============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 39 0.840 -1.204 10.082 10.809 -99.200 -91.000 TYR 44 0.840 -6.555 3.200 5.949 -99.200 -91.000 HIS 49 0.900 5.204 -6.353 7.965 -99.200 -91.000 TRP 67 1.040 4.526 0.606 2.476 -99.200 -91.000 TRP6 67 1.020 4.416 -0.261 4.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jt1A8 MET 1 HA -0.01 -0.12 0.19 -0.75 4.52 3.82 2jt1A8 MET 1 HB2 -0.01 -0.00 0.08 -0.04 2.15 2.18 2jt1A8 MET 1 HB3 -0.01 0.00 -0.08 -0.04 2.03 1.90 2jt1A8 MET 1 HG2 -0.01 0.01 -0.00 -0.04 2.63 2.58 2jt1A8 MET 1 HG3 -0.01 -0.01 0.01 -0.04 2.56 2.52 2jt1A8 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.07 2jt1A8 SER 2 H -0.02 0.04 0.06 -0.55 8.46 8.00 2jt1A8 SER 2 HA -0.02 0.22 0.76 -0.75 4.49 4.69 2jt1A8 SER 2 HB2 -0.02 -0.11 0.20 -0.04 3.95 3.97 2jt1A8 SER 2 HB3 -0.02 -0.01 0.04 -0.04 3.93 3.89 2jt1A8 GLU 3 H -0.03 0.08 0.14 -0.55 8.60 8.24 2jt1A8 GLU 3 HA -0.04 0.12 0.56 -0.75 4.29 4.17 2jt1A8 GLU 3 HB2 -0.05 0.07 0.11 -0.04 2.09 2.17 2jt1A8 GLU 3 HB3 -0.05 0.01 0.05 -0.04 1.99 1.95 2jt1A8 GLU 3 HG2 -0.07 0.10 0.06 -0.04 2.34 2.39 2jt1A8 GLU 3 HG3 -0.10 0.07 0.02 -0.04 2.34 2.29 2jt1A8 SER 4 H -0.04 0.05 0.22 -0.55 8.46 8.15 2jt1A8 SER 4 HA -0.03 0.27 0.87 -0.75 4.49 4.84 2jt1A8 SER 4 HB2 -0.02 -0.02 0.09 -0.04 3.95 3.96 2jt1A8 SER 4 HB3 -0.02 0.04 0.01 -0.04 3.93 3.92 2jt1A8 ILE 5 H -0.05 0.02 0.18 -0.55 8.25 7.85 2jt1A8 ILE 5 HA -0.03 0.22 0.39 -0.75 4.18 4.01 2jt1A8 ILE 5 HB -0.06 -0.10 0.19 -0.04 1.89 1.88 2jt1A8 ILE 5 HG12 -0.01 0.07 0.06 -0.04 1.49 1.57 2jt1A8 ILE 5 HG13 -0.01 0.11 0.05 -0.04 1.21 1.31 2jt1A8 ILE 5 HG23 -0.02 0.04 -0.13 -0.04 0.93 0.79 2jt1A8 ILE 5 HD13 -0.02 -0.03 0.09 -0.04 0.88 0.88 2jt1A8 VAL 6 H -0.11 0.09 0.03 -0.55 8.24 7.70 2jt1A8 VAL 6 HA -0.10 0.12 0.44 -0.75 4.13 3.83 2jt1A8 VAL 6 HB -0.15 -0.01 0.00 -0.04 2.12 1.92 2jt1A8 VAL 6 HG13 -0.15 0.03 -0.08 -0.04 0.97 0.73 2jt1A8 VAL 6 HG23 -0.39 0.01 0.04 -0.04 0.95 0.56 2jt1A8 THR 7 H -0.06 -0.02 -0.51 -0.55 8.28 7.14 2jt1A8 THR 7 HA -0.04 0.08 0.41 -0.75 4.39 4.09 2jt1A8 THR 7 HB -0.03 0.10 -0.06 -0.04 4.32 4.28 2jt1A8 THR 7 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2jt1A8 LYS 8 H -0.03 0.34 -0.38 -0.55 8.42 7.79 2jt1A8 LYS 8 HA -0.01 0.03 0.48 -0.75 4.32 4.06 2jt1A8 LYS 8 HB2 -0.02 0.08 0.17 -0.04 1.87 2.06 2jt1A8 LYS 8 HB3 -0.02 0.19 0.24 -0.04 1.79 2.16 2jt1A8 LYS 8 HG2 -0.01 -0.04 -0.21 -0.04 1.46 1.16 2jt1A8 LYS 8 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2jt1A8 LYS 8 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 2jt1A8 LYS 8 HD3 -0.00 0.04 0.02 -0.04 1.68 1.69 2jt1A8 LYS 8 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 2jt1A8 LYS 8 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2jt1A8 