============================================================================= 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. TYR 29 0.840 9.671 9.796 -3.179 -99.200 -91.000 TRP 34 1.040 2.590 3.793 0.499 -99.200 -91.000 TRP6 34 1.020 1.138 2.480 -0.818 -99.200 -91.000 PHE 38 1.000 -8.717 3.683 -6.975 -99.200 -91.000 TYR 40 0.840 -9.767 8.639 -0.477 -99.200 -91.000 PHE 45 1.000 7.885 5.398 -0.422 -99.200 -91.000 TYR 49 0.840 12.574 3.455 -2.000 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrcA19 GLY 50 HA2 -0.01 -0.07 0.13 -0.51 4.01 3.56 2yrcA19 GLY 50 HA3 -0.01 0.02 0.11 -0.51 4.01 3.62 2yrcA19 SER 51 H -0.01 0.13 0.05 -0.55 8.46 8.08 2yrcA19 SER 51 HA -0.01 0.06 0.33 -0.75 4.49 4.12 2yrcA19 SER 51 HB2 -0.01 0.02 0.14 -0.04 3.95 4.06 2yrcA19 SER 51 HB3 -0.01 -0.12 0.11 -0.04 3.93 3.87 2yrcA19 SER 52 H -0.01 -0.09 -0.18 -0.55 8.46 7.64 2yrcA19 SER 52 HA -0.01 0.26 0.92 -0.75 4.49 4.91 2yrcA19 SER 52 HB2 -0.01 -0.07 -0.04 -0.04 3.95 3.79 2yrcA19 SER 52 HB3 -0.01 0.02 -0.08 -0.04 3.93 3.82 2yrcA19 GLY 53 H -0.01 -0.01 -0.04 -0.55 8.43 7.82 2yrcA19 GLY 53 HA2 -0.01 0.05 0.24 -0.51 4.01 3.77 2yrcA19 GLY 53 HA3 -0.01 0.18 0.86 -0.51 4.01 4.53 2yrcA19 SER 54 H -0.01 0.24 0.10 -0.55 8.46 8.24 2yrcA19 SER 54 HA -0.01 0.21 0.93 -0.75 4.49 4.86 2yrcA19 SER 54 HB2 -0.01 -0.01 0.06 -0.04 3.95 3.96 2yrcA19 SER 54 HB3 -0.01 -0.01 -0.03 -0.04 3.93 3.84 2yrcA19 SER 55 H -0.02 0.25 -0.02 -0.55 8.46 8.13 2yrcA19 SER 55 HA -0.01 0.05 0.46 -0.75 4.49 4.24 2yrcA19 SER 55 HB2 -0.01 0.17 -0.18 -0.04 3.95 3.89 2yrcA19 SER 55 HB3 -0.01 -0.04 -0.09 -0.04 3.93 3.75 2yrcA19 GLY 56 H -0.01 0.21 0.05 -0.55 8.43 8.13 2yrcA19 GLY 56 HA2 -0.01 0.19 0.89 -0.51 4.01 4.57 2yrcA19 GLY 56 HA3 -0.01 -0.07 0.27 -0.51 4.01 3.70 2yrcA19 GLU 57 H -0.01 0.20 0.11 -0.55 8.60 8.35 2yrcA19 GLU 57 HA -0.01 0.21 0.85 -0.75 4.29 4.59 2yrcA19 GLU 57 HB2 -0.00 0.07 0.03 -0.04 2.09 2.14 2yrcA19 GLU 57 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.90 2yrcA19 GLU 57 HG2 -0.01 -0.04 0.14 -0.04 2.34 2.39 2yrcA19 GLU 57 HG3 -0.01 0.02 -0.17 -0.04 2.34 2.14 2yrcA19 PRO 58 HA -0.04 0.01 0.44 -0.51 4.44 4.34 2yrcA19 PRO 58 HB2 -0.01 -0.00 -0.07 -0.04 2.28 2.16 2yrcA19 PRO 58 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 