============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 1.925 -3.444 -17.541 -99.200 -91.000 PHE 18 1.000 9.499 -4.793 -27.314 -99.200 -91.000 PHE 30 1.000 9.519 -0.269 -15.878 -99.200 -91.000 TRP 32 1.040 13.192 -6.370 -15.924 -99.200 -91.000 TRP6 32 1.020 12.343 -7.395 -17.872 -99.200 -91.000 TRP 54 1.040 7.238 3.626 -21.893 -99.200 -91.000 TRP6 54 1.020 8.341 1.600 -21.397 -99.200 -91.000 PHE 55 1.000 6.916 -2.988 -19.608 -99.200 -91.000 PHE 66 1.000 0.188 -5.986 -21.851 -99.200 -91.000 TYR 69 0.840 -2.180 -10.441 -12.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjfA16 GLY 1 H 0.01 0.00 0.16 -0.55 8.43 8.05 2gjfA16 GLY 1 HA2 0.01 -0.03 0.16 -0.51 4.01 3.65 2gjfA16 GLY 1 HA3 0.01 -0.03 0.13 -0.51 4.01 3.61 2gjfA16 SER 2 H 0.02 0.16 0.08 -0.55 8.46 8.17 2gjfA16 SER 2 HA 0.02 0.13 1.02 -0.75 4.49 4.91 2gjfA16 SER 2 HB2 0.02 0.00 0.07 -0.04 3.95 3.99 2gjfA16 SER 2 HB3 0.02 -0.02 0.19 -0.04 3.93 4.08 2gjfA16 LYS 3 H 0.03 0.15 0.18 -0.55 8.42 8.21 2gjfA16 LYS 3 HA 0.03 0.15 0.94 -0.75 4.32 4.69 2gjfA16 LYS 3 HB2 0.02 -0.01 -0.01 -0.04 1.87 1.83 2gjfA16 LYS 3 HB3 0.02 0.07 0.02 -0.04 1.79 1.86 2gjfA16 LYS 3 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.38 2gjfA16 LYS 3 HG3 0.02 -0.06 -0.31 -0.04 1.46 1.07 2gjfA16 LYS 3 HD2 0.02 0.00 -0.09 -0.04 1.69 1.58 2gjfA16 LYS 3 HD3 0.02 0.04 -0.09 -0.04 1.68 1.61 2gjfA16 LYS 3 HE2 0.02 0.00 -0.07 -0.04 2.99 2.90 2gjfA16 LYS 3 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.83 2gjfA16 THR 4 H 0.04 0.31 0.22 -0.55 8.28 8.30 2gjfA16 THR 4 HA 0.08 0.38 1.15 -0.75 4.39 5.25 2gjfA16 THR 4 HB 0.12 0.04 -0.01 -0.04 4.32 4.43 2gjfA16 THR 4 HG23 0.22 0.03 -0.01 -0.04 1.22 1.41 2gjfA16 ILE 5 H 0.11 0.59 0.30 -0.55 8.25 8.71 2gjfA16 ILE 5 HA 0.03 0.16 1.05 -0.75 4.18 4.66 2gjfA16 ILE 5 HB 0.09 -0.05 0.12 -0.04 1.89 2.01 2gjfA16 ILE 5 HG12 -0.01 0.03 -0.12 -0.04 1.49 1.35 2gjfA16 ILE 5 HG13 0.03 -0.08 -0.37 -0.04 1.21 0.75 2gjfA16 ILE 5 HG23 -0.03 0.01 -0.21 -0.04 0.93 0.66 2gjfA16 ILE 5 HD13 -0.02 -0.00 -0.13 -0.04 0.88 0.70 2gjfA16 PHE 6 H 0.02 0.79 0.38 -0.55 8.34 8.98 2gjfA16 PHE 6 HA -0.11 0.22 1.00 -0.75 4.62 4.98 2gjfA16 PHE 6 HB2 -0.56 0.08 0.19 -0.04 3.15 2.82 2gjfA16 PHE 6 HB3 -0.75 -0.01 -0.02 -0.04 3.06 2.24 2gjfA16 PHE 6 HD2 -0.58 -0.02 -0.27 -0.04 7.28 6.38 2gjfA16 PHE 6 HE2 -0.36 -0.01 -0.21 -0.04 7.38 6.76 2gjfA16 PHE 6 HZ -0.01 -0.02 -0.09 -0.04 7.32 7.16 2gjfA16 VAL 7 H -0.04 0.65 0.31 -0.55 8.24 8.61 2gjfA16 VAL 7 HA -0.04 0.31 1.12 -0.75 4.13 4.77 2gjfA16 VAL 7 HB 0.04 0.03 -0.11 -0.04 2.12 2.03 2gjfA16 VAL 7 HG13 -0.02 -0.03 -0.18 -0.04 0.97 0.69 2gjfA16 VAL 7 HG23 0.19 -0.04 0.14 -0.04 0.95 1.20 2gjfA16 ILE 8 H -0.02 0.62 0.31 -0.55 8.25 8.60 2gjfA16 ILE 8 HA 0.13 0.17 0.92 -0.75 4.18 4.64 2gjfA16 ILE 8 HB 0.09 0.01 0.05 -0.04 1.89 2.00 2gjfA16 ILE 8 HG12 -0.00 -0.00 -0.13 -0.04 1.49 1.32 2gjfA16 ILE 8 HG13 -0.05 -0.09 -0.37 -0.04 1.21 0.66 2gjfA16 ILE 8 HG23 0.17 -0.00 -0.22 -0.04 