============================================================================= 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 -1.800 9.450 10.657 -99.200 -91.000 TYR 44 0.840 -7.219 2.368 5.451 -99.200 -91.000 HIS 49 0.900 4.956 -5.813 8.039 -99.200 -91.000 TRP 67 1.040 4.601 0.312 1.862 -99.200 -91.000 TRP6 67 1.020 4.141 -0.487 4.032 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jt1A11 MET 1 HA 0.01 -0.05 0.17 -0.75 4.52 3.90 2jt1A11 MET 1 HB2 0.00 0.05 -0.05 -0.04 2.15 2.11 2jt1A11 MET 1 HB3 0.00 -0.19 0.06 -0.04 2.03 1.86 2jt1A11 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 2jt1A11 MET 1 HG3 0.00 0.04 0.04 -0.04 2.56 2.60 2jt1A11 MET 1 HE3 -0.00 -0.02 0.03 -0.04 2.10 2.06 2jt1A11 SER 2 H 0.01 0.07 0.12 -0.55 8.46 8.11 2jt1A11 SER 2 HA 0.03 0.21 0.76 -0.75 4.49 4.75 2jt1A11 SER 2 HB2 0.01 -0.05 0.17 -0.04 3.95 4.03 2jt1A11 SER 2 HB3 0.02 -0.06 0.07 -0.04 3.93 3.92 2jt1A11 GLU 3 H -0.00 0.10 0.10 -0.55 8.60 8.24 2jt1A11 GLU 3 HA -0.01 0.07 0.28 -0.75 4.29 3.86 2jt1A11 GLU 3 HB2 -0.01 0.02 -0.30 -0.04 2.09 1.75 2jt1A11 GLU 3 HB3 -0.03 0.16 -0.32 -0.04 1.99 1.76 2jt1A11 GLU 3 HG2 -0.03 -0.00 0.12 -0.04 2.34 2.39 2jt1A11 GLU 3 HG3 -0.02 -0.01 0.04 -0.04 2.34 2.31 2jt1A11 SER 4 H -0.02 0.01 -0.47 -0.55 8.46 7.43 2jt1A11 SER 4 HA -0.03 -0.02 0.27 -0.75 4.49 3.96 2jt1A11 SER 4 HB2 -0.03 0.31 0.07 -0.04 3.95 4.25 2jt1A11 SER 4 HB3 -0.03 -0.06 0.20 -0.04 3.93 4.00 2jt1A11 ILE 5 H -0.08 0.54 -0.23 -0.55 8.25 7.93 2jt1A11 ILE 5 HA -0.11 0.09 0.28 -0.75 4.18 3.68 2jt1A11 ILE 5 HB -0.14 0.16 0.08 -0.04 1.89 1.95 2jt1A11 ILE 5 HG12 -0.30 0.03 -0.03 -0.04 1.49 1.15 2jt1A11 ILE 5 HG13 -0.33 -0.11 -0.08 -0.04 1.21 0.65 2jt1A11 ILE 5 HG23 -0.33 0.00 -0.01 -0.04 0.93 0.55 2jt1A11 ILE 5 HD13 -0.12 0.01 0.03 -0.04 0.88 0.76 2jt1A11 VAL 6 H -0.11 0.05 -0.45 -0.55 8.24 7.17 2jt1A11 VAL 6 HA -0.15 0.06 0.33 -0.75 4.13 3.61 2jt1A11 VAL 6 HB -0.04 -0.02 0.02 -0.04 2.12 2.04 2jt1A11 VAL 6 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.83 2jt1A11 VAL 6 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 2jt1A11 THR 7 H -0.06 0.27 -0.14 -0.55 8.28 7.80 2jt1A11 THR 7 HA -0.04 0.04 0.37 -0.75 4.39 4.01 2jt1A11 THR 7 HB -0.04 0.11 0.12 -0.04 4.32 4.47 2jt1A11 THR 7 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 2jt1A11 LYS 8 H -0.07 0.26 -0.23 -0.55 8.42 7.82 2jt1A11 LYS 8 HA -0.05 0.03 0.37 -0.75 4.32 3.92 2jt1A11 LYS 8 HB2 -0.06 0.01 0.09 -0.04 1.87 1.87 2jt1A11 LYS 8 HB3 -0.10 0.16 0.16 -0.04 1.79 1.98 2jt1A11 LYS 8 HG2 -0.06 0.06 -0.01 -0.04 1.46 1.41 2jt1A11 LYS 8 HG3 -0.07 -0.04 -0.26 -0.04 1.46 1.05 2jt1A11 LYS 8 HD2 -0.04 -0.09 0.06 -0.04 1.69 1.57 2jt1A11 LYS 8 HD3 -0.04 0.01 0.01 -0.04 1.68 1.62 2jt1A11 LYS 8 HE2 -0.04 0.11 -0.03 -0.04 2.99 2.99 2jt1A11 LYS 8 HE3 -0.04 -0.05 -0.14 -0.04 2.99 2.72 