============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 6 1.000 10.168 -5.475 2.303 -99.200 -91.000 PHE 16 1.000 9.821 4.308 -8.311 -99.200 -91.000 HIS 23 0.900 10.434 4.657 2.489 -99.200 -91.000 TRP 37 1.040 9.610 11.781 -5.073 -99.200 -91.000 TRP6 37 1.020 10.724 10.404 -6.615 -99.200 -91.000 HIS 44 0.900 6.268 17.881 -11.804 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1tA1 MET 1 H -0.02 0.00 0.09 -0.55 8.47 8.00 1a1tA1 MET 1 HA -0.01 -0.11 0.19 -0.75 4.52 3.84 1a1tA1 MET 1 HB2 -0.01 0.04 0.01 -0.04 2.15 2.16 1a1tA1 MET 1 HB3 -0.01 -0.02 -0.21 -0.04 2.03 1.76 1a1tA1 MET 1 HG2 0.00 -0.07 -0.01 -0.04 2.63 2.51 1a1tA1 MET 1 HG3 -0.00 -0.04 0.06 -0.04 2.56 2.53 1a1tA1 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 1a1tA1 GLN 2 H -0.01 0.05 0.08 -0.55 8.47 8.04 1a1tA1 GLN 2 HA -0.04 0.22 0.55 -0.75 4.36 4.33 1a1tA1 GLN 2 HB2 -0.00 -0.15 0.18 -0.04 2.15 2.14 1a1tA1 GLN 2 HB3 -0.01 0.03 -0.04 -0.04 2.02 1.96 1a1tA1 GLN 2 HG2 -0.02 0.09 -0.03 -0.04 2.40 2.40 1a1tA1 GLN 2 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1a1tA1 GLN 2 HE21 -0.01 0.04 -0.02 -0.04 6.97 6.93 1a1tA1 GLN 2 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.65 1a1tA1 LYS 3 H 0.01 0.02 0.09 -0.55 8.42 7.98 1a1tA1 LYS 3 HA 0.04 -0.02 0.35 -0.75 4.32 3.94 1a1tA1 LYS 3 HB2 0.00 0.09 -0.54 -0.04 1.87 1.37 1a1tA1 LYS 3 HB3 0.04 0.12 0.35 -0.04 1.79 2.25 1a1tA1 LYS 3 HG2 0.11 -0.05 -0.01 -0.04 1.46 1.47 1a1tA1 LYS 3 HG3 0.06 -0.07 0.02 -0.04 1.46 1.43 1a1tA1 LYS 3 HD2 0.02 0.02 -0.12 -0.04 1.69 1.58 1a1tA1 LYS 3 HD3 0.05 0.05 -0.07 -0.04 1.68 1.68 1a1tA1 LYS 3 HE2 0.04 0.06 -0.03 -0.04 2.99 3.02 1a1tA1 LYS 3 HE3 0.06 -0.05 -0.04 -0.04 2.99 2.93 1a1tA1 GLY 4 H 0.04 0.12 0.11 -0.55 8.43 8.15 1a1tA1 GLY 4 HA2 0.07 0.17 0.34 -0.51 4.01 4.08 1a1tA1 GLY 4 HA3 0.04 0.10 0.31 -0.51 4.01 3.95 1a1tA1 ASN 5 H 0.06 0.05 -0.29 -0.55 8.53 7.81 1a1tA1 ASN 5 HA 0.04 0.12 0.33 -0.75 4.76 4.50 1a1tA1 ASN 5 HB2 0.05 -0.03 0.06 -0.04 2.88 2.92 1a1tA1 ASN 5 HB3 0.07 0.04 -0.11 -0.04 2.79 2.75 1a1tA1 ASN 5 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.96 1a1tA1 ASN 5 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 1a1tA1 PHE 6 H 0.20 0.55 -0.66 -0.55 8.34 7.88 1a1tA1 PHE 6 HA 0.00 -0.02 0.35 -0.75 4.62 4.20 1a1tA1 PHE 6 HB2 0.01 -0.00 0.16 -0.04 3.15 3.28 1a1tA1 