============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TRP 36 1.040 -4.934 14.589 -5.104 -99.200 -91.000 TRP6 36 1.020 -4.773 12.267 -4.750 -99.200 -91.000 TYR 61 0.840 -4.384 14.334 10.121 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jxcR1 THR 3 HA -0.01 -0.05 0.18 -0.75 4.39 3.76 3jxcR1 THR 3 HB -0.01 -0.11 0.12 -0.04 4.32 4.28 3jxcR1 THR 3 HG23 -0.00 -0.01 -0.09 -0.04 1.22 1.08 3jxcR1 GLN 4 H -0.02 0.12 0.07 -0.55 8.47 8.10 3jxcR1 GLN 4 HA -0.01 -0.03 0.39 -0.75 4.36 3.96 3jxcR1 GLN 4 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.15 3jxcR1 GLN 4 HB3 -0.03 0.05 0.08 -0.04 2.02 2.07 3jxcR1 GLN 4 HG2 -0.03 0.12 -0.16 -0.04 2.40 2.29 3jxcR1 GLN 4 HG3 -0.01 -0.05 -0.00 -0.04 2.39 2.29 3jxcR1 GLN 4 HE21 0.04 -0.01 -0.07 -0.04 6.97 6.89 3jxcR1 GLN 4 HE22 0.02 -0.01 -0.10 -0.04 7.69 7.56 3jxcR1 LEU 5 H -0.01 0.04 0.22 -0.55 8.37 8.08 3jxcR1 LEU 5 HA -0.03 0.26 0.73 -0.75 4.35 4.56 3jxcR1 LEU 5 HB2 -0.00 -0.11 0.14 -0.04 1.64 1.63 3jxcR1 LEU 5 HB3 -0.01 -0.06 0.15 -0.04 1.64 1.68 3jxcR1 LEU 5 HG -0.01 0.16 0.05 -0.04 1.64 1.80 3jxcR1 LEU 5 HD13 0.00 0.00 0.04 -0.04 0.93 0.93 3jxcR1 LEU 5 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 3jxcR1 MET 6 H -0.04 0.23 0.20 -0.55 8.47 8.31 3jxcR1 MET 6 HA -0.10 0.25 0.46 -0.75 4.52 4.38 3jxcR1 MET 6 HB2 -0.09 0.20 0.19 -0.04 2.15 2.42 3jxcR1 MET 6 HB3 -0.06 -0.07 0.16 -0.04 2.03 2.02 3jxcR1 MET 6 HG2 -0.07 -0.07 -0.25 -0.04 2.63 2.20 3jxcR1 MET 6 HG3 -0.10 0.05 -0.03 -0.04 2.56 2.44 3jxcR1 MET 6 HE3 -0.11 0.02 0.03 -0.04 2.10 2.00 3jxcR1 GLY 7 H 0.00 0.10 -0.17 -0.55 8.43 7.81 3jxcR1 GLY 7 HA2 0.07 0.01 0.33 -0.51 4.01 3.91 3jxcR1 GLY 7 HA3 0.05 0.19 0.37 -0.51 4.01 4.11 3jxcR1 GLU 8 H 0.01 0.13 -0.24 -0.55 8.60 7.95 3jxcR1 GLU 8 HA 0.02 0.05 0.58 -0.75 4.29 4.19 3jxcR1 GLU 8 HB2 -0.01 0.18 0.14 -0.04 2.09 2.37 3jxcR1 GLU 8 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 3jxcR1 GLU 8 HG2 0.01 0.01 0.06 -0.04 2.34 2.39 3jxcR1 GLU 8 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 3jxcR1 ARG 9 H -0.02 0.43 -0.18 -0.55 8.46 8.13 3jxcR1 ARG 9 HA 0.05 0.02 0.52 -0.75 4.34 4.17 3jxcR1 ARG 9 HB2 -0.13 0.21 0.18 -0.04 1.90 2.12 3jxcR1 ARG 9 HB3 -0.10 -0.08 -0.03 -0.04 1.80 1.54 3jxcR1 ARG 9 HG2 -0.08 -0.07 -0.02 -0.04 1.67 1.45 3jxcR1 ARG 9 HG3 -0.12 0.07 -0.08 -0.04 1.67 1.50 3jxcR1 ARG 9 HD2 -1.24 -0.08 -0.04 -0.04 3.22 1.82 3jxcR1 ARG 9 HD3 -0.42 -0.07 -0.03 -0.04 3.22 2.66 3jxcR1 ILE 10 H 0.02 0.59 -0.03 -0.55 8.25 8.28 3jxcR1 ILE 10 HA 0.08 0.04 0.47 -0.75 4.18 4.01 3jxcR1 ILE 10 HB 0.10 0.11 0.10 -0.04 1.89 2.16 3jxcR1 ILE 10 HG12 0.03 -0.05 -0.03 -0.04 1.49 1.40 3jxcR1 ILE 10 HG13 0.01 0.20 0.03 -0.04 1.21 1.40 