0.93 0.84 2gjfA16 ILE 8 HD13 -0.28 0.01 -0.10 -0.04 0.88 0.47 2gjfA16 VAL 9 H 0.10 0.52 0.15 -0.55 8.24 8.46 2gjfA16 VAL 9 HA 0.08 0.29 0.93 -0.75 4.13 4.66 2gjfA16 VAL 9 HB 0.04 0.02 0.12 -0.04 2.12 2.25 2gjfA16 VAL 9 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 2gjfA16 VAL 9 HG23 0.04 0.01 -0.33 -0.04 0.95 0.63 2gjfA16 PRO 10 HA 0.08 0.02 0.45 -0.51 4.44 4.49 2gjfA16 PRO 10 HB2 0.08 -0.07 0.00 -0.04 2.28 2.26 2gjfA16 PRO 10 HB3 0.12 0.04 -0.18 -0.04 2.02 1.96 2gjfA16 PRO 10 HG2 0.08 -0.25 0.20 -0.04 2.03 2.02 2gjfA16 PRO 10 HG3 0.12 0.10 -0.03 -0.04 2.03 2.18 2gjfA16 PRO 10 HD2 0.09 0.47 0.26 -0.04 3.68 4.46 2gjfA16 PRO 10 HD3 0.13 0.15 -0.05 -0.04 3.65 3.84 2gjfA16 THR 11 H 0.05 0.10 0.22 -0.55 8.28 8.10 2gjfA16 THR 11 HA 0.03 0.25 0.88 -0.75 4.39 4.80 2gjfA16 THR 11 HB 0.02 0.02 0.19 -0.04 4.32 4.51 2gjfA16 THR 11 HG23 0.02 0.05 -0.13 -0.04 1.22 1.13 2gjfA16 ASN 12 H 0.05 0.11 0.02 -0.55 8.53 8.17 2gjfA16 ASN 12 HA 0.03 0.19 0.38 -0.75 4.76 4.60 2gjfA16 ASN 12 HB2 0.02 -0.10 0.19 -0.04 2.88 2.96 2gjfA16 ASN 12 HB3 0.02 0.38 0.15 -0.04 2.79 3.30 2gjfA16 ASN 12 HD21 0.02 0.23 -0.23 -0.04 7.03 7.00 2gjfA16 ASN 12 HD22 0.01 0.09 -0.07 -0.04 7.74 7.73 2gjfA16 GLU 13 H 0.03 0.26 0.16 -0.55 8.60 8.50 2gjfA16 GLU 13 HA 0.04 0.13 0.41 -0.75 4.29 4.12 2gjfA16 GLU 13 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 2gjfA16 GLU 13 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 2gjfA16 GLU 13 HG2 0.02 0.08 0.06 -0.04 2.34 2.46 2gjfA16 GLU 13 HG3 0.03 0.00 0.08 -0.04 2.34 2.41 2gjfA16 GLU 14 H 0.04 0.08 -0.18 -0.55 8.60 8.00 2gjfA16 GLU 14 HA 0.07 0.12 0.35 -0.75 4.29 4.07 2gjfA16 GLU 14 HB2 0.03 -0.00 0.09 -0.04 2.09 2.16 2gjfA16 GLU 14 HB3 0.02 0.01 0.01 -0.04 1.99 1.98 2gjfA16 GLU 14 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 2gjfA16 GLU 14 HG3 0.03 0.01 0.02 -0.04 2.34 2.35 2gjfA16 GLN 15 H 0.06 0.05 -0.21 -0.55 8.47 7.82 2gjfA16 GLN 15 HA 0.12 0.12 0.37 -0.75 4.36 4.21 2gjfA16 GLN 15 HB2 0.06 -0.13 0.19 -0.04 2.15 2.23 2gjfA16 GLN 15 HB3 0.11 0.03 0.02 -0.04 2.02 2.14 2gjfA16 GLN 15 HG2 0.06 0.07 0.06 -0.04 2.40 2.55 2gjfA16 GLN 15 HG3 0.06 0.06 -0.00 -0.04 2.39 2.46 2gjfA16 GLN 15 HE21 0.00 0.04 -0.13 -0.04 6.97 6.84 2gjfA16 GLN 15 HE22 -0.02 0.10 -0.12 -0.04 7.69 7.62 2gjfA16 VAL 16 H 0.09 0.45 -0.11 -0.55 8.24 8.13 2gjfA16 VAL 16 HA 0.13 0.04 0.31 -0.75 4.13 3.85 2gjfA16 VAL 16 HB 0.07 0.00 0.13 -0.04 2.12 2.28 2gjfA16 VAL 16 HG13 0.06 0.05 -0.26 -0.04 0.97 0.77 2gjfA16 VAL 16 HG23 0.07 0.04 -0.12 -0.04 0.95 0.90 2gjfA16 ALA 17 H 0.09 0.72 -0.06 -0.55 8.40 8.61 2gjfA16 ALA 17 HA 0.05 0.03 0.39 -0.75 4.34 4.06 2gjfA16 ALA 17 HB3 0.07 0.00 0.10 -0.04 1.41 1.54 2gjfA16 PHE 18 H 0.25 0.44 -0.38 -0.55 8.34 8.10 2gjfA16 PHE 18 HA 0.07 0.01 0.47 -0.75 4.62 4.41 2gjfA16 PHE 18 HB2 0.06 0.04 0.10 -0.04 3.15 3.31 2gjfA16 PHE 18 HB3 0.09 0.10 0.20 -0.04 3.06 3.41 2gjfA16 PHE 18 HD2 0.09 0.01 -0.09 -0.04 7.28 7.25 2gjfA16 PHE 18 