============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 14 1.000 -12.933 6.635 9.544 -99.200 -91.000 TYR 29 0.840 5.648 2.624 5.315 -99.200 -91.000 PHE 46 1.000 -3.256 3.939 -1.417 -99.200 -91.000 PHE 49 1.000 -9.167 1.768 -0.780 -99.200 -91.000 PHE 58 1.000 11.455 6.139 -1.525 -99.200 -91.000 TYR 63 0.840 9.753 3.494 1.654 -99.200 -91.000 PHE 65 1.000 6.620 7.574 3.135 -99.200 -91.000 PHE 68 1.000 -5.455 8.828 0.445 -99.200 -91.000 HIS 71 0.900 -6.629 11.464 10.087 -99.200 -91.000 HIS 76 0.900 -13.502 6.236 4.601 -99.200 -91.000 HIS 89 0.900 4.923 -8.906 -4.276 -99.200 -91.000 TYR 94 0.840 1.758 -0.353 9.087 -99.200 -91.000 TRP 95 1.040 -2.965 6.896 10.753 -99.200 -91.000 TRP6 95 1.020 -3.930 8.334 9.151 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4gA4 GLY 1 HA2 -0.00 -0.11 0.21 -0.51 4.01 3.59 1x4gA4 GLY 1 HA3 -0.00 -0.01 0.12 -0.51 4.01 3.60 1x4gA4 SER 2 H -0.00 0.03 0.06 -0.55 8.46 8.00 1x4gA4 SER 2 HA -0.00 0.16 0.73 -0.75 4.49 4.63 1x4gA4 SER 2 HB2 -0.00 -0.04 0.07 -0.04 3.95 3.94 1x4gA4 SER 2 HB3 -0.00 -0.03 0.00 -0.04 3.93 3.86 1x4gA4 SER 3 H -0.00 0.24 0.24 -0.55 8.46 8.39 1x4gA4 SER 3 HA -0.00 0.07 0.36 -0.75 4.49 4.16 1x4gA4 SER 3 HB2 -0.00 -0.01 -0.42 -0.04 3.95 3.48 1x4gA4 SER 3 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.83 1x4gA4 GLY 4 H -0.00 0.09 0.05 -0.55 8.43 8.02 1x4gA4 GLY 4 HA2 -0.00 0.04 0.37 -0.51 4.01 3.90 1x4gA4 GLY 4 HA3 -0.00 0.17 0.76 -0.51 4.01 4.42 1x4gA4 SER 5 H -0.00 0.12 0.19 -0.55 8.46 8.22 1x4gA4 SER 5 HA -0.00 0.27 0.93 -0.75 4.49 4.93 1x4gA4 SER 5 HB2 -0.00 -0.08 -0.01 -0.04 3.95 3.82 1x4gA4 SER 5 HB3 0.00 0.01 -0.03 -0.04 3.93 3.87 1x4gA4 SER 6 H 0.00 0.23 0.11 -0.55 8.46 8.26 1x4gA4 SER 6 HA 0.00 0.06 0.67 -0.75 4.49 4.47 1x4gA4 SER 6 HB2 -0.00 0.05 -0.28 -0.04 3.95 3.68 1x4gA4 SER 6 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1x4gA4 GLY 7 H 0.00 0.13 0.11 -0.55 8.43 8.12 1x4gA4 GLY 7 HA2 0.00 0.03 0.47 -0.51 4.01 4.00 1x4gA4 GLY 7 HA3 0.00 0.02 0.34 -0.51 4.01 3.86 1x4gA4 ASN 8 H 0.01 0.18 0.19 -0.55 8.53 8.37 1x4gA4 ASN 8 HA 0.01 0.11 0.78 -0.75 4.76 4.90 1x4gA4 ASN 8 HB2 0.01 0.05 0.01 -0.04 2.88 2.90 1x4gA4 ASN 8 HB3 0.01 0.03 0.04 -0.04 2.79 2.83 1x4gA4 ASN 8 HD21 0.00 -0.04 -0.56 -0.04 7.03 6.40 1x4gA4 ASN 8 HD22 0.00 -0.05 -0.09 -0.04 7.74 7.57 1x4gA4 THR 9 H 0.01 0.21 0.03 -0.55 8.28 7.98 1x4gA4 THR 9 HA 0.01 0.19 0.98 -0.75 4.39 4.82 1x4gA4 THR 9 HB 0.01 -0.01 0.17 -0.04 4.32 4.45 1x4gA4 THR 9 HG23 0.01 -0.00 -0.05 -0.04 1.22 1.14 1x4gA4 LYS 10 H 0.02 0.28 -0.01 -0.55 8.42 8.16 1x4gA4 LYS 10 HA 0.02 0.01 0.55 -0.75 4.32 4.15 1x4gA4 LYS 10 HB2 0.02 0.10 -0.15 -0.04 1.87 1.80 1x4gA4 LYS 10 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 1x4gA4 LYS 10 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 1x4gA4 LYS 10 HG3 0.03 0.07 -0.19 -0.04 1.46 1.32 1x4gA4 LYS 10 HD2 0.03 -0.03 0.05 -0.04 1.69 1.71 1x4gA4 LYS 10 HD3 0.03 0.07 0.18 -0.04 1.68 1.92 1x4gA4 LYS 10 HE2 0.04 0.00 -0.01 -0.04 2.99 2.99 1x4gA4 LYS 10 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1x4gA4 GLN 11 H 0.03 0.21 0.21 -0.55 8.47 8.37 1x4gA4 GLN 11 HA 0.01 0.29 0.52 -0.75 4.36 4.44 1x4gA4 GLN 11 HB2 0.02 0.16 -0.16 -0.04 2.15 2.14 1x4gA4 GLN 11 HB3 0.03 -0.14 -0.09 -0.04 2.02 1.77 1x4gA4 GLN 11 HG2 0.03 -0.09 0.10 -0.04 2.40 2.41 1x4gA4 GLN 11 HG3 0.01 0.11 0.39 -0.04 2.39 2.86 1x4gA4 GLN 11 HE21 0.04 -0.10 0.04 -0.04 6.97 6.92 1x4gA4 GLN 11 HE22 0.04 -0.08 0.05 -0.04 7.69 7.65 1x4gA4 LEU 12 H 0.02 0.41 0.28 -0.55 8.37 8.53 1x4gA4 LEU 12 HA 0.04 0.13 1.02 -0.75 4.35 4.79 1x4gA4 LEU 12 HB2 0.01 0.09 0.09 -0.04 1.64 1.78 1x4gA4 LEU 12 HB3 0.03 -0.02 -0.00 -0.04 1.64 1.61 1x4gA4 LEU 12 HG 0.05 0.04 -0.16 -0.04 1.64 1.53 1x4gA4 LEU 12 HD13 0.07 0.01 -0.02 -0.04 0.93 0.95 1x4gA4 LEU 12 HD23 0.06 -0.03 0.06 -0.04 0.89 0.93 1x4gA4 ARG 13 H 0.05 0.13 0.20 -0.55 8.46 8.28 1x4gA4 ARG 13 HA 0.09 0.22 0.70 -0.75 4.34 4.59 1x4gA4 ARG 13 HB2 0.06 