ILE 9 H -0.03 0.45 -0.14 -0.55 8.25 7.98 2jt1A8 ILE 9 HA -0.02 0.03 0.40 -0.75 4.18 3.84 2jt1A8 ILE 9 HB -0.05 0.23 0.16 -0.04 1.89 2.19 2jt1A8 ILE 9 HG12 -0.00 0.01 -0.01 -0.04 1.49 1.44 2jt1A8 ILE 9 HG13 -0.02 0.23 0.07 -0.04 1.21 1.45 2jt1A8 ILE 9 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.65 2jt1A8 ILE 9 HD13 0.03 -0.04 -0.06 -0.04 0.88 0.77 2jt1A8 ILE 10 H -0.03 0.45 -0.31 -0.55 8.25 7.81 2jt1A8 ILE 10 HA -0.01 -0.01 0.36 -0.75 4.18 3.76 2jt1A8 ILE 10 HB -0.02 0.23 0.13 -0.04 1.89 2.19 2jt1A8 ILE 10 HG12 -0.03 -0.06 -0.02 -0.04 1.49 1.35 2jt1A8 ILE 10 HG13 -0.04 0.24 0.08 -0.04 1.21 1.45 2jt1A8 ILE 10 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 2jt1A8 ILE 10 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.76 2jt1A8 SER 11 H -0.01 0.45 -0.19 -0.55 8.46 8.17 2jt1A8 SER 11 HA 0.00 0.01 0.44 -0.75 4.49 4.18 2jt1A8 SER 11 HB2 -0.00 0.17 0.18 -0.04 3.95 4.25 2jt1A8 SER 11 HB3 -0.00 -0.05 0.03 -0.04 3.93 3.87 2jt1A8 ILE 12 H -0.00 0.63 -0.17 -0.55 8.25 8.16 2jt1A8 ILE 12 HA 0.01 0.01 0.41 -0.75 4.18 3.85 2jt1A8 ILE 12 HB 0.00 0.15 0.16 -0.04 1.89 2.15 2jt1A8 ILE 12 HG12 0.00 -0.04 -0.03 -0.04 1.49 1.39 2jt1A8 ILE 12 HG13 -0.00 0.31 0.00 -0.04 1.21 1.48 2jt1A8 ILE 12 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2jt1A8 ILE 12 HD13 0.00 -0.02 -0.19 -0.04 0.88 0.63 2jt1A8 VAL 13 H 0.01 0.59 -0.15 -0.55 8.24 8.14 2jt1A8 VAL 13 HA 0.04 -0.03 0.41 -0.75 4.13 3.80 2jt1A8 VAL 13 HB 0.03 0.14 0.09 -0.04 2.12 2.34 2jt1A8 VAL 13 HG13 0.08 0.00 -0.22 -0.04 0.97 0.79 2jt1A8 VAL 13 HG23 0.01 0.07 -0.04 -0.04 0.95 0.95 2jt1A8 GLN 14 H 0.02 0.64 -0.10 -0.55 8.47 8.48 2jt1A8 GLN 14 HA 0.02 -0.00 0.39 -0.75 4.36 4.02 2jt1A8 GLN 14 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 2jt1A8 GLN 14 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 2jt1A8 GLN 14 HG2 0.01 -0.03 0.02 -0.04 2.40 2.37 2jt1A8 GLN 14 HG3 0.01 -0.01 -0.02 -0.04 2.39 2.33 2jt1A8 GLN 14 HE21 0.01 -0.04 -0.17 -0.04 6.97 6.73 2jt1A8 GLN 14 HE22 0.01 0.10 -0.14 -0.04 7.69 7.62 2jt1A8 GLU 15 H 0.01 0.60 -0.26 -0.55 8.60 8.40 2jt1A8 GLU 15 HA 0.01 0.01 0.34 -0.75 4.29 3.89 2jt1A8 GLU 15 HB2 0.01 0.08 0.10 -0.04 2.09 2.24 2jt1A8 GLU 15 HB3 0.01 0.12 0.21 -0.04 1.99 2.29 2jt1A8 GLU 15 HG2 0.01 -0.03 -0.22 -0.04 2.34 2.07 2jt1A8 GLU 15 HG3 0.01 -0.03 -0.00 -0.04 2.34 2.28 2jt1A8 ARG 16 H 0.02 0.61 -0.05 -0.55 8.46 8.48 2jt1A8 ARG 16 HA 0.02 -0.01 0.42 -0.75 4.34 4.01 2jt1A8 ARG 16 HB2 0.03 0.13 0.13 -0.04 1.90 2.15 2jt1A8 ARG 16 HB3 0.03 -0.05 0.03 -0.04 1.80 1.77 2jt1A8 ARG 16 HG2 0.02 0.29 0.11 -0.04 1.67 2.06 2jt1A8 ARG 16 HG3 0.03 -0.14 0.00 -0.04 1.67 1.53 2jt1A8 ARG 16 HD2 0.02 -0.05 0.02 -0.04 3.22 3.18 2jt1A8 ARG 16 HD3 0.02 0.00 0.00 -0.04 3.22 3.20 2jt1A8 GLN 