============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 5 1.000 3.768 3.441 -13.299 -99.200 -91.000 TYR 11 0.840 7.964 2.712 -8.975 -99.200 -91.000 TYR 14 0.840 2.482 -0.045 -6.107 -99.200 -91.000 TYR 31 0.840 19.783 12.165 -5.663 -99.200 -91.000 PHE 42 1.000 9.386 3.636 3.433 -99.200 -91.000 PHE 55 1.000 20.678 0.532 8.176 -99.200 -91.000 TRP 56 1.040 19.940 3.690 1.049 -99.200 -91.000 TRP6 56 1.020 18.528 2.645 -0.518 -99.200 -91.000 TYR 63 0.840 20.725 9.989 0.220 -99.200 -91.000 TRP 64 1.040 15.995 12.223 5.421 -99.200 -91.000 TRP6 64 1.020 17.547 13.677 6.458 -99.200 -91.000 HIS 66 0.900 14.486 13.168 -4.300 -99.200 -91.000 TRP 67 1.040 8.263 9.356 -1.292 -99.200 -91.000 TRP6 67 1.020 7.419 7.865 0.315 -99.200 -91.000 HIS 68 0.900 11.925 10.186 -8.605 -99.200 -91.000 PHE 75 1.000 3.732 -9.128 1.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jngA11 MET 4 H -0.09 0.10 0.08 -0.55 8.47 8.01 2jngA11 MET 4 HA -0.06 -0.01 0.21 -0.75 4.52 3.91 2jngA11 MET 4 HB2 -0.04 0.08 0.05 -0.04 2.15 2.19 2jngA11 MET 4 HB3 -0.06 0.02 -0.02 -0.04 2.03 1.93 2jngA11 MET 4 HG2 -0.03 -0.54 -0.08 -0.04 2.63 1.94 2jngA11 MET 4 HG3 -0.03 0.05 0.07 -0.04 2.56 2.61 2jngA11 MET 4 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 2jngA11 ARG 5 H -0.05 0.21 0.12 -0.55 8.46 8.19 2jngA11 ARG 5 HA 0.14 0.11 0.43 -0.75 4.34 4.26 2jngA11 ARG 5 HB2 -0.15 0.06 0.15 -0.04 1.90 1.91 2jngA11 ARG 5 HB3 -0.03 0.01 0.14 -0.04 1.80 1.88 2jngA11 ARG 5 HG2 0.08 -0.02 -0.06 -0.04 1.67 1.63 2jngA11 ARG 5 HG3 -0.07 -0.05 0.15 -0.04 1.67 1.66 2jngA11 ARG 5 HD2 0.05 0.08 0.09 -0.04 3.22 3.40 2jngA11 ARG 5 HD3 -0.60 0.00 0.05 -0.04 3.22 2.63 2jngA11 SER 6 H -0.00 0.07 -0.26 -0.55 8.46 7.73 2jngA11 SER 6 HA 0.07 0.09 0.51 -0.75 4.49 4.41 2jngA11 SER 6 HB2 -0.00 0.02 -0.03 -0.04 3.95 3.89 2jngA11 SER 6 HB3 0.01 0.07 0.10 -0.04 3.93 4.07 2jngA11 GLU 7 H -0.08 0.40 -0.67 -0.55 8.60 7.70 2jngA11 GLU 7 HA -0.05 0.15 0.63 -0.75 4.29 4.27 2jngA11 GLU 7 HB2 -0.24 0.28 0.10 -0.04 2.09 2.20 2jngA11 GLU 7 HB3 -0.15 -0.03 0.10 -0.04 1.99 1.87 2jngA11 GLU 7 HG2 -0.06 0.04 -0.02 -0.04 2.34 2.26 2jngA11 GLU 7 HG3 -0.08 -0.15 -0.07 -0.04 2.34 2.00 2jngA11 PHE 8 H 0.05 0.21 -0.28 -0.55 8.34 7.76 2jngA11 PHE 8 HA 0.00 0.15 0.51 -0.75 4.62 4.53 2jngA11 PHE 8 HB2 0.03 0.06 0.18 -0.04 3.15 3.39 2jngA11 PHE 8 HB3 0.03 -0.22 0.12 -0.04 3.06 2.95 2jngA11 PHE 8 HD2 0.02 0.25 0.18 -0.04 7.28 7.68 2jngA11 PHE 8 HE2 -0.04 0.01 0.01 -0.04 7.38 7.32 2jngA11 PHE 8 HZ 0.03 0.03 -0.01 -0.04 7.32 7.33 2jngA11 ALA 9 H 0.22 0.12 0.15 -0.55 8.40 8.34 2jngA11 ALA 9 HA 0.06 0.17 0.32 -0.75 4.34 4.13 2jngA11 ALA 9 HB3 0.06 -0.00 0.11 -0.04 1.41 1.54 2jngA11 SER 10 H 0.10 -0.19 -0.15 -0.55 8.46 7.68 2jngA11 SER 10 HA 0.04 0.37 0.81 -0.75 4.49 4.94 2jngA11 SER 10 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2jngA11 SER 10 HB3 0.02 0.13 -0.08 -0.04 3.93 3.96 2jngA11 GLY 11 H 0.17 -0.03 -0.31 -0.55 8.43 7.72 2jngA11 GLY 11 HA2 0.23 0.24 0.46 -0.51 4.01 4.43 2jngA11 GLY 11 HA3 0.07 0.27 0.73 -0.51 4.01 