============================================================================= 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. PHE 18 1.000 21.533 -10.077 -9.574 -99.200 -91.000 PHE 26 1.000 11.899 -1.885 -4.481 -99.200 -91.000 TYR 31 0.840 7.299 1.062 -4.765 -99.200 -91.000 TRP 38 1.040 23.964 -7.216 6.812 -99.200 -91.000 TRP6 38 1.020 24.982 -8.454 8.544 -99.200 -91.000 HIS 56 0.900 15.049 18.756 -6.133 -99.200 -91.000 HIS 57 0.900 21.077 13.558 -10.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gjhA4 GLU 2 H 0.01 0.02 0.04 -0.55 8.60 8.13 2gjhA4 GLU 2 HA 0.04 -0.08 0.23 -0.75 4.29 3.72 2gjhA4 GLU 2 HB2 0.03 -0.02 0.05 -0.04 2.09 2.11 2gjhA4 GLU 2 HB3 0.02 -0.01 0.12 -0.04 1.99 2.07 2gjhA4 GLU 2 HG2 0.13 -0.02 -0.11 -0.04 2.34 2.30 2gjhA4 GLU 2 HG3 0.09 0.05 -0.12 -0.04 2.34 2.31 2gjhA4 ARG 3 H 0.04 0.07 0.13 -0.55 8.46 8.16 2gjhA4 ARG 3 HA 0.06 0.21 0.95 -0.75 4.34 4.82 2gjhA4 ARG 3 HB2 0.01 -0.01 0.05 -0.04 1.90 1.92 2gjhA4 ARG 3 HB3 0.02 -0.05 0.10 -0.04 1.80 1.83 2gjhA4 ARG 3 HG2 0.01 0.14 0.07 -0.04 1.67 1.85 2gjhA4 ARG 3 HG3 -0.00 -0.02 -0.05 -0.04 1.67 1.56 2gjhA4 ARG 3 HD2 0.03 -0.04 -0.50 -0.04 3.22 2.67 2gjhA4 ARG 3 HD3 0.00 0.00 -0.25 -0.04 3.22 2.94 2gjhA4 VAL 4 H 0.07 0.70 0.34 -0.55 8.24 8.80 2gjhA4 VAL 4 HA 0.09 0.12 0.94 -0.75 4.13 4.52 2gjhA4 VAL 4 HB 0.18 -0.00 0.06 -0.04 2.12 2.32 2gjhA4 VAL 4 HG13 0.24 -0.01 -0.13 -0.04 0.97 1.03 2gjhA4 VAL 4 HG23 0.25 0.03 -0.28 -0.04 0.95 0.92 2gjhA4 ARG 5 H 0.06 0.22 0.14 -0.55 8.46 8.33 2gjhA4 ARG 5 HA 0.00 0.35 1.14 -0.75 4.34 5.08 2gjhA4 ARG 5 HB2 -0.00 -0.01 -0.07 -0.04 1.90 1.78 2gjhA4 ARG 5 HB3 0.02 -0.04 0.08 -0.04 1.80 1.82 2gjhA4 ARG 5 HG2 0.02 -0.08 -0.38 -0.04 1.67 1.19 2gjhA4 ARG 5 HG3 0.00 0.15 -0.14 -0.04 1.67 1.65 2gjhA4 ARG 5 HD2 -0.01 0.01 -0.13 -0.04 3.22 3.05 2gjhA4 ARG 5 HD3 -0.00 -0.02 -0.08 -0.04 3.22 3.08 2gjhA4 ILE 6 H 0.08 0.59 0.27 -0.55 8.25 8.64 2gjhA4 ILE 6 HA 0.06 0.18 1.01 -0.75 4.18 4.67 2gjhA4 ILE 6 HB 0.18 -0.06 0.10 -0.04 1.89 2.06 2gjhA4 ILE 6 HG12 0.08 0.08 -0.13 -0.04 1.49 1.48 2gjhA4 ILE 6 HG13 0.25 -0.06 -0.39 -0.04 1.21 0.96 2gjhA4 ILE 6 HG23 0.05 -0.00 -0.11 -0.04 0.93 0.82 2gjhA4 