2jt1A11 ILE 9 H -0.12 0.53 -0.11 -0.55 8.25 8.01 2jt1A11 ILE 9 HA -0.10 0.01 0.34 -0.75 4.18 3.68 2jt1A11 ILE 9 HB -0.14 0.13 0.11 -0.04 1.89 1.95 2jt1A11 ILE 9 HG12 -0.18 -0.03 -0.01 -0.04 1.49 1.22 2jt1A11 ILE 9 HG13 -0.22 0.28 0.05 -0.04 1.21 1.27 2jt1A11 ILE 9 HG23 -0.16 -0.03 -0.13 -0.04 0.93 0.57 2jt1A11 ILE 9 HD13 -0.41 -0.03 -0.09 -0.04 0.88 0.32 2jt1A11 ILE 10 H -0.07 0.53 -0.19 -0.55 8.25 7.97 2jt1A11 ILE 10 HA -0.03 -0.02 0.43 -0.75 4.18 3.80 2jt1A11 ILE 10 HB -0.03 0.15 0.15 -0.04 1.89 2.12 2jt1A11 ILE 10 HG12 -0.02 -0.07 -0.01 -0.04 1.49 1.35 2jt1A11 ILE 10 HG13 -0.05 0.27 0.07 -0.04 1.21 1.47 2jt1A11 ILE 10 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.79 2jt1A11 ILE 10 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.74 2jt1A11 SER 11 H -0.04 0.61 -0.06 -0.55 8.46 8.42 2jt1A11 SER 11 HA -0.01 0.01 0.45 -0.75 4.49 4.18 2jt1A11 SER 11 HB2 -0.03 0.15 0.15 -0.04 3.95 4.19 2jt1A11 SER 11 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 2jt1A11 ILE 12 H -0.04 0.51 -0.31 -0.55 8.25 7.86 2jt1A11 ILE 12 HA -0.02 0.03 0.47 -0.75 4.18 3.90 2jt1A11 ILE 12 HB -0.06 0.18 0.17 -0.04 1.89 2.13 2jt1A11 ILE 12 HG12 -0.03 -0.03 -0.05 -0.04 1.49 1.33 2jt1A11 ILE 12 HG13 -0.05 0.36 -0.01 -0.04 1.21 1.47 2jt1A11 ILE 12 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.77 2jt1A11 ILE 12 HD13 -0.06 -0.02 -0.13 -0.04 0.88 0.62 2jt1A11 VAL 13 H -0.03 0.51 -0.11 -0.55 8.24 8.06 2jt1A11 VAL 13 HA 0.03 -0.02 0.45 -0.75 4.13 3.83 2jt1A11 VAL 13 HB 0.01 0.18 0.13 -0.04 2.12 2.40 2jt1A11 VAL 13 HG13 0.10 -0.01 -0.14 -0.04 0.97 0.88 2jt1A11 VAL 13 HG23 -0.04 0.07 0.00 -0.04 0.95 0.94 2jt1A11 GLN 14 H 0.01 0.44 -0.22 -0.55 8.47 8.15 2jt1A11 GLN 14 HA 0.02 0.04 0.48 -0.75 4.36 4.15 2jt1A11 GLN 14 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 2jt1A11 GLN 14 HB3 0.00 0.14 0.16 -0.04 2.02 2.28 2jt1A11 GLN 14 HG2 0.01 0.01 -0.21 -0.04 2.40 2.16 2jt1A11 GLN 14 HG3 0.01 -0.01 -0.00 -0.04 2.39 2.34 2jt1A11 GLN 14 HE21 0.01 0.00 -0.03 -0.04 6.97 6.91 2jt1A11 GLN 14 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2jt1A11 GLU 15 H 0.00 0.58 -0.10 -0.55 8.60 8.53 2jt1A11 GLU 15 HA 0.00 0.02 0.32 -0.75 4.29 3.88 2jt1A11 GLU 15 HB2 -0.00 0.11 0.15 -0.04 2.09 2.30 2jt1A11 GLU 15 HB3 -0.00 0.05 0.25 -0.04 1.99 2.26 2jt1A11 GLU 15 HG2 -0.00 -0.02 -0.01 -0.04 2.34 2.27 2jt1A11 GLU 15 HG3 0.00 -0.02 -0.19 -0.04 2.34 2.09 2jt1A11 ARG 16 H 0.01 0.70 -0.04 -0.55 8.46 8.58 2jt1A11 ARG 16 HA 0.02 0.04 0.39 -0.75 4.34 4.03 2jt1A11 ARG 16 HB2 0.03 0.07 0.14 -0.04 1.90 2.10 2jt1A11 ARG 16 HB3 0.03 -0.07 0.06 -0.04 1.80 1.79 2jt1A11 ARG 16 HG2 0.01 0.11 0.05 -0.04 1.67 1.80 2jt1A11 ARG 16 HG3 0.02 -0.12 -0.08 -0.04 1.67 1.45 2jt1A11 ARG 16 HD2 0.02 -0.07 0.04 -0.04 3.22 3.17 2jt1A11 ARG 16 HD3 0.01 0.03 0.01 -0.04 3.22 3.23 