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.29 2gjfA16 PHE 18 HZ -0.06 0.01 -0.08 -0.04 7.32 7.14 2gjfA16 LEU 19 H 0.29 0.69 0.03 -0.55 8.37 8.84 2gjfA16 LEU 19 HA 0.31 -0.00 0.43 -0.75 4.35 4.34 2gjfA16 LEU 19 HB2 0.26 0.11 0.19 -0.04 1.64 2.16 2gjfA16 LEU 19 HB3 0.44 -0.00 -0.02 -0.04 1.64 2.01 2gjfA16 LEU 19 HG 0.38 -0.02 -0.01 -0.04 1.64 1.95 2gjfA16 LEU 19 HD13 0.44 0.05 -0.04 -0.04 0.93 1.35 2gjfA16 LEU 19 HD23 0.22 -0.01 -0.13 -0.04 0.89 0.93 2gjfA16 GLU 20 H 0.09 0.73 -0.00 -0.55 8.60 8.87 2gjfA16 GLU 20 HA -0.22 0.01 0.47 -0.75 4.29 3.80 2gjfA16 GLU 20 HB2 -0.09 -0.09 0.09 -0.04 2.09 1.96 2gjfA16 GLU 20 HB3 -0.01 0.32 0.20 -0.04 1.99 2.46 2gjfA16 GLU 20 HG2 0.02 0.05 0.19 -0.04 2.34 2.56 2gjfA16 GLU 20 HG3 -0.03 -0.04 -0.22 -0.04 2.34 2.01 2gjfA16 ALA 21 H -0.02 0.35 -0.46 -0.55 8.40 7.72 2gjfA16 ALA 21 HA -0.06 0.01 0.48 -0.75 4.34 4.02 2gjfA16 ALA 21 HB3 -0.06 0.01 0.16 -0.04 1.41 1.48 2gjfA16 LEU 22 H -0.15 0.64 0.01 -0.55 8.37 8.33 2gjfA16 LEU 22 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 2gjfA16 LEU 22 HB2 0.05 -0.08 0.09 -0.04 1.64 1.66 2gjfA16 LEU 22 HB3 -0.33 0.10 0.16 -0.04 1.64 1.53 2gjfA16 LEU 22 HG 0.40 0.26 0.07 -0.04 1.64 2.32 2gjfA16 LEU 22 HD13 0.52 -0.03 -0.25 -0.04 0.93 1.13 2gjfA16 LEU 22 HD23 0.19 -0.01 -0.02 -0.04 0.89 1.01 2gjfA16 ALA 23 H -0.00 0.39 -0.44 -0.55 8.40 7.81 2gjfA16 ALA 23 HA 0.26 -0.03 0.32 -0.75 4.34 4.13 2gjfA16 ALA 23 HB3 -1.09 0.07 0.08 -0.04 1.41 0.42 2gjfA16 LYS 24 H -0.10 0.38 -0.58 -0.55 8.42 7.56 2gjfA16 LYS 24 HA -0.11 0.02 0.39 -0.75 4.32 3.87 2gjfA16 LYS 24 HB2 -0.06 0.13 0.10 -0.04 1.87 2.00 2gjfA16 LYS 24 HB3 -0.07 -0.12 0.08 -0.04 1.79 1.65 2gjfA16 LYS 24 HG2 -0.09 -0.09 0.04 -0.04 1.46 1.28 2gjfA16 LYS 24 HG3 -0.12 0.23 0.13 -0.04 1.46 1.66 2gjfA16 LYS 24 HD2 -0.06 -0.00 0.05 -0.04 1.69 1.64 2gjfA16 LYS 24 HD3 -0.05 0.02 0.10 -0.04 1.68 1.71 2gjfA16 LYS 24 HE2 -0.05 -0.04 0.03 -0.04 2.99 2.89 2gjfA16 LYS 24 HE3 -0.05 -0.02 0.01 -0.04 2.99 2.89 2gjfA16 GLN 25 H -0.03 0.45 -0.33 -0.55 8.47 8.02 2gjfA16 GLN 25 HA -0.07 -0.07 0.44 -0.75 4.36 3.91 2gjfA16 GLN 25 HB2 -0.06 0.17 0.25 -0.04 2.15 2.47 2gjfA16 GLN 25 HB3 -0.13 -0.16 0.09 -0.04 2.02 1.78 2gjfA16 GLN 25 HG2 -0.03 -0.03 0.08 -0.04 2.40 2.37 2gjfA16 GLN 25 HG3 0.00 0.10 0.24 -0.04 2.39 2.69 2gjfA16 GLN 25 HE21 -0.03 0.02 0.04 -0.04 6.97 6.96 2gjfA16 GLN 25 HE22 0.14 -0.02 -0.00 -0.04 7.69 7.77 2gjfA16 ASP 26 H -0.08 0.21 0.37 -0.55 8.40 8.36 2gjfA16 ASP 26 HA -0.07 0.14 0.53 -0.75 4.63 4.47 2gjfA16 ASP 26 HB2 -0.06 -0.04 0.17 -0.04 2.71 2.74 2gjfA16 ASP 26 HB3 -0.06 -0.01 0.11 -0.04 2.70 2.69 2gjfA16 GLU 27 H -0.14 0.04 -0.25 -0.55 8.60 7.71 2gjfA16 GLU 27 HA -0.15 0.12 0.40 -0.75 4.29 3.90 2gjfA16 GLU 27 HB2 -0.18 0.03 0.07 -0.04 2.09 1.97 2gjfA16 GLU 27 HB3 -0.13 -0.02 0.07 -0.04 1.99 1.87 2gjfA16 GLU 27 HG2 -0.18 -0.10 -0.03 -0.04 2.34 1.99 2gjfA16 GLU 27 HG3 -0.32 0.07 -0.28 -0.04 2.34 1.77 2gjfA16 LEU 28 H -0.31 0.23 -0.58 -0.55 