ILE 6 HD13 0.02 0.00 -0.09 -0.04 0.88 0.77 2gjhA4 SER 7 H 0.03 0.23 0.15 -0.55 8.46 8.32 2gjhA4 SER 7 HA 0.03 0.19 1.16 -0.75 4.49 5.12 2gjhA4 SER 7 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 2gjhA4 SER 7 HB3 0.02 0.06 -0.06 -0.04 3.93 3.91 2gjhA4 ILE 8 H 0.02 0.60 0.33 -0.55 8.25 8.65 2gjhA4 ILE 8 HA -0.06 0.17 0.95 -0.75 4.18 4.48 2gjhA4 ILE 8 HB -0.18 -0.01 -0.02 -0.04 1.89 1.64 2gjhA4 ILE 8 HG12 0.03 0.19 0.23 -0.04 1.49 1.89 2gjhA4 ILE 8 HG13 -0.02 -0.11 -0.01 -0.04 1.21 1.03 2gjhA4 ILE 8 HG23 -0.02 0.02 -0.19 -0.04 0.93 0.69 2gjhA4 ILE 8 HD13 0.07 -0.03 0.06 -0.04 0.88 0.94 2gjhA4 THR 9 H -0.08 0.20 0.10 -0.55 8.28 7.95 2gjhA4 THR 9 HA -0.02 0.19 0.99 -0.75 4.39 4.79 2gjhA4 THR 9 HB -0.04 -0.02 0.18 -0.04 4.32 4.40 2gjhA4 THR 9 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.18 2gjhA4 ALA 10 H -0.02 0.23 0.10 -0.55 8.40 8.16 2gjhA4 ALA 10 HA -0.05 0.21 0.87 -0.75 4.34 4.61 2gjhA4 ALA 10 HB3 -0.02 -0.00 -0.06 -0.04 1.41 1.28 2gjhA4 ARG 11 H -0.00 0.07 0.15 -0.55 8.46 8.13 2gjhA4 ARG 11 HA -0.00 0.18 0.54 -0.75 4.34 4.31 2gjhA4 ARG 11 HB2 0.00 0.02 0.16 -0.04 1.90 2.05 2gjhA4 ARG 11 HB3 0.00 -0.09 0.13 -0.04 1.80 1.80 2gjhA4 ARG 11 HG2 -0.00 0.01 -0.01 -0.04 1.67 1.63 2gjhA4 ARG 11 HG3 -0.00 0.05 0.05 -0.04 1.67 1.72 2gjhA4 ARG 11 HD2 0.00 0.03 0.02 -0.04 3.22 3.23 2gjhA4 ARG 11 HD3 0.00 -0.04 0.02 -0.04 3.22 3.16 2gjhA4 THR 12 H 0.01 0.00 0.11 -0.55 8.28 7.85 2gjhA4 THR 12 HA -0.01 0.32 0.89 -0.75 4.39 4.83 2gjhA4 THR 12 HB -0.00 0.15 0.05 -0.04 4.32 4.47 2gjhA4 THR 12 HG23 0.01 -0.02 0.04 -0.04 1.22 1.21 2gjhA4 LYS 13 H -0.03 0.25 0.16 -0.55 8.42 8.25 2gjhA4 LYS 13 HA -0.03 0.15 0.39 -0.75 4.32 4.09 2gjhA4 LYS 13 HB2 -0.09 0.04 0.02 -0.04 1.87 1.80 2gjhA4 LYS 13 HB3 -0.09 0.09 0.11 -0.04 1.79 1.86 2gjhA4 LYS 13 HG2 -0.04 -0.15 0.17 -0.04 1.46 1.40 2gjhA4 LYS 13 HG3 -0.05 0.05 -0.05 -0.04 1.46 1.36 2gjhA4 LYS 13 HD2 -0.08 0.05 0.01 -0.04 1.69 1.63 2gjhA4 LYS 13 HD3 -0.13 0.04 0.02 -0.04 1.68 1.57 2gjhA4 LYS 13 HE2 -0.05 -0.07 0.09 -0.04 2.99 2.92 2gjhA4 LYS 13 HE3 -0.06 0.06 0.04 -0.04 2.99 2.98 2gjhA4 LYS 14 H -0.01 0.12 -0.12 -0.55 8.42 7.85 2gjhA4 LYS 14 HA 0.00 0.12 