31 -0.75 4.34 4.03 3knvA1 ARG 43 HB2 -0.11 -0.02 0.10 -0.04 1.90 1.84 3knvA1 ARG 43 HB3 0.02 0.05 0.15 -0.04 1.80 1.98 3knvA1 ARG 43 HG2 -0.05 -0.05 -0.17 -0.04 1.67 1.36 3knvA1 ARG 43 HG3 -0.10 0.05 -0.04 -0.04 1.67 1.54 3knvA1 ARG 43 HD2 0.02 0.02 0.02 -0.04 3.22 3.24 3knvA1 ARG 43 HD3 0.05 -0.01 0.07 -0.04 3.22 3.28 3knvA1 PRO 44 HA 0.17 0.21 0.42 -0.51 4.44 4.74 3knvA1 PRO 44 HB2 0.09 0.06 -0.11 -0.04 2.28 2.28 3knvA1 PRO 44 HB3 0.10 -0.03 -0.14 -0.04 2.02 1.91 3knvA1 PRO 44 HG2 0.04 0.11 0.04 -0.04 2.03 2.17 3knvA1 PRO 44 HG3 0.06 0.08 -0.22 -0.04 2.03 1.91 3knvA1 PRO 44 HD2 0.06 0.07 0.09 -0.04 3.68 3.86 3knvA1 PRO 44 HD3 0.09 0.13 -0.25 -0.04 3.65 3.58 3knvA1 PHE 45 H 0.31 0.60 0.37 -0.55 8.34 9.07 3knvA1 PHE 45 HA 0.06 0.14 0.87 -0.75 4.62 4.93 3knvA1 PHE 45 HB2 0.05 -0.01 -0.01 -0.04 3.15 3.13 3knvA1 PHE 45 HB3 0.02 0.00 -0.20 -0.04 3.06 2.84 3knvA1 PHE 45 HD2 -0.02 0.03 -0.38 -0.04 7.28 6.88 3knvA1 PHE 45 HE2 -0.00 0.07 -0.08 -0.04 7.38 7.33 3knvA1 PHE 45 HZ 0.02 0.02 -0.04 -0.04 7.32 7.27 3knvA1 GLN 46 H 0.10 0.79 0.29 -0.55 8.47 9.11 3knvA1 GLN 46 HA 0.17 0.18 0.91 -0.75 4.36 4.87 3knvA1 GLN 46 HB2 0.09 -0.11 -0.05 -0.04 2.15 2.04 3knvA1 GLN 46 HB3 0.13 0.01 0.09 -0.04 2.02 2.20 3knvA1 GLN 46 HG2 0.10 0.25 -0.17 -0.04 2.40 2.54 3knvA1 GLN 46 HG3 0.09 0.10 -0.22 -0.04 2.39 2.31 3knvA1 GLN 46 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 3knvA1 GLN 46 HE22 0.06 -0.11 -0.04 -0.04 7.69 7.56 3knvA1 ALA 47 H 0.20 0.57 0.17 -0.55 8.40 8.80 3knvA1 ALA 47 HA -0.02 0.12 0.60 -0.75 4.34 4.30 3knvA1 ALA 47 HB3 0.10 -0.03 0.09 -0.04 1.41 1.52 3knvA1 GLN 48 H -0.02 0.12 0.13 -0.55 8.47 8.15 3knvA1 GLN 48 HA 0.08 0.15 0.42 -0.75 4.36 4.25 3knvA1 GLN 48 HB2 -0.00 0.02 0.20 -0.04 2.15 2.32 3knvA1 GLN 48 HB3 0.00 0.09 0.20 -0.04 2.02 2.27 3knvA1 GLN 48 HG2 0.02 -0.01 -0.07 -0.04 2.40 2.30 3knvA1 GLN 48 HG3 0.06 -0.00 0.12 -0.04 2.39 2.53 3knvA1 GLN 48 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 3knvA1 GLN 48 HE22 0.05 0.01 0.02 -0.04 7.69 7.73 3knvA1 CYS 49 H 0.05 -0.05 -0.25 -0.55 8.50 7.71 3knvA1 CYS 49 HA 0.01 0.15 0.46 -0.75 4.58 4.44 3knvA1 CYS 49 HB2 0.07 0.01 0.01 -0.04 2.97 3.02 3knvA1 CYS 49 HB3 0.05 0.13 -0.00 -0.04 2.97 3.11 3knvA1 GLY 50 H 0.06 0.38 -0.39 -0.55 8.43 7.92 3knvA1 GLY 50 HA2 0.02 0.06 0.24 -0.51 4.01 3.82 3knvA1 GLY 50 HA3 -0.07 0.21 0.79 -0.51 4.01 4.43 3knvA1 HIS 51 H 0.08 -0.03 -0.21 -0.55 8.41 7.71 3knvA1 HIS 51 HA 0.01 0.16 0.53 -0.75 4.63 4.58 3knvA1 HIS 51 HB2 0.17 -0.11 0.04 -0.04 3.26 3.32 3knvA1 HIS 51 HB3 -0.07 0.03 -0.02 -0.04 3.20 3.09 3knvA1 HIS 51 HD2 -0.04 0.07 -0.01 -0.04 6.97 6.94 3knvA1 HIS 51 HE1 0.04 0.04 -0.27 -0.04 7.75 7.51 3knvA1 ARG 52 H 0.06 0.20 0.24 -0.55 8.46 8.41 3knvA1 ARG 52 HA 0.20 0.33 1.07 -0.75 4.34 5.19 3knvA1 ARG 52 HB2 0.04 0.06 0.07 -0.04 1.90 2.03 3knvA1 ARG 52 HB3 0.10 -0.05 0.02 -0.04 1.80 1.82 3knvA1 ARG 52 HG2 0.09 0.00 -0.10 -0.04 1.67 1.62 3knvA1 ARG 52 HG3 0.06 0.07 0.05 -0.04 1.67 1.82 3knvA1 ARG 52 HD2 0.07 0.14 0.02 -0.04 3.22 3.41 3knvA1 ARG 52 HD3 0.08 -0.09 -0.05 -0.04 3.22 3.11 3knvA1 TYR 53 H 0.29 0.70 0.38 -0.55 8.29 9.11 3knvA1 TYR 53 HA 0.06 -0.07 0.92 -0.75 4.56 4.71 3knvA1 TYR 53 HB2 0.05 0.07 -0.03 -0.04 3.06 3.11 3knvA1 TYR 53 HB3 0.02 -0.01 -0.01 -0.04 2.98 2.94 3knvA1 TYR 53 HD2 0.04 0.02 -0.22 -0.04 7.15 6.95 3knvA1 TYR 53 HE2 0.02 0.03 -0.17 -0.04 6.85 6.69 3knvA1 CYS 54 H 