3jxcR1 ILE 10 HG23 0.19 -0.02 -0.17 -0.04 0.93 0.88 3jxcR1 ILE 10 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.73 3jxcR1 ARG 11 H 0.06 0.66 -0.05 -0.55 8.46 8.58 3jxcR1 ARG 11 HA 0.06 -0.03 0.45 -0.75 4.34 4.07 3jxcR1 ARG 11 HB2 0.05 0.01 0.15 -0.04 1.90 2.06 3jxcR1 ARG 11 HB3 0.04 0.12 0.16 -0.04 1.80 2.08 3jxcR1 ARG 11 HG2 0.03 0.01 -0.19 -0.04 1.67 1.48 3jxcR1 ARG 11 HG3 0.03 -0.08 0.04 -0.04 1.67 1.63 3jxcR1 ARG 11 HD2 0.02 0.05 -0.01 -0.04 3.22 3.25 3jxcR1 ARG 11 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.15 3jxcR1 ALA 12 H 0.05 0.51 -0.22 -0.55 8.40 8.20 3jxcR1 ALA 12 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 3jxcR1 ALA 12 HB3 0.06 0.02 0.11 -0.04 1.41 1.55 3jxcR1 ARG 13 H 0.08 0.55 -0.17 -0.55 8.46 8.37 3jxcR1 ARG 13 HA 0.04 0.03 0.52 -0.75 4.34 4.18 3jxcR1 ARG 13 HB2 0.09 0.07 0.15 -0.04 1.90 2.16 3jxcR1 ARG 13 HB3 0.06 0.06 0.05 -0.04 1.80 1.92 3jxcR1 ARG 13 HG2 0.20 0.17 0.06 -0.04 1.67 2.07 3jxcR1 ARG 13 HG3 0.15 -0.07 -0.04 -0.04 1.67 1.67 3jxcR1 ARG 13 HD2 0.04 -0.05 -0.01 -0.04 3.22 3.15 3jxcR1 ARG 13 HD3 -0.00 -0.08 -0.02 -0.04 3.22 3.07 3jxcR1 ARG 14 H 0.06 0.57 -0.10 -0.55 8.46 8.43 3jxcR1 ARG 14 HA 0.04 0.04 0.51 -0.75 4.34 4.18 3jxcR1 ARG 14 HB2 0.06 -0.01 0.06 -0.04 1.90 1.97 3jxcR1 ARG 14 HB3 0.05 0.09 0.15 -0.04 1.80 2.05 3jxcR1 ARG 14 HG2 0.03 0.10 -0.25 -0.04 1.67 1.51 3jxcR1 ARG 14 HG3 0.03 -0.08 -0.06 -0.04 1.67 1.52 3jxcR1 ARG 14 HD2 0.02 -0.09 -0.46 -0.04 3.22 2.65 3jxcR1 ARG 14 HD3 0.04 -0.05 -0.12 -0.04 3.22 3.04 3jxcR1 LYS 15 H 0.03 0.64 -0.12 -0.55 8.42 8.42 3jxcR1 LYS 15 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 3jxcR1 LYS 15 HB2 0.03 0.17 0.14 -0.04 1.87 2.17 3jxcR1 LYS 15 HB3 0.02 -0.05 0.02 -0.04 1.79 1.74 3jxcR1 LYS 15 HG2 0.03 0.23 0.04 -0.04 1.46 1.72 3jxcR1 LYS 15 HG3 0.02 -0.06 -0.03 -0.04 1.46 1.35 3jxcR1 LYS 15 HD2 0.01 -0.02 0.01 -0.04 1.69 1.66 3jxcR1 LYS 15 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 3jxcR1 LYS 15 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 3jxcR1 LYS 15 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.94 3jxcR1 LYS 16 H 0.02 0.35 -0.35 -0.55 8.42 7.89 3jxcR1 LYS 16 HA 0.01 0.00 0.48 -0.75 4.32 4.06 3jxcR1 LYS 16 HB2 0.02 0.07 0.18 -0.04 1.87 2.09 3jxcR1 LYS 16 HB3 0.01 0.19 0.16 -0.04 1.79 2.12 3jxcR1 LYS 16 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.42 3jxcR1 LYS 16 HG3 0.00 -0.01 -0.02 -0.04 1.46 1.39 3jxcR1 LYS 16 HD2 0.00 -0.02 0.08 -0.04 1.69 1.71 3jxcR1 LYS 16 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 3jxcR1 LYS 16 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 3jxcR1 LYS 16 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 