2yrcA19 PRO 58 HG2 -0.00 0.03 0.12 -0.04 2.03 2.14 2yrcA19 PRO 58 HG3 -0.00 0.07 0.09 -0.04 2.03 2.15 2yrcA19 PRO 58 HD2 -0.01 0.09 0.24 -0.04 3.68 3.96 2yrcA19 PRO 58 HD3 -0.01 0.21 0.23 -0.04 3.65 4.05 2yrcA19 VAL 59 H -0.11 0.11 0.16 -0.55 8.24 7.85 2yrcA19 VAL 59 HA -0.10 0.12 0.41 -0.75 4.13 3.81 2yrcA19 VAL 59 HB -0.48 -0.12 0.21 -0.04 2.12 1.69 2yrcA19 VAL 59 HG13 -0.91 0.02 -0.19 -0.04 0.97 -0.15 2yrcA19 VAL 59 HG23 -0.33 0.03 0.04 -0.04 0.95 0.65 2yrcA19 LEU 60 H 0.01 0.33 0.23 -0.55 8.37 8.40 2yrcA19 LEU 60 HA 0.08 0.01 0.17 -0.75 4.35 3.86 2yrcA19 LEU 60 HB2 0.05 -0.02 0.07 -0.04 1.64 1.70 2yrcA19 LEU 60 HB3 0.05 0.06 -0.08 -0.04 1.64 1.62 2yrcA19 LEU 60 HG 0.02 0.22 0.07 -0.04 1.64 1.90 2yrcA19 LEU 60 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 2yrcA19 LEU 60 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.70 2yrcA19 CYS 61 H 0.18 0.31 0.01 -0.55 8.50 8.45 2yrcA19 CYS 61 HA 0.35 0.00 0.30 -0.75 4.58 4.49 2yrcA19 CYS 61 HB2 0.15 0.15 0.16 -0.04 2.97 3.39 2yrcA19 CYS 61 HB3 0.07 -0.20 0.10 -0.04 2.97 2.90 2yrcA19 SER 62 H 0.06 0.08 0.14 -0.55 8.46 8.19 2yrcA19 SER 62 HA 0.06 0.13 0.34 -0.75 4.49 4.27 2yrcA19 SER 62 HB2 0.01 0.03 0.16 -0.04 3.95 4.10 2yrcA19 SER 62 HB3 -0.03 -0.13 0.11 -0.04 3.93 3.83 2yrcA19 ARG 63 H -0.03 -0.01 -0.13 -0.55 8.46 7.74 2yrcA19 ARG 63 HA -0.01 0.02 0.35 -0.75 4.34 3.95 2yrcA19 ARG 63 HB2 -0.03 0.04 0.09 -0.04 1.90 1.95 2yrcA19 ARG 63 HB3 -0.01 -0.14 0.01 -0.04 1.80 1.61 2yrcA19 ARG 63 HG2 -0.01 -0.17 -0.03 -0.04 1.67 1.41 2yrcA19 ARG 63 HG3 -0.01 0.07 0.08 -0.04 1.67 1.76 2yrcA19 ARG 63 HD2 -0.02 0.07 0.00 -0.04 3.22 3.24 2yrcA19 ARG 63 HD3 -0.02 -0.06 -0.01 -0.04 3.22 3.10 2yrcA19 THR 64 H -0.00 0.08 0.21 -0.55 8.28 8.01 2yrcA19 THR 64 HA 0.00 0.23 0.48 -0.75 4.39 4.35 2yrcA19 THR 64 HB -0.00 0.05 0.01 -0.04 4.32 4.34 2yrcA19 THR 64 HG23 0.00 0.02 0.07 -0.04 1.22 1.28 2yrcA19 THR 65 H -0.01 0.01 -0.02 -0.55 8.28 7.71 2yrcA19 THR 65 HA -0.02 0.12 0.32 -0.75 4.39 4.06 2yrcA19 THR 65 HB -0.02 0.06 -0.01 -0.04 4.32 4.31 2yrcA19 THR 65 HG23 -0.01 0.00 0.03 -0.04 1.22 1.20 2yrcA19 CYS 66 H -0.01 -0.10 -0.57 -0.55 8.50 7.26 2yrcA19 CYS 66 HA -0.05 0.11 0.46 -0.75 4.58 4.34 2yrcA19 CYS 66 HB2 -0.01 -0.04 0.02 -0.04 2.97 