0.13 0.01 0.17 -0.55 8.50 8.26 3knvA1 CYS 54 HA 0.07 0.18 0.33 -0.75 4.58 4.41 3knvA1 CYS 54 HB2 0.07 -0.20 0.12 -0.04 2.97 2.93 3knvA1 CYS 54 HB3 -0.01 0.18 0.10 -0.04 2.97 3.20 3knvA1 SER 55 H -0.00 0.63 0.24 -0.55 8.46 8.78 3knvA1 SER 55 HA -0.18 0.04 0.36 -0.75 4.49 3.96 3knvA1 SER 55 HB2 0.09 0.33 0.25 -0.04 3.95 4.58 3knvA1 SER 55 HB3 -0.30 -0.07 0.16 -0.04 3.93 3.67 3knvA1 PHE 56 H -0.15 0.14 -0.15 -0.55 8.34 7.63 3knvA1 PHE 56 HA -0.06 0.13 0.38 -0.75 4.62 4.31 3knvA1 PHE 56 HB2 -0.04 -0.09 0.04 -0.04 3.15 3.01 3knvA1 PHE 56 HB3 -0.04 0.07 -0.06 -0.04 3.06 2.99 3knvA1 PHE 56 HD2 -0.06 0.01 -0.03 -0.04 7.28 7.16 3knvA1 PHE 56 HE2 -0.04 0.04 -0.03 -0.04 7.38 7.31 3knvA1 PHE 56 HZ -0.02 0.04 -0.03 -0.04 7.32 7.27 3knvA1 CYS 57 H 0.12 -0.00 -0.29 -0.55 8.50 7.78 3knvA1 CYS 57 HA 0.06 0.15 0.42 -0.75 4.58 4.46 3knvA1 CYS 57 HB2 0.15 -0.03 0.15 -0.04 2.97 3.20 3knvA1 CYS 57 HB3 0.15 0.02 0.03 -0.04 2.97 3.12 3knvA1 LEU 58 H 0.01 0.62 -0.19 -0.55 8.37 8.26 3knvA1 LEU 58 HA -0.21 0.01 0.37 -0.75 4.35 3.76 3knvA1 LEU 58 HB2 -0.09 -0.08 -0.05 -0.04 1.64 1.37 3knvA1 LEU 58 HB3 -0.23 0.14 -0.01 -0.04 1.64 1.50 3knvA1 LEU 58 HG -0.24 0.04 -0.30 -0.04 1.64 1.11 3knvA1 LEU 58 HD13 -0.46 -0.03 -0.08 -0.04 0.93 0.32 3knvA1 LEU 58 HD23 -0.19 0.01 -0.18 -0.04 0.89 0.49 3knvA1 ALA 59 H -0.09 0.51 -0.20 -0.55 8.40 8.08 3knvA1 ALA 59 HA -0.12 0.02 0.29 -0.75 4.34 3.78 3knvA1 ALA 59 HB3 -0.04 0.03 0.05 -0.04 1.41 1.41 3knvA1 SER 60 H -0.02 0.40 -0.29 -0.55 8.46 8.01 3knvA1 SER 60 HA -0.04 0.04 0.39 -0.75 4.49 4.14 3knvA1 SER 60 HB2 -0.02 0.03 0.10 -0.04 3.95 4.02 3knvA1 SER 60 HB3 -0.01 0.06 0.16 -0.04 3.93 4.10 3knvA1 ILE 61 H -0.05 0.47 -0.09 -0.55 8.25 8.03 3knvA1 ILE 61 HA -0.04 0.01 0.37 -0.75 4.18 3.77 3knvA1 ILE 61 HB -0.14 0.07 0.13 -0.04 1.89 1.91 3knvA1 ILE 61 HG12 -0.02 -0.01 0.05 -0.04 1.49 1.47 3knvA1 ILE 61 HG13 -0.02 0.18 0.12 -0.04 1.21 1.45 3knvA1 ILE 61 HG23 -0.11 -0.02 -0.14 -0.04 0.93 0.63 3knvA1 ILE 61 HD13 -0.03 -0.06 -0.06 -0.04 0.88 0.69 3knvA1 LEU 62 H -0.09 0.48 -0.38 -0.55 8.37 7.84 3knvA1 LEU 62 HA -0.07 0.36 0.59 -0.75 4.35 4.47 3knvA1 LEU 62 HB2 -0.10 0.07 -0.02 -0.04 1.64 1.54 3knvA1 LEU 62 HB3 -0.08 -0.13 0.03 -0.04 1.64 1.42 3knvA1 LEU 62 HG -0.16 0.08 -0.13 -0.04 1.64 1.39 3knvA1 LEU 62 HD13 -0.14 -0.07 -0.29 -0.04 0.93 0.39 3knvA1 LEU 62 HD23 -0.10 -0.02 -0.29 -0.04 0.89 0.44 3knvA1 SER 63 H -0.05 0.51 -0.50 -0.55 8.46 7.87 3knvA1 SER 63 HA -0.04 0.01 0.44 -0.75 4.49 4.14 3knvA1 SER 63 HB2 -0.03 -0.10 0.07 -0.04 3.95 3.85 3knvA1 SER 63 HB3 -0.04 0.01 0.18 -0.04 3.93 4.05 3knvA1 SER 64 H -0.03 0.24 -0.23 -0.55 8.46 7.89 3knvA1 SER 64 HA -0.02 0.17 0.87 -0.75 4.49 4.75 3knvA1 SER 64 HB2 -0.02 0.05 0.07 -0.04 3.95 4.01 3knvA1 SER 64 HB3 -0.02 -0.04 0.20 -0.04 3.93 4.03 3knvA1 GLY 65 H -0.03 0.37 -0.48 -0.55 8.43 7.73 3knvA1 GLY 65 HA2 -0.03 -0.05 0.31 -0.51 4.01 3.73 3knvA1 GLY 65 HA3 -0.02 0.17 0.80 -0.51 4.01 4.44 3knvA1 PRO 66 HA -0.04 0.20 0.54 -0.51 4.44 4.63 3knvA1 PRO 66 HB2 -0.01 -0.03 0.01 -0.04 2.28 2.21 3knvA1 PRO 66 HB3 -0.02 0.05 0.06 -0.04 2.02 2.07 3knvA1 PRO 66 HG2 -0.01 0.01 0.10 -0.04 2.03 2.08 3knvA1 PRO 66 HG3 -0.03 -0.09 0.16 -0.04 2.03 2.03 3knvA1 PRO 66 HD2 -0.02 0.13 0.22 -0.04 3.68 3.97 3knvA1 PRO 66 HD3 -0.02 0.07 0.24 -0.04 3.65 3.90 3knvA1 GLN 67 H -0.04 0.38 0.31 -0.55 8.47 8.58 3knvA1 GLN 67 HA -0.01 0.13 0.72 -0.75 4.36 4.45 3knvA1 