============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 6 0.840 -7.385 -0.363 -13.441 -99.200 -91.000 PHE 24 1.000 4.248 3.275 6.921 -99.200 -91.000 TYR 30 0.840 -1.835 12.651 3.848 -99.200 -91.000 TYR 34 0.840 6.782 7.794 -3.960 -99.200 -91.000 PHE 56 1.000 7.504 7.734 2.501 -99.200 -91.000 PHE 72 1.000 4.958 -4.551 -8.132 -99.200 -91.000 PHE 73 1.000 0.974 -11.517 -5.244 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jpsA1 MET 1 HA 0.01 -0.02 0.13 -0.75 4.52 3.89 2jpsA1 MET 1 HB2 0.02 0.03 -0.02 -0.04 2.15 2.14 2jpsA1 MET 1 HB3 0.02 -0.18 -0.07 -0.04 2.03 1.76 2jpsA1 MET 1 HG2 0.02 -0.04 -0.01 -0.04 2.63 2.56 2jpsA1 MET 1 HG3 0.02 0.01 0.03 -0.04 2.56 2.58 2jpsA1 MET 1 HE3 0.02 0.01 -0.00 -0.04 2.10 2.08 2jpsA1 SER 2 H 0.02 -0.03 0.04 -0.55 8.46 7.94 2jpsA1 SER 2 HA 0.01 0.28 0.92 -0.75 4.49 4.94 2jpsA1 SER 2 HB2 0.01 -0.10 0.13 -0.04 3.95 3.95 2jpsA1 SER 2 HB3 -0.01 0.06 0.01 -0.04 3.93 3.95 2jpsA1 GLN 3 H 0.02 0.10 0.04 -0.55 8.47 8.08 2jpsA1 GLN 3 HA 0.08 0.21 0.86 -0.75 4.36 4.76 2jpsA1 GLN 3 HB2 -0.00 0.03 0.14 -0.04 2.15 2.28 2jpsA1 GLN 3 HB3 0.00 -0.05 0.12 -0.04 2.02 2.05 2jpsA1 GLN 3 HG2 -0.03 -0.04 -0.61 -0.04 2.40 1.67 2jpsA1 GLN 3 HG3 -0.10 0.10 -0.06 -0.04 2.39 2.30 2jpsA1 GLN 3 HE21 0.02 0.62 0.24 -0.04 6.97 7.81 2jpsA1 GLN 3 HE22 0.03 -0.05 0.07 -0.04 7.69 7.70 2jpsA1 GLU 4 H 0.07 0.26 -0.04 -0.55 8.60 8.34 2jpsA1 GLU 4 HA 0.05 0.19 0.76 -0.75 4.29 4.53 2jpsA1 GLU 4 HB2 0.03 0.03 0.02 -0.04 2.09 2.13 2jpsA1 GLU 4 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 2jpsA1 GLU 4 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 2jpsA1 GLU 4 HG3 0.03 -0.01 0.06 -0.04 2.34 2.38 2jpsA1 GLN 5 H 0.07 0.16 0.07 -0.55 8.47 8.22 2jpsA1 GLN 5 HA -0.03 0.08 0.38 -0.75 4.36 4.03 2jpsA1 GLN 5 HB2 -0.13 0.08 0.06 -0.04 2.15 2.12 2jpsA1 GLN 5 HB3 -0.02 0.05 0.13 -0.04 2.02 2.14 2jpsA1 GLN 5 HG2 0.19 -0.21 0.08 -0.04 2.40 2.42 2jpsA1 GLN 5 HG3 -0.35 0.09 -0.12 -0.04 2.39 1.97 2jpsA1 GLN 5 HE21 0.16 -0.03 0.05 -0.04 6.97 7.11 2jpsA1 GLN 5 HE22 0.10 0.07 0.03 -0.04 7.69 7.85 2jpsA1 TYR 6 H 0.26 0.06 -0.45 -0.55 8.29 7.61 2jpsA1 TYR 6 HA -0.01 0.11 0.44 -0.75 4.56 4.35 2jpsA1 TYR 6 HB2 -0.01 0.00 -0.03 -0.04 3.06 2.98 2jpsA1 TYR 6 HB3 -0.02 0.06 -0.05 -0.04 2.98 2.93 2jpsA1 TYR 6 HD2 -0.01 -0.08 -0.02 -0.04 7.15 6.99 2jpsA1 TYR 6 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.76 2jpsA1 THR 7 H 0.12 0.12 -0.38 -0.55 8.28 7.59 2jpsA1 THR 7 HA 0.06 0.04 0.41 -0.75 4.39 4.14 2jpsA1 THR 7 HB 0.05 0.03 0.27 -0.04 4.32 4.63 2jpsA1 THR 7 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 2jpsA1 GLU 8 H 0.02 0.78 -0.08 -0.55 8.60 8.78 2jpsA1 GLU 8 HA 0.00 0.04 0.41 -0.75 4.29 3.99 2jpsA1 GLU 8 HB2 -0.02 0.07 0.12 -0.04 2.09 2.22 2jpsA1 GLU 8 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.92 2jpsA1 GLU 8 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.27 2jpsA1 GLU 8 HG3 0.01 0.08 -0.04 -0.04 2.34 2.35 2jpsA1 ASN 9 H -0.03 0.43 -0.23 -0.55 8.53 8.16 2jpsA1 ASN 9 HA -0.03 -0.02 0.53 -0.75 4.76 4.50 2jpsA1 ASN 9 HB2 -0.08 0.10 0.18 -0.04 2.88 3.04 2jpsA1 ASN 9 HB3 -0.05 -0.04 0.03 -0.04 2.79 2.69 2jpsA1 ASN 9 HD21 -0.07 -0.03 0.08 -0.04 7.03 6.97 2jpsA1 ASN 9 HD22 -0.07 0.01 0.06 -0.04 7.74 7.69 2jpsA1 LEU 10 H 0.02 0.74 -0.08 -0.55 8.37 8.50 2jpsA1 LEU 10 HA 0.03 -0.01 0.41 -0.75 4.35 4.03 2jpsA1 LEU 10 HB2 0.07 0.06 0.10 -0.04 1.64 1.82 2jpsA1 LEU 10 HB3 0.04 0.00 0.14 -0.04 1.64 1.79 2jpsA1 LEU 10 HG 0.03 -0.07 -0.13 -0.04 1.64 1.43 2jpsA1 LEU 10 HD13 0.05 -0.02 0.05 -0.04 0.93 0.96 2jpsA1 LEU 10 HD23 0.02 0.00 -0.05 -0.04 0.89 0.82 2jpsA1 LYS 11 H 0.01 0.66 -0.28 -0.55 8.42 8.26 2jpsA1 LYS 11 HA -0.00 -0.03 0.32 -0.75 4.32 3.86 2jpsA1 LYS 11 HB2 0.01 0.13 0.11 -0.04 1.87 2.08 2jpsA1 LYS 11 HB3 -0.01 0.09 0.09 -0.04 1.79 1.93 2jpsA1 LYS 11 HG2 -0.03 -0.07 -0.04 -0.04 1.46 1.29 2jpsA1 LYS 11 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.30 2jpsA1 LYS 11 