2jt1A11 GLN 17 H 0.03 0.42 -0.18 -0.55 8.47 8.19 2jt1A11 GLN 17 HA 0.03 0.16 0.54 -0.75 4.36 4.34 2jt1A11 GLN 17 HB2 0.03 0.02 0.07 -0.04 2.15 2.23 2jt1A11 GLN 17 HB3 0.04 -0.05 0.19 -0.04 2.02 2.16 2jt1A11 GLN 17 HG2 0.03 0.16 0.24 -0.04 2.40 2.79 2jt1A11 GLN 17 HG3 0.02 0.02 -0.29 -0.04 2.39 2.10 2jt1A11 GLN 17 HE21 0.03 -0.01 -0.03 -0.04 6.97 6.92 2jt1A11 GLN 17 HE22 0.02 0.02 -0.05 -0.04 7.69 7.64 2jt1A11 ASN 18 H 0.02 0.40 -0.40 -0.55 8.53 8.00 2jt1A11 ASN 18 HA 0.01 0.02 0.52 -0.75 4.76 4.56 2jt1A11 ASN 18 HB2 0.01 0.08 0.06 -0.04 2.88 2.99 2jt1A11 ASN 18 HB3 0.01 0.16 0.12 -0.04 2.79 3.04 2jt1A11 ASN 18 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.95 2jt1A11 ASN 18 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 2jt1A11 MET 19 H 0.01 0.26 -0.35 -0.55 8.47 7.84 2jt1A11 MET 19 HA 0.01 0.06 0.75 -0.75 4.52 4.59 2jt1A11 MET 19 HB2 0.01 0.17 0.24 -0.04 2.15 2.53 2jt1A11 MET 19 HB3 0.01 -0.08 0.00 -0.04 2.03 1.92 2jt1A11 MET 19 HG2 0.01 0.08 0.00 -0.04 2.63 2.68 2jt1A11 MET 19 HG3 0.01 -0.08 0.02 -0.04 2.56 2.47 2jt1A11 MET 19 HE3 0.00 -0.01 -0.01 -0.04 2.10 2.04 2jt1A11 ASP 20 H 0.02 0.56 0.05 -0.55 8.40 8.47 2jt1A11 ASP 20 HA 0.01 0.05 0.83 -0.75 4.63 4.76 2jt1A11 ASP 20 HB2 0.02 0.20 0.28 -0.04 2.71 3.16 2jt1A11 ASP 20 HB3 0.01 -0.12 0.16 -0.04 2.70 2.71 2jt1A11 ASP 21 H 0.01 0.26 -0.10 -0.55 8.40 8.02 2jt1A11 ASP 21 HA 0.01 0.21 0.32 -0.75 4.63 4.42 2jt1A11 ASP 21 HB2 0.01 0.09 0.06 -0.04 2.71 2.82 2jt1A11 ASP 21 HB3 0.01 -0.08 0.09 -0.04 2.70 2.67 2jt1A11 GLY 22 H 0.01 0.05 -0.27 -0.55 8.43 7.67 2jt1A11 GLY 22 HA2 0.00 0.19 0.71 -0.51 4.01 4.41 2jt1A11 GLY 22 HA3 0.00 -0.04 0.28 -0.51 4.01 3.74 2jt1A11 ALA 23 H 0.01 0.45 -0.51 -0.55 8.40 7.80 2jt1A11 ALA 23 HA -0.00 0.07 0.56 -0.75 4.34 4.22 2jt1A11 ALA 23 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.33 2jt1A11 PRO 24 HA 0.03 0.09 0.34 -0.51 4.44 4.39 2jt1A11 PRO 24 HB2 0.00 -0.03 -0.34 -0.04 2.28 1.87 2jt1A11 PRO 24 HB3 0.02 0.03 -0.09 -0.04 2.02 1.94 2jt1A11 PRO 24 HG2 -0.03 -0.02 -0.04 -0.04 2.03 1.89 2jt1A11 PRO 24 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.96 2jt1A11 PRO 24 HD2 -0.01 0.09 0.13 -0.04 3.68 3.85 2jt1A11 PRO 24 HD3 -0.00 0.15 0.01 -0.04 3.65 3.77 2jt1A11 VAL 25 H 0.10 0.63 0.26 -0.55 8.24 8.67 2jt1A11 VAL 25 HA 0.08 0.09 0.29 -0.75 4.13 3.83 2jt1A11 VAL 25 HB 0.22 -0.02 0.16 -0.04 2.12 2.45 2jt1A11 VAL 25 HG13 0.10 0.01 -0.02 -0.04 0.97 1.01 2jt1A11 VAL 25 HG23 0.07 -0.01 0.18 -0.04 0.95 1.15 2jt1A11 LYS 26 H 0.10 0.14 0.21 -0.55 8.42 8.31 2jt1A11 LYS 26 HA 0.14 0.27 0.92 -0.75 4.32 4.90 2jt1A11 LYS 26 HB2 0.07 -0.11 0.12 -0.04 1.87 1.91 2jt1A11 LYS 26 HB3 0.07 -0.04 0.10 -0.04 1.79 1.88 2jt1A11 LYS 26 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 2jt1A11 LYS 26 HG3 0.03 0.11 -0.09 -0.04 1.46 1.47 