4.57 2jngA11 ASN 12 H 0.03 0.47 -0.87 -0.55 8.53 7.62 2jngA11 ASN 12 HA 0.05 0.07 0.43 -0.75 4.76 4.57 2jngA11 ASN 12 HB2 -0.00 -0.00 -0.02 -0.04 2.88 2.81 2jngA11 ASN 12 HB3 -0.01 0.03 -0.01 -0.04 2.79 2.77 2jngA11 ASN 12 HD21 0.04 -0.05 0.02 -0.04 7.03 7.01 2jngA11 ASN 12 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2jngA11 THR 13 H -0.00 -0.03 -0.43 -0.55 8.28 7.26 2jngA11 THR 13 HA -0.08 0.14 0.32 -0.75 4.39 4.01 2jngA11 THR 13 HB -0.21 0.06 -0.02 -0.04 4.32 4.11 2jngA11 THR 13 HG23 0.00 0.05 0.04 -0.04 1.22 1.27 2jngA11 TYR 14 H -0.22 0.38 -0.40 -0.55 8.29 7.50 2jngA11 TYR 14 HA -0.52 0.09 0.56 -0.75 4.56 3.93 2jngA11 TYR 14 HB2 -0.58 -0.01 0.17 -0.04 3.06 2.60 2jngA11 TYR 14 HB3 -0.08 0.13 0.18 -0.04 2.98 3.16 2jngA11 TYR 14 HD2 0.01 -0.02 0.02 -0.04 7.15 7.12 2jngA11 TYR 14 HE2 0.13 0.06 -0.04 -0.04 6.85 6.96 2jngA11 ALA 15 H 0.08 0.19 -0.09 -0.55 8.40 8.04 2jngA11 ALA 15 HA 0.05 0.11 0.27 -0.75 4.34 4.02 2jngA11 ALA 15 HB3 0.17 0.03 0.07 -0.04 1.41 1.64 2jngA11 LEU 16 H -0.11 0.33 -0.40 -0.55 8.37 7.65 2jngA11 LEU 16 HA -0.25 0.10 0.46 -0.75 4.35 3.91 2jngA11 LEU 16 HB2 -0.11 -0.03 0.01 -0.04 1.64 1.46 2jngA11 LEU 16 HB3 -0.10 0.15 0.11 -0.04 1.64 1.77 2jngA11 LEU 16 HG -0.10 0.02 -0.12 -0.04 1.64 1.39 2jngA11 LEU 16 HD13 -0.15 0.01 0.01 -0.04 0.93 0.75 2jngA11 LEU 16 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 2jngA11 TYR 17 H -0.09 0.34 -0.23 -0.55 8.29 7.76 2jngA11 TYR 17 HA -0.15 0.06 0.49 -0.75 4.56 4.20 2jngA11 TYR 17 HB2 -0.17 0.01 0.17 -0.04 3.06 3.02 2jngA11 TYR 17 HB3 -0.33 0.17 0.28 -0.04 2.98 3.05 2jngA11 TYR 17 HD2 -0.16 0.02 -0.00 -0.04 7.15 6.97 2jngA11 TYR 17 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.75 2jngA11 VAL 18 H -0.22 0.56 -0.03 -0.55 8.24 8.00 2jngA11 VAL 18 HA -0.35 -0.05 0.42 -0.75 4.13 3.40 2jngA11 VAL 18 HB -0.00 -0.01 -0.01 -0.04 2.12 2.05 2jngA11 VAL 18 HG13 -0.32 0.06 0.04 -0.04 0.97 0.70 2jngA11 VAL 18 HG23 0.17 0.07 0.02 -0.04 0.95 1.17 2jngA11 ARG 19 H -0.22 0.38 -0.39 -0.55 8.46 7.68 2jngA11 ARG 19 HA -0.54 0.03 0.38 -0.75 4.34 3.46 2jngA11 ARG 19 HB2 -0.67 0.19 0.20 -0.04 1.90 1.58 2jngA11 ARG 19 HB3 -0.42 0.08 0.02 -0.04 1.80 1.45 2jngA11 ARG 19 HG2 -2.10 -0.03 -0.00 -0.04 1.67 -0.51 2jngA11 ARG 19 HG3 -0.77 -0.07 -0.03 -0.04 1.67 0.76 2jngA11 ARG 19 HD2 -0.39 0.04 0.02 -0.04 3.22 2.85 2jngA11 ARG 19 HD3 -0.39 0.01 -0.00 -0.04 3.22 2.79 2jngA11 ASP 20 H -0.27 0.29 -0.41 -0.55 8.40 7.45 2jngA11 ASP 20 HA -0.16 0.04 0.39 -0.75 4.63 4.15 2jngA11 ASP 20 HB2 -0.15 -0.04 0.08 -0.04 2.71 2.56 2jngA11 ASP 20 HB3 -0.23 0.08 0.24 -0.04 2.70 2.75 2jngA11 THR 21 H -0.44 0.60 0.09 -0.55 8.28 7.99 2jngA11 THR 21 HA -0.22 0.09 0.34 -0.75 4.39 3.85 2jngA11 THR 21 HB -0.74 -0.04 0.01 -0.04 4.32 3.51 2jngA11 THR 21 HG23 -0.21 -0.02 -0.01 -0.04 1.22 0.93 2jngA11 LEU 22 H -0.32 0.32 -0.08 -0.55 8.37 7.75 2jngA11 LEU 22 HA -0.27 -0.06 0.53 -0.75 4.35 3.79 2jngA11 LEU 22 HB2 -0.25 -0.16 0.15 -0.04 1.64 1.34 2jngA11 LEU 22 HB3 -0.43 0.13 0.12 -0.04 1.64 1.42 2jngA11 LEU 22 HG -0.19 -0.14 -0.02 -0.04 1.64 1.25 2jngA11 LEU 22 HD13 -0.08 -0.02 -0.18 -0.04 0.93 0.61 2jngA11 LEU 22 HD23 -0.60 0.05 -0.23 -0.04 0.89 0.06 2jngA11 GLN 23 H -0.19 0.13 0.23 -0.55 8.47 8.10 2jngA11 GLN 23 HA -0.12 0.22 0.56 -0.75 4.36 4.27 2jngA11 GLN 23 HB2 -0.00 0.04 0.09 -0.04 2.15 2.23 2jngA11 GLN 23 HB3 -0.06 0.08 0.01 -0.04 2.02 2.00 2jngA11 GLN 23 HG2 -0.04 -0.02 0.09 -0.04 2.40 2.39 2jngA11 GLN 23 HG3 -0.00 -0.04 -0.30 -0.04 2.39 2.01 2jngA11 GLN 23 HE21 0.03 0.21 -0.03 -0.04 6.97 7.14 2jngA11 GLN 23 HE22 0.04 -0.06 -0.00 -0.04 7.69 7.62 2jngA11 PRO 24 HA 0.41 0.05 0.27 -0.51 4.44 4.66 2jngA11 PRO 24 HB2 0.09 -0.04 0.14 -0.04 2.28 2.42 2jngA11 PRO 24 HB3 0.13 0.34 0.10 -0.04 2.02 2.55 2jngA11 PRO 24 HG2 0.11 0.00 0.10 -0.04 2.03 2.21 2jngA11 PRO 24 HG3 0.27 -0.01 -0.03 -0.04 2.03 2.22 2jngA11 PRO 24 HD2 0.06 0.08 0.19 -0.04 3.68 3.97 2jngA11 PRO 24 HD3 0.12 0.21 0.16 -0.04 3.65 4.09 2jngA11 GLY 25 H 0.15 0.81 0.38 -0.55 8.43 9.22 2jngA11 GLY 25 HA2 0.05 -0.04 0.39 -0.51 4.01 3.89 2jngA11 GLY 25 HA3 0.05 0.19 0.91 -0.51 4.01 4.65 2jngA11 MET 26 H 0.05 0.55 -0.06 -0.55 8.47 8.46 2jngA11 MET 26 HA 0.04 0.04 0.58 -0.75 4.52 4.43 2jngA11 MET 26 HB2 -0.10 0.15 0.12 -0.04 2.15 2.27 2jngA11 MET 26 HB3 -0.05 -0.08 -0.01 -0.04 2.03 1.85 2jngA11 MET 26 HG2 0.03 -0.02 -0.01 -0.04 2.63 2.59 2jngA11 MET 26 HG3 -0.02 0.10 -0.02 -0.04 2.56 2.58 2jngA11 MET 26 HE3 -0.07 0.01 0.03 -0.04 2.10 2.04 2jngA11 ARG 27 H 0.04 0.14 0.24 -0.55 8.46 8.33 2jngA11 ARG 27 HA 0.04 0.09 0.83 -0.75 4.34 4.55 2jngA11 ARG 27 HB2 0.05 0.02 0.20 -0.04 1.90 2.13 2jngA11 ARG 27 HB3 0.05 -0.04 0.20 -0.04 1.80 1.97 2jngA11 ARG 27 HG2 0.07 -0.06 -0.12 -0.04 1.67 1.52 2jngA11 ARG 27 HG3 0.06 0.34 0.28 -0.04 1.67 2.32 2jngA11 ARG 27 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 2jngA11 ARG 27 HD3 0.07 -0.04 0.01 -0.04 3.22 3.23 2jngA11 VAL 28 H 0.02 0.80 0.38 -0.55 8.24 8.90 2jngA11 VAL 28 HA 0.07 0.29 0.99 -0.75 4.13 4.73 2jngA11 VAL 28 HB 0.09 -0.01 -0.05 -0.04 2.12 2.11 2jngA11 VAL 28 HG13 0.09 0.03 -0.29 -0.04 0.97 0.76 2jngA11 VAL 28 HG23 -0.29 -0.03 -0.34 -0.04 0.95 0.25 2jngA11 ARG 29 H 0.17 0.65 0.32 -0.55 8.46 9.04 2jngA11 ARG 29 HA 0.26 0.21 1.08 -0.75 4.34 5.13 2jngA11 ARG 29 HB2 0.12 0.01 -0.11 -0.04 1.90 1.89 2jngA11 ARG 29 HB3 0.14 -0.09 0.09 -0.04 1.80 1.89 2jngA11 ARG 29 HG2 0.10 0.02 -0.30 -0.04 1.67 1.45 2jngA11 ARG 29 HG3 0.10 0.06 -0.08 -0.04 1.67 1.72 2jngA11 ARG 29 HD2 0.08 -0.04 -0.09 -0.04 3.22 3.13 2jngA11 ARG 29 HD3 0.06 0.02 -0.07 -0.04 3.22 3.19 2jngA11 MET 30 H 0.24 0.85 0.30 -0.55 8.47 9.32 2jngA11 MET 30 HA 0.21 0.16 0.72 -0.75 4.52 4.86 2jngA11 MET 30 HB2 -0.78 -0.05 0.10 -0.04 2.15 1.38 2jngA11 MET 30 HB3 -0.30 0.01 0.35 -0.04 2.03 2.04 2jngA11 MET 30 HG2 -0.49 -0.06 -0.07 -0.04 2.63 1.97 2jngA11 MET 30 HG3 -0.13 -0.15 -0.17 -0.04 2.56 2.06 2jngA11 MET 30 HE3 0.01 0.01 -0.09 -0.04 2.10 1.98 2jngA11 LEU 31 H 0.11 0.83 0.38 -0.55 8.37 9.14 2jngA11 LEU 31 HA 0.04 0.09 0.68 -0.75 4.35 4.41 2jngA11 LEU 31 HB2 0.10 0.05 0.04 -0.04 1.64 1.80 