17 H 0.02 0.40 -0.33 -0.55 8.47 8.02 2jt1A8 GLN 17 HA 0.02 0.22 0.46 -0.75 4.36 4.31 2jt1A8 GLN 17 HB2 0.02 0.16 0.14 -0.04 2.15 2.43 2jt1A8 GLN 17 HB3 0.02 -0.05 0.04 -0.04 2.02 1.98 2jt1A8 GLN 17 HG2 0.03 0.09 0.11 -0.04 2.40 2.58 2jt1A8 GLN 17 HG3 0.04 0.06 0.11 -0.04 2.39 2.56 2jt1A8 GLN 17 HE21 0.04 0.39 -0.54 -0.04 6.97 6.82 2jt1A8 GLN 17 HE22 0.04 -0.12 -0.17 -0.04 7.69 7.41 2jt1A8 ASN 18 H 0.01 0.37 -0.33 -0.55 8.53 8.03 2jt1A8 ASN 18 HA 0.01 0.03 0.56 -0.75 4.76 4.62 2jt1A8 ASN 18 HB2 0.01 0.18 0.16 -0.04 2.88 3.18 2jt1A8 ASN 18 HB3 0.01 -0.09 0.05 -0.04 2.79 2.72 2jt1A8 ASN 18 HD21 0.01 -0.05 -0.04 -0.04 7.03 6.91 2jt1A8 ASN 18 HD22 0.01 -0.04 -0.01 -0.04 7.74 7.66 2jt1A8 MET 19 H 0.01 0.28 -0.34 -0.55 8.47 7.87 2jt1A8 MET 19 HA 0.01 0.04 0.62 -0.75 4.52 4.43 2jt1A8 MET 19 HB2 0.01 0.16 0.22 -0.04 2.15 2.51 2jt1A8 MET 19 HB3 0.01 -0.09 0.04 -0.04 2.03 1.95 2jt1A8 MET 19 HG2 0.01 0.27 0.03 -0.04 2.63 2.90 2jt1A8 MET 19 HG3 0.01 -0.09 0.00 -0.04 2.56 2.44 2jt1A8 MET 19 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 2jt1A8 ASP 20 H 0.01 0.64 0.04 -0.55 8.40 8.55 2jt1A8 ASP 20 HA 0.01 0.11 0.87 -0.75 4.63 4.86 2jt1A8 ASP 20 HB2 0.01 0.07 0.15 -0.04 2.71 2.90 2jt1A8 ASP 20 HB3 0.01 -0.08 0.00 -0.04 2.70 2.59 2jt1A8 ASP 21 H 0.01 0.17 -0.01 -0.55 8.40 8.02 2jt1A8 ASP 21 HA 0.01 0.34 0.37 -0.75 4.63 4.60 2jt1A8 ASP 21 HB2 0.01 -0.03 0.11 -0.04 2.71 2.76 2jt1A8 ASP 21 HB3 0.01 0.07 0.10 -0.04 2.70 2.83 2jt1A8 GLY 22 H 0.00 -0.00 -0.58 -0.55 8.43 7.31 2jt1A8 GLY 22 HA2 0.00 0.21 0.84 -0.51 4.01 4.54 2jt1A8 GLY 22 HA3 0.00 -0.05 0.29 -0.51 4.01 3.74 2jt1A8 ALA 23 H 0.01 0.52 -0.17 -0.55 8.40 8.21 2jt1A8 ALA 23 HA -0.00 0.14 0.81 -0.75 4.34 4.54 2jt1A8 ALA 23 HB3 0.00 0.00 -0.04 -0.04 1.41 1.34 2jt1A8 PRO 24 HA 0.03 0.13 0.60 -0.51 4.44 4.69 2jt1A8 PRO 24 HB2 -0.03 -0.02 -0.30 -0.04 2.28 1.89 2jt1A8 PRO 24 HB3 -0.02 0.02 -0.15 -0.04 2.02 1.83 2jt1A8 PRO 24 HG2 -0.04 -0.01 -0.05 -0.04 2.03 1.89 2jt1A8 PRO 24 HG3 -0.05 0.03 -0.04 -0.04 2.03 1.93 2jt1A8 PRO 24 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 2jt1A8 PRO 24 HD3 -0.02 0.17 0.06 -0.04 3.65 3.83 2jt1A8 VAL 25 H 0.09 0.66 0.22 -0.55 8.24 8.66 2jt1A8 VAL 25 HA 0.06 0.10 0.49 -0.75 4.13 4.03 2jt1A8 VAL 25 HB 0.16 0.02 0.10 -0.04 2.12 2.36 2jt1A8 VAL 25 HG13 0.07 -0.00 -0.01 -0.04 0.97 0.99 2jt1A8 VAL 25 HG23 0.07 0.01 0.13 -0.04 0.95 1.11 2jt1A8 LYS 26 H 0.08 0.15 0.17 -0.55 8.42 8.27 2jt1A8 LYS 26 HA 0.10 0.20 0.71 -0.75 4.32 4.58 2jt1A8 LYS 26 HB2 0.06 -0.21 0.11 -0.04 1.87 1.79 2jt1A8 LYS 26 HB3 0.05 -0.02 0.09 -0.04 1.79 1.88 2jt1A8 LYS 26 HG2 0.03 0.03 0.03 -0.04 1.46 1.50 2jt1A8 LYS 26 HG3 0.03 0.14 -0.07 -0.04 1.46 1.51 2jt1A8 LYS 26 HD2 0.04 -0.02 0.14 -0.04 1.69 1.81 2jt1A8 