GLN 67 HB2 -0.06 -0.10 -0.03 -0.04 2.15 1.92 3knvA1 GLN 67 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 3knvA1 GLN 67 HG2 -0.04 0.26 -0.46 -0.04 2.40 2.11 3knvA1 GLN 67 HG3 -0.04 0.03 -0.02 -0.04 2.39 2.32 3knvA1 GLN 67 HE21 -0.02 -0.13 -0.02 -0.04 6.97 6.76 3knvA1 GLN 67 HE22 -0.03 0.14 -0.32 -0.04 7.69 7.44 3knvA1 ASN 68 H 0.01 0.17 0.14 -0.55 8.53 8.30 3knvA1 ASN 68 HA 0.13 0.09 0.63 -0.75 4.76 4.87 3knvA1 ASN 68 HB2 -0.03 0.01 0.09 -0.04 2.88 2.91 3knvA1 ASN 68 HB3 0.02 0.03 -0.05 -0.04 2.79 2.75 3knvA1 ASN 68 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.96 3knvA1 ASN 68 HD22 -0.08 0.02 0.00 -0.04 7.74 7.65 3knvA1 CYS 69 H 0.16 0.73 0.38 -0.55 8.50 9.21 3knvA1 CYS 69 HA 0.06 0.07 0.55 -0.75 4.58 4.50 3knvA1 CYS 69 HB2 0.11 0.06 0.07 -0.04 2.97 3.17 3knvA1 CYS 69 HB3 0.15 0.04 0.26 -0.04 2.97 3.38 3knvA1 ALA 70 H -0.01 0.26 0.23 -0.55 8.40 8.33 3knvA1 ALA 70 HA -0.21 0.08 0.40 -0.75 4.34 3.85 3knvA1 ALA 70 HB3 -0.21 0.05 0.11 -0.04 1.41 1.33 3knvA1 ALA 71 H -0.16 0.05 -0.16 -0.55 8.40 7.58 3knvA1 ALA 71 HA -0.26 0.16 0.43 -0.75 4.34 3.93 3knvA1 ALA 71 HB3 -0.75 0.03 0.04 -0.04 1.41 0.69 3knvA1 CYS 72 H -0.07 0.06 -0.29 -0.55 8.50 7.65 3knvA1 CYS 72 HA 0.24 0.12 0.29 -0.75 4.58 4.47 3knvA1 CYS 72 HB2 0.19 0.14 0.15 -0.04 2.97 3.41 3knvA1 CYS 72 HB3 0.22 -0.06 -0.14 -0.04 2.97 2.95 3knvA1 VAL 73 H 0.02 0.39 -0.20 -0.55 8.24 7.90 3knvA1 VAL 73 HA 0.10 -0.03 0.39 -0.75 4.13 3.84 3knvA1 VAL 73 HB -0.11 0.12 0.19 -0.04 2.12 2.27 3knvA1 VAL 73 HG13 0.05 0.01 -0.11 -0.04 0.97 0.88 3knvA1 VAL 73 HG23 -0.13 0.05 -0.01 -0.04 0.95 0.82 3knvA1 HIS 74 H -0.08 0.60 0.01 -0.55 8.41 8.40 3knvA1 HIS 74 HA 0.00 0.03 0.38 -0.75 4.63 4.29 3knvA1 HIS 74 HB2 -0.02 0.03 0.12 -0.04 3.26 3.35 3knvA1 HIS 74 HB3 -0.01 -0.01 0.05 -0.04 3.20 3.19 3knvA1 HIS 74 HD2 -0.01 -0.09 -0.02 -0.04 6.97 6.80 3knvA1 HIS 74 HE1 -0.01 -0.00 0.00 -0.04 7.75 7.69 3knvA1 GLU 75 H 0.09 0.40 -0.41 -0.55 8.60 8.14 3knvA1 GLU 75 HA 0.08 0.10 0.62 -0.75 4.29 4.33 3knvA1 GLU 75 HB2 0.13 0.12 0.10 -0.04 2.09 2.40 3knvA1 GLU 75 HB3 0.11 -0.04 0.06 -0.04 1.99 2.08 3knvA1 GLU 75 HG2 0.08 -0.02 0.02 -0.04 2.34 2.39 3knvA1 GLU 75 HG3 0.08 -0.03 -0.06 -0.04 2.34 2.29 3knvA1 GLY 76 H 0.10 0.49 -0.42 -0.55 8.43 8.05 3knvA1 GLY 76 HA2 0.08 0.01 0.37 -0.51 4.01 3.96 3knvA1 GLY 76 HA3 0.06 0.02 0.40 -0.51 4.01 3.98 3knvA1 ILE 77 H 0.12 0.52 -0.02 -0.55 8.25 8.32 3knvA1 ILE 77 HA 0.06 0.24 0.86 -0.75 4.18 4.59 3knvA1 ILE 77 HB 0.04 -0.05 0.11 -0.04 1.89 1.96 3knvA1 ILE 77 HG12 0.14 0.08 -0.09 -0.04 1.49 1.58 3knvA1 ILE 77 HG13 0.14 -0.14 -0.20 -0.04 1.21 0.96 3knvA1 ILE 77 HG23 0.05 0.07 -0.21 -0.04 0.93 0.79 3knvA1 ILE 77 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 3knvA1 TYR 78 H 0.20 0.14 -0.13 -0.55 8.29 7.95 3knvA1 TYR 78 HA 0.04 -0.08 0.30 -0.75 4.56 4.07 3knvA1 TYR 78 HB2 0.03 -0.04 -0.15 -0.04 3.06 2.85 3knvA1 TYR 78 HB3 0.03 0.06 -0.01 -0.04 2.98 3.01 3knvA1 TYR 78 HD2 0.02 0.02 -0.16 -0.04 7.15 6.99 3knvA1 TYR 78 HE2 0.01 -0.00 -0.13 -0.04 6.85 6.68 3knvA1 GLU 79 H -0.54 0.10 0.17 -0.55 8.60 7.79 3knvA1 GLU 79 HA -0.17 0.17 0.80 -0.75 4.29 4.34 3knvA1 GLU 79 HB2 -0.14 -0.10 0.09 -0.04 2.09 1.90 3knvA1 GLU 79 HB3 -0.10 0.04 0.04 -0.04 1.99 1.92 3knvA1 GLU 79 HG2 -0.04 0.02 -0.06 -0.04 2.34 2.22 3knvA1 GLU 79 HG3 -0.05 0.30 -0.40 -0.04 2.34 2.16 3knvA1 GLU 80 H -0.13 0.20 0.09 -0.55 8.60 8.21 3knvA1 