0.04 0.19 -0.04 1.90 2.14 1x4gA4 ARG 13 HB3 0.09 -0.17 0.06 -0.04 1.80 1.74 1x4gA4 ARG 13 HG2 0.06 0.09 -0.03 -0.04 1.67 1.75 1x4gA4 ARG 13 HG3 0.05 0.05 0.04 -0.04 1.67 1.77 1x4gA4 ARG 13 HD2 0.08 -0.11 0.07 -0.04 3.22 3.23 1x4gA4 ARG 13 HD3 0.08 0.04 0.08 -0.04 3.22 3.38 1x4gA4 PHE 14 H 0.22 0.23 0.22 -0.55 8.34 8.46 1x4gA4 PHE 14 HA 0.01 0.16 0.46 -0.75 4.62 4.50 1x4gA4 PHE 14 HB2 0.02 0.12 0.13 -0.04 3.15 3.39 1x4gA4 PHE 14 HB3 0.03 -0.05 0.15 -0.04 3.06 3.15 1x4gA4 PHE 14 HD2 -0.10 0.05 -0.24 -0.04 7.28 6.95 1x4gA4 PHE 14 HE2 -0.32 0.06 -0.05 -0.04 7.38 7.04 1x4gA4 PHE 14 HZ -0.08 -0.05 -0.02 -0.04 7.32 7.12 1x4gA4 GLU 15 H 0.23 0.09 -0.07 -0.55 8.60 8.30 1x4gA4 GLU 15 HA 0.09 0.12 0.37 -0.75 4.29 4.11 1x4gA4 GLU 15 HB2 0.10 -0.06 0.06 -0.04 2.09 2.16 1x4gA4 GLU 15 HB3 0.07 0.08 -0.03 -0.04 1.99 2.06 1x4gA4 GLU 15 HG2 0.17 0.05 0.03 -0.04 2.34 2.54 1x4gA4 GLU 15 HG3 0.21 -0.04 0.04 -0.04 2.34 2.50 1x4gA4 ASP 16 H 0.05 -0.00 -0.48 -0.55 8.40 7.41 1x4gA4 ASP 16 HA 0.02 0.14 0.54 -0.75 4.63 4.58 1x4gA4 ASP 16 HB2 0.05 -0.12 0.13 -0.04 2.71 2.73 1x4gA4 ASP 16 HB3 0.05 0.07 0.05 -0.04 2.70 2.83 1x4gA4 VAL 17 H 0.03 0.67 0.06 -0.55 8.24 8.45 1x4gA4 VAL 17 HA 0.26 0.03 0.41 -0.75 4.13 4.08 1x4gA4 VAL 17 HB -0.05 0.01 0.19 -0.04 2.12 2.23 1x4gA4 VAL 17 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.86 1x4gA4 VAL 17 HG23 0.00 0.02 -0.04 -0.04 0.95 0.89 1x4gA4 VAL 18 H -0.17 0.57 -0.05 -0.55 8.24 8.04 1x4gA4 VAL 18 HA 0.26 0.04 0.32 -0.75 4.13 4.00 1x4gA4 VAL 18 HB -0.04 -0.06 0.02 -0.04 2.12 2.00 1x4gA4 VAL 18 HG13 -1.17 -0.06 0.02 -0.04 0.97 -0.28 1x4gA4 VAL 18 HG23 -0.15 -0.04 -0.09 -0.04 0.95 0.63 1x4gA4 ASN 19 H -0.01 0.09 -0.86 -0.55 8.53 7.20 1x4gA4 ASN 19 HA -0.10 0.05 0.54 -0.75 4.76 4.49 1x4gA4 ASN 19 HB2 -0.02 0.22 0.19 -0.04 2.88 3.22 1x4gA4 ASN 19 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.75 1x4gA4 ASN 19 HD21 -0.04 0.02 -0.04 -0.04 7.03 6.93 1x4gA4 ASN 19 HD22 -0.04 -0.07 -0.01 -0.04 7.74 7.58 1x4gA4 GLN 20 H 0.03 0.56 0.10 -0.55 8.47 8.62 1x4gA4 GLN 20 HA -0.01 -0.08 0.36 -0.75 4.36 3.88 1x4gA4 GLN 20 HB2 0.28 0.23 0.22 -0.04 2.15 2.83 1x4gA4 GLN 20 HB3 0.18 -0.08 0.03 -0.04 2.02 2.11 1x4gA4 GLN 20 HG2 0.08 0.02 0.08 -0.04 2.40 2.54 1x4gA4 GLN 20 HG3 0.21 -0.09 0.01 -0.04 2.39 2.47 1x4gA4 GLN 20 HE21 0.17 -0.01 -0.00 -0.04 6.97 7.08 1x4gA4 GLN 20 HE22 0.10 -0.02 0.01 -0.04 7.69 7.74 1x4gA4 SER 21 H -0.46 0.30 -0.50 -0.55 8.46 7.25 1x4gA4 SER 21 HA -0.27 0.07 0.93 -0.75 4.49 4.46 1x4gA4 SER 21 HB2 -1.50 -0.02 0.03 -0.04 3.95 2.41 1x4gA4 SER 21 HB3 -0.52 0.07 0.05 -0.04 3.93 3.49 1x4gA4 SER 22 H -0.26 0.02 0.17 -0.55 8.46 7.84 1x4gA4 SER 22 HA -0.31 0.15 0.44 -0.75 4.49 4.01 1x4gA4 SER 22 HB2 -0.18 -0.02 0.19 -0.04 3.95 3.90 1x4gA4 SER 22 HB3 -0.20 -0.22 0.07 -0.04 3.93 3.54 1x4gA4 PRO 23 HA -1.28 0.13 0.38 -0.51 4.44 3.16 1x4gA4 PRO 23 HB2 -0.18 -0.01 -0.01 -0.04 2.28 2.03 1x4gA4 PRO 23 HB3 -0.40 0.04 0.12 -0.04 2.02 1.74 1x4gA4 PRO 23 HG2 -0.17 -0.02 0.08 -0.04 2.03 1.88 1x4gA4 PRO 23 HG3 -0.18 0.05 0.09 -0.04 2.03 1.95 1x4gA4 PRO 23 HD2 -0.23 0.02 0.26 -0.04 3.68 3.69 1x4gA4 PRO 23 HD3 -0.33 0.26 0.23 -0.04 3.65 3.77 1x4gA4 LYS 24 H -0.19 0.07 -0.22 -0.55 8.42 7.52 1x4gA4 LYS 24 HA -0.05 0.05 0.34 -0.75 4.32 3.90 1x4gA4 LYS 24 HB2 -0.10 -0.05 0.08 -0.04 1.87 1.76 1x4gA4 LYS 24 HB3 -0.05 0.03 -0.06 -0.04 1.79 1.66 1x4gA4 LYS 24 HG2 -0.05 0.01 0.02 -0.04 1.46 1.40 1x4gA4 LYS 24 HG3 -0.04 0.02 0.04 -0.04 1.46 1.44 1x4gA4 LYS 24 HD2 -0.11 -0.08 0.07 -0.04 1.69 1.52 1x4gA4 LYS 24 HD3 -0.07 0.02 0.03 -0.04 1.68 1.62 1x4gA4 LYS 24 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 1x4gA4 LYS 24 HE3 -0.05 0.02 -0.04 -0.04 2.99 2.87 1x4gA4 ASN 25 H -0.11 0.08 -0.26 -0.55 8.53 7.69 1x4gA4 ASN 25 HA 0.02 0.10 0.68 -0.75 4.76 4.80 1x4gA4 ASN 25 HB2 -0.02 -0.05 0.01 -0.04 2.88 2.78 1x4gA4 ASN 25 HB3 -0.07 -0.03 0.11 -0.04 2.79 2.75 1x4gA4 ASN 25 HD21 -0.11 0.02 0.08 -0.04 7.03 6.98 