LYS 26 HD3 0.04 -0.09 0.10 -0.04 1.68 1.69 2jt1A8 LYS 26 HE2 0.02 0.09 0.00 -0.04 2.99 3.06 2jt1A8 LYS 26 HE3 0.02 0.06 0.01 -0.04 2.99 3.04 2jt1A8 THR 27 H 0.20 0.27 0.16 -0.55 8.28 8.35 2jt1A8 THR 27 HA 0.20 0.12 0.35 -0.75 4.39 4.31 2jt1A8 THR 27 HB 0.16 -0.03 0.10 -0.04 4.32 4.51 2jt1A8 THR 27 HG23 0.11 0.00 -0.07 -0.04 1.22 1.21 2jt1A8 ARG 28 H 0.08 0.11 -0.15 -0.55 8.46 7.95 2jt1A8 ARG 28 HA 0.04 0.07 0.43 -0.75 4.34 4.13 2jt1A8 ARG 28 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 2jt1A8 ARG 28 HB3 0.03 0.08 0.01 -0.04 1.80 1.87 2jt1A8 ARG 28 HG2 0.05 -0.07 0.07 -0.04 1.67 1.68 2jt1A8 ARG 28 HG3 0.03 0.09 0.03 -0.04 1.67 1.78 2jt1A8 ARG 28 HD2 0.04 -0.06 -0.01 -0.04 3.22 3.15 2jt1A8 ARG 28 HD3 0.04 0.04 0.01 -0.04 3.22 3.26 2jt1A8 ASP 29 H 0.05 0.06 -0.17 -0.55 8.40 7.79 2jt1A8 ASP 29 HA 0.03 0.07 0.38 -0.75 4.63 4.35 2jt1A8 ASP 29 HB2 0.05 0.02 0.12 -0.04 2.71 2.85 2jt1A8 ASP 29 HB3 0.03 0.08 0.05 -0.04 2.70 2.82 2jt1A8 ILE 30 H 0.05 0.45 -0.30 -0.55 8.25 7.91 2jt1A8 ILE 30 HA 0.02 0.09 0.46 -0.75 4.18 4.00 2jt1A8 ILE 30 HB 0.01 0.04 0.11 -0.04 1.89 2.01 2jt1A8 ILE 30 HG12 0.03 0.01 -0.09 -0.04 1.49 1.40 2jt1A8 ILE 30 HG13 0.08 0.18 -0.07 -0.04 1.21 1.37 2jt1A8 ILE 30 HG23 -0.06 -0.00 -0.17 -0.04 0.93 0.66 2jt1A8 ILE 30 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.69 2jt1A8 ALA 31 H 0.02 0.62 -0.00 -0.55 8.40 8.49 2jt1A8 ALA 31 HA 0.00 -0.02 0.26 -0.75 4.34 3.82 2jt1A8 ALA 31 HB3 0.01 0.02 0.01 -0.04 1.41 1.40 2jt1A8 ASP 32 H 0.02 0.54 -0.20 -0.55 8.40 8.21 2jt1A8 ASP 32 HA 0.01 0.03 0.43 -0.75 4.63 4.35 2jt1A8 ASP 32 HB2 0.02 0.02 0.11 -0.04 2.71 2.82 2jt1A8 ASP 32 HB3 0.02 0.03 0.11 -0.04 2.70 2.82 2jt1A8 ALA 33 H 0.01 0.41 -0.12 -0.55 8.40 8.16 2jt1A8 ALA 33 HA 0.01 0.03 0.39 -0.75 4.34 4.02 2jt1A8 ALA 33 HB3 0.01 0.00 0.12 -0.04 1.41 1.50 2jt1A8 ALA 34 H 0.01 0.42 -0.36 -0.55 8.40 7.92 2jt1A8 ALA 34 HA 0.01 0.06 0.53 -0.75 4.34 4.18 2jt1A8 ALA 34 HB3 0.01 -0.04 -0.01 -0.04 1.41 1.34 2jt1A8 GLY 35 H 0.01 0.34 -0.25 -0.55 8.43 7.99 2jt1A8 GLY 35 HA2 0.01 0.04 0.35 -0.51 4.01 3.90 2jt1A8 GLY 35 HA3 0.01 0.06 0.53 -0.51 4.01 4.10 2jt1A8 LEU 36 H 0.02 0.48 0.13 -0.55 8.37 8.44 2jt1A8 LEU 36 HA 0.02 0.18 0.74 -0.75 4.35 4.55 2jt1A8 LEU 36 HB2 0.02 -0.02 -0.09 -0.04 1.64 1.52 2jt1A8 LEU 36 HB3 0.02 -0.16 0.09 -0.04 1.64 1.55 2jt1A8 LEU 36 HG 0.05 0.14 -0.63 -0.04 1.64 1.16 2jt1A8 LEU 36 HD13 0.19 -0.03 -0.12 -0.04 0.93 0.93 2jt1A8 LEU 36 HD23 0.06 0.04 0.03 -0.04 0.89 0.98 2jt1A8 SER 37 H -0.00 0.13 0.12 -0.55 8.46 8.17 2jt1A8 SER 37 HA 0.01 0.19 0.66 -0.75 4.49 4.60 2jt1A8 SER 37 HB2 0.01 -0.07 0.13 -0.04 3.95 3.98 2jt1A8 SER 37 HB3 0.03 -0.04 0.08 -0.04 3.93 3.95 2jt1A8 ILE 38 H 0.02 0.23 0.17 -0.55 8.25 8.12 2jt1A8 ILE 38 HA 0.01 