GLU 80 HA -0.16 0.00 0.33 -0.75 4.29 3.71 3knvA1 GLU 80 HB2 0.04 0.05 0.10 -0.04 2.09 2.24 3knvA1 GLU 80 HB3 -0.02 0.03 0.10 -0.04 1.99 2.06 3knvA1 GLU 80 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 3knvA1 GLU 80 HG3 -0.01 0.03 -0.26 -0.04 2.34 2.07 3knvA1 GLY 81 H -0.04 0.13 0.08 -0.55 8.43 8.06 3knvA1 GLY 81 HA2 -0.02 0.04 0.39 -0.51 4.01 3.91 3knvA1 GLY 81 HA3 -0.03 0.16 0.54 -0.51 4.01 4.17 3knvA1 ILE 82 H -0.08 0.52 -0.18 -0.55 8.25 7.96 3knvA1 ILE 82 HA -0.03 0.09 0.43 -0.75 4.18 3.91 3knvA1 ILE 82 HB -0.07 0.05 0.05 -0.04 1.89 1.88 3knvA1 ILE 82 HG12 -0.02 0.03 0.01 -0.04 1.49 1.47 3knvA1 ILE 82 HG13 -0.01 0.03 0.01 -0.04 1.21 1.20 3knvA1 ILE 82 HG23 -0.03 0.00 -0.22 -0.04 0.93 0.64 3knvA1 ILE 82 HD13 -0.02 -0.00 -0.03 -0.04 0.88 0.79 3knvA1 SER 83 H -0.23 0.63 -0.14 -0.55 8.46 8.18 3knvA1 SER 83 HA -0.01 0.10 0.64 -0.75 4.49 4.48 3knvA1 SER 83 HB2 -0.83 0.11 0.06 -0.04 3.95 3.25 3knvA1 SER 83 HB3 0.03 -0.09 0.23 -0.04 3.93 4.05 3knvA1 ILE 84 H -0.03 0.42 -0.69 -0.55 8.25 7.39 3knvA1 ILE 84 HA 0.06 0.10 0.86 -0.75 4.18 4.45 3knvA1 ILE 84 HB -0.00 0.11 0.06 -0.04 1.89 2.01 3knvA1 ILE 84 HG12 -0.02 -0.07 -0.15 -0.04 1.49 1.22 3knvA1 ILE 84 HG13 0.02 0.01 0.00 -0.04 1.21 1.20 3knvA1 ILE 84 HG23 0.01 0.02 -0.22 -0.04 0.93 0.70 3knvA1 ILE 84 HD13 0.14 -0.00 -0.25 -0.04 0.88 0.73 3knvA1 LEU 85 H -0.01 0.73 0.30 -0.55 8.37 8.85 3knvA1 LEU 85 HA -0.07 -0.05 0.51 -0.75 4.35 3.99 3knvA1 LEU 85 HB2 -0.11 0.03 0.15 -0.04 1.64 1.67 3knvA1 LEU 85 HB3 -0.19 0.00 -0.03 -0.04 1.64 1.38 3knvA1 LEU 85 HG -0.04 0.05 -0.10 -0.04 1.64 1.51 3knvA1 LEU 85 HD13 -0.28 -0.01 -0.09 -0.04 0.93 0.51 3knvA1 LEU 85 HD23 -0.08 -0.03 -0.07 -0.04 0.89 0.67 3knvA1 GLU 86 H -0.09 0.20 0.24 -0.55 8.60 8.40 3knvA1 GLU 86 HA -0.06 0.20 0.80 -0.75 4.29 4.47 3knvA1 GLU 86 HB2 -0.06 -0.12 0.00 -0.04 2.09 1.87 3knvA1 GLU 86 HB3 -0.04 -0.03 0.09 -0.04 1.99 1.97 3knvA1 GLU 86 HG2 -0.03 0.05 -0.23 -0.04 2.34 2.09 3knvA1 GLU 86 HG3 -0.03 0.17 -0.68 -0.04 2.34 1.76 3knvA1 SER 87 H -0.06 0.23 0.14 -0.55 8.46 8.22 3knvA1 SER 87 HA -0.09 0.11 0.43 -0.75 4.49 4.18 3knvA1 SER 87 HB2 -0.06 0.07 0.10 -0.04 3.95 4.03 3knvA1 SER 87 HB3 -0.03 -0.03 0.14 -0.04 3.93 3.97 3knvA1 SER 88 H -0.04 0.04 -0.09 -0.55 8.46 7.83 3knvA1 SER 88 HA 0.02 0.15 0.43 -0.75 4.49 4.34 3knvA1 SER 88 HB2 0.04 0.05 0.07 -0.04 3.95 4.07 3knvA1 SER 88 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 3knvA1 SER 89 H -0.14 0.08 -0.44 -0.55 8.46 7.41 3knvA1 SER 89 HA -0.17 0.28 0.98 -0.75 4.49 4.83 3knvA1 SER 89 HB2 -0.03 -0.01 0.19 -0.04 3.95 4.05 3knvA1 SER 89 HB3 -0.01 0.01 -0.03 -0.04 3.93 3.86 3knvA1 ALA 90 H -0.38 0.29 -0.06 -0.55 8.40 7.70 3knvA1 ALA 90 HA -0.36 0.25 0.97 -0.75 4.34 4.45 3knvA1 ALA 90 HB3 -0.05 -0.05 -0.01 -0.04 1.41 1.25 3knvA1 PHE 91 H -0.03 0.53 0.27 -0.55 8.34 8.57 3knvA1 PHE 91 HA -0.02 0.24 0.92 -0.75 4.62 5.01 3knvA1 PHE 91 HB2 -0.06 -0.05 -0.05 -0.04 3.15 2.95 3knvA1 PHE 91 HB3 -0.08 0.02 0.06 -0.04 3.06 3.03 3knvA1 PHE 91 HD2 0.02 0.00 -0.09 -0.04 7.28 7.16 3knvA1 PHE 91 HE2 0.02 0.02 -0.06 -0.04 7.38 7.32 3knvA1 PHE 91 HZ 0.02 -0.00 0.02 -0.04 7.32 7.32 3knvA1 PRO 92 HA -1.05 0.14 0.56 -0.51 4.44 3.59 3knvA1 PRO 92 HB2 -0.21 -0.05 0.12 -0.04 2.28 2.10 3knvA1 PRO 92 HB3 -0.35 0.05 0.06 -0.04 2.02 1.73 3knvA1 PRO 92 HG2 -0.15 0.05 0.09 -0.04 2.03 1.98 3knvA1 PRO 92 HG3 -0.70 0.06 0.07 -0.04 2.03 1.42 3knvA1 PRO 