2.90 2yrcA19 CYS 66 HB3 -0.00 0.03 0.06 -0.04 2.97 3.02 2yrcA19 ARG 67 H 0.01 0.49 -0.05 -0.55 8.46 8.36 2yrcA19 ARG 67 HA 0.04 0.14 0.23 -0.75 4.34 4.00 2yrcA19 ARG 67 HB2 -0.01 0.12 -0.29 -0.04 1.90 1.67 2yrcA19 ARG 67 HB3 0.01 -0.11 0.16 -0.04 1.80 1.82 2yrcA19 ARG 67 HG2 0.01 0.11 0.17 -0.04 1.67 1.91 2yrcA19 ARG 67 HG3 0.00 -0.06 0.05 -0.04 1.67 1.62 2yrcA19 ARG 67 HD2 0.03 0.09 -0.07 -0.04 3.22 3.23 2yrcA19 ARG 67 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.14 2yrcA19 ALA 68 H 0.04 -0.09 -0.36 -0.55 8.40 7.45 2yrcA19 ALA 68 HA -0.01 0.19 0.76 -0.75 4.34 4.53 2yrcA19 ALA 68 HB3 0.04 -0.03 0.01 -0.04 1.41 1.39 2yrcA19 VAL 69 H 0.04 0.16 0.14 -0.55 8.24 8.02 2yrcA19 VAL 69 HA 0.04 0.05 0.18 -0.75 4.13 3.65 2yrcA19 VAL 69 HB 0.02 0.03 0.07 -0.04 2.12 2.19 2yrcA19 VAL 69 HG13 0.04 0.00 0.01 -0.04 0.97 0.98 2yrcA19 VAL 69 HG23 0.01 0.03 -0.04 -0.04 0.95 0.90 2yrcA19 LEU 70 H -0.02 0.05 0.11 -0.55 8.37 7.97 2yrcA19 LEU 70 HA 0.11 0.00 0.40 -0.75 4.35 4.11 2yrcA19 LEU 70 HB2 -0.38 0.08 0.14 -0.04 1.64 1.43 2yrcA19 LEU 70 HB3 -0.14 -0.12 0.13 -0.04 1.64 1.47 2yrcA19 LEU 70 HG -0.04 0.04 -0.38 -0.04 1.64 1.21 2yrcA19 LEU 70 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 2yrcA19 LEU 70 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.53 2yrcA19 ASN 71 H 0.08 0.13 0.22 -0.55 8.53 8.42 2yrcA19 ASN 71 HA 0.04 0.26 0.82 -0.75 4.76 5.12 2yrcA19 ASN 71 HB2 0.03 -0.01 0.10 -0.04 2.88 2.96 2yrcA19 ASN 71 HB3 0.07 0.17 -0.05 -0.04 2.79 2.94 2yrcA19 ASN 71 HD21 0.16 0.26 -0.07 -0.04 7.03 7.34 2yrcA19 ASN 71 HD22 0.08 -0.17 0.02 -0.04 7.74 7.63 2yrcA19 PRO 72 HA 0.04 0.11 0.40 -0.51 4.44 4.48 2yrcA19 PRO 72 HB2 0.02 0.07 0.11 -0.04 2.28 2.44 2yrcA19 PRO 72 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 2yrcA19 PRO 72 HG2 0.02 0.04 0.01 -0.04 2.03 2.06 2yrcA19 PRO 72 HG3 0.02 0.07 0.07 -0.04 2.03 2.15 2yrcA19 PRO 72 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 2yrcA19 PRO 72 HD3 0.03 0.17 0.17 -0.04 3.65 3.97 2yrcA19 LEU 73 H 0.02 -0.13 -0.80 -0.55 8.37 6.92 2yrcA19 LEU 73 HA 0.01 0.21 0.77 -0.75 4.35 4.58 2yrcA19 LEU 73 HB2 -0.04 -0.10 0.03 -0.04 1.64 1.49 2yrcA19 LEU 73 HB3 -0.05 0.03 -0.01 -0.04 1.64 1.57 2yrcA19 LEU 73 HG -0.00 -0.04 -0.13 -0.04 1.64 1.43 