============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. TRP 19 1.040 -5.496 -15.496 -8.308 -99.200 -91.000 TRP6 19 1.020 -4.399 -15.528 -6.173 -99.200 -91.000 HIS 26 0.900 -3.407 -19.199 -2.479 -99.200 -91.000 PHE 29 1.000 -5.744 -9.830 -6.256 -99.200 -91.000 HIS 32 0.900 -8.685 -1.414 -13.377 -99.200 -91.000 TRP 44 1.040 3.575 -16.691 -3.537 -99.200 -91.000 TRP6 44 1.020 1.261 -17.126 -4.004 -99.200 -91.000 TRP 45 1.040 4.704 -8.592 -1.877 -99.200 -91.000 TRP6 45 1.020 4.420 -6.474 -2.949 -99.200 -91.000 PHE 46 1.000 -1.734 -12.269 5.914 -99.200 -91.000 HIS 50 0.900 -14.182 -5.882 -1.198 -99.200 -91.000 TRP 55 1.040 0.591 -15.617 2.940 -99.200 -91.000 TRP6 55 1.020 2.510 -14.197 3.070 -99.200 -91.000 PHE 56 1.000 -1.328 -9.599 -2.192 -99.200 -91.000 TYR 60 0.840 -1.460 -13.180 -10.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j3tA4 GLY 1 HA2 0.00 -0.11 0.14 -0.51 4.01 3.53 1j3tA4 GLY 1 HA3 0.00 -0.03 0.04 -0.51 4.01 3.51 1j3tA4 SER 2 H 0.00 0.05 -0.04 -0.55 8.46 7.92 1j3tA4 SER 2 HA 0.00 0.13 0.58 -0.75 4.49 4.45 1j3tA4 SER 2 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1j3tA4 SER 2 HB3 0.00 -0.01 0.21 -0.04 3.93 4.09 1j3tA4 SER 3 H 0.00 0.05 0.11 -0.55 8.46 8.08 1j3tA4 SER 3 HA 0.00 0.10 0.73 -0.75 4.49 4.57 1j3tA4 SER 3 HB2 0.00 -0.05 0.15 -0.04 3.95 4.01 1j3tA4 SER 3 HB3 0.00 0.05 0.02 -0.04 3.93 3.96 1j3tA4 GLY 4 H 0.00 0.38 0.21 -0.55 8.43 8.48 1j3tA4 GLY 4 HA2 0.00 0.08 0.40 -0.51 4.01 3.97 1j3tA4 GLY 4 HA3 0.00 0.05 0.16 -0.51 4.01 3.71 1j3tA4 SER 5 H 0.00 0.08 0.10 -0.55 8.46 8.09 1j3tA4 SER 5 HA 0.00 0.02 0.33 -0.75 4.49 4.08 1j3tA4 SER 5 HB2 -0.00 0.11 0.35 -0.04 3.95 4.37 1j3tA4 SER 5 HB3 -0.00 0.03 -0.00 -0.04 3.93 3.92 1j3tA4 SER 6 H -0.00 0.37 0.12 -0.55 8.46 8.41 1j3tA4 SER 6 HA 0.00 0.12 0.64 -0.75 4.49 4.50 1j3tA4 SER 6 HB2 -0.00 0.04 -0.01 -0.04 3.95 3.93 1j3tA4 SER 6 HB3 -0.00 -0.00 0.04 -0.04 3.93 3.92 1j3tA4 GLY 7 H -0.00 0.11 0.07 -0.55 8.43 8.06 1j3tA4 GLY 7 HA2 -0.00 -0.07 0.35 -0.51 4.01 3.78 1j3tA4 GLY 7 HA3 -0.00 0.11 0.46 -0.51 4.01 4.06 1j3tA4 VAL 8 H -0.00 0.13 -0.12 -0.55 8.24 7.69 1j3tA4 VAL 8 HA -0.00 0.15 0.77 -0.75 4.13 4.29 1j3tA4 VAL 8 HB 0.00 0.00 0.02 -0.04 2.12 2.11 1j3tA4 VAL 8 HG13 -0.00 0.05 -0.20 -0.04 0.97 0.78 1j3tA4 VAL 8 HG23 0.00 -0.01 -0.16 -0.04 0.95 0.74 1j3tA4 GLU 9 H -0.00 0.28 0.06 -0.55 8.60 8.40 1j3tA4 GLU 9 HA 0.00 0.14 0.73 -0.75 4.29 4.41 1j3tA4 GLU 9 HB2 -0.00 -0.16 -0.39 -0.04 2.09 1.50 1j3tA4 GLU 9 HB3 -0.00 0.11 -0.09 -0.04 1.99 1.97 1j3tA4 GLU 9 HG2 -0.00 0.03 0.11 -0.04 2.34 2.44 1j3tA4 GLU 9 HG3 -0.00 0.02 0.03 -0.04 2.34 2.35 1j3tA4 ASN 10 H -0.00 -0.02 0.10 -0.55 8.53 8.06 1j3tA4 ASN 10 HA -0.01 -0.02 0.34 -0.75 4.76 4.33 1j3tA4 ASN 10 HB2 0.00 -0.11 -0.24 -0.04 2.88 2.49 1j3tA4 ASN 10 HB3 0.01 0.36 0.37 -0.04 2.79 3.49 1j3tA4 ASN 10 HD21 0.01 -0.05 0.03 -0.04 7.03 6.97 1j3tA4 ASN 