92 HD2 -0.07 0.10 0.22 -0.04 3.68 3.89 3knvA1 PRO 92 HD3 -0.10 0.21 0.24 -0.04 3.65 3.95 3knvA1 ASP 93 H -0.15 0.70 0.26 -0.55 8.40 8.66 3knvA1 ASP 93 HA -0.03 0.16 0.72 -0.75 4.63 4.73 3knvA1 ASP 93 HB2 0.03 0.05 -0.15 -0.04 2.71 2.61 3knvA1 ASP 93 HB3 0.03 -0.04 0.03 -0.04 2.70 2.67 3knvA1 ASN 94 H -0.05 0.42 -0.01 -0.55 8.53 8.35 3knvA1 ASN 94 HA -0.02 0.07 0.45 -0.75 4.76 4.50 3knvA1 ASN 94 HB2 -0.03 0.06 0.08 -0.04 2.88 2.95 3knvA1 ASN 94 HB3 -0.02 0.02 0.04 -0.04 2.79 2.79 3knvA1 ASN 94 HD21 -0.06 0.02 -0.01 -0.04 7.03 6.93 3knvA1 ASN 94 HD22 -0.06 0.06 0.02 -0.04 7.74 7.72 3knvA1 ALA 95 H -0.01 0.12 -0.18 -0.55 8.40 7.79 3knvA1 ALA 95 HA -0.00 0.13 0.46 -0.75 4.34 4.18 3knvA1 ALA 95 HB3 0.01 0.03 0.04 -0.04 1.41 1.44 3knvA1 ALA 96 H 0.02 0.07 -0.25 -0.55 8.40 7.69 3knvA1 ALA 96 HA 0.04 0.11 0.43 -0.75 4.34 4.17 3knvA1 ALA 96 HB3 0.05 0.05 0.03 -0.04 1.41 1.51 3knvA1 ARG 97 H 0.01 0.48 -0.12 -0.55 8.46 8.28 3knvA1 ARG 97 HA 0.03 0.02 0.39 -0.75 4.34 4.02 3knvA1 ARG 97 HB2 0.01 0.06 0.08 -0.04 1.90 2.00 3knvA1 ARG 97 HB3 -0.00 0.04 0.15 -0.04 1.80 1.95 3knvA1 ARG 97 HG2 0.01 0.02 -0.23 -0.04 1.67 1.44 3knvA1 ARG 97 HG3 0.04 -0.09 0.04 -0.04 1.67 1.62 3knvA1 ARG 97 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.15 3knvA1 ARG 97 HD3 0.00 0.03 -0.03 -0.04 3.22 3.18 3knvA1 ARG 98 H -0.00 0.58 -0.16 -0.55 8.46 8.32 3knvA1 ARG 98 HA -0.01 0.00 0.37 -0.75 4.34 3.95 3knvA1 ARG 98 HB2 -0.00 0.09 0.14 -0.04 1.90 2.08 3knvA1 ARG 98 HB3 -0.01 -0.02 0.02 -0.04 1.80 1.75 3knvA1 ARG 98 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 3knvA1 ARG 98 HG3 -0.01 0.19 0.14 -0.04 1.67 1.95 3knvA1 ARG 98 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.13 3knvA1 ARG 98 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3knvA1 GLU 99 H -0.01 0.39 -0.31 -0.55 8.60 8.12 3knvA1 GLU 99 HA -0.03 0.04 0.43 -0.75 4.29 3.98 3knvA1 GLU 99 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 3knvA1 GLU 99 HB3 -0.00 0.07 0.15 -0.04 1.99 2.16 3knvA1 GLU 99 HG2 -0.08 0.00 -0.19 -0.04 2.34 2.03 3knvA1 GLU 99 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 3knvA1 VAL 100 H -0.07 0.58 -0.06 -0.55 8.24 8.14 3knvA1 VAL 100 HA -0.33 0.04 0.48 -0.75 4.13 3.57 3knvA1 VAL 100 HB -0.03 0.06 0.17 -0.04 2.12 2.28 3knvA1 VAL 100 HG13 -0.06 0.01 -0.05 -0.04 0.97 0.83 3knvA1 VAL 100 HG23 -0.10 0.01 0.07 -0.04 0.95 0.89 3knvA1 GLU 101 H -0.05 0.63 -0.12 -0.55 8.60 8.51 3knvA1 GLU 101 HA -0.06 -0.05 0.40 -0.75 4.29 3.82 3knvA1 GLU 101 HB2 -0.02 0.15 0.10 -0.04 2.09 2.28 3knvA1 GLU 101 HB3 -0.01 -0.14 0.08 -0.04 1.99 1.88 3knvA1 GLU 101 HG2 0.00 -0.08 0.01 -0.04 2.34 2.23 3knvA1 GLU 101 HG3 0.00 0.34 0.08 -0.04 2.34 2.72 3knvA1 SER 102 H -0.07 0.36 -0.49 -0.55 8.46 7.72 3knvA1 SER 102 HA -0.03 0.00 0.63 -0.75 4.49 4.35 3knvA1 SER 102 HB2 -0.02 -0.08 0.13 -0.04 3.95 3.94 3knvA1 SER 102 HB3 -0.03 0.05 0.12 -0.04 3.93 4.03 3knvA1 LEU 103 H -0.11 0.30 -0.29 -0.55 8.37 7.73 3knvA1 LEU 103 HA -0.06 0.09 0.51 -0.75 4.35 4.13 3knvA1 LEU 103 HB2 -0.15 0.00 0.10 -0.04 1.64 1.56 3knvA1 LEU 103 HB3 -0.10 0.09 0.07 -0.04 1.64 1.65 3knvA1 LEU 103 HG -0.31 0.14 0.19 -0.04 1.64 1.62 3knvA1 LEU 103 HD13 -0.73 -0.02 0.03 -0.04 0.93 0.17 3knvA1 LEU 103 HD23 -0.15 -0.01 0.01 -0.04 0.89 0.69 3knvA1 PRO 104 HA -0.04 0.01 0.49 -0.51 4.44 4.39 3knvA1 PRO 104 HB2 -0.03 0.03 0.10 -0.04 2.28 2.33 3knvA1 PRO 104 HB3 -0.04 0.00 