2jngA11 LEU 31 HB3 0.05 -0.05 0.16 -0.04 1.64 1.76 2jngA11 LEU 31 HG 0.15 0.14 -0.17 -0.04 1.64 1.72 2jngA11 LEU 31 HD13 0.10 -0.01 -0.15 -0.04 0.93 0.83 2jngA11 LEU 31 HD23 0.07 -0.01 -0.15 -0.04 0.89 0.76 2jngA11 ASP 32 H -0.01 0.22 -0.32 -0.55 8.40 7.74 2jngA11 ASP 32 HA 0.02 0.09 0.60 -0.75 4.63 4.58 2jngA11 ASP 32 HB2 0.06 0.11 -0.29 -0.04 2.71 2.55 2jngA11 ASP 32 HB3 0.04 -0.04 -0.15 -0.04 2.70 2.51 2jngA11 ASP 33 H 0.02 0.18 0.13 -0.55 8.40 8.18 2jngA11 ASP 33 HA -0.06 0.23 0.92 -0.75 4.63 4.96 2jngA11 ASP 33 HB2 -0.04 -0.11 0.15 -0.04 2.71 2.67 2jngA11 ASP 33 HB3 -0.00 0.02 0.17 -0.04 2.70 2.85 2jngA11 TYR 34 H -0.05 0.86 0.20 -0.55 8.29 8.75 2jngA11 TYR 34 HA -0.02 0.14 0.91 -0.75 4.56 4.84 2jngA11 TYR 34 HB2 0.01 0.04 -0.46 -0.04 3.06 2.61 2jngA11 TYR 34 HB3 -0.03 -0.01 0.02 -0.04 2.98 2.92 2jngA11 TYR 34 HD2 0.14 0.02 -0.01 -0.04 7.15 7.26 2jngA11 TYR 34 HE2 0.05 0.04 -0.03 -0.04 6.85 6.87 2jngA11 GLU 35 H -0.19 0.22 0.07 -0.55 8.60 8.14 2jngA11 GLU 35 HA -0.23 0.06 0.34 -0.75 4.29 3.70 2jngA11 GLU 35 HB2 -0.36 0.15 -0.19 -0.04 2.09 1.65 2jngA11 GLU 35 HB3 -0.21 0.03 0.08 -0.04 1.99 1.85 2jngA11 GLU 35 HG2 -1.85 -0.09 -0.24 -0.04 2.34 0.12 2jngA11 GLU 35 HG3 -0.55 0.05 -0.06 -0.04 2.34 1.73 2jngA11 GLU 36 H -0.25 0.07 -0.73 -0.55 8.60 7.14 2jngA11 GLU 36 HA -0.19 0.04 0.40 -0.75 4.29 3.79 2jngA11 GLU 36 HB2 -0.23 -0.02 0.07 -0.04 2.09 1.87 2jngA11 GLU 36 HB3 -0.22 0.27 0.08 -0.04 1.99 2.08 2jngA11 GLU 36 HG2 -0.73 -0.02 -0.20 -0.04 2.34 1.35 2jngA11 GLU 36 HG3 -0.61 -0.01 -0.19 -0.04 2.34 1.49 2jngA11 ILE 37 H -0.40 0.39 0.17 -0.55 8.25 7.86 2jngA11 ILE 37 HA -0.43 0.18 0.75 -0.75 4.18 3.92 2jngA11 ILE 37 HB -0.44 0.03 0.10 -0.04 1.89 1.54 2jngA11 ILE 37 HG12 -0.83 0.01 -0.01 -0.04 1.49 0.61 2jngA11 ILE 37 HG13 -0.64 0.01 -0.05 -0.04 1.21 0.48 2jngA11 ILE 37 HG23 -1.23 0.03 0.03 -0.04 0.93 -0.28 2jngA11 ILE 37 HD13 -0.61 0.02 -0.15 -0.04 0.88 0.10 2jngA11 SER 38 H -0.36 0.15 0.18 -0.55 8.46 7.89 2jngA11 SER 38 HA -0.13 0.08 0.96 -0.75 4.49 4.64 2jngA11 SER 38 HB2 -0.10 0.03 0.03 -0.04 3.95 3.87 2jngA11 SER 38 HB3 -0.13 0.05 -0.15 -0.04 3.93 3.66 2jngA11 ALA 39 H -0.07 0.09 -0.06 -0.55 8.40 7.81 2jngA11 ALA 39 HA -0.06 0.16 0.33 -0.75 4.34 4.02 2jngA11 ALA 39 HB3 -0.02 -0.01 -0.10 -0.04 1.41 1.25 2jngA11 GLY 40 H -0.03 0.83 0.37 -0.55 8.43 9.05 2jngA11 GLY 40 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 2jngA11 GLY 40 HA3 -0.02 0.18 0.83 -0.51 4.01 4.49 2jngA11 ASP 41 H -0.14 0.34 -0.19 -0.55 8.40 7.86 2jngA11 ASP 41 HA -0.05 0.07 0.68 -0.75 4.63 4.58 2jngA11 ASP 41 HB2 -0.52 0.18 0.24 -0.04 2.71 2.57 2jngA11 ASP 41 HB3 -0.42 -0.05 0.01 -0.04 2.70 2.19 2jngA11 GLU 42 H 0.11 0.14 0.31 -0.55 8.60 8.61 2jngA11 GLU 42 HA 0.36 0.26 1.22 -0.75 4.29 5.37 2jngA11 GLU 42 HB2 0.11 -0.04 0.16 -0.04 2.09 2.27 2jngA11 GLU 42 HB3 0.13 0.07 0.17 -0.04 1.99 2.32 2jngA11 GLU 42 HG2 0.13 -0.03 -0.04 -0.04 2.34 2.36 2jngA11 GLU 42 HG3 0.08 0.17 -0.12 -0.04 2.34 2.43 2jngA11 GLY 43 H 0.18 0.77 0.44 -0.55 8.43 9.28 2jngA11 GLY 43 HA2 0.05 -0.11 1.03 -0.51 4.01 4.47 2jngA11 GLY 43 HA3 -0.23 0.06 0.31 -0.51 4.01 3.64 2jngA11 GLU 44 H -0.15 0.84 0.41 -0.55 8.60 9.16 2jngA11 GLU 44 HA -0.00 0.16 1.08 -0.75 4.29 4.77 2jngA11 GLU 44 HB2 0.07 -0.02 -0.09 -0.04 2.09 2.01 2jngA11 GLU 44 HB3 0.06 -0.03 0.01 -0.04 1.99 1.99 2jngA11 GLU 44 HG2 0.04 0.05 -0.23 -0.04 2.34 2.16 2jngA11 GLU 44 HG3 0.04 0.07 -0.21 -0.04 2.34 2.20 2jngA11 PHE 45 H 0.10 0.54 0.09 -0.55 8.34 8.52 2jngA11 PHE 45 HA -0.19 0.03 0.59 -0.75 4.62 4.29 2jngA11 PHE 45 HB2 -0.11 0.02 -0.03 -0.04 3.15 2.99 2jngA11 PHE 45 HB3 -0.06 0.02 0.12 -0.04 3.06 3.10 2jngA11 PHE 45 HD2 -0.11 -0.11 -0.39 -0.04 7.28 6.62 2jngA11 PHE 45 HE2 -0.25 -0.05 -0.23 -0.04 7.38 6.81 2jngA11 PHE 45 HZ 0.01 -0.00 -0.17 -0.04 7.32 7.12 2jngA11 ARG 46 H -0.45 0.33 0.36 -0.55 8.46 8.14 2jngA11 ARG 46 HA -0.03 0.17 0.97 -0.75 4.34 4.70 2jngA11 ARG 46 HB2 -0.17 0.06 0.11 -0.04 1.90 1.86 2jngA11 ARG 46 HB3 -0.09 0.00 0.02 -0.04 1.80 1.69 2jngA11 ARG 46 HG2 -0.08 0.02 -0.26 -0.04 1.67 1.31 2jngA11 ARG 46 HG3 -0.14 -0.02 0.01 -0.04 1.67 1.47 2jngA11 ARG 46 HD2 -0.14 0.02 -0.06 -0.04 3.22 3.00 2jngA11 ARG 46 HD3 -0.11 -0.05 -0.07 -0.04 3.22 2.95 2jngA11 GLN 47 H -0.45 0.33 0.32 -0.55 8.47 8.13 2jngA11 GLN 47 HA -0.00 0.18 0.71 -0.75 4.36 4.49 2jngA11 GLN 47 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 2jngA11 GLN 47 HB3 -0.04 0.09 -0.21 -0.04 2.02 1.83 2jngA11 GLN 47 HG2 -0.12 -0.09 0.01 -0.04 2.40 2.17 2jngA11 GLN 47 HG3 0.00 0.02 -0.15 -0.04 2.39 2.23 2jngA11 GLN 47 HE21 0.00 0.03 -0.07 -0.04 6.97 6.89 2jngA11 GLN 47 HE22 -0.03 -0.00 -0.07 -0.04 7.69 7.55 2jngA11 SER 48 H 0.08 0.25 0.21 -0.55 8.46 8.45 2jngA11 SER 48 HA -0.01 0.06 0.94 -0.75 4.49 4.73 2jngA11 SER 48 HB2 0.35 0.05 -0.06 -0.04 3.95 4.26 2jngA11 SER 48 HB3 0.63 0.09 0.01 -0.04 3.93 4.62 2jngA11 ASN 49 H 0.13 0.45 0.17 -0.55 8.53 8.75 2jngA11 ASN 49 HA 0.06 0.09 0.89 -0.75 4.76 5.04 2jngA11 ASN 49 HB2 0.03 0.23 0.20 -0.04 2.88 3.30 2jngA11 ASN 49 HB3 -0.00 -0.06 0.04 -0.04 2.79 2.72 2jngA11 ASN 49 HD21 -0.12 -0.02 -0.07 -0.04 7.03 6.77 2jngA11 ASN 49 HD22 -0.14 -0.02 -0.02 -0.04 7.74 7.52 2jngA11 ASN 50 H 0.06 0.20 0.09 -0.55 8.53 8.34 2jngA11 ASN 50 HA 0.05 0.06 0.34 -0.75 4.76 4.45 2jngA11 ASN 50 HB2 0.01 0.05 0.08 -0.04 2.88 2.99 2jngA11 ASN 50 HB3 0.02 0.02 0.08 -0.04 2.79 2.87 2jngA11 ASN 50 HD21 0.01 -0.01 -0.14 -0.04 7.03 6.85 2jngA11 ASN 50 HD22 0.00 0.03 -0.13 -0.04 7.74 7.60 2jngA11 GLY 51 H 0.03 0.07 0.16 -0.55 8.43 8.14 2jngA11 GLY 51 HA2 -0.04 0.21 0.76 -0.51 4.01 4.43 2jngA11 GLY 51 HA3 -0.05 -0.05 0.35 -0.51 4.01 3.75 2jngA11 VAL 52 H 0.14 0.62 0.13 -0.55 8.24 8.58 2jngA11 VAL 52 HA 0.05 0.18 0.93 -0.75 4.13 4.55 2jngA11 VAL 52 HB 0.04 -0.01 0.14 -0.04 2.12 2.26 2jngA11 VAL 52 HG13 0.01 -0.04 -0.09 -0.04 0.97 0.81 2jngA11 VAL 52 HG23 0.04 0.05 -0.02 -0.04 0.95 0.98 2jngA11 PRO 53 HA 0.50 -0.06 0.39 -0.51 4.44 4.75 2jngA11 PRO 53 HB2 0.12 0.07 0.06 -0.04 2.28 2.49 2jngA11 PRO 53 HB3 0.06 -0.08 0.09 -0.04 2.02 2.05 2jngA11 PRO 53 