10 HD22 0.00 0.01 0.09 -0.04 7.74 7.81 1j3tA4 LEU 11 H -0.01 0.15 0.17 -0.55 8.37 8.13 1j3tA4 LEU 11 HA 0.00 0.08 0.65 -0.75 4.35 4.33 1j3tA4 LEU 11 HB2 -0.05 0.01 0.10 -0.04 1.64 1.65 1j3tA4 LEU 11 HB3 -0.04 0.01 0.06 -0.04 1.64 1.63 1j3tA4 LEU 11 HG 0.08 -0.04 -0.33 -0.04 1.64 1.31 1j3tA4 LEU 11 HD13 0.04 -0.03 0.12 -0.04 0.93 1.01 1j3tA4 LEU 11 HD23 -0.18 -0.01 -0.08 -0.04 0.89 0.59 1j3tA4 LYS 12 H 0.04 0.29 0.28 -0.55 8.42 8.47 1j3tA4 LYS 12 HA 0.05 0.24 0.80 -0.75 4.32 4.66 1j3tA4 LYS 12 HB2 0.02 -0.05 0.06 -0.04 1.87 1.86 1j3tA4 LYS 12 HB3 0.01 -0.02 -0.06 -0.04 1.79 1.68 1j3tA4 LYS 12 HG2 0.01 0.13 -0.08 -0.04 1.46 1.48 1j3tA4 LYS 12 HG3 0.00 0.00 -0.22 -0.04 1.46 1.21 1j3tA4 LYS 12 HD2 -0.01 0.00 -0.14 -0.04 1.69 1.50 1j3tA4 LYS 12 HD3 -0.01 -0.03 -0.36 -0.04 1.68 1.24 1j3tA4 LYS 12 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.77 1j3tA4 LYS 12 HE3 -0.01 0.02 -0.08 -0.04 2.99 2.87 1j3tA4 ALA 13 H 0.07 0.55 0.21 -0.55 8.40 8.68 1j3tA4 ALA 13 HA 0.09 0.14 0.92 -0.75 4.34 4.74 1j3tA4 ALA 13 HB3 0.27 -0.02 -0.18 -0.04 1.41 1.44 1j3tA4 GLN 14 H 0.01 0.44 0.19 -0.55 8.47 8.56 1j3tA4 GLN 14 HA -0.06 0.16 0.74 -0.75 4.36 4.44 1j3tA4 GLN 14 HB2 -0.01 -0.08 0.03 -0.04 2.15 2.05 1j3tA4 GLN 14 HB3 -0.01 -0.03 0.11 -0.04 2.02 2.05 1j3tA4 GLN 14 HG2 0.01 0.11 -0.14 -0.04 2.40 2.33 1j3tA4 GLN 14 HG3 -0.01 0.12 -0.22 -0.04 2.39 2.24 1j3tA4 GLN 14 HE21 0.02 0.37 0.06 -0.04 6.97 7.39 1j3tA4 GLN 14 HE22 -0.03 -0.10 0.02 -0.04 7.69 7.54 1j3tA4 ALA 15 H -0.21 0.53 0.24 -0.55 8.40 8.42 1j3tA4 ALA 15 HA -0.46 0.05 0.55 -0.75 4.34 3.73 1j3tA4 ALA 15 HB3 -0.79 0.02 0.04 -0.04 1.41 0.64 1j3tA4 LEU 16 H -0.25 0.65 0.38 -0.55 8.37 8.60 1j3tA4 LEU 16 HA -0.05 0.09 0.62 -0.75 4.35 4.25 1j3tA4 LEU 16 HB2 -0.14 0.12 -0.00 -0.04 1.64 1.58 1j3tA4 LEU 16 HB3 -0.08 -0.08 0.06 -0.04 1.64 1.50 1j3tA4 LEU 16 HG -0.12 -0.05 -0.12 -0.04 1.64 1.31 1j3tA4 LEU 16 HD13 -0.11 0.01 -0.29 -0.04 0.93 0.51 1j3tA4 LEU 16 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.66 1j3tA4 CYS 17 H -0.11 0.25 0.00 -0.55 8.50 8.09 1j3tA4 CYS 17 HA -0.07 0.06 0.55 -0.75 4.58 4.37 1j3tA4 CYS 17 HB2 -0.07 0.03 -0.32 -0.04 2.97 2.57 1j3tA4 CYS 17 HB3 0.09 0.11 -0.11 -0.04 2.97 3.01 1j3tA4 SER 18 H 0.09 0.14 0.13 -0.55 8.46 8.27 1j3tA4 SER 18 HA 0.27 0.14 0.70 -0.75 4.49 4.85 1j3tA4 SER 18 HB2 0.11 0.06 0.02 -0.04 3.95 4.10 1j3tA4 SER 18 HB3 0.09 -0.10 0.17 -0.04 3.93 4.05 1j3tA4 TRP 19 H 0.24 0.71 0.27 -0.55 7.97 8.65 1j3tA4 TRP 19 HA 0.05 0.01 0.49 -0.75 4.62 4.41 1j3tA4 TRP 19 HB2 0.32 0.06 -0.22 -0.04 3.23 3.35 1j3tA4 TRP 19 HB3 -0.44 -0.04 -0.01 -0.04 3.23 2.69 1j3tA4 TRP 19 HD1 0.07 -0.06 0.10 -0.04 7.22 7.30 1j3tA4 TRP 19 HE1 0.01 -0.09 -0.01 -0.04 10.20 10.07 1j3tA4 TRP 19 HE3 -0.81 -0.11 -0.10 -0.04 7.59 6.53 1j3tA4 TRP 19 HZ2 0.07 -0.09 0.03 -0.04 7.44 7.41 1j3tA4 TRP 19 HZ3 -0.01 -0.00 0.16 -0.04 7.13 7.24 