2jt1A11 LYS 26 HD2 0.05 -0.15 -0.01 -0.04 1.69 1.54 2jt1A11 LYS 26 HD3 0.04 -0.06 0.05 -0.04 1.68 1.67 2jt1A11 LYS 26 HE2 0.02 -0.08 -0.02 -0.04 2.99 2.87 2jt1A11 LYS 26 HE3 0.01 0.02 -0.09 -0.04 2.99 2.90 2jt1A11 THR 27 H 0.24 0.31 0.16 -0.55 8.28 8.44 2jt1A11 THR 27 HA 0.21 0.08 0.28 -0.75 4.39 4.21 2jt1A11 THR 27 HB 0.18 -0.01 0.11 -0.04 4.32 4.56 2jt1A11 THR 27 HG23 0.12 -0.00 -0.11 -0.04 1.22 1.19 2jt1A11 ARG 28 H 0.09 0.14 -0.14 -0.55 8.46 7.99 2jt1A11 ARG 28 HA 0.04 0.06 0.38 -0.75 4.34 4.07 2jt1A11 ARG 28 HB2 0.04 -0.00 0.05 -0.04 1.90 1.95 2jt1A11 ARG 28 HB3 0.03 0.07 0.00 -0.04 1.80 1.86 2jt1A11 ARG 28 HG2 0.05 0.00 0.03 -0.04 1.67 1.71 2jt1A11 ARG 28 HG3 0.06 -0.04 0.06 -0.04 1.67 1.71 2jt1A11 ARG 28 HD2 0.03 0.03 0.00 -0.04 3.22 3.24 2jt1A11 ARG 28 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 2jt1A11 ASP 29 H 0.06 0.11 -0.25 -0.55 8.40 7.77 2jt1A11 ASP 29 HA 0.02 0.07 0.39 -0.75 4.63 4.36 2jt1A11 ASP 29 HB2 0.05 0.13 0.17 -0.04 2.71 3.02 2jt1A11 ASP 29 HB3 0.03 0.05 0.05 -0.04 2.70 2.78 2jt1A11 ILE 30 H 0.02 0.35 -0.28 -0.55 8.25 7.79 2jt1A11 ILE 30 HA -0.03 0.07 0.45 -0.75 4.18 3.91 2jt1A11 ILE 30 HB -0.10 0.10 0.09 -0.04 1.89 1.94 2jt1A11 ILE 30 HG12 -0.05 0.00 -0.12 -0.04 1.49 1.29 2jt1A11 ILE 30 HG13 0.01 0.13 -0.04 -0.04 1.21 1.27 2jt1A11 ILE 30 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.64 2jt1A11 ILE 30 HD13 -0.28 -0.01 -0.12 -0.04 0.88 0.43 2jt1A11 ALA 31 H -0.01 0.47 -0.05 -0.55 8.40 8.27 2jt1A11 ALA 31 HA -0.02 -0.03 0.41 -0.75 4.34 3.94 2jt1A11 ALA 31 HB3 0.01 0.05 0.03 -0.04 1.41 1.46 2jt1A11 ASP 32 H 0.00 0.50 -0.27 -0.55 8.40 8.08 2jt1A11 ASP 32 HA 0.00 0.04 0.46 -0.75 4.63 4.38 2jt1A11 ASP 32 HB2 0.01 -0.02 0.07 -0.04 2.71 2.73 2jt1A11 ASP 32 HB3 0.01 0.10 0.21 -0.04 2.70 2.97 2jt1A11 ALA 33 H -0.01 0.56 0.00 -0.55 8.40 8.41 2jt1A11 ALA 33 HA -0.01 0.04 0.32 -0.75 4.34 3.93 2jt1A11 ALA 33 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.45 2jt1A11 ALA 34 H -0.03 0.39 -0.24 -0.55 8.40 7.96 2jt1A11 ALA 34 HA -0.04 0.09 0.56 -0.75 4.34 4.19 2jt1A11 ALA 34 HB3 -0.07 -0.04 0.01 -0.04 1.41 1.27 2jt1A11 GLY 35 H -0.02 0.26 -0.32 -0.55 8.43 7.80 2jt1A11 GLY 35 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2jt1A11 GLY 35 HA3 -0.01 0.06 0.60 -0.51 4.01 4.16 2jt1A11 LEU 36 H -0.01 0.31 0.12 -0.55 8.37 8.24 2jt1A11 LEU 36 HA 0.01 0.22 0.84 -0.75 4.35 4.66 2jt1A11 LEU 36 HB2 -0.01 -0.03 -0.04 -0.04 1.64 1.51 2jt1A11 LEU 36 HB3 0.02 -0.13 0.07 -0.04 1.64 1.56 2jt1A11 LEU 36 HG -0.05 0.04 -0.42 -0.04 1.64 1.16 2jt1A11 LEU 36 HD13 -0.10 -0.01 -0.09 -0.04 0.93 0.68 2jt1A11 LEU 36 HD23 -0.02 0.06 -0.11 -0.04 0.89 0.78 2jt1A11 SER 37 H 0.04 0.13 0.13 -0.55 8.46 8.21 2jt1A11 SER 37 HA 0.04 0.18 0.55 -0.75 4.49 4.51 2jt1A11 SER 37 HB2 0.07 -0.07 0.11 -0.04 3.95 4.02 2jt1A11 