1x4gA4 ASN 25 HD22 0.07 0.17 -0.06 -0.04 7.74 7.88 1x4gA4 CYS 26 H 0.11 0.23 0.04 -0.55 8.50 8.33 1x4gA4 CYS 26 HA 0.36 0.21 0.86 -0.75 4.58 5.25 1x4gA4 CYS 26 HB2 0.24 0.06 0.04 -0.04 2.97 3.27 1x4gA4 CYS 26 HB3 0.31 -0.04 -0.10 -0.04 2.97 3.10 1x4gA4 THR 27 H 0.69 0.34 0.12 -0.55 8.28 8.88 1x4gA4 THR 27 HA 0.22 0.11 0.98 -0.75 4.39 4.95 1x4gA4 THR 27 HB 0.30 0.15 -0.09 -0.04 4.32 4.64 1x4gA4 THR 27 HG23 0.14 -0.06 -0.15 -0.04 1.22 1.12 1x4gA4 VAL 28 H 0.16 0.29 0.19 -0.55 8.24 8.33 1x4gA4 VAL 28 HA -0.14 0.39 1.09 -0.75 4.13 4.72 1x4gA4 VAL 28 HB -0.08 0.06 0.24 -0.04 2.12 2.30 1x4gA4 VAL 28 HG13 -0.27 -0.01 -0.20 -0.04 0.97 0.45 1x4gA4 VAL 28 HG23 -0.24 0.01 -0.15 -0.04 0.95 0.53 1x4gA4 TYR 29 H 0.16 0.62 0.20 -0.55 8.29 8.73 1x4gA4 TYR 29 HA 0.08 0.16 0.90 -0.75 4.56 4.95 1x4gA4 TYR 29 HB2 0.24 -0.08 -0.01 -0.04 3.06 3.16 1x4gA4 TYR 29 HB3 0.16 -0.09 0.05 -0.04 2.98 3.07 1x4gA4 TYR 29 HD2 -0.10 -0.01 -0.14 -0.04 7.15 6.86 1x4gA4 TYR 29 HE2 -0.43 0.00 -0.11 -0.04 6.85 6.28 1x4gA4 CYS 30 H -0.30 0.63 0.36 -0.55 8.50 8.64 1x4gA4 CYS 30 HA -0.10 0.38 0.89 -0.75 4.58 4.99 1x4gA4 CYS 30 HB2 0.15 0.02 -0.10 -0.04 2.97 3.01 1x4gA4 CYS 30 HB3 -0.03 -0.12 0.09 -0.04 2.97 2.88 1x4gA4 GLY 31 H -0.09 0.58 0.39 -0.55 8.43 8.76 1x4gA4 GLY 31 HA2 -0.08 0.13 1.15 -0.51 4.01 4.69 1x4gA4 GLY 31 HA3 0.12 0.09 0.37 -0.51 4.01 4.08 1x4gA4 GLY 32 H -0.01 0.40 0.09 -0.55 8.43 8.36 1x4gA4 GLY 32 HA2 0.03 0.08 0.38 -0.51 4.01 3.98 1x4gA4 GLY 32 HA3 0.01 0.21 0.44 -0.51 4.01 4.16 1x4gA4 ILE 33 H -0.05 0.03 -0.13 -0.55 8.25 7.55 1x4gA4 ILE 33 HA -0.31 0.09 0.31 -0.75 4.18 3.51 1x4gA4 ILE 33 HB -0.09 -0.05 -0.19 -0.04 1.89 1.53 1x4gA4 ILE 33 HG12 -0.02 0.11 -0.14 -0.04 1.49 1.39 1x4gA4 ILE 33 HG13 -0.03 -0.00 -0.13 -0.04 1.21 1.01 1x4gA4 ILE 33 HG23 -0.13 0.05 -0.43 -0.04 0.93 0.38 1x4gA4 ILE 33 HD13 -0.05 -0.02 -0.14 -0.04 0.88 0.63 1x4gA4 ALA 34 H -0.43 -0.06 0.15 -0.55 8.40 7.51 1x4gA4 ALA 34 HA -0.10 0.14 0.73 -0.75 4.34 4.35 1x4gA4 ALA 34 HB3 -0.11 0.06 -0.03 -0.04 1.41 1.30 1x4gA4 SER 35 H -0.30 0.07 0.15 -0.55 8.46 7.84 1x4gA4 SER 35 HA -0.05 0.28 0.91 -0.75 4.49 4.88 1x4gA4 SER 35 HB2 -0.01 0.01 0.06 -0.04 3.95 3.97 1x4gA4 SER 35 HB3 0.04 0.04 0.14 -0.04 3.93 4.10 1x4gA4 GLY 36 H -0.11 -0.01 -0.32 -0.55 8.43 7.43 1x4gA4 GLY 36 HA2 -0.02 0.18 0.42 -0.51 4.01 4.07 1x4gA4 GLY 36 HA3 -0.01 0.08 0.31 -0.51 4.01 3.89 1x4gA4 LEU 37 H -0.06 0.22 -0.09 -0.55 8.37 7.88 1x4gA4 LEU 37 HA -0.05 0.13 0.72 -0.75 4.35 4.39 1x4gA4 LEU 37 HB2 -0.08 0.01 -0.17 -0.04 1.64 1.35 1x4gA4 LEU 37 HB3 -0.08 0.01 -0.11 -0.04 1.64 1.42 1x4gA4 LEU 37 HG -0.08 0.03 -0.25 -0.04 1.64 1.30 1x4gA4 LEU 37 HD13 -0.10 0.01 -0.26 -0.04 0.93 0.53 1x4gA4 LEU 37 HD23 -0.04 0.01 -0.12 -0.04 0.89 0.69 1x4gA4 THR 38 H -0.03 0.24 0.12 -0.55 8.28 8.06 1x4gA4 THR 38 HA -0.04 0.19 0.69 -0.75 4.39 4.47 1x4gA4 THR 38 HB -0.02 -0.10 -0.02 -0.04 4.32 4.14 1x4gA4 THR 38 HG23 -0.03 0.06 -0.19 -0.04 1.22 1.02 1x4gA4 ASP 39 H -0.03 0.28 0.13 -0.55 8.40 8.23 1x4gA4 ASP 39 HA 0.01 0.05 0.32 -0.75 4.63 4.25 1x4gA4 ASP 39 HB2 0.00 0.09 0.04 -0.04 2.71 2.80 1x4gA4 ASP 39 HB3 -0.02 0.06 0.16 -0.04 2.70 2.86 1x4gA4 GLN 40 H -0.01 0.11 -0.20 -0.55 8.47 7.83 1x4gA4 GLN 40 HA 0.00 0.10 0.33 -0.75 4.36 4.04 1x4gA4 GLN 40 HB2 -0.01 0.02 0.07 -0.04 2.15 2.19 1x4gA4 GLN 40 HB3 -0.01 0.00 -0.03 -0.04 2.02 1.94 1x4gA4 GLN 40 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.28 1x4gA4 GLN 40 HG3 -0.00 0.00 0.04 -0.04 2.39 2.39 1x4gA4 GLN 40 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1x4gA4 GLN 40 HE22 -0.01 0.03 -0.02 -0.04 7.69 7.66 1x4gA4 LEU 41 H -0.01 0.15 -0.42 -0.55 8.37 7.55 1x4gA4 LEU 41 HA -0.02 0.08 0.40 -0.75 4.35 4.05 1x4gA4 LEU 41 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.68 1x4gA4 LEU 41 HB3 -0.02 -0.05 0.21 -0.04 1.64 1.74 1x4gA4 LEU 41 HG -0.03 0.00 0.02 -0.04 1.64 1.59 1x4gA4 LEU 41 HD13 -0.02 -0.04 0.07 -0.04 0.93 0.89 1x4gA4 LEU 41 HD23 -0.06 -0.03 -0.22 -0.04 0.89 0.54 1x4gA4 MET 42 H 0.00 0.35 0.00 -0.55 8.47 8.28 1x4gA4 MET 42 HA -0.07 0.04 0.36 -0.75 4.52 4.09 1x4gA4 MET 42 HB2 0.09 0.04 0.05 -0.04 2.15 2.29 1x4gA4 MET 42 HB3 0.29 0.05 -0.04 -0.04 2.03 2.28 1x4gA4 MET 42 HG2 0.02 -0.07 -0.02 -0.04 2.63 2.52 1x4gA4 MET 42 HG3 0.08 -0.03 -0.09 -0.04 2.56 2.48 1x4gA4 MET 42 HE3 -0.09 -0.01 -0.13 -0.04 2.10 1.84 1x4gA4 ARG 43 H 0.04 0.50 -0.37 -0.55 8.46 8.07 1x4gA4 ARG 43 HA 0.10 0.06 0.41 -0.75 4.34 4.16 1x4gA4 ARG 43 HB2 0.03 -0.05 -0.02 -0.04 1.90 1.83 1x4gA4 ARG 43 HB3 0.02 0.02 0.09 -0.04 1.80 1.89 1x4gA4 ARG 43 HG2 0.02 0.04 -0.21 -0.04 1.67 1.47 1x4gA4 ARG 43 HG3 0.03 0.00 0.01 -0.04 1.67 1.67 1x4gA4 ARG 43 HD2 0.01 -0.05 -0.09 -0.04 3.22 3.06 1x4gA4 ARG 43 HD3 0.01 -0.02 -0.06 -0.04 3.22 3.11 1x4gA4 GLN 44 H 0.01 0.57 -0.10 -0.55 8.47 8.40 1x4gA4 GLN 44 HA 0.01 0.06 0.56 -0.75 4.36 4.25 1x4gA4 GLN 44 HB2 -0.01 0.18 0.18 -0.04 2.15 2.46 1x4gA4 GLN 44 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 1x4gA4 GLN 44 HG2 -0.02 -0.01 -0.01 -0.04 2.40 2.33 1x4gA4 GLN 44 HG3 -0.00 -0.01 0.08 -0.04 2.39 2.42 1x4gA4 GLN 44 HE21 -0.02 0.01 -0.02 -0.04 6.97 6.90 1x4gA4 GLN 44 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.58 1x4gA4 THR 45 H -0.06 0.65 0.00 -0.55 8.28 8.32 1x4gA4 THR 45 HA -0.06 0.06 0.45 -0.75 4.39 4.08 1x4gA4 THR 45 HB -0.37 0.01 0.10 -0.04 4.32 4.02 1x4gA4 THR 45 HG23 -0.43 -0.01 -0.12 -0.04 1.22 0.62 1x4gA4 PHE 46 H 0.03 0.41 -0.23 -0.55 8.34 8.00 1x4gA4 PHE 46 HA 0.48 0.05 0.59 -0.75 4.62 5.00 1x4gA4 PHE 46 HB2 0.07 0.16 0.02 -0.04 3.15 3.36 1x4gA4 PHE 46 HB3 0.27 -0.03 -0.10 -0.04 3.06 3.17 1x4gA4 PHE 46 HD2 0.12 0.06 -0.04 -0.04 7.28 7.37 1x4gA4 PHE 46 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.09 1x4gA4 PHE 46 HZ -0.04 -0.02 -0.18 -0.04 7.32 7.04 1x4gA4 SER 47 H 0.14 0.04 -0.59 -0.55 8.46 7.51 1x4gA4 SER 47 HA 0.10 -0.05 0.36 -0.75 4.49 4.15 1x4gA4 SER 47 HB2 0.05 -0.03 0.19 -0.04 3.95 4.12 1x4gA4 SER 47 HB3 0.04 0.17 0.23 -0.04 3.93 4.33 1x4gA4 PRO 48 HA 0.02 0.03 0.41 -0.51 4.44 4.39 1x4gA4 PRO 48 HB2 -0.16 0.01 -0.06 -0.04 2.28 2.03 1x4gA4 PRO 48 HB3 -0.06 -0.02 0.05 -0.04 2.02 1.95 1x4gA4 PRO 48 HG2 -0.21 0.01 0.04 -0.04 2.03 1.82 1x4gA4 PRO 48 HG3 -0.11 0.02 0.05 -0.04 2.03 1.94 1x4gA4 PRO 48 HD2 0.07 0.06 -0.60 -0.04 3.68 3.17 1x4gA4 PRO 48 HD3 0.00 0.12 0.08 -0.04 3.65 3.81 1x4gA4 PHE 49 H 0.10 0.19 -0.18 -0.55 8.34 7.90 1x4gA4 PHE 49 HA 0.09 -0.05 0.29 -0.75 4.62 4.18 1x4gA4 PHE 49 HB2 0.37 0.07 0.14 -0.04 3.15 3.68 1x4gA4 PHE 49 HB3 0.26 -0.07 -0.02 -0.04 3.06 3.18 1x4gA4 PHE 49 HD2 0.10 0.09 0.01 -0.04 7.28 7.44 1x4gA4 PHE 49 HE2 0.00 -0.00 -0.01 -0.04 7.38 7.33 1x4gA4 PHE 49 HZ 0.02 -0.03 0.01 -0.04 7.32 7.27 1x4gA4 GLY 50 H 0.32 0.47 -0.94 -0.55 8.43 7.73 1x4gA4 GLY 50 HA2 0.20 -0.00 0.28 -0.51 4.01 3.98 1x4gA4 GLY 50 HA3 0.37 -0.06 0.56 -0.51 4.01 4.37 1x4gA4 GLN 51 H 0.21 0.00 0.15 -0.55 8.47 8.29 1x4gA4 GLN 51 HA 0.06 0.18 0.63 -0.75 4.36 4.47 1x4gA4 GLN 51 HB2 0.10 -0.03 0.15 -0.04 2.15 2.33 1x4gA4 GLN 51 HB3 0.07 -0.07 -0.00 -0.04 2.02 1.98 1x4gA4 GLN 51 HG2 0.02 0.08 0.09 -0.04 2.40 2.55 1x4gA4 GLN 51 HG3 0.05 0.05 0.07 -0.04 2.39 2.51 1x4gA4 GLN 51 HE21 0.06 0.00 0.03 -0.04 6.97 7.02 1x4gA4 GLN 51 HE22 0.04 -0.01 0.02 -0.04 7.69 7.70 1x4gA4 ILE 52 H -0.05 0.19 0.18 -0.55 8.25 8.02 1x4gA4 ILE 52 HA -0.46 0.16 0.90 -0.75 4.18 4.03 1x4gA4 ILE 52 HB -0.12 -0.01 -0.08 -0.04 1.89 1.65 1x4gA4 ILE 52 HG12 -0.62 -0.01 -0.26 -0.04 1.49 0.56 1x4gA4 ILE 52 HG13 -0.21 0.08 -0.48 -0.04 1.21 0.55 1x4gA4 ILE 52 HG23 -0.27 -0.03 -0.10 -0.04 0.93 0.49 1x4gA4 ILE 52 HD13 0.05 0.02 -0.17 -0.04 0.88 0.75 1x4gA4 MET 53 H -0.17 0.52 0.32 -0.55 8.47 8.59 1x4gA4 MET 53 HA -0.03 0.18 0.92 -0.75 4.52 4.83 1x4gA4 MET 53 HB2 -0.02 0.18 0.05 -0.04 2.15 2.31 1x4gA4 MET 53 HB3 -0.01 -0.03 -0.03 -0.04 2.03 1.92 1x4gA4 MET 53 HG2 0.00 -0.11 -0.29 -0.04 2.63 2.20 1x4gA4 MET 53 HG3 0.02 0.05 -0.20 -0.04 2.56 2.40 1x4gA4 