8.37 7.16 2gjfA16 LEU 28 HA -0.83 0.07 0.50 -0.75 4.35 3.34 2gjfA16 LEU 28 HB2 -0.58 0.09 0.11 -0.04 1.64 1.22 2gjfA16 LEU 28 HB3 -2.36 -0.06 0.01 -0.04 1.64 -0.81 2gjfA16 LEU 28 HG -0.36 -0.02 0.03 -0.04 1.64 1.25 2gjfA16 LEU 28 HD13 0.02 0.02 -0.00 -0.04 0.93 0.93 2gjfA16 LEU 28 HD23 -0.99 -0.02 -0.08 -0.04 0.89 -0.24 2gjfA16 ASN 29 H -0.25 0.17 -0.07 -0.55 8.53 7.83 2gjfA16 ASN 29 HA -0.06 0.04 0.34 -0.75 4.76 4.33 2gjfA16 ASN 29 HB2 -0.10 0.11 0.18 -0.04 2.88 3.03 2gjfA16 ASN 29 HB3 -0.04 -0.06 0.17 -0.04 2.79 2.81 2gjfA16 ASN 29 HD21 -0.06 -0.07 0.04 -0.04 7.03 6.90 2gjfA16 ASN 29 HD22 -0.09 -0.05 -0.01 -0.04 7.74 7.56 2gjfA16 PHE 30 H -0.11 -0.03 -0.23 -0.55 8.34 7.42 2gjfA16 PHE 30 HA 0.00 0.17 0.51 -0.75 4.62 4.55 2gjfA16 PHE 30 HB2 0.12 0.00 -0.05 -0.04 3.15 3.18 2gjfA16 PHE 30 HB3 -0.09 -0.09 -0.03 -0.04 3.06 2.81 2gjfA16 PHE 30 HD2 0.06 0.06 -0.08 -0.04 7.28 7.28 2gjfA16 PHE 30 HE2 -0.21 -0.03 -0.01 -0.04 7.38 7.09 2gjfA16 PHE 30 HZ -0.34 -0.03 0.03 -0.04 7.32 6.94 2gjfA16 ASP 31 H 0.10 0.35 0.11 -0.55 8.40 8.41 2gjfA16 ASP 31 HA 0.19 0.21 0.94 -0.75 4.63 5.22 2gjfA16 ASP 31 HB2 0.04 -0.04 0.27 -0.04 2.71 2.94 2gjfA16 ASP 31 HB3 0.07 0.00 0.05 -0.04 2.70 2.78 2gjfA16 TRP 32 H 0.48 0.21 0.02 -0.55 7.97 8.13 2gjfA16 TRP 32 HA 0.08 0.12 0.73 -0.75 4.62 4.79 2gjfA16 TRP 32 HB2 0.06 0.00 0.06 -0.04 3.23 3.31 2gjfA16 TRP 32 HB3 0.07 0.09 -0.04 -0.04 3.23 3.31 2gjfA16 TRP 32 HD1 0.12 0.02 -0.12 -0.04 7.22 7.19 2gjfA16 TRP 32 HE1 0.20 0.03 -0.04 -0.04 10.20 10.35 2gjfA16 TRP 32 HE3 0.08 0.15 0.07 -0.04 7.59 7.85 2gjfA16 TRP 32 HZ2 0.23 -0.02 -0.09 -0.04 7.44 7.51 2gjfA16 TRP 32 HZ3 0.10 -0.04 -0.04 -0.04 7.13 7.11 2gjfA16 TRP 32 HH2 0.17 0.01 -0.00 -0.04 7.19 7.33 2gjfA16 GLN 33 H 0.15 0.52 0.35 -0.55 8.47 8.94 2gjfA16 GLN 33 HA 0.10 0.13 0.68 -0.75 4.36 4.52 2gjfA16 GLN 33 HB2 0.06 -0.05 0.19 -0.04 2.15 2.31 2gjfA16 GLN 33 HB3 0.05 -0.01 0.05 -0.04 2.02 2.07 2gjfA16 GLN 33 HG2 0.01 0.05 -0.13 -0.04 2.40 2.29 2gjfA16 GLN 33 HG3 0.00 -0.06 -0.05 -0.04 2.39 2.24 2gjfA16 GLN 33 HE21 0.03 0.10 -0.20 -0.04 6.97 6.86 2gjfA16 GLN 33 HE22 0.04 -0.02 -0.12 -0.04 7.69 7.54 2gjfA16 ASN 34 H 0.23 0.14 0.19 -0.55 8.53 8.54 2gjfA16 ASN 34 HA 0.11 0.22 0.80 -0.75 4.76 5.14 2gjfA16 ASN 34 HB2 0.09 0.05 0.04 -0.04 2.88 3.02 2gjfA16 ASN 34 HB3 0.08 0.01 -0.10 -0.04 2.79 2.74 2gjfA16 ASN 34 HD21 0.08 -0.03 -0.09 -0.04 7.03 6.95 2gjfA16 ASN 34 HD22 0.10 0.11 -0.22 -0.04 7.74 7.69 2gjfA16 PRO 35 HA -0.02 0.14 0.41 -0.51 4.44 4.46 2gjfA16 PRO 35 HB2 -0.01 -0.01 -0.04 -0.04 2.28 2.19 2gjfA16 PRO 35 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2gjfA16 PRO 35 HG2 0.03 -0.03 0.14 -0.04 2.03 2.13 2gjfA16 PRO 35 HG3 0.02 0.05 0.08 -0.04 2.03 2.14 2gjfA16 PRO 35 HD2 0.06 0.09 0.21 -0.04 3.68 4.00 2gjfA16 PRO 35 HD3 0.06 0.18 0.14 -0.04 3.65 3.99 2gjfA16 PRO 36 HA 0.14 0.08 0.34 -0.51 4.44 4.50 2gjfA16 PRO 36 HB2 0.10 -0.01 0.12 -0.04 2.28 2.44 2gjfA16 PRO 36 HB3 0.36 0.04 