SER 37 HB3 0.07 -0.04 0.09 -0.04 3.93 4.00 2jt1A11 ILE 38 H 0.05 0.21 0.17 -0.55 8.25 8.14 2jt1A11 ILE 38 HA 0.05 0.11 0.28 -0.75 4.18 3.87 2jt1A11 ILE 38 HB 0.08 -0.06 0.17 -0.04 1.89 2.04 2jt1A11 ILE 38 HG12 0.04 0.01 0.14 -0.04 1.49 1.64 2jt1A11 ILE 38 HG13 0.05 0.06 0.05 -0.04 1.21 1.33 2jt1A11 ILE 38 HG23 0.08 0.02 -0.12 -0.04 0.93 0.87 2jt1A11 ILE 38 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 2jt1A11 TYR 39 H 0.17 0.13 -0.02 -0.55 8.29 8.02 2jt1A11 TYR 39 HA 0.02 0.10 0.41 -0.75 4.56 4.33 2jt1A11 TYR 39 HB2 0.01 0.05 0.10 -0.04 3.06 3.18 2jt1A11 TYR 39 HB3 0.01 -0.03 0.05 -0.04 2.98 2.97 2jt1A11 TYR 39 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 2jt1A11 TYR 39 HE2 -0.01 0.03 -0.03 -0.04 6.85 6.81 2jt1A11 GLN 40 H 0.08 0.02 -0.38 -0.55 8.47 7.65 2jt1A11 GLN 40 HA -0.17 0.07 0.39 -0.75 4.36 3.89 2jt1A11 GLN 40 HB2 0.05 -0.02 0.09 -0.04 2.15 2.24 2jt1A11 GLN 40 HB3 0.06 0.14 0.14 -0.04 2.02 2.31 2jt1A11 GLN 40 HG2 0.25 0.02 -0.20 -0.04 2.40 2.43 2jt1A11 GLN 40 HG3 0.09 0.02 0.03 -0.04 2.39 2.50 2jt1A11 GLN 40 HE21 0.16 0.02 0.00 -0.04 6.97 7.11 2jt1A11 GLN 40 HE22 0.06 0.07 0.02 -0.04 7.69 7.80 2jt1A11 VAL 41 H 0.02 0.64 -0.13 -0.55 8.24 8.23 2jt1A11 VAL 41 HA 0.09 0.02 0.39 -0.75 4.13 3.87 2jt1A11 VAL 41 HB -0.01 0.10 0.06 -0.04 2.12 2.23 2jt1A11 VAL 41 HG13 -0.12 -0.02 -0.15 -0.04 0.97 0.64 2jt1A11 VAL 41 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.83 2jt1A11 ARG 42 H -0.03 0.62 -0.12 -0.55 8.46 8.38 2jt1A11 ARG 42 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 2jt1A11 ARG 42 HB2 -0.06 0.16 0.22 -0.04 1.90 2.18 2jt1A11 ARG 42 HB3 0.03 -0.01 -0.01 -0.04 1.80 1.77 2jt1A11 ARG 42 HG2 0.08 0.09 -0.01 -0.04 1.67 1.80 2jt1A11 ARG 42 HG3 0.13 -0.04 -0.04 -0.04 1.67 1.68 2jt1A11 ARG 42 HD2 0.21 -0.04 0.02 -0.04 3.22 3.36 2jt1A11 ARG 42 HD3 0.17 -0.01 -0.01 -0.04 3.22 3.32 2jt1A11 LEU 43 H -0.27 0.52 -0.22 -0.55 8.37 7.85 2jt1A11 LEU 43 HA -0.18 0.02 0.37 -0.75 4.35 3.80 2jt1A11 LEU 43 HB2 -0.47 0.16 0.18 -0.04 1.64 1.47 2jt1A11 LEU 43 HB3 -0.36 -0.03 0.02 -0.04 1.64 1.23 2jt1A11 LEU 43 HG -0.82 0.27 0.10 -0.04 1.64 1.15 2jt1A11 LEU 43 HD13 -0.44 -0.02 -0.01 -0.04 0.93 0.42 2jt1A11 LEU 43 HD23 -0.32 -0.02 -0.01 -0.04 0.89 0.49 2jt1A11 TYR 44 H -0.17 0.44 -0.10 -0.55 8.29 7.91 2jt1A11 TYR 44 HA -0.10 0.02 0.37 -0.75 4.56 4.10 2jt1A11 TYR 44 HB2 -0.15 0.09 0.15 -0.04 3.06 3.11 2jt1A11 TYR 44 HB3 -0.13 -0.04 -0.02 -0.04 2.98 2.75 2jt1A11 TYR 44 HD2 -0.09 0.02 -0.06 -0.04 7.15 6.98 2jt1A11 TYR 44 HE2 -0.05 -0.03 -0.03 -0.04 6.85 6.69 2jt1A11 LEU 45 H -0.16 0.70 -0.14 -0.55 8.37 8.22 2jt1A11 LEU 45 HA -0.41 0.00 0.32 -0.75 4.35 3.51 2jt1A11 LEU 45 HB2 -0.65 0.07 0.12 -0.04 1.64 1.14 2jt1A11 LEU 45 HB3 -2.38 -0.04 -0.07 -0.04 1.64 -0.89 2jt1A11 LEU 45 HG -0.39 0.26 0.00 -0.04 1.64 1.47 