0.08 -0.04 2.02 2.02 3knvA1 PRO 104 HG2 -0.02 0.01 0.11 -0.04 2.03 2.09 3knvA1 PRO 104 HG3 -0.03 0.04 0.10 -0.04 2.03 2.11 3knvA1 PRO 104 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 3knvA1 PRO 104 HD3 -0.03 0.15 0.29 -0.04 3.65 4.02 3knvA1 ALA 105 H -0.02 0.82 0.46 -0.55 8.40 9.10 3knvA1 ALA 105 HA -0.02 0.51 0.98 -0.75 4.34 5.06 3knvA1 ALA 105 HB3 0.03 -0.04 -0.25 -0.04 1.41 1.11 3knvA1 VAL 106 H 0.00 0.51 0.31 -0.55 8.24 8.51 3knvA1 VAL 106 HA 0.12 0.19 0.95 -0.75 4.13 4.64 3knvA1 VAL 106 HB 0.04 0.07 0.03 -0.04 2.12 2.22 3knvA1 VAL 106 HG13 -0.03 -0.02 -0.16 -0.04 0.97 0.72 3knvA1 VAL 106 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 3knvA1 CYS 107 H 0.37 0.47 0.09 -0.55 8.50 8.88 3knvA1 CYS 107 HA 0.13 0.02 0.34 -0.75 4.58 4.32 3knvA1 CYS 107 HB2 0.36 -0.01 0.06 -0.04 2.97 3.34 3knvA1 CYS 107 HB3 0.24 0.04 0.05 -0.04 2.97 3.26 3knvA1 PRO 108 HA 0.03 0.17 0.41 -0.51 4.44 4.54 3knvA1 PRO 108 HB2 0.04 0.01 0.03 -0.04 2.28 2.32 3knvA1 PRO 108 HB3 0.00 -0.05 0.07 -0.04 2.02 2.00 3knvA1 PRO 108 HG2 0.11 0.01 0.05 -0.04 2.03 2.15 3knvA1 PRO 108 HG3 0.09 0.01 0.09 -0.04 2.03 2.17 3knvA1 PRO 108 HD2 0.20 0.02 0.20 -0.04 3.68 4.05 3knvA1 PRO 108 HD3 -0.24 0.19 0.17 -0.04 3.65 3.73 3knvA1 SER 109 H 0.11 0.01 -0.23 -0.55 8.46 7.80 3knvA1 SER 109 HA 0.04 0.05 0.35 -0.75 4.49 4.17 3knvA1 SER 109 HB2 0.08 -0.08 0.02 -0.04 3.95 3.93 3knvA1 SER 109 HB3 0.01 0.08 -0.15 -0.04 3.93 3.84 3knvA1 ASP 110 H 0.02 0.12 0.18 -0.55 8.40 8.18 3knvA1 ASP 110 HA 0.03 0.07 0.42 -0.75 4.63 4.40 3knvA1 ASP 110 HB2 0.02 0.02 0.18 -0.04 2.71 2.90 3knvA1 ASP 110 HB3 0.02 -0.01 0.22 -0.04 2.70 2.89 3knvA1 GLY 111 H 0.04 0.23 0.31 -0.55 8.43 8.47 3knvA1 GLY 111 HA2 0.05 -0.00 0.29 -0.51 4.01 3.84 3knvA1 GLY 111 HA3 0.04 0.19 0.88 -0.51 4.01 4.61 3knvA1 CYS 112 H 0.06 0.54 0.16 -0.55 8.50 8.71 3knvA1 CYS 112 HA 0.08 0.13 0.84 -0.75 4.58 4.88 3knvA1 CYS 112 HB2 0.09 -0.07 0.01 -0.04 2.97 2.96 3knvA1 CYS 112 HB3 0.14 0.11 0.08 -0.04 2.97 3.26 3knvA1 THR 113 H 0.11 0.10 0.19 -0.55 8.28 8.13 3knvA1 THR 113 HA 0.05 0.29 0.89 -0.75 4.39 4.86 3knvA1 THR 113 HB 0.01 0.01 0.14 -0.04 4.32 4.44 3knvA1 THR 113 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 3knvA1 TRP 114 H 0.19 -0.05 -0.02 -0.55 7.97 7.55 3knvA1 TRP 114 HA -0.12 0.07 0.44 -0.75 4.62 4.26 3knvA1 TRP 114 HB2 -0.54 -0.01 0.12 -0.04 3.23 2.76 3knvA1 TRP 114 HB3 -0.47 -0.10 0.07 -0.04 3.23 2.69 3knvA1 TRP 114 HD1 -0.20 0.02 0.00 -0.04 7.22 7.00 3knvA1 TRP 114 HE1 -0.02 0.03 -0.11 -0.04 10.20 10.06 3knvA1 TRP 114 HE3 -0.03 -0.17 -0.44 -0.04 7.59 6.91 3knvA1 TRP 114 HZ2 0.03 -0.02 -0.34 -0.04 7.44 7.07 3knvA1 TRP 114 HZ3 0.06 0.04 -0.46 -0.04 7.13 6.73 3knvA1 TRP 114 HH2 0.09 0.11 -0.32 -0.04 7.19 7.02 3knvA1 LYS 115 H -1.16 0.22 0.28 -0.55 8.42 7.21 3knvA1 LYS 115 HA -0.50 0.24 0.93 -0.75 4.32 4.24 3knvA1 LYS 115 HB2 -0.35 -0.05 0.10 -0.04 1.87 1.53 3knvA1 LYS 115 HB3 -0.31 -0.00 0.06 -0.04 1.79 1.50 3knvA1 LYS 115 HG2 -0.11 0.05 0.08 -0.04 1.46 1.43 3knvA1 LYS 115 HG3 -0.13 0.15 -0.31 -0.04 1.46 1.13 3knvA1 LYS 115 HD2 -0.11 -0.04 -0.01 -0.04 1.69 1.49 3knvA1 LYS 115 HD3 -0.12 -0.02 -0.02 -0.04 1.68 1.49 3knvA1 LYS 115 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 3knvA1 LYS 115 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 3knvA1 GLY 116 H -0.45 0.85 0.39 -0.55 8.43 8.68 3knvA1 GLY 116 HA2 -0.31 0.04 0.38 -0.51 4.01 3.60 