0.11 0.29 -0.75 4.18 3.83 2jt1A8 ILE 38 HB 0.05 -0.05 0.16 -0.04 1.89 2.01 2jt1A8 ILE 38 HG12 0.02 0.00 0.15 -0.04 1.49 1.62 2jt1A8 ILE 38 HG13 0.03 0.06 0.06 -0.04 1.21 1.32 2jt1A8 ILE 38 HG23 0.05 0.02 -0.10 -0.04 0.93 0.85 2jt1A8 ILE 38 HD13 0.02 0.01 0.01 -0.04 0.88 0.88 2jt1A8 TYR 39 H 0.12 0.12 -0.05 -0.55 8.29 7.93 2jt1A8 TYR 39 HA -0.03 0.10 0.39 -0.75 4.56 4.26 2jt1A8 TYR 39 HB2 -0.02 0.05 0.10 -0.04 3.06 3.14 2jt1A8 TYR 39 HB3 -0.05 -0.05 0.06 -0.04 2.98 2.91 2jt1A8 TYR 39 HD2 -0.04 -0.02 -0.08 -0.04 7.15 6.98 2jt1A8 TYR 39 HE2 -0.02 0.03 -0.03 -0.04 6.85 6.79 2jt1A8 GLN 40 H 0.03 0.03 -0.30 -0.55 8.47 7.69 2jt1A8 GLN 40 HA -0.31 0.07 0.40 -0.75 4.36 3.77 2jt1A8 GLN 40 HB2 -0.06 -0.01 0.10 -0.04 2.15 2.15 2jt1A8 GLN 40 HB3 -0.13 0.08 0.14 -0.04 2.02 2.07 2jt1A8 GLN 40 HG2 -0.66 0.02 -0.22 -0.04 2.40 1.49 2jt1A8 GLN 40 HG3 -0.33 0.02 0.04 -0.04 2.39 2.07 2jt1A8 GLN 40 HE21 0.19 0.00 0.00 -0.04 6.97 7.12 2jt1A8 GLN 40 HE22 0.10 0.05 0.01 -0.04 7.69 7.81 2jt1A8 VAL 41 H -0.18 0.63 -0.13 -0.55 8.24 8.02 2jt1A8 VAL 41 HA -0.25 0.02 0.42 -0.75 4.13 3.56 2jt1A8 VAL 41 HB -0.08 0.09 0.08 -0.04 2.12 2.16 2jt1A8 VAL 41 HG13 -0.08 -0.01 -0.13 -0.04 0.97 0.70 2jt1A8 VAL 41 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.82 2jt1A8 ARG 42 H -0.16 0.62 -0.09 -0.55 8.46 8.28 2jt1A8 ARG 42 HA -0.10 -0.00 0.41 -0.75 4.34 3.90 2jt1A8 ARG 42 HB2 -0.20 0.17 0.19 -0.04 1.90 2.03 2jt1A8 ARG 42 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 2jt1A8 ARG 42 HG2 0.10 -0.05 0.04 -0.04 1.67 1.71 2jt1A8 ARG 42 HG3 -0.01 0.26 0.04 -0.04 1.67 1.93 2jt1A8 ARG 42 HD2 0.07 -0.05 -0.08 -0.04 3.22 3.12 2jt1A8 ARG 42 HD3 0.04 -0.05 -0.07 -0.04 3.22 3.10 2jt1A8 LEU 43 H -0.35 0.44 -0.23 -0.55 8.37 7.68 2jt1A8 LEU 43 HA -0.14 0.03 0.45 -0.75 4.35 3.93 2jt1A8 LEU 43 HB2 -0.38 0.18 0.18 -0.04 1.64 1.58 2jt1A8 LEU 43 HB3 -0.13 -0.03 0.03 -0.04 1.64 1.48 2jt1A8 LEU 43 HG -0.63 0.20 0.10 -0.04 1.64 1.27 2jt1A8 LEU 43 HD13 -0.23 -0.02 0.00 -0.04 0.93 0.64 2jt1A8 LEU 43 HD23 -0.24 -0.01 0.00 -0.04 0.89 0.59 2jt1A8 TYR 44 H -0.33 0.42 -0.10 -0.55 8.29 7.73 2jt1A8 TYR 44 HA -0.11 0.01 0.40 -0.75 4.56 4.10 2jt1A8 TYR 44 HB2 -0.16 0.11 0.17 -0.04 3.06 3.14 2jt1A8 TYR 44 HB3 -0.13 -0.05 0.02 -0.04 2.98 2.78 2jt1A8 TYR 44 HD2 -0.08 -0.03 -0.05 -0.04 7.15 6.95 2jt1A8 TYR 44 HE2 -0.04 -0.01 -0.04 -0.04 6.85 6.72 2jt1A8 LEU 45 H -0.25 0.70 -0.14 -0.55 8.37 8.14 2jt1A8 LEU 45 HA -0.51 0.01 0.38 -0.75 4.35 3.47 2jt1A8 LEU 45 HB2 -0.96 0.09 0.13 -0.04 1.64 0.86 2jt1A8 LEU 45 HB3 -2.65 -0.00 -0.03 -0.04 1.64 -1.09 2jt1A8 LEU 45 HG -0.39 0.23 -0.01 -0.04 1.64 1.43 2jt1A8 LEU 45 HD13 -0.64 -0.02 -0.09 -0.04 0.93 0.13 2jt1A8 LEU 45 HD23 -0.47 -0.01 -0.09 -0.04 0.89 0.28 2jt1A8 GLU 46 H -0.25 