3jxcR1 LEU 17 H 0.02 0.34 -0.21 -0.55 8.37 7.97 3jxcR1 LEU 17 HA 0.01 0.07 0.55 -0.75 4.35 4.23 3jxcR1 LEU 17 HB2 0.02 0.06 0.15 -0.04 1.64 1.83 3jxcR1 LEU 17 HB3 0.02 -0.09 0.07 -0.04 1.64 1.59 3jxcR1 LEU 17 HG 0.02 0.19 0.09 -0.04 1.64 1.91 3jxcR1 LEU 17 HD13 0.03 -0.00 0.03 -0.04 0.93 0.94 3jxcR1 LEU 17 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 3jxcR1 LYS 18 H 0.01 0.21 -0.47 -0.55 8.42 7.62 3jxcR1 LYS 18 HA 0.01 0.03 0.28 -0.75 4.32 3.88 3jxcR1 LYS 18 HB2 0.01 0.13 0.06 -0.04 1.87 2.03 3jxcR1 LYS 18 HB3 0.01 -0.13 0.20 -0.04 1.79 1.82 3jxcR1 LYS 18 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 3jxcR1 LYS 18 HG3 0.01 0.16 -0.29 -0.04 1.46 1.30 3jxcR1 LYS 18 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 3jxcR1 LYS 18 HD3 0.00 -0.09 0.02 -0.04 1.68 1.57 3jxcR1 LYS 18 HE2 0.00 0.09 0.01 -0.04 2.99 3.05 3jxcR1 LYS 18 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 3jxcR1 ILE 19 H 0.02 0.28 -0.13 -0.55 8.25 7.86 3jxcR1 ILE 19 HA 0.01 0.20 0.95 -0.75 4.18 4.58 3jxcR1 ILE 19 HB 0.01 -0.17 0.06 -0.04 1.89 1.75 3jxcR1 ILE 19 HG12 0.02 0.10 -0.01 -0.04 1.49 1.56 3jxcR1 ILE 19 HG13 0.02 -0.04 -0.27 -0.04 1.21 0.88 3jxcR1 ILE 19 HG23 0.01 0.06 -0.16 -0.04 0.93 0.80 3jxcR1 ILE 19 HD13 0.02 -0.00 -0.13 -0.04 0.88 0.73 3jxcR1 ARG 20 H 0.00 0.08 0.15 -0.55 8.46 8.14 3jxcR1 ARG 20 HA 0.00 0.22 0.53 -0.75 4.34 4.33 3jxcR1 ARG 20 HB2 -0.00 0.01 0.17 -0.04 1.90 2.03 3jxcR1 ARG 20 HB3 -0.01 -0.20 0.11 -0.04 1.80 1.66 3jxcR1 ARG 20 HG2 -0.00 0.02 0.05 -0.04 1.67 1.70 3jxcR1 ARG 20 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 3jxcR1 ARG 20 HD2 0.00 0.09 -0.19 -0.04 3.22 3.08 3jxcR1 ARG 20 HD3 0.00 0.01 -0.01 -0.04 3.22 3.18 3jxcR1 GLN 21 H -0.01 0.21 0.16 -0.55 8.47 8.29 3jxcR1 GLN 21 HA -0.01 0.16 0.43 -0.75 4.36 4.19 3jxcR1 GLN 21 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.17 3jxcR1 GLN 21 HB3 -0.05 0.03 0.07 -0.04 2.02 2.02 3jxcR1 GLN 21 HG2 -0.01 0.07 -0.02 -0.04 2.40 2.40 3jxcR1 GLN 21 HG3 -0.01 0.03 0.08 -0.04 2.39 2.45 3jxcR1 GLN 21 HE21 -0.02 0.02 0.01 -0.04 6.97 6.94 3jxcR1 GLN 21 HE22 -0.00 0.06 -0.05 -0.04 7.69 7.66 3jxcR1 ALA 22 H -0.02 0.11 -0.13 -0.55 8.40 7.82 3jxcR1 ALA 22 HA -0.04 -0.02 0.43 -0.75 4.34 3.96 3jxcR1 ALA 22 HB3 -0.02 0.03 0.07 -0.04 1.41 1.45 3jxcR1 ALA 23 H -0.01 0.04 -0.27 -0.55 8.40 7.62 3jxcR1 ALA 23 HA -0.00 0.07 0.42 -0.75 4.34 4.08 3jxcR1 ALA 23 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 3jxcR1 LEU 24 H 0.01 0.44 -0.21 -0.55 8.37 8.06 3jxcR1 LEU 24 HA 0.03 0.10 0.43 -0.75 4.35 4.16 3jxcR1 LEU 24 HB2 0.03 0.06 0.00 -0.04 1.64 1.70 3jxcR1 LEU 24 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 3jxcR1 