2yrcA19 LEU 73 HD13 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2yrcA19 LEU 73 HD23 -0.01 0.02 0.00 -0.04 0.89 0.86 2yrcA19 CYS 74 H 0.03 -0.01 -0.04 -0.55 8.50 7.94 2yrcA19 CYS 74 HA 0.01 0.01 0.27 -0.75 4.58 4.12 2yrcA19 CYS 74 HB2 0.14 0.10 0.06 -0.04 2.97 3.22 2yrcA19 CYS 74 HB3 0.17 0.20 0.02 -0.04 2.97 3.32 2yrcA19 GLN 75 H 0.07 0.37 0.12 -0.55 8.47 8.48 2yrcA19 GLN 75 HA 0.07 0.24 0.84 -0.75 4.36 4.76 2yrcA19 GLN 75 HB2 0.05 0.09 0.04 -0.04 2.15 2.28 2yrcA19 GLN 75 HB3 0.05 -0.02 0.16 -0.04 2.02 2.17 2yrcA19 GLN 75 HG2 0.04 -0.13 0.04 -0.04 2.40 2.32 2yrcA19 GLN 75 HG3 0.07 0.04 -0.32 -0.04 2.39 2.14 2yrcA19 GLN 75 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 2yrcA19 GLN 75 HE22 0.01 0.02 -0.03 -0.04 7.69 7.66 2yrcA19 VAL 76 H 0.13 0.35 0.05 -0.55 8.24 8.23 2yrcA19 VAL 76 HA 0.22 0.32 1.13 -0.75 4.13 5.04 2yrcA19 VAL 76 HB 0.19 -0.04 -0.09 -0.04 2.12 2.14 2yrcA19 VAL 76 HG13 0.24 0.02 0.02 -0.04 0.97 1.21 2yrcA19 VAL 76 HG23 0.40 0.03 -0.20 -0.04 0.95 1.14 2yrcA19 ASP 77 H 0.22 0.63 0.12 -0.55 8.40 8.83 2yrcA19 ASP 77 HA 0.17 0.23 0.96 -0.75 4.63 5.24 2yrcA19 ASP 77 HB2 0.10 0.09 -0.04 -0.04 2.71 2.82 2yrcA19 ASP 77 HB3 0.11 -0.12 0.21 -0.04 2.70 2.87 2yrcA19 TYR 78 H 0.48 0.33 -0.08 -0.55 8.29 8.47 2yrcA19 TYR 78 HA -0.04 0.06 0.27 -0.75 4.56 4.10 2yrcA19 TYR 78 HB2 0.01 -0.02 0.07 -0.04 3.06 3.08 2yrcA19 TYR 78 HB3 -0.06 0.07 -0.03 -0.04 2.98 2.93 2yrcA19 TYR 78 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.06 2yrcA19 TYR 78 HE2 0.10 0.07 -0.11 -0.04 6.85 6.87 2yrcA19 ARG 79 H 0.14 -0.06 -0.80 -0.55 8.46 7.19 2yrcA19 ARG 79 HA 0.05 0.10 0.43 -0.75 4.34 4.16 2yrcA19 ARG 79 HB2 0.06 -0.07 0.06 -0.04 1.90 1.91 2yrcA19 ARG 79 HB3 0.04 0.05 -0.03 -0.04 1.80 1.82 2yrcA19 ARG 79 HG2 0.03 0.04 0.02 -0.04 1.67 1.73 2yrcA19 ARG 79 HG3 0.06 -0.04 -0.01 -0.04 1.67 1.64 2yrcA19 ARG 79 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 2yrcA19 ARG 79 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 2yrcA19 ALA 80 H 0.08 0.31 0.06 -0.55 8.40 8.30 2yrcA19 ALA 80 HA 0.04 0.20 0.76 -0.75 4.34 4.59 2yrcA19 ALA 80 HB3 0.05 -0.01 0.11 -0.04 1.41 1.51 2yrcA19 LYS 81 H 0.03 0.32 -0.70 -0.55 8.42 7.51 2yrcA19 LYS 81 HA 0.00 -0.02 0.19 -0.75 4.32 3.74 2yrcA19 LYS 81 