PHE 6 HB3 0.00 0.17 0.09 -0.04 3.06 3.29 1a1tA1 PHE 6 HD2 0.00 -0.02 -0.09 -0.04 7.28 7.12 1a1tA1 PHE 6 HE2 0.00 0.00 0.00 -0.04 7.38 7.35 1a1tA1 PHE 6 HZ -0.00 0.05 0.02 -0.04 7.32 7.35 1a1tA1 ARG 7 H 0.09 0.58 -0.49 -0.55 8.46 8.09 1a1tA1 ARG 7 HA 0.00 0.07 0.34 -0.75 4.34 4.00 1a1tA1 ARG 7 HB2 0.02 0.04 0.05 -0.04 1.90 1.98 1a1tA1 ARG 7 HB3 0.00 -0.03 0.07 -0.04 1.80 1.79 1a1tA1 ARG 7 HG2 0.07 -0.03 0.06 -0.04 1.67 1.73 1a1tA1 ARG 7 HG3 0.10 0.07 0.13 -0.04 1.67 1.93 1a1tA1 ARG 7 HD2 0.03 -0.02 0.02 -0.04 3.22 3.20 1a1tA1 ARG 7 HD3 0.04 -0.02 0.03 -0.04 3.22 3.22 1a1tA1 ASN 8 H -0.08 0.49 -0.57 -0.55 8.53 7.82 1a1tA1 ASN 8 HA -0.07 0.07 0.31 -0.75 4.76 4.31 1a1tA1 ASN 8 HB2 -0.08 -0.05 0.05 -0.04 2.88 2.76 1a1tA1 ASN 8 HB3 -0.04 0.07 0.12 -0.04 2.79 2.89 1a1tA1 ASN 8 HD21 -0.09 -0.02 -0.08 -0.04 7.03 6.80 1a1tA1 ASN 8 HD22 -0.11 -0.09 -0.10 -0.04 7.74 7.40 1a1tA1 GLN 9 H -0.35 0.58 -0.55 -0.55 8.47 7.61 1a1tA1 GLN 9 HA -0.23 -0.13 0.31 -0.75 4.36 3.55 1a1tA1 GLN 9 HB2 -0.42 0.07 0.02 -0.04 2.15 1.78 1a1tA1 GLN 9 HB3 -0.27 0.00 0.07 -0.04 2.02 1.78 1a1tA1 GLN 9 HG2 -0.65 -0.15 0.01 -0.04 2.40 1.56 1a1tA1 GLN 9 HG3 -2.08 0.14 0.09 -0.04 2.39 0.50 1a1tA1 GLN 9 HE21 -0.39 -0.04 0.03 -0.04 6.97 6.53 1a1tA1 GLN 9 HE22 0.05 0.04 0.07 -0.04 7.69 7.81 1a1tA1 ARG 10 H -0.11 0.63 -0.54 -0.55 8.46 7.89 1a1tA1 ARG 10 HA -0.06 0.05 0.41 -0.75 4.34 3.99 1a1tA1 ARG 10 HB2 -0.03 -0.04 0.13 -0.04 1.90 1.92 1a1tA1 ARG 10 HB3 -0.04 0.04 0.14 -0.04 1.80 1.90 1a1tA1 ARG 10 HG2 -0.05 0.15 0.02 -0.04 1.67 1.75 1a1tA1 ARG 10 HG3 -0.05 0.02 -0.33 -0.04 1.67 1.28 1a1tA1 ARG 10 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 1a1tA1 ARG 10 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1a1tA1 LYS 11 H -0.09 0.39 -0.57 -0.55 8.42 7.59 1a1tA1 LYS 11 HA -0.05 0.21 0.82 -0.75 4.32 4.55 1a1tA1 LYS 11 HB2 -0.04 -0.01 -0.10 -0.04 1.87 1.68 1a1tA1 LYS 11 HB3 -0.06 0.03 0.08 -0.04 1.79 1.80 1a1tA1 LYS 11 HG2 -0.05 -0.03 0.08 -0.04 1.46 1.43 1a1tA1 LYS 11 HG3 -0.04 0.04 0.05 -0.04 1.46 1.47 1a1tA1 LYS 11 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 1a1tA1 LYS 11 HD3 -0.02 -0.00 -0.01 -0.04 1.68 1.61 1a1tA1 LYS 11 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1a1tA1 LYS 11 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.91 1a1tA1 THR 12 H -0.08 0.39 -0.22 -0.55 8.28 7.83 1a1tA1 THR 12 HA -0.10 0.04 0.33 -0.75 4.39 3.91 1a1tA1 THR 12 HB -0.06 0.01 -0.06 -0.04 4.32 4.18 1a1tA1 THR 12 HG23 -0.07 0.08 -0.07 -0.04 1.22 1.11 1a1tA1 VAL 13 H -0.15 0.00 -0.37 -0.55 8.24 7.17 1a1tA1 VAL 13 HA -0.17 0.10 0.24 -0.75 4.13 3.55 1a1tA1 VAL 13 HB -0.22 -0.01 -0.12 -0.04 2.12 1.73 1a1tA1 VAL 13 HG13 -0.13 -0.02 -0.25 -0.04 0.97 0.53 1a1tA1 VAL 13 HG23 -0.21 -0.04 -0.30 -0.04 0.95 0.35 1a1tA1 LYS 14 H -0.37 0.11 0.16 -0.55 8.42 7.76 1a1tA1 LYS 14 HA -0.37 0.19 0.91 -0.75 4.32 4.30 1a1tA1 LYS 14 HB2 -0.37 0.04 -0.13 -0.04 1.87 1.36 1a1tA1 LYS 14 HB3 -0.26 0.09 -0.01 -0.04 1.79 1.57 1a1tA1 LYS 14 HG2 -0.92 -0.11 0.05 -0.04 1.46 0.44 1a1tA1 LYS 14 HG3 -0.56 0.00 -0.30 -0.04 1.46 0.56 1a1tA1 LYS 14 HD2 -0.12 0.07 -0.01 -0.04 1.69 1.58 1a1tA1 LYS 14 HD3 -0.07 -0.03 -0.01 -0.04 1.68 1.52 1a1tA1 LYS 14 HE2 0.36 -0.06 -0.06 -0.04 2.99 3.19 1a1tA1 LYS 14 HE3 -0.00 0.05 -0.08 -0.04 2.99 2.92 1a1tA1 CYS 15 H -0.56 0.69 0.17 -0.55 8.50 8.25 1a1tA1 CYS 15 HA -0.42 -0.12 0.73 -0.75 4.58 4.02 1a1tA1 CYS 15 HB2 -1.22 0.39 0.03 -0.04 2.97 2.13 1a1tA1 CYS 15 HB3 -0.62 -0.36 0.34 -0.04 2.97 2.30 1a1tA1 PHE 16 H -0.16 0.10 0.30 -0.55 8.34 8.03 1a1tA1 PHE 16 HA 0.10 0.14 0.37 -0.75 4.62 4.47 1a1tA1 PHE 16 HB2 0.08 -0.11 0.15 -0.04 3.15 3.23 1a1tA1 PHE 16 HB3 0.24 0.07 0.14 -0.04 3.06 3.47 1a1tA1 PHE 16 HD2 0.26 -0.03 0.04 -0.04 7.28 7.51 1a1tA1 PHE 16 HE2 0.10 -0.00 0.01 -0.04 7.38 7.45 1a1tA1 PHE 16 HZ 0.05 0.02 0.02 -0.04 7.32 7.36 1a1tA1 ASN 17 H -0.05 -0.21 -0.75 -0.55 8.53 6.97 1a1tA1 ASN 17 HA 0.29 0.29 0.72 -0.75 4.76 5.30 1a1tA1 ASN 17 HB2 0.09 -0.14 0.04 -0.04 2.88 2.83 1a1tA1 ASN 17 HB3 0.06 -0.12 0.03 -0.04 2.79 2.73 1a1tA1 ASN 17 HD21 0.08 -0.13 -0.23 -0.04 7.03 6.71 1a1tA1 ASN 17 HD22 0.07 0.42 -0.48 -0.04 7.74 7.72 1a1tA1 CYS 18 H -0.14 -0.10 0.03 -0.55 8.50 7.74 1a1tA1 CYS 18 HA 0.05 0.23 0.66 -0.75 4.58 4.77 1a1tA1 CYS 18 HB2 -0.04 0.09 -0.00 -0.04 2.97 2.98 1a1tA1 CYS 18 HB3 0.02 -0.00 0.03 -0.04 2.97 2.97 1a1tA1 GLY 19 H -0.71 -0.10 0.18 -0.55 8.43 7.26 1a1tA1 GLY 19 HA2 -1.82 0.13 0.28 -0.51 4.01 2.08 1a1tA1 GLY 19 HA3 -1.46 0.18 0.83 -0.51 4.01 3.05 1a1tA1 LYS 20 H -0.48 -0.10 0.22 -0.55 8.42 7.51 1a1tA1 LYS 20 HA -0.21 0.26 1.00 -0.75 4.32 4.61 1a1tA1 LYS 20 HB2 -0.06 -0.12 0.06 -0.04 1.87 1.70 1a1tA1 LYS 20 HB3 -0.05 0.13 -0.03 -0.04 1.79 1.80 1a1tA1 LYS 20 HG2 -0.11 0.14 -0.16 -0.04 1.46 1.29 1a1tA1 LYS 20 HG3 -0.06 -0.03 -0.15 -0.04 1.46 1.17 1a1tA1 LYS 20 HD2 -0.03 0.04 0.01 -0.04 1.69 1.68 1a1tA1 LYS 20 HD3 -0.03 0.04 -0.01 -0.04 1.68 1.64 1a1tA1 LYS 20 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.94 1a1tA1 LYS 20 HE3 0.00 -0.02 -0.05 -0.04 2.99 2.88 1a1tA1 GLU 21 H -0.15 0.19 0.20 -0.55 8.60 8.29 1a1tA1 GLU 21 HA -0.26 0.13 0.90 -0.75 4.29 4.32 1a1tA1 GLU 21 HB2 -0.11 -0.06 0.18 -0.04 2.09 2.06 1a1tA1 GLU 21 HB3 -0.11 0.06 0.03 -0.04 1.99 1.94 1a1tA1 GLU 21 HG2 -0.14 0.40 0.01 -0.04 2.34 2.58 1a1tA1 GLU 21 HG3 -0.22 -0.21 -0.04 -0.04 2.34 1.82 1a1tA1 GLY 22 H -0.17 0.61 0.21 -0.55 8.43 8.53 1a1tA1 GLY 22 HA2 -0.06 -0.02 0.31 -0.51 4.01 3.74 1a1tA1 GLY 22 HA3 -0.00 0.18 0.85 -0.51 4.01 4.53 1a1tA1 HIS 23 H -0.24 0.31 0.10 -0.55 8.41 8.03 1a1tA1 HIS 23 HA -0.08 0.06 0.37 -0.75 4.63 4.22 1a1tA1 HIS 23 HB2 0.00 0.04 0.01 -0.04 3.26 3.28 1a1tA1 HIS 23 HB3 -0.03 0.22 -0.30 -0.04 3.20 3.05 1a1tA1 HIS 23 HD2 -0.03 0.18 -0.52 -0.04 6.97 6.55 1a1tA1 HIS 23 HE1 -0.09 -0.00 -0.08 -0.04 7.75 7.54 1a1tA1 ILE 24 H 0.06 0.18 0.06 -0.55 8.25 8.00 1a1tA1 ILE 24 HA -0.23 0.23 0.81 -0.75 4.18 4.24 1a1tA1 ILE 24 HB -0.04 0.00 0.12 -0.04 1.89 1.93 1a1tA1 ILE 24 HG12 0.08 0.10 0.04 -0.04 1.49 1.67 1a1tA1 ILE 24 HG13 0.07 -0.33 -0.16 -0.04 1.21 0.75 1a1tA1 ILE 24 HG23 -0.14 0.06 -0.27 -0.04 0.93 0.53 1a1tA1 ILE 24 HD13 0.06 0.05 -0.03 -0.04 0.88 0.92 1a1tA1 ALA 25 H -0.00 0.13 0.21 -0.55 8.40 8.19 1a1tA1 ALA 25 HA 0.08 0.07 0.34 -0.75 4.34 4.08 1a1tA1 ALA 25 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 1a1tA1 LYS 26 H 0.08 -0.03 -0.33 -0.55 8.42 7.58 1a1tA1 LYS 26 HA 0.07 0.15 0.39 -0.75 4.32 4.17 1a1tA1 LYS 26 HB2 0.10 -0.06 0.01 -0.04 1.87 1.87 1a1tA1 LYS 26 HB3 0.08 0.07 0.01 -0.04 1.79 1.91 1a1tA1 LYS 26 HG2 0.08 -0.12 0.02 -0.04 1.46 1.40 1a1tA1 LYS 26 HG3 0.08 -0.00 0.00 -0.04 1.46 1.50 1a1tA1 LYS 26 HD2 0.06 0.06 0.01 -0.04 1.69 1.78 1a1tA1 LYS 26 HD3 0.06 0.02 -0.02 -0.04 1.68 1.70 1a1tA1 LYS 26 HE2 0.06 -0.00 -0.01 -0.04 2.99 3.00 1a1tA1 LYS 26 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1a1tA1 ASN 27 H 0.12 -0.01 -0.24 -0.55 8.53 7.85 1a1tA1 ASN 27 HA 0.08 0.22 0.69 -0.75 4.76 4.99 1a1tA1 ASN 27 HB2 0.21 -0.25 0.12 -0.04 2.88 2.91 1a1tA1 