1j3tA4 TRP 19 HH2 -0.19 -0.08 0.10 -0.04 7.19 6.98 1j3tA4 THR 20 H -0.42 0.11 0.11 -0.55 8.28 7.53 1j3tA4 THR 20 HA -0.35 0.08 0.62 -0.75 4.39 3.98 1j3tA4 THR 20 HB -0.24 -0.06 0.06 -0.04 4.32 4.04 1j3tA4 THR 20 HG23 -0.09 0.01 0.01 -0.04 1.22 1.11 1j3tA4 ALA 21 H -0.37 0.08 0.08 -0.55 8.40 7.64 1j3tA4 ALA 21 HA -0.74 0.31 0.44 -0.75 4.34 3.60 1j3tA4 ALA 21 HB3 -0.17 0.03 -0.10 -0.04 1.41 1.12 1j3tA4 LYS 22 H -0.21 0.04 -0.04 -0.55 8.42 7.65 1j3tA4 LYS 22 HA -0.08 -0.02 0.34 -0.75 4.32 3.81 1j3tA4 LYS 22 HB2 0.12 0.20 0.33 -0.04 1.87 2.48 1j3tA4 LYS 22 HB3 0.03 -0.03 0.02 -0.04 1.79 1.76 1j3tA4 LYS 22 HG2 0.01 -0.02 -0.00 -0.04 1.46 1.40 1j3tA4 LYS 22 HG3 -0.08 -0.06 -0.20 -0.04 1.46 1.08 1j3tA4 LYS 22 HD2 0.29 0.07 -0.05 -0.04 1.69 1.96 1j3tA4 LYS 22 HD3 0.15 -0.02 -0.02 -0.04 1.68 1.74 1j3tA4 LYS 22 HE2 0.15 -0.01 -0.07 -0.04 2.99 3.02 1j3tA4 LYS 22 HE3 0.29 0.01 -0.03 -0.04 2.99 3.22 1j3tA4 LYS 23 H -0.23 0.49 -0.14 -0.55 8.42 7.99 1j3tA4 LYS 23 HA -0.16 0.10 0.59 -0.75 4.32 4.10 1j3tA4 LYS 23 HB2 -1.30 0.10 -0.01 -0.04 1.87 0.62 1j3tA4 LYS 23 HB3 -0.35 -0.19 0.07 -0.04 1.79 1.27 1j3tA4 LYS 23 HG2 -0.24 0.02 0.01 -0.04 1.46 1.21 1j3tA4 LYS 23 HG3 -0.42 0.02 0.01 -0.04 1.46 1.03 1j3tA4 LYS 23 HD2 -0.13 -0.06 0.08 -0.04 1.69 1.54 1j3tA4 LYS 23 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.58 1j3tA4 LYS 23 HE2 -0.07 0.01 0.02 -0.04 2.99 2.91 1j3tA4 LYS 23 HE3 -0.06 0.02 0.00 -0.04 2.99 2.91 1j3tA4 ASP 24 H -0.10 0.08 0.15 -0.55 8.40 7.98 1j3tA4 ASP 24 HA -0.03 0.18 0.64 -0.75 4.63 4.66 1j3tA4 ASP 24 HB2 -0.01 -0.09 0.17 -0.04 2.71 2.74 1j3tA4 ASP 24 HB3 0.02 0.06 0.00 -0.04 2.70 2.74 1j3tA4 ASN 25 H -0.02 0.00 0.01 -0.55 8.53 7.98 1j3tA4 ASN 25 HA 0.21 0.15 0.24 -0.75 4.76 4.62 1j3tA4 ASN 25 HB2 0.09 -0.04 0.10 -0.04 2.88 2.98 1j3tA4 ASN 25 HB3 0.38 -0.02 0.11 -0.04 2.79 3.22 1j3tA4 ASN 25 HD21 0.39 -0.01 0.05 -0.04 7.03 7.42 1j3tA4 ASN 25 HD22 0.19 0.02 -0.01 -0.04 7.74 7.90 1j3tA4 HIS 26 H 0.12 0.35 -0.92 -0.55 8.41 7.41 1j3tA4 HIS 26 HA 0.44 0.07 0.94 -0.75 4.63 5.32 1j3tA4 HIS 26 HB2 -0.03 -0.00 0.01 -0.04 3.26 3.21 1j3tA4 HIS 26 HB3 0.07 0.21 0.15 -0.04 3.20 3.58 1j3tA4 HIS 26 HD2 0.26 -0.03 -0.31 -0.04 6.97 6.85 1j3tA4 HIS 26 HE1 0.25 -0.03 0.03 -0.04 7.75 7.95 1j3tA4 LEU 27 H 0.45 0.60 0.08 -0.55 8.37 8.96 1j3tA4 LEU 27 HA 0.02 0.16 0.41 -0.75 4.35 4.18 1j3tA4 LEU 27 HB2 0.32 0.04 -0.39 -0.04 1.64 1.58 1j3tA4 LEU 27 HB3 0.26 -0.01 -0.30 -0.04 1.64 1.55 1j3tA4 LEU 27 HG -0.03 -0.05 -0.34 -0.04 1.64 1.18 1j3tA4 LEU 27 HD13 -0.04 0.02 -0.39 -0.04 0.93 0.47 1j3tA4 LEU 27 HD23 -0.05 -0.04 -0.18 -0.04 0.89 0.58 1j3tA4 ASN 28 H -0.14 0.25 0.03 -0.55 8.53 8.13 1j3tA4 ASN 28 HA -0.64 0.27 0.55 -0.75 4.76 4.18 1j3tA4 ASN 28 HB2 -0.29 0.04 0.13 -0.04 2.88 2.72 1j3tA4 ASN 28 HB3 -0.29 -0.08 -0.09 -0.04 2.79 2.28 1j3tA4 ASN 28 HD21 -0.10 0.04 0.01 -0.04 7.03 6.93 1j3tA4 ASN 28 