HB2 0.02 0.04 -0.25 -0.04 1.87 1.65 2yrcA19 LYS 81 HB3 0.07 -0.10 0.22 -0.04 1.79 1.95 2yrcA19 LYS 81 HG2 -0.20 -0.03 0.02 -0.04 1.46 1.21 2yrcA19 LYS 81 HG3 -0.48 -0.01 0.06 -0.04 1.46 0.99 2yrcA19 LYS 81 HD2 -0.10 0.39 0.03 -0.04 1.69 1.97 2yrcA19 LYS 81 HD3 -0.04 -0.05 -0.12 -0.04 1.68 1.43 2yrcA19 LYS 81 HE2 -0.05 0.01 0.04 -0.04 2.99 2.95 2yrcA19 LYS 81 HE3 -0.07 -0.06 0.01 -0.04 2.99 2.83 2yrcA19 LEU 82 H 0.23 0.06 -0.47 -0.55 8.37 7.64 2yrcA19 LEU 82 HA 0.23 0.29 1.05 -0.75 4.35 5.17 2yrcA19 LEU 82 HB2 0.10 -0.10 -0.04 -0.04 1.64 1.56 2yrcA19 LEU 82 HB3 0.06 -0.06 -0.03 -0.04 1.64 1.57 2yrcA19 LEU 82 HG 0.08 0.28 -0.11 -0.04 1.64 1.84 2yrcA19 LEU 82 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.85 2yrcA19 LEU 82 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 2yrcA19 TRP 83 H -0.01 0.59 0.17 -0.55 7.97 8.17 2yrcA19 TRP 83 HA -0.04 0.29 0.75 -0.75 4.62 4.87 2yrcA19 TRP 83 HB2 -0.16 -0.00 -0.18 -0.04 3.23 2.85 2yrcA19 TRP 83 HB3 -0.36 0.03 -0.32 -0.04 3.23 2.54 2yrcA19 TRP 83 HD1 -0.33 0.01 -0.43 -0.04 7.22 6.42 2yrcA19 TRP 83 HE1 -0.17 0.33 -0.54 -0.04 10.20 9.78 2yrcA19 TRP 83 HE3 -0.10 0.01 -0.24 -0.04 7.59 7.22 2yrcA19 TRP 83 HZ2 -0.08 0.05 -0.14 -0.04 7.44 7.23 2yrcA19 TRP 83 HZ3 -0.05 0.00 -0.07 -0.04 7.13 6.97 2yrcA19 TRP 83 HH2 -0.05 0.03 -0.25 -0.04 7.19 6.88 2yrcA19 ALA 84 H 0.04 0.78 0.22 -0.55 8.40 8.89 2yrcA19 ALA 84 HA -0.28 0.15 0.67 -0.75 4.34 4.11 2yrcA19 ALA 84 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2yrcA19 CYS 85 H -0.24 0.34 0.12 -0.55 8.50 8.18 2yrcA19 CYS 85 HA -0.04 0.13 0.49 -0.75 4.58 4.40 2yrcA19 CYS 85 HB2 -0.22 0.24 0.23 -0.04 2.97 3.18 2yrcA19 CYS 85 HB3 -0.13 -0.32 0.09 -0.04 2.97 2.56 2yrcA19 ASN 86 H -0.11 0.15 0.19 -0.55 8.53 8.21 2yrcA19 ASN 86 HA -0.31 0.25 0.64 -0.75 4.76 4.58 2yrcA19 ASN 86 HB2 -0.35 0.09 0.03 -0.04 2.88 2.61 2yrcA19 ASN 86 HB3 -0.18 -0.02 -0.02 -0.04 2.79 2.53 2yrcA19 ASN 86 HD21 -0.58 0.05 -0.07 -0.04 7.03 6.39 2yrcA19 ASN 86 HD22 -0.99 0.03 -0.07 -0.04 7.74 6.67 2yrcA19 PHE 87 H -0.18 -0.14 -0.06 -0.55 8.34 7.41 2yrcA19 PHE 87 HA -0.32 0.31 0.83 -0.75 4.62 4.68 2yrcA19 PHE 87 HB2 -0.12 -0.18 0.18 -0.04 3.15 2.99 2yrcA19 PHE 87 HB3 -0.11 0.11 0.01 -0.04 3.06 3.03 2yrcA19 PHE 87 HD2 -0.06 -0.02 