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 2jpsA1 LYS 11 HD3 -0.03 0.00 -0.10 -0.04 1.68 1.51 2jpsA1 LYS 11 HE2 -0.06 0.02 -0.00 -0.04 2.99 2.92 2jpsA1 LYS 11 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 2jpsA1 VAL 12 H -0.01 0.33 -0.48 -0.55 8.24 7.53 2jpsA1 VAL 12 HA -0.03 0.04 0.43 -0.75 4.13 3.81 2jpsA1 VAL 12 HB -0.02 0.11 0.17 -0.04 2.12 2.34 2jpsA1 VAL 12 HG13 -0.02 -0.03 -0.15 -0.04 0.97 0.73 2jpsA1 VAL 12 HG23 -0.02 0.07 0.03 -0.04 0.95 0.98 2jpsA1 ILE 13 H -0.01 0.41 -0.05 -0.55 8.25 8.05 2jpsA1 ILE 13 HA -0.01 0.02 0.41 -0.75 4.18 3.85 2jpsA1 ILE 13 HB 0.02 0.08 0.13 -0.04 1.89 2.08 2jpsA1 ILE 13 HG12 0.01 -0.00 0.02 -0.04 1.49 1.48 2jpsA1 ILE 13 HG13 -0.00 -0.10 0.08 -0.04 1.21 1.15 2jpsA1 ILE 13 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.86 2jpsA1 ILE 13 HD13 0.01 -0.02 -0.08 -0.04 0.88 0.75 2jpsA1 VAL 14 H -0.00 0.70 -0.21 -0.55 8.24 8.18 2jpsA1 VAL 14 HA -0.01 0.03 0.39 -0.75 4.13 3.78 2jpsA1 VAL 14 HB -0.02 0.07 0.12 -0.04 2.12 2.25 2jpsA1 VAL 14 HG13 -0.04 -0.04 -0.00 -0.04 0.97 0.85 2jpsA1 VAL 14 HG23 0.02 -0.05 -0.08 -0.04 0.95 0.80 2jpsA1 ALA 15 H -0.05 0.52 -0.23 -0.55 8.40 8.09 2jpsA1 ALA 15 HA -0.13 -0.01 0.43 -0.75 4.34 3.88 2jpsA1 ALA 15 HB3 -0.07 0.03 0.11 -0.04 1.41 1.44 2jpsA1 GLU 16 H -0.04 0.43 -0.34 -0.55 8.60 8.10 2jpsA1 GLU 16 HA -0.04 -0.01 0.30 -0.75 4.29 3.79 2jpsA1 GLU 16 HB2 -0.03 -0.01 0.11 -0.04 2.09 2.12 2jpsA1 GLU 16 HB3 -0.02 0.18 0.11 -0.04 1.99 2.21 2jpsA1 GLU 16 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.23 2jpsA1 GLU 16 HG3 -0.02 -0.02 0.02 -0.04 2.34 2.27 2jpsA1 LYS 17 H -0.06 0.33 -0.38 -0.55 8.42 7.75 2jpsA1 LYS 17 HA -0.04 0.10 0.59 -0.75 4.32 4.22 2jpsA1 LYS 17 HB2 -0.05 0.10 0.18 -0.04 1.87 2.07 2jpsA1 LYS 17 HB3 -0.06 -0.04 -0.07 -0.04 1.79 1.57 2jpsA1 LYS 17 HG2 -0.02 -0.00 -0.06 -0.04 1.46 1.34 2jpsA1 LYS 17 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 2jpsA1 LYS 17 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 2jpsA1 LYS 17 HD3 -0.02 -0.06 -0.26 -0.04 1.68 1.30 2jpsA1 LYS 17 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 2jpsA1 LYS 17 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 2jpsA1 LEU 18 H -0.17 0.40 0.06 -0.55 8.37 8.12 2jpsA1 LEU 18 HA -0.51 0.00 0.42 -0.75 4.35 3.51 2jpsA1 LEU 18 HB2 -0.30 -0.02 0.20 -0.04 1.64 1.48 2jpsA1 LEU 18 HB3 -0.79 -0.01 0.05 -0.04 1.64 0.84 2jpsA1 LEU 18 HG -0.27 0.04 0.10 -0.04 1.64 1.47 2jpsA1 LEU 18 HD13 -0.23 0.02 -0.15 -0.04 0.93 0.54 2jpsA1 LEU 18 HD23 -0.79 -0.01 -0.01 -0.04 0.89 0.05 2jpsA1 ALA 19 H -0.14 0.71 -0.01 -0.55 8.40 8.42 2jpsA1 ALA 19 HA -0.05 0.07 0.38 -0.75 4.34 3.99 2jpsA1 ALA 19 HB3 -0.05 -0.02 0.00 -0.04 1.41 1.30 2jpsA1 GLY 20 H -0.06 0.12 -0.63 -0.55 8.43 7.32 2jpsA1 GLY 20 HA2 -0.01 0.01 0.43 -0.51 4.01 3.94 2jpsA1 GLY 20 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.75 2jpsA1 ILE 21 H -0.02 0.44 -0.15 -0.55 8.25 7.96 2jpsA1 ILE 21 HA 0.04 -0.05 0.37 -0.75 4.18 3.80 2jpsA1 ILE 21 HB 0.15 0.23 0.14 -0.04 1.89 2.37 2jpsA1 ILE 21 HG12 0.06 -0.13 0.04 -0.04 1.49 1.42 2jpsA1 ILE 21 HG13 -0.00 0.18 0.12 -0.04 1.21 1.47 2jpsA1 ILE 21 HG23 0.19 -0.06 -0.12 -0.04 0.93 0.90 2jpsA1 ILE 21 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.65 2jpsA1 PRO 22 HA 0.03 0.20 0.43 -0.51 4.44 4.59 2jpsA1 PRO 22 HB2 0.02 -0.01 0.02 -0.04 2.28 2.27 2jpsA1 PRO 22 HB3 0.02 0.07 0.14 -0.04 2.02 2.20 2jpsA1 PRO 22 HG2 0.03 -0.05 0.07 -0.04 2.03 2.04 2jpsA1 PRO 22 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 2jpsA1 PRO 22 HD2 0.04 -0.02 0.22 -0.04 3.68 3.89 2jpsA1 PRO 22 HD3 0.03 0.22 0.22 -0.04 3.65 4.07 2jpsA1 ASN 23 H 0.06 0.08 -0.29 -0.55 8.53 7.83 2jpsA1 ASN 23 HA -0.00 0.19 0.71 -0.75 4.76 4.90 2jpsA1 ASN 23 HB2 0.01 -0.05 0.07 -0.04 2.88 2.87 2jpsA1 ASN 23 HB3 -0.06 -0.02 0.19 -0.04 2.79 2.85 2jpsA1 ASN 23 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 2jpsA1 ASN 23 HD22 0.00 0.02 -0.05 -0.04 7.74 7.67 2jpsA1 PHE 24 H 0.13 0.44 -0.68 -0.55 8.34 7.68 2jpsA1 PHE 24 HA -0.03 0.09 0.80 -0.75 4.62 4.72 2jpsA1 PHE 24 HB2 -0.03 -0.13 -0.11 -0.04 3.15 2.84 2jpsA1 PHE 24 HB3 -0.03 0.24 0.17 -0.04 3.06 3.40 2jpsA1 PHE 24 HD2 -0.05 -0.03 -0.20 -0.04 7.28 6.95 2jpsA1 PHE 24 HE2 -0.14 0.11 -0.04 -0.04 7.38 7.26 2jpsA1 PHE 24 HZ -0.38 -0.05 0.01 -0.04 7.32 6.86 2jpsA1 ASN 25 H 0.01 0.07 -0.07 -0.55 8.53 8.00 2jpsA1 ASN 25 HA 0.07 0.24 0.74 -0.75 4.76 5.07 2jpsA1 ASN 25 HB2 0.02 -0.06 0.08 -0.04 2.88 2.88 2jpsA1 ASN 25 HB3 0.03 -0.02 -0.03 -0.04 2.79 2.72 2jpsA1 ASN 25 HD21 0.02 -0.09 -0.12 -0.04 7.03 6.81 2jpsA1 ASN 25 HD22 0.02 0.10 -0.04 -0.04 7.74 7.79 2jpsA1 GLU 26 H 0.03 0.05 0.07 -0.55 8.60 8.20 2jpsA1 GLU 26 HA 0.08 0.16 0.80 -0.75 4.29 4.58 2jpsA1 GLU 26 HB2 0.03 0.01 0.04 -0.04 2.09 2.13 2jpsA1 GLU 26 HB3 0.04 0.04 -0.03 -0.04 1.99 1.99 2jpsA1 GLU 26 HG2 0.07 -0.07 0.07 -0.04 2.34 2.37 2jpsA1 GLU 26 HG3 0.06 0.04 0.08 -0.04 2.34 2.49 2jpsA1 ASP 27 H 0.16 0.15 0.13 -0.55 8.40 8.28 2jpsA1 ASP 27 HA 0.31 -0.07 0.32 -0.75 4.63 4.44 2jpsA1 ASP 27 HB2 0.09 0.17 -0.51 -0.04 2.71 2.41 2jpsA1 ASP 27 HB3 0.13 0.00 0.20 -0.04 2.70 2.99 2jpsA1 ILE 28 H 0.12 0.06 -0.23 -0.55 8.25 7.64 2jpsA1 ILE 28 HA -0.03 0.24 0.67 -0.75 4.18 4.31 2jpsA1 ILE 28 HB 0.16 0.16 -0.40 -0.04 1.89 1.76 2jpsA1 ILE 28 HG12 -0.40 0.01 -0.23 -0.04 1.49 0.83 2jpsA1 ILE 28 HG13 -0.07 0.24 -0.31 -0.04 1.21 1.03 2jpsA1 ILE 28 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 2jpsA1 ILE 28 HD13 -0.17 -0.04 -0.18 -0.04 0.88 0.45 2jpsA1 LYS 29 H -0.09 0.06 0.06 -0.55 8.42 7.90 2jpsA1 LYS 29 HA -0.14 0.17 0.52 -0.75 4.32 4.12 2jpsA1 LYS 29 HB2 -0.49 -0.05 0.11 -0.04 1.87 1.40 2jpsA1 LYS 29 HB3 -0.30 0.05 0.02 -0.04 1.79 1.52 2jpsA1 LYS 29 HG2 -0.12 0.06 -0.01 -0.04 1.46 1.35 2jpsA1 LYS 29 HG3 -0.12 -0.03 0.03 -0.04 1.46 1.30 2jpsA1 LYS 29 HD2 -0.17 0.00 0.00 -0.04 1.69 1.48 2jpsA1 LYS 29 HD3 -0.09 0.06 -0.01 -0.04 1.68 1.60 2jpsA1 LYS 29 HE2 -0.06 0.08 0.02 -0.04 2.99 2.99 2jpsA1 LYS 29 HE3 -0.15 -0.11 0.05 -0.04 2.99 2.73 2jpsA1 TYR 30 H -0.15 0.02 -0.15 -0.55 8.29 7.46 2jpsA1 TYR 30 HA 0.06 0.11 0.42 -0.75 4.56 4.40 2jpsA1 TYR 30 HB2 0.09 -0.00 -0.01 -0.04 3.06 3.10 2jpsA1 TYR 30 HB3 0.10 0.07 0.02 -0.04 2.98 3.12 2jpsA1 TYR 30 HD2 0.05 -0.04 0.03 -0.04 7.15 7.15 2jpsA1 TYR 30 HE2 0.03 0.03 0.01 -0.04 6.85 6.88 2jpsA1 VAL 31 H 0.11 0.10 -0.65 -0.55 8.24 7.25 2jpsA1 VAL 31 HA 0.27 0.06 0.42 -0.75 4.13 4.13 2jpsA1 VAL 31 HB -0.07 0.27 0.13 -0.04 2.12 2.40 2jpsA1 VAL 31 HG13 -0.24 0.04 0.02 -0.04 0.97 0.74 2jpsA1 VAL 31 HG23 -0.62 -0.02 0.05 -0.04 0.95 0.32 2jpsA1 ALA 32 H -0.02 0.28 -0.45 -0.55 8.40 7.67 2jpsA1 ALA 32 HA -0.03 0.05 0.40 -0.75 4.34 4.00 2jpsA1 ALA 32 HB3 -0.05 0.05 0.06 -0.04 1.41 1.43 2jpsA1 GLU 33 H 0.07 0.31 -0.28 -0.55 8.60 8.16 2jpsA1 GLU 33 HA 0.07 0.02 0.37 -0.75 4.29 4.00 2jpsA1 GLU 33 HB2 0.15 0.17 0.15 -0.04 2.09 2.53 2jpsA1 GLU 33 HB3 0.12 -0.01 -0.01 -0.04 1.99 2.05 2jpsA1 GLU 33 HG2 0.05 -0.03 0.02 -0.04 2.34 2.34 2jpsA1 GLU 33 HG3 0.04 0.11 0.07 -0.04 2.34 2.52 2jpsA1 TYR 34 H 0.28 0.34 -0.25 -0.55 8.29 8.10 2jpsA1 TYR 34 HA 0.08 0.03 0.38 -0.75 4.56 4.30 2jpsA1 TYR 34 HB2 0.16 0.02 0.08 -0.04 3.06 3.27 2jpsA1 TYR 34 HB3 0.23 0.13 0.11 -0.04 2.98 3.40 2jpsA1 TYR 34 HD2 0.21 -0.02 0.04 -0.04 7.15 7.33 2jpsA1 TYR 34 HE2 0.01 0.04 -0.08 -0.04 6.85 6.77 2jpsA1 ILE 35 H 0.10 0.40 -0.31 -0.55 8.25 7.89 2jpsA1 ILE 35 HA -0.17 0.00 0.37 -0.75 4.18 3.63 2jpsA1 ILE 35 HB -0.00 0.12 0.20 -0.04 1.89 2.18 2jpsA1 ILE 35 HG12 -0.05 -0.06 0.01 -0.04 1.49 1.34 2jpsA1 ILE 35 HG13 0.01 0.19 0.11 -0.04 1.21 1.47 2jpsA1 ILE 35 HG23 0.01 -0.02 -0.15 -0.04 0.93 0.72 2jpsA1 ILE 35 HD13 -0.06 -0.03 -0.11 -0.04 0.88 0.64 2jpsA1 VAL 36 H 0.04 0.71 -0.11 -0.55 8.24 8.33 2jpsA1 VAL 36 HA 0.02 -0.01 0.37 -0.75 4.13 3.76 2jpsA1 VAL 36 HB 0.05 0.12 0.15 -0.04 2.12 2.40 2jpsA1 VAL 36 HG13 0.04 -0.04 -0.02 -0.04 0.97 0.91 2jpsA1 VAL 36 HG23 0.03 0.04 -0.11 -0.04 0.95 0.87 2jpsA1 LEU 