MET 53 HE3 0.01 0.02 -0.03 -0.04 2.10 2.07 1x4gA4 GLU 54 H -0.07 0.20 0.27 -0.55 8.60 8.45 1x4gA4 GLU 54 HA -0.01 0.14 0.57 -0.75 4.29 4.24 1x4gA4 GLU 54 HB2 0.00 0.15 -0.18 -0.04 2.09 2.02 1x4gA4 GLU 54 HB3 0.01 -0.07 -0.06 -0.04 1.99 1.83 1x4gA4 GLU 54 HG2 0.04 -0.03 -0.21 -0.04 2.34 2.10 1x4gA4 GLU 54 HG3 0.02 0.00 0.11 -0.04 2.34 2.43 1x4gA4 ILE 55 H 0.02 0.25 0.16 -0.55 8.25 8.13 1x4gA4 ILE 55 HA 0.07 0.34 0.93 -0.75 4.18 4.76 1x4gA4 ILE 55 HB 0.03 -0.04 0.04 -0.04 1.89 1.88 1x4gA4 ILE 55 HG12 0.02 0.11 -0.06 -0.04 1.49 1.53 1x4gA4 ILE 55 HG13 -0.01 -0.12 -0.61 -0.04 1.21 0.43 1x4gA4 ILE 55 HG23 0.08 -0.04 -0.06 -0.04 0.93 0.87 1x4gA4 ILE 55 HD13 0.05 0.01 -0.19 -0.04 0.88 0.72 1x4gA4 ARG 56 H 0.17 0.53 0.21 -0.55 8.46 8.83 1x4gA4 ARG 56 HA 0.08 0.17 0.93 -0.75 4.34 4.77 1x4gA4 ARG 56 HB2 0.32 -0.03 -0.09 -0.04 1.90 2.06 1x4gA4 ARG 56 HB3 0.61 -0.02 0.08 -0.04 1.80 2.42 1x4gA4 ARG 56 HG2 0.14 0.06 0.00 -0.04 1.67 1.83 1x4gA4 ARG 56 HG3 0.39 0.01 -0.05 -0.04 1.67 1.98 1x4gA4 ARG 56 HD2 -0.06 0.01 -0.05 -0.04 3.22 3.08 1x4gA4 ARG 56 HD3 -0.05 -0.00 -0.23 -0.04 3.22 2.89 1x4gA4 VAL 57 H -0.03 0.19 0.10 -0.55 8.24 7.94 1x4gA4 VAL 57 HA -0.01 0.15 0.89 -0.75 4.13 4.40 1x4gA4 VAL 57 HB -0.06 0.01 -0.20 -0.04 2.12 1.83 1x4gA4 VAL 57 HG13 -0.01 -0.03 -0.35 -0.04 0.97 0.54 1x4gA4 VAL 57 HG23 -0.10 -0.02 0.01 -0.04 0.95 0.80 1x4gA4 PHE 58 H -0.10 0.69 0.36 -0.55 8.34 8.74 1x4gA4 PHE 58 HA -0.21 0.23 1.02 -0.75 4.62 4.90 1x4gA4 PHE 58 HB2 -1.38 0.22 0.22 -0.04 3.15 2.17 1x4gA4 PHE 58 HB3 -0.55 -0.19 0.21 -0.04 3.06 2.49 1x4gA4 PHE 58 HD2 -0.20 0.00 -0.20 -0.04 7.28 6.84 1x4gA4 PHE 58 HE2 0.14 -0.01 -0.09 -0.04 7.38 7.38 1x4gA4 PHE 58 HZ 0.15 0.01 -0.06 -0.04 7.32 7.38 1x4gA4 PRO 59 HA -0.07 0.08 0.43 -0.51 4.44 4.36 1x4gA4 PRO 59 HB2 -0.06 0.11 0.08 -0.04 2.28 2.37 1x4gA4 PRO 59 HB3 -0.07 -0.01 0.11 -0.04 2.02 2.00 1x4gA4 PRO 59 HG2 -0.09 0.05 0.02 -0.04 2.03 1.97 1x4gA4 PRO 59 HG3 -0.09 0.07 0.05 -0.04 2.03 2.01 1x4gA4 PRO 59 HD2 -0.22 0.16 0.23 -0.04 3.68 3.81 1x4gA4 PRO 59 HD3 -0.15 0.08 -0.32 -0.04 3.65 3.22 1x4gA4 GLU 60 H -0.03 -0.03 -0.49 -0.55 8.60 7.50 1x4gA4 GLU 60 HA -0.00 0.23 0.75 -0.75 4.29 4.52 1x4gA4 GLU 60 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 1x4gA4 GLU 60 HB3 -0.01 -0.02 0.03 -0.04 1.99 1.95 1x4gA4 GLU 60 HG2 0.12 -0.16 -0.02 -0.04 2.34 2.24 1x4gA4 GLU 60 HG3 0.11 0.06 -0.16 -0.04 2.34 2.30 1x4gA4 LYS 61 H 0.03 -0.01 -0.09 -0.55 8.42 7.79 1x4gA4 LYS 61 HA 0.09 0.23 0.85 -0.75 4.32 4.74 1x4gA4 LYS 61 HB2 -0.03 -0.05 0.08 -0.04 1.87 1.83 1x4gA4 LYS 61 HB3 0.32 0.04 0.00 -0.04 1.79 2.12 1x4gA4 LYS 61 HG2 0.22 -0.12 -0.12 -0.04 1.46 1.40 1x4gA4 LYS 61 HG3 0.27 0.01 -0.04 -0.04 1.46 1.66 1x4gA4 LYS 61 HD2 0.13 0.06 0.03 -0.04 1.69 1.87 1x4gA4 LYS 61 HD3 0.12 0.03 -0.16 -0.04 1.68 1.62 1x4gA4 LYS 61 HE2 0.09 0.02 -0.03 -0.04 2.99 3.03 1x4gA4 LYS 61 HE3 0.14 -0.03 -0.04 -0.04 2.99 3.02 1x4gA4 GLY 62 H -0.04 0.36 0.23 -0.55 8.43 8.44 1x4gA4 GLY 62 HA2 -0.04 0.09 0.44 -0.51 4.01 4.00 1x4gA4 GLY 62 HA3 0.03 0.15 0.74 -0.51 4.01 4.41 1x4gA4 TYR 63 H -0.20 0.29 0.30 -0.55 8.29 8.12 1x4gA4 TYR 63 HA -0.21 0.11 0.77 -0.75 4.56 4.48 1x4gA4 TYR 63 HB2 -0.64 0.04 0.10 -0.04 3.06 2.51 1x4gA4 TYR 63 HB3 -0.10 0.12 -0.33 -0.04 2.98 2.63 1x4gA4 TYR 63 HD2 -0.44 0.07 -0.31 -0.04 7.15 6.42 1x4gA4 TYR 63 HE2 -0.53 -0.00 -0.12 -0.04 6.85 6.16 1x4gA4 SER 64 H -0.28 0.77 0.43 -0.55 8.46 8.83 1x4gA4 SER 64 HA -0.04 0.25 0.98 -0.75 4.49 4.93 1x4gA4 SER 64 HB2 -0.05 -0.09 -0.17 -0.04 3.95 3.59 1x4gA4 SER 64 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 1x4gA4 PHE 65 H 0.20 0.56 0.40 -0.55 8.34 8.95 1x4gA4 PHE 65 HA 0.06 0.24 1.09 -0.75 4.62 5.26 1x4gA4 PHE 65 HB2 0.18 -0.02 0.12 -0.04 3.15 3.39 1x4gA4 PHE 65 HB3 0.10 -0.01 -0.04 -0.04 3.06 3.07 1x4gA4 PHE 65 HD2 0.20 -0.01 -0.05 -0.04 7.28 7.37 1x4gA4 PHE 65 HE2 0.14 -0.03 -0.07 -0.04 7.38 7.38 1x4gA4 PHE 65 HZ 0.01 0.06 -0.06 -0.04 7.32 7.29 