2jt1A11 LEU 45 HD13 -0.92 -0.02 -0.11 -0.04 0.93 -0.17 2jt1A11 LEU 45 HD23 -0.59 -0.02 -0.09 -0.04 0.89 0.15 2jt1A11 GLU 46 H -0.07 0.65 -0.02 -0.55 8.60 8.61 2jt1A11 GLU 46 HA 0.40 0.03 0.37 -0.75 4.29 4.33 2jt1A11 GLU 46 HB2 0.08 0.11 0.11 -0.04 2.09 2.35 2jt1A11 GLU 46 HB3 0.18 -0.02 0.04 -0.04 1.99 2.15 2jt1A11 GLU 46 HG2 0.57 -0.05 -0.01 -0.04 2.34 2.80 2jt1A11 GLU 46 HG3 0.25 0.14 0.11 -0.04 2.34 2.79 2jt1A11 GLN 47 H -0.01 0.50 -0.27 -0.55 8.47 8.14 2jt1A11 GLN 47 HA 0.02 0.07 0.70 -0.75 4.36 4.40 2jt1A11 GLN 47 HB2 -0.03 0.12 0.15 -0.04 2.15 2.35 2jt1A11 GLN 47 HB3 -0.01 -0.06 0.03 -0.04 2.02 1.94 2jt1A11 GLN 47 HG2 -0.06 0.12 0.07 -0.04 2.40 2.49 2jt1A11 GLN 47 HG3 -0.09 -0.06 -0.00 -0.04 2.39 2.20 2jt1A11 GLN 47 HE21 -0.03 -0.00 -0.03 -0.04 6.97 6.87 2jt1A11 GLN 47 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2jt1A11 LEU 48 H 0.01 0.62 -0.06 -0.55 8.37 8.38 2jt1A11 LEU 48 HA 0.03 0.02 0.55 -0.75 4.35 4.20 2jt1A11 LEU 48 HB2 -0.04 0.16 0.20 -0.04 1.64 1.92 2jt1A11 LEU 48 HB3 0.02 -0.15 0.07 -0.04 1.64 1.53 2jt1A11 LEU 48 HG 0.02 0.22 0.10 -0.04 1.64 1.93 2jt1A11 LEU 48 HD13 -0.07 -0.03 -0.08 -0.04 0.93 0.71 2jt1A11 LEU 48 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 2jt1A11 HIS 49 H 0.20 0.44 -0.30 -0.55 8.41 8.20 2jt1A11 HIS 49 HA 0.13 0.19 0.75 -0.75 4.63 4.95 2jt1A11 HIS 49 HB2 0.43 -0.01 0.06 -0.04 3.26 3.70 2jt1A11 HIS 49 HB3 0.21 0.12 0.15 -0.04 3.20 3.64 2jt1A11 HIS 49 HD2 0.09 0.01 -0.05 -0.04 6.97 6.97 2jt1A11 HIS 49 HE1 0.03 -0.03 0.04 -0.04 7.75 7.75 2jt1A11 ASP 50 H 0.07 0.32 -0.18 -0.55 8.40 8.06 2jt1A11 ASP 50 HA -0.15 0.04 0.39 -0.75 4.63 4.16 2jt1A11 ASP 50 HB2 0.01 0.07 0.21 -0.04 2.71 2.97 2jt1A11 ASP 50 HB3 -0.00 0.08 0.21 -0.04 2.70 2.95 2jt1A11 VAL 51 H 0.00 0.42 -0.19 -0.55 8.24 7.92 2jt1A11 VAL 51 HA -0.02 0.10 0.58 -0.75 4.13 4.04 2jt1A11 VAL 51 HB 0.00 -0.02 0.08 -0.04 2.12 2.14 2jt1A11 VAL 51 HG13 0.00 0.02 0.00 -0.04 0.97 0.95 2jt1A11 VAL 51 HG23 0.02 0.00 0.01 -0.04 0.95 0.93 2jt1A11 GLY 52 H -0.01 0.16 -0.61 -0.55 8.43 7.42 2jt1A11 GLY 52 HA2 -0.00 0.08 0.19 -0.51 4.01 3.76 2jt1A11 GLY 52 HA3 0.00 0.11 0.55 -0.51 4.01 4.16 2jt1A11 VAL 53 H 0.06 0.51 0.14 -0.55 8.24 8.40 2jt1A11 VAL 53 HA 0.04 0.16 0.82 -0.75 4.13 4.41 2jt1A11 VAL 53 HB 0.04 -0.02 0.16 -0.04 2.12 2.27 2jt1A11 VAL 53 HG13 0.02 -0.02 -0.09 -0.04 0.97 0.84 2jt1A11 VAL 53 HG23 0.02 -0.00 -0.06 -0.04 0.95 0.86 2jt1A11 LEU 54 H 0.14 0.34 -0.14 -0.55 8.37 8.17 2jt1A11 LEU 54 HA 0.16 0.10 0.64 -0.75 4.35 4.50 2jt1A11 LEU 54 HB2 0.24 0.04 -0.11 -0.04 1.64 1.76 2jt1A11 LEU 54 HB3 0.35 -0.02 -0.18 -0.04 1.64 1.74 2jt1A11 LEU 54 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 2jt1A11 LEU 54 HD13 -0.18 0.00 -0.11 -0.04 0.93 0.60 2jt1A11 LEU 54 HD23 0.05 0.02 -0.22 -0.04 0.89 0.70 2jt1A11 GLU 55 H 0.16 