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2jngA11 PRO 53 HG3 0.04 -0.00 0.10 -0.04 2.03 2.13 2jngA11 PRO 53 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 2jngA11 PRO 53 HD3 0.06 0.14 0.22 -0.04 3.65 4.03 2jngA11 PRO 54 HA -0.02 0.02 0.32 -0.51 4.44 4.25 2jngA11 PRO 54 HB2 -0.41 -0.00 -0.01 -0.04 2.28 1.82 2jngA11 PRO 54 HB3 -0.40 0.02 0.05 -0.04 2.02 1.64 2jngA11 PRO 54 HG2 -0.08 0.02 0.02 -0.04 2.03 1.95 2jngA11 PRO 54 HG3 -0.17 0.04 0.03 -0.04 2.03 1.89 2jngA11 PRO 54 HD2 0.06 0.01 -0.08 -0.04 3.68 3.63 2jngA11 PRO 54 HD3 0.02 0.10 0.09 -0.04 3.65 3.81 2jngA11 VAL 55 H -0.01 0.22 0.34 -0.55 8.24 8.24 2jngA11 VAL 55 HA -0.09 0.06 0.97 -0.75 4.13 4.32 2jngA11 VAL 55 HB -0.87 0.13 -0.03 -0.04 2.12 1.31 2jngA11 VAL 55 HG13 -0.53 0.07 -0.04 -0.04 0.97 0.43 2jngA11 VAL 55 HG23 -0.75 -0.00 -0.04 -0.04 0.95 0.11 2jngA11 GLN 56 H -0.18 0.47 0.19 -0.55 8.47 8.41 2jngA11 GLN 56 HA -0.25 0.15 0.71 -0.75 4.36 4.22 2jngA11 GLN 56 HB2 0.11 -0.01 -0.05 -0.04 2.15 2.16 2jngA11 GLN 56 HB3 -0.14 -0.03 0.16 -0.04 2.02 1.97 2jngA11 GLN 56 HG2 -0.13 0.01 -0.09 -0.04 2.40 2.14 2jngA11 GLN 56 HG3 -0.24 -0.01 -0.26 -0.04 2.39 1.84 2jngA11 GLN 56 HE21 -1.04 0.00 -0.13 -0.04 6.97 5.75 2jngA11 GLN 56 HE22 -0.10 0.01 -0.10 -0.04 7.69 7.46 2jngA11 VAL 57 H -0.33 0.62 0.38 -0.55 8.24 8.36 2jngA11 VAL 57 HA -0.46 0.14 1.11 -0.75 4.13 4.17 2jngA11 VAL 57 HB -0.66 0.03 0.06 -0.04 2.12 1.51 2jngA11 VAL 57 HG13 -1.21 0.01 -0.33 -0.04 0.97 -0.61 2jngA11 VAL 57 HG23 -0.45 -0.00 -0.26 -0.04 0.95 0.19 2jngA11 PHE 58 H -0.23 0.58 0.29 -0.55 8.34 8.43 2jngA11 PHE 58 HA -0.23 0.15 0.93 -0.75 4.62 4.71 2jngA11 PHE 58 HB2 -0.17 0.01 -0.00 -0.04 3.15 2.95 2jngA11 PHE 58 HB3 -0.17 -0.00 0.15 -0.04 3.06 3.00 2jngA11 PHE 58 HD2 -0.07 -0.07 -0.20 -0.04 7.28 6.89 2jngA11 PHE 58 HE2 -0.02 0.06 -0.20 -0.04 7.38 7.19 2jngA11 PHE 58 HZ -0.01 0.07 -0.10 -0.04 7.32 7.24 2jngA11 TRP 59 H -0.39 0.68 0.23 -0.55 7.97 7.95 2jngA11 TRP 59 HA -0.18 0.03 0.67 -0.75 4.62 4.39 2jngA11 TRP 59 HB2 -0.26 0.09 0.25 -0.04 3.23 3.27 2jngA11 TRP 59 HB3 -0.17 -0.09 0.02 -0.04 3.23 2.94 2jngA11 TRP 59 HD1 -0.08 0.10 -0.08 -0.04 7.22 7.12 2jngA11 TRP 59 HE1 0.16 0.01 -0.12 -0.04 10.20 10.21 2jngA11 TRP 59 HE3 -0.06 -0.01 -0.61 -0.04 7.59 6.87 2jngA11 TRP 59 HZ2 0.04 0.00 -0.15 -0.04 7.44 7.29 2jngA11 TRP 59 HZ3 0.01 0.07 -0.24 -0.04 7.13 6.93 2jngA11 TRP 59 HH2 0.02 0.00 -0.26 -0.04 7.19 6.92 2jngA11 GLU 60 H 0.05 0.31 0.55 -0.55 8.60 8.96 2jngA11 GLU 60 HA -0.12 0.09 0.22 -0.75 4.29 3.73 2jngA11 GLU 60 HB2 0.07 0.08 0.14 -0.04 2.09 2.34 2jngA11 GLU 60 HB3 0.08 0.04 0.04 -0.04 1.99 2.11 2jngA11 GLU 60 HG2 0.21 0.03 -0.01 -0.04 2.34 2.53 2jngA11 GLU 60 HG3 0.08 -0.11 0.18 -0.04 2.34 2.45 2jngA11 SER 61 H 0.08 0.27 0.10 -0.55 8.46 8.36 2jngA11 SER 61 HA 0.01 0.12 0.41 -0.75 4.49 4.27 2jngA11 SER 61 HB2 -0.02 0.06 0.06 -0.04 3.95 4.00 2jngA11 SER 61 HB3 0.02 0.01 0.20 -0.04 3.93 4.13 2jngA11 THR 62 H -0.02 -0.05 -0.33 -0.55 8.28 7.33 2jngA11 THR 62 HA -0.06 0.18 0.70 -0.75 4.39 4.45 2jngA11 THR 62 HB -0.06 -0.11 0.11 -0.04 