1x4gA4 VAL 66 H 0.26 0.26 0.18 -0.55 8.24 8.40 1x4gA4 VAL 66 HA -0.01 0.25 0.83 -0.75 4.13 4.45 1x4gA4 VAL 66 HB -0.24 0.06 0.11 -0.04 2.12 2.01 1x4gA4 VAL 66 HG13 -0.66 -0.01 -0.22 -0.04 0.97 0.05 1x4gA4 VAL 66 HG23 0.14 0.02 -0.18 -0.04 0.95 0.89 1x4gA4 ARG 67 H -0.03 0.39 0.23 -0.55 8.46 8.49 1x4gA4 ARG 67 HA 0.11 0.16 1.01 -0.75 4.34 4.87 1x4gA4 ARG 67 HB2 0.00 -0.08 0.17 -0.04 1.90 1.95 1x4gA4 ARG 67 HB3 0.04 0.13 0.02 -0.04 1.80 1.95 1x4gA4 ARG 67 HG2 0.02 0.02 -0.04 -0.04 1.67 1.63 1x4gA4 ARG 67 HG3 0.07 0.10 0.05 -0.04 1.67 1.85 1x4gA4 ARG 67 HD2 0.02 -0.09 -0.20 -0.04 3.22 2.91 1x4gA4 ARG 67 HD3 0.02 -0.03 -0.10 -0.04 3.22 3.06 1x4gA4 PHE 68 H 0.31 0.29 0.15 -0.55 8.34 8.54 1x4gA4 PHE 68 HA 0.01 0.13 0.80 -0.75 4.62 4.81 1x4gA4 PHE 68 HB2 0.03 0.08 0.08 -0.04 3.15 3.30 1x4gA4 PHE 68 HB3 0.04 -0.18 0.10 -0.04 3.06 2.98 1x4gA4 PHE 68 HD2 -0.06 0.01 -0.12 -0.04 7.28 7.07 1x4gA4 PHE 68 HE2 -0.33 0.04 -0.31 -0.04 7.38 6.74 1x4gA4 PHE 68 HZ -0.26 -0.00 -0.19 -0.04 7.32 6.83 1x4gA4 SER 69 H 0.17 0.26 0.11 -0.55 8.46 8.46 1x4gA4 SER 69 HA 0.09 0.13 0.45 -0.75 4.49 4.41 1x4gA4 SER 69 HB2 0.07 0.02 0.09 -0.04 3.95 4.09 1x4gA4 SER 69 HB3 0.07 0.03 0.01 -0.04 3.93 3.99 1x4gA4 THR 70 H 0.23 0.04 -0.24 -0.55 8.28 7.77 1x4gA4 THR 70 HA 0.13 0.30 0.81 -0.75 4.39 4.89 1x4gA4 THR 70 HB 0.14 -0.13 0.15 -0.04 4.32 4.43 1x4gA4 THR 70 HG23 0.11 0.05 -0.23 -0.04 1.22 1.10 1x4gA4 HIS 71 H 0.19 0.19 0.16 -0.55 8.41 8.41 1x4gA4 HIS 71 HA 0.18 0.18 0.57 -0.75 4.63 4.81 1x4gA4 HIS 71 HB2 -0.01 0.19 0.15 -0.04 3.26 3.56 1x4gA4 HIS 71 HB3 0.01 -0.06 0.08 -0.04 3.20 3.20 1x4gA4 HIS 71 HD2 -0.12 -0.11 -0.05 -0.04 6.97 6.65 1x4gA4 HIS 71 HE1 -1.63 0.08 -0.13 -0.04 7.75 6.02 1x4gA4 GLU 72 H 0.17 0.06 0.01 -0.55 8.60 8.30 1x4gA4 GLU 72 HA 0.18 0.13 0.39 -0.75 4.29 4.23 1x4gA4 GLU 72 HB2 0.16 -0.08 0.14 -0.04 2.09 2.28 1x4gA4 GLU 72 HB3 0.19 0.09 -0.02 -0.04 1.99 2.20 1x4gA4 GLU 72 HG2 0.19 0.06 0.02 -0.04 2.34 2.57 1x4gA4 GLU 72 HG3 0.31 0.02 0.03 -0.04 2.34 2.66 1x4gA4 SER 73 H 0.12 0.05 -0.14 -0.55 8.46 7.95 1x4gA4 SER 73 HA 0.21 0.17 0.36 -0.75 4.49 4.48 1x4gA4 SER 73 HB2 0.15 -0.11 0.06 -0.04 3.95 4.01 1x4gA4 SER 73 HB3 0.06 0.12 -0.09 -0.04 3.93 3.99 1x4gA4 ALA 74 H -0.27 0.18 -0.46 -0.55 8.40 7.30 1x4gA4 ALA 74 HA -1.42 0.03 0.31 -0.75 4.34 2.50 1x4gA4 ALA 74 HB3 -0.19 0.07 -0.01 -0.04 1.41 1.24 1x4gA4 ALA 75 H -0.22 0.59 -0.12 -0.55 8.40 8.10 1x4gA4 ALA 75 HA -0.39 -0.01 0.38 -0.75 4.34 3.56 1x4gA4 ALA 75 HB3 -0.33 0.02 0.10 -0.04 1.41 1.16 1x4gA4 HIS 76 H -0.11 0.46 -0.49 -0.55 8.41 7.73 1x4gA4 HIS 76 HA 0.13 -0.01 0.50 -0.75 4.63 4.50 1x4gA4 HIS 76 HB2 0.00 0.25 0.24 -0.04 3.26 3.71 1x4gA4 HIS 76 HB3 0.14 -0.01 0.01 -0.04 3.20 3.30 1x4gA4 HIS 76 HD2 0.07 -0.10 -0.29 -0.04 6.97 6.61 1x4gA4 HIS 76 HE1 -0.38 -0.04 -0.02 -0.04 7.75 7.26 1x4gA4 ALA 77 H -0.29 0.56 0.02 -0.55 8.40 8.14 1x4gA4 ALA 77 HA -1.58 0.04 0.47 -0.75 4.34 2.52 1x4gA4 ALA 77 HB3 -0.34 0.02 0.04 -0.04 1.41 1.10 1x4gA4 ILE 78 H -0.38 0.52 -0.25 -0.55 8.25 7.58 1x4gA4 ILE 78 HA -0.27 -0.01 0.35 -0.75 4.18 3.50 1x4gA4 ILE 78 HB -0.45 0.00 0.10 -0.04 1.89 1.50 1x4gA4 ILE 78 HG12 -0.49 -0.11 -0.15 -0.04 1.49 0.70 1x4gA4 ILE 78 HG13 -0.58 0.10 -0.01 -0.04 1.21 0.68 1x4gA4 ILE 78 HG23 -0.34 -0.02 -0.24 -0.04 0.93 0.29 1x4gA4 ILE 78 HD13 -1.49 0.00 -0.20 -0.04 0.88 -0.85 1x4gA4 VAL 79 H -0.14 0.46 -0.06 -0.55 8.24 7.95 1x4gA4 VAL 79 HA -0.03 -0.02 0.35 -0.75 4.13 3.68 1x4gA4 VAL 79 HB 0.08 -0.01 0.08 -0.04 2.12 2.23 1x4gA4 VAL 79 HG13 0.07 -0.03 -0.12 -0.04 0.97 0.84 1x4gA4 VAL 79 HG23 0.13 -0.06 0.10 -0.04 0.95 1.08 1x4gA4 SER 80 H -0.08 0.16 -0.81 -0.55 8.46 7.18 1x4gA4 SER 80 HA 0.05 0.13 0.68 -0.75 4.49 4.59 1x4gA4 SER 80 HB2 0.10 0.22 0.15 -0.04 3.95 4.38 1x4gA4 SER 80 HB3 0.25 -0.04 0.04 -0.04 3.93 4.14 1x4gA4 VAL 81 H -0.22 0.49 0.17 -0.55 8.24 8.13 1x4gA4 VAL 81 HA -0.01 -0.09 0.32 -0.75 4.13 3.60 1x4gA4 VAL 81 HB -0.12 0.10 0.04 -0.04 2.12 2.11 1x4gA4 