ASN 27 HB3 0.16 0.05 0.18 -0.04 2.79 3.15 1a1tA1 ASN 27 HD21 0.19 -0.20 -0.05 -0.04 7.03 6.93 1a1tA1 ASN 27 HD22 0.33 0.03 -0.06 -0.04 7.74 8.01 1a1tA1 CYS 28 H 0.12 0.20 -0.77 -0.55 8.50 7.50 1a1tA1 CYS 28 HA 0.04 -0.01 0.56 -0.75 4.58 4.41 1a1tA1 CYS 28 HB2 0.24 -0.18 -0.26 -0.04 2.97 2.73 1a1tA1 CYS 28 HB3 0.11 0.26 0.14 -0.04 2.97 3.45 1a1tA1 ARG 29 H -0.11 0.06 0.14 -0.55 8.46 8.00 1a1tA1 ARG 29 HA -0.02 0.13 0.38 -0.75 4.34 4.08 1a1tA1 ARG 29 HB2 -0.09 0.00 0.12 -0.04 1.90 1.89 1a1tA1 ARG 29 HB3 -0.05 -0.04 -0.00 -0.04 1.80 1.67 1a1tA1 ARG 29 HG2 -0.02 0.04 0.06 -0.04 1.67 1.71 1a1tA1 ARG 29 HG3 -0.04 -0.02 0.01 -0.04 1.67 1.59 1a1tA1 ARG 29 HD2 -0.02 -0.03 -0.09 -0.04 3.22 3.04 1a1tA1 ARG 29 HD3 -0.01 0.03 -0.19 -0.04 3.22 3.00 1a1tA1 ALA 30 H 0.01 -0.12 -0.16 -0.55 8.40 7.59 1a1tA1 ALA 30 HA 0.02 0.08 0.34 -0.75 4.34 4.02 1a1tA1 ALA 30 HB3 0.05 -0.01 -0.03 -0.04 1.41 1.38 1a1tA1 PRO 31 HA 0.03 0.14 0.51 -0.51 4.44 4.61 1a1tA1 PRO 31 HB2 0.03 0.07 -0.08 -0.04 2.28 2.25 1a1tA1 PRO 31 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 1a1tA1 PRO 31 HG2 0.03 0.01 0.00 -0.04 2.03 2.03 1a1tA1 PRO 31 HG3 0.02 0.04 0.05 -0.04 2.03 2.10 1a1tA1 PRO 31 HD2 0.04 0.04 0.14 -0.04 3.68 3.85 1a1tA1 PRO 31 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 1a1tA1 ARG 32 H 0.04 0.12 0.12 -0.55 8.46 8.18 1a1tA1 ARG 32 HA 0.06 0.01 0.37 -0.75 4.34 4.02 1a1tA1 ARG 32 HB2 0.03 -0.01 0.15 -0.04 1.90 2.03 1a1tA1 ARG 32 HB3 0.05 0.00 0.04 -0.04 1.80 1.84 1a1tA1 ARG 32 HG2 0.03 -0.01 0.14 -0.04 1.67 1.79 1a1tA1 ARG 32 HG3 0.04 -0.02 0.05 -0.04 1.67 1.70 1a1tA1 ARG 32 HD2 0.06 0.01 -0.05 -0.04 3.22 3.20 1a1tA1 ARG 32 HD3 0.04 0.12 0.02 -0.04 3.22 3.36 1a1tA1 LYS 33 H 0.08 0.16 0.28 -0.55 8.42 8.39 1a1tA1 LYS 33 HA 0.04 0.17 0.70 -0.75 4.32 4.47 1a1tA1 LYS 33 HB2 0.05 0.16 -0.26 -0.04 1.87 1.79 1a1tA1 LYS 33 HB3 0.07 -0.05 0.02 -0.04 1.79 1.79 1a1tA1 LYS 33 HG2 0.03 -0.10 0.02 -0.04 1.46 1.37 1a1tA1 LYS 33 HG3 0.02 0.04 0.11 -0.04 1.46 1.59 1a1tA1 LYS 33 HD2 0.03 0.07 -0.12 -0.04 1.69 1.62 1a1tA1 LYS 33 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.62 1a1tA1 LYS 33 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 1a1tA1 LYS 33 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 1a1tA1 LYS 34 H 0.02 0.13 0.02 -0.55 8.42 8.03 1a1tA1 LYS 34 HA 0.06 