LEU 24 HG 0.10 -0.06 -0.24 -0.04 1.64 1.40 3jxcR1 LEU 24 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 3jxcR1 LEU 24 HD23 0.11 -0.00 -0.08 -0.04 0.89 0.87 3jxcR1 GLY 25 H -0.02 0.65 -0.09 -0.55 8.43 8.42 3jxcR1 GLY 25 HA2 -0.04 -0.07 0.29 -0.51 4.01 3.69 3jxcR1 GLY 25 HA3 -0.06 -0.00 0.11 -0.51 4.01 3.55 3jxcR1 LYS 26 H -0.01 0.56 -0.17 -0.55 8.42 8.25 3jxcR1 LYS 26 HA 0.00 -0.02 0.43 -0.75 4.32 3.98 3jxcR1 LYS 26 HB2 -0.00 -0.01 0.13 -0.04 1.87 1.94 3jxcR1 LYS 26 HB3 0.00 0.13 0.10 -0.04 1.79 1.99 3jxcR1 LYS 26 HG2 0.01 0.04 -0.09 -0.04 1.46 1.37 3jxcR1 LYS 26 HG3 0.00 -0.06 0.04 -0.04 1.46 1.40 3jxcR1 LYS 26 HD2 -0.00 -0.05 -0.01 -0.04 1.69 1.58 3jxcR1 LYS 26 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 3jxcR1 LYS 26 HE2 0.00 0.03 -0.02 -0.04 2.99 2.95 3jxcR1 LYS 26 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.91 3jxcR1 MET 27 H 0.02 0.40 -0.19 -0.55 8.47 8.16 3jxcR1 MET 27 HA 0.02 0.01 0.47 -0.75 4.52 4.27 3jxcR1 MET 27 HB2 0.04 0.13 0.17 -0.04 2.15 2.45 3jxcR1 MET 27 HB3 0.03 -0.03 0.05 -0.04 2.03 2.04 3jxcR1 MET 27 HG2 0.02 -0.05 0.05 -0.04 2.63 2.61 3jxcR1 MET 27 HG3 0.02 0.15 0.11 -0.04 2.56 2.80 3jxcR1 MET 27 HE3 0.02 0.01 0.06 -0.04 2.10 2.15 3jxcR1 VAL 28 H 0.05 0.36 -0.23 -0.55 8.24 7.88 3jxcR1 VAL 28 HA 0.08 0.09 0.44 -0.75 4.13 3.99 3jxcR1 VAL 28 HB 0.13 -0.00 0.04 -0.04 2.12 2.25 3jxcR1 VAL 28 HG13 0.32 -0.05 -0.16 -0.04 0.97 1.05 3jxcR1 VAL 28 HG23 0.16 0.03 -0.16 -0.04 0.95 0.94 3jxcR1 GLY 29 H 0.04 0.55 -0.00 -0.55 8.43 8.47 3jxcR1 GLY 29 HA2 0.02 0.03 0.27 -0.51 4.01 3.83 3jxcR1 GLY 29 HA3 0.05 0.10 0.76 -0.51 4.01 4.41 3jxcR1 VAL 30 H 0.00 0.52 0.18 -0.55 8.24 8.39 3jxcR1 VAL 30 HA -0.02 0.17 0.80 -0.75 4.13 4.33 3jxcR1 VAL 30 HB -0.17 -0.15 0.08 -0.04 2.12 1.84 3jxcR1 VAL 30 HG13 0.17 0.02 -0.25 -0.04 0.97 0.87 3jxcR1 VAL 30 HG23 -0.30 0.03 -0.18 -0.04 0.95 0.47 3jxcR1 SER 31 H -0.11 0.10 0.13 -0.55 8.46 8.03 3jxcR1 SER 31 HA -0.07 0.21 0.49 -0.75 4.49 4.36 3jxcR1 SER 31 HB2 -0.08 -0.06 0.13 -0.04 3.95 3.90 3jxcR1 SER 31 HB3 -0.07 0.17 0.11 -0.04 3.93 4.10 3jxcR1 ASN 32 H -0.08 0.23 0.16 -0.55 8.53 8.30 3jxcR1 ASN 32 HA -0.11 0.17 0.33 -0.75 4.76 4.39 3jxcR1 ASN 32 HB2 -0.06 -0.03 -0.04 -0.04 2.88 2.71 3jxcR1 ASN 32 HB3 -0.05 0.02 0.09 -0.04 2.79 2.81 3jxcR1 ASN 32 HD21 -0.04 0.07 -0.05 -0.04 7.03 6.97 3jxcR1 ASN 32 HD22 -0.04 -0.00 -0.09 -0.04 7.74 7.56 3jxcR1 VAL 33 H -0.11 0.08 -0.23 -0.55 8.24 7.44 3jxcR1 VAL 33 HA -0.11 0.12 0.40 -0.75 4.13 3.78 3jxcR1 VAL 33 HB -0.10 -0.04 0.02 -0.04 2.12 1.97 3jxcR1 VAL 33 HG13 -0.08 0.03 -0.14 -0.04 0.97 0.74 3jxcR1 VAL 33 HG23 -0.06 0.02 0.01 -0.04 0.95 0.88 3jxcR1 ALA 34 H -0.26 0.09 -0.28 -0.55 