37 H 0.10 0.63 -0.21 -0.55 8.37 8.34 2jpsA1 LEU 37 HA 0.07 -0.03 0.36 -0.75 4.35 3.99 2jpsA1 LEU 37 HB2 0.17 0.13 0.16 -0.04 1.64 2.06 2jpsA1 LEU 37 HB3 0.26 0.08 0.10 -0.04 1.64 2.05 2jpsA1 LEU 37 HG 0.09 -0.03 0.04 -0.04 1.64 1.69 2jpsA1 LEU 37 HD13 0.07 -0.01 -0.01 -0.04 0.93 0.95 2jpsA1 LEU 37 HD23 0.12 -0.00 -0.03 -0.04 0.89 0.93 2jpsA1 LEU 38 H 0.03 0.60 -0.23 -0.55 8.37 8.23 2jpsA1 LEU 38 HA 0.05 0.01 0.40 -0.75 4.35 4.06 2jpsA1 LEU 38 HB2 -0.07 0.18 0.18 -0.04 1.64 1.89 2jpsA1 LEU 38 HB3 -0.01 -0.15 0.03 -0.04 1.64 1.47 2jpsA1 LEU 38 HG -0.11 0.15 0.06 -0.04 1.64 1.70 2jpsA1 LEU 38 HD13 -0.78 -0.02 -0.03 -0.04 0.93 0.06 2jpsA1 LEU 38 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.94 2jpsA1 ILE 39 H 0.00 0.56 -0.15 -0.55 8.25 8.11 2jpsA1 ILE 39 HA -0.12 -0.13 0.35 -0.75 4.18 3.52 2jpsA1 ILE 39 HB -0.02 0.10 0.20 -0.04 1.89 2.13 2jpsA1 ILE 39 HG12 0.04 0.20 0.04 -0.04 1.49 1.73 2jpsA1 ILE 39 HG13 0.04 -0.06 -0.11 -0.04 1.21 1.04 2jpsA1 ILE 39 HG23 -0.13 -0.00 -0.13 -0.04 0.93 0.62 2jpsA1 ILE 39 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.73 2jpsA1 VAL 40 H -0.01 0.87 -0.07 -0.55 8.24 8.48 2jpsA1 VAL 40 HA -0.07 -0.00 0.32 -0.75 4.13 3.63 2jpsA1 VAL 40 HB 0.01 0.10 0.12 -0.04 2.12 2.30 2jpsA1 VAL 40 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 2jpsA1 VAL 40 HG23 0.01 -0.05 -0.04 -0.04 0.95 0.84 2jpsA1 ASN 41 H -0.00 0.44 -0.32 -0.55 8.53 8.10 2jpsA1 ASN 41 HA -0.01 -0.03 0.37 -0.75 4.76 4.34 2jpsA1 ASN 41 HB2 0.02 0.15 0.22 -0.04 2.88 3.22 2jpsA1 ASN 41 HB3 0.01 -0.09 0.00 -0.04 2.79 2.67 2jpsA1 ASN 41 HD21 0.07 0.12 -0.18 -0.04 7.03 7.00 2jpsA1 ASN 41 HD22 0.06 -0.11 -0.06 -0.04 7.74 7.59 2jpsA1 GLY 42 H -0.05 0.29 -0.37 -0.55 8.43 7.75 2jpsA1 GLY 42 HA2 -0.07 0.10 0.43 -0.51 4.01 3.96 2jpsA1 GLY 42 HA3 -0.04 -0.09 0.28 -0.51 4.01 3.65 2jpsA1 GLY 43 H -0.05 0.07 0.14 -0.55 8.43 8.04 2jpsA1 GLY 43 HA2 -0.36 -0.04 0.29 -0.51 4.01 3.39 2jpsA1 GLY 43 HA3 -0.47 0.26 0.92 -0.51 4.01 4.21 2jpsA1 THR 44 H 0.12 0.12 0.05 -0.55 8.28 8.01 2jpsA1 THR 44 HA 0.23 0.27 0.90 -0.75 4.39 5.03 2jpsA1 THR 44 HB 0.07 -0.17 0.11 -0.04 4.32 4.29 2jpsA1 THR 44 HG23 0.04 0.07 -0.12 -0.04 1.22 1.17 2jpsA1 VAL 45 H 0.16 0.34 0.06 -0.55 8.24 8.25 2jpsA1 VAL 45 HA -0.20 0.07 0.28 -0.75 4.13 3.52 2jpsA1 VAL 45 HB -0.19 -0.00 0.08 -0.04 2.12 1.97 2jpsA1 VAL 45 HG13 -0.22 0.01 -0.07 -0.04 0.97 0.66 2jpsA1 VAL 45 HG23 -1.21 0.04 -0.00 -0.04 0.95 -0.26 2jpsA1 GLU 46 H 0.00 0.09 -0.32 -0.55 8.60 7.83 2jpsA1 GLU 46 HA -0.01 0.11 0.43 -0.75 4.29 4.07 2jpsA1 GLU 46 HB2 0.01 -0.05 0.10 -0.04 2.09 2.11 2jpsA1 GLU 46 HB3 0.01 0.08 -0.01 -0.04 1.99 2.02 2jpsA1 GLU 46 HG2 -0.02 -0.05 -0.01 -0.04 2.34 2.22 2jpsA1 GLU 46 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 2jpsA1 SER 47 H 0.04 0.08 -0.07 -0.55 8.46 7.96 2jpsA1 SER 47 HA 0.03 0.09 0.44 -0.75 4.49 4.29 2jpsA1 SER 47 HB2 0.04 0.03 0.03 -0.04 3.95 4.02 2jpsA1 SER 47 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 2jpsA1 VAL 48 H 0.06 0.81 -0.13 -0.55 8.24 8.43 2jpsA1 VAL 48 HA 0.00 0.06 0.44 -0.75 4.13 3.87 2jpsA1 VAL 48 HB 0.08 -0.01 -0.04 -0.04 2.12 2.11 2jpsA1 VAL 48 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 2jpsA1 VAL 48 HG23 0.17 -0.05 -0.18 -0.04 0.95 0.86 2jpsA1 VAL 49 H -0.00 0.60 -0.19 -0.55 8.24 8.09 2jpsA1 VAL 49 HA 0.00 0.03 0.48 -0.75 4.13 3.89 2jpsA1 VAL 49 HB -0.01 0.11 0.22 -0.04 2.12 2.39 2jpsA1 VAL 49 HG13 0.00 -0.02 -0.03 -0.04 0.97 0.87 2jpsA1 VAL 49 HG23 -0.06 -0.07 0.02 -0.04 0.95 0.80 2jpsA1 ASP 50 H 0.01 0.56 -0.11 -0.55 8.40 8.32 2jpsA1 ASP 50 HA 0.03 0.03 0.43 -0.75 4.63 4.36 2jpsA1 ASP 50 HB2 0.02 0.06 0.18 -0.04 2.71 2.93 2jpsA1 ASP 50 HB3 0.02 -0.01 0.01 -0.04 2.70 2.68 2jpsA1 GLU 51 H 0.04 0.45 -0.28 -0.55 8.60 8.27 2jpsA1 GLU 51 HA 0.10 0.06 0.46 -0.75 4.29 4.14 2jpsA1 GLU 51 HB2 0.06 0.29 0.21 -0.04 2.09 2.60 2jpsA1 GLU 51 HB3 0.13 -0.01 -0.02 -0.04 1.99 2.04 2jpsA1 GLU 51 HG2 0.24 -0.02 0.02 -0.04 2.34 