HD22 -0.05 0.03 0.01 -0.04 7.74 7.70 1j3tA4 PHE 29 H -0.48 0.59 0.24 -0.55 8.34 8.15 1j3tA4 PHE 29 HA 0.04 0.09 0.62 -0.75 4.62 4.61 1j3tA4 PHE 29 HB2 -0.01 -0.02 0.06 -0.04 3.15 3.14 1j3tA4 PHE 29 HB3 -0.06 0.05 -0.17 -0.04 3.06 2.84 1j3tA4 PHE 29 HD2 -0.07 0.00 -0.35 -0.04 7.28 6.82 1j3tA4 PHE 29 HE2 -0.01 -0.00 -0.26 -0.04 7.38 7.07 1j3tA4 PHE 29 HZ 0.11 -0.02 -0.14 -0.04 7.32 7.23 1j3tA4 SER 30 H 0.24 0.14 0.12 -0.55 8.46 8.41 1j3tA4 SER 30 HA 0.18 0.08 0.81 -0.75 4.49 4.81 1j3tA4 SER 30 HB2 0.11 -0.00 -0.02 -0.04 3.95 3.99 1j3tA4 SER 30 HB3 0.07 0.11 0.00 -0.04 3.93 4.07 1j3tA4 LYS 31 H 0.01 0.10 -0.05 -0.55 8.42 7.92 1j3tA4 LYS 31 HA -0.15 0.07 0.04 -0.75 4.32 3.53 1j3tA4 LYS 31 HB2 -0.11 -0.15 0.00 -0.04 1.87 1.57 1j3tA4 LYS 31 HB3 -0.20 -0.01 0.06 -0.04 1.79 1.60 1j3tA4 LYS 31 HG2 -1.25 -0.00 -0.23 -0.04 1.46 -0.06 1j3tA4 LYS 31 HG3 -0.51 0.15 -0.35 -0.04 1.46 0.71 1j3tA4 LYS 31 HD2 -0.14 -0.08 0.10 -0.04 1.69 1.53 1j3tA4 LYS 31 HD3 -0.18 -0.07 0.01 -0.04 1.68 1.41 1j3tA4 LYS 31 HE2 -0.11 -0.07 -0.00 -0.04 2.99 2.77 1j3tA4 LYS 31 HE3 -0.17 0.30 0.09 -0.04 2.99 3.18 1j3tA4 HIS 32 H -0.11 0.46 0.07 -0.55 8.41 8.29 1j3tA4 HIS 32 HA -0.05 0.20 0.35 -0.75 4.63 4.38 1j3tA4 HIS 32 HB2 -0.00 0.08 0.21 -0.04 3.26 3.50 1j3tA4 HIS 32 HB3 -0.02 -0.04 0.16 -0.04 3.20 3.25 1j3tA4 HIS 32 HD2 -0.03 0.09 0.01 -0.04 6.97 6.99 1j3tA4 HIS 32 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1j3tA4 ASP 33 H -0.00 0.31 -0.31 -0.55 8.40 7.85 1j3tA4 ASP 33 HA 0.03 0.07 0.43 -0.75 4.63 4.40 1j3tA4 ASP 33 HB2 0.03 0.08 0.08 -0.04 2.71 2.87 1j3tA4 ASP 33 HB3 0.03 0.02 0.04 -0.04 2.70 2.74 1j3tA4 ILE 34 H -0.05 0.15 0.17 -0.55 8.25 7.98 1j3tA4 ILE 34 HA -0.05 0.17 0.81 -0.75 4.18 4.35 1j3tA4 ILE 34 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 1j3tA4 ILE 34 HG12 -0.01 0.09 -0.27 -0.04 1.49 1.26 1j3tA4 ILE 34 HG13 -0.01 -0.00 -0.04 -0.04 1.21 1.12 1j3tA4 ILE 34 HG23 -0.03 -0.01 -0.18 -0.04 0.93 0.68 1j3tA4 ILE 34 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 1j3tA4 ILE 35 H -0.05 0.43 0.18 -0.55 8.25 8.26 1j3tA4 ILE 35 HA -0.07 0.18 0.92 -0.75 4.18 4.45 1j3tA4 ILE 35 HB -0.15 0.05 -0.08 -0.04 1.89 1.66 1j3tA4 ILE 35 HG12 0.03 0.02 -0.28 -0.04 1.49 1.22 1j3tA4 ILE 35 HG13 -0.06 0.00 -0.66 -0.04 1.21 0.45 1j3tA4 ILE 35 HG23 -0.11 0.02 -0.42 -0.04 0.93 0.38 1j3tA4 ILE 35 HD13 -0.29 0.02 -0.19 -0.04 0.88 0.39 1j3tA4 THR 36 H -0.04 0.59 0.29 -0.55 8.28 8.58 1j3tA4 THR 36 HA 0.02 0.16 0.72 -0.75 4.39 4.53 1j3tA4 THR 36 HB -0.03 -0.05 0.33 -0.04 4.32 4.53 1j3tA4 THR 36 HG23 -0.00 0.04 -0.00 -0.04 1.22 1.22 1j3tA4 VAL 37 H 0.07 0.73 0.35 -0.55 8.24 8.84 1j3tA4 VAL 37 HA 0.26 0.07 0.75 -0.75 4.13 4.46 1j3tA4 VAL 37 HB 0.08 -0.06 -0.12 -0.04 2.12 1.97 1j3tA4 VAL 37 HG13 0.08 0.01 -0.14 -0.04 0.97 0.88 1j3tA4 VAL 37 HG23 0.41 -0.01 -0.18 -0.04 0.95 1.14 1j3tA4 LEU 38 H 0.09 0.59 0.28 -0.55 8.37 8.79 1j3tA4 LEU 38 HA 0.03 0.13 0.83 -0.75 4.35 4.58 1j3tA4 LEU 38 HB2 0.13 -0.08 -0.06 -0.04 1.64 1.60 1j3tA4 LEU 38 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.68 1j3tA4 LEU 38 HG -0.01 0.05 -0.63 -0.04 1.64 1.02 1j3tA4 LEU 38 HD13 -0.11 -0.02 -0.18 -0.04 0.93 0.58 1j3tA4 LEU 38 HD23 0.02 0.03 -0.07 -0.04 0.89 0.83 1j3tA4 GLU 39 H 0.06 0.27 0.28 -0.55 8.60 8.67 1j3tA4 GLU 39 HA 0.03 0.21 0.62 -0.75 4.29 4.39 1j3tA4 GLU 39 HB2 0.00 0.01 0.03 -0.04 2.09 2.09 1j3tA4 GLU 39 HB3 -0.12 -0.08 0.03 -0.04 1.99 1.77 1j3tA4 GLU 39 HG2 0.28 -0.00 -0.04 -0.04 2.34 2.53 1j3tA4 GLU 39 HG3 0.24 -0.04 0.00 -0.04 2.34 2.51 1j3tA4 GLN 40 H 0.08 0.24 0.13 -0.55 8.47 8.37 1j3tA4 GLN 40 HA 0.20 0.09 0.96 -0.75 4.36 4.86 1j3tA4 GLN 40 HB2 -0.25 -0.02 0.12 -0.04 2.15 1.96 1j3tA4 GLN 40 HB3 -0.59 0.10 0.02 -0.04 2.02 1.51 1j3tA4 GLN 40 HG2 -1.38 0.04 -0.14 -0.04 2.40 0.88 1j3tA4 GLN 40 HG3 -0.41 -0.04 -0.53 -0.04 2.39 1.37 1j3tA4 GLN 40 HE21 -3.46 0.00 -0.07 -0.04 6.97 3.40 1j3tA4 GLN 40 HE22 -0.96 -0.01 -0.05 -0.04 7.69 6.62 1j3tA4 GLN 41 H 0.61 0.66 0.26 -0.55 8.47 9.46 1j3tA4 GLN 41 HA 0.15 0.15 0.74 -0.75 4.36 4.64 1j3tA4 GLN 41 HB2 0.25 0.07 0.16 -0.04 2.15 2.59 1j3tA4 GLN 41 HB3 0.06 -0.14 0.22 -0.04 2.02 2.11 1j3tA4 GLN 41 HG2 0.04 -0.02 -0.03 -0.04 2.40 2.34 1j3tA4 GLN 41 HG3 -0.63 -0.01 0.01 -0.04 2.39 1.72 1j3tA4 GLN 41 HE21 -0.31 -0.00 -0.03 -0.04 6.97 6.59 1j3tA4 GLN 41 HE22 -0.08 0.03 -0.00 -0.04 7.69 7.59 1j3tA4 GLU 42 H 0.11 0.15 0.14 -0.55 8.60 8.45 1j3tA4 GLU 42 HA 0.11 0.11 0.36 -0.75 4.29 4.12 1j3tA4 GLU 42 HB2 0.08 0.06 0.09 -0.04 2.09 2.28 1j3tA4 GLU 42 HB3 0.07 0.01 0.16 -0.04 1.99 2.19 1j3tA4 GLU 42 HG2 0.19 -0.20 0.02 -0.04 2.34 2.31 1j3tA4 GLU 42 HG3 0.16 0.06 -0.34 -0.04 2.34 2.17 1j3tA4 ASN 43 H 0.27 -0.05 -0.65 -0.55 8.53 7.55 1j3tA4 ASN 43 HA 0.10 0.14 0.32 -0.75 4.76 4.56 1j3tA4 ASN 43 HB2 0.05 0.00 -0.20 -0.04 2.88 2.69 1j3tA4 ASN 43 HB3 -0.25 -0.07 -0.11 -0.04 2.79 2.32 1j3tA4 ASN 43 HD21 0.04 0.38 0.28 -0.04 7.03 7.68 1j3tA4 ASN 43 HD22 -0.01 -0.03 0.08 -0.04 7.74 7.73 1j3tA4 TRP 44 H 0.39 0.00 0.05 -0.55 7.97 7.86 1j3tA4 TRP 44 HA -0.06 0.20 0.48 -0.75 4.62 4.49 1j3tA4 TRP 44 HB2 -0.07 -0.09 0.10 -0.04 3.23 3.14 1j3tA4 TRP 44 HB3 0.23 0.06 -0.07 -0.04 3.23 3.41 1j3tA4 TRP 44 HD1 -0.06 -0.06 -0.01 -0.04 7.22 7.05 1j3tA4 TRP 44 HE1 -0.07 0.03 -0.04 -0.04 10.20 10.08 1j3tA4 TRP 44 HE3 0.17 -0.04 -0.29 -0.04 7.59 7.39 1j3tA4 TRP 44 HZ2 -0.11 0.02 -0.03 -0.04 7.44 7.28 1j3tA4 TRP 44 HZ3 -0.19 0.17 -0.15 -0.04 7.13 6.92 1j3tA4 TRP 44 HH2 -0.27 0.06 -0.01 -0.04 7.19 6.93 1j3tA4 TRP 45 H -0.18 0.73 0.43 -0.55 7.97 8.41 1j3tA4 TRP 45 HA 0.26 0.05 0.94 -0.75 4.62 5.11 1j3tA4 TRP 45 HB2 -0.78 -0.02 0.05 -0.04 3.23 2.44 1j3tA4 TRP 45 HB3 -0.12 0.18 0.20 -0.04 3.23 3.45 1j3tA4 TRP 45 HD1 0.10 0.00 -0.75 -0.04 7.22 6.54 1j3tA4 TRP 45 HE1 0.03 0.04 -0.13 -0.04 