0.68 0.16 -0.55 8.60 9.05 2jt1A11 GLU 55 HA 0.18 0.13 0.74 -0.75 4.29 4.58 2jt1A11 GLU 55 HB2 0.11 0.02 -0.02 -0.04 2.09 2.16 2jt1A11 GLU 55 HB3 0.06 0.18 0.14 -0.04 1.99 2.32 2jt1A11 GLU 55 HG2 -0.03 -0.07 -0.45 -0.04 2.34 1.74 2jt1A11 GLU 55 HG3 0.05 -0.01 -0.04 -0.04 2.34 2.30 2jt1A11 LYS 56 H -0.45 0.19 0.08 -0.55 8.42 7.68 2jt1A11 LYS 56 HA -0.59 0.19 0.62 -0.75 4.32 3.78 2jt1A11 LYS 56 HB2 -0.46 -0.02 0.17 -0.04 1.87 1.53 2jt1A11 LYS 56 HB3 -0.48 -0.01 0.02 -0.04 1.79 1.28 2jt1A11 LYS 56 HG2 -1.24 -0.01 -0.14 -0.04 1.46 0.03 2jt1A11 LYS 56 HG3 -0.83 0.04 -0.10 -0.04 1.46 0.53 2jt1A11 LYS 56 HD2 -0.27 0.01 -0.05 -0.04 1.69 1.34 2jt1A11 LYS 56 HD3 -0.31 0.07 -0.10 -0.04 1.68 1.30 2jt1A11 LYS 56 HE2 0.01 -0.04 -0.10 -0.04 2.99 2.81 2jt1A11 LYS 56 HE3 0.20 0.02 -0.06 -0.04 2.99 3.10 2jt1A11 VAL 57 H -0.22 0.79 0.22 -0.55 8.24 8.48 2jt1A11 VAL 57 HA -0.10 0.01 0.65 -0.75 4.13 3.94 2jt1A11 VAL 57 HB -0.10 0.03 0.15 -0.04 2.12 2.16 2jt1A11 VAL 57 HG13 -0.05 0.00 -0.04 -0.04 0.97 0.84 2jt1A11 VAL 57 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.90 2jt1A11 ASN 58 H -0.08 0.17 0.22 -0.55 8.53 8.30 2jt1A11 ASN 58 HA -0.07 0.02 0.35 -0.75 4.76 4.31 2jt1A11 ASN 58 HB2 -0.07 -0.00 -0.11 -0.04 2.88 2.66 2jt1A11 ASN 58 HB3 -0.11 0.17 0.29 -0.04 2.79 3.10 2jt1A11 ASN 58 HD21 -0.07 0.01 0.03 -0.04 7.03 6.97 2jt1A11 ASN 58 HD22 -0.05 -0.00 0.02 -0.04 7.74 7.67 2jt1A11 ALA 59 H -0.12 0.25 -0.16 -0.55 8.40 7.82 2jt1A11 ALA 59 HA -0.14 0.27 0.46 -0.75 4.34 4.18 2jt1A11 ALA 59 HB3 -0.15 -0.01 0.07 -0.04 1.41 1.28 2jt1A11 GLY 60 H -0.06 0.01 -0.27 -0.55 8.43 7.56 2jt1A11 GLY 60 HA2 -0.03 0.04 0.31 -0.51 4.01 3.82 2jt1A11 GLY 60 HA3 -0.03 0.06 0.28 -0.51 4.01 3.81 2jt1A11 LYS 61 H -0.02 0.20 0.25 -0.55 8.42 8.29 2jt1A11 LYS 61 HA -0.01 0.19 0.80 -0.75 4.32 4.55 2jt1A11 LYS 61 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 2jt1A11 LYS 61 HB3 -0.00 0.02 0.20 -0.04 1.79 1.96 2jt1A11 LYS 61 HG2 -0.01 0.08 -0.05 -0.04 1.46 1.44 2jt1A11 LYS 61 HG3 -0.01 -0.10 -0.29 -0.04 1.46 1.03 2jt1A11 LYS 61 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 2jt1A11 LYS 61 HD3 -0.00 -0.00 -0.03 -0.04 1.68 1.60 2jt1A11 LYS 61 HE2 -0.01 0.01 0.00 -0.04 2.99 2.96 2jt1A11 LYS 61 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 2jt1A11 GLY 62 H -0.03 0.37 -0.07 -0.55 8.43 8.15 2jt1A11 GLY 62 HA2 -0.01 -0.01 0.23 -0.51 4.01 3.71 2jt1A11 GLY 62 HA3 0.00 0.17 0.77 -0.51 4.01 4.44 2jt1A11 VAL 63 H -0.06 0.41 0.29 -0.55 8.24 8.33 2jt1A11 VAL 63 HA -0.03 0.23 0.93 -0.75 4.13 4.51 2jt1A11 VAL 63 HB -0.05 0.04 0.00 -0.04 2.12 2.08 2jt1A11 VAL 63 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 2jt1A11 VAL 63 HG23 -0.08 -0.01 -0.12 -0.04 0.95 0.71 2jt1A11 PRO 64 HA -0.24 0.02 0.49 -0.51 4.44 4.20 2jt1A11 PRO 64 HB2 -0.01 0.01 0.20 -0.04 