2.54 2jpsA1 GLU 51 HG3 0.10 -0.02 0.02 -0.04 2.34 2.40 2jpsA1 LEU 52 H 0.01 0.43 -0.21 -0.55 8.37 8.06 2jpsA1 LEU 52 HA 0.24 0.02 0.45 -0.75 4.35 4.30 2jpsA1 LEU 52 HB2 0.05 0.08 0.18 -0.04 1.64 1.91 2jpsA1 LEU 52 HB3 0.22 -0.04 0.04 -0.04 1.64 1.82 2jpsA1 LEU 52 HG -0.30 0.01 0.05 -0.04 1.64 1.37 2jpsA1 LEU 52 HD13 -0.05 -0.02 -0.04 -0.04 0.93 0.78 2jpsA1 LEU 52 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 2jpsA1 ALA 53 H 0.07 0.57 -0.21 -0.55 8.40 8.28 2jpsA1 ALA 53 HA 0.11 0.18 0.25 -0.75 4.34 4.14 2jpsA1 ALA 53 HB3 0.05 -0.02 0.08 -0.04 1.41 1.47 2jpsA1 SER 54 H 0.05 0.43 -0.36 -0.55 8.46 8.04 2jpsA1 SER 54 HA 0.01 -0.01 0.32 -0.75 4.49 4.04 2jpsA1 SER 54 HB2 -0.00 -0.07 0.04 -0.04 3.95 3.88 2jpsA1 SER 54 HB3 0.02 0.06 0.14 -0.04 3.93 4.12 2jpsA1 LEU 55 H -0.03 0.25 -0.45 -0.55 8.37 7.59 2jpsA1 LEU 55 HA -0.20 0.10 0.70 -0.75 4.35 4.19 2jpsA1 LEU 55 HB2 -0.22 0.10 0.14 -0.04 1.64 1.63 2jpsA1 LEU 55 HB3 -1.08 -0.05 -0.02 -0.04 1.64 0.45 2jpsA1 LEU 55 HG -0.19 0.02 -0.06 -0.04 1.64 1.37 2jpsA1 LEU 55 HD13 -0.34 -0.01 -0.02 -0.04 0.93 0.52 2jpsA1 LEU 55 HD23 -0.31 -0.02 0.02 -0.04 0.89 0.54 2jpsA1 PHE 56 H -0.05 0.84 0.07 -0.55 8.34 8.65 2jpsA1 PHE 56 HA 0.04 0.09 0.85 -0.75 4.62 4.85 2jpsA1 PHE 56 HB2 0.11 0.10 0.20 -0.04 3.15 3.52 2jpsA1 PHE 56 HB3 0.07 -0.10 0.15 -0.04 3.06 3.15 2jpsA1 PHE 56 HD2 0.12 0.01 0.03 -0.04 7.28 7.41 2jpsA1 PHE 56 HE2 0.25 -0.03 -0.01 -0.04 7.38 7.55 2jpsA1 PHE 56 HZ 0.19 -0.05 -0.06 -0.04 7.32 7.36 2jpsA1 ASP 57 H 0.07 0.27 -0.21 -0.55 8.40 7.97 2jpsA1 ASP 57 HA 0.07 0.12 0.73 -0.75 4.63 4.79 2jpsA1 ASP 57 HB2 0.03 0.28 0.00 -0.04 2.71 2.98 2jpsA1 ASP 57 HB3 0.02 -0.07 0.07 -0.04 2.70 2.69 2jpsA1 SER 58 H 0.08 0.04 -0.39 -0.55 8.46 7.64 2jpsA1 SER 58 HA 0.01 0.16 0.72 -0.75 4.49 4.63 2jpsA1 SER 58 HB2 -0.02 0.01 -0.03 -0.04 3.95 3.87 2jpsA1 SER 58 HB3 0.01 0.02 0.03 -0.04 3.93 3.96 2jpsA1 VAL 59 H 0.01 0.03 -0.02 -0.55 8.24 7.71 2jpsA1 VAL 59 HA -0.02 0.12 0.65 -0.75 4.13 4.13 2jpsA1 VAL 59 HB -0.12 0.05 0.06 -0.04 2.12 2.07 2jpsA1 VAL 59 HG13 0.02 -0.00 -0.05 -0.04 0.97 0.90 2jpsA1 VAL 59 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 2jpsA1 SER 60 H 0.01 0.11 0.13 -0.55 8.46 8.16 2jpsA1 SER 60 HA 0.02 0.11 0.35 -0.75 4.49 4.21 2jpsA1 SER 60 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2jpsA1 SER 60 HB3 0.02 -0.10 0.06 -0.04 3.93 3.87 2jpsA1 ARG 61 H 0.02 0.19 0.18 -0.55 8.46 8.30 2jpsA1 ARG 61 HA 0.04 0.15 0.39 -0.75 4.34 4.16 2jpsA1 ARG 61 HB2 0.02 -0.03 0.15 -0.04 1.90 1.99 2jpsA1 ARG 61 HB3 0.02 -0.00 -0.00 -0.04 1.80 1.77 2jpsA1 ARG 61 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 2jpsA1 ARG 61 HG3 0.03 0.08 0.08 -0.04 1.67 1.82 2jpsA1 ARG 61 HD2 0.02 0.05 0.08 -0.04 3.22 3.33 2jpsA1 ARG 61 HD3 0.02 -0.04 0.07 -0.04 3.22 3.23 2jpsA1 ASP 62 H 0.02 0.08 -0.31 -0.55 8.40 7.65 2jpsA1 ASP 62 HA 0.01 0.05 0.33 -0.75 4.63 4.26 2jpsA1 ASP 62 HB2 0.01 -0.03 0.03 -0.04 2.71 2.68 2jpsA1 ASP 62 HB3 0.01 0.06 -0.03 -0.04 2.70 2.70 2jpsA1 THR 63 H 0.03 0.28 -0.35 -0.55 8.28 7.69 2jpsA1 THR 63 HA 0.05 0.05 0.38 -0.75 4.39 4.11 2jpsA1 THR 63 HB 0.07 0.16 0.02 -0.04 4.32 4.54 2jpsA1 THR 63 HG23 0.17 0.01 -0.10 -0.04 1.22 1.26 2jpsA1 LEU 64 H 0.07 0.32 -0.20 -0.55 8.37 8.01 2jpsA1 LEU 64 HA 0.09 0.05 0.42 -0.75 4.35 4.15 2jpsA1 LEU 64 HB2 0.06 0.07 0.17 -0.04 1.64 1.89 2jpsA1 LEU 64 HB3 0.09 -0.04 0.03 -0.04 1.64 1.68 2jpsA1 LEU 64 HG 0.14 -0.10 -0.03 -0.04 1.64 1.61 2jpsA1 LEU 64 HD13 0.08 0.07 -0.06 -0.04 0.93 0.98 2jpsA1 LEU 64 HD23 0.23 -0.00 -0.05 -0.04 0.89 1.02 2jpsA1 ALA 65 H 0.02 0.67 -0.05 -0.55 8.40 8.50 2jpsA1 ALA 65 HA -0.05 -0.03 0.37 -0.75 4.34 3.88 2jpsA1 ALA 65 HB3 -0.03 0.01 0.06 -0.04 1.41 1.42 2jpsA1 ASN 66 H 0.01 0.53 -0.38 -0.55 8.53 8.14 2jpsA1 ASN 66 HA -0.00 -0.02 0.39 -0.75 4.76 4.37 2jpsA1 ASN 66 HB2 0.01 0.23 0.21 -0.04 2.88 3.29 2jpsA1 ASN 66 HB3 0.00 -0.03 0.00 -0.04 2.79 2.72 2jpsA1 ASN 66 HD21 0.01 -0.04 0.04 -0.04 7.03 6.99 