10.20 10.09 1j3tA4 TRP 45 HE3 0.17 0.01 -0.11 -0.04 7.59 7.61 1j3tA4 TRP 45 HZ2 0.02 0.01 -0.04 -0.04 7.44 7.38 1j3tA4 TRP 45 HZ3 0.09 -0.02 -0.14 -0.04 7.13 7.01 1j3tA4 TRP 45 HH2 0.03 -0.02 -0.05 -0.04 7.19 7.11 1j3tA4 PHE 46 H -0.11 0.63 0.31 -0.55 8.34 8.62 1j3tA4 PHE 46 HA -0.66 0.31 0.90 -0.75 4.62 4.41 1j3tA4 PHE 46 HB2 -2.60 -0.03 0.02 -0.04 3.15 0.50 1j3tA4 PHE 46 HB3 -0.64 -0.18 0.17 -0.04 3.06 2.36 1j3tA4 PHE 46 HD2 -0.81 -0.04 -0.19 -0.04 7.28 6.20 1j3tA4 PHE 46 HE2 -0.09 0.02 -0.09 -0.04 7.38 7.18 1j3tA4 PHE 46 HZ -0.04 0.01 -0.07 -0.04 7.32 7.18 1j3tA4 GLY 47 H -0.49 0.58 0.39 -0.55 8.43 8.36 1j3tA4 GLY 47 HA2 -0.09 0.06 0.56 -0.51 4.01 4.03 1j3tA4 GLY 47 HA3 0.25 0.08 0.32 -0.51 4.01 4.14 1j3tA4 GLU 48 H -0.06 0.68 0.29 -0.55 8.60 8.97 1j3tA4 GLU 48 HA -0.14 0.31 1.15 -0.75 4.29 4.85 1j3tA4 GLU 48 HB2 -0.18 -0.03 -0.21 -0.04 2.09 1.63 1j3tA4 GLU 48 HB3 -0.08 0.00 0.10 -0.04 1.99 1.97 1j3tA4 GLU 48 HG2 -0.05 -0.10 -0.18 -0.04 2.34 1.97 1j3tA4 GLU 48 HG3 -0.07 0.15 -0.18 -0.04 2.34 2.19 1j3tA4 VAL 49 H -0.06 0.77 0.36 -0.55 8.24 8.76 1j3tA4 VAL 49 HA -0.12 0.04 0.58 -0.75 4.13 3.88 1j3tA4 VAL 49 HB -0.09 0.00 0.07 -0.04 2.12 2.06 1j3tA4 VAL 49 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.83 1j3tA4 VAL 49 HG23 -0.33 -0.00 0.11 -0.04 0.95 0.68 1j3tA4 HIS 50 H -0.28 0.16 0.19 -0.55 8.41 7.94 1j3tA4 HIS 50 HA -0.01 0.02 0.35 -0.75 4.63 4.24 1j3tA4 HIS 50 HB2 -0.02 0.12 0.07 -0.04 3.26 3.40 1j3tA4 HIS 50 HB3 -0.01 0.02 0.20 -0.04 3.20 3.36 1j3tA4 HIS 50 HD2 0.01 0.06 -0.05 -0.04 6.97 6.94 1j3tA4 HIS 50 HE1 0.01 0.02 0.03 -0.04 7.75 7.76 1j3tA4 GLY 51 H 0.00 0.03 -0.15 -0.55 8.43 7.77 1j3tA4 GLY 51 HA2 0.00 -0.01 0.23 -0.51 4.01 3.72 1j3tA4 GLY 51 HA3 0.02 0.04 0.29 -0.51 4.01 3.85 1j3tA4 GLY 52 H -0.01 0.31 -0.38 -0.55 8.43 7.81 1j3tA4 GLY 52 HA2 -0.01 0.08 0.63 -0.51 4.01 4.20 1j3tA4 GLY 52 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 1j3tA4 ARG 53 H -0.03 0.23 0.22 -0.55 8.46 8.33 1j3tA4 ARG 53 HA -0.24 0.29 1.10 -0.75 4.34 4.74 1j3tA4 ARG 53 HB2 -0.04 -0.05 0.02 -0.04 1.90 1.79 1j3tA4 ARG 53 HB3 -0.45 -0.01 -0.01 -0.04 1.80 1.28 1j3tA4 ARG 53 HG2 -0.58 0.09 -0.14 -0.04 1.67 0.99 1j3tA4 ARG 53 HG3 -0.16 -0.06 -0.23 -0.04 1.67 1.18 1j3tA4 ARG 53 HD2 0.15 -0.01 -0.07 -0.04 3.22 3.25 1j3tA4 ARG 53 HD3 -0.01 -0.02 -0.11 -0.04 3.22 3.05 1j3tA4 GLY 54 H -0.57 0.47 0.35 -0.55 8.43 8.14 1j3tA4 GLY 54 HA2 0.28 0.04 0.15 -0.51 4.01 3.97 1j3tA4 GLY 54 HA3 0.18 0.17 -0.09 -0.51 4.01 3.75 1j3tA4 TRP 55 H 0.65 0.73 0.50 -0.55 7.97 9.30 1j3tA4 TRP 55 HA 0.43 0.24 0.82 -0.75 4.62 5.36 1j3tA4 TRP 55 HB2 0.39 0.05 0.12 -0.04 3.23 3.75 1j3tA4 TRP 55 HB3 0.51 -0.08 -0.03 -0.04 3.23 3.59 1j3tA4 TRP 55 HD1 0.24 0.17 0.09 -0.04 7.22 7.68 1j3tA4 TRP 55 HE1 -0.12 0.00 -0.04 -0.04 10.20 10.00 1j3tA4 TRP 55 HE3 0.32 -0.06 -0.68 -0.04 7.59 7.13 1j3tA4 TRP 55 HZ2 -0.15 0.02 -0.07 -0.04 7.44 7.20 1j3tA4 TRP 55 HZ3 0.24 0.11 -0.30 -0.04 7.13 7.13 1j3tA4 TRP 55 HH2 0.06 -0.02 -0.17 -0.04 7.19 7.02 1j3tA4 PHE 56 H 0.28 0.50 0.34 -0.55 8.34 8.90 1j3tA4 PHE 56 HA 0.15 0.15 0.61 -0.75 4.62 4.78 1j3tA4 PHE 56 HB2 0.19 0.06 -0.06 -0.04 3.15 3.30 1j3tA4 PHE 56 HB3 0.46 0.10 -0.21 -0.04 3.06 3.37 1j3tA4 PHE 56 HD2 0.10 0.05 -0.41 -0.04 7.28 6.99 1j3tA4 PHE 56 HE2 0.05 -0.04 -0.35 -0.04 7.38 7.00 1j3tA4 PHE 56 HZ 0.30 -0.01 -0.27 -0.04 7.32 7.30 1j3tA4 PRO 57 HA -1.07 0.06 0.43 -0.51 4.44 3.35 1j3tA4 PRO 57 HB2 -0.48 -0.04 -0.03 -0.04 2.28 1.68 1j3tA4 PRO 57 HB3 -1.02 0.03 0.02 -0.04 2.02 1.01 1j3tA4 PRO 57 HG2 -1.33 0.08 0.05 -0.04 2.03 0.79 1j3tA4 PRO 57 HG3 -2.35 0.03 0.04 -0.04 2.03 -0.29 1j3tA4 PRO 57 HD2 -1.49 0.15 0.18 -0.04 3.68 2.47 1j3tA4 PRO 57 HD3 -1.67 0.16 0.18 -0.04 3.65 2.28 1j3tA4 LYS 58 H -0.76 0.72 0.29 -0.55 8.42 8.11 1j3tA4 LYS 58 HA -0.65 0.07 0.22 -0.75 4.32 3.20 1j3tA4 LYS 58 HB2 -2.20 -0.02 0.06 -0.04 1.87 -0.33 1j3tA4 LYS 58 HB3 -2.17 0.18 0.17 -0.04 1.79 -0.07 1j3tA4 LYS 58 HG2 -0.37 -0.02 -0.24 -0.04 1.46 0.79 1j3tA4 LYS 58 HG3 -0.37 0.00 -0.08 -0.04 1.46 0.96 1j3tA4 LYS 58 HD2 0.41 0.01 -0.02 -0.04 1.69 2.05 1j3tA4 LYS 58 HD3 -0.19 0.01 0.11 -0.04 1.68 1.56 1j3tA4 LYS 58 HE2 -0.06 -0.05 -0.00 -0.04 2.99 2.83 1j3tA4 LYS 58 HE3 0.04 -0.00 -0.04 -0.04 2.99 2.95 1j3tA4 SER 59 H -0.32 0.02 -0.39 -0.55 8.46 7.23 1j3tA4 SER 59 HA -0.19 0.10 0.40 -0.75 4.49 4.04 1j3tA4 SER 59 HB2 -0.19 -0.05 0.05 -0.04 3.95 3.72 1j3tA4 SER 59 HB3 -0.13 0.01 -0.06 -0.04 3.93 3.70 1j3tA4 TYR 60 H 0.03 0.39 -0.49 -0.55 8.29 7.67 1j3tA4 TYR 60 HA -0.18 0.10 0.56 -0.75 4.56 4.29 1j3tA4 TYR 60 HB2 -0.08 0.17 0.00 -0.04 3.06 3.11 1j3tA4 TYR 60 HB3 -0.03 -0.08 0.01 -0.04 2.98 2.83 1j3tA4 TYR 60 HD2 -0.22 -0.03 -0.13 -0.04 7.15 6.73 1j3tA4 TYR 60 HE2 -0.41 -0.02 -0.05 -0.04 6.85 6.33 1j3tA4 VAL 61 H -0.17 0.53 -0.15 -0.55 8.24 7.90 1j3tA4 VAL 61 HA -0.18 0.10 0.84 -0.75 4.13 4.13 1j3tA4 VAL 61 HB -0.13 0.05 -0.40 -0.04 2.12 1.60 1j3tA4 VAL 61 HG13 -0.25 -0.00 -0.36 -0.04 0.97 0.31 1j3tA4 VAL 61 HG23 -0.08 -0.02 -0.23 -0.04 0.95 0.58 1j3tA4 LYS 62 H -0.05 0.56 0.13 -0.55 8.42 8.51 1j3tA4 LYS 62 HA 0.01 0.09 0.50 -0.75 4.32 4.18 1j3tA4 LYS 62 HB2 0.02 0.04 0.13 -0.04 1.87 2.01 1j3tA4 LYS 62 HB3 -0.02 0.04 0.05 -0.04 1.79 1.82 1j3tA4 LYS 62 HG2 -0.02 0.12 0.06 -0.04 1.46 1.58 1j3tA4 LYS 62 HG3 0.01 -0.07 -0.07 -0.04 1.46 1.29 1j3tA4 LYS 62 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.62 1j3tA4 LYS 62 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.59 1j3tA4 LYS 62 HE2 0.01 0.05 0.01 -0.04 2.99 3.01 1j3tA4 LYS 62 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1j3tA4 ILE 63 H 0.14 0.13 0.11 -0.55 8.25 8.08 1j3tA4 ILE 63 HA 0.17 0.10 0.78 -0.75 4.18 4.48 1j3tA4 ILE 63 HB 0.16 -0.02 0.12 -0.04 1.89 2.10 1j3tA4 ILE 63 HG12 0.33 0.02 0.01 -0.04 1.49 