0.61 -0.07 -0.55 8.60 8.34 2jt1A8 GLU 46 HA 0.23 0.03 0.47 -0.75 4.29 4.28 2jt1A8 GLU 46 HB2 0.02 0.11 0.18 -0.04 2.09 2.36 2jt1A8 GLU 46 HB3 0.12 -0.03 0.04 -0.04 1.99 2.07 2jt1A8 GLU 46 HG2 0.45 -0.04 0.03 -0.04 2.34 2.75 2jt1A8 GLU 46 HG3 0.20 0.15 0.09 -0.04 2.34 2.75 2jt1A8 GLN 47 H -0.03 0.60 -0.16 -0.55 8.47 8.33 2jt1A8 GLN 47 HA 0.01 0.01 0.51 -0.75 4.36 4.14 2jt1A8 GLN 47 HB2 0.00 0.19 0.21 -0.04 2.15 2.51 2jt1A8 GLN 47 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 2jt1A8 GLN 47 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 2jt1A8 GLN 47 HG3 0.03 0.30 0.07 -0.04 2.39 2.75 2jt1A8 GLN 47 HE21 0.07 0.01 -0.13 -0.04 6.97 6.88 2jt1A8 GLN 47 HE22 0.16 -0.04 -0.06 -0.04 7.69 7.71 2jt1A8 LEU 48 H -0.08 0.58 -0.15 -0.55 8.37 8.18 2jt1A8 LEU 48 HA -0.02 0.00 0.38 -0.75 4.35 3.96 2jt1A8 LEU 48 HB2 -0.14 0.19 0.17 -0.04 1.64 1.82 2jt1A8 LEU 48 HB3 -0.03 -0.12 0.05 -0.04 1.64 1.50 2jt1A8 LEU 48 HG -0.09 0.25 0.02 -0.04 1.64 1.78 2jt1A8 LEU 48 HD13 -0.12 -0.02 -0.10 -0.04 0.93 0.65 2jt1A8 LEU 48 HD23 -0.06 -0.02 -0.05 -0.04 0.89 0.72 2jt1A8 HIS 49 H 0.12 0.43 -0.29 -0.55 8.41 8.12 2jt1A8 HIS 49 HA 0.10 0.31 0.74 -0.75 4.63 5.03 2jt1A8 HIS 49 HB2 0.37 -0.04 -0.03 -0.04 3.26 3.53 2jt1A8 HIS 49 HB3 0.21 0.09 0.13 -0.04 3.20 3.58 2jt1A8 HIS 49 HD2 0.11 -0.02 -0.05 -0.04 6.97 6.97 2jt1A8 HIS 49 HE1 0.05 -0.03 0.08 -0.04 7.75 7.80 2jt1A8 ASP 50 H 0.05 0.41 -0.11 -0.55 8.40 8.21 2jt1A8 ASP 50 HA -0.13 0.04 0.50 -0.75 4.63 4.28 2jt1A8 ASP 50 HB2 0.01 -0.00 0.15 -0.04 2.71 2.82 2jt1A8 ASP 50 HB3 -0.00 0.09 0.28 -0.04 2.70 3.03 2jt1A8 VAL 51 H -0.02 0.68 0.03 -0.55 8.24 8.38 2jt1A8 VAL 51 HA -0.03 0.07 0.41 -0.75 4.13 3.83 2jt1A8 VAL 51 HB -0.02 -0.02 0.13 -0.04 2.12 2.16 2jt1A8 VAL 51 HG13 -0.02 0.00 0.02 -0.04 0.97 0.93 2jt1A8 VAL 51 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 2jt1A8 GLY 52 H -0.04 0.17 -1.00 -0.55 8.43 7.02 2jt1A8 GLY 52 HA2 -0.01 0.09 0.20 -0.51 4.01 3.77 2jt1A8 GLY 52 HA3 -0.01 0.04 0.30 -0.51 4.01 3.83 2jt1A8 VAL 53 H 0.03 0.51 0.04 -0.55 8.24 8.28 2jt1A8 VAL 53 HA 0.03 0.16 0.87 -0.75 4.13 4.43 2jt1A8 VAL 53 HB 0.02 -0.04 0.17 -0.04 2.12 2.23 2jt1A8 VAL 53 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2jt1A8 VAL 53 HG23 -0.01 -0.00 -0.10 -0.04 0.95 0.80 2jt1A8 LEU 54 H 0.11 0.34 -0.10 -0.55 8.37 8.17 2jt1A8 LEU 54 HA 0.13 0.13 0.88 -0.75 4.35 4.73 2jt1A8 LEU 54 HB2 0.21 -0.06 -0.13 -0.04 1.64 1.61 2jt1A8 LEU 54 HB3 0.31 0.13 0.00 -0.04 1.64 2.04 2jt1A8 LEU 54 HG 0.02 -0.09 -0.13 -0.04 1.64 1.40 2jt1A8 LEU 54 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.68 2jt1A8 LEU 54 HD23 0.07 0.02 -0.28 -0.04 0.89 0.66 2jt1A8 GLU 55 H 0.14 0.56 -0.01 -0.55 8.60 8.75 2jt1A8 GLU 55 HA 0.17 0.15 0.73 -0.75 4.29 4.58 