4.32 4.22 2jngA11 THR 62 HG23 -0.11 0.02 -0.03 -0.04 1.22 1.06 2jngA11 GLY 63 H -0.19 0.43 0.18 -0.55 8.43 8.31 2jngA11 GLY 63 HA2 -0.21 0.03 0.27 -0.51 4.01 3.59 2jngA11 GLY 63 HA3 -0.03 0.19 0.84 -0.51 4.01 4.50 2jngA11 ARG 64 H -0.19 0.03 0.17 -0.55 8.46 7.93 2jngA11 ARG 64 HA 0.04 0.20 0.93 -0.75 4.34 4.75 2jngA11 ARG 64 HB2 -0.01 -0.06 -0.05 -0.04 1.90 1.74 2jngA11 ARG 64 HB3 -0.00 0.08 0.07 -0.04 1.80 1.91 2jngA11 ARG 64 HG2 -0.00 0.09 -0.17 -0.04 1.67 1.55 2jngA11 ARG 64 HG3 -0.04 -0.02 -0.42 -0.04 1.67 1.15 2jngA11 ARG 64 HD2 -0.02 0.00 -0.03 -0.04 3.22 3.13 2jngA11 ARG 64 HD3 -0.03 0.02 -0.08 -0.04 3.22 3.09 2jngA11 THR 65 H 0.04 0.15 0.16 -0.55 8.28 8.09 2jngA11 THR 65 HA -0.05 0.25 1.03 -0.75 4.39 4.86 2jngA11 THR 65 HB -0.25 -0.00 -0.05 -0.04 4.32 3.98 2jngA11 THR 65 HG23 0.09 0.00 -0.12 -0.04 1.22 1.15 2jngA11 TYR 66 H -0.10 0.61 0.36 -0.55 8.29 8.61 2jngA11 TYR 66 HA -0.22 0.10 0.61 -0.75 4.56 4.30 2jngA11 TYR 66 HB2 0.13 0.07 -0.23 -0.04 3.06 2.99 2jngA11 TYR 66 HB3 0.49 -0.04 -0.05 -0.04 2.98 3.33 2jngA11 TYR 66 HD2 0.17 -0.03 -0.10 -0.04 7.15 7.15 2jngA11 TYR 66 HE2 0.14 -0.05 -0.03 -0.04 6.85 6.87 2jngA11 TRP 67 H -0.58 0.16 0.12 -0.55 7.97 7.11 2jngA11 TRP 67 HA -0.26 0.65 1.09 -0.75 4.62 5.34 2jngA11 TRP 67 HB2 -0.32 -0.02 0.17 -0.04 3.23 3.02 2jngA11 TRP 67 HB3 -0.21 -0.05 0.04 -0.04 3.23 2.98 2jngA11 TRP 67 HD1 -0.17 -0.03 -0.71 -0.04 7.22 6.27 2jngA11 TRP 67 HE1 -0.08 0.01 -0.19 -0.04 10.20 9.89 2jngA11 TRP 67 HE3 -0.11 -0.00 0.02 -0.04 7.59 7.45 2jngA11 TRP 67 HZ2 -0.03 0.01 -0.08 -0.04 7.44 7.30 2jngA11 TRP 67 HZ3 -0.02 0.01 -0.02 -0.04 7.13 7.06 2jngA11 TRP 67 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 2jngA11 VAL 68 H -0.08 0.38 0.26 -0.55 8.24 8.25 2jngA11 VAL 68 HA -0.07 0.18 0.76 -0.75 4.13 4.25 2jngA11 VAL 68 HB 0.05 0.04 -0.15 -0.04 2.12 2.02 2jngA11 VAL 68 HG13 0.28 -0.04 -0.02 -0.04 0.97 1.15 2jngA11 VAL 68 HG23 0.46 0.02 -0.17 -0.04 0.95 1.22 2jngA11 HIS 69 H -0.18 0.13 0.08 -0.55 8.41 7.90 2jngA11 HIS 69 HA -0.07 0.33 0.95 -0.75 4.63 5.09 2jngA11 HIS 69 HB2 -0.41 -0.02 0.06 -0.04 3.26 2.85 2jngA11 HIS 69 HB3 -0.14 -0.05 0.02 -0.04 3.20 2.99 2jngA11 HIS 69 HD2 0.02 0.16 -0.28 -0.04 6.97 6.83 2jngA11 HIS 69 HE1 0.10 0.02 -0.05 -0.04 7.75 7.77 2jngA11 TRP 70 H 0.29 0.29 0.13 -0.55 7.97 8.14 2jngA11 TRP 70 HA 0.08 0.11 0.22 -0.75 4.62 4.28 2jngA11 TRP 70 HB2 0.05 -0.11 0.12 -0.04 3.23 3.26 2jngA11 TRP 70 HB3 0.00 0.08 0.07 -0.04 3.23 3.35 2jngA11 TRP 70 HD1 0.06 -0.16 0.09 -0.04 7.22 7.17 2jngA11 TRP 70 HE1 0.05 0.44 -0.03 -0.04 10.20 10.61 2jngA11 TRP 70 HE3 -0.00 -0.10 -0.21 -0.04 7.59 7.24 2jngA11 TRP 70 HZ2 0.09 0.03 -0.09 -0.04 7.44 7.43 2jngA11 TRP 70 HZ3 -0.02 0.21 -0.14 -0.04 7.13 7.15 2jngA11 TRP 70 HH2 0.26 0.02 -0.06 -0.04 7.19 7.37 2jngA11 HIS 71 H 0.21 0.08 -0.22 -0.55 8.41 7.94 2jngA11 HIS 71 HA 0.35 0.05 0.21 -0.75 4.63 4.48 2jngA11 HIS 71 HB2 0.20 0.04 0.07 -0.04 3.26 3.53 2jngA11 HIS 71 HB3 0.17 -0.05 0.08 -0.04 3.20 3.36 2jngA11 HIS 71 HD2 0.11 0.02 -0.39 -0.04 6.97 6.66 