8.40 7.41 3jxcR1 ALA 34 HA -0.43 0.08 0.42 -0.75 4.34 3.66 3jxcR1 ALA 34 HB3 -0.59 0.04 0.02 -0.04 1.41 0.85 3jxcR1 ILE 35 H -0.46 0.34 -0.27 -0.55 8.25 7.30 3jxcR1 ILE 35 HA -0.50 0.06 0.34 -0.75 4.18 3.33 3jxcR1 ILE 35 HB -0.15 0.06 0.13 -0.04 1.89 1.89 3jxcR1 ILE 35 HG12 -0.27 0.10 -0.03 -0.04 1.49 1.25 3jxcR1 ILE 35 HG13 -0.08 0.08 0.01 -0.04 1.21 1.18 3jxcR1 ILE 35 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.79 3jxcR1 ILE 35 HD13 -0.14 0.01 -0.17 -0.04 0.88 0.53 3jxcR1 SER 36 H -0.17 0.50 -0.13 -0.55 8.46 8.12 3jxcR1 SER 36 HA -0.04 0.02 0.46 -0.75 4.49 4.18 3jxcR1 SER 36 HB2 -0.06 -0.04 0.10 -0.04 3.95 3.91 3jxcR1 SER 36 HB3 -0.09 0.10 0.15 -0.04 3.93 4.06 3jxcR1 GLN 37 H -0.17 0.57 -0.14 -0.55 8.47 8.18 3jxcR1 GLN 37 HA -0.00 0.03 0.43 -0.75 4.36 4.06 3jxcR1 GLN 37 HB2 -0.16 0.08 0.08 -0.04 2.15 2.10 3jxcR1 GLN 37 HB3 0.03 -0.07 -0.07 -0.04 2.02 1.87 3jxcR1 GLN 37 HG2 -0.02 -0.00 -0.03 -0.04 2.40 2.30 3jxcR1 GLN 37 HG3 -0.08 0.06 0.02 -0.04 2.39 2.36 3jxcR1 GLN 37 HE21 -0.04 -0.03 -0.09 -0.04 6.97 6.77 3jxcR1 GLN 37 HE22 -0.03 0.02 -0.07 -0.04 7.69 7.57 3jxcR1 TRP 38 H -0.15 0.61 -0.16 -0.55 7.97 7.72 3jxcR1 TRP 38 HA -0.00 0.26 0.57 -0.75 4.62 4.69 3jxcR1 TRP 38 HB2 0.00 0.07 0.10 -0.04 3.23 3.36 3jxcR1 TRP 38 HB3 -0.00 -0.03 -0.01 -0.04 3.23 3.14 3jxcR1 TRP 38 HD1 -0.00 0.00 -0.49 -0.04 7.22 6.69 3jxcR1 TRP 38 HE1 -0.00 -0.03 -0.30 -0.04 10.20 9.83 3jxcR1 TRP 38 HE3 0.00 0.04 -0.09 -0.04 7.59 7.51 3jxcR1 TRP 38 HZ2 0.00 -0.08 -0.09 -0.04 7.44 7.23 3jxcR1 TRP 38 HZ3 0.01 0.05 -0.12 -0.04 7.13 7.02 3jxcR1 TRP 38 HH2 0.00 0.03 -0.13 -0.04 7.19 7.05 3jxcR1 GLU 39 H 0.14 0.61 -0.01 -0.55 8.60 8.81 3jxcR1 GLU 39 HA 0.10 0.08 0.59 -0.75 4.29 4.32 3jxcR1 GLU 39 HB2 0.04 0.03 0.14 -0.04 2.09 2.26 3jxcR1 GLU 39 HB3 0.05 -0.02 0.04 -0.04 1.99 2.02 3jxcR1 GLU 39 HG2 0.10 -0.04 0.00 -0.04 2.34 2.36 3jxcR1 GLU 39 HG3 0.11 0.20 0.06 -0.04 2.34 2.67 3jxcR1 ARG 40 H 0.06 0.50 -0.19 -0.55 8.46 8.27 3jxcR1 ARG 40 HA 0.03 0.13 0.67 -0.75 4.34 4.42 3jxcR1 ARG 40 HB2 0.02 0.01 0.11 -0.04 1.90 2.00 3jxcR1 ARG 40 HB3 0.02 -0.02 0.14 -0.04 1.80 1.90 3jxcR1 ARG 40 HG2 0.02 -0.00 -0.02 -0.04 1.67 1.62 3jxcR1 ARG 40 HG3 0.02 0.06 0.01 -0.04 1.67 1.71 3jxcR1 ARG 40 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.17 3jxcR1 ARG 40 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 3jxcR1 SER 41 H 0.09 0.34 -0.63 -0.55 8.46 7.71 3jxcR1 SER 41 HA 0.07 0.13 0.34 -0.75 4.49 4.28 3jxcR1 SER 41 HB2 0.03 0.18 -0.06 -0.04 3.95 4.05 3jxcR1 SER 41 HB3 0.02 -0.02 0.21 -0.04 3.93 4.10 3jxcR1 GLU 42 H 0.07 0.29 -0.22 -0.55 8.60 8.20 3jxcR1 GLU 42 HA 0.04 0.09 0.57 -0.75 4.29 4.24 3jxcR1 GLU 42 HB2 0.03 0.01 