0.00 -0.04 7.28 7.16 2yrcA19 PHE 87 HE2 -0.02 0.04 -0.03 -0.04 7.38 7.32 2yrcA19 PHE 87 HZ -0.02 0.03 -0.03 -0.04 7.32 7.26 2yrcA19 CYS 88 H 0.04 0.04 0.08 -0.55 8.50 8.11 2yrcA19 CYS 88 HA 0.03 0.19 0.38 -0.75 4.58 4.42 2yrcA19 CYS 88 HB2 0.00 0.07 0.05 -0.04 2.97 3.05 2yrcA19 CYS 88 HB3 0.00 -0.01 0.09 -0.04 2.97 3.02 2yrcA19 TYR 89 H -0.24 -0.19 -0.66 -0.55 8.29 6.66 2yrcA19 TYR 89 HA -0.06 0.35 0.17 -0.75 4.56 4.26 2yrcA19 TYR 89 HB2 -0.02 0.23 -0.15 -0.04 3.06 3.07 2yrcA19 TYR 89 HB3 -0.04 -0.05 0.15 -0.04 2.98 3.00 2yrcA19 TYR 89 HD2 -0.03 0.01 -0.12 -0.04 7.15 6.98 2yrcA19 TYR 89 HE2 -0.03 -0.05 -0.01 -0.04 6.85 6.72 2yrcA19 GLN 90 H -0.10 -0.08 -0.04 -0.55 8.47 7.70 2yrcA19 GLN 90 HA -0.06 0.27 0.94 -0.75 4.36 4.75 2yrcA19 GLN 90 HB2 -0.06 0.09 -0.11 -0.04 2.15 2.02 2yrcA19 GLN 90 HB3 -0.16 -0.14 0.06 -0.04 2.02 1.74 2yrcA19 GLN 90 HG2 -0.10 -0.09 -0.05 -0.04 2.40 2.12 2yrcA19 GLN 90 HG3 -0.19 0.06 -0.38 -0.04 2.39 1.83 2yrcA19 GLN 90 HE21 -0.09 0.00 -0.02 -0.04 6.97 6.83 2yrcA19 GLN 90 HE22 -0.06 0.01 0.04 -0.04 7.69 7.64 2yrcA19 ARG 91 H -0.11 0.22 0.13 -0.55 8.46 8.15 2yrcA19 ARG 91 HA -0.28 0.03 0.54 -0.75 4.34 3.88 2yrcA19 ARG 91 HB2 -0.09 -0.00 0.18 -0.04 1.90 1.95 2yrcA19 ARG 91 HB3 -0.11 0.07 -0.03 -0.04 1.80 1.70 2yrcA19 ARG 91 HG2 -0.08 -0.02 -0.04 -0.04 1.67 1.48 2yrcA19 ARG 91 HG3 -0.06 0.01 -0.01 -0.04 1.67 1.57 2yrcA19 ARG 91 HD2 -0.04 0.01 0.01 -0.04 3.22 3.16 2yrcA19 ARG 91 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.13 2yrcA19 ASN 92 H -0.73 0.47 0.28 -0.55 8.53 8.00 2yrcA19 ASN 92 HA -0.22 0.19 0.92 -0.75 4.76 4.89 2yrcA19 ASN 92 HB2 -1.70 0.08 0.03 -0.04 2.88 1.25 2yrcA19 ASN 92 HB3 -0.15 -0.01 0.15 -0.04 2.79 2.74 2yrcA19 ASN 92 HD21 -1.86 0.15 0.09 -0.04 7.03 5.36 2yrcA19 ASN 92 HD22 -0.60 -0.17 0.01 -0.04 7.74 6.93 2yrcA19 GLN 93 H 0.11 0.13 0.17 -0.55 8.47 8.33 2yrcA19 GLN 93 HA 0.24 0.26 1.07 -0.75 4.36 5.18 2yrcA19 GLN 93 HB2 0.10 -0.09 0.10 -0.04 2.15 2.22 2yrcA19 GLN 93 HB3 0.14 0.14 0.04 -0.04 2.02 2.30 2yrcA19 GLN 93 HG2 0.06 -0.04 -0.15 -0.04 2.40 2.23 2yrcA19 GLN 93 HG3 0.06 -0.05 -0.02 -0.04 2.39 2.34 2yrcA19 GLN 93 HE21 0.05 -0.09 -0.02 -0.04 6.97 6.86 2yrcA19 GLN 93 HE22 0.06 0.02 -0.03 -0.04 7.69 7.70 2yrcA19 PHE 94 H 0.35 0.42 