0.38 -0.75 4.32 4.06 2gjhA4 LYS 14 HB2 0.00 -0.04 0.07 -0.04 1.87 1.86 2gjhA4 LYS 14 HB3 0.01 0.08 -0.05 -0.04 1.79 1.78 2gjhA4 LYS 14 HG2 -0.01 0.07 0.02 -0.04 1.46 1.50 2gjhA4 LYS 14 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 2gjhA4 LYS 14 HD2 -0.02 -0.18 0.06 -0.04 1.69 1.51 2gjhA4 LYS 14 HD3 -0.02 0.08 0.02 -0.04 1.68 1.72 2gjhA4 LYS 14 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 2gjhA4 LYS 14 HE3 -0.04 0.01 -0.03 -0.04 2.99 2.89 2gjhA4 GLU 15 H 0.03 0.11 -0.50 -0.55 8.60 7.69 2gjhA4 GLU 15 HA 0.11 0.11 0.42 -0.75 4.29 4.18 2gjhA4 GLU 15 HB2 0.04 0.13 0.15 -0.04 2.09 2.37 2gjhA4 GLU 15 HB3 0.07 0.04 -0.02 -0.04 1.99 2.05 2gjhA4 GLU 15 HG2 0.05 -0.02 0.02 -0.04 2.34 2.35 2gjhA4 GLU 15 HG3 0.04 -0.07 0.09 -0.04 2.34 2.37 2gjhA4 ALA 16 H 0.05 0.33 -0.22 -0.55 8.40 8.00 2gjhA4 ALA 16 HA 0.08 0.07 0.42 -0.75 4.34 4.16 2gjhA4 ALA 16 HB3 0.04 0.04 0.06 -0.04 1.41 1.51 2gjhA4 GLU 17 H 0.05 0.41 -0.21 -0.55 8.60 8.30 2gjhA4 GLU 17 HA 0.06 0.04 0.45 -0.75 4.29 4.09 2gjhA4 GLU 17 HB2 0.02 -0.00 0.05 -0.04 2.09 2.12 2gjhA4 GLU 17 HB3 0.02 0.07 0.11 -0.04 1.99 2.14 2gjhA4 GLU 17 HG2 0.02 0.23 0.05 -0.04 2.34 2.60 2gjhA4 GLU 17 HG3 0.02 -0.03 -0.35 -0.04 2.34 1.94 2gjhA4 LYS 18 H 0.08 0.41 -0.24 -0.55 8.42 8.12 2gjhA4 LYS 18 HA -0.01 0.04 0.38 -0.75 4.32 3.98 2gjhA4 LYS 18 HB2 0.09 0.13 0.14 -0.04 1.87 2.20 2gjhA4 LYS 18 HB3 -0.09 -0.01 0.03 -0.04 1.79 1.68 2gjhA4 LYS 18 HG2 0.02 0.08 0.10 -0.04 1.46 1.62 2gjhA4 LYS 18 HG3 0.03 -0.08 -0.01 -0.04 1.46 1.36 2gjhA4 LYS 18 HD2 -0.01 -0.02 -0.00 -0.04 1.69 1.61 2gjhA4 LYS 18 HD3 -0.05 0.00 0.04 -0.04 1.68 1.64 2gjhA4 LYS 18 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2gjhA4 LYS 18 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2gjhA4 PHE 19 H 0.27 0.26 -0.45 -0.55 8.34 7.87 2gjhA4 PHE 19 HA 0.01 0.12 0.64 -0.75 4.62 4.63 2gjhA4 PHE 19 HB2 0.02 0.10 0.12 -0.04 3.15 3.34 2gjhA4 PHE 19 HB3 0.02 -0.02 -0.04 -0.04 3.06 2.97 2gjhA4 PHE 19 HD2 0.00 0.13 0.02 -0.04 7.28 7.40 2gjhA4 PHE 19 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.31 2gjhA4 PHE 19 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 2gjhA4 ALA 20 H 0.16 