1.81 1j3tA4 ILE 63 HG13 0.56 -0.02 0.00 -0.04 1.21 1.71 1j3tA4 ILE 63 HG23 0.06 0.01 -0.11 -0.04 0.93 0.84 1j3tA4 ILE 63 HD13 -0.05 0.00 -0.02 -0.04 0.88 0.78 1j3tA4 ILE 64 H 0.06 0.41 0.35 -0.55 8.25 8.52 1j3tA4 ILE 64 HA 0.03 0.22 0.88 -0.75 4.18 4.55 1j3tA4 ILE 64 HB 0.02 -0.07 -0.10 -0.04 1.89 1.70 1j3tA4 ILE 64 HG12 0.02 0.08 -0.20 -0.04 1.49 1.35 1j3tA4 ILE 64 HG13 0.04 0.12 -0.05 -0.04 1.21 1.28 1j3tA4 ILE 64 HG23 0.01 0.00 0.02 -0.04 0.93 0.92 1j3tA4 ILE 64 HD13 0.01 0.00 -0.20 -0.04 0.88 0.65 1j3tA4 PRO 65 HA 0.01 0.15 0.66 -0.51 4.44 4.75 1j3tA4 PRO 65 HB2 0.00 0.04 0.13 -0.04 2.28 2.41 1j3tA4 PRO 65 HB3 0.01 0.03 0.08 -0.04 2.02 2.10 1j3tA4 PRO 65 HG2 0.00 0.05 -0.01 -0.04 2.03 2.03 1j3tA4 PRO 65 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 1j3tA4 PRO 65 HD2 0.01 0.11 0.21 -0.04 3.68 3.97 1j3tA4 PRO 65 HD3 0.02 0.20 0.14 -0.04 3.65 3.96 1j3tA4 GLY 66 H 0.01 0.08 -0.40 -0.55 8.43 7.58 1j3tA4 GLY 66 HA2 0.00 0.20 0.75 -0.51 4.01 4.45 1j3tA4 GLY 66 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 1j3tA4 SER 67 H 0.01 0.21 -0.46 -0.55 8.46 7.66 1j3tA4 SER 67 HA 0.01 0.09 0.54 -0.75 4.49 4.37 1j3tA4 SER 67 HB2 0.00 0.15 0.24 -0.04 3.95 4.30 1j3tA4 SER 67 HB3 0.01 -0.11 0.22 -0.04 3.93 4.01 1j3tA4 GLU 68 H 0.00 0.63 -0.32 -0.55 8.60 8.36 1j3tA4 GLU 68 HA -0.00 0.02 0.41 -0.75 4.29 3.96 1j3tA4 GLU 68 HB2 -0.00 0.03 -0.23 -0.04 2.09 1.85 1j3tA4 GLU 68 HB3 -0.00 0.08 -0.08 -0.04 1.99 1.95 1j3tA4 GLU 68 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.33 1j3tA4 GLU 68 HG3 -0.00 -0.03 0.13 -0.04 2.34 2.39 1j3tA4 SER 69 H -0.00 0.01 0.06 -0.55 8.46 7.98 1j3tA4 SER 69 HA -0.00 0.09 0.48 -0.75 4.49 4.30 1j3tA4 SER 69 HB2 -0.00 -0.01 -0.03 -0.04 3.95 3.88 1j3tA4 SER 69 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.91 1j3tA4 GLY 70 H -0.00 0.09 -0.06 -0.55 8.43 7.92 1j3tA4 GLY 70 HA2 -0.00 0.15 0.44 -0.51 4.01 4.08 1j3tA4 GLY 70 HA3 -0.00 0.05 0.38 -0.51 4.01 3.92 1j3tA4 PRO 71 HA 0.00 0.10 0.41 -0.51 4.44 4.44 1j3tA4 PRO 71 HB2 0.00 0.05 0.13 -0.04 2.28 2.42 1j3tA4 PRO 71 HB3 -0.00 -0.00 0.08 -0.04 2.02 2.05 1j3tA4 PRO 71 HG2 -0.00 0.06 0.08 -0.04 2.03 2.13 1j3tA4 PRO 71 HG3 -0.00 0.01 0.04 -0.04 2.03 2.04 1j3tA4 PRO 71 HD2 -0.00 0.17 -0.05 -0.04 3.68 3.76 1j3tA4 PRO 71 HD3 -0.00 -0.00 -0.09 -0.04 3.65 3.51 1j3tA4 SER 72 H -0.00 0.57 0.21 -0.55 8.46 8.70 1j3tA4 SER 72 HA 0.00 0.11 0.69 -0.75 4.49 4.54 1j3tA4 SER 72 HB2 -0.00 -0.00 -0.25 -0.04 3.95 3.66 1j3tA4 SER 72 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 1j3tA4 SER 73 H 0.00 0.22 -0.01 -0.55 8.46 8.12 1j3tA4 SER 73 HA 0.00 0.14 0.85 -0.75 4.49 4.73 1j3tA4 SER 73 HB2 0.00 -0.03 0.11 -0.04 3.95 4.00 1j3tA4 SER 73 HB3 0.00 0.01 0.17 -0.04 3.93 4.06 1j3tA4 GLY 74 H 0.00 0.25 -0.16 -0.55 8.43 7.98 1j3tA4 GLY 74 HA2 -0.00 0.11 0.27 -0.51 4.01 3.88 1j3tA4 GLY 74 HA3 -0.00 0.07 0.13 -0.51 4.01 3.70