2jpsA1 ASN 66 HD22 0.00 -0.03 -0.01 -0.04 7.74 7.66 2jpsA1 VAL 67 H -0.01 0.45 -0.18 -0.55 8.24 7.96 2jpsA1 VAL 67 HA -0.03 0.02 0.48 -0.75 4.13 3.85 2jpsA1 VAL 67 HB -0.04 0.11 0.15 -0.04 2.12 2.30 2jpsA1 VAL 67 HG13 -0.09 -0.00 -0.00 -0.04 0.97 0.83 2jpsA1 VAL 67 HG23 -0.12 -0.01 -0.05 -0.04 0.95 0.73 2jpsA1 VAL 68 H -0.02 0.51 -0.14 -0.55 8.24 8.05 2jpsA1 VAL 68 HA 0.06 0.01 0.39 -0.75 4.13 3.84 2jpsA1 VAL 68 HB -0.11 0.09 0.11 -0.04 2.12 2.17 2jpsA1 VAL 68 HG13 -0.13 -0.03 -0.10 -0.04 0.97 0.67 2jpsA1 VAL 68 HG23 -0.01 0.08 -0.09 -0.04 0.95 0.89 2jpsA1 GLN 69 H -0.05 0.67 -0.22 -0.55 8.47 8.33 2jpsA1 GLN 69 HA -0.16 -0.04 0.42 -0.75 4.36 3.83 2jpsA1 GLN 69 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 2jpsA1 GLN 69 HB3 0.04 0.15 0.16 -0.04 2.02 2.33 2jpsA1 GLN 69 HG2 0.14 0.02 -0.02 -0.04 2.40 2.49 2jpsA1 GLN 69 HG3 0.30 -0.07 -0.05 -0.04 2.39 2.53 2jpsA1 GLN 69 HE21 0.01 0.03 -0.02 -0.04 6.97 6.94 2jpsA1 GLN 69 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 2jpsA1 THR 70 H 0.07 0.49 -0.16 -0.55 8.28 8.14 2jpsA1 THR 70 HA 0.20 0.00 0.42 -0.75 4.39 4.26 2jpsA1 THR 70 HB 0.04 0.03 0.12 -0.04 4.32 4.47 2jpsA1 THR 70 HG23 0.02 0.02 0.12 -0.04 1.22 1.34 2jpsA1 ALA 71 H 0.12 0.40 -0.38 -0.55 8.40 8.00 2jpsA1 ALA 71 HA 0.09 0.00 0.40 -0.75 4.34 4.08 2jpsA1 ALA 71 HB3 0.12 0.02 0.04 -0.04 1.41 1.55 2jpsA1 PHE 72 H 0.41 0.48 -0.19 -0.55 8.34 8.50 2jpsA1 PHE 72 HA -0.06 0.04 0.43 -0.75 4.62 4.28 2jpsA1 PHE 72 HB2 -0.12 0.17 0.25 -0.04 3.15 3.40 2jpsA1 PHE 72 HB3 -0.26 -0.02 0.03 -0.04 3.06 2.77 2jpsA1 PHE 72 HD2 -0.08 0.06 0.03 -0.04 7.28 7.25 2jpsA1 PHE 72 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.23 2jpsA1 PHE 72 HZ -0.04 -0.29 -0.92 -0.04 7.32 6.03 2jpsA1 PHE 73 H 0.23 0.51 -0.06 -0.55 8.34 8.47 2jpsA1 PHE 73 HA 0.07 0.02 0.40 -0.75 4.62 4.35 2jpsA1 PHE 73 HB2 0.05 0.11 0.17 -0.04 3.15 3.43 2jpsA1 PHE 73 HB3 0.03 -0.02 -0.01 -0.04 3.06 3.02 2jpsA1 PHE 73 HD2 0.03 0.06 0.01 -0.04 7.28 7.34 2jpsA1 PHE 73 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 2jpsA1 PHE 73 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.28 2jpsA1 ALA 74 H 0.19 0.54 -0.30 -0.55 8.40 8.28 2jpsA1 ALA 74 HA 0.09 -0.04 0.37 -0.75 4.34 4.01 2jpsA1 ALA 74 HB3 0.07 0.06 0.10 -0.04 1.41 1.60 2jpsA1 LEU 75 H 0.05 0.54 -0.29 -0.55 8.37 8.12 2jpsA1 LEU 75 HA 0.07 -0.05 0.38 -0.75 4.35 4.00 2jpsA1 LEU 75 HB2 -0.09 0.19 0.24 -0.04 1.64 1.94 2jpsA1 LEU 75 HB3 -0.08 0.00 -0.00 -0.04 1.64 1.52 2jpsA1 LEU 75 HG -0.02 -0.06 0.01 -0.04 1.64 1.53 2jpsA1 LEU 75 HD13 -0.22 0.01 -0.05 -0.04 0.93 0.63 2jpsA1 LEU 75 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2jpsA1 GLU 76 H 0.04 0.39 -0.22 -0.55 8.60 8.25 2jpsA1 GLU 76 HA 0.03 0.05 0.48 -0.75 4.29 4.09 2jpsA1 GLU 76 HB2 0.01 0.04 0.15 -0.04 2.09 2.26 2jpsA1 GLU 76 HB3 0.10 0.04 0.08 -0.04 1.99 2.16 2jpsA1 GLU 76 HG2 0.05 -0.01 -0.01 -0.04 2.34 2.32 2jpsA1 GLU 76 HG3 0.01 -0.00 0.06 -0.04 2.34 2.37 2jpsA1 ALA 77 H 0.09 0.54 -0.06 -0.55 8.40 8.42 2jpsA1 ALA 77 HA 0.05 0.04 0.41 -0.75 4.34 4.09 2jpsA1 ALA 77 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 2jpsA1 LEU 78 H 0.06 0.83 -0.12 -0.55 8.37 8.59 2jpsA1 LEU 78 HA -0.01 -0.11 0.45 -0.75 4.35 3.93 2jpsA1 LEU 78 HB2 0.06 0.19 0.08 -0.04 1.64 1.93 2jpsA1 LEU 78 HB3 0.14 0.06 0.02 -0.04 1.64 1.82 2jpsA1 LEU 78 HG -0.18 0.01 0.03 -0.04 1.64 1.46 2jpsA1 LEU 78 HD13 -0.04 -0.02 -0.09 -0.04 0.93 0.75 2jpsA1 LEU 78 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 2jpsA1 GLN 79 H 0.10 0.47 -0.23 -0.55 8.47 8.26 2jpsA1 GLN 79 HA 0.18 -0.03 0.37 -0.75 4.36 4.13 2jpsA1 GLN 79 HB2 0.06 0.13 0.20 -0.04 2.15 2.50 2jpsA1 GLN 79 HB3 0.05 -0.05 0.02 -0.04 2.02 2.01 2jpsA1 GLN 79 HG2 0.10 -0.07 0.06 -0.04 2.40 2.45 2jpsA1 GLN 79 HG3 0.14 0.07 0.10 -0.04 2.39 2.66 2jpsA1 GLN 79 HE21 -0.00 0.18 -0.30 -0.04 6.97 6.81 2jpsA1 GLN 79 HE22 -0.04 -0.06 -0.07 -0.04 7.69 7.48 2jpsA1 GLN 80 H 0.04 0.25 -0.44 -0.55 8.47 7.78 2jpsA1 GLN 