VAL 81 HG13 -0.06 -0.06 -0.07 -0.04 0.97 0.74 1x4gA4 VAL 81 HG23 -0.24 -0.07 0.06 -0.04 0.95 0.66 1x4gA4 ASN 82 H -0.10 0.47 -0.96 -0.55 8.53 7.40 1x4gA4 ASN 82 HA -0.14 -0.20 0.57 -0.75 4.76 4.24 1x4gA4 ASN 82 HB2 -0.15 -0.03 0.06 -0.04 2.88 2.72 1x4gA4 ASN 82 HB3 -0.06 0.07 0.13 -0.04 2.79 2.88 1x4gA4 ASN 82 HD21 -0.00 -0.06 -0.05 -0.04 7.03 6.88 1x4gA4 ASN 82 HD22 -0.18 -0.12 0.09 -0.04 7.74 7.49 1x4gA4 GLY 83 H -0.05 0.41 0.44 -0.55 8.43 8.68 1x4gA4 GLY 83 HA2 -0.01 -0.05 0.35 -0.51 4.01 3.79 1x4gA4 GLY 83 HA3 -0.00 0.25 0.95 -0.51 4.01 4.69 1x4gA4 THR 84 H -0.02 0.30 0.11 -0.55 8.28 8.12 1x4gA4 THR 84 HA 0.01 0.15 0.63 -0.75 4.39 4.42 1x4gA4 THR 84 HB 0.01 -0.12 0.07 -0.04 4.32 4.24 1x4gA4 THR 84 HG23 0.04 0.07 -0.18 -0.04 1.22 1.11 1x4gA4 THR 85 H 0.00 0.17 0.08 -0.55 8.28 7.98 1x4gA4 THR 85 HA 0.00 0.25 0.85 -0.75 4.39 4.74 1x4gA4 THR 85 HB -0.01 -0.03 0.11 -0.04 4.32 4.35 1x4gA4 THR 85 HG23 -0.02 -0.04 -0.38 -0.04 1.22 0.74 1x4gA4 ILE 86 H 0.01 0.57 0.17 -0.55 8.25 8.45 1x4gA4 ILE 86 HA -0.01 0.13 0.90 -0.75 4.18 4.45 1x4gA4 ILE 86 HB -0.01 0.02 0.07 -0.04 1.89 1.93 1x4gA4 ILE 86 HG12 -0.03 0.05 -0.08 -0.04 1.49 1.39 1x4gA4 ILE 86 HG13 -0.03 -0.03 -0.18 -0.04 1.21 0.93 1x4gA4 ILE 86 HG23 -0.03 -0.02 -0.11 -0.04 0.93 0.74 1x4gA4 ILE 86 HD13 -0.11 0.00 -0.07 -0.04 0.88 0.66 1x4gA4 GLU 87 H 0.00 0.21 0.15 -0.55 8.60 8.42 1x4gA4 GLU 87 HA 0.01 0.06 0.31 -0.75 4.29 3.92 1x4gA4 GLU 87 HB2 0.14 0.14 -0.08 -0.04 2.09 2.25 1x4gA4 GLU 87 HB3 0.11 0.02 0.17 -0.04 1.99 2.25 1x4gA4 GLU 87 HG2 0.01 -0.08 -0.09 -0.04 2.34 2.14 1x4gA4 GLU 87 HG3 0.02 0.07 -0.05 -0.04 2.34 2.33 1x4gA4 GLY 88 H -0.03 0.11 -0.37 -0.55 8.43 7.59 1x4gA4 GLY 88 HA2 -0.10 0.02 0.15 -0.51 4.01 3.57 1x4gA4 GLY 88 HA3 -0.18 0.08 0.33 -0.51 4.01 3.73 1x4gA4 HIS 89 H 0.02 0.27 -0.82 -0.55 8.41 7.34 1x4gA4 HIS 89 HA -0.01 0.17 0.84 -0.75 4.63 4.88 1x4gA4 HIS 89 HB2 -0.02 0.10 -0.08 -0.04 3.26 3.22 1x4gA4 HIS 89 HB3 -0.01 0.07 -0.34 -0.04 3.20 2.88 1x4gA4 HIS 89 HD2 0.00 0.06 -0.00 -0.04 6.97 6.99 1x4gA4 HIS 89 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 1x4gA4 VAL 90 H 0.07 0.17 0.06 -0.55 8.24 7.99 1x4gA4 VAL 90 HA 0.02 0.19 0.65 -0.75 4.13 4.24 1x4gA4 VAL 90 HB 0.02 -0.04 0.07 -0.04 2.12 2.13 1x4gA4 VAL 90 HG13 0.04 -0.02 0.11 -0.04 0.97 1.06 1x4gA4 VAL 90 HG23 0.01 0.06 -0.09 -0.04 0.95 0.89 1x4gA4 VAL 91 H -0.00 0.30 0.32 -0.55 8.24 8.31 1x4gA4 VAL 91 HA -0.02 0.10 0.49 -0.75 4.13 3.95 1x4gA4 VAL 91 HB -0.05 -0.08 -0.07 -0.04 2.12 1.88 1x4gA4 VAL 91 HG13 -0.02 -0.02 -0.11 -0.04 0.97 0.78 1x4gA4 VAL 91 HG23 -0.04 0.08 0.01 -0.04 0.95 0.95 1x4gA4 LYS 92 H -0.07 0.08 0.27 -0.55 8.42 8.15 1x4gA4 LYS 92 HA -0.23 0.15 1.02 -0.75 4.32 4.51 1x4gA4 LYS 92 HB2 0.03 0.19 0.24 -0.04 1.87 2.29 1x4gA4 LYS 92 HB3 -0.33 -0.05 0.02 -0.04 1.79 1.37 1x4gA4 LYS 92 HG2 -0.00 -0.03 -0.01 -0.04 1.46 1.38 1x4gA4 LYS 92 HG3 -0.00 0.11 -0.15 -0.04 1.46 1.37 1x4gA4 LYS 92 HD2 0.20 -0.03 -0.04 -0.04 1.69 1.78 1x4gA4 LYS 92 HD3 0.30 -0.05 -0.04 -0.04 1.68 1.85 1x4gA4 LYS 92 HE2 0.10 -0.05 -0.04 -0.04 2.99 2.96 1x4gA4 LYS 92 HE3 0.07 0.03 -0.08 -0.04 2.99 2.97 1x4gA4 CYS 93 H -0.35 0.19 0.07 -0.55 8.50 7.86 1x4gA4 CYS 93 HA -0.19 0.31 0.83 -0.75 4.58 4.77 1x4gA4 CYS 93 HB2 -0.19 0.04 -0.12 -0.04 2.97 2.66 1x4gA4 CYS 93 HB3 -0.27 -0.05 -0.04 -0.04 2.97 2.57 1x4gA4 TYR 94 H -0.03 0.38 0.35 -0.55 8.29 8.43 1x4gA4 TYR 94 HA -0.16 0.22 0.80 -0.75 4.56 4.67 1x4gA4 TYR 94 HB2 0.04 -0.03 -0.04 -0.04 3.06 2.99 1x4gA4 TYR 94 HB3 -0.01 -0.08 0.07 -0.04 2.98 2.92 1x4gA4 TYR 94 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.05 1x4gA4 TYR 94 HE2 0.02 0.00 -0.08 -0.04 6.85 6.76 1x4gA4 TRP 95 H 0.27 0.19 0.04 -0.55 7.97 7.93 1x4gA4 TRP 95 HA 0.07 0.35 0.81 -0.75 4.62 5.10 1x4gA4 TRP 95 HB2 0.03 -0.04 0.14 -0.04 3.23 3.32 1x4gA4 TRP 95 HB3 0.04 0.06 0.09 -0.04 3.23 3.38 1x4gA4 TRP 95 HD1 0.01 -0.05 0.00 -0.04 7.22 7.13 1x4gA4 TRP 95 HE1 -0.08 0.11 -0.03 -0.04 