0.51 -0.03 -0.55 8.40 8.50 2gjhA4 ALA 20 HA 0.13 0.01 0.36 -0.75 4.34 4.08 2gjhA4 ALA 20 HB3 0.09 0.07 0.07 -0.04 1.41 1.59 2gjhA4 ALA 21 H 0.05 0.56 -0.27 -0.55 8.40 8.20 2gjhA4 ALA 21 HA 0.04 0.01 0.33 -0.75 4.34 3.98 2gjhA4 ALA 21 HB3 0.01 0.05 0.02 -0.04 1.41 1.46 2gjhA4 ILE 22 H 0.01 0.27 -0.37 -0.55 8.25 7.61 2gjhA4 ILE 22 HA -0.01 0.05 0.46 -0.75 4.18 3.92 2gjhA4 ILE 22 HB -0.02 0.13 0.16 -0.04 1.89 2.12 2gjhA4 ILE 22 HG12 -0.08 -0.03 0.04 -0.04 1.49 1.38 2gjhA4 ILE 22 HG13 -0.07 -0.01 0.07 -0.04 1.21 1.16 2gjhA4 ILE 22 HG23 -0.04 -0.02 -0.05 -0.04 0.93 0.78 2gjhA4 ILE 22 HD13 -0.25 0.05 0.08 -0.04 0.88 0.72 2gjhA4 LEU 23 H 0.07 0.58 -0.03 -0.55 8.37 8.45 2gjhA4 LEU 23 HA -0.03 0.01 0.34 -0.75 4.35 3.91 2gjhA4 LEU 23 HB2 0.13 0.10 0.13 -0.04 1.64 1.95 2gjhA4 LEU 23 HB3 0.22 -0.00 -0.08 -0.04 1.64 1.73 2gjhA4 LEU 23 HG 0.13 -0.01 -0.05 -0.04 1.64 1.66 2gjhA4 LEU 23 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 2gjhA4 LEU 23 HD23 0.07 0.01 -0.04 -0.04 0.89 0.88 2gjhA4 ILE 24 H 0.10 0.60 -0.36 -0.55 8.25 8.04 2gjhA4 ILE 24 HA 0.21 0.00 0.35 -0.75 4.18 3.99 2gjhA4 ILE 24 HB 0.07 0.20 0.11 -0.04 1.89 2.23 2gjhA4 ILE 24 HG12 0.08 -0.07 -0.04 -0.04 1.49 1.42 2gjhA4 ILE 24 HG13 0.11 0.07 0.02 -0.04 1.21 1.37 2gjhA4 ILE 24 HG23 0.08 -0.02 -0.06 -0.04 0.93 0.88 2gjhA4 ILE 24 HD13 0.06 -0.05 -0.22 -0.04 0.88 0.64 2gjhA4 LYS 25 H 0.05 0.42 -0.20 -0.55 8.42 8.14 2gjhA4 LYS 25 HA 0.06 0.01 0.45 -0.75 4.32 4.08 2gjhA4 LYS 25 HB2 0.01 0.13 0.17 -0.04 1.87 2.14 2gjhA4 LYS 25 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2gjhA4 LYS 25 HG2 0.04 0.07 0.13 -0.04 1.46 1.65 2gjhA4 LYS 25 HG3 0.01 -0.02 0.06 -0.04 1.46 1.47 2gjhA4 LYS 25 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2gjhA4 LYS 25 HD3 0.02 -0.01 0.02 -0.04 1.68 1.67 2gjhA4 LYS 25 HE2 0.05 -0.02 0.04 -0.04 2.99 3.02 2gjhA4 LYS 25 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 2gjhA4 VAL 26 H -0.01 0.55 -0.13 -0.55 8.24 8.10 2gjhA4 VAL 26 HA -0.04 0.04 0.38 -0.75 4.13 3.75 2gjhA4 VAL 26 HB -0.27 0.09 0.06 -0.04 2.12 1.95 2gjhA4 VAL 26 HG13 -0.19 -0.01 -0.04 -0.04 0.97 0.68 2gjhA4 VAL 26 HG23 -0.07 -0.02 -0.06 -0.04 