3knvA1 GLY 116 HA3 -0.51 0.03 0.50 -0.51 4.01 3.51 3knvA1 THR 117 H 0.03 0.07 0.18 -0.55 8.28 8.02 3knvA1 THR 117 HA 0.01 0.31 0.60 -0.75 4.39 4.56 3knvA1 THR 117 HB 0.01 0.29 0.19 -0.04 4.32 4.77 3knvA1 THR 117 HG23 -0.01 0.02 0.06 -0.04 1.22 1.24 3knvA1 LEU 118 H -0.01 0.68 0.17 -0.55 8.37 8.66 3knvA1 LEU 118 HA 0.01 0.01 0.37 -0.75 4.35 3.98 3knvA1 LEU 118 HB2 -0.13 0.12 0.05 -0.04 1.64 1.63 3knvA1 LEU 118 HB3 -0.12 0.11 0.17 -0.04 1.64 1.76 3knvA1 LEU 118 HG -0.57 -0.10 0.02 -0.04 1.64 0.95 3knvA1 LEU 118 HD13 -0.26 0.03 -0.06 -0.04 0.93 0.60 3knvA1 LEU 118 HD23 -0.38 -0.03 -0.28 -0.04 0.89 0.16 3knvA1 LYS 119 H 0.01 0.53 -0.00 -0.55 8.42 8.41 3knvA1 LYS 119 HA 0.01 0.04 0.44 -0.75 4.32 4.06 3knvA1 LYS 119 HB2 0.01 0.06 0.15 -0.04 1.87 2.04 3knvA1 LYS 119 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 3knvA1 LYS 119 HG2 0.03 -0.02 -0.15 -0.04 1.46 1.28 3knvA1 LYS 119 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 3knvA1 LYS 119 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 3knvA1 LYS 119 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 3knvA1 LYS 119 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 3knvA1 LYS 119 HE3 0.01 0.01 -0.03 -0.04 2.99 2.95 3knvA1 GLU 120 H 0.14 0.13 -0.26 -0.55 8.60 8.06 3knvA1 GLU 120 HA 0.13 0.07 0.38 -0.75 4.29 4.12 3knvA1 GLU 120 HB2 0.44 0.11 0.06 -0.04 2.09 2.65 3knvA1 GLU 120 HB3 0.39 0.03 0.02 -0.04 1.99 2.39 3knvA1 GLU 120 HG2 0.11 0.05 0.03 -0.04 2.34 2.48 3knvA1 GLU 120 HG3 0.10 -0.05 0.09 -0.04 2.34 2.44 3knvA1 TYR 121 H 0.33 0.47 -0.38 -0.55 8.29 8.16 3knvA1 TYR 121 HA -0.84 -0.04 0.33 -0.75 4.56 3.26 3knvA1 TYR 121 HB2 0.07 0.06 -0.09 -0.04 3.06 3.06 3knvA1 TYR 121 HB3 -0.13 0.22 0.15 -0.04 2.98 3.17 3knvA1 TYR 121 HD2 -0.51 0.04 -0.14 -0.04 7.15 6.51 3knvA1 TYR 121 HE2 0.14 -0.03 -0.05 -0.04 6.85 6.87 3knvA1 GLU 122 H 0.02 0.60 -0.07 -0.55 8.60 8.60 3knvA1 GLU 122 HA -0.07 -0.02 0.41 -0.75 4.29 3.85 3knvA1 GLU 122 HB2 0.08 -0.01 0.13 -0.04 2.09 2.25 3knvA1 GLU 122 HB3 0.04 0.09 0.19 -0.04 1.99 2.27 3knvA1 GLU 122 HG2 0.07 0.06 -0.23 -0.04 2.34 2.20 3knvA1 GLU 122 HG3 0.25 -0.04 0.02 -0.04 2.34 2.53 3knvA1 SER 123 H -0.01 0.52 -0.09 -0.55 8.46 8.33 3knvA1 SER 123 HA -0.03 0.14 0.59 -0.75 4.49 4.43 3knvA1 SER 123 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 3knvA1 SER 123 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 3knvA1 CYS 124 H -0.09 0.46 -0.13 -0.55 8.50 8.19 3knvA1 CYS 124 HA -0.04 0.24 1.09 -0.75 4.58 5.11 3knvA1 CYS 124 HB2 0.13 0.09 0.08 -0.04 2.97 3.23 3knvA1 CYS 124 HB3 0.10 -0.05 0.01 -0.04 2.97 2.99 3knvA1 HIS 125 H -0.43 0.26 0.18 -0.55 8.41 7.88 3knvA1 HIS 125 HA -0.43 0.28 1.00 -0.75 4.63 4.73 3knvA1 HIS 125 HB2 -1.92 -0.01 -0.06 -0.04 3.26 1.23 3knvA1 HIS 125 HB3 -1.44 -0.02 0.05 -0.04 3.20 1.74 3knvA1 HIS 125 HD2 -0.17 -0.02 -0.11 -0.04 6.97 6.61 3knvA1 HIS 125 HE1 0.02 0.02 0.09 -0.04 7.75 7.83 3knvA1 GLU 126 H -0.86 0.84 0.20 -0.55 8.60 8.23 3knvA1 GLU 126 HA -0.56 -0.14 0.39 -0.75 4.29 3.24 3knvA1 GLU 126 HB2 -0.95 -0.02 0.03 -0.04 2.09 1.11 3knvA1 GLU 126 HB3 -0.29 0.18 0.10 -0.04 1.99 1.94 3knvA1 GLU 126 HG2 -0.10 0.03 -0.09 -0.04 2.34 2.13 3knvA1 GLU 126 HG3 -0.06 -0.09 0.05 -0.04 2.34 2.20 3knvA1 GLY 127 H -0.22 0.02 0.21 -0.55 8.43 7.90 3knvA1 GLY 127 HA2 -0.12 -0.03 0.36 -0.51 4.01 3.71 3knvA1 GLY 127 HA3 -0.13 0.17 0.52 -0.51 4.01 4.06 3knvA1 ARG 128 H -0.38 