10.20 10.15 1x4gA4 TRP 95 HE3 0.01 -0.03 0.20 -0.04 7.59 7.73 1x4gA4 TRP 95 HZ2 -0.52 -0.10 -0.20 -0.04 7.44 6.58 1x4gA4 TRP 95 HZ3 -0.13 -0.23 0.10 -0.04 7.13 6.83 1x4gA4 TRP 95 HH2 -0.94 -0.02 0.03 -0.04 7.19 6.22 1x4gA4 GLY 96 H 0.31 0.14 -0.28 -0.55 8.43 8.05 1x4gA4 GLY 96 HA2 0.30 0.01 0.22 -0.51 4.01 4.03 1x4gA4 GLY 96 HA3 0.37 -0.05 0.11 -0.51 4.01 3.94 1x4gA4 LYS 97 H 0.11 0.16 0.14 -0.55 8.42 8.27 1x4gA4 LYS 97 HA 0.04 0.15 0.87 -0.75 4.32 4.63 1x4gA4 LYS 97 HB2 0.04 0.14 -0.06 -0.04 1.87 1.94 1x4gA4 LYS 97 HB3 0.01 0.02 -0.06 -0.04 1.79 1.71 1x4gA4 LYS 97 HG2 -0.00 -0.24 0.06 -0.04 1.46 1.24 1x4gA4 LYS 97 HG3 0.00 0.08 0.01 -0.04 1.46 1.51 1x4gA4 LYS 97 HD2 -0.01 0.05 -0.08 -0.04 1.69 1.60 1x4gA4 LYS 97 HD3 -0.02 -0.03 -0.22 -0.04 1.68 1.38 1x4gA4 LYS 97 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1x4gA4 LYS 97 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.87 1x4gA4 GLU 98 H -0.02 0.09 0.06 -0.55 8.60 8.19 1x4gA4 GLU 98 HA -0.06 0.19 0.66 -0.75 4.29 4.32 1x4gA4 GLU 98 HB2 -0.06 0.03 -0.03 -0.04 2.09 1.99 1x4gA4 GLU 98 HB3 -0.03 -0.08 0.13 -0.04 1.99 1.97 1x4gA4 GLU 98 HG2 -0.02 -0.06 -0.18 -0.04 2.34 2.04 1x4gA4 GLU 98 HG3 -0.03 0.11 -0.50 -0.04 2.34 1.88 1x4gA4 SER 99 H -0.02 0.04 0.07 -0.55 8.46 8.00 1x4gA4 SER 99 HA -0.02 0.03 0.37 -0.75 4.49 4.12 1x4gA4 SER 99 HB2 -0.02 0.05 -0.53 -0.04 3.95 3.40 1x4gA4 SER 99 HB3 -0.01 0.07 0.39 -0.04 3.93 4.33 1x4gA4 PRO 100 HA -0.01 0.09 0.28 -0.51 4.44 4.29 1x4gA4 PRO 100 HB2 -0.01 0.07 0.03 -0.04 2.28 2.33 1x4gA4 PRO 100 HB3 -0.01 0.02 0.06 -0.04 2.02 2.05 1x4gA4 PRO 100 HG2 -0.01 0.09 -0.04 -0.04 2.03 2.02 1x4gA4 PRO 100 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 1x4gA4 PRO 100 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 1x4gA4 PRO 100 HD3 -0.02 0.03 0.15 -0.04 3.65 3.77 1x4gA4 ASP 101 H -0.01 -0.01 -0.89 -0.55 8.40 6.94 1x4gA4 ASP 101 HA -0.01 0.01 0.27 -0.75 4.63 4.15 1x4gA4 ASP 101 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 1x4gA4 ASP 101 HB3 -0.01 0.08 -0.11 -0.04 2.70 2.62 1x4gA4 MET 102 H -0.01 0.16 -0.60 -0.55 8.47 7.47 1x4gA4 MET 102 HA -0.00 0.08 0.59 -0.75 4.52 4.43 1x4gA4 MET 102 HB2 -0.00 -0.09 -0.30 -0.04 2.15 1.71 1x4gA4 MET 102 HB3 0.00 0.01 0.12 -0.04 2.03 2.13 1x4gA4 MET 102 HG2 0.00 0.07 0.02 -0.04 2.63 2.68 1x4gA4 MET 102 HG3 -0.00 0.06 0.11 -0.04 2.56 2.69 1x4gA4 MET 102 HE3 -0.00 -0.00 -0.00 -0.04 2.10 2.05 1x4gA4 THR 103 H -0.00 0.16 0.00 -0.55 8.28 7.89 1x4gA4 THR 103 HA 0.00 0.05 0.32 -0.75 4.39 4.00 1x4gA4 THR 103 HB 0.00 -0.17 0.10 -0.04 4.32 4.22 1x4gA4 THR 103 HG23 -0.00 0.01 0.04 -0.04 1.22 1.23 1x4gA4 SER 104 H 0.01 0.02 0.13 -0.55 8.46 8.07 1x4gA4 SER 104 HA 0.02 0.21 0.51 -0.75 4.49 4.47 1x4gA4 SER 104 HB2 0.02 -0.11 0.15 -0.04 3.95 3.97 1x4gA4 SER 104 HB3 0.03 0.03 -0.08 -0.04 3.93 3.87 1x4gA4 GLY 105 H 0.01 -0.05 0.00 -0.55 8.43 7.85 1x4gA4 GLY 105 HA2 0.01 -0.06 0.33 -0.51 4.01 3.78 1x4gA4 GLY 105 HA3 0.01 0.05 0.22 -0.51 4.01 3.78 1x4gA4 PRO 106 HA 0.01 0.15 0.42 -0.51 4.44 4.51 1x4gA4 PRO 106 HB2 0.01 0.14 -0.03 -0.04 2.28 2.36 1x4gA4 PRO 106 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 1x4gA4 PRO 106 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 1x4gA4 PRO 106 HG3 0.02 0.04 0.03 -0.04 2.03 2.07 1x4gA4 PRO 106 HD2 0.01 0.03 0.16 -0.04 3.68 3.84 1x4gA4 PRO 106 HD3 0.02 0.06 0.01 -0.04 3.65 3.70 1x4gA4 SER 107 H 0.01 -0.02 -0.09 -0.55 8.46 7.82 1x4gA4 SER 107 HA 0.01 -0.08 0.31 -0.75 4.49 3.97 1x4gA4 SER 107 HB2 0.01 0.06 -0.39 -0.04 3.95 3.58 1x4gA4 SER 107 HB3 0.01 0.23 0.06 -0.04 3.93 4.18 1x4gA4 SER 108 H 0.01 0.00 0.12 -0.55 8.46 8.04 1x4gA4 SER 108 HA 0.01 0.26 0.85 -0.75 4.49 4.86 1x4gA4 SER 108 HB2 0.00 0.05 -0.01 -0.04 3.95 3.95 1x4gA4 SER 108 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 1x4gA4 GLY 109 H 0.00 -0.03 0.06 -0.55 8.43 7.91 1x4gA4 GLY 109 HA2 0.00 0.03 0.19 -0.51 4.01 3.72 1x4gA4 GLY 109 HA3 0.00 0.16 0.18 -0.51 4.01 3.84