0.03 -0.04 2.02 2.41 2gjfA16 PRO 36 HG2 -0.24 -0.00 0.09 -0.04 2.03 1.83 2gjfA16 PRO 36 HG3 -0.70 0.08 -0.04 -0.04 2.03 1.34 2gjfA16 PRO 36 HD2 -0.25 0.06 0.16 -0.04 3.68 3.60 2gjfA16 PRO 36 HD3 -0.02 0.30 0.27 -0.04 3.65 4.16 2gjfA16 THR 37 H 0.05 0.35 0.31 -0.55 8.28 8.45 2gjfA16 THR 37 HA 0.02 0.18 0.83 -0.75 4.39 4.66 2gjfA16 THR 37 HB 0.02 0.01 -0.07 -0.04 4.32 4.23 2gjfA16 THR 37 HG23 0.00 -0.01 -0.01 -0.04 1.22 1.16 2gjfA16 GLU 38 H 0.05 0.08 0.17 -0.55 8.60 8.34 2gjfA16 GLU 38 HA 0.03 0.17 0.66 -0.75 4.29 4.40 2gjfA16 GLU 38 HB2 0.04 -0.02 0.14 -0.04 2.09 2.20 2gjfA16 GLU 38 HB3 0.04 -0.02 0.05 -0.04 1.99 2.02 2gjfA16 GLU 38 HG2 0.03 0.09 0.00 -0.04 2.34 2.41 2gjfA16 GLU 38 HG3 0.02 -0.03 0.00 -0.04 2.34 2.30 2gjfA16 PRO 39 HA 0.06 -0.01 0.36 -0.51 4.44 4.34 2gjfA16 PRO 39 HB2 0.03 0.03 -0.16 -0.04 2.28 2.15 2gjfA16 PRO 39 HB3 0.04 -0.04 -0.08 -0.04 2.02 1.90 2gjfA16 PRO 39 HG2 0.03 0.04 0.09 -0.04 2.03 2.14 2gjfA16 PRO 39 HG3 0.03 0.01 0.04 -0.04 2.03 2.06 2gjfA16 PRO 39 HD2 0.03 0.05 0.25 -0.04 3.68 3.97 2gjfA16 PRO 39 HD3 0.03 0.40 0.30 -0.04 3.65 4.34 2gjfA16 GLY 40 H 0.05 0.24 0.21 -0.55 8.43 8.39 2gjfA16 GLY 40 HA2 0.04 0.15 0.38 -0.51 4.01 4.07 2gjfA16 GLY 40 HA3 0.03 0.08 0.69 -0.51 4.01 4.30 2gjfA16 GLN 41 H 0.05 0.20 -0.24 -0.55 8.47 7.94 2gjfA16 GLN 41 HA 0.04 0.16 0.72 -0.75 4.36 4.52 2gjfA16 GLN 41 HB2 0.05 0.19 0.03 -0.04 2.15 2.38 2gjfA16 GLN 41 HB3 0.05 0.03 -0.11 -0.04 2.02 1.95 2gjfA16 GLN 41 HG2 0.03 0.01 -0.21 -0.04 2.40 2.18 2gjfA16 GLN 41 HG3 0.03 -0.07 -0.07 -0.04 2.39 2.25 2gjfA16 GLN 41 HE21 0.04 -0.02 -0.02 -0.04 6.97 6.93 2gjfA16 GLN 41 HE22 0.03 -0.03 0.00 -0.04 7.69 7.65 2gjfA16 PRO 42 HA 0.05 0.09 0.37 -0.51 4.44 4.44 2gjfA16 PRO 42 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 2gjfA16 PRO 42 HB3 0.02 0.03 0.02 -0.04 2.02 2.06 2gjfA16 PRO 42 HG2 0.02 -0.01 0.13 -0.04 2.03 2.14 2gjfA16 PRO 42 HG3 0.02 0.03 0.07 -0.04 2.03 2.10 2gjfA16 PRO 42 HD2 0.03 0.06 0.19 -0.04 3.68 3.92 2gjfA16 PRO 42 HD3 0.03 0.20 0.20 -0.04 3.65 4.04 2gjfA16 VAL 43 H 0.07 0.71 0.35 -0.55 8.24 8.82 2gjfA16 VAL 43 HA 0.11 0.07 0.87 -0.75 4.13 4.43 2gjfA16 VAL 43 HB 0.14 0.03 0.25 -0.04 2.12 2.50 2gjfA16 VAL 43 HG13 0.34 -0.03 -0.05 -0.04 0.97 1.20 2gjfA16 VAL 43 HG23 0.17 0.05 -0.07 -0.04 0.95 1.06 2gjfA16 VAL 44 H 0.05 0.15 0.19 -0.55 8.24 8.09 2gjfA16 VAL 44 HA -0.06 0.15 0.80 -0.75 4.13 4.28 2gjfA16 VAL 44 HB -0.00 -0.06 0.09 -0.04 2.12 2.11 2gjfA16 VAL 44 HG13 -0.06 -0.01 -0.13 -0.04 0.97 0.73 2gjfA16 VAL 44 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.77 2gjfA16 ILE 45 H -0.15 0.39 0.18 -0.55 8.25 8.11 2gjfA16 ILE 45 HA -0.32 0.20 0.86 -0.75 4.18 4.16 2gjfA16 ILE 45 HB -0.55 0.01 0.17 -0.04 1.89 1.48 2gjfA16 ILE 45 HG12 -1.32 0.05 -0.15 -0.04 1.49 0.02 2gjfA16 ILE 45 HG13 -0.47 -0.03 -0.67 -0.04 1.21 -0.00 2gjfA16 ILE 45 HG23 -0.84 -0.01 -0.19 -0.04 0.93 -0.15 2gjfA16 ILE 45 HD13 -1.12 -0.01 -0.08 -0.04 0.88 -0.37 2gjfA16 LEU 46 