0.95 0.75 2gjhA4 PHE 27 H 0.05 0.58 -0.22 -0.55 8.34 8.20 2gjhA4 PHE 27 HA -0.10 0.06 0.38 -0.75 4.62 4.21 2gjhA4 PHE 27 HB2 0.01 0.11 0.10 -0.04 3.15 3.34 2gjhA4 PHE 27 HB3 0.07 0.07 -0.15 -0.04 3.06 3.02 2gjhA4 PHE 27 HD2 -0.27 0.00 -0.13 -0.04 7.28 6.84 2gjhA4 PHE 27 HE2 -0.24 -0.03 -0.12 -0.04 7.38 6.95 2gjhA4 PHE 27 HZ -0.08 -0.04 -0.20 -0.04 7.32 6.95 2gjhA4 ALA 28 H 0.18 0.60 -0.19 -0.55 8.40 8.44 2gjhA4 ALA 28 HA 0.15 -0.04 0.28 -0.75 4.34 3.98 2gjhA4 ALA 28 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 2gjhA4 GLU 29 H 0.08 0.61 -0.17 -0.55 8.60 8.58 2gjhA4 GLU 29 HA 0.07 0.02 0.43 -0.75 4.29 4.05 2gjhA4 GLU 29 HB2 0.03 -0.06 0.10 -0.04 2.09 2.12 2gjhA4 GLU 29 HB3 0.04 0.09 0.13 -0.04 1.99 2.20 2gjhA4 GLU 29 HG2 0.00 -0.07 0.01 -0.04 2.34 2.23 2gjhA4 GLU 29 HG3 0.02 0.28 -0.09 -0.04 2.34 2.51 2gjhA4 LEU 30 H 0.14 0.19 -0.77 -0.55 8.37 7.39 2gjhA4 LEU 30 HA 0.13 0.11 0.62 -0.75 4.35 4.45 2gjhA4 LEU 30 HB2 0.17 0.06 0.14 -0.04 1.64 1.98 2gjhA4 LEU 30 HB3 0.37 -0.06 0.08 -0.04 1.64 1.99 2gjhA4 LEU 30 HG -0.01 0.07 -0.02 -0.04 1.64 1.63 2gjhA4 LEU 30 HD13 -0.29 -0.04 -0.14 -0.04 0.93 0.42 2gjhA4 LEU 30 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 2gjhA4 GLY 31 H 0.17 0.33 -0.51 -0.55 8.43 7.88 2gjhA4 GLY 31 HA2 0.07 -0.05 0.33 -0.51 4.01 3.85 2gjhA4 GLY 31 HA3 0.04 0.12 0.53 -0.51 4.01 4.19 2gjhA4 TYR 32 H 0.44 0.59 -0.08 -0.55 8.29 8.69 2gjhA4 TYR 32 HA 0.05 0.33 0.69 -0.75 4.56 4.86 2gjhA4 TYR 32 HB2 0.35 -0.02 0.02 -0.04 3.06 3.37 2gjhA4 TYR 32 HB3 -0.00 -0.11 0.02 -0.04 2.98 2.85 2gjhA4 TYR 32 HD2 0.10 -0.06 -0.43 -0.04 7.15 6.72 2gjhA4 TYR 32 HE2 0.10 0.05 -0.12 -0.04 6.85 6.84 2gjhA4 ASN 33 H 0.09 0.09 -0.66 -0.55 8.53 7.51 2gjhA4 ASN 33 HA 0.08 -0.06 0.28 -0.75 4.76 4.31 2gjhA4 ASN 33 HB2 0.06 0.00 0.09 -0.04 2.88 2.99 2gjhA4 ASN 33 HB3 0.03 0.05 -0.01 -0.04 2.79 2.82 2gjhA4 ASN 33 HD21 0.06 0.01 0.06 -0.04 7.03 7.13 2gjhA4 ASN 33 HD22 0.04 0.01 0.06 -0.04 7.74 7.81 2gjhA4 ASP 34 H 0.03 0.03 0.17 -0.55 8.40 8.08 2gjhA4 ASP 34 HA 0.01 -0.02 0.39 -0.75 4.63 4.25 2gjhA4 ASP 34 HB2 0.00 -0.08 -0.31 -0.04 2.71 2.28 2gjhA4 ASP 34 HB3 -0.01 0.16 0.38 -0.04 2.70 3.19 2gjhA4 