80 HA 0.02 0.05 0.60 -0.75 4.36 4.28 2jpsA1 GLN 80 HB2 0.03 0.06 0.10 -0.04 2.15 2.30 2jpsA1 GLN 80 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 2jpsA1 GLN 80 HG2 0.01 0.00 0.01 -0.04 2.40 2.39 2jpsA1 GLN 80 HG3 0.02 -0.03 0.04 -0.04 2.39 2.39 2jpsA1 GLN 80 HE21 0.03 0.03 -0.02 -0.04 6.97 6.97 2jpsA1 GLN 80 HE22 0.03 -0.05 -0.02 -0.04 7.69 7.60 2jpsA1 GLY 81 H 0.01 0.43 -0.07 -0.55 8.43 8.26 2jpsA1 GLY 81 HA2 -0.02 0.00 0.32 -0.51 4.01 3.80 2jpsA1 GLY 81 HA3 -0.00 0.12 0.83 -0.51 4.01 4.44 2jpsA1 GLU 82 H -0.02 0.17 0.20 -0.55 8.60 8.41 2jpsA1 GLU 82 HA -0.01 0.19 0.89 -0.75 4.29 4.61 2jpsA1 GLU 82 HB2 0.01 0.20 -0.30 -0.04 2.09 1.97 2jpsA1 GLU 82 HB3 -0.00 -0.05 -0.20 -0.04 1.99 1.69 2jpsA1 GLU 82 HG2 0.00 0.05 0.10 -0.04 2.34 2.45 2jpsA1 GLU 82 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.27 2jpsA1 SER 83 H -0.01 0.19 0.15 -0.55 8.46 8.24 2jpsA1 SER 83 HA -0.03 0.18 0.92 -0.75 4.49 4.81 2jpsA1 SER 83 HB2 -0.01 0.04 0.14 -0.04 3.95 4.07 2jpsA1 SER 83 HB3 -0.02 -0.16 0.04 -0.04 3.93 3.75 2jpsA1 ALA 84 H -0.03 0.16 0.20 -0.55 8.40 8.19 2jpsA1 ALA 84 HA -0.01 0.21 0.76 -0.75 4.34 4.55 2jpsA1 ALA 84 HB3 -0.02 0.07 0.14 -0.04 1.41 1.55 2jpsA1 GLU 85 H -0.02 0.09 0.12 -0.55 8.60 8.25 2jpsA1 GLU 85 HA -0.02 0.10 0.40 -0.75 4.29 4.01 2jpsA1 GLU 85 HB2 -0.02 0.03 0.14 -0.04 2.09 2.21 2jpsA1 GLU 85 HB3 -0.02 -0.00 0.07 -0.04 1.99 2.00 2jpsA1 GLU 85 HG2 -0.02 -0.01 0.07 -0.04 2.34 2.35 2jpsA1 GLU 85 HG3 -0.01 0.05 0.01 -0.04 2.34 2.35 2jpsA1 ASN 86 H -0.02 0.05 -0.37 -0.55 8.53 7.65 2jpsA1 ASN 86 HA -0.01 0.07 0.34 -0.75 4.76 4.41 2jpsA1 ASN 86 HB2 -0.01 0.00 -0.02 -0.04 2.88 2.80 2jpsA1 ASN 86 HB3 -0.01 0.07 -0.06 -0.04 2.79 2.74 2jpsA1 ASN 86 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 2jpsA1 ASN 86 HD22 -0.01 0.05 -0.01 -0.04 7.74 7.73 2jpsA1 ILE 87 H -0.01 0.20 -0.40 -0.55 8.25 7.49 2jpsA1 ILE 87 HA -0.02 0.05 0.40 -0.75 4.18 3.85 2jpsA1 ILE 87 HB -0.02 0.16 0.09 -0.04 1.89 2.08 2jpsA1 ILE 87 HG12 -0.01 0.01 0.04 -0.04 1.49 1.49 2jpsA1 ILE 87 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.15 2jpsA1 ILE 87 HG23 -0.02 -0.00 -0.05 -0.04 0.93 0.82 2jpsA1 ILE 87 HD13 -0.01 0.01 0.07 -0.04 0.88 0.91 2jpsA1 VAL 88 H -0.02 0.32 -0.24 -0.55 8.24 7.75 2jpsA1 VAL 88 HA -0.02 0.02 0.38 -0.75 4.13 3.76 2jpsA1 VAL 88 HB -0.02 0.18 0.16 -0.04 2.12 2.40 2jpsA1 VAL 88 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.86 2jpsA1 VAL 88 HG23 -0.02 0.02 0.04 -0.04 0.95 0.94 2jpsA1 SER 89 H -0.01 0.37 -0.27 -0.55 8.46 7.99 2jpsA1 SER 89 HA -0.01 0.01 0.37 -0.75 4.49 4.10 2jpsA1 SER 89 HB2 -0.01 0.26 0.20 -0.04 3.95 4.35 2jpsA1 SER 89 HB3 -0.01 -0.01 0.00 -0.04 3.93 3.87 2jpsA1 LYS 90 H -0.01 0.33 -0.24 -0.55 8.42 7.94 2jpsA1 LYS 90 HA -0.01 0.03 0.46 -0.75 4.32 4.04 2jpsA1 LYS 90 HB2 -0.01 0.01 0.16 -0.04 1.87 1.98 2jpsA1 LYS 90 HB3 -0.02 0.08 0.06 -0.04 1.79 1.87 2jpsA1 LYS 90 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 2jpsA1 LYS 90 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.42 2jpsA1 LYS 90 HD2 -0.02 0.04 -0.07 -0.04 1.69 1.60 2jpsA1 LYS 90 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 2jpsA1 LYS 90 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.95 2jpsA1 LYS 90 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 2jpsA1 ILE 91 H -0.02 0.39 -0.16 -0.55 8.25 7.92 2jpsA1 ILE 91 HA -0.02 0.07 0.46 -0.75 4.18 3.94 2jpsA1 ILE 91 HB -0.02 0.04 0.16 -0.04 1.89 2.03 2jpsA1 ILE 91 HG12 -0.02 0.22 0.04 -0.04 1.49 1.68 2jpsA1 ILE 91 HG13 -0.03 -0.07 -0.09 -0.04 1.21 0.98 2jpsA1 ILE 91 HG23 -0.03 -0.00 -0.11 -0.04 0.93 0.75 2jpsA1 ILE 91 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.80 2jpsA1 ARG 92 H -0.01 0.76 -0.04 -0.55 8.46 8.61 2jpsA1 ARG 92 HA -0.01 0.01 0.39 -0.75 4.34 3.98 2jpsA1 ARG 92 HB2 -0.01 0.12 0.17 -0.04 1.90 2.14 2jpsA1 ARG 92 HB3 -0.01 -0.02 -0.01 -0.04 1.80 1.72 2jpsA1 ARG 92 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.62 2jpsA1 ARG 