2jt1A8 GLU 55 HB2 0.08 0.01 -0.28 -0.04 2.09 1.86 2jt1A8 GLU 55 HB3 0.04 -0.06 -0.20 -0.04 1.99 1.73 2jt1A8 GLU 55 HG2 0.01 -0.01 -0.14 -0.04 2.34 2.17 2jt1A8 GLU 55 HG3 -0.04 0.05 -0.38 -0.04 2.34 1.93 2jt1A8 LYS 56 H -0.36 0.17 0.08 -0.55 8.42 7.75 2jt1A8 LYS 56 HA -0.45 0.13 0.54 -0.75 4.32 3.78 2jt1A8 LYS 56 HB2 -0.93 0.03 0.03 -0.04 1.87 0.96 2jt1A8 LYS 56 HB3 -0.40 -0.00 0.18 -0.04 1.79 1.53 2jt1A8 LYS 56 HG2 -0.28 -0.02 -0.27 -0.04 1.46 0.85 2jt1A8 LYS 56 HG3 -0.38 -0.01 -0.08 -0.04 1.46 0.95 2jt1A8 LYS 56 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 2jt1A8 LYS 56 HD3 -0.08 0.01 -0.01 -0.04 1.68 1.56 2jt1A8 LYS 56 HE2 -0.03 0.00 -0.03 -0.04 2.99 2.90 2jt1A8 LYS 56 HE3 -0.11 -0.01 -0.07 -0.04 2.99 2.75 2jt1A8 VAL 57 H -0.38 0.65 0.21 -0.55 8.24 8.17 2jt1A8 VAL 57 HA -0.14 0.14 0.86 -0.75 4.13 4.24 2jt1A8 VAL 57 HB -0.17 0.04 0.10 -0.04 2.12 2.05 2jt1A8 VAL 57 HG13 -0.08 -0.01 -0.16 -0.04 0.97 0.68 2jt1A8 VAL 57 HG23 -0.07 0.02 -0.23 -0.04 0.95 0.63 2jt1A8 ASN 58 H -0.13 0.28 0.06 -0.55 8.53 8.19 2jt1A8 ASN 58 HA -0.15 0.23 0.98 -0.75 4.76 5.07 2jt1A8 ASN 58 HB2 -0.16 -0.03 -0.09 -0.04 2.88 2.56 2jt1A8 ASN 58 HB3 -0.10 0.01 0.11 -0.04 2.79 2.77 2jt1A8 ASN 58 HD21 -0.11 0.06 0.06 -0.04 7.03 6.99 2jt1A8 ASN 58 HD22 -0.07 0.55 0.13 -0.04 7.74 8.31 2jt1A8 ALA 59 H -0.08 0.26 0.07 -0.55 8.40 8.10 2jt1A8 ALA 59 HA -0.05 0.13 0.54 -0.75 4.34 4.20 2jt1A8 ALA 59 HB3 -0.04 0.01 0.07 -0.04 1.41 1.40 2jt1A8 GLY 60 H -0.06 0.09 -0.34 -0.55 8.43 7.58 2jt1A8 GLY 60 HA2 -0.03 0.02 0.20 -0.51 4.01 3.69 2jt1A8 GLY 60 HA3 -0.03 0.17 0.84 -0.51 4.01 4.49 2jt1A8 LYS 61 H -0.02 0.12 0.15 -0.55 8.42 8.11 2jt1A8 LYS 61 HA -0.03 0.15 0.56 -0.75 4.32 4.25 2jt1A8 LYS 61 HB2 -0.01 0.02 0.07 -0.04 1.87 1.90 2jt1A8 LYS 61 HB3 -0.01 -0.02 0.08 -0.04 1.79 1.80 2jt1A8 LYS 61 HG2 -0.02 0.03 -0.01 -0.04 1.46 1.42 2jt1A8 LYS 61 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.43 2jt1A8 LYS 61 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2jt1A8 LYS 61 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 2jt1A8 LYS 61 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 2jt1A8 LYS 61 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2jt1A8 GLY 62 H -0.02 0.13 0.06 -0.55 8.43 8.06 2jt1A8 GLY 62 HA2 -0.01 -0.02 0.37 -0.51 4.01 3.85 2jt1A8 GLY 62 HA3 -0.01 0.13 0.60 -0.51 4.01 4.22 2jt1A8 VAL 63 H -0.03 0.43 -0.57 -0.55 8.24 7.52 2jt1A8 VAL 63 HA -0.03 0.09 0.67 -0.75 4.13 4.11 2jt1A8 VAL 63 HB -0.05 0.03 0.02 -0.04 2.12 2.08 2jt1A8 VAL 63 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.88 2jt1A8 VAL 63 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.75 2jt1A8 PRO 64 HA -0.06 0.09 0.34 -0.51 4.44 4.30 2jt1A8 PRO 64 HB2 -0.04 -0.02 0.07 -0.04 2.28 