0.04 -0.04 2.09 2.12 3jxcR1 GLU 42 HB3 0.05 -0.04 0.13 -0.04 1.99 2.08 3jxcR1 GLU 42 HG2 0.03 -0.04 -0.19 -0.04 2.34 2.10 3jxcR1 GLU 42 HG3 0.02 0.02 0.05 -0.04 2.34 2.40 3jxcR1 THR 43 H 0.15 0.36 -0.08 -0.55 8.28 8.16 3jxcR1 THR 43 HA 0.09 0.18 0.54 -0.75 4.39 4.45 3jxcR1 THR 43 HB 0.18 0.02 0.02 -0.04 4.32 4.50 3jxcR1 THR 43 HG23 0.08 -0.01 -0.21 -0.04 1.22 1.04 3jxcR1 GLU 44 H 0.07 0.19 0.09 -0.55 8.60 8.40 3jxcR1 GLU 44 HA -0.13 0.20 0.80 -0.75 4.29 4.40 3jxcR1 GLU 44 HB2 -0.06 -0.04 0.01 -0.04 2.09 1.97 3jxcR1 GLU 44 HB3 -0.15 0.08 0.05 -0.04 1.99 1.93 3jxcR1 GLU 44 HG2 -0.04 0.06 -0.07 -0.04 2.34 2.25 3jxcR1 GLU 44 HG3 -0.01 -0.05 -0.31 -0.04 2.34 1.93 3jxcR1 PRO 45 HA -0.29 -0.02 0.46 -0.51 4.44 4.07 3jxcR1 PRO 45 HB2 -0.65 0.03 -0.18 -0.04 2.28 1.44 3jxcR1 PRO 45 HB3 -2.26 0.01 -0.07 -0.04 2.02 -0.34 3jxcR1 PRO 45 HG2 -0.55 0.04 0.03 -0.04 2.03 1.51 3jxcR1 PRO 45 HG3 -1.10 0.07 -0.02 -0.04 2.03 0.94 3jxcR1 PRO 45 HD2 -0.46 0.13 0.18 -0.04 3.68 3.48 3jxcR1 PRO 45 HD3 -1.19 0.14 0.08 -0.04 3.65 2.64 3jxcR1 ASN 46 H 0.00 0.04 0.14 -0.55 8.53 8.17 3jxcR1 ASN 46 HA -0.04 0.23 0.57 -0.75 4.76 4.77 3jxcR1 ASN 46 HB2 0.01 -0.01 0.19 -0.04 2.88 3.03 3jxcR1 ASN 46 HB3 0.04 0.11 0.14 -0.04 2.79 3.04 3jxcR1 ASN 46 HD21 0.06 0.05 0.02 -0.04 7.03 7.13 3jxcR1 ASN 46 HD22 0.06 0.08 0.05 -0.04 7.74 7.89 3jxcR1 GLY 47 H -0.02 0.17 0.15 -0.55 8.43 8.18 3jxcR1 GLY 47 HA2 -0.05 0.15 0.32 -0.51 4.01 3.91 3jxcR1 GLY 47 HA3 -0.03 0.09 0.36 -0.51 4.01 3.92 3jxcR1 GLU 48 H -0.00 0.11 0.02 -0.55 8.60 8.17 3jxcR1 GLU 48 HA -0.00 0.11 0.44 -0.75 4.29 4.08 3jxcR1 GLU 48 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 3jxcR1 GLU 48 HB3 0.02 -0.06 0.07 -0.04 1.99 1.99 3jxcR1 GLU 48 HG2 0.03 0.06 -0.19 -0.04 2.34 2.20 3jxcR1 GLU 48 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 3jxcR1 ASN 49 H 0.00 -0.01 -0.43 -0.55 8.53 7.54 3jxcR1 ASN 49 HA 0.07 0.18 0.35 -0.75 4.76 4.61 3jxcR1 ASN 49 HB2 0.01 -0.11 0.03 -0.04 2.88 2.77 3jxcR1 ASN 49 HB3 0.25 0.04 -0.04 -0.04 2.79 2.99 3jxcR1 ASN 49 HD21 0.18 0.07 -0.03 -0.04 7.03 7.21 3jxcR1 ASN 49 HD22 0.34 -0.08 0.00 -0.04 7.74 7.96 3jxcR1 LEU 50 H -0.14 0.63 -0.22 -0.55 8.37 8.10 3jxcR1 LEU 50 HA -0.29 0.02 0.42 -0.75 4.35 3.75 3jxcR1 LEU 50 HB2 -0.23 0.10 -0.02 -0.04 1.64 1.45 3jxcR1 LEU 50 HB3 -0.12 0.07 0.10 -0.04 1.64 1.65 3jxcR1 LEU 50 HG -0.09 -0.06 -0.22 -0.04 1.64 1.23 3jxcR1 LEU 50 HD13 -0.18 -0.00 0.03 -0.04 0.93 0.74 3jxcR1 LEU 50 HD23 -0.10 0.01 -0.05 -0.04 0.89 0.71 3jxcR1 LEU 51 H -0.05 0.48 -0.12 -0.55 8.37 8.12 3jxcR1 LEU 51 HA -0.03 0.00 0.50 -0.75 4.35 4.07 3jxcR1 LEU 51 HB2 -0.02 0.11 0.18 -0.04 1.64 1.87 3jxcR1 LEU 51 HB3 -0.01 0.01 0.01 -0.04 1.64 1.61 3jxcR1 LEU 51 HG -0.01 -0.01 0.03 -0.04 1.64 1.60 3jxcR1 LEU 51 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 3jxcR1 LEU 51 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 3jxcR1 ALA 52 H 0.00 0.49 -0.07 -0.55 8.40 8.27 3jxcR1 ALA 52 HA 0.02 0.02 0.46 -0.75 4.34 4.10 3jxcR1 ALA 52 HB3 0.05 0.01 0.16 -0.04 1.41 1.60 3jxcR1 LEU 53 H 0.00 0.63 -0.16 -0.55 8.37 8.30 3jxcR1 LEU 53 HA 0.10 0.01 0.41 -0.75 4.35 4.12 3jxcR1 LEU 53 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 3jxcR1 LEU 53 HB3 -0.11 0.11 0.16 -0.04 1.64 1.75 3jxcR1 LEU 53 HG 0.03 0.01 -0.27 -0.04 1.64 1.37 3jxcR1 LEU 53 HD13 0.26 -0.02 -0.06 -0.04 0.93 1.08 3jxcR1 LEU 53 HD23 -0.19 -0.02 -0.07 -0.04 0.89 0.57 3jxcR1 SER 54 H -0.02 0.64 -0.10 -0.55 8.46 8.43 3jxcR1 SER 54 HA 0.02 -0.04 0.25 -0.75 4.49 3.97 3jxcR1 SER 54 HB2 0.02 -0.00 -0.32 -0.04 3.95 3.60 3jxcR1 SER 54 HB3 -0.02 0.00 -0.00 -0.04 3.93 3.87 3jxcR1 LYS 55 H 0.01 0.45 -0.22 -0.55 8.42 8.11 3jxcR1 LYS 55 HA 0.01 0.01 0.47 -0.75 4.32 4.05 3jxcR1 LYS 55 HB2 0.02 0.13 0.19 -0.04 1.87 2.16 3jxcR1 LYS 55 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 3jxcR1 LYS 55 HG2 0.01 -0.05 0.04 -0.04 1.46 1.42 3jxcR1 LYS 55 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 3jxcR1 LYS 55 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 3jxcR1 LYS 55 HD3 0.01 -0.02 0.00 -0.04 1.68 1.63 3jxcR1 LYS 55 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 3jxcR1 LYS 55 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.92 3jxcR1 ALA 56 H 0.03 0.60 -0.01 -0.55 8.40 8.48 3jxcR1 ALA 56 HA 0.03 0.00 0.46 -0.75 4.34 4.08 3jxcR1 ALA 56 HB3 0.05 -0.00 0.05 -0.04 1.41 1.47 3jxcR1 LEU 57 H 0.04 0.49 -0.36 -0.55 8.37 7.99 3jxcR1 LEU 57 HA 0.03 0.13 0.63 -0.75 4.35 4.38 3jxcR1 LEU 57 HB2 0.05 0.02 -0.03 -0.04 1.64 1.64 3jxcR1 LEU 57 HB3 0.05 -0.07 0.05 -0.04 1.64 1.63 3jxcR1 LEU 57 HG 0.07 0.05 -0.10 -0.04 1.64 1.63 3jxcR1 LEU 57 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.87 3jxcR1 LEU 57 HD23 0.06 -0.02 -0.22 -0.04 0.89 0.67 3jxcR1 GLN 58 H 0.02 0.37 -0.45 -0.55 8.47 7.87 3jxcR1 GLN 58 HA 0.00 0.02 0.34 -0.75 4.36 3.97 3jxcR1 GLN 58 HB2 -0.01 0.14 -0.12 -0.04 2.15 2.13 3jxcR1 GLN 58 HB3 -0.01 -0.11 0.20 -0.04 2.02 2.06 3jxcR1 GLN 58 HG2 0.00 -0.06 0.03 -0.04 2.40 2.32 3jxcR1 GLN 58 HG3 0.01 0.15 -0.13 -0.04 2.39 2.38 3jxcR1 GLN 58 HE21 0.00 -0.05 -0.01 -0.04 6.97 6.88 3jxcR1 GLN 58 HE22 0.01 0.07 -0.01 -0.04 7.69 7.72 3jxcR1 CYS 59 H 0.01 0.63 0.01 -0.55 8.50 8.60 3jxcR1 CYS 59 HA -0.04 0.10 0.59 -0.75 4.58 4.48 3jxcR1 CYS 59 HB2 -0.04 -0.22 0.14 -0.04 2.97 2.81 3jxcR1 CYS 59 HB3 -0.07 0.18 -0.14 -0.04 2.97 2.90 3jxcR1 SER 60 H 0.04 