0.53 -0.24 -0.55 8.46 7.82 3knvA1 ARG 128 HA -0.14 0.14 0.75 -0.75 4.34 4.33 3knvA1 ARG 128 HB2 -0.27 0.14 0.05 -0.04 1.90 1.78 3knvA1 ARG 128 HB3 -0.12 -0.10 0.17 -0.04 1.80 1.72 3knvA1 ARG 128 HG2 -0.09 -0.04 -0.13 -0.04 1.67 1.36 3knvA1 ARG 128 HG3 -0.16 0.04 -0.58 -0.04 1.67 0.93 3knvA1 ARG 128 HD2 -0.11 0.50 -0.05 -0.04 3.22 3.51 3knvA1 ARG 128 HD3 -0.05 -0.13 0.01 -0.04 3.22 3.01 3knvA1 CYS 129 H -0.28 0.01 -0.01 -0.55 8.50 7.67 3knvA1 CYS 129 HA -0.36 0.25 0.73 -0.75 4.58 4.44 3knvA1 CYS 129 HB2 -0.37 0.06 0.07 -0.04 2.97 2.69 3knvA1 CYS 129 HB3 -0.15 -0.03 0.13 -0.04 2.97 2.88 3knvA1 PRO 130 HA 0.03 0.07 0.41 -0.51 4.44 4.43 3knvA1 PRO 130 HB2 0.02 0.01 0.09 -0.04 2.28 2.35 3knvA1 PRO 130 HB3 0.19 0.08 0.09 -0.04 2.02 2.34 3knvA1 PRO 130 HG2 0.17 0.03 0.13 -0.04 2.03 2.33 3knvA1 PRO 130 HG3 0.11 0.12 0.13 -0.04 2.03 2.35 3knvA1 PRO 130 HD2 0.17 0.00 0.26 -0.04 3.68 4.07 3knvA1 PRO 130 HD3 0.12 0.39 0.40 -0.04 3.65 4.51 3knvA1 LEU 131 H -0.11 0.09 -0.17 -0.55 8.37 7.63 3knvA1 LEU 131 HA -0.31 0.15 0.33 -0.75 4.35 3.77 3knvA1 LEU 131 HB2 -0.07 -0.12 -0.09 -0.04 1.64 1.32 3knvA1 LEU 131 HB3 -0.09 0.07 -0.10 -0.04 1.64 1.47 3knvA1 LEU 131 HG -0.09 -0.01 -0.42 -0.04 1.64 1.08 3knvA1 LEU 131 HD13 -0.30 0.04 -0.08 -0.04 0.93 0.55 3knvA1 LEU 131 HD23 -0.32 0.00 -0.15 -0.04 0.89 0.37 3knvA1 MET 132 H -0.06 0.14 -0.55 -0.55 8.47 7.46 3knvA1 MET 132 HA -0.04 0.19 0.72 -0.75 4.52 4.64 3knvA1 MET 132 HB2 -0.07 0.06 0.06 -0.04 2.15 2.15 3knvA1 MET 132 HB3 -0.04 0.03 -0.02 -0.04 2.03 1.95 3knvA1 MET 132 HG2 -0.04 -0.14 -0.10 -0.04 2.63 2.32 3knvA1 MET 132 HG3 -0.04 -0.04 -0.01 -0.04 2.56 2.43 3knvA1 MET 132 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 3knvA1 LEU 133 H -0.04 0.39 0.03 -0.55 8.37 8.20 3knvA1 LEU 133 HA -0.03 0.17 0.73 -0.75 4.35 4.47 3knvA1 LEU 133 HB2 -0.03 0.00 -0.06 -0.04 1.64 1.52 3knvA1 LEU 133 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 3knvA1 LEU 133 HG -0.06 -0.10 -0.16 -0.04 1.64 1.27 3knvA1 LEU 133 HD13 -0.06 0.06 -0.11 -0.04 0.93 0.77 3knvA1 LEU 133 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 3knvA1 LEU 134 H 0.01 0.54 0.02 -0.55 8.37 8.39 3knvA1 LEU 134 HA 0.02 0.10 0.78 -0.75 4.35 4.50 3knvA1 LEU 134 HB2 0.13 0.20 0.22 -0.04 1.64 2.15 3knvA1 LEU 134 HB3 0.12 -0.10 0.04 -0.04 1.64 1.65 3knvA1 LEU 134 HG 0.07 -0.00 -0.01 -0.04 1.64 1.66 3knvA1 LEU 134 HD13 0.03 0.02 -0.21 -0.04 0.93 0.74 3knvA1 LEU 134 HD23 0.11 -0.01 0.02 -0.04 0.89 0.96 3knvA1 GLU 135 H -0.06 0.27 0.05 -0.55 8.60 8.32 3knvA1 GLU 135 HA -0.06 0.14 0.24 -0.75 4.29 3.85 3knvA1 GLU 135 HB2 -0.19 0.01 0.06 -0.04 2.09 1.94 3knvA1 GLU 135 HB3 -0.12 0.07 0.08 -0.04 1.99 1.97 3knvA1 GLU 135 HG2 -0.34 -0.10 0.05 -0.04 2.34 1.91 3knvA1 GLU 135 HG3 -1.04 0.02 -0.23 -0.04 2.34 1.05 3knvA1 HIS 136 H -0.02 0.05 -0.37 -0.55 8.41 7.52 3knvA1 HIS 136 HA 0.03 0.21 0.75 -0.75 4.63 4.87 3knvA1 HIS 136 HB2 0.02 -0.02 -0.01 -0.04 3.26 3.22 3knvA1 HIS 136 HB3 0.01 0.03 0.13 -0.04 3.20 3.33 3knvA1 HIS 136 HD2 0.01 -0.00 -0.02 -0.04 6.97 6.91 3knvA1 HIS 136 HE1 0.01 0.01 -0.04 -0.04 7.75 7.68 3knvA1 HIS 137 H 0.15 0.55 -0.45 -0.55 8.41 8.11 3knvA1 HIS 137 HA 0.05 0.02 0.18 -0.75 4.63 4.13 3knvA1 HIS 137 HB2 0.03 0.08 0.05 -0.04 3.26 3.38 3knvA1 HIS 137 HB3 0.02 0.08 0.01 -0.04 3.20 3.27 3knvA1 HIS 137 HD2 0.05 -0.05 -0.09 -0.04 6.97 6.84 3knvA1 HIS 137 HE1 0.04 0.06 -0.00 -0.04 7.75 7.81