0.17 -0.55 8.34 8.72 2yrcA19 PHE 94 HA -0.20 -0.01 0.30 -0.75 4.62 3.96 2yrcA19 PHE 94 HB2 -0.17 0.04 0.13 -0.04 3.15 3.10 2yrcA19 PHE 94 HB3 -0.29 0.08 -0.04 -0.04 3.06 2.77 2yrcA19 PHE 94 HD2 -0.34 0.06 -0.17 -0.04 7.28 6.79 2yrcA19 PHE 94 HE2 -0.34 -0.03 -0.20 -0.04 7.38 6.76 2yrcA19 PHE 94 HZ -0.58 -0.02 -0.14 -0.04 7.32 6.53 2yrcA19 PRO 95 HA 0.08 0.14 0.40 -0.51 4.44 4.56 2yrcA19 PRO 95 HB2 0.05 -0.12 -0.06 -0.04 2.28 2.12 2yrcA19 PRO 95 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 2yrcA19 PRO 95 HG2 0.12 -0.06 -0.19 -0.04 2.03 1.87 2yrcA19 PRO 95 HG3 -0.09 0.04 -0.02 -0.04 2.03 1.93 2yrcA19 PRO 95 HD2 0.02 0.05 0.13 -0.04 3.68 3.84 2yrcA19 PRO 95 HD3 -0.35 0.15 0.12 -0.04 3.65 3.53 2yrcA19 PRO 96 HA 0.08 0.13 0.43 -0.51 4.44 4.57 2yrcA19 PRO 96 HB2 0.04 0.03 -0.00 -0.04 2.28 2.30 2yrcA19 PRO 96 HB3 0.05 0.05 0.11 -0.04 2.02 2.18 2yrcA19 PRO 96 HG2 0.04 0.02 0.06 -0.04 2.03 2.10 2yrcA19 PRO 96 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 2yrcA19 PRO 96 HD2 0.05 0.08 0.19 -0.04 3.68 3.97 2yrcA19 PRO 96 HD3 0.06 0.18 0.18 -0.04 3.65 4.03 2yrcA19 SER 97 H 0.07 0.13 -0.32 -0.55 8.46 7.79 2yrcA19 SER 97 HA 0.01 0.18 0.87 -0.75 4.49 4.79 2yrcA19 SER 97 HB2 0.02 0.00 0.13 -0.04 3.95 4.05 2yrcA19 SER 97 HB3 -0.01 -0.00 0.07 -0.04 3.93 3.95 2yrcA19 TYR 98 H 0.12 0.21 -0.10 -0.55 8.29 7.97 2yrcA19 TYR 98 HA -0.01 0.18 0.86 -0.75 4.56 4.83 2yrcA19 TYR 98 HB2 0.09 -0.00 0.01 -0.04 3.06 3.11 2yrcA19 TYR 98 HB3 0.08 0.09 -0.05 -0.04 2.98 3.06 2yrcA19 TYR 98 HD2 -0.03 0.06 -0.13 -0.04 7.15 7.01 2yrcA19 TYR 98 HE2 -0.15 0.08 -0.02 -0.04 6.85 6.72 2yrcA19 ALA 99 H -1.15 0.05 0.08 -0.55 8.40 6.83 2yrcA19 ALA 99 HA -0.78 0.15 0.31 -0.75 4.34 3.27 2yrcA19 ALA 99 HB3 -0.42 0.01 0.07 -0.04 1.41 1.03 2yrcA19 GLY 100 H -0.17 -0.08 -0.52 -0.55 8.43 7.12 2yrcA19 GLY 100 HA2 -0.08 0.01 0.30 -0.51 4.01 3.73 2yrcA19 GLY 100 HA3 -0.06 0.00 0.22 -0.51 4.01 3.66 2yrcA19 ILE 101 H -0.04 0.21 -0.17 -0.55 8.25 7.70 2yrcA19 ILE 101 HA -0.01 -0.17 0.36 -0.75 4.18 3.61 2yrcA19 ILE 101 HB 0.06 0.15 0.04 -0.04 1.89 2.10 2yrcA19 ILE 101 HG12 -0.01 -0.05 0.10 -0.04 1.49 1.49 2yrcA19 ILE 101 HG13 0.00 0.03 0.21 -0.04 1.21 1.42 2yrcA19 ILE 101 HG23 0.01 -0.13 -0.10 -0.04 0.93 0.68 2yrcA19 ILE 101 HD13 