ILE 35 H 0.01 -0.05 0.12 -0.55 8.25 7.78 2gjhA4 ILE 35 HA -0.09 0.34 0.85 -0.75 4.18 4.52 2gjhA4 ILE 35 HB -0.01 -0.06 0.06 -0.04 1.89 1.84 2gjhA4 ILE 35 HG12 -0.27 -0.11 -0.18 -0.04 1.49 0.89 2gjhA4 ILE 35 HG13 -0.29 0.18 -0.35 -0.04 1.21 0.71 2gjhA4 ILE 35 HG23 0.00 -0.04 -0.28 -0.04 0.93 0.57 2gjhA4 ILE 35 HD13 -0.42 0.01 -0.09 -0.04 0.88 0.34 2gjhA4 ASN 36 H -0.07 0.78 0.38 -0.55 8.53 9.08 2gjhA4 ASN 36 HA -0.00 0.12 1.00 -0.75 4.76 5.12 2gjhA4 ASN 36 HB2 -0.03 0.07 0.16 -0.04 2.88 3.04 2gjhA4 ASN 36 HB3 -0.02 -0.01 -0.03 -0.04 2.79 2.69 2gjhA4 ASN 36 HD21 -0.02 -0.01 -0.01 -0.04 7.03 6.95 2gjhA4 ASN 36 HD22 -0.01 -0.02 -0.02 -0.04 7.74 7.65 2gjhA4 VAL 37 H 0.03 0.18 0.16 -0.55 8.24 8.05 2gjhA4 VAL 37 HA 0.03 0.26 0.94 -0.75 4.13 4.60 2gjhA4 VAL 37 HB 0.06 -0.01 -0.03 -0.04 2.12 2.10 2gjhA4 VAL 37 HG13 0.10 -0.00 -0.00 -0.04 0.97 1.02 2gjhA4 VAL 37 HG23 0.11 -0.02 -0.15 -0.04 0.95 0.85 2gjhA4 THR 38 H 0.04 0.59 0.30 -0.55 8.28 8.66 2gjhA4 THR 38 HA -0.08 0.12 0.90 -0.75 4.39 4.58 2gjhA4 THR 38 HB -0.16 0.01 -0.04 -0.04 4.32 4.09 2gjhA4 THR 38 HG23 -0.08 0.00 -0.30 -0.04 1.22 0.81 2gjhA4 TRP 39 H -0.43 0.20 0.13 -0.55 7.97 7.33 2gjhA4 TRP 39 HA 0.00 0.33 0.98 -0.75 4.62 5.18 2gjhA4 TRP 39 HB2 0.00 -0.07 -0.15 -0.04 3.23 2.98 2gjhA4 TRP 39 HB3 0.01 -0.03 -0.10 -0.04 3.23 3.07 2gjhA4 TRP 39 HD1 0.01 0.01 -0.03 -0.04 7.22 7.16 2gjhA4 TRP 39 HE1 0.00 0.04 0.03 -0.04 10.20 10.23 2gjhA4 TRP 39 HE3 0.00 -0.12 -0.19 -0.04 7.59 7.24 2gjhA4 TRP 39 HZ2 0.00 0.03 0.03 -0.04 7.44 7.46 2gjhA4 TRP 39 HZ3 0.00 -0.02 0.02 -0.04 7.13 7.09 2gjhA4 TRP 39 HH2 0.00 0.03 0.02 -0.04 7.19 7.20 2gjhA4 ASP 40 H 0.14 0.89 0.23 -0.55 8.40 9.11 2gjhA4 ASP 40 HA 0.02 0.07 0.83 -0.75 4.63 4.80 2gjhA4 ASP 40 HB2 -0.01 0.05 0.09 -0.04 2.71 2.80 2gjhA4 ASP 40 HB3 -0.03 0.01 0.01 -0.04 2.70 2.64 2gjhA4 GLY 41 H 0.18 0.15 0.10 -0.55 8.43 8.32 2gjhA4 GLY 41 HA2 0.09 0.05 0.34 -0.51 4.01 3.97 2gjhA4 GLY 41 HA3 0.06 0.19 0.58 -0.51 4.01 4.34 2gjhA4 ASP 42 H 0.19 0.05 -0.02 -0.55 8.40 8.06 2gjhA4 ASP 42 HA 0.06 -0.04 0.23 -0.75 4.63 4.13 2gjhA4 ASP 42 HB2 0.04 0.09 -0.47 -0.04 2.71 2.33 2gjhA4 ASP 42 HB3 0.03 0.09 0.20 -0.04 2.70 