0.07 0.14 -0.55 8.46 8.16 3jxcR1 SER 60 HA 0.02 0.26 0.64 -0.75 4.49 4.65 3jxcR1 SER 60 HB2 0.02 0.05 0.12 -0.04 3.95 4.10 3jxcR1 SER 60 HB3 0.02 0.10 0.09 -0.04 3.93 4.09 3jxcR1 PRO 61 HA -0.02 0.13 0.45 -0.51 4.44 4.50 3jxcR1 PRO 61 HB2 -0.02 0.03 -0.03 -0.04 2.28 2.21 3jxcR1 PRO 61 HB3 -0.04 0.05 -0.00 -0.04 2.02 1.99 3jxcR1 PRO 61 HG2 -0.01 0.05 0.07 -0.04 2.03 2.10 3jxcR1 PRO 61 HG3 -0.02 0.10 0.06 -0.04 2.03 2.14 3jxcR1 PRO 61 HD2 0.01 0.05 0.22 -0.04 3.68 3.92 3jxcR1 PRO 61 HD3 0.00 0.26 0.24 -0.04 3.65 4.11 3jxcR1 ASP 62 H 0.01 0.13 -0.15 -0.55 8.40 7.84 3jxcR1 ASP 62 HA -0.02 0.10 0.43 -0.75 4.63 4.39 3jxcR1 ASP 62 HB2 0.02 -0.08 0.02 -0.04 2.71 2.64 3jxcR1 ASP 62 HB3 0.01 0.19 -0.10 -0.04 2.70 2.76 3jxcR1 TYR 63 H 0.13 0.05 -0.31 -0.55 8.29 7.61 3jxcR1 TYR 63 HA -0.01 0.02 0.38 -0.75 4.56 4.18 3jxcR1 TYR 63 HB2 -0.01 -0.06 0.13 -0.04 3.06 3.07 3jxcR1 TYR 63 HB3 -0.01 0.16 0.12 -0.04 2.98 3.22 3jxcR1 TYR 63 HD2 -0.01 -0.07 -0.02 -0.04 7.15 7.01 3jxcR1 TYR 63 HE2 -0.00 0.07 -0.05 -0.04 6.85 6.84 3jxcR1 LEU 64 H 0.05 0.34 -0.21 -0.55 8.37 8.01 3jxcR1 LEU 64 HA -0.23 0.03 0.37 -0.75 4.35 3.77 3jxcR1 LEU 64 HB2 -0.06 0.07 0.11 -0.04 1.64 1.72 3jxcR1 LEU 64 HB3 -0.08 -0.03 -0.02 -0.04 1.64 1.48 3jxcR1 LEU 64 HG 0.11 0.04 -0.06 -0.04 1.64 1.70 3jxcR1 LEU 64 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 3jxcR1 LEU 64 HD23 0.09 -0.00 -0.16 -0.04 0.89 0.77 3jxcR1 LEU 65 H -0.08 0.44 -0.17 -0.55 8.37 8.01 3jxcR1 LEU 65 HA -0.10 -0.03 0.29 -0.75 4.35 3.76 3jxcR1 LEU 65 HB2 -0.06 0.02 0.14 -0.04 1.64 1.70 3jxcR1 LEU 65 HB3 -0.06 -0.01 -0.05 -0.04 1.64 1.49 3jxcR1 LEU 65 HG -0.09 0.01 0.01 -0.04 1.64 1.53 3jxcR1 LEU 65 HD13 -0.05 -0.03 -0.10 -0.04 0.93 0.70 3jxcR1 LEU 65 HD23 -0.09 -0.01 -0.01 -0.04 0.89 0.75 3jxcR1 LYS 66 H -0.10 0.57 -0.10 -0.55 8.42 8.23 3jxcR1 LYS 66 HA -0.08 0.18 0.96 -0.75 4.32 4.63 3jxcR1 LYS 66 HB2 -0.04 0.06 0.01 -0.04 1.87 1.86 3jxcR1 LYS 66 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.65 3jxcR1 LYS 66 HG2 -0.05 -0.20 -0.13 -0.04 1.46 1.04 3jxcR1 LYS 66 HG3 -0.03 0.23 -0.06 -0.04 1.46 1.56 3jxcR1 LYS 66 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.54 3jxcR1 LYS 66 HD3 -0.02 -0.11 -0.05 -0.04 1.68 1.46 3jxcR1 LYS 66 HE2 -0.01 0.07 -0.05 -0.04 2.99 2.95 3jxcR1 LYS 66 HE3 -0.01 -0.07 -0.04 -0.04 2.99 2.83 3jxcR1 GLY 67 H -0.27 0.43 -0.06 -0.55 8.43 7.98 3jxcR1 GLY 67 HA2 -0.56 -0.04 0.42 -0.51 4.01 3.32 3jxcR1 GLY 67 HA3 -0.14 0.06 0.62 -0.51 4.01 4.04 3jxcR1 ASP 68 H 0.47 0.01 0.08 -0.55 8.40 8.41 3jxcR1 ASP 68 HA 0.28 -0.02 0.15 -0.75 4.63 4.28 3jxcR1 ASP 68 HB2 0.07 0.28 0.10 -0.04 2.71 3.12 3jxcR1 ASP 68 HB3 0.08 -0.03 0.04 -0.04 2.70 2.75