2jngA11 HIS 71 HE1 0.03 0.03 -0.05 -0.04 7.75 7.71 2jngA11 MET 72 H -0.04 0.42 -0.62 -0.55 8.47 7.68 2jngA11 MET 72 HA 0.19 0.20 0.82 -0.75 4.52 4.98 2jngA11 MET 72 HB2 0.05 -0.08 0.04 -0.04 2.15 2.12 2jngA11 MET 72 HB3 -0.09 -0.04 -0.11 -0.04 2.03 1.75 2jngA11 MET 72 HG2 -0.01 0.41 -0.05 -0.04 2.63 2.94 2jngA11 MET 72 HG3 0.04 -0.07 -0.08 -0.04 2.56 2.41 2jngA11 MET 72 HE3 -0.31 0.02 -0.11 -0.04 2.10 1.66 2jngA11 LEU 73 H 0.24 0.46 -0.11 -0.55 8.37 8.41 2jngA11 LEU 73 HA 0.24 0.23 0.98 -0.75 4.35 5.05 2jngA11 LEU 73 HB2 0.15 0.13 0.07 -0.04 1.64 1.94 2jngA11 LEU 73 HB3 0.15 -0.00 -0.14 -0.04 1.64 1.60 2jngA11 LEU 73 HG 0.31 -0.03 -0.19 -0.04 1.64 1.69 2jngA11 LEU 73 HD13 0.15 -0.02 -0.35 -0.04 0.93 0.67 2jngA11 LEU 73 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.65 2jngA11 GLU 74 H 0.21 0.74 0.36 -0.55 8.60 9.37 2jngA11 GLU 74 HA 0.35 0.18 0.96 -0.75 4.29 5.03 2jngA11 GLU 74 HB2 0.19 0.02 -0.01 -0.04 2.09 2.26 2jngA11 GLU 74 HB3 0.16 -0.04 0.10 -0.04 1.99 2.16 2jngA11 GLU 74 HG2 0.13 0.05 -0.24 -0.04 2.34 2.24 2jngA11 GLU 74 HG3 0.21 -0.04 0.07 -0.04 2.34 2.54 2jngA11 ILE 75 H 0.17 0.16 0.13 -0.55 8.25 8.16 2jngA11 ILE 75 HA 0.02 0.21 0.66 -0.75 4.18 4.31 2jngA11 ILE 75 HB -0.05 0.07 0.02 -0.04 1.89 1.89 2jngA11 ILE 75 HG12 -0.08 -0.50 -0.20 -0.04 1.49 0.67 2jngA11 ILE 75 HG13 -0.11 0.10 0.01 -0.04 1.21 1.17 2jngA11 ILE 75 HG23 0.14 -0.00 0.07 -0.04 0.93 1.10 2jngA11 ILE 75 HD13 -0.20 0.04 -0.14 -0.04 0.88 0.54 2jngA11 LEU 76 H 0.01 0.68 0.23 -0.55 8.37 8.74 2jngA11 LEU 76 HA 0.03 0.12 0.85 -0.75 4.35 4.59 2jngA11 LEU 76 HB2 0.05 0.15 0.04 -0.04 1.64 1.84 2jngA11 LEU 76 HB3 0.05 -0.06 0.23 -0.04 1.64 1.82 2jngA11 LEU 76 HG 0.06 -0.00 -0.10 -0.04 1.64 1.56 2jngA11 LEU 76 HD13 0.09 -0.04 -0.54 -0.04 0.93 0.39 2jngA11 LEU 76 HD23 0.07 0.00 -0.07 -0.04 0.89 0.85 2jngA11 GLY 77 H -0.09 0.18 -0.45 -0.55 8.43 7.53 2jngA11 GLY 77 HA2 -0.11 0.15 0.51 -0.51 4.01 4.05 2jngA11 GLY 77 HA3 -0.33 0.11 0.34 -0.51 4.01 3.61 2jngA11 PHE 78 H 0.06 0.60 -0.02 -0.55 8.34 8.43 2jngA11 PHE 78 HA 0.03 0.00 0.22 -0.75 4.62 4.11 2jngA11 PHE 78 HB2 0.02 0.02 0.16 -0.04 3.15 3.31 2jngA11 PHE 78 HB3 0.02 0.01 0.05 -0.04 3.06 3.09 2jngA11 PHE 78 HD2 0.01 -0.03 -0.06 -0.04 7.28 7.16 2jngA11 PHE 78 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2jngA11 PHE 78 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.25 2jngA11 GLU 79 H -0.06 -0.09 -0.67 -0.55 8.60 7.23 2jngA11 GLU 79 HA 0.04 0.25 0.82 -0.75 4.29 4.65 2jngA11 GLU 79 HB2 -0.09 0.09 -0.07 -0.04 2.09 1.98 2jngA11 GLU 79 HB3 0.01 -0.05 -0.05 -0.04 1.99 1.86 2jngA11 GLU 79 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.27 2jngA11 GLU 79 HG3 0.03 -0.00 -0.06 -0.04 2.34 2.27 2jngA11 GLU 80 H 0.04 -0.04 -0.12 -0.55 8.60 7.93 2jngA11 GLU 80 HA 0.04 0.20 0.41 -0.75 4.29 4.19 2jngA11 GLU 80 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 2jngA11 GLU 80 HB3 0.05 0.04 0.03 -0.04 1.99 2.06 2jngA11 GLU 80 HG2 0.05 0.04 -0.06 -0.04 2.34 2.33 2jngA11 GLU 80 HG3 0.05 -0.03 -0.01 -0.04 2.34 2.30