H -0.12 0.74 0.25 -0.55 8.37 8.70 2gjfA16 LEU 46 HA -0.07 0.07 0.83 -0.75 4.35 4.43 2gjfA16 LEU 46 HB2 -0.02 0.12 0.24 -0.04 1.64 1.95 2gjfA16 LEU 46 HB3 -0.00 -0.00 0.05 -0.04 1.64 1.65 2gjfA16 LEU 46 HG -0.01 -0.00 -0.06 -0.04 1.64 1.53 2gjfA16 LEU 46 HD13 -0.02 -0.00 -0.08 -0.04 0.93 0.78 2gjfA16 LEU 46 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2gjfA16 ILE 47 H -0.12 0.55 0.49 -0.55 8.25 8.62 2gjfA16 ILE 47 HA -0.12 0.21 0.97 -0.75 4.18 4.49 2gjfA16 ILE 47 HB -0.66 0.02 0.03 -0.04 1.89 1.24 2gjfA16 ILE 47 HG12 -0.25 0.03 0.05 -0.04 1.49 1.27 2gjfA16 ILE 47 HG13 -0.19 -0.01 -0.26 -0.04 1.21 0.70 2gjfA16 ILE 47 HG23 -1.37 0.01 -0.23 -0.04 0.93 -0.69 2gjfA16 ILE 47 HD13 -0.84 0.01 -0.12 -0.04 0.88 -0.11 2gjfA16 PRO 48 HA 0.03 0.08 0.52 -0.51 4.44 4.56 2gjfA16 PRO 48 HB2 0.04 -0.19 0.07 -0.04 2.28 2.16 2gjfA16 PRO 48 HB3 0.05 0.14 0.14 -0.04 2.02 2.30 2gjfA16 PRO 48 HG2 0.12 -0.09 -0.01 -0.04 2.03 2.02 2gjfA16 PRO 48 HG3 0.11 0.21 0.06 -0.04 2.03 2.37 2gjfA16 PRO 48 HD2 0.24 0.10 0.20 -0.04 3.68 4.18 2gjfA16 PRO 48 HD3 0.20 0.29 0.18 -0.04 3.65 4.28 2gjfA16 SER 49 H 0.03 0.25 0.24 -0.55 8.46 8.43 2gjfA16 SER 49 HA 0.05 0.10 0.46 -0.75 4.49 4.35 2gjfA16 SER 49 HB2 0.04 0.03 0.04 -0.04 3.95 4.02 2gjfA16 SER 49 HB3 0.04 0.06 0.13 -0.04 3.93 4.12 2gjfA16 ASP 50 H 0.04 0.07 -0.47 -0.55 8.40 7.48 2gjfA16 ASP 50 HA 0.04 0.17 0.68 -0.75 4.63 4.77 2gjfA16 ASP 50 HB2 0.02 -0.03 0.06 -0.04 2.71 2.72 2gjfA16 ASP 50 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 2gjfA16 MET 51 H 0.05 0.38 -0.46 -0.55 8.47 7.88 2gjfA16 MET 51 HA 0.10 0.17 0.77 -0.75 4.52 4.81 2gjfA16 MET 51 HB2 0.16 0.08 0.02 -0.04 2.15 2.36 2gjfA16 MET 51 HB3 0.30 -0.03 0.15 -0.04 2.03 2.41 2gjfA16 MET 51 HG2 0.04 -0.12 -0.44 -0.04 2.63 2.08 2gjfA16 MET 51 HG3 0.17 0.14 -0.01 -0.04 2.56 2.82 2gjfA16 MET 51 HE3 -0.75 -0.02 0.03 -0.04 2.10 1.33 2gjfA16 VAL 52 H 0.06 0.16 -0.13 -0.55 8.24 7.77 2gjfA16 VAL 52 HA -0.25 0.15 0.47 -0.75 4.13 3.74 2gjfA16 VAL 52 HB 0.11 0.02 0.15 -0.04 2.12 2.35 2gjfA16 VAL 52 HG13 0.34 -0.00 -0.11 -0.04 0.97 1.16 2gjfA16 VAL 52 HG23 0.10 0.04 0.01 -0.04 0.95 1.06 2gjfA16 GLU 53 H 0.11 0.20 -0.03 -0.55 8.60 8.34 2gjfA16 GLU 53 HA 0.13 0.08 0.33 -0.75 4.29 4.07 2gjfA16 GLU 53 HB2 0.12 0.02 -0.01 -0.04 2.09 2.18 2gjfA16 GLU 53 HB3 0.09 0.05 0.01 -0.04 1.99 2.10 2gjfA16 GLU 53 HG2 0.09 -0.00 0.04 -0.04 2.34 2.43 2gjfA16 GLU 53 HG3 0.08 0.03 0.06 -0.04 2.34 2.48 2gjfA16 TRP 54 H 0.27 0.05 -0.61 -0.55 7.97 7.13 2gjfA16 TRP 54 HA 0.01 0.08 0.36 -0.75 4.62 4.32 2gjfA16 TRP 54 HB2 -0.01 0.02 0.02 -0.04 3.23 3.23 2gjfA16 TRP 54 HB3 -0.02 0.10 0.03 -0.04 3.23 3.30 2gjfA16 TRP 54 HD1 -0.02 -0.01 -0.02 -0.04 7.22 7.14 2gjfA16 TRP 54 HE1 -0.05 0.01 -0.04 -0.04 10.20 10.08 2gjfA16 TRP 54 HE3 -0.21 0.07 -0.06 -0.04 7.59 7.35 2gjfA16 TRP 54 HZ2 -0.13 0.00 -0.04 -0.04 7.44 7.23 2gjfA16 TRP 54 HZ3 -1.27 0.01 -0.04 -0.04 7.13 5.79 2gjfA16 TRP 54 HH2 -0.33 0.03 -0.03 -0.04 7.19 6.81 