2.98 2gjhA4 THR 43 H 0.13 -0.03 -0.91 -0.55 8.28 6.93 2gjhA4 THR 43 HA 0.05 0.17 0.97 -0.75 4.39 4.83 2gjhA4 THR 43 HB 0.05 -0.01 -0.04 -0.04 4.32 4.27 2gjhA4 THR 43 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 2gjhA4 VAL 44 H 0.07 0.27 0.20 -0.55 8.24 8.22 2gjhA4 VAL 44 HA 0.16 0.18 0.83 -0.75 4.13 4.56 2gjhA4 VAL 44 HB 0.13 0.01 -0.10 -0.04 2.12 2.12 2gjhA4 VAL 44 HG13 0.13 -0.01 -0.15 -0.04 0.97 0.89 2gjhA4 VAL 44 HG23 0.07 0.01 0.03 -0.04 0.95 1.02 2gjhA4 THR 45 H 0.08 0.67 0.33 -0.55 8.28 8.82 2gjhA4 THR 45 HA 0.05 0.19 1.16 -0.75 4.39 5.03 2gjhA4 THR 45 HB 0.01 0.00 0.10 -0.04 4.32 4.40 2gjhA4 THR 45 HG23 0.02 0.00 -0.35 -0.04 1.22 0.85 2gjhA4 VAL 46 H 0.06 0.74 0.37 -0.55 8.24 8.86 2gjhA4 VAL 46 HA 0.02 0.12 0.78 -0.75 4.13 4.30 2gjhA4 VAL 46 HB 0.10 -0.05 0.05 -0.04 2.12 2.18 2gjhA4 VAL 46 HG13 0.19 -0.01 0.08 -0.04 0.97 1.19 2gjhA4 VAL 46 HG23 -0.01 0.00 -0.18 -0.04 0.95 0.72 2gjhA4 GLU 47 H -0.06 0.49 0.30 -0.55 8.60 8.78 2gjhA4 GLU 47 HA -0.10 0.20 1.14 -0.75 4.29 4.78 2gjhA4 GLU 47 HB2 -0.05 0.12 0.23 -0.04 2.09 2.36 2gjhA4 GLU 47 HB3 -0.05 0.00 0.02 -0.04 1.99 1.92 2gjhA4 GLU 47 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.23 2gjhA4 GLU 47 HG3 -0.03 -0.01 -0.36 -0.04 2.34 1.90 2gjhA4 GLY 48 H -0.23 0.76 0.39 -0.55 8.43 8.79 2gjhA4 GLY 48 HA2 -0.16 0.24 1.01 -0.51 4.01 4.59 2gjhA4 GLY 48 HA3 -0.47 0.01 0.30 -0.51 4.01 3.35 2gjhA4 GLN 49 H -0.02 0.40 0.17 -0.55 8.47 8.48 2gjhA4 GLN 49 HA 0.04 0.12 1.05 -0.75 4.36 4.81 2gjhA4 GLN 49 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 2gjhA4 GLN 49 HB3 -0.02 -0.06 -0.09 -0.04 2.02 1.82 2gjhA4 GLN 49 HG2 -0.04 0.03 -0.16 -0.04 2.40 2.19 2gjhA4 GLN 49 HG3 -0.03 -0.05 -0.05 -0.04 2.39 2.22 2gjhA4 GLN 49 HE21 -0.03 0.19 0.10 -0.04 6.97 7.19 2gjhA4 GLN 49 HE22 -0.03 -0.10 -0.02 -0.04 7.69 7.51 2gjhA4 LEU 50 H -0.09 0.33 0.22 -0.55 8.37 8.29 2gjhA4 LEU 50 HA -0.40 0.25 0.92 -0.75 4.35 4.36 2gjhA4 LEU 50 HB2 -0.94 -0.00 -0.04 -0.04 1.64 0.61 2gjhA4 LEU 50 HB3 -0.21 0.05 0.07 -0.04 1.64 1.50 2gjhA4 LEU 50 HG -0.21 -0.09 -0.16 -0.04 1.64 1.13 2gjhA4 LEU 50 HD13 -0.56 -0.01 -0.06 -0.04 0.93 0.26 2gjhA4 LEU 50 