2.28 2.44 2jt1A11 PRO 64 HB3 0.06 -0.01 0.09 -0.04 2.02 2.11 2jt1A11 PRO 64 HG2 0.03 0.01 0.10 -0.04 2.03 2.12 2jt1A11 PRO 64 HG3 0.04 0.05 0.05 -0.04 2.03 2.12 2jt1A11 PRO 64 HD2 -0.02 0.09 0.17 -0.04 3.68 3.88 2jt1A11 PRO 64 HD3 -0.01 0.21 0.21 -0.04 3.65 4.02 2jt1A11 GLY 65 H -0.43 0.16 0.05 -0.55 8.43 7.66 2jt1A11 GLY 65 HA2 -0.19 0.14 0.67 -0.51 4.01 4.12 2jt1A11 GLY 65 HA3 -0.26 0.16 0.20 -0.51 4.01 3.60 2jt1A11 LEU 66 H -0.25 0.67 0.21 -0.55 8.37 8.45 2jt1A11 LEU 66 HA -0.20 0.20 0.78 -0.75 4.35 4.38 2jt1A11 LEU 66 HB2 -0.10 -0.08 0.06 -0.04 1.64 1.48 2jt1A11 LEU 66 HB3 -0.04 0.04 -0.27 -0.04 1.64 1.32 2jt1A11 LEU 66 HG -0.09 -0.06 -0.10 -0.04 1.64 1.35 2jt1A11 LEU 66 HD13 -0.03 0.01 -0.10 -0.04 0.93 0.77 2jt1A11 LEU 66 HD23 -0.03 0.03 -0.22 -0.04 0.89 0.64 2jt1A11 TRP 67 H 0.06 0.64 0.22 -0.55 7.97 8.34 2jt1A11 TRP 67 HA -0.04 0.22 0.51 -0.75 4.62 4.56 2jt1A11 TRP 67 HB2 -0.01 -0.07 0.03 -0.04 3.23 3.14 2jt1A11 TRP 67 HB3 -0.01 -0.01 -0.09 -0.04 3.23 3.07 2jt1A11 TRP 67 HD1 -0.01 -0.08 -0.30 -0.04 7.22 6.80 2jt1A11 TRP 67 HE1 -0.00 -0.08 -0.06 -0.04 10.20 10.02 2jt1A11 TRP 67 HE3 -0.03 0.03 -0.34 -0.04 7.59 7.20 2jt1A11 TRP 67 HZ2 -0.01 -0.01 -0.08 -0.04 7.44 7.30 2jt1A11 TRP 67 HZ3 -0.03 0.10 -0.29 -0.04 7.13 6.86 2jt1A11 TRP 67 HH2 -0.01 0.00 -0.20 -0.04 7.19 6.94 2jt1A11 ARG 68 H 0.15 0.65 0.31 -0.55 8.46 9.03 2jt1A11 ARG 68 HA 0.10 0.10 0.80 -0.75 4.34 4.58 2jt1A11 ARG 68 HB2 0.04 -0.01 -0.04 -0.04 1.90 1.85 2jt1A11 ARG 68 HB3 0.03 -0.03 0.11 -0.04 1.80 1.87 2jt1A11 ARG 68 HG2 0.04 0.14 -0.23 -0.04 1.67 1.58 2jt1A11 ARG 68 HG3 0.04 0.02 0.03 -0.04 1.67 1.72 2jt1A11 ARG 68 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 2jt1A11 ARG 68 HD3 0.01 -0.07 -0.02 -0.04 3.22 3.10 2jt1A11 LEU 69 H 0.08 0.12 0.05 -0.55 8.37 8.07 2jt1A11 LEU 69 HA 0.09 0.15 0.69 -0.75 4.35 4.53 2jt1A11 LEU 69 HB2 0.04 0.11 0.08 -0.04 1.64 1.84 2jt1A11 LEU 69 HB3 0.05 -0.09 0.05 -0.04 1.64 1.61 2jt1A11 LEU 69 HG 0.03 0.04 -0.34 -0.04 1.64 1.33 2jt1A11 LEU 69 HD13 0.02 0.02 -0.07 -0.04 0.93 0.85 2jt1A11 LEU 69 HD23 0.04 -0.04 -0.07 -0.04 0.89 0.78 2jt1A11 LEU 70 H 0.06 0.54 0.30 -0.55 8.37 8.72 2jt1A11 LEU 70 HA 0.04 -0.01 0.53 -0.75 4.35 4.16 2jt1A11 LEU 70 HB2 0.04 0.10 0.21 -0.04 1.64 1.94 2jt1A11 LEU 70 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 2jt1A11 LEU 70 HG 0.08 0.04 -0.13 -0.04 1.64 1.59 2jt1A11 LEU 70 HD13 0.05 0.08 -0.02 -0.04 0.93 1.00 2jt1A11 LEU 70 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.82 2jt1A11 GLU 71 H 0.03 0.11 0.11 -0.55 8.60 8.30 2jt1A11 GLU 71 HA 0.02 0.23 0.68 -0.75 4.29 4.46 2jt1A11 GLU 71 HB2 0.01 -0.00 0.06 -0.04 2.09 2.12 2jt1A11 GLU 71 HB3 0.02 0.05 -0.03 -0.04 1.99 1.99 2jt1A11 GLU 71 HG2 0.01 -0.02 0.06 -0.04 2.34 2.36 2jt1A11 GLU 71 HG3 0.01 0.01 0.03 -0.04 2.34 2.35