2gjfA16 PHE 55 H 0.33 0.43 -0.13 -0.55 8.34 8.42 2gjfA16 PHE 55 HA -0.57 0.03 0.40 -0.75 4.62 3.73 2gjfA16 PHE 55 HB2 -0.38 0.22 0.20 -0.04 3.15 3.15 2gjfA16 PHE 55 HB3 -1.23 -0.00 -0.03 -0.04 3.06 1.75 2gjfA16 PHE 55 HD2 -0.51 -0.04 0.05 -0.04 7.28 6.74 2gjfA16 PHE 55 HE2 -0.17 -0.01 -0.06 -0.04 7.38 7.10 2gjfA16 PHE 55 HZ 0.03 0.03 -0.06 -0.04 7.32 7.28 2gjfA16 LEU 56 H 0.04 0.60 -0.31 -0.55 8.37 8.16 2gjfA16 LEU 56 HA 0.12 0.03 0.38 -0.75 4.35 4.12 2gjfA16 LEU 56 HB2 0.26 0.13 0.02 -0.04 1.64 2.01 2gjfA16 LEU 56 HB3 0.15 0.05 0.06 -0.04 1.64 1.86 2gjfA16 LEU 56 HG 0.33 0.00 -0.06 -0.04 1.64 1.87 2gjfA16 LEU 56 HD13 0.44 -0.01 -0.07 -0.04 0.93 1.26 2gjfA16 LEU 56 HD23 0.16 -0.01 -0.06 -0.04 0.89 0.94 2gjfA16 GLU 57 H 0.00 0.60 -0.03 -0.55 8.60 8.62 2gjfA16 GLU 57 HA 0.02 0.03 0.40 -0.75 4.29 3.99 2gjfA16 GLU 57 HB2 -0.07 0.13 0.15 -0.04 2.09 2.25 2gjfA16 GLU 57 HB3 -0.05 -0.02 -0.00 -0.04 1.99 1.88 2gjfA16 GLU 57 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 2gjfA16 GLU 57 HG3 0.04 0.05 0.06 -0.04 2.34 2.45 2gjfA16 MET 58 H -0.28 0.42 -0.39 -0.55 8.47 7.68 2gjfA16 MET 58 HA -0.21 0.04 0.43 -0.75 4.52 4.01 2gjfA16 MET 58 HB2 -1.15 0.08 0.08 -0.04 2.15 1.11 2gjfA16 MET 58 HB3 -0.51 0.04 0.17 -0.04 2.03 1.68 2gjfA16 MET 58 HG2 0.13 -0.03 -0.17 -0.04 2.63 2.52 2gjfA16 MET 58 HG3 -0.39 -0.02 -0.01 -0.04 2.56 2.09 2gjfA16 MET 58 HE3 -0.16 -0.00 -0.02 -0.04 2.10 1.87 2gjfA16 LEU 59 H -0.05 0.67 -0.04 -0.55 8.37 8.40 2gjfA16 LEU 59 HA 0.06 0.00 0.44 -0.75 4.35 4.10 2gjfA16 LEU 59 HB2 -0.31 0.12 0.15 -0.04 1.64 1.56 2gjfA16 LEU 59 HB3 0.24 0.03 0.00 -0.04 1.64 1.87 2gjfA16 LEU 59 HG 0.18 0.06 0.06 -0.04 1.64 1.90 2gjfA16 LEU 59 HD13 -0.80 -0.02 -0.12 -0.04 0.93 -0.05 2gjfA16 LEU 59 HD23 0.26 -0.02 -0.07 -0.04 0.89 1.02 2gjfA16 LYS 60 H 0.12 0.58 -0.17 -0.55 8.42 8.40 2gjfA16 LYS 60 HA 0.13 0.02 0.41 -0.75 4.32 4.12 2gjfA16 LYS 60 HB2 0.08 0.04 0.12 -0.04 1.87 2.06 2gjfA16 LYS 60 HB3 0.06 -0.04 -0.00 -0.04 1.79 1.77 2gjfA16 LYS 60 HG2 0.13 -0.05 0.01 -0.04 1.46 1.51 2gjfA16 LYS 60 HG3 0.42 0.06 0.09 -0.04 1.46 1.99 2gjfA16 LYS 60 HD2 0.21 -0.07 -0.31 -0.04 1.69 1.47 2gjfA16 LYS 60 HD3 0.09 -0.04 -0.11 -0.04 1.68 1.58 2gjfA16 LYS 60 HE2 0.10 -0.05 -0.07 -0.04 2.99 2.93 2gjfA16 LYS 60 HE3 0.05 -0.00 -0.04 -0.04 2.99 2.96 2gjfA16 ALA 61 H -0.02 0.40 -0.43 -0.55 8.40 7.81 2gjfA16 ALA 61 HA -0.02 -0.01 0.36 -0.75 4.34 3.91 2gjfA16 ALA 61 HB3 -0.05 0.03 0.12 -0.04 1.41 1.46 2gjfA16 LYS 62 H -0.12 0.28 -0.26 -0.55 8.42 7.76 2gjfA16 LYS 62 HA -0.12 0.09 0.61 -0.75 4.32 4.15 2gjfA16 LYS 62 HB2 -0.32 -0.00 0.01 -0.04 1.87 1.51 2gjfA16 LYS 62 HB3 -0.29 -0.07 0.03 -0.04 1.79 1.41 2gjfA16 LYS 62 HG2 -0.44 0.19 0.06 -0.04 1.46 1.24 2gjfA16 LYS 62 HG3 -1.26 -0.06 -0.01 -0.04 1.46 0.08 2gjfA16 LYS 62 HD2 -0.19 0.01 -0.04 -0.04 1.69 1.43 2gjfA16 LYS 62 HD3 -0.15 -0.00 -0.19 -0.04 1.68 1.30 2gjfA16 LYS 62 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 2gjfA16 LYS 62 