0.25 0.73 -0.75 4.32 4.61 1a1tA1 LYS 34 HB2 -0.00 -0.03 -0.12 -0.04 1.87 1.68 1a1tA1 LYS 34 HB3 -0.05 -0.03 0.15 -0.04 1.79 1.82 1a1tA1 LYS 34 HG2 -0.04 -0.03 -0.02 -0.04 1.46 1.33 1a1tA1 LYS 34 HG3 0.04 0.15 0.10 -0.04 1.46 1.71 1a1tA1 LYS 34 HD2 -0.01 0.00 -0.05 -0.04 1.69 1.59 1a1tA1 LYS 34 HD3 -0.02 -0.03 -0.03 -0.04 1.68 1.56 1a1tA1 LYS 34 HE2 0.03 0.02 -0.05 -0.04 2.99 2.95 1a1tA1 LYS 34 HE3 0.02 -0.01 -0.18 -0.04 2.99 2.79 1a1tA1 GLY 35 H 0.07 0.22 -0.04 -0.55 8.43 8.13 1a1tA1 GLY 35 HA2 -0.11 0.05 0.47 -0.51 4.01 3.90 1a1tA1 GLY 35 HA3 0.01 0.06 0.18 -0.51 4.01 3.75 1a1tA1 CYS 36 H -0.36 0.57 0.13 -0.55 8.50 8.29 1a1tA1 CYS 36 HA -0.73 0.02 0.39 -0.75 4.58 3.51 1a1tA1 CYS 36 HB2 -0.79 0.21 -0.09 -0.04 2.97 2.26 1a1tA1 CYS 36 HB3 -0.39 -0.25 0.25 -0.04 2.97 2.54 1a1tA1 TRP 37 H -1.10 0.12 0.16 -0.55 7.97 6.61 1a1tA1 TRP 37 HA 0.00 0.17 0.53 -0.75 4.62 4.57 1a1tA1 TRP 37 HB2 0.01 -0.07 0.27 -0.04 3.23 3.40 1a1tA1 TRP 37 HB3 0.01 0.23 0.26 -0.04 3.23 3.69 1a1tA1 TRP 37 HD1 0.01 0.09 -0.04 -0.04 7.22 7.24 1a1tA1 TRP 37 HE1 0.05 0.20 -0.48 -0.04 10.20 9.92 1a1tA1 TRP 37 HE3 0.03 0.05 0.03 -0.04 7.59 7.66 1a1tA1 TRP 37 HZ2 0.23 0.12 0.02 -0.04 7.44 7.78 1a1tA1 TRP 37 HZ3 0.08 0.00 -0.02 -0.04 7.13 7.15 1a1tA1 TRP 37 HH2 0.37 -0.03 -0.04 -0.04 7.19 7.44 1a1tA1 LYS 38 H -0.02 -0.17 -0.99 -0.55 8.42 6.69 1a1tA1 LYS 38 HA 0.09 0.29 0.87 -0.75 4.32 4.81 1a1tA1 LYS 38 HB2 -0.02 -0.17 -0.13 -0.04 1.87 1.51 1a1tA1 LYS 38 HB3 0.03 -0.01 -0.03 -0.04 1.79 1.74 1a1tA1 LYS 38 HG2 0.07 0.13 0.12 -0.04 1.46 1.74 1a1tA1 LYS 38 HG3 0.06 -0.03 -0.01 -0.04 1.46 1.44 1a1tA1 LYS 38 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.63 1a1tA1 LYS 38 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.63 1a1tA1 LYS 38 HE2 0.05 0.03 0.00 -0.04 2.99 3.03 1a1tA1 LYS 38 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1a1tA1 CYS 39 H 0.01 -0.24 0.10 -0.55 8.50 7.82 1a1tA1 CYS 39 HA 0.04 0.46 0.96 -0.75 4.58 5.28 1a1tA1 CYS 39 HB2 0.06 0.01 0.05 -0.04 2.97 3.05 1a1tA1 CYS 39 HB3 0.06 0.31 0.12 -0.04 2.97 3.42 1a1tA1 GLY 40 H -0.03 -0.06 0.21 -0.55 8.43 8.00 1a1tA1 GLY 40 HA2 0.00 0.20 0.26 -0.51 4.01 3.96 1a1tA1 GLY 40 HA3 0.02 0.17 0.67 -0.51 4.01 4.35 1a1tA1 LYS 41 H -0.10 -0.08 0.07 -0.55 8.42 7.75 1a1tA1 LYS 41 HA -0.03 0.21 0.77 -0.75 4.32 4.52 1a1tA1 LYS 41 