2.25 2jt1A8 PRO 64 HB3 -0.01 0.04 0.09 -0.04 2.02 2.10 2jt1A8 PRO 64 HG2 -0.05 0.01 -0.08 -0.04 2.03 1.88 2jt1A8 PRO 64 HG3 -0.00 -0.01 0.06 -0.04 2.03 2.03 2jt1A8 PRO 64 HD2 -0.04 0.07 0.18 -0.04 3.68 3.85 2jt1A8 PRO 64 HD3 -0.02 0.23 0.24 -0.04 3.65 4.05 2jt1A8 GLY 65 H -0.16 0.07 0.09 -0.55 8.43 7.89 2jt1A8 GLY 65 HA2 -0.37 0.18 0.56 -0.51 4.01 3.87 2jt1A8 GLY 65 HA3 -0.54 -0.03 0.32 -0.51 4.01 3.25 2jt1A8 LEU 66 H -0.35 0.60 0.36 -0.55 8.37 8.44 2jt1A8 LEU 66 HA -0.34 -0.01 0.56 -0.75 4.35 3.80 2jt1A8 LEU 66 HB2 -0.18 0.07 0.15 -0.04 1.64 1.64 2jt1A8 LEU 66 HB3 -0.10 0.01 -0.09 -0.04 1.64 1.41 2jt1A8 LEU 66 HG -0.14 0.12 0.01 -0.04 1.64 1.59 2jt1A8 LEU 66 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.80 2jt1A8 LEU 66 HD23 -0.06 -0.02 -0.12 -0.04 0.89 0.65 2jt1A8 TRP 67 H 0.02 0.58 0.24 -0.55 7.97 8.27 2jt1A8 TRP 67 HA -0.04 0.27 0.78 -0.75 4.62 4.88 2jt1A8 TRP 67 HB2 -0.00 -0.08 0.07 -0.04 3.23 3.17 2jt1A8 TRP 67 HB3 -0.00 0.04 -0.03 -0.04 3.23 3.19 2jt1A8 TRP 67 HD1 -0.01 -0.12 -0.11 -0.04 7.22 6.94 2jt1A8 TRP 67 HE1 -0.01 -0.16 0.03 -0.04 10.20 10.02 2jt1A8 TRP 67 HE3 -0.03 0.10 -0.20 -0.04 7.59 7.42 2jt1A8 TRP 67 HZ2 -0.02 -0.07 -0.01 -0.04 7.44 7.30 2jt1A8 TRP 67 HZ3 -0.03 0.02 -0.21 -0.04 7.13 6.88 2jt1A8 TRP 67 HH2 -0.01 -0.03 -0.12 -0.04 7.19 7.00 2jt1A8 ARG 68 H 0.11 0.51 0.29 -0.55 8.46 8.83 2jt1A8 ARG 68 HA 0.09 0.17 0.82 -0.75 4.34 4.67 2jt1A8 ARG 68 HB2 0.02 -0.04 -0.04 -0.04 1.90 1.80 2jt1A8 ARG 68 HB3 0.03 0.02 0.01 -0.04 1.80 1.82 2jt1A8 ARG 68 HG2 0.04 0.12 0.17 -0.04 1.67 1.95 2jt1A8 ARG 68 HG3 0.04 0.05 0.14 -0.04 1.67 1.85 2jt1A8 ARG 68 HD2 0.01 0.00 -0.14 -0.04 3.22 3.05 2jt1A8 ARG 68 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2jt1A8 LEU 69 H 0.06 0.18 0.12 -0.55 8.37 8.18 2jt1A8 LEU 69 HA 0.08 0.19 1.08 -0.75 4.35 4.95 2jt1A8 LEU 69 HB2 0.04 0.15 0.05 -0.04 1.64 1.83 2jt1A8 LEU 69 HB3 0.05 -0.03 -0.02 -0.04 1.64 1.59 2jt1A8 LEU 69 HG 0.04 -0.07 0.02 -0.04 1.64 1.59 2jt1A8 LEU 69 HD13 0.03 0.01 -0.28 -0.04 0.93 0.65 2jt1A8 LEU 69 HD23 0.02 0.01 -0.05 -0.04 0.89 0.83 2jt1A8 LEU 70 H 0.06 0.61 0.12 -0.55 8.37 8.62 2jt1A8 LEU 70 HA 0.05 -0.04 0.50 -0.75 4.35 4.11 2jt1A8 LEU 70 HB2 0.04 0.09 0.16 -0.04 1.64 1.90 2jt1A8 LEU 70 HB3 0.04 -0.02 0.02 -0.04 1.64 1.64 2jt1A8 LEU 70 HG 0.09 0.05 -0.46 -0.04 1.64 1.28 2jt1A8 LEU 70 HD13 0.04 0.07 -0.07 -0.04 0.93 0.93 2jt1A8 LEU 70 HD23 0.11 -0.02 -0.16 -0.04 0.89 0.77 2jt1A8 GLU 71 H 0.03 0.19 0.15 -0.55 8.60 8.42 2jt1A8 GLU 71 HA 0.02 0.16 0.30 -0.75 4.29 4.01 2jt1A8 GLU 71 HB2 0.02 0.05 -0.01 -0.04 2.09 2.11 2jt1A8 GLU 71 HB3 0.02 -0.01 0.09 -0.04 1.99 2.04 2jt1A8 GLU 71 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 2jt1A8 GLU 71 HG3 0.01 0.01 0.00 -0.04 2.34 2.32