0.01 -0.03 0.11 -0.04 0.88 0.93 2yrcA19 SER 102 H 0.00 -0.00 0.16 -0.55 8.46 8.07 2yrcA19 SER 102 HA 0.01 0.28 0.55 -0.75 4.49 4.58 2yrcA19 SER 102 HB2 0.00 0.01 0.11 -0.04 3.95 4.04 2yrcA19 SER 102 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 2yrcA19 GLU 103 H 0.02 0.04 0.02 -0.55 8.60 8.13 2yrcA19 GLU 103 HA 0.03 0.07 0.33 -0.75 4.29 3.97 2yrcA19 GLU 103 HB2 0.02 -0.05 -0.00 -0.04 2.09 2.02 2yrcA19 GLU 103 HB3 0.03 0.05 -0.06 -0.04 1.99 1.96 2yrcA19 GLU 103 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 2yrcA19 GLU 103 HG3 0.01 0.04 -0.01 -0.04 2.34 2.34 2yrcA19 LEU 104 H 0.08 0.02 -0.74 -0.55 8.37 7.18 2yrcA19 LEU 104 HA 0.22 0.08 0.39 -0.75 4.35 4.29 2yrcA19 LEU 104 HB2 0.22 0.18 -0.11 -0.04 1.64 1.89 2yrcA19 LEU 104 HB3 0.34 -0.02 0.02 -0.04 1.64 1.95 2yrcA19 LEU 104 HG 0.09 -0.12 -0.15 -0.04 1.64 1.42 2yrcA19 LEU 104 HD13 0.22 0.00 -0.07 -0.04 0.93 1.05 2yrcA19 LEU 104 HD23 0.19 0.00 -0.14 -0.04 0.89 0.90 2yrcA19 ASN 105 H 0.08 0.32 -0.78 -0.55 8.53 7.61 2yrcA19 ASN 105 HA 0.07 0.12 0.65 -0.75 4.76 4.85 2yrcA19 ASN 105 HB2 0.03 0.01 0.15 -0.04 2.88 3.03 2yrcA19 ASN 105 HB3 0.02 -0.10 -0.02 -0.04 2.79 2.66 2yrcA19 ASN 105 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 2yrcA19 ASN 105 HD22 0.00 -0.06 0.02 -0.04 7.74 7.67 2yrcA19 GLN 106 H 0.04 0.18 0.11 -0.55 8.47 8.25 2yrcA19 GLN 106 HA -0.01 0.22 0.89 -0.75 4.36 4.70 2yrcA19 GLN 106 HB2 0.00 -0.05 0.02 -0.04 2.15 2.08 2yrcA19 GLN 106 HB3 -0.02 0.08 0.03 -0.04 2.02 2.07 2yrcA19 GLN 106 HG2 -0.00 0.07 -0.00 -0.04 2.40 2.42 2yrcA19 GLN 106 HG3 0.01 -0.05 -0.24 -0.04 2.39 2.06 2yrcA19 GLN 106 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2yrcA19 GLN 106 HE22 -0.00 -0.03 -0.02 -0.04 7.69 7.60 2yrcA19 PRO 107 HA -0.20 0.03 0.43 -0.51 4.44 4.20 2yrcA19 PRO 107 HB2 -0.12 -0.00 -0.02 -0.04 2.28 2.10 2yrcA19 PRO 107 HB3 -0.30 0.01 0.09 -0.04 2.02 1.77 2yrcA19 PRO 107 HG2 -0.07 0.03 0.11 -0.04 2.03 2.06 2yrcA19 PRO 107 HG3 -0.11 0.04 0.08 -0.04 2.03 1.99 2yrcA19 PRO 107 HD2 -0.05 0.10 0.22 -0.04 3.68 3.91 2yrcA19 PRO 107 HD3 -0.12 0.18 0.17 -0.04 3.65 3.84 2yrcA19 ALA 108 H -0.05 0.13 0.12 -0.55 8.40 8.06 2yrcA19 ALA 108 HA -0.01 0.11 0.20 -0.75 4.34 3.89 2yrcA19 ALA 108 HB3 0.00 0.01 0.14 -0.04 1.41 1.52