HE3 -0.24 -0.04 -0.03 -0.04 2.99 2.64 2gjfA16 GLY 63 H -0.03 0.28 -0.21 -0.55 8.43 7.93 2gjfA16 GLY 63 HA2 0.00 0.03 0.28 -0.51 4.01 3.82 2gjfA16 GLY 63 HA3 -0.02 0.08 0.63 -0.51 4.01 4.19 2gjfA16 ILE 64 H 0.04 0.44 0.09 -0.55 8.25 8.27 2gjfA16 ILE 64 HA 0.03 0.14 0.61 -0.75 4.18 4.21 2gjfA16 ILE 64 HB 0.16 -0.05 0.02 -0.04 1.89 1.98 2gjfA16 ILE 64 HG12 -0.04 -0.01 -0.14 -0.04 1.49 1.26 2gjfA16 ILE 64 HG13 -0.11 0.04 -0.04 -0.04 1.21 1.06 2gjfA16 ILE 64 HG23 0.13 -0.01 -0.19 -0.04 0.93 0.82 2gjfA16 ILE 64 HD13 -0.04 -0.01 -0.04 -0.04 0.88 0.75 2gjfA16 PRO 65 HA -0.09 0.05 0.45 -0.51 4.44 4.34 2gjfA16 PRO 65 HB2 -0.02 0.02 0.10 -0.04 2.28 2.34 2gjfA16 PRO 65 HB3 -0.03 0.02 0.12 -0.04 2.02 2.09 2gjfA16 PRO 65 HG2 0.04 0.24 0.27 -0.04 2.03 2.54 2gjfA16 PRO 65 HG3 0.01 -0.00 0.14 -0.04 2.03 2.14 2gjfA16 PRO 65 HD2 0.05 -0.02 0.22 -0.04 3.68 3.89 2gjfA16 PRO 65 HD3 0.01 0.24 0.27 -0.04 3.65 4.14 2gjfA16 PHE 66 H -0.37 0.22 0.29 -0.55 8.34 7.93 2gjfA16 PHE 66 HA -0.06 0.32 1.00 -0.75 4.62 5.12 2gjfA16 PHE 66 HB2 -0.12 -0.04 -0.11 -0.04 3.15 2.84 2gjfA16 PHE 66 HB3 -0.02 -0.04 -0.25 -0.04 3.06 2.70 2gjfA16 PHE 66 HD2 -0.23 0.10 -0.24 -0.04 7.28 6.88 2gjfA16 PHE 66 HE2 -0.16 -0.04 -0.11 -0.04 7.38 7.03 2gjfA16 PHE 66 HZ 0.04 -0.03 -0.01 -0.04 7.32 7.27 2gjfA16 THR 67 H 0.11 0.41 0.25 -0.55 8.28 8.51 2gjfA16 THR 67 HA -0.28 0.10 0.80 -0.75 4.39 4.25 2gjfA16 THR 67 HB 0.07 -0.04 0.02 -0.04 4.32 4.32 2gjfA16 THR 67 HG23 -0.40 0.02 0.02 -0.04 1.22 0.81 2gjfA16 VAL 68 H -0.35 0.16 0.17 -0.55 8.24 7.67 2gjfA16 VAL 68 HA -0.47 0.31 1.00 -0.75 4.13 4.21 2gjfA16 VAL 68 HB -0.24 -0.01 0.05 -0.04 2.12 1.88 2gjfA16 VAL 68 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 2gjfA16 VAL 68 HG23 -0.75 0.00 -0.10 -0.04 0.95 0.07 2gjfA16 TYR 69 H 0.02 0.43 0.37 -0.55 8.29 8.56 2gjfA16 TYR 69 HA -0.05 0.19 0.95 -0.75 4.56 4.90 2gjfA16 TYR 69 HB2 -0.05 -0.01 0.10 -0.04 3.06 3.06 2gjfA16 TYR 69 HB3 -0.03 -0.02 0.02 -0.04 2.98 2.90 2gjfA16 TYR 69 HD2 -0.06 0.06 -0.09 -0.04 7.15 7.01 2gjfA16 TYR 69 HE2 -0.05 0.00 -0.08 -0.04 6.85 6.68 2gjfA16 VAL 70 H 0.10 0.25 0.17 -0.55 8.24 8.21 2gjfA16 VAL 70 HA 0.06 0.33 0.89 -0.75 4.13 4.66 2gjfA16 VAL 70 HB 0.04 0.02 -0.14 -0.04 2.12 2.00 2gjfA16 VAL 70 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 2gjfA16 VAL 70 HG23 0.03 -0.01 -0.07 -0.04 0.95 0.86 2gjfA16 GLU 71 H 0.04 0.22 0.20 -0.55 8.60 8.50 2gjfA16 GLU 71 HA 0.03 -0.00 0.41 -0.75 4.29 3.97 2gjfA16 GLU 71 HB2 0.02 0.01 0.24 -0.04 2.09 2.32 2gjfA16 GLU 71 HB3 0.02 -0.04 0.30 -0.04 1.99 2.23 2gjfA16 GLU 71 HG2 0.01 0.11 0.03 -0.04 2.34 2.45 2gjfA16 GLU 71 HG3 0.01 -0.07 -0.23 -0.04 2.34 2.01 2gjfA16 GLU 72 H 0.03 0.13 0.24 -0.55 8.60 8.44 2gjfA16 GLU 72 HA 0.02 0.10 0.19 -0.75 4.29 3.84 2gjfA16 GLU 72 HB2 0.01 0.01 0.10 -0.04 2.09 2.17 2gjfA16 GLU 72 HB3 0.02 0.04 0.16 -0.04 1.99 2.16 2gjfA16 GLU 72 HG2 0.01 -0.05 0.06 -0.04 2.34 2.33 2gjfA16 GLU 72 HG3 0.01 0.02 0.03 -0.04 2.34 2.36