HB2 0.16 -0.03 0.02 -0.04 1.87 1.99 1a1tA1 LYS 41 HB3 0.02 -0.07 0.01 -0.04 1.79 1.71 1a1tA1 LYS 41 HG2 0.03 0.05 0.02 -0.04 1.46 1.52 1a1tA1 LYS 41 HG3 0.05 0.06 -0.06 -0.04 1.46 1.47 1a1tA1 LYS 41 HD2 0.23 -0.09 -0.06 -0.04 1.69 1.73 1a1tA1 LYS 41 HD3 0.07 0.05 -0.05 -0.04 1.68 1.71 1a1tA1 LYS 41 HE2 0.05 0.03 -0.06 -0.04 2.99 2.97 1a1tA1 LYS 41 HE3 0.06 -0.03 -0.08 -0.04 2.99 2.90 1a1tA1 GLU 42 H -0.05 0.23 0.17 -0.55 8.60 8.42 1a1tA1 GLU 42 HA -0.11 0.13 0.61 -0.75 4.29 4.16 1a1tA1 GLU 42 HB2 -0.02 -0.01 -0.04 -0.04 2.09 1.98 1a1tA1 GLU 42 HB3 -0.02 0.02 0.04 -0.04 1.99 1.99 1a1tA1 GLU 42 HG2 -0.01 0.04 0.12 -0.04 2.34 2.45 1a1tA1 GLU 42 HG3 -0.02 -0.04 0.26 -0.04 2.34 2.50 1a1tA1 GLY 43 H -0.14 0.71 0.28 -0.55 8.43 8.73 1a1tA1 GLY 43 HA2 -0.03 -0.02 0.38 -0.51 4.01 3.83 1a1tA1 GLY 43 HA3 -0.02 0.11 0.66 -0.51 4.01 4.25 1a1tA1 HIS 44 H -0.21 0.11 0.00 -0.55 8.41 7.77 1a1tA1 HIS 44 HA -0.08 0.21 0.83 -0.75 4.63 4.84 1a1tA1 HIS 44 HB2 -0.08 0.11 0.15 -0.04 3.26 3.40 1a1tA1 HIS 44 HB3 -0.06 0.02 0.04 -0.04 3.20 3.16 1a1tA1 HIS 44 HD2 -0.14 0.24 -0.43 -0.04 6.97 6.60 1a1tA1 HIS 44 HE1 -0.05 0.04 -0.00 -0.04 7.75 7.69 1a1tA1 GLN 45 H 0.06 0.22 0.09 -0.55 8.47 8.29 1a1tA1 GLN 45 HA -0.39 0.28 0.89 -0.75 4.36 4.38 1a1tA1 GLN 45 HB2 -0.30 -0.02 0.09 -0.04 2.15 1.87 1a1tA1 GLN 45 HB3 -0.17 0.16 -0.12 -0.04 2.02 1.86 1a1tA1 GLN 45 HG2 -0.07 -0.15 -0.03 -0.04 2.40 2.11 1a1tA1 GLN 45 HG3 -0.12 -0.10 -0.09 -0.04 2.39 2.04 1a1tA1 GLN 45 HE21 -0.11 -0.04 -0.03 -0.04 6.97 6.75 1a1tA1 GLN 45 HE22 -0.08 0.06 -0.02 -0.04 7.69 7.60 1a1tA1 MET 46 H -0.66 0.23 0.11 -0.55 8.47 7.60 1a1tA1 MET 46 HA -0.12 0.04 0.34 -0.75 4.52 4.03 1a1tA1 MET 46 HB2 -0.32 0.00 0.05 -0.04 2.15 1.84 1a1tA1 MET 46 HB3 -0.38 -0.01 0.12 -0.04 2.03 1.72 1a1tA1 MET 46 HG2 0.10 0.08 -0.06 -0.04 2.63 2.71 1a1tA1 MET 46 HG3 0.01 0.03 -0.37 -0.04 2.56 2.19 1a1tA1 MET 46 HE3 0.03 0.02 -0.05 -0.04 2.10 2.06 1a1tA1 LYS 47 H -0.13 0.07 -0.17 -0.55 8.42 7.64 1a1tA1 LYS 47 HA -0.01 0.11 0.36 -0.75 4.32 4.03 1a1tA1 LYS 47 HB2 -0.04 -0.07 0.07 -0.04 1.87 1.78 1a1tA1 LYS 47 HB3 -0.04 0.06 -0.07 -0.04 1.79 1.70 1a1tA1 LYS 47 HG2 0.01 0.01 0.01 -0.04 1.46 1.45 1a1tA1 LYS 47 HG3 0.00 0.05 0.07 -0.04 1.46 1.55 1a1tA1 LYS 47 HD2 0.06 0.04 0.00 -0.04 1.69 1.76 1a1tA1 LYS 47 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.63 