92 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.62 2jpsA1 ARG 92 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.17 2jpsA1 ARG 92 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2jpsA1 MET 93 H -0.01 0.41 -0.27 -0.55 8.47 8.05 2jpsA1 MET 93 HA -0.01 0.04 0.48 -0.75 4.52 4.28 2jpsA1 MET 93 HB2 -0.01 0.02 0.12 -0.04 2.15 2.25 2jpsA1 MET 93 HB3 -0.01 0.09 0.15 -0.04 2.03 2.22 2jpsA1 MET 93 HG2 -0.01 0.01 -0.11 -0.04 2.63 2.48 2jpsA1 MET 93 HG3 -0.00 -0.02 0.07 -0.04 2.56 2.56 2jpsA1 MET 93 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.04 2jpsA1 MET 94 H -0.01 0.49 -0.11 -0.55 8.47 8.29 2jpsA1 MET 94 HA -0.00 0.01 0.48 -0.75 4.52 4.25 2jpsA1 MET 94 HB2 -0.01 0.07 0.17 -0.04 2.15 2.34 2jpsA1 MET 94 HB3 -0.01 0.05 0.12 -0.04 2.03 2.15 2jpsA1 MET 94 HG2 -0.01 0.02 0.01 -0.04 2.63 2.61 2jpsA1 MET 94 HG3 -0.00 -0.01 0.03 -0.04 2.56 2.54 2jpsA1 MET 94 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 2jpsA1 ASN 95 H -0.01 0.79 -0.09 -0.55 8.53 8.67 2jpsA1 ASN 95 HA 0.00 0.07 0.43 -0.75 4.76 4.51 2jpsA1 ASN 95 HB2 -0.01 0.14 0.16 -0.04 2.88 3.13 2jpsA1 ASN 95 HB3 -0.00 -0.07 -0.03 -0.04 2.79 2.65 2jpsA1 ASN 95 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 2jpsA1 ASN 95 HD22 -0.00 -0.05 0.01 -0.04 7.74 7.66 2jpsA1 ALA 96 H -0.00 0.44 -0.30 -0.55 8.40 7.99 2jpsA1 ALA 96 HA 0.00 0.01 0.34 -0.75 4.34 3.93 2jpsA1 ALA 96 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2jpsA1 GLN 97 H -0.00 0.40 -0.28 -0.55 8.47 8.04 2jpsA1 GLN 97 HA 0.00 0.01 0.39 -0.75 4.36 4.00 2jpsA1 GLN 97 HB2 -0.00 0.10 0.18 -0.04 2.15 2.38 2jpsA1 GLN 97 HB3 -0.00 0.08 0.08 -0.04 2.02 2.14 2jpsA1 GLN 97 HG2 -0.00 -0.04 0.01 -0.04 2.40 2.33 2jpsA1 GLN 97 HG3 0.00 -0.01 0.05 -0.04 2.39 2.39 2jpsA1 GLN 97 HE21 -0.00 0.05 0.06 -0.04 6.97 7.04 2jpsA1 GLN 97 HE22 -0.00 -0.04 0.02 -0.04 7.69 7.62 2jpsA1 SER 98 H 0.00 0.39 -0.28 -0.55 8.46 8.02 2jpsA1 SER 98 HA 0.00 -0.03 0.38 -0.75 4.49 4.09 2jpsA1 SER 98 HB2 0.01 0.03 0.14 -0.04 3.95 4.08 2jpsA1 SER 98 HB3 0.01 0.18 0.15 -0.04 3.93 4.22 2jpsA1 LEU 99 H 0.00 0.37 -0.40 -0.55 8.37 7.80 2jpsA1 LEU 99 HA 0.01 0.10 0.81 -0.75 4.35 4.52 2jpsA1 LEU 99 HB2 0.00 0.08 0.11 -0.04 1.64 1.79 2jpsA1 LEU 99 HB3 0.01 -0.08 0.21 -0.04 1.64 1.73 2jpsA1 LEU 99 HG 0.01 -0.03 -0.37 -0.04 1.64 1.21 2jpsA1 LEU 99 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 2jpsA1 LEU 99 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 2jpsA1 GLY 100 H 0.00 0.42 -0.41 -0.55 8.43 7.90 2jpsA1 GLY 100 HA2 0.00 0.14 0.89 -0.51 4.01 4.53 2jpsA1 GLY 100 HA3 0.00 -0.01 0.36 -0.51 4.01 3.85 2jpsA1 GLN 101 H 0.00 0.21 -0.20 -0.55 8.47 7.94 2jpsA1 GLN 101 HA 0.00 0.13 0.76 -0.75 4.36 4.50 2jpsA1 GLN 101 HB2 0.00 0.03 0.01 -0.04 2.15 2.16 2jpsA1 GLN 101 HB3 0.00 -0.06 0.05 -0.04 2.02 1.97 2jpsA1 GLN 101 HG2 0.00 -0.03 -0.00 -0.04 2.40 2.33 2jpsA1 GLN 101 HG3 0.00 0.05 -0.27 -0.04 2.39 2.12 2jpsA1 GLN 101 HE21 0.00 -0.05 0.00 -0.04 6.97 6.89 2jpsA1 GLN 101 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2jpsA1 SER 102 H 0.00 0.12 0.13 -0.55 8.46 8.16 2jpsA1 SER 102 HA 0.00 -0.02 0.34 -0.75 4.49 4.06 2jpsA1 SER 102 HB2 0.00 -0.06 -0.11 -0.04 3.95 3.74 2jpsA1 SER 102 HB3 0.00 0.24 -0.01 -0.04 3.93 4.12 2jpsA1 ASP 103 H 0.00 0.05 -0.37 -0.55 8.40 7.53 2jpsA1 ASP 103 HA 0.00 0.19 0.75 -0.75 4.63 4.83 2jpsA1 ASP 103 HB2 0.00 0.15 -0.40 -0.04 2.71 2.42 2jpsA1 ASP 103 HB3 0.00 0.00 -0.02 -0.04 2.70 2.64 2jpsA1 ILE 104 H 0.00 0.14 -0.08 -0.55 8.25 7.76 2jpsA1 ILE 104 HA -0.00 0.22 0.81 -0.75 4.18 4.46 2jpsA1 ILE 104 HB -0.00 -0.06 0.08 -0.04 1.89 1.86 2jpsA1 ILE 104 HG12 0.00 -0.13 -0.01 -0.04 1.49 1.31 2jpsA1 ILE 104 HG13 0.00 0.04 -0.22 -0.04 1.21 1.00 2jpsA1 ILE 104 HG23 -0.00 0.05 -0.20 -0.04 0.93 0.73 2jpsA1 ILE 104 HD13 0.00 0.01 -0.04 -0.04 0.88 0.82 2jpsA1 ALA 105 H -0.00 0.13 0.04 -0.55 8.40 8.02 2jpsA1 ALA 105 HA -0.00 0.24 0.65 -0.75 4.34 4.47 2jpsA1 ALA 105 HB3 -0.00 0.03 -0.03 -0.04 1.41 1.36