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 2gjhA4 GLU 51 H -0.16 0.18 0.24 -0.55 8.60 8.31 2gjhA4 GLU 51 HA -0.06 0.22 0.95 -0.75 4.29 4.64 2gjhA4 GLU 51 HB2 -0.04 -0.03 0.04 -0.04 2.09 2.03 2gjhA4 GLU 51 HB3 -0.05 0.05 0.01 -0.04 1.99 1.95 2gjhA4 GLU 51 HG2 -0.07 0.17 0.22 -0.04 2.34 2.61 2gjhA4 GLU 51 HG3 -0.05 -0.25 0.21 -0.04 2.34 2.21 2gjhA4 GLY 52 H -0.09 0.10 0.19 -0.55 8.43 8.08 2gjhA4 GLY 52 HA2 -0.04 0.04 0.34 -0.51 4.01 3.84 2gjhA4 GLY 52 HA3 -0.03 0.15 0.67 -0.51 4.01 4.29 2gjhA4 GLY 53 H -0.03 0.10 0.13 -0.55 8.43 8.08 2gjhA4 GLY 53 HA2 -0.01 0.25 0.89 -0.51 4.01 4.64 2gjhA4 GLY 53 HA3 -0.01 0.02 0.32 -0.51 4.01 3.83 2gjhA4 SER 54 H 0.01 0.21 0.19 -0.55 8.46 8.32 2gjhA4 SER 54 HA 0.02 0.18 1.00 -0.75 4.49 4.94 2gjhA4 SER 54 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 2gjhA4 SER 54 HB3 0.04 0.03 0.02 -0.04 3.93 3.98 2gjhA4 LEU 55 H 0.03 0.19 0.07 -0.55 8.37 8.12 2gjhA4 LEU 55 HA 0.04 0.18 0.82 -0.75 4.35 4.63 2gjhA4 LEU 55 HB2 0.04 -0.03 0.17 -0.04 1.64 1.79 2gjhA4 LEU 55 HB3 0.08 0.05 0.15 -0.04 1.64 1.88 2gjhA4 LEU 55 HG 0.03 0.00 0.00 -0.04 1.64 1.63 2gjhA4 LEU 55 HD13 0.04 0.02 -0.01 -0.04 0.93 0.94 2gjhA4 LEU 55 HD23 0.02 0.01 -0.22 -0.04 0.89 0.65 2gjhA4 GLU 56 H 0.03 0.26 -0.14 -0.55 8.60 8.20 2gjhA4 GLU 56 HA 0.06 0.02 0.34 -0.75 4.29 3.96 2gjhA4 GLU 56 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 2gjhA4 GLU 56 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2gjhA4 GLU 56 HG2 -0.02 -0.01 -0.26 -0.04 2.34 2.02 2gjhA4 GLU 56 HG3 0.05 -0.08 -0.00 -0.04 2.34 2.27 2gjhA4 HIS 57 H 0.12 0.14 0.09 -0.55 8.41 8.21 2gjhA4 HIS 57 HA 0.04 0.00 0.41 -0.75 4.63 4.34 2gjhA4 HIS 57 HB2 0.02 0.18 -0.46 -0.04 3.26 2.96 2gjhA4 HIS 57 HB3 0.01 -0.06 -0.03 -0.04 3.20 3.07 2gjhA4 HIS 57 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 2gjhA4 HIS 57 HE1 0.01 -0.02 0.01 -0.04 7.75 7.71 2gjhA4 HIS 58 H 0.20 0.27 0.04 -0.55 8.41 8.38 2gjhA4 HIS 58 HA 0.07 0.21 0.52 -0.75 4.63 4.68 2gjhA4 HIS 58 HB2 0.04 -0.00 -0.27 -0.04 3.26 2.99 2gjhA4 HIS 58 HB3 0.03 0.01 0.03 -0.04 3.20 3.23 2gjhA4 HIS 58 HD2 0.03 -0.01 0.04 -0.04 6.97 6.98 2gjhA4 HIS 58 HE1 0.02 -0.01 0.01 -0.04 7.75 7.73