1a1tA1 LYS 47 HE2 0.07 -0.10 0.02 -0.04 2.99 2.94 1a1tA1 LYS 47 HE3 0.11 0.03 0.00 -0.04 2.99 3.09 1a1tA1 ASP 48 H -0.05 0.10 -0.67 -0.55 8.40 7.23 1a1tA1 ASP 48 HA -0.05 0.27 0.89 -0.75 4.63 4.99 1a1tA1 ASP 48 HB2 -0.03 -0.15 0.07 -0.04 2.71 2.56 1a1tA1 ASP 48 HB3 -0.04 -0.01 0.20 -0.04 2.70 2.81 1a1tA1 CYS 49 H -0.04 0.53 -0.26 -0.55 8.50 8.17 1a1tA1 CYS 49 HA -0.06 -0.09 0.29 -0.75 4.58 3.97 1a1tA1 CYS 49 HB2 -0.01 0.07 0.18 -0.04 2.97 3.16 1a1tA1 CYS 49 HB3 -0.04 0.04 0.09 -0.04 2.97 3.01 1a1tA1 THR 50 H -1.23 0.07 0.21 -0.55 8.28 6.78 1a1tA1 THR 50 HA -0.21 0.16 0.51 -0.75 4.39 4.09 1a1tA1 THR 50 HB -0.20 0.01 0.15 -0.04 4.32 4.24 1a1tA1 THR 50 HG23 -0.25 0.08 0.10 -0.04 1.22 1.10 1a1tA1 GLU 51 H -0.20 -0.06 -0.75 -0.55 8.60 7.04 1a1tA1 GLU 51 HA -0.06 0.12 0.37 -0.75 4.29 3.95 1a1tA1 GLU 51 HB2 -0.07 -0.10 -0.35 -0.04 2.09 1.53 1a1tA1 GLU 51 HB3 -0.02 -0.00 0.02 -0.04 1.99 1.95 1a1tA1 GLU 51 HG2 -0.05 0.24 0.21 -0.04 2.34 2.70 1a1tA1 GLU 51 HG3 -0.02 -0.05 -0.02 -0.04 2.34 2.20 1a1tA1 ARG 52 H -0.04 0.20 -0.02 -0.55 8.46 8.05 1a1tA1 ARG 52 HA -0.00 0.02 0.49 -0.75 4.34 4.09 1a1tA1 ARG 52 HB2 0.00 0.03 0.03 -0.04 1.90 1.92 1a1tA1 ARG 52 HB3 -0.02 0.02 0.09 -0.04 1.80 1.86 1a1tA1 ARG 52 HG2 -0.02 -0.05 0.16 -0.04 1.67 1.72 1a1tA1 ARG 52 HG3 -0.01 0.01 0.10 -0.04 1.67 1.74 1a1tA1 ARG 52 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 1a1tA1 ARG 52 HD3 -0.02 0.03 0.04 -0.04 3.22 3.23 1a1tA1 GLN 53 H 0.02 0.34 0.23 -0.55 8.47 8.51 1a1tA1 GLN 53 HA 0.01 0.00 0.37 -0.75 4.36 3.99 1a1tA1 GLN 53 HB2 0.00 0.06 -0.58 -0.04 2.15 1.59 1a1tA1 GLN 53 HB3 0.01 -0.02 -0.15 -0.04 2.02 1.82 1a1tA1 GLN 53 HG2 0.01 -0.13 0.17 -0.04 2.40 2.41 1a1tA1 GLN 53 HG3 0.00 0.08 0.14 -0.04 2.39 2.58 1a1tA1 GLN 53 HE21 0.01 -0.01 0.04 -0.04 6.97 6.96 1a1tA1 GLN 53 HE22 0.01 -0.01 0.01 -0.04 7.69 7.65 1a1tA1 ALA 54 H 0.02 0.04 0.13 -0.55 8.40 8.03 1a1tA1 ALA 54 HA 0.02 -0.03 0.37 -0.75 4.34 3.95 1a1tA1 ALA 54 HB3 0.02 0.03 0.05 -0.04 1.41 1.48 1a1tA1 ASN 55 H 0.03 0.06 0.07 -0.55 8.53 8.14 1a1tA1 ASN 55 HA 0.05 0.37 0.81 -0.75 4.76 5.23 1a1tA1 ASN 55 HB2 0.03 -0.07 -0.05 -0.04 2.88 2.75 1a1tA1 ASN 55 HB3 0.03 -0.